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 1gew_1_A DATA FIRST_RESID 5 DATA SEQUENCE TITDLARENV RNLXXXXXXX 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 0.000 174.700 174.700 -0.001 0.000 1.109 5 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 5 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 6 I N 1.503 122.072 120.570 -0.001 0.000 2.226 6 I HA -0.128 4.047 4.170 0.010 0.000 0.245 6 I C 3.130 179.246 176.117 -0.001 0.000 1.100 6 I CA 2.666 63.965 61.300 -0.001 0.000 1.374 6 I CB -1.915 36.084 38.000 -0.001 0.000 1.057 6 I HN 1.055 nan 8.210 nan 0.000 0.413 7 T N -1.421 113.133 114.554 -0.001 0.000 2.833 7 T HA -0.171 4.185 4.350 0.010 0.000 0.269 7 T C 1.368 176.067 174.700 -0.001 0.000 1.054 7 T CA 1.444 63.543 62.100 -0.002 0.000 1.135 7 T CB -0.534 68.333 68.868 -0.002 0.000 0.869 7 T HN 0.177 nan 8.240 nan 0.000 0.466 8 D N 1.100 121.500 120.400 -0.001 0.000 2.309 8 D HA 0.072 4.718 4.640 0.010 0.000 0.212 8 D C 1.772 178.072 176.300 -0.000 0.000 0.968 8 D CA 0.528 54.528 54.000 -0.001 0.000 0.882 8 D CB -0.270 40.530 40.800 -0.000 0.000 0.918 8 D HN 0.425 nan 8.370 nan 0.000 0.503 9 L N -0.150 121.072 121.223 -0.001 0.000 2.375 9 L HA 0.223 4.569 4.340 0.010 0.000 0.215 9 L C 1.224 178.093 176.870 -0.001 0.000 1.108 9 L CA -0.240 54.600 54.840 -0.001 0.000 0.830 9 L CB -0.244 41.815 42.059 -0.001 0.000 0.959 9 L HN -0.061 nan 8.230 nan 0.000 0.457 10 A N 0.812 123.632 122.820 -0.001 0.000 2.448 10 A HA 0.234 4.560 4.320 0.010 0.000 0.239 10 A C 0.296 177.880 177.584 -0.001 0.000 1.080 10 A CA -0.198 51.838 52.037 -0.001 0.000 0.779 10 A CB 0.117 19.115 19.000 -0.002 0.000 1.026 10 A HN 0.249 nan 8.150 nan 0.000 0.499 11 R N 0.608 121.107 120.500 -0.001 0.000 2.643 11 R HA 0.072 4.417 4.340 0.010 0.000 0.270 11 R C 0.876 177.176 176.300 0.000 0.000 1.061 11 R CA -0.062 56.038 56.100 0.000 0.000 1.107 11 R CB 0.494 30.794 30.300 0.001 0.000 0.999 11 R HN 0.870 nan 8.270 nan 0.000 0.460 12 E N 2.143 122.344 120.200 0.002 0.000 2.058 12 E HA -0.292 4.064 4.350 0.010 0.000 0.194 12 E C 1.586 178.187 176.600 0.001 0.000 0.997 12 E CA 1.669 58.070 56.400 0.002 0.000 0.801 12 E CB -0.113 29.589 29.700 0.003 0.000 0.746 12 E HN 0.662 nan 8.360 nan 0.000 0.450 13 N N 1.342 120.044 118.700 0.003 0.000 2.149 13 N HA -0.144 4.602 4.740 0.010 0.000 0.188 13 N C 1.909 177.418 175.510 -0.001 0.000 1.019 13 N CA 1.365 54.417 53.050 0.002 0.000 0.857 13 N CB -0.611 37.879 38.487 0.005 0.000 0.997 13 N HN 0.045 nan 8.380 nan 0.000 0.426 14 V N 1.244 121.156 119.914 -0.002 0.000 2.548 14 V HA -0.063 4.063 4.120 0.010 0.000 0.249 14 V C 2.742 178.832 176.094 -0.006 0.000 1.055 14 V CA 1.205 63.502 62.300 -0.005 0.000 1.065 14 V CB -0.582 31.239 31.823 -0.005 0.000 0.681 14 V HN 0.293 nan 8.190 nan 0.000 0.462 15 R N 0.544 121.042 120.500 -0.004 0.000 2.120 15 R HA -0.075 4.271 4.340 0.010 0.000 0.234 15 R C 1.381 177.678 176.300 -0.005 0.000 1.123 15 R CA 1.259 57.357 56.100 -0.004 0.000 0.975 15 R CB -0.169 30.130 30.300 -0.002 0.000 0.866 15 R HN 0.522 nan 8.270 nan 0.000 0.446 16 N N 0.118 118.815 118.700 -0.004 0.000 2.230 16 N HA 0.099 4.845 4.740 0.010 0.000 0.202 16 N C 0.429 175.934 175.510 -0.008 0.000 1.119 16 N CA 0.074 53.121 53.050 -0.005 0.000 0.851 16 N CB 0.466 38.951 38.487 -0.002 0.000 0.990 16 N HN 0.092 nan 8.380 nan 0.000 0.497 33 W N 5.865 127.152 121.300 -0.022 0.000 2.288 33 W HA 0.739 5.405 4.660 0.010 0.000 0.325 33 W C 0.243 176.778 176.519 0.027 0.000 1.019 33 W CA -0.425 56.921 57.345 0.002 0.000 1.403 33 W CB 1.274 30.738 29.460 0.007 0.000 1.226 33 W HN 0.449 nan 8.180 nan 0.000 0.391 34 L N 4.657 126.007 121.223 0.212 0.000 3.083 34 L HA 0.187 4.533 4.340 0.010 0.000 0.286 34 L C 0.965 177.950 176.870 0.192 0.000 1.307 34 L CA -0.062 54.882 54.840 0.172 0.000 0.897 34 L CB -0.249 41.875 42.059 0.108 0.000 1.306 34 L HN 0.499 nan 8.230 nan 0.000 0.569 35 N N -0.091 118.761 118.700 0.254 0.000 2.166 35 N HA 0.108 4.854 4.740 0.010 0.000 0.213 35 N C 0.716 176.334 175.510 0.180 0.000 1.222 35 N CA 0.433 53.624 53.050 0.235 0.000 0.900 35 N CB 1.001 39.685 38.487 0.327 0.000 1.055 35 N HN 0.175 nan 8.380 nan 0.000 0.515 36 A N 0.385 123.310 122.820 0.174 0.000 2.571 36 A HA 0.307 4.633 4.320 0.010 0.000 0.274 36 A C 0.050 177.721 177.584 0.145 0.000 1.196 36 A CA -0.353 51.764 52.037 0.133 0.000 0.957 36 A CB -0.154 18.913 19.000 0.112 0.000 1.150 36 A HN 0.120 nan 8.150 nan 0.000 0.539 37 N N 0.688 119.487 118.700 0.165 0.000 2.747 37 N HA -0.152 4.594 4.740 0.010 0.000 0.249 37 N C -0.513 175.167 175.510 0.283 0.000 1.107 37 N CA 1.526 54.723 53.050 0.245 0.000 0.707 37 N CB -1.529 37.145 38.487 0.312 0.000 1.054 37 N HN 0.821 nan 8.380 nan 0.000 0.555 38 E N -0.465 119.867 120.200 0.220 0.000 2.283 38 E HA 0.242 4.598 4.350 0.010 0.000 0.271 38 E C -0.050 176.703 176.600 0.254 0.000 1.031 38 E CA -0.779 55.756 56.400 0.225 0.000 0.868 38 E CB 0.742 30.535 29.700 0.155 0.000 1.094 38 E HN 0.202 nan 8.360 nan 0.000 0.401 39 Y N 4.251 124.657 120.300 0.178 0.000 2.526 39 Y HA 0.023 4.579 4.550 0.010 0.000 0.330 39 Y C -1.341 174.640 175.900 0.135 0.000 1.156 39 Y CA -1.760 56.442 58.100 0.170 0.000 1.419 39 Y CB 0.712 39.271 38.460 0.164 0.000 1.250 39 Y HN 0.468 nan 8.280 nan 0.000 0.540 40 P HA -0.098 nan 4.420 nan 0.000 0.219 40 P C -0.277 176.939 177.300 -0.139 0.000 1.146 40 P CA 1.140 64.114 63.100 -0.210 0.000 0.808 40 P CB 0.282 31.843 31.700 -0.231 0.000 0.779 41 T N 0.426 114.854 114.554 -0.210 0.000 2.856 41 T HA 0.579 4.935 4.350 0.010 0.000 0.283 41 T C -0.342 174.531 174.700 0.288 0.000 1.008 41 T CA -0.462 61.681 62.100 0.071 0.000 0.997 41 T CB 1.909 70.826 68.868 0.082 0.000 0.992 41 T HN 0.024 nan 8.240 nan 0.000 0.454 42 A N 2.731 125.661 122.820 0.183 0.000 2.409 42 A HA 0.556 4.882 4.320 0.010 0.000 0.267 42 A C 0.052 177.729 177.584 0.155 0.000 1.127 42 A CA -0.427 51.714 52.037 0.174 0.000 0.795 42 A CB -0.017 19.049 19.000 0.111 0.000 1.061 42 A HN 0.689 nan 8.150 nan 0.000 0.502 43 V N 4.131 124.145 119.914 0.167 0.000 2.383 43 V HA 0.166 4.292 4.120 0.010 0.000 0.275 43 V C 0.398 176.519 176.094 0.044 0.000 1.036 43 V CA -0.464 61.883 62.300 0.079 0.000 0.889 43 V CB 1.048 32.935 31.823 0.108 0.000 0.985 43 V HN 0.959 nan 8.190 nan 0.000 0.459 44 E N 3.945 124.078 120.200 -0.112 0.000 2.338 44 E HA 0.481 4.837 4.350 0.010 0.000 0.272 44 E C -1.333 175.043 176.600 -0.374 0.000 1.029 44 E CA 0.068 56.396 56.400 -0.119 0.000 0.872 44 E CB 1.021 30.669 29.700 -0.086 0.000 1.015 44 E HN 0.496 nan 8.360 nan 0.000 0.417 45 F N 0.880 120.840 119.950 0.016 0.000 2.613 45 F HA 0.303 4.836 4.527 0.011 0.000 0.310 45 F C -0.037 175.767 175.800 0.007 0.000 1.085 45 F CA -0.698 57.309 58.000 0.011 0.000 0.945 45 F CB 2.055 41.061 39.000 0.011 0.000 1.298 45 F HN 0.236 nan 8.300 nan 0.000 0.455 46 Q N 2.401 122.327 119.800 0.210 0.000 2.389 46 Q HA 0.567 4.913 4.340 0.010 0.000 0.277 46 Q C -1.263 174.797 176.000 0.100 0.000 1.082 46 Q CA -1.122 54.750 55.803 0.115 0.000 0.810 46 Q CB 3.320 32.095 28.738 0.061 0.000 1.374 46 Q HN 0.513 nan 8.270 nan 0.000 0.422 47 L N 1.143 122.403 121.223 0.062 0.000 2.485 47 L HA 0.091 4.437 4.340 0.010 0.000 0.275 47 L C 1.275 178.166 176.870 0.035 0.000 1.207 47 L CA 0.497 55.360 54.840 0.040 0.000 0.855 47 L CB 0.111 42.181 42.059 0.019 0.000 1.114 47 L HN 0.916 nan 8.230 nan 0.000 0.485 48 T N -2.056 112.516 114.554 0.029 0.000 2.975 48 T HA 0.137 4.493 4.350 0.010 0.000 0.261 48 T C 0.495 175.204 174.700 0.014 0.000 0.984 48 T CA -0.279 61.836 62.100 0.025 0.000 0.911 48 T CB 0.300 69.188 68.868 0.033 0.000 1.127 48 T HN 0.595 nan 8.240 nan 0.000 0.514 49 Q N 1.872 121.677 119.800 0.008 0.000 2.413 49 Q HA 0.373 4.719 4.340 0.010 0.000 0.258 49 Q C -0.841 175.155 176.000 -0.007 0.000 1.037 49 Q CA -0.526 55.278 55.803 0.001 0.000 0.764 49 Q CB 1.569 30.307 28.738 -0.001 0.000 1.217 49 Q HN 0.174 nan 8.270 nan 0.000 0.490 50 Q N 2.017 121.813 119.800 -0.007 0.000 3.006 50 Q HA 0.090 4.436 4.340 0.010 0.000 0.260 50 Q C 0.252 176.241 176.000 -0.019 0.000 1.356 50 Q CA 0.133 55.928 55.803 -0.013 0.000 1.070 50 Q CB 0.237 28.969 28.738 -0.010 0.000 1.507 50 Q HN 0.682 nan 8.270 nan 0.000 0.568 51 T N -3.385 111.154 114.554 -0.025 0.000 3.339 51 T HA 0.265 4.621 4.350 0.010 0.000 0.292 51 T C 1.220 175.889 174.700 -0.052 0.000 1.012 51 T CA -0.268 61.813 62.100 -0.031 0.000 0.937 51 T CB -0.205 68.650 68.868 -0.022 0.000 1.164 51 T HN 0.305 nan 8.240 nan 0.000 0.509 52 L N 1.759 122.947 121.223 -0.058 0.000 2.349 52 L HA -0.092 4.254 4.340 0.010 0.000 0.220 52 L C 2.626 179.426 176.870 -0.117 0.000 1.130 52 L CA 1.161 55.950 54.840 -0.084 0.000 0.791 52 L CB -0.724 41.292 42.059 -0.072 0.000 0.918 52 L HN 0.532 nan 8.230 nan 0.000 0.444 53 N N -0.088 118.554 118.700 -0.098 0.000 2.409 53 N HA -0.086 4.660 4.740 0.010 0.000 0.179 53 N C 0.731 176.155 175.510 -0.144 0.000 1.032 53 N CA 0.525 53.508 53.050 -0.112 0.000 0.898 53 N CB 0.060 38.504 38.487 -0.071 0.000 0.971 53 N HN 0.220 nan 8.380 nan 0.000 0.441 54 R N 0.351 120.778 120.500 -0.122 0.000 2.536 54 R HA 0.257 4.603 4.340 0.010 0.000 0.279 54 R C -0.580 175.616 176.300 -0.175 0.000 1.001 54 R CA -0.850 55.189 56.100 -0.102 0.000 1.027 54 R CB 0.207 30.487 30.300 -0.033 0.000 1.096 54 R HN 0.093 nan 8.270 nan 0.000 0.502 55 Y N 2.586 122.763 120.300 -0.206 0.000 2.497 55 Y HA 0.075 4.631 4.550 0.010 0.000 0.334 55 Y C -1.070 174.672 175.900 -0.263 0.000 1.199 55 Y CA -0.395 57.474 58.100 -0.384 0.000 1.425 55 Y CB 0.046 38.090 38.460 -0.693 0.000 1.291 55 Y HN 0.396 nan 8.280 nan 0.000 0.562 56 P HA 0.094 nan 4.420 nan 0.000 0.276 56 P C -1.165 176.255 177.300 0.200 0.000 1.261 56 P CA -0.671 62.462 63.100 0.055 0.000 0.800 56 P CB 0.917 32.650 31.700 0.055 0.000 1.066 57 E N -0.538 119.759 120.200 0.161 0.000 2.390 57 E HA 0.053 4.409 4.350 0.010 0.000 0.261 57 E C 0.957 177.674 176.600 0.196 0.000 1.076 57 E CA -0.744 55.764 56.400 0.180 0.000 0.905 57 E CB 0.253 30.011 29.700 0.098 0.000 0.984 57 E HN 0.405 nan 8.360 nan 0.000 0.427 58 C N 2.250 121.628 119.300 0.129 0.000 2.413 58 C HA -0.131 4.335 4.460 0.010 0.000 0.276 58 C C 0.568 175.566 174.990 0.015 0.000 1.248 58 C CA 0.906 59.932 59.018 0.013 0.000 1.742 58 C CB -0.646 27.023 27.740 -0.119 0.000 2.017 58 C HN 0.633 nan 8.230 nan 0.000 0.481 59 Q N 0.519 120.333 119.800 0.022 0.000 2.616 59 Q HA 0.322 4.668 4.340 0.010 0.000 0.250 59 Q C -2.630 173.392 176.000 0.037 0.000 0.991 59 Q CA -1.583 54.231 55.803 0.018 0.000 0.707 59 Q CB 1.052 29.799 28.738 0.015 0.000 1.247 59 Q HN 0.351 nan 8.270 nan 0.000 0.491 60 P HA -0.112 nan 4.420 nan 0.000 0.255 60 P C 0.817 178.148 177.300 0.052 0.000 1.161 60 P CA 0.513 63.638 63.100 0.043 0.000 0.768 60 P CB 0.603 32.321 31.700 0.030 0.000 0.746 61 K N 4.442 124.871 120.400 0.047 0.000 2.063 61 K HA -0.226 4.100 4.320 0.010 0.000 0.208 61 K C 1.802 178.433 176.600 0.052 0.000 1.048 61 K CA 1.735 58.051 56.287 0.048 0.000 0.928 61 K CB -0.400 32.123 32.500 0.039 0.000 0.713 61 K HN 0.426 nan 8.250 nan 0.000 0.442 62 A N 0.603 123.451 122.820 0.046 0.000 1.883 62 A HA -0.129 4.197 4.320 0.010 0.000 0.217 62 A C 2.255 179.876 177.584 0.060 0.000 1.186 62 A CA 1.866 53.929 52.037 0.044 0.000 0.624 62 A CB -0.756 18.264 19.000 0.033 0.000 0.822 62 A HN 0.181 nan 8.150 nan 0.000 0.444 63 V N 0.171 120.130 119.914 0.075 0.000 2.295 63 V HA -0.273 3.853 4.120 0.010 0.000 0.246 63 V C 2.427 178.634 176.094 0.189 0.000 1.049 63 V CA 2.049 64.425 62.300 0.127 0.000 1.024 63 V CB -0.718 31.185 31.823 0.133 0.000 0.648 63 V HN 0.562 nan 8.190 nan 0.000 0.447 64 I N -0.246 120.426 120.570 0.171 0.000 2.252 64 I HA -0.220 3.956 4.170 0.010 0.000 0.245 64 I C 2.588 178.782 176.117 0.127 0.000 1.102 64 I CA 1.594 63.002 61.300 0.180 0.000 1.385 64 I CB -0.311 37.770 38.000 0.136 0.000 1.064 64 I HN 0.411 nan 8.210 nan 0.000 0.414 65 E N 0.503 120.755 120.200 0.087 0.000 2.107 65 E HA -0.172 4.184 4.350 0.010 0.000 0.191 65 E C 1.802 178.429 176.600 0.045 0.000 0.982 65 E CA 0.858 57.292 56.400 0.057 0.000 0.809 65 E CB -0.051 29.675 29.700 0.043 0.000 0.756 65 E HN 0.431 nan 8.360 nan 0.000 0.459 66 N N 0.216 118.946 118.700 0.050 0.000 2.188 66 N HA -0.153 4.593 4.740 0.010 0.000 0.184 66 N C 1.486 176.996 175.510 -0.000 0.000 1.018 66 N CA 0.865 53.931 53.050 0.026 0.000 0.858 66 N CB -0.317 38.185 38.487 0.024 0.000 0.989 66 N HN 0.204 nan 8.380 nan 0.000 0.426 67 Y N 1.195 121.434 120.300 -0.102 0.000 2.263 67 Y HA 0.019 4.575 4.550 0.011 0.000 0.292 67 Y C 2.199 178.048 175.900 -0.085 0.000 1.130 67 Y CA 1.210 59.187 58.100 -0.206 0.000 1.179 67 Y CB -0.312 37.764 38.460 -0.640 0.000 0.998 67 Y HN 0.063 nan 8.280 nan 0.000 0.532 68 A N -0.140 122.685 122.820 0.008 0.000 1.933 68 A HA -0.222 4.104 4.320 0.010 0.000 0.218 68 A C 2.093 179.629 177.584 -0.081 0.000 1.175 68 A CA 1.833 53.860 52.037 -0.017 0.000 0.628 68 A CB -0.582 18.436 19.000 0.031 0.000 0.814 68 A HN 0.609 nan 8.150 nan 0.000 0.444 69 Q N -1.987 117.778 119.800 -0.058 0.000 2.079 69 Q HA -0.181 4.165 4.340 0.010 0.000 0.200 69 Q C 2.050 177.993 176.000 -0.095 0.000 0.974 69 Q CA 1.698 57.468 55.803 -0.055 0.000 0.840 69 Q CB -0.361 28.367 28.738 -0.017 0.000 0.898 69 Q HN 0.864 nan 8.270 nan 0.000 0.430 70 Y N 0.913 121.066 120.300 -0.245 0.000 2.145 70 Y HA -0.188 4.367 4.550 0.009 0.000 0.286 70 Y C 2.038 177.744 175.900 -0.323 0.000 1.145 70 Y CA 1.597 59.518 58.100 -0.297 0.000 1.148 70 Y CB -0.424 37.778 38.460 -0.430 0.000 0.981 70 Y HN 0.027 nan 8.280 nan 0.000 0.507 71 A N -0.238 122.131 122.820 -0.751 0.000 2.167 71 A HA 0.279 4.605 4.320 0.010 0.000 0.214 71 A C 1.855 179.228 177.584 -0.352 0.000 1.151 71 A CA 0.841 52.479 52.037 -0.664 0.000 0.735 71 A CB -1.366 17.369 19.000 -0.442 0.000 0.802 71 A HN 1.126 nan 8.150 nan 0.000 0.467 72 G N -0.798 107.847 108.800 -0.258 0.000 2.198 72 G HA2 -0.089 3.877 3.960 0.010 0.000 0.257 72 G HA3 -0.089 3.877 3.960 0.010 0.000 0.257 72 G C 0.271 175.115 174.900 -0.093 0.000 1.042 72 G CA 0.778 45.788 45.100 -0.151 0.000 0.791 72 G HN 1.745 nan 8.290 nan 0.000 0.502 73 V N -4.548 115.320 119.914 -0.076 0.000 3.158 73 V HA 0.871 4.997 4.120 0.010 0.000 0.315 73 V C 0.503 176.592 176.094 -0.008 0.000 1.148 73 V CA -1.790 60.493 62.300 -0.027 0.000 1.042 73 V CB 1.464 33.285 31.823 -0.004 0.000 1.101 73 V HN 0.247 nan 8.190 nan 0.000 0.448 74 K N 1.311 121.717 120.400 0.010 0.000 2.237 74 K HA 0.361 4.687 4.320 0.010 0.000 0.270 74 K C -1.978 174.642 176.600 0.033 0.000 1.015 74 K CA -1.273 55.024 56.287 0.018 0.000 0.949 74 K CB 1.076 33.588 32.500 0.020 0.000 0.976 74 K HN 0.463 nan 8.250 nan 0.000 0.472 75 P HA -0.211 nan 4.420 nan 0.000 0.220 75 P C 0.560 177.894 177.300 0.056 0.000 1.148 75 P CA 1.128 64.259 63.100 0.051 0.000 0.803 75 P CB 0.175 31.900 31.700 0.043 0.000 0.782 76 E N -0.076 120.151 120.200 0.045 0.000 2.511 76 E HA -0.131 4.225 4.350 0.010 0.000 0.196 76 E C 0.953 177.583 176.600 0.051 0.000 1.066 76 E CA 0.737 57.163 56.400 0.044 0.000 0.871 76 E CB -0.520 29.201 29.700 0.034 0.000 0.863 76 E HN 0.413 nan 8.360 nan 0.000 0.520 77 Q N 0.601 120.436 119.800 0.057 0.000 2.198 77 Q HA 0.236 4.582 4.340 0.010 0.000 0.209 77 Q C -0.488 175.563 176.000 0.085 0.000 0.848 77 Q CA -0.141 55.700 55.803 0.063 0.000 0.974 77 Q CB 1.560 30.330 28.738 0.053 0.000 1.115 77 Q HN 0.019 nan 8.270 nan 0.000 0.494 78 V N 1.280 121.253 119.914 0.099 0.000 2.680 78 V HA 0.509 4.635 4.120 0.010 0.000 0.309 78 V C -0.892 175.278 176.094 0.126 0.000 1.052 78 V CA -0.950 61.433 62.300 0.140 0.000 0.908 78 V CB 2.183 34.116 31.823 0.183 0.000 1.001 78 V HN 0.116 nan 8.190 nan 0.000 0.431 79 L N 4.416 125.717 121.223 0.131 0.000 2.438 79 L HA 0.790 5.136 4.340 0.010 0.000 0.270 79 L C -0.969 175.912 176.870 0.019 0.000 0.972 79 L CA -0.407 54.473 54.840 0.067 0.000 0.831 79 L CB 1.965 44.049 42.059 0.041 0.000 1.273 79 L HN 0.528 nan 8.230 nan 0.000 0.405 80 V N 4.875 124.746 119.914 -0.073 0.000 2.472 80 V HA 0.874 5.000 4.120 0.010 0.000 0.290 80 V C -0.148 175.771 176.094 -0.291 0.000 1.037 80 V CA 0.588 62.674 62.300 -0.357 0.000 0.908 80 V CB 1.776 33.379 31.823 -0.367 0.000 0.985 80 V HN 1.051 nan 8.190 nan 0.000 0.454 81 S N 5.625 121.100 115.700 -0.375 0.000 2.720 81 S HA 0.532 5.008 4.470 0.010 0.000 0.287 81 S C -0.313 174.143 174.600 -0.239 0.000 1.168 81 S CA -0.946 57.118 58.200 -0.227 0.000 0.832 81 S CB 1.339 64.454 63.200 -0.142 0.000 1.166 81 S HN 0.838 nan 8.310 nan 0.000 0.493 82 R N 1.006 121.418 120.500 -0.148 0.000 3.247 82 R HA 0.456 4.802 4.340 0.010 0.000 0.212 82 R C 0.757 176.987 176.300 -0.116 0.000 1.604 82 R CA 1.045 57.070 56.100 -0.125 0.000 1.279 82 R CB -1.195 29.059 30.300 -0.077 0.000 1.277 82 R HN 1.336 nan 8.270 nan 0.000 0.669 83 G N 1.136 109.838 108.800 -0.163 0.000 2.814 83 G HA2 -0.284 3.682 3.960 0.010 0.000 0.677 83 G HA3 -0.284 3.682 3.960 0.010 0.000 0.677 83 G C 0.454 175.296 174.900 -0.097 0.000 1.429 83 G CA -0.368 44.658 45.100 -0.124 0.000 0.868 83 G HN 0.579 nan 8.290 nan 0.000 0.553 84 A N -0.675 122.111 122.820 -0.057 0.000 2.067 84 A HA 0.108 4.434 4.320 0.010 0.000 0.219 84 A C 1.995 179.607 177.584 0.047 0.000 1.158 84 A CA 2.302 54.337 52.037 -0.004 0.000 0.661 84 A CB -0.308 18.694 19.000 0.003 0.000 0.801 84 A HN 0.728 nan 8.150 nan 0.000 0.452 85 D N -0.345 120.079 120.400 0.041 0.000 2.144 85 D HA -0.163 4.483 4.640 0.010 0.000 0.199 85 D C 1.870 178.190 176.300 0.034 0.000 0.984 85 D CA 1.545 55.582 54.000 0.061 0.000 0.834 85 D CB -0.182 40.641 40.800 0.039 0.000 0.955 85 D HN 0.742 nan 8.370 nan 0.000 0.465 86 E N -0.125 120.077 120.200 0.003 0.000 2.152 86 E HA -0.080 4.276 4.350 0.010 0.000 0.192 86 E C 2.111 178.728 176.600 0.028 0.000 0.983 86 E CA 1.051 57.450 56.400 -0.001 0.000 0.818 86 E CB -0.213 29.467 29.700 -0.033 0.000 0.758 86 E HN 0.241 nan 8.360 nan 0.000 0.467 87 G N 1.198 110.019 108.800 0.035 0.000 2.442 87 G HA2 -0.251 3.715 3.960 0.010 0.000 0.219 87 G HA3 -0.251 3.715 3.960 0.010 0.000 0.219 87 G C 1.551 176.542 174.900 0.152 0.000 1.141 87 G CA 0.907 46.052 45.100 0.076 0.000 0.763 87 G HN 0.256 nan 8.290 nan 0.000 0.554 88 I N 0.277 120.954 120.570 0.178 0.000 2.226 88 I HA -0.152 4.024 4.170 0.010 0.000 0.245 88 I C 2.663 178.905 176.117 0.208 0.000 1.100 88 I CA 1.540 62.992 61.300 0.253 0.000 1.374 88 I CB -0.174 37.915 38.000 0.149 0.000 1.057 88 I HN 0.289 nan 8.210 nan 0.000 0.413 89 E N 0.832 121.101 120.200 0.114 0.000 2.051 89 E HA -0.235 4.121 4.350 0.010 0.000 0.192 89 E C 2.253 178.913 176.600 0.101 0.000 0.991 89 E CA 1.125 57.576 56.400 0.086 0.000 0.799 89 E CB 0.096 29.819 29.700 0.038 0.000 0.748 89 E HN 0.199 nan 8.360 nan 0.000 0.449 90 L N 0.868 122.146 121.223 0.092 0.000 2.043 90 L HA -0.203 4.143 4.340 0.010 0.000 0.212 90 L C 2.386 179.334 176.870 0.129 0.000 1.075 90 L CA 1.446 56.334 54.840 0.080 0.000 0.752 90 L CB -0.934 41.163 42.059 0.063 0.000 0.891 90 L HN 0.277 nan 8.230 nan 0.000 0.432 91 L N -1.445 119.903 121.223 0.208 0.000 2.083 91 L HA -0.221 4.125 4.340 0.010 0.000 0.209 91 L C 2.396 179.465 176.870 0.331 0.000 1.083 91 L CA 1.095 56.122 54.840 0.311 0.000 0.752 91 L CB -0.340 41.870 42.059 0.252 0.000 0.899 91 L HN 0.203 nan 8.230 nan 0.000 0.433 92 I N -0.911 119.814 120.570 0.258 0.000 2.286 92 I HA -0.233 3.943 4.170 0.010 0.000 0.245 92 I C 2.645 178.839 176.117 0.130 0.000 1.104 92 I CA 1.049 62.476 61.300 0.213 0.000 1.397 92 I CB -0.314 37.800 38.000 0.189 0.000 1.072 92 I HN 0.187 nan 8.210 nan 0.000 0.417 93 R N 0.777 121.326 120.500 0.082 0.000 2.115 93 R HA -0.084 4.262 4.340 0.010 0.000 0.230 93 R C 2.322 178.593 176.300 -0.048 0.000 1.111 93 R CA 1.468 57.579 56.100 0.018 0.000 0.976 93 R CB -0.289 30.015 30.300 0.006 0.000 0.870 93 R HN 0.360 nan 8.270 nan 0.000 0.445 94 A N -0.202 122.555 122.820 -0.106 0.000 1.984 94 A HA 0.016 4.342 4.320 0.010 0.000 0.214 94 A C 1.463 178.707 177.584 -0.566 0.000 1.173 94 A CA 0.730 52.541 52.037 -0.376 0.000 0.673 94 A CB -0.015 18.655 19.000 -0.550 0.000 0.830 94 A HN 0.191 nan 8.150 nan 0.000 0.453 95 F N -1.021 118.945 119.950 0.027 0.000 2.694 95 F HA 0.211 4.742 4.527 0.008 0.000 0.292 95 F C 0.598 176.415 175.800 0.027 0.000 1.121 95 F CA -0.570 57.444 58.000 0.024 0.000 1.352 95 F CB 0.034 39.045 39.000 0.019 0.000 1.107 95 F HN -0.018 nan 8.300 nan 0.000 0.597 96 C N 1.212 120.613 119.300 0.168 0.000 2.303 96 C HA 0.493 4.959 4.460 0.010 0.000 0.326 96 C C 0.343 175.375 174.990 0.070 0.000 1.285 96 C CA -0.976 58.115 59.018 0.122 0.000 1.675 96 C CB 0.196 28.013 27.740 0.129 0.000 2.289 96 C HN 0.158 nan 8.230 nan 0.000 0.512 97 E N 4.240 124.475 120.200 0.059 0.000 2.180 97 E HA 0.311 4.667 4.350 0.010 0.000 0.283 97 E C -2.407 174.216 176.600 0.039 0.000 1.061 97 E CA -1.695 54.727 56.400 0.037 0.000 0.861 97 E CB 0.431 30.151 29.700 0.033 0.000 1.056 97 E HN 0.402 nan 8.360 nan 0.000 0.407 98 P HA 0.070 nan 4.420 nan 0.000 0.265 98 P C 0.498 177.815 177.300 0.028 0.000 1.187 98 P CA 1.116 64.235 63.100 0.032 0.000 0.766 98 P CB 0.750 32.464 31.700 0.024 0.000 0.820 99 G N 2.217 111.035 108.800 0.031 0.000 2.196 99 G HA2 -0.345 3.621 3.960 0.010 0.000 0.268 99 G HA3 -0.345 3.621 3.960 0.010 0.000 0.268 99 G C 0.818 175.734 174.900 0.027 0.000 0.975 99 G CA 0.968 46.084 45.100 0.026 0.000 0.648 99 G HN 0.575 nan 8.290 nan 0.000 0.538 100 K N -0.949 119.470 120.400 0.032 0.000 2.485 100 K HA 0.186 4.512 4.320 0.010 0.000 0.200 100 K C 0.064 176.687 176.600 0.038 0.000 1.344 100 K CA 0.091 56.396 56.287 0.031 0.000 0.948 100 K CB 0.521 33.038 32.500 0.028 0.000 1.454 100 K HN 0.235 nan 8.250 nan 0.000 0.502 101 D N 0.479 120.908 120.400 0.048 0.000 2.332 101 D HA 0.498 5.144 4.640 0.010 0.000 0.252 101 D C -0.727 175.613 176.300 0.067 0.000 1.050 101 D CA -0.212 53.823 54.000 0.059 0.000 0.970 101 D CB 1.774 42.618 40.800 0.073 0.000 1.141 101 D HN 0.173 nan 8.370 nan 0.000 0.485 102 A N 0.498 123.361 122.820 0.071 0.000 2.430 102 A HA 0.689 5.015 4.320 0.010 0.000 0.300 102 A C -1.031 176.616 177.584 0.106 0.000 1.124 102 A CA -0.460 51.628 52.037 0.084 0.000 0.766 102 A CB 1.213 20.253 19.000 0.068 0.000 1.328 102 A HN 0.400 nan 8.150 nan 0.000 0.424 103 I N -0.057 120.600 120.570 0.144 0.000 2.693 103 I HA 0.640 4.816 4.170 0.010 0.000 0.303 103 I C -0.793 175.450 176.117 0.211 0.000 1.025 103 I CA -0.765 60.656 61.300 0.203 0.000 1.086 103 I CB 1.843 40.014 38.000 0.285 0.000 1.268 103 I HN 0.617 nan 8.210 nan 0.000 0.440 104 L N 6.900 128.255 121.223 0.221 0.000 2.410 104 L HA 0.629 4.975 4.340 0.010 0.000 0.270 104 L C -1.740 175.297 176.870 0.277 0.000 0.983 104 L CA -0.491 54.454 54.840 0.176 0.000 0.822 104 L CB 1.375 43.475 42.059 0.069 0.000 1.285 104 L HN 0.665 nan 8.230 nan 0.000 0.409 105 Y N 2.136 122.496 120.300 0.100 0.000 2.644 105 Y HA 0.760 5.314 4.550 0.007 0.000 0.338 105 Y C -1.327 174.626 175.900 0.089 0.000 1.119 105 Y CA -1.730 56.436 58.100 0.109 0.000 1.060 105 Y CB 1.366 39.936 38.460 0.183 0.000 1.294 105 Y HN 0.413 nan 8.280 nan 0.000 0.472 106 C N 3.844 123.228 119.300 0.140 0.000 2.437 106 C HA 0.507 4.973 4.460 0.010 0.000 0.307 106 C C -2.504 172.557 174.990 0.118 0.000 1.093 106 C CA -1.378 57.661 59.018 0.035 0.000 1.463 106 C CB 0.123 27.891 27.740 0.047 0.000 1.926 106 C HN 0.544 nan 8.230 nan 0.000 0.420 107 P HA 0.261 nan 4.420 nan 0.000 0.274 107 P C -2.671 174.684 177.300 0.092 0.000 1.231 107 P CA -1.263 61.905 63.100 0.113 0.000 0.790 107 P CB 0.315 32.058 31.700 0.072 0.000 0.951 108 P HA 0.170 nan 4.420 nan 0.000 0.282 108 P C -0.327 176.984 177.300 0.017 0.000 1.262 108 P CA 0.368 63.476 63.100 0.014 0.000 0.773 108 P CB 0.909 32.555 31.700 -0.091 0.000 0.879 109 T N 2.233 116.844 114.554 0.095 0.000 2.626 109 T HA 0.236 4.592 4.350 0.010 0.000 0.299 109 T C -1.341 173.411 174.700 0.087 0.000 1.181 109 T CA -0.462 61.724 62.100 0.143 0.000 1.053 109 T CB 0.076 69.136 68.868 0.320 0.000 1.566 109 T HN 0.146 nan 8.240 nan 0.000 0.486 110 Y N 1.281 121.518 120.300 -0.105 0.000 2.620 110 Y HA 0.383 4.940 4.550 0.010 0.000 0.330 110 Y C 1.379 176.928 175.900 -0.584 0.000 1.186 110 Y CA 0.519 58.393 58.100 -0.377 0.000 1.467 110 Y CB 0.543 38.700 38.460 -0.503 0.000 1.262 110 Y HN 0.683 nan 8.280 nan 0.000 0.550 111 G N 5.202 113.543 108.800 -0.765 0.000 2.484 111 G HA2 -0.165 3.801 3.960 0.010 0.000 0.218 111 G HA3 -0.165 3.801 3.960 0.010 0.000 0.218 111 G C 1.261 175.671 174.900 -0.817 0.000 1.130 111 G CA 0.250 44.947 45.100 -0.672 0.000 0.784 111 G HN 0.618 nan 8.290 nan 0.000 0.543 112 M N 0.166 119.036 119.600 -1.217 0.000 2.358 112 M HA 0.057 4.543 4.480 0.010 0.000 0.264 112 M C 2.027 177.978 176.300 -0.581 0.000 1.064 112 M CA 0.273 55.085 55.300 -0.814 0.000 1.093 112 M CB -1.026 31.137 32.600 -0.729 0.000 1.401 112 M HN 0.313 nan 8.290 nan 0.000 0.440 113 Y N 0.513 120.466 120.300 -0.578 0.000 2.114 113 Y HA -0.183 4.372 4.550 0.008 0.000 0.284 113 Y C 2.931 178.501 175.900 -0.551 0.000 1.143 113 Y CA 1.543 59.220 58.100 -0.706 0.000 1.135 113 Y CB -1.779 36.166 38.460 -0.858 0.000 0.980 113 Y HN 0.409 nan 8.280 nan 0.000 0.499 114 S N -0.557 114.841 115.700 -0.502 0.000 2.383 114 S HA -0.118 4.358 4.470 0.010 0.000 0.227 114 S C 2.087 176.591 174.600 -0.160 0.000 1.026 114 S CA 1.175 59.212 58.200 -0.273 0.000 0.981 114 S CB -1.139 61.939 63.200 -0.202 0.000 0.818 114 S HN 0.174 nan 8.310 nan 0.000 0.472 115 V N 2.138 121.920 119.914 -0.220 0.000 2.343 115 V HA -0.151 3.975 4.120 0.010 0.000 0.247 115 V C 2.901 178.928 176.094 -0.112 0.000 1.051 115 V CA 2.181 64.384 62.300 -0.161 0.000 1.036 115 V CB -1.149 30.550 31.823 -0.206 0.000 0.654 115 V HN 0.559 nan 8.190 nan 0.000 0.451 116 S N -0.023 115.604 115.700 -0.123 0.000 2.368 116 S HA -0.113 4.363 4.470 0.010 0.000 0.224 116 S C 2.186 176.773 174.600 -0.021 0.000 1.029 116 S CA 1.336 59.497 58.200 -0.064 0.000 0.988 116 S CB -0.406 62.761 63.200 -0.055 0.000 0.838 116 S HN 0.648 nan 8.310 nan 0.000 0.462 117 A N 1.297 124.108 122.820 -0.014 0.000 1.898 117 A HA -0.093 4.233 4.320 0.010 0.000 0.216 117 A C 2.021 179.620 177.584 0.025 0.000 1.181 117 A CA 1.457 53.515 52.037 0.034 0.000 0.620 117 A CB -0.521 18.521 19.000 0.070 0.000 0.819 117 A HN 0.554 nan 8.150 nan 0.000 0.442 118 E N -0.734 119.469 120.200 0.006 0.000 2.106 118 E HA -0.139 4.217 4.350 0.010 0.000 0.192 118 E C 1.844 178.443 176.600 -0.001 0.000 0.984 118 E CA 1.499 57.902 56.400 0.006 0.000 0.806 118 E CB -0.057 29.639 29.700 -0.005 0.000 0.750 118 E HN 0.556 nan 8.360 nan 0.000 0.458 119 T N 0.936 115.482 114.554 -0.012 0.000 2.777 119 T HA -0.057 4.299 4.350 0.010 0.000 0.266 119 T C 1.829 176.528 174.700 -0.001 0.000 1.040 119 T CA 0.971 63.063 62.100 -0.013 0.000 1.141 119 T CB -0.058 68.795 68.868 -0.024 0.000 0.868 119 T HN 0.180 nan 8.240 nan 0.000 0.444 120 I N 0.355 120.929 120.570 0.007 0.000 2.761 120 I HA 0.107 4.283 4.170 0.010 0.000 0.261 120 I C 1.813 177.941 176.117 0.020 0.000 1.198 120 I CA 0.691 62.000 61.300 0.015 0.000 1.482 120 I CB -0.224 37.792 38.000 0.027 0.000 1.100 120 I HN 0.463 nan 8.210 nan 0.000 0.445 121 G N 1.227 110.041 108.800 0.022 0.000 2.140 121 G HA2 -0.180 3.786 3.960 0.010 0.000 0.211 121 G HA3 -0.180 3.786 3.960 0.010 0.000 0.211 121 G C -0.041 174.880 174.900 0.036 0.000 1.013 121 G CA -0.259 44.856 45.100 0.025 0.000 0.705 121 G HN 0.123 nan 8.290 nan 0.000 0.508 122 V N 0.576 120.518 119.914 0.047 0.000 2.532 122 V HA 0.508 4.634 4.120 0.010 0.000 0.295 122 V C 0.857 176.994 176.094 0.072 0.000 1.041 122 V CA -0.615 61.723 62.300 0.063 0.000 0.926 122 V CB 1.882 33.754 31.823 0.082 0.000 0.992 122 V HN 0.482 nan 8.190 nan 0.000 0.457 123 E N 2.692 122.935 120.200 0.072 0.000 2.392 123 E HA 0.113 4.469 4.350 0.010 0.000 0.264 123 E C -1.149 175.515 176.600 0.108 0.000 1.024 123 E CA -0.368 56.077 56.400 0.076 0.000 0.903 123 E CB 0.659 30.395 29.700 0.060 0.000 0.963 123 E HN 0.742 nan 8.360 nan 0.000 0.432 124 C N 5.192 124.563 119.300 0.119 0.000 2.322 124 C HA 0.491 4.957 4.460 0.010 0.000 0.324 124 C C -0.170 174.880 174.990 0.099 0.000 1.284 124 C CA -0.775 58.351 59.018 0.179 0.000 1.606 124 C CB 0.181 28.086 27.740 0.276 0.000 2.251 124 C HN 0.648 nan 8.230 nan 0.000 0.502 125 R N 2.066 122.610 120.500 0.073 0.000 2.387 125 R HA 0.622 4.967 4.340 0.010 0.000 0.314 125 R C -0.357 175.870 176.300 -0.121 0.000 0.958 125 R CA -0.038 56.057 56.100 -0.009 0.000 0.846 125 R CB 1.972 32.278 30.300 0.011 0.000 1.147 125 R HN 0.872 nan 8.270 nan 0.000 0.447 126 T N -1.445 112.992 114.554 -0.195 0.000 2.824 126 T HA 0.508 4.864 4.350 0.010 0.000 0.282 126 T C -0.252 174.340 174.700 -0.180 0.000 0.993 126 T CA -0.724 61.173 62.100 -0.339 0.000 0.967 126 T CB 1.731 70.318 68.868 -0.468 0.000 0.960 126 T HN 0.175 nan 8.240 nan 0.000 0.441 127 V N 5.145 124.967 119.914 -0.154 0.000 2.340 127 V HA 0.405 4.531 4.120 0.010 0.000 0.277 127 V C -2.269 173.787 176.094 -0.062 0.000 1.017 127 V CA -1.935 60.317 62.300 -0.080 0.000 0.820 127 V CB 1.185 32.977 31.823 -0.051 0.000 1.028 127 V HN 0.825 nan 8.190 nan 0.000 0.436 128 P HA 0.103 nan 4.420 nan 0.000 0.268 128 P C 0.386 177.701 177.300 0.025 0.000 1.208 128 P CA 0.273 63.372 63.100 -0.003 0.000 0.777 128 P CB 0.461 32.166 31.700 0.008 0.000 0.875 129 T N 0.253 114.850 114.554 0.071 0.000 2.726 129 T HA 0.327 4.683 4.350 0.010 0.000 0.294 129 T C 0.976 175.717 174.700 0.068 0.000 1.013 129 T CA -0.693 61.458 62.100 0.085 0.000 0.996 129 T CB 0.069 69.032 68.868 0.158 0.000 1.016 129 T HN 0.177 nan 8.240 nan 0.000 0.529 130 L N 0.529 121.774 121.223 0.037 0.000 2.464 130 L HA 0.200 4.546 4.340 0.010 0.000 0.224 130 L C 1.861 178.687 176.870 -0.074 0.000 1.219 130 L CA -0.678 54.153 54.840 -0.015 0.000 0.831 130 L CB 0.061 42.104 42.059 -0.027 0.000 1.284 130 L HN 0.687 nan 8.230 nan 0.000 0.522 131 D N 0.396 120.710 120.400 -0.143 0.000 2.182 131 D HA -0.141 4.505 4.640 0.010 0.000 0.201 131 D C 1.130 177.094 176.300 -0.559 0.000 0.986 131 D CA 1.403 55.230 54.000 -0.288 0.000 0.847 131 D CB -0.254 40.423 40.800 -0.205 0.000 0.942 131 D HN 0.568 nan 8.370 nan 0.000 0.467 132 N N -0.657 117.803 118.700 -0.399 0.000 2.313 132 N HA -0.083 4.663 4.740 0.010 0.000 0.207 132 N C 0.024 175.334 175.510 -0.332 0.000 1.141 132 N CA -0.157 52.605 53.050 -0.480 0.000 0.830 132 N CB -0.902 37.471 38.487 -0.189 0.000 1.008 132 N HN 0.411 nan 8.380 nan 0.000 0.481 133 W N -1.483 119.807 121.300 -0.016 0.000 2.062 133 W HA -0.242 4.424 4.660 0.010 0.000 0.257 133 W C -0.147 176.365 176.519 -0.012 0.000 1.024 133 W CA -0.269 57.064 57.345 -0.020 0.000 0.471 133 W CB -1.832 27.613 29.460 -0.025 0.000 2.039 133 W HN -0.003 nan 8.180 nan 0.000 1.321 134 Q N 1.147 121.033 119.800 0.144 0.000 2.317 134 Q HA 0.477 4.823 4.340 0.010 0.000 0.229 134 Q C 0.733 176.756 176.000 0.038 0.000 0.984 134 Q CA -0.324 55.524 55.803 0.075 0.000 0.911 134 Q CB 0.539 29.299 28.738 0.038 0.000 1.217 134 Q HN 0.204 nan 8.270 nan 0.000 0.501 135 L N 1.315 122.531 121.223 -0.011 0.000 2.453 135 L HA 0.026 4.372 4.340 0.010 0.000 0.272 135 L C 0.584 177.441 176.870 -0.023 0.000 1.182 135 L CA -0.226 54.593 54.840 -0.035 0.000 0.858 135 L CB 0.107 42.105 42.059 -0.101 0.000 1.120 135 L HN 0.487 nan 8.230 nan 0.000 0.474 136 D N 3.319 123.708 120.400 -0.018 0.000 2.494 136 D HA 0.167 4.813 4.640 0.010 0.000 0.217 136 D C 0.953 177.241 176.300 -0.021 0.000 1.153 136 D CA -0.119 53.872 54.000 -0.016 0.000 0.954 136 D CB 0.689 41.481 40.800 -0.012 0.000 1.034 136 D HN 0.398 nan 8.370 nan 0.000 0.518 137 L N 2.182 123.392 121.223 -0.021 0.000 2.131 137 L HA -0.169 4.177 4.340 0.010 0.000 0.210 137 L C 2.404 179.267 176.870 -0.012 0.000 1.092 137 L CA 0.982 55.811 54.840 -0.019 0.000 0.759 137 L CB -0.222 41.830 42.059 -0.013 0.000 0.903 137 L HN 0.474 nan 8.230 nan 0.000 0.435 138 Q N -0.027 119.767 119.800 -0.009 0.000 2.123 138 Q HA -0.135 4.211 4.340 0.010 0.000 0.199 138 Q C 2.195 178.189 176.000 -0.009 0.000 0.966 138 Q CA 1.446 57.245 55.803 -0.007 0.000 0.845 138 Q CB -0.121 28.613 28.738 -0.006 0.000 0.907 138 Q HN 0.514 nan 8.270 nan 0.000 0.439 139 G N 0.870 109.662 108.800 -0.012 0.000 2.408 139 G HA2 -0.199 3.767 3.960 0.010 0.000 0.217 139 G HA3 -0.199 3.767 3.960 0.010 0.000 0.217 139 G C 1.389 176.280 174.900 -0.016 0.000 1.150 139 G CA 0.580 45.671 45.100 -0.014 0.000 0.776 139 G HN 0.316 nan 8.290 nan 0.000 0.542 140 I N 1.777 122.337 120.570 -0.017 0.000 2.202 140 I HA -0.201 3.975 4.170 0.010 0.000 0.242 140 I C 3.170 179.281 176.117 -0.010 0.000 1.091 140 I CA 1.563 62.853 61.300 -0.016 0.000 1.368 140 I CB -0.267 37.721 38.000 -0.021 0.000 1.058 140 I HN 0.332 nan 8.210 nan 0.000 0.410 141 S N -0.067 115.629 115.700 -0.007 0.000 2.442 141 S HA -0.187 4.288 4.470 0.010 0.000 0.236 141 S C 1.455 176.054 174.600 -0.002 0.000 1.007 141 S CA 1.292 59.491 58.200 -0.002 0.000 0.965 141 S CB -0.391 62.809 63.200 0.000 0.000 0.773 141 S HN 0.384 nan 8.310 nan 0.000 0.504 142 D N 1.409 121.806 120.400 -0.005 0.000 2.323 142 D HA 0.133 4.779 4.640 0.010 0.000 0.209 142 D C 1.237 177.535 176.300 -0.004 0.000 0.973 142 D CA 0.755 54.753 54.000 -0.004 0.000 0.874 142 D CB 0.015 40.811 40.800 -0.006 0.000 0.930 142 D HN 0.519 nan 8.370 nan 0.000 0.521 143 K N 0.056 120.453 120.400 -0.005 0.000 2.455 143 K HA 0.268 4.594 4.320 0.010 0.000 0.206 143 K C 1.446 178.047 176.600 0.001 0.000 1.027 143 K CA -0.130 56.155 56.287 -0.004 0.000 1.113 143 K CB 0.933 33.427 32.500 -0.010 0.000 0.850 143 K HN 0.016 nan 8.250 nan 0.000 0.503 144 L N 0.764 121.988 121.223 0.001 0.000 2.291 144 L HA -0.039 4.307 4.340 0.010 0.000 0.214 144 L C 0.927 177.801 176.870 0.007 0.000 1.120 144 L CA 0.691 55.533 54.840 0.004 0.000 0.799 144 L CB 0.006 42.066 42.059 0.001 0.000 0.925 144 L HN 0.283 nan 8.230 nan 0.000 0.446 145 D N 0.598 121.002 120.400 0.007 0.000 2.389 145 D HA 0.043 4.689 4.640 0.010 0.000 0.263 145 D C 1.012 177.321 176.300 0.014 0.000 1.255 145 D CA 1.181 55.187 54.000 0.009 0.000 0.914 145 D CB 0.751 41.555 40.800 0.007 0.000 1.116 145 D HN 0.382 nan 8.370 nan 0.000 0.502 146 G N 2.715 111.525 108.800 0.017 0.000 2.175 146 G HA2 -0.239 3.727 3.960 0.010 0.000 0.244 146 G HA3 -0.239 3.727 3.960 0.010 0.000 0.244 146 G C 0.311 175.231 174.900 0.033 0.000 0.982 146 G CA 0.098 45.213 45.100 0.025 0.000 0.641 146 G HN 0.544 nan 8.290 nan 0.000 0.527 147 V N 1.314 121.245 119.914 0.028 0.000 2.465 147 V HA 0.500 4.626 4.120 0.010 0.000 0.279 147 V C 1.119 177.227 176.094 0.025 0.000 1.045 147 V CA -0.108 62.212 62.300 0.033 0.000 0.938 147 V CB 1.665 33.503 31.823 0.025 0.000 0.986 147 V HN 0.172 nan 8.190 nan 0.000 0.467 148 K N 2.775 123.196 120.400 0.036 0.000 2.365 148 K HA 0.311 4.637 4.320 0.010 0.000 0.195 148 K C -0.279 176.294 176.600 -0.044 0.000 1.079 148 K CA 0.603 56.905 56.287 0.024 0.000 0.979 148 K CB 1.339 33.897 32.500 0.096 0.000 0.929 148 K HN 0.460 nan 8.250 nan 0.000 0.523 149 V N 1.788 121.679 119.914 -0.039 0.000 2.686 149 V HA 0.339 4.465 4.120 0.010 0.000 0.306 149 V C -0.711 175.280 176.094 -0.172 0.000 1.065 149 V CA -0.986 61.215 62.300 -0.165 0.000 0.894 149 V CB 2.420 34.136 31.823 -0.179 0.000 1.004 149 V HN -0.260 nan 8.190 nan 0.000 0.424 150 V N 4.768 124.527 119.914 -0.258 0.000 2.448 150 V HA 0.509 4.635 4.120 0.010 0.000 0.295 150 V C -1.110 174.791 176.094 -0.323 0.000 1.025 150 V CA -0.763 61.438 62.300 -0.164 0.000 0.859 150 V CB 1.540 33.321 31.823 -0.070 0.000 0.988 150 V HN 0.744 nan 8.190 nan 0.000 0.431 151 Y N 3.079 123.301 120.300 -0.130 0.000 2.342 151 Y HA 0.704 5.258 4.550 0.006 0.000 0.334 151 Y C 0.051 175.837 175.900 -0.189 0.000 1.067 151 Y CA -0.744 57.172 58.100 -0.307 0.000 1.128 151 Y CB 2.052 39.971 38.460 -0.901 0.000 1.200 151 Y HN 0.359 nan 8.280 nan 0.000 0.464 152 V N 2.908 122.855 119.914 0.056 0.000 2.567 152 V HA 0.171 4.296 4.120 0.010 0.000 0.298 152 V C -0.923 175.311 176.094 0.235 0.000 1.047 152 V CA -1.083 61.295 62.300 0.129 0.000 0.880 152 V CB 1.695 33.557 31.823 0.064 0.000 1.009 152 V HN 0.930 nan 8.190 nan 0.000 0.429 153 C N 4.522 123.978 119.300 0.260 0.000 2.325 153 C HA 0.752 5.217 4.460 0.010 0.000 0.347 153 C C 0.582 175.727 174.990 0.260 0.000 1.263 153 C CA 0.221 59.418 59.018 0.299 0.000 1.806 153 C CB -0.155 27.805 27.740 0.367 0.000 2.405 153 C HN 0.962 nan 8.230 nan 0.000 0.537 154 S N 7.356 123.214 115.700 0.263 0.000 2.750 154 S HA 0.548 5.024 4.470 0.010 0.000 0.276 154 S C -2.872 171.851 174.600 0.205 0.000 1.165 154 S CA -0.744 57.603 58.200 0.246 0.000 1.047 154 S CB 1.299 64.713 63.200 0.357 0.000 1.056 154 S HN 0.682 nan 8.310 nan 0.000 0.481 155 P HA 0.187 nan 4.420 nan 0.000 0.269 155 P C -0.558 176.870 177.300 0.214 0.000 1.209 155 P CA -0.251 62.958 63.100 0.182 0.000 0.776 155 P CB 0.321 32.102 31.700 0.136 0.000 0.876 156 N N 2.212 121.002 118.700 0.151 0.000 2.525 156 N HA 0.107 4.853 4.740 0.010 0.000 0.271 156 N C -0.417 175.180 175.510 0.145 0.000 1.194 156 N CA -0.066 53.069 53.050 0.141 0.000 0.964 156 N CB 0.085 38.607 38.487 0.059 0.000 1.126 156 N HN 0.252 nan 8.380 nan 0.000 0.452 157 N N 2.294 121.072 118.700 0.130 0.000 2.372 157 N HA 0.413 5.159 4.740 0.010 0.000 0.291 157 N C -2.329 173.145 175.510 -0.060 0.000 1.024 157 N CA -2.116 50.929 53.050 -0.007 0.000 0.873 157 N CB 1.953 40.449 38.487 0.015 0.000 1.206 157 N HN 0.409 nan 8.380 nan 0.000 0.486 158 P HA 0.085 nan 4.420 nan 0.000 0.261 158 P C 0.716 177.946 177.300 -0.117 0.000 1.268 158 P CA 0.380 63.336 63.100 -0.240 0.000 0.833 158 P CB 0.142 31.699 31.700 -0.238 0.000 1.231 159 T N -4.069 110.314 114.554 -0.284 0.000 2.867 159 T HA 0.100 4.456 4.350 0.010 0.000 0.268 159 T C 1.785 176.384 174.700 -0.167 0.000 1.057 159 T CA 1.514 63.321 62.100 -0.489 0.000 1.136 159 T CB -1.144 66.977 68.868 -1.246 0.000 0.874 159 T HN 0.215 nan 8.240 nan 0.000 0.466 160 G N 1.040 109.824 108.800 -0.027 0.000 2.217 160 G HA2 -0.245 3.721 3.960 0.010 0.000 0.246 160 G HA3 -0.245 3.721 3.960 0.010 0.000 0.246 160 G C 0.087 174.949 174.900 -0.064 0.000 0.990 160 G CA 0.271 45.289 45.100 -0.136 0.000 0.627 160 G HN 1.002 nan 8.290 nan 0.000 0.522 161 Q N 1.348 121.161 119.800 0.022 0.000 2.205 161 Q HA 0.717 5.063 4.340 0.010 0.000 0.249 161 Q C 0.072 176.136 176.000 0.106 0.000 0.948 161 Q CA -0.782 55.077 55.803 0.092 0.000 0.895 161 Q CB 1.204 30.057 28.738 0.192 0.000 1.249 161 Q HN 0.478 nan 8.270 nan 0.000 0.458 162 L N 1.428 122.720 121.223 0.115 0.000 2.418 162 L HA 0.327 4.673 4.340 0.010 0.000 0.265 162 L C 0.396 177.352 176.870 0.142 0.000 1.143 162 L CA -0.841 54.078 54.840 0.132 0.000 0.809 162 L CB 0.675 42.805 42.059 0.119 0.000 1.124 162 L HN 0.542 nan 8.230 nan 0.000 0.456 163 I N 2.241 122.911 120.570 0.167 0.000 2.395 163 I HA 0.095 4.271 4.170 0.010 0.000 0.289 163 I C 0.076 176.290 176.117 0.161 0.000 1.023 163 I CA -0.543 60.826 61.300 0.115 0.000 1.350 163 I CB 0.956 38.949 38.000 -0.011 0.000 1.409 163 I HN 0.556 nan 8.210 nan 0.000 0.507 164 N N 9.318 128.086 118.700 0.114 0.000 2.365 164 N HA -0.005 4.741 4.740 0.010 0.000 0.265 164 N C -1.441 174.203 175.510 0.223 0.000 1.288 164 N CA -0.836 52.299 53.050 0.141 0.000 0.869 164 N CB 0.351 38.897 38.487 0.098 0.000 1.071 164 N HN 0.382 nan 8.380 nan 0.000 0.480 165 P HA -0.173 nan 4.420 nan 0.000 0.219 165 P C 0.859 178.417 177.300 0.431 0.000 1.146 165 P CA 1.320 64.686 63.100 0.443 0.000 0.808 165 P CB 0.464 32.429 31.700 0.442 0.000 0.779 166 Q N -0.292 119.659 119.800 0.252 0.000 2.124 166 Q HA -0.149 4.197 4.340 0.010 0.000 0.202 166 Q C 1.778 177.874 176.000 0.161 0.000 0.977 166 Q CA 1.332 57.239 55.803 0.174 0.000 0.850 166 Q CB -0.384 28.420 28.738 0.110 0.000 0.901 166 Q HN 0.296 nan 8.270 nan 0.000 0.429 167 D N -0.155 120.326 120.400 0.136 0.000 2.178 167 D HA -0.109 4.537 4.640 0.010 0.000 0.202 167 D C 1.462 177.807 176.300 0.074 0.000 0.974 167 D CA 0.778 54.816 54.000 0.062 0.000 0.841 167 D CB -0.136 40.657 40.800 -0.011 0.000 0.953 167 D HN 0.114 nan 8.370 nan 0.000 0.478 168 F N 1.651 121.668 119.950 0.111 0.000 2.186 168 F HA -0.068 4.464 4.527 0.009 0.000 0.299 168 F C 2.310 178.184 175.800 0.123 0.000 1.090 168 F CA 0.844 58.904 58.000 0.101 0.000 1.307 168 F CB 0.047 39.103 39.000 0.094 0.000 1.019 168 F HN -0.164 nan 8.300 nan 0.000 0.489 169 R N -0.523 120.206 120.500 0.382 0.000 2.081 169 R HA -0.120 4.226 4.340 0.010 0.000 0.235 169 R C 2.077 178.441 176.300 0.107 0.000 1.131 169 R CA 1.883 58.088 56.100 0.175 0.000 0.960 169 R CB -1.582 28.782 30.300 0.107 0.000 0.856 169 R HN 0.228 nan 8.270 nan 0.000 0.436 170 T N 2.308 116.924 114.554 0.103 0.000 2.708 170 T HA -0.132 4.224 4.350 0.010 0.000 0.266 170 T C 1.868 176.602 174.700 0.058 0.000 1.037 170 T CA 1.098 63.238 62.100 0.067 0.000 1.146 170 T CB -0.304 68.591 68.868 0.046 0.000 0.865 170 T HN 0.068 nan 8.240 nan 0.000 0.435 171 L N 0.996 122.250 121.223 0.053 0.000 2.042 171 L HA -0.033 4.313 4.340 0.010 0.000 0.210 171 L C 2.016 178.928 176.870 0.069 0.000 1.076 171 L CA 1.529 56.393 54.840 0.039 0.000 0.749 171 L CB -0.807 41.254 42.059 0.003 0.000 0.893 171 L HN 0.138 nan 8.230 nan 0.000 0.432 172 L N -0.496 120.756 121.223 0.047 0.000 2.083 172 L HA -0.136 4.210 4.340 0.010 0.000 0.209 172 L C 2.631 179.611 176.870 0.185 0.000 1.083 172 L CA 1.458 56.290 54.840 -0.012 0.000 0.752 172 L CB -1.501 40.252 42.059 -0.511 0.000 0.899 172 L HN 0.359 nan 8.230 nan 0.000 0.433 173 E N -0.465 119.814 120.200 0.132 0.000 2.107 173 E HA -0.122 4.234 4.350 0.010 0.000 0.191 173 E C 2.424 179.081 176.600 0.095 0.000 0.982 173 E CA 0.621 57.107 56.400 0.143 0.000 0.809 173 E CB -0.166 29.599 29.700 0.108 0.000 0.756 173 E HN 0.412 nan 8.360 nan 0.000 0.459 174 L N 0.902 122.169 121.223 0.074 0.000 2.083 174 L HA -0.149 4.197 4.340 0.010 0.000 0.209 174 L C 2.397 179.286 176.870 0.031 0.000 1.083 174 L CA 1.791 56.657 54.840 0.043 0.000 0.752 174 L CB -0.488 41.590 42.059 0.032 0.000 0.899 174 L HN 0.218 nan 8.230 nan 0.000 0.433 175 T N -3.879 110.712 114.554 0.061 0.000 3.081 175 T HA -0.004 4.352 4.350 0.010 0.000 0.250 175 T C 1.049 175.658 174.700 -0.151 0.000 1.100 175 T CA -0.424 61.688 62.100 0.019 0.000 1.038 175 T CB -0.175 68.753 68.868 0.101 0.000 0.962 175 T HN 0.078 nan 8.240 nan 0.000 0.516 176 R N 1.581 121.975 120.500 -0.177 0.000 2.549 176 R HA 0.257 4.603 4.340 0.010 0.000 0.336 176 R C 1.312 177.420 176.300 -0.319 0.000 0.891 176 R CA 1.221 57.052 56.100 -0.447 0.000 1.102 176 R CB -0.765 29.483 30.300 -0.086 0.000 0.899 176 R HN 0.607 nan 8.270 nan 0.000 0.407 177 G N 3.358 111.914 108.800 -0.407 0.000 2.176 177 G HA2 -0.319 3.647 3.960 0.010 0.000 0.252 177 G HA3 -0.319 3.647 3.960 0.010 0.000 0.252 177 G C 0.351 175.177 174.900 -0.124 0.000 1.024 177 G CA 0.737 45.723 45.100 -0.190 0.000 0.755 177 G HN 0.707 nan 8.290 nan 0.000 0.507 178 K N -1.320 118.996 120.400 -0.139 0.000 2.631 178 K HA 0.618 4.944 4.320 0.010 0.000 0.200 178 K C 0.712 177.276 176.600 -0.059 0.000 1.481 178 K CA 0.679 56.923 56.287 -0.071 0.000 1.087 178 K CB 1.069 33.538 32.500 -0.052 0.000 1.502 178 K HN 0.978 nan 8.250 nan 0.000 0.560 179 A N 0.806 123.579 122.820 -0.078 0.000 2.609 179 A HA 0.601 4.927 4.320 0.010 0.000 0.291 179 A C -1.587 175.952 177.584 -0.075 0.000 1.096 179 A CA -0.716 51.275 52.037 -0.076 0.000 0.684 179 A CB 1.104 20.077 19.000 -0.045 0.000 1.282 179 A HN -0.014 nan 8.150 nan 0.000 0.412 180 I N 1.218 121.674 120.570 -0.191 0.000 2.396 180 I HA 0.413 4.589 4.170 0.010 0.000 0.292 180 I C -0.305 175.706 176.117 -0.177 0.000 0.999 180 I CA -0.433 60.731 61.300 -0.225 0.000 1.310 180 I CB 1.242 38.926 38.000 -0.526 0.000 1.404 180 I HN 0.291 nan 8.210 nan 0.000 0.496 181 V N 6.940 126.776 119.914 -0.130 0.000 2.417 181 V HA 0.373 4.499 4.120 0.010 0.000 0.291 181 V C -0.004 175.989 176.094 -0.168 0.000 1.024 181 V CA -0.663 61.560 62.300 -0.128 0.000 0.861 181 V CB 2.113 33.898 31.823 -0.063 0.000 0.985 181 V HN 0.424 nan 8.190 nan 0.000 0.436 182 V N 4.370 124.159 119.914 -0.209 0.000 2.357 182 V HA 0.676 4.802 4.120 0.010 0.000 0.284 182 V C 0.415 176.489 176.094 -0.033 0.000 1.018 182 V CA -0.626 61.573 62.300 -0.169 0.000 0.841 182 V CB 1.604 33.238 31.823 -0.315 0.000 0.991 182 V HN 0.941 nan 8.190 nan 0.000 0.437 183 A N 3.232 126.033 122.820 -0.031 0.000 2.260 183 A HA 0.488 4.813 4.320 0.010 0.000 0.312 183 A C -0.107 177.512 177.584 0.059 0.000 1.321 183 A CA -0.355 51.689 52.037 0.011 0.000 0.928 183 A CB 0.252 19.103 19.000 -0.248 0.000 1.158 183 A HN 0.774 nan 8.150 nan 0.000 0.542 184 D N 2.694 123.184 120.400 0.150 0.000 2.365 184 D HA 0.140 4.786 4.640 0.010 0.000 0.237 184 D C 0.086 176.466 176.300 0.134 0.000 1.190 184 D CA 0.240 54.342 54.000 0.170 0.000 0.867 184 D CB 0.542 41.514 40.800 0.287 0.000 1.050 184 D HN 0.604 nan 8.370 nan 0.000 0.491 185 E N 2.501 122.751 120.200 0.083 0.000 2.542 185 E HA 0.201 4.557 4.350 0.010 0.000 0.224 185 E C 1.059 177.695 176.600 0.059 0.000 1.110 185 E CA -0.382 56.066 56.400 0.081 0.000 1.350 185 E CB 0.717 30.443 29.700 0.043 0.000 1.302 185 E HN 0.510 nan 8.360 nan 0.000 0.435 186 A N 0.071 122.874 122.820 -0.028 0.000 2.076 186 A HA -0.170 4.156 4.320 0.010 0.000 0.220 186 A C 0.989 178.358 177.584 -0.358 0.000 1.160 186 A CA 1.210 53.100 52.037 -0.246 0.000 0.653 186 A CB -0.270 18.434 19.000 -0.493 0.000 0.801 186 A HN 0.355 nan 8.150 nan 0.000 0.455 187 Y N -2.283 118.140 120.300 0.206 0.000 2.660 187 Y HA 0.311 4.867 4.550 0.010 0.000 0.254 187 Y C 1.337 177.396 175.900 0.264 0.000 1.176 187 Y CA -0.942 57.352 58.100 0.323 0.000 1.195 187 Y CB -0.032 38.637 38.460 0.349 0.000 1.190 187 Y HN 0.232 nan 8.280 nan 0.000 0.535 188 I N 0.763 121.469 120.570 0.227 0.000 2.567 188 I HA -0.194 3.982 4.170 0.010 0.000 0.257 188 I C 1.666 177.830 176.117 0.080 0.000 1.184 188 I CA 1.411 62.798 61.300 0.146 0.000 1.451 188 I CB 0.013 38.061 38.000 0.081 0.000 1.089 188 I HN 0.091 nan 8.210 nan 0.000 0.441 189 E N -0.464 119.733 120.200 -0.006 0.000 2.265 189 E HA -0.168 4.188 4.350 0.010 0.000 0.196 189 E C 1.734 178.162 176.600 -0.287 0.000 0.996 189 E CA 1.151 57.439 56.400 -0.187 0.000 0.832 189 E CB -0.290 29.183 29.700 -0.379 0.000 0.756 189 E HN 0.505 nan 8.360 nan 0.000 0.491 190 F N -0.913 119.089 119.950 0.087 0.000 2.710 190 F HA 0.068 4.600 4.527 0.009 0.000 0.298 190 F C 0.893 176.719 175.800 0.043 0.000 1.137 190 F CA 0.053 58.091 58.000 0.063 0.000 1.444 190 F CB 0.179 39.222 39.000 0.072 0.000 1.111 190 F HN 0.032 nan 8.300 nan 0.000 0.580 191 C N -2.560 116.836 119.300 0.161 0.000 3.173 191 C HA 0.305 4.771 4.460 0.010 0.000 0.209 191 C C -1.295 173.729 174.990 0.056 0.000 1.229 191 C CA -1.802 57.278 59.018 0.104 0.000 1.109 191 C CB -0.478 27.330 27.740 0.114 0.000 1.833 191 C HN 0.015 nan 8.230 nan 0.000 0.626 192 P HA -0.279 nan 4.420 nan 0.000 0.217 192 P C 1.812 179.100 177.300 -0.020 0.000 1.148 192 P CA 2.113 65.205 63.100 -0.013 0.000 0.834 192 P CB 0.202 31.883 31.700 -0.032 0.000 0.783 193 Q N 0.394 120.195 119.800 0.002 0.000 2.291 193 Q HA -0.063 4.283 4.340 0.010 0.000 0.205 193 Q C 1.755 177.761 176.000 0.010 0.000 0.970 193 Q CA 1.910 57.718 55.803 0.008 0.000 0.876 193 Q CB -1.258 27.495 28.738 0.025 0.000 0.935 193 Q HN 0.229 nan 8.270 nan 0.000 0.455 194 A N 1.027 123.851 122.820 0.006 0.000 2.251 194 A HA 0.134 4.460 4.320 0.010 0.000 0.209 194 A C 1.077 178.602 177.584 -0.099 0.000 1.187 194 A CA 0.293 52.323 52.037 -0.010 0.000 0.823 194 A CB -0.092 18.924 19.000 0.027 0.000 0.846 194 A HN 0.346 nan 8.150 nan 0.000 0.486 195 S N -0.250 115.384 115.700 -0.110 0.000 2.562 195 S HA 0.297 4.773 4.470 0.010 0.000 0.281 195 S C 0.717 175.109 174.600 -0.348 0.000 1.333 195 S CA -0.361 57.725 58.200 -0.189 0.000 1.052 195 S CB 0.159 63.278 63.200 -0.136 0.000 0.884 195 S HN 0.392 nan 8.310 nan 0.000 0.506 196 L N 4.232 125.132 121.223 -0.538 0.000 2.653 196 L HA 0.231 4.577 4.340 0.010 0.000 0.231 196 L C 2.240 178.842 176.870 -0.448 0.000 1.153 196 L CA 0.164 54.453 54.840 -0.920 0.000 0.933 196 L CB -0.796 40.522 42.059 -1.235 0.000 1.175 196 L HN 0.830 nan 8.230 nan 0.000 0.473 197 A N 0.805 123.485 122.820 -0.233 0.000 2.024 197 A HA -0.105 4.221 4.320 0.010 0.000 0.220 197 A C 2.269 179.850 177.584 -0.006 0.000 1.164 197 A CA 1.689 53.667 52.037 -0.099 0.000 0.643 197 A CB -0.644 18.299 19.000 -0.095 0.000 0.806 197 A HN 0.456 nan 8.150 nan 0.000 0.451 198 G N -2.484 106.347 108.800 0.051 0.000 2.650 198 G HA2 -0.036 3.930 3.960 0.010 0.000 0.214 198 G HA3 -0.036 3.930 3.960 0.010 0.000 0.214 198 G C 0.924 176.022 174.900 0.331 0.000 1.136 198 G CA 0.443 45.642 45.100 0.166 0.000 0.789 198 G HN 0.604 nan 8.290 nan 0.000 0.536 199 W N 0.648 121.950 121.300 0.003 0.000 3.047 199 W HA 0.348 5.013 4.660 0.009 0.000 0.250 199 W C 2.014 178.578 176.519 0.074 0.000 1.314 199 W CA -0.762 56.627 57.345 0.072 0.000 1.540 199 W CB -0.647 28.913 29.460 0.168 0.000 1.127 199 W HN 0.131 nan 8.180 nan 0.000 0.679 200 L N 0.532 121.891 121.223 0.226 0.000 2.081 200 L HA -0.260 4.086 4.340 0.010 0.000 0.212 200 L C 2.571 179.486 176.870 0.076 0.000 1.080 200 L CA 1.605 56.525 54.840 0.133 0.000 0.754 200 L CB -1.148 40.957 42.059 0.076 0.000 0.893 200 L HN -0.024 nan 8.230 nan 0.000 0.433 201 A N 0.047 122.890 122.820 0.038 0.000 1.972 201 A HA -0.206 4.120 4.320 0.010 0.000 0.219 201 A C 2.109 179.637 177.584 -0.093 0.000 1.169 201 A CA 1.755 53.781 52.037 -0.019 0.000 0.635 201 A CB -0.327 18.657 19.000 -0.027 0.000 0.810 201 A HN 0.559 nan 8.150 nan 0.000 0.446 202 E N -2.244 117.837 120.200 -0.199 0.000 2.318 202 E HA 0.037 4.393 4.350 0.010 0.000 0.193 202 E C -0.788 175.440 176.600 -0.619 0.000 0.998 202 E CA 0.283 56.382 56.400 -0.502 0.000 0.859 202 E CB 0.089 29.268 29.700 -0.869 0.000 0.812 202 E HN 0.736 nan 8.360 nan 0.000 0.492 203 Y N -0.265 120.055 120.300 0.034 0.000 2.363 203 Y HA 0.264 4.820 4.550 0.010 0.000 0.325 203 Y C -2.113 173.798 175.900 0.019 0.000 0.984 203 Y CA -2.805 55.303 58.100 0.015 0.000 1.248 203 Y CB 1.560 39.956 38.460 -0.108 0.000 1.116 203 Y HN -0.073 nan 8.280 nan 0.000 0.470 204 P HA -0.105 nan 4.420 nan 0.000 0.223 204 P C 0.490 177.905 177.300 0.191 0.000 1.151 204 P CA 1.552 64.764 63.100 0.186 0.000 0.787 204 P CB 0.036 31.841 31.700 0.175 0.000 0.788 205 H N -3.169 115.939 119.070 0.064 0.000 2.529 205 H HA 0.339 4.901 4.556 0.009 0.000 0.277 205 H C 0.401 175.706 175.328 -0.039 0.000 1.004 205 H CA -0.728 55.308 56.048 -0.020 0.000 1.167 205 H CB -0.402 29.336 29.762 -0.040 0.000 1.445 205 H HN 0.008 nan 8.280 nan 0.000 0.554 206 L N 1.992 123.111 121.223 -0.173 0.000 2.292 206 L HA 0.657 5.003 4.340 0.010 0.000 0.284 206 L C -0.499 176.322 176.870 -0.082 0.000 1.065 206 L CA -0.624 54.116 54.840 -0.168 0.000 0.806 206 L CB 0.839 42.824 42.059 -0.124 0.000 1.175 206 L HN 0.322 nan 8.230 nan 0.000 0.431 207 A N 6.186 128.948 122.820 -0.097 0.000 2.414 207 A HA 0.832 5.158 4.320 0.010 0.000 0.306 207 A C -1.063 176.489 177.584 -0.054 0.000 1.054 207 A CA -0.531 51.476 52.037 -0.051 0.000 0.724 207 A CB 0.988 19.963 19.000 -0.042 0.000 1.267 207 A HN 0.675 nan 8.150 nan 0.000 0.418 208 I N 1.901 122.460 120.570 -0.018 0.000 2.509 208 I HA 0.373 4.549 4.170 0.010 0.000 0.293 208 I C -0.886 175.259 176.117 0.048 0.000 1.020 208 I CA -0.450 60.843 61.300 -0.011 0.000 1.088 208 I CB 1.955 39.932 38.000 -0.039 0.000 1.267 208 I HN 0.491 nan 8.210 nan 0.000 0.430 209 L N 6.211 127.474 121.223 0.067 0.000 2.295 209 L HA 0.608 4.954 4.340 0.010 0.000 0.285 209 L C -0.124 176.799 176.870 0.088 0.000 1.035 209 L CA -0.717 54.176 54.840 0.090 0.000 0.806 209 L CB 0.892 43.022 42.059 0.119 0.000 1.214 209 L HN 0.493 nan 8.230 nan 0.000 0.426 210 R N 1.174 121.738 120.500 0.107 0.000 2.888 210 R HA 0.747 5.093 4.340 0.010 0.000 0.266 210 R C -0.668 175.704 176.300 0.120 0.000 1.020 210 R CA -0.687 55.498 56.100 0.142 0.000 0.963 210 R CB 2.380 32.817 30.300 0.228 0.000 1.197 210 R HN 0.585 nan 8.270 nan 0.000 0.481 211 T N -0.317 114.312 114.554 0.124 0.000 2.816 211 T HA 0.468 4.824 4.350 0.010 0.000 0.299 211 T C -0.139 174.626 174.700 0.107 0.000 1.230 211 T CA -0.554 61.587 62.100 0.069 0.000 1.007 211 T CB 1.153 70.009 68.868 -0.020 0.000 1.289 211 T HN 0.411 nan 8.240 nan 0.000 0.508 212 L N 1.791 123.036 121.223 0.036 0.000 2.766 212 L HA 0.258 4.604 4.340 0.010 0.000 0.242 212 L C 1.997 178.926 176.870 0.099 0.000 1.136 212 L CA -0.049 54.803 54.840 0.020 0.000 0.933 212 L CB 0.352 42.325 42.059 -0.144 0.000 1.241 212 L HN 0.523 nan 8.230 nan 0.000 0.522 213 S N -0.265 115.473 115.700 0.064 0.000 2.461 213 S HA 0.012 4.488 4.470 0.010 0.000 0.228 213 S C 1.569 176.247 174.600 0.131 0.000 1.005 213 S CA 0.752 58.994 58.200 0.070 0.000 0.942 213 S CB 0.203 63.416 63.200 0.022 0.000 0.776 213 S HN 0.317 nan 8.310 nan 0.000 0.514 214 K N 1.634 122.125 120.400 0.151 0.000 3.038 214 K HA 0.432 4.758 4.320 0.010 0.000 0.232 214 K C 2.317 179.094 176.600 0.296 0.000 1.124 214 K CA 0.763 57.202 56.287 0.252 0.000 1.232 214 K CB -1.290 31.336 32.500 0.210 0.000 1.767 214 K HN 0.158 nan 8.250 nan 0.000 0.463 215 A N 1.065 124.001 122.820 0.194 0.000 1.940 215 A HA -0.129 4.197 4.320 0.010 0.000 0.219 215 A C 2.050 179.532 177.584 -0.170 0.000 1.176 215 A CA 1.553 53.542 52.037 -0.080 0.000 0.631 215 A CB -0.919 17.741 19.000 -0.566 0.000 0.814 215 A HN 0.296 nan 8.150 nan 0.000 0.446 216 F N -0.811 119.090 119.950 -0.081 0.000 2.641 216 F HA 0.219 4.752 4.527 0.010 0.000 0.298 216 F C 1.741 177.493 175.800 -0.080 0.000 1.146 216 F CA 0.713 58.652 58.000 -0.101 0.000 1.464 216 F CB -0.140 38.813 39.000 -0.078 0.000 1.101 216 F HN 0.410 nan 8.300 nan 0.000 0.585 217 A N 0.112 122.999 122.820 0.112 0.000 2.832 217 A HA -0.246 4.080 4.320 0.010 0.000 0.280 217 A C 0.489 178.173 177.584 0.166 0.000 1.464 217 A CA 0.993 53.113 52.037 0.138 0.000 0.804 217 A CB -2.263 16.700 19.000 -0.062 0.000 1.020 217 A HN 0.420 nan 8.150 nan 0.000 0.563 218 L N -2.019 119.287 121.223 0.139 0.000 3.186 218 L HA 0.434 4.780 4.340 0.010 0.000 0.292 218 L C 1.786 178.680 176.870 0.040 0.000 1.303 218 L CA 0.243 55.127 54.840 0.072 0.000 0.940 218 L CB 0.276 42.335 42.059 0.001 0.000 1.358 218 L HN 0.524 nan 8.230 nan 0.000 0.581 219 A N 0.300 123.160 122.820 0.066 0.000 2.024 219 A HA -0.109 4.217 4.320 0.010 0.000 0.220 219 A C 2.201 179.791 177.584 0.009 0.000 1.164 219 A CA 1.881 53.942 52.037 0.039 0.000 0.643 219 A CB -0.487 18.548 19.000 0.060 0.000 0.806 219 A HN 0.536 nan 8.150 nan 0.000 0.451 220 G N -1.087 107.720 108.800 0.012 0.000 2.534 220 G HA2 0.039 4.005 3.960 0.010 0.000 0.217 220 G HA3 0.039 4.005 3.960 0.010 0.000 0.217 220 G C 1.260 176.145 174.900 -0.025 0.000 1.128 220 G CA 0.806 45.903 45.100 -0.005 0.000 0.784 220 G HN 0.376 nan 8.290 nan 0.000 0.542 221 L N -0.259 120.940 121.223 -0.039 0.000 2.240 221 L HA 0.232 4.578 4.340 0.010 0.000 0.211 221 L C 1.182 178.003 176.870 -0.081 0.000 1.106 221 L CA 0.355 55.153 54.840 -0.070 0.000 0.793 221 L CB -0.109 41.888 42.059 -0.104 0.000 0.927 221 L HN 0.144 nan 8.230 nan 0.000 0.446 222 R N -1.334 119.122 120.500 -0.073 0.000 3.267 222 R HA -0.203 4.143 4.340 0.010 0.000 0.254 222 R C -0.488 175.730 176.300 -0.135 0.000 0.993 222 R CA 0.622 56.672 56.100 -0.084 0.000 0.670 222 R CB -3.298 26.961 30.300 -0.068 0.000 1.125 222 R HN 0.325 nan 8.270 nan 0.000 0.434 223 C N -0.054 119.144 119.300 -0.170 0.000 2.340 223 C HA 0.860 5.326 4.460 0.010 0.000 0.323 223 C C 0.858 175.632 174.990 -0.360 0.000 1.260 223 C CA 0.492 59.335 59.018 -0.292 0.000 1.464 223 C CB 1.095 28.668 27.740 -0.279 0.000 2.156 223 C HN 0.732 nan 8.230 nan 0.000 0.476 224 G N 3.650 112.124 108.800 -0.543 0.000 2.725 224 G HA2 0.867 4.833 3.960 0.010 0.000 0.288 224 G HA3 0.867 4.833 3.960 0.010 0.000 0.288 224 G C -1.744 172.633 174.900 -0.871 0.000 1.399 224 G CA -0.410 44.409 45.100 -0.469 0.000 0.859 224 G HN 0.573 nan 8.290 nan 0.000 0.479 225 F N -1.043 118.753 119.950 -0.257 0.000 2.613 225 F HA 0.664 5.197 4.527 0.010 0.000 0.310 225 F C 0.125 175.847 175.800 -0.130 0.000 1.085 225 F CA -0.768 57.072 58.000 -0.268 0.000 0.945 225 F CB 2.782 41.438 39.000 -0.572 0.000 1.298 225 F HN 0.329 nan 8.300 nan 0.000 0.455 226 T N 3.362 117.985 114.554 0.115 0.000 2.812 226 T HA 0.654 5.010 4.350 0.010 0.000 0.282 226 T C -0.837 173.929 174.700 0.110 0.000 0.990 226 T CA -0.570 61.588 62.100 0.096 0.000 0.960 226 T CB 0.880 69.793 68.868 0.075 0.000 0.948 226 T HN 0.329 nan 8.240 nan 0.000 0.438 227 L N 3.004 124.284 121.223 0.096 0.000 2.305 227 L HA 0.891 5.237 4.340 0.010 0.000 0.284 227 L C 0.081 176.984 176.870 0.056 0.000 1.013 227 L CA -0.736 54.156 54.840 0.087 0.000 0.819 227 L CB 1.210 43.320 42.059 0.085 0.000 1.227 227 L HN 0.786 nan 8.230 nan 0.000 0.417 228 A N 3.126 125.982 122.820 0.059 0.000 2.581 228 A HA 0.527 4.853 4.320 0.010 0.000 0.290 228 A C -1.262 176.356 177.584 0.057 0.000 1.119 228 A CA -0.837 51.231 52.037 0.051 0.000 0.670 228 A CB 1.317 20.351 19.000 0.058 0.000 1.280 228 A HN 0.606 nan 8.150 nan 0.000 0.425 229 N N 0.475 119.211 118.700 0.059 0.000 2.482 229 N HA 0.104 4.850 4.740 0.010 0.000 0.260 229 N C 0.795 176.343 175.510 0.063 0.000 1.236 229 N CA 0.240 53.326 53.050 0.059 0.000 0.938 229 N CB 0.898 39.423 38.487 0.063 0.000 1.128 229 N HN 0.725 nan 8.380 nan 0.000 0.448 230 E N 1.111 121.343 120.200 0.054 0.000 2.169 230 E HA -0.295 4.061 4.350 0.010 0.000 0.202 230 E C 1.256 177.891 176.600 0.058 0.000 1.016 230 E CA 1.368 57.799 56.400 0.051 0.000 0.817 230 E CB 0.084 29.809 29.700 0.040 0.000 0.736 230 E HN 0.660 nan 8.360 nan 0.000 0.462 231 E N 0.524 120.763 120.200 0.066 0.000 2.110 231 E HA -0.169 4.187 4.350 0.010 0.000 0.193 231 E C 2.041 178.705 176.600 0.108 0.000 0.988 231 E CA 1.071 57.517 56.400 0.076 0.000 0.804 231 E CB 0.230 29.977 29.700 0.078 0.000 0.745 231 E HN 0.093 nan 8.360 nan 0.000 0.458 232 V N 1.432 121.424 119.914 0.129 0.000 2.323 232 V HA -0.230 3.896 4.120 0.010 0.000 0.244 232 V C 2.387 178.571 176.094 0.150 0.000 1.041 232 V CA 1.044 63.460 62.300 0.193 0.000 1.025 232 V CB -0.344 31.573 31.823 0.157 0.000 0.656 232 V HN 0.364 nan 8.190 nan 0.000 0.451 233 I N 1.046 121.677 120.570 0.101 0.000 2.208 233 I HA -0.209 3.967 4.170 0.010 0.000 0.245 233 I C 2.289 178.437 176.117 0.053 0.000 1.097 233 I CA 1.613 62.959 61.300 0.076 0.000 1.363 233 I CB -1.426 36.612 38.000 0.064 0.000 1.051 233 I HN 0.399 nan 8.210 nan 0.000 0.413 234 N N 0.940 119.668 118.700 0.047 0.000 2.188 234 N HA -0.107 4.639 4.740 0.010 0.000 0.184 234 N C 2.006 177.519 175.510 0.006 0.000 1.018 234 N CA 0.974 54.038 53.050 0.024 0.000 0.858 234 N CB -0.360 38.141 38.487 0.023 0.000 0.989 234 N HN 0.351 nan 8.380 nan 0.000 0.426 235 L N 0.397 121.629 121.223 0.015 0.000 2.156 235 L HA -0.017 4.328 4.340 0.010 0.000 0.208 235 L C 2.049 178.878 176.870 -0.068 0.000 1.095 235 L CA 0.583 55.395 54.840 -0.047 0.000 0.770 235 L CB -0.254 41.756 42.059 -0.083 0.000 0.914 235 L HN 0.119 nan 8.230 nan 0.000 0.439 236 L N -1.390 119.829 121.223 -0.008 0.000 2.156 236 L HA -0.155 4.191 4.340 0.010 0.000 0.208 236 L C 2.539 179.396 176.870 -0.021 0.000 1.095 236 L CA 0.524 55.361 54.840 -0.004 0.000 0.770 236 L CB -0.356 41.735 42.059 0.053 0.000 0.914 236 L HN 0.320 nan 8.230 nan 0.000 0.439 237 M N 0.011 119.600 119.600 -0.019 0.000 2.296 237 M HA -0.152 4.334 4.480 0.010 0.000 0.265 237 M C 2.003 178.273 176.300 -0.050 0.000 1.064 237 M CA 1.567 56.847 55.300 -0.032 0.000 1.109 237 M CB -0.714 31.872 32.600 -0.024 0.000 1.396 237 M HN 0.169 nan 8.290 nan 0.000 0.430 238 K N -0.283 120.085 120.400 -0.054 0.000 2.366 238 K HA -0.010 4.316 4.320 0.010 0.000 0.198 238 K C 1.661 178.220 176.600 -0.068 0.000 1.044 238 K CA 1.056 57.305 56.287 -0.063 0.000 0.973 238 K CB 0.123 32.583 32.500 -0.068 0.000 0.767 238 K HN 0.388 nan 8.250 nan 0.000 0.475 239 V N -1.922 117.952 119.914 -0.067 0.000 3.643 239 V HA 0.259 4.385 4.120 0.010 0.000 0.280 239 V C 0.732 176.796 176.094 -0.050 0.000 1.351 239 V CA -0.409 61.854 62.300 -0.061 0.000 1.073 239 V CB -0.218 31.565 31.823 -0.068 0.000 0.863 239 V HN 0.080 nan 8.190 nan 0.000 0.436 240 I N 2.210 122.749 120.570 -0.052 0.000 2.662 240 I HA 0.631 4.807 4.170 0.010 0.000 0.291 240 I C 1.098 177.174 176.117 -0.067 0.000 1.046 240 I CA -0.155 61.114 61.300 -0.051 0.000 1.361 240 I CB 1.260 39.230 38.000 -0.050 0.000 1.429 240 I HN 0.329 nan 8.210 nan 0.000 0.558 241 A N 7.723 130.509 122.820 -0.057 0.000 2.531 241 A HA 0.201 4.526 4.320 0.010 0.000 0.236 241 A C -1.707 175.807 177.584 -0.116 0.000 1.062 241 A CA -0.748 51.252 52.037 -0.061 0.000 0.760 241 A CB -0.433 18.552 19.000 -0.024 0.000 0.995 241 A HN 0.705 nan 8.150 nan 0.000 0.501 242 P HA -0.140 nan 4.420 nan 0.000 0.216 242 P C -0.422 176.468 177.300 -0.682 0.000 1.154 242 P CA 1.687 64.515 63.100 -0.452 0.000 0.865 242 P CB -0.041 31.374 31.700 -0.475 0.000 0.789 243 Y N -2.380 117.924 120.300 0.007 0.000 2.592 243 Y HA 0.243 4.800 4.550 0.011 0.000 0.354 243 Y C -1.468 174.440 175.900 0.014 0.000 1.063 243 Y CA -1.928 56.191 58.100 0.032 0.000 1.205 243 Y CB 0.360 38.887 38.460 0.112 0.000 1.106 243 Y HN 0.050 nan 8.280 nan 0.000 0.649 244 P HA -0.086 nan 4.420 nan 0.000 0.220 244 P C -0.005 177.296 177.300 0.000 0.000 1.148 244 P CA 0.912 64.019 63.100 0.012 0.000 0.803 244 P CB 1.108 32.786 31.700 -0.037 0.000 0.782 245 L N 0.463 121.696 121.223 0.016 0.000 2.341 245 L HA 0.321 4.667 4.340 0.010 0.000 0.278 245 L C 0.381 177.258 176.870 0.010 0.000 1.005 245 L CA -0.713 54.116 54.840 -0.017 0.000 0.818 245 L CB 1.853 43.880 42.059 -0.055 0.000 1.259 245 L HN -0.104 nan 8.230 nan 0.000 0.418 246 S N 1.316 117.005 115.700 -0.017 0.000 2.603 246 S HA 0.212 4.688 4.470 0.010 0.000 0.268 246 S C 1.029 175.611 174.600 -0.030 0.000 1.317 246 S CA -0.021 58.165 58.200 -0.024 0.000 1.012 246 S CB 1.016 64.192 63.200 -0.038 0.000 0.926 246 S HN 0.696 nan 8.310 nan 0.000 0.539 247 T N 2.870 117.402 114.554 -0.036 0.000 2.746 247 T HA -0.003 4.353 4.350 0.010 0.000 0.267 247 T C -0.978 173.701 174.700 -0.035 0.000 1.039 247 T CA 1.712 63.793 62.100 -0.032 0.000 1.142 247 T CB -1.477 67.367 68.868 -0.040 0.000 0.866 247 T HN 0.598 nan 8.240 nan 0.000 0.444 248 P HA 0.016 nan 4.420 nan 0.000 0.217 248 P C 1.592 178.860 177.300 -0.053 0.000 1.150 248 P CA 0.487 63.564 63.100 -0.038 0.000 0.832 248 P CB -0.134 31.545 31.700 -0.035 0.000 0.787 249 V N 0.186 120.062 119.914 -0.062 0.000 2.358 249 V HA -0.207 3.919 4.120 0.010 0.000 0.246 249 V C 2.455 178.493 176.094 -0.092 0.000 1.047 249 V CA 2.172 64.420 62.300 -0.087 0.000 1.035 249 V CB -1.663 30.107 31.823 -0.089 0.000 0.658 249 V HN 0.085 nan 8.190 nan 0.000 0.452 250 A N -0.141 122.640 122.820 -0.066 0.000 1.933 250 A HA -0.280 4.046 4.320 0.010 0.000 0.218 250 A C 2.081 179.638 177.584 -0.044 0.000 1.175 250 A CA 2.054 54.062 52.037 -0.048 0.000 0.628 250 A CB -0.599 18.388 19.000 -0.022 0.000 0.814 250 A HN 0.578 nan 8.150 nan 0.000 0.444 251 D N 0.240 120.613 120.400 -0.044 0.000 2.078 251 D HA -0.122 4.524 4.640 0.010 0.000 0.193 251 D C 1.799 178.062 176.300 -0.061 0.000 0.990 251 D CA 1.521 55.502 54.000 -0.033 0.000 0.827 251 D CB -0.314 40.474 40.800 -0.020 0.000 0.975 251 D HN 0.444 nan 8.370 nan 0.000 0.451 252 I N 0.719 121.223 120.570 -0.110 0.000 2.286 252 I HA -0.230 3.946 4.170 0.010 0.000 0.248 252 I C 2.535 178.441 176.117 -0.352 0.000 1.115 252 I CA 1.025 62.176 61.300 -0.248 0.000 1.392 252 I CB -0.265 37.560 38.000 -0.293 0.000 1.065 252 I HN 0.014 nan 8.210 nan 0.000 0.418 253 A N 0.729 123.410 122.820 -0.232 0.000 1.933 253 A HA -0.141 4.185 4.320 0.010 0.000 0.218 253 A C 2.526 180.038 177.584 -0.121 0.000 1.175 253 A CA 1.797 53.719 52.037 -0.192 0.000 0.628 253 A CB -0.736 18.198 19.000 -0.111 0.000 0.814 253 A HN 0.427 nan 8.150 nan 0.000 0.444 254 A N -0.795 121.986 122.820 -0.066 0.000 1.969 254 A HA -0.146 4.180 4.320 0.010 0.000 0.218 254 A C 2.088 179.665 177.584 -0.011 0.000 1.169 254 A CA 1.474 53.499 52.037 -0.019 0.000 0.635 254 A CB -0.449 18.553 19.000 0.004 0.000 0.810 254 A HN 0.661 nan 8.150 nan 0.000 0.445 255 Q N -0.647 119.143 119.800 -0.017 0.000 2.079 255 Q HA -0.037 4.309 4.340 0.010 0.000 0.200 255 Q C 2.296 178.366 176.000 0.118 0.000 0.974 255 Q CA 1.285 57.134 55.803 0.076 0.000 0.840 255 Q CB -0.325 28.513 28.738 0.167 0.000 0.898 255 Q HN 0.662 nan 8.270 nan 0.000 0.430 256 A N 0.431 123.237 122.820 -0.023 0.000 2.119 256 A HA -0.026 4.300 4.320 0.010 0.000 0.217 256 A C 1.699 179.311 177.584 0.047 0.000 1.153 256 A CA 0.716 52.782 52.037 0.048 0.000 0.692 256 A CB -0.135 18.755 19.000 -0.182 0.000 0.799 256 A HN 0.265 nan 8.150 nan 0.000 0.458 257 L N 0.686 121.886 121.223 -0.038 0.000 2.628 257 L HA 0.090 4.436 4.340 0.010 0.000 0.229 257 L C 1.123 177.991 176.870 -0.004 0.000 1.137 257 L CA 0.031 54.831 54.840 -0.067 0.000 0.909 257 L CB -0.060 41.934 42.059 -0.108 0.000 1.137 257 L HN 0.459 nan 8.230 nan 0.000 0.470 258 S N -1.004 114.717 115.700 0.035 0.000 2.600 258 S HA 0.224 4.700 4.470 0.010 0.000 0.265 258 S C -1.663 172.963 174.600 0.043 0.000 1.325 258 S CA -1.039 57.185 58.200 0.041 0.000 1.002 258 S CB 0.979 64.213 63.200 0.055 0.000 0.921 258 S HN -0.137 nan 8.310 nan 0.000 0.554 259 P HA -0.160 nan 4.420 nan 0.000 0.215 259 P C 1.501 178.820 177.300 0.032 0.000 1.157 259 P CA 1.598 64.718 63.100 0.033 0.000 0.874 259 P CB -0.058 31.657 31.700 0.025 0.000 0.790 260 Q N -1.289 118.531 119.800 0.032 0.000 2.170 260 Q HA -0.081 4.265 4.340 0.010 0.000 0.203 260 Q C 2.365 178.386 176.000 0.036 0.000 0.976 260 Q CA 1.550 57.369 55.803 0.027 0.000 0.858 260 Q CB -0.945 27.808 28.738 0.026 0.000 0.907 260 Q HN 0.306 nan 8.270 nan 0.000 0.433 261 G N 0.984 109.823 108.800 0.066 0.000 2.403 261 G HA2 -0.160 3.806 3.960 0.010 0.000 0.216 261 G HA3 -0.160 3.806 3.960 0.010 0.000 0.216 261 G C 1.394 176.335 174.900 0.068 0.000 1.154 261 G CA 0.254 45.417 45.100 0.104 0.000 0.784 261 G HN 0.148 nan 8.290 nan 0.000 0.538 262 I N 1.169 121.767 120.570 0.045 0.000 2.315 262 I HA -0.085 4.090 4.170 0.010 0.000 0.248 262 I C 2.893 178.982 176.117 -0.047 0.000 1.117 262 I CA 0.603 61.900 61.300 -0.005 0.000 1.404 262 I CB -1.111 36.919 38.000 0.051 0.000 1.071 262 I HN 0.024 nan 8.210 nan 0.000 0.419 263 V N 1.505 121.409 119.914 -0.018 0.000 2.307 263 V HA -0.222 3.903 4.120 0.010 0.000 0.245 263 V C 2.852 178.916 176.094 -0.051 0.000 1.045 263 V CA 1.820 64.104 62.300 -0.027 0.000 1.024 263 V CB -1.181 30.636 31.823 -0.009 0.000 0.651 263 V HN 0.446 nan 8.190 nan 0.000 0.449 264 A N -0.413 122.380 122.820 -0.045 0.000 1.972 264 A HA -0.236 4.090 4.320 0.010 0.000 0.219 264 A C 2.242 179.751 177.584 -0.124 0.000 1.169 264 A CA 2.131 54.132 52.037 -0.060 0.000 0.635 264 A CB -0.523 18.455 19.000 -0.036 0.000 0.810 264 A HN 0.449 nan 8.150 nan 0.000 0.446 265 M N -0.058 119.429 119.600 -0.189 0.000 2.067 265 M HA -0.131 4.354 4.480 0.010 0.000 0.260 265 M C 2.118 178.228 176.300 -0.316 0.000 1.069 265 M CA 1.762 56.834 55.300 -0.379 0.000 1.117 265 M CB -0.755 31.415 32.600 -0.718 0.000 1.334 265 M HN 0.440 nan 8.290 nan 0.000 0.407 266 R N 0.131 120.498 120.500 -0.221 0.000 2.127 266 R HA -0.165 4.181 4.340 0.010 0.000 0.238 266 R C 1.979 178.228 176.300 -0.085 0.000 1.134 266 R CA 1.841 57.854 56.100 -0.145 0.000 0.975 266 R CB -0.339 29.910 30.300 -0.085 0.000 0.865 266 R HN 0.603 nan 8.270 nan 0.000 0.447 267 E N 0.097 120.256 120.200 -0.070 0.000 2.106 267 E HA -0.153 4.203 4.350 0.010 0.000 0.192 267 E C 2.079 178.682 176.600 0.006 0.000 0.984 267 E CA 0.813 57.200 56.400 -0.022 0.000 0.806 267 E CB 0.002 29.692 29.700 -0.018 0.000 0.750 267 E HN 0.302 nan 8.360 nan 0.000 0.458 268 R N 0.505 120.980 120.500 -0.041 0.000 2.075 268 R HA -0.090 4.256 4.340 0.010 0.000 0.232 268 R C 2.472 178.856 176.300 0.139 0.000 1.126 268 R CA 1.011 57.127 56.100 0.026 0.000 0.963 268 R CB -0.411 29.721 30.300 -0.281 0.000 0.858 268 R HN 0.054 nan 8.270 nan 0.000 0.435 269 V N 1.271 121.197 119.914 0.020 0.000 2.295 269 V HA -0.272 3.854 4.120 0.010 0.000 0.246 269 V C 2.521 178.726 176.094 0.185 0.000 1.049 269 V CA 2.052 64.407 62.300 0.093 0.000 1.024 269 V CB -0.769 30.969 31.823 -0.141 0.000 0.648 269 V HN 0.413 nan 8.190 nan 0.000 0.447 270 A N -0.968 121.910 122.820 0.097 0.000 1.908 270 A HA -0.303 4.023 4.320 0.010 0.000 0.218 270 A C 2.167 179.819 177.584 0.112 0.000 1.181 270 A CA 2.050 54.142 52.037 0.093 0.000 0.627 270 A CB -0.512 18.520 19.000 0.052 0.000 0.818 270 A HN 0.644 nan 8.150 nan 0.000 0.445 271 Q N -0.928 118.947 119.800 0.125 0.000 2.167 271 Q HA -0.098 4.248 4.340 0.010 0.000 0.202 271 Q C 1.970 178.056 176.000 0.142 0.000 0.970 271 Q CA 1.022 56.900 55.803 0.124 0.000 0.855 271 Q CB -0.214 28.606 28.738 0.137 0.000 0.911 271 Q HN 0.604 nan 8.270 nan 0.000 0.438 272 I N 0.635 121.331 120.570 0.210 0.000 2.286 272 I HA -0.208 3.968 4.170 0.010 0.000 0.245 272 I C 2.244 178.436 176.117 0.125 0.000 1.104 272 I CA 1.165 62.583 61.300 0.197 0.000 1.397 272 I CB -0.789 37.419 38.000 0.347 0.000 1.072 272 I HN 0.222 nan 8.210 nan 0.000 0.417 273 I N 0.938 121.600 120.570 0.153 0.000 2.286 273 I HA -0.267 3.909 4.170 0.010 0.000 0.248 273 I C 2.699 178.862 176.117 0.077 0.000 1.115 273 I CA 1.273 62.634 61.300 0.101 0.000 1.392 273 I CB -0.354 37.725 38.000 0.132 0.000 1.065 273 I HN 0.114 nan 8.210 nan 0.000 0.418 274 A N 0.320 123.190 122.820 0.084 0.000 1.898 274 A HA -0.245 4.081 4.320 0.010 0.000 0.216 274 A C 2.209 179.850 177.584 0.095 0.000 1.181 274 A CA 1.909 53.992 52.037 0.076 0.000 0.620 274 A CB -0.464 18.573 19.000 0.061 0.000 0.819 274 A HN 0.378 nan 8.150 nan 0.000 0.442 275 E N 0.038 120.294 120.200 0.093 0.000 2.152 275 E HA -0.142 4.214 4.350 0.010 0.000 0.192 275 E C 2.119 178.798 176.600 0.131 0.000 0.983 275 E CA 1.238 57.711 56.400 0.121 0.000 0.818 275 E CB -0.264 29.487 29.700 0.086 0.000 0.758 275 E HN 0.558 nan 8.360 nan 0.000 0.467 276 R N 0.218 120.760 120.500 0.070 0.000 2.081 276 R HA -0.125 4.221 4.340 0.010 0.000 0.235 276 R C 1.676 177.996 176.300 0.032 0.000 1.131 276 R CA 1.501 57.615 56.100 0.025 0.000 0.960 276 R CB -0.055 30.224 30.300 -0.035 0.000 0.856 276 R HN 0.108 nan 8.270 nan 0.000 0.436 277 E N -0.185 120.048 120.200 0.056 0.000 2.150 277 E HA -0.210 4.145 4.350 0.010 0.000 0.193 277 E C 1.613 178.256 176.600 0.072 0.000 0.985 277 E CA 0.938 57.369 56.400 0.052 0.000 0.814 277 E CB -0.402 29.334 29.700 0.060 0.000 0.752 277 E HN 0.447 nan 8.360 nan 0.000 0.466 278 Y N 1.151 121.453 120.300 0.004 0.000 2.163 278 Y HA -0.159 4.397 4.550 0.010 0.000 0.288 278 Y C 2.195 178.098 175.900 0.005 0.000 1.136 278 Y CA 0.955 59.058 58.100 0.005 0.000 1.147 278 Y CB -0.402 38.063 38.460 0.008 0.000 0.987 278 Y HN 0.008 nan 8.280 nan 0.000 0.509 279 L N 0.454 121.601 121.223 -0.127 0.000 2.046 279 L HA -0.201 4.145 4.340 0.010 0.000 0.208 279 L C 2.272 179.041 176.870 -0.168 0.000 1.077 279 L CA 1.732 56.466 54.840 -0.177 0.000 0.747 279 L CB -0.848 41.206 42.059 -0.009 0.000 0.896 279 L HN 0.370 nan 8.230 nan 0.000 0.432 280 I N -0.953 119.555 120.570 -0.104 0.000 2.179 280 I HA -0.308 3.868 4.170 0.010 0.000 0.242 280 I C 2.574 178.618 176.117 -0.122 0.000 1.088 280 I CA 1.149 62.396 61.300 -0.089 0.000 1.357 280 I CB -0.702 37.266 38.000 -0.053 0.000 1.051 280 I HN 0.330 nan 8.210 nan 0.000 0.409 281 A N 0.959 123.698 122.820 -0.134 0.000 1.873 281 A HA -0.244 4.082 4.320 0.010 0.000 0.218 281 A C 2.542 180.022 177.584 -0.174 0.000 1.193 281 A CA 2.277 54.236 52.037 -0.129 0.000 0.629 281 A CB -0.962 17.981 19.000 -0.095 0.000 0.826 281 A HN 0.458 nan 8.150 nan 0.000 0.447 282 A N -0.567 122.073 122.820 -0.299 0.000 1.898 282 A HA 0.005 4.331 4.320 0.010 0.000 0.216 282 A C 2.169 179.654 177.584 -0.166 0.000 1.181 282 A CA 1.437 53.307 52.037 -0.278 0.000 0.620 282 A CB -0.579 18.135 19.000 -0.478 0.000 0.819 282 A HN 0.477 nan 8.150 nan 0.000 0.442 283 L N -0.805 120.326 121.223 -0.153 0.000 2.131 283 L HA -0.160 4.186 4.340 0.010 0.000 0.210 283 L C 2.306 179.105 176.870 -0.118 0.000 1.092 283 L CA 1.381 56.158 54.840 -0.105 0.000 0.759 283 L CB -0.391 41.614 42.059 -0.089 0.000 0.903 283 L HN 0.361 nan 8.230 nan 0.000 0.435 284 K N 0.053 120.379 120.400 -0.123 0.000 2.442 284 K HA -0.132 4.194 4.320 0.010 0.000 0.198 284 K C 1.434 177.978 176.600 -0.094 0.000 1.042 284 K CA 0.816 57.032 56.287 -0.119 0.000 0.958 284 K CB 0.068 32.503 32.500 -0.109 0.000 0.766 284 K HN 0.444 nan 8.250 nan 0.000 0.474 285 E N 0.182 120.333 120.200 -0.081 0.000 2.452 285 E HA 0.091 4.447 4.350 0.010 0.000 0.197 285 E C 0.020 176.593 176.600 -0.044 0.000 1.022 285 E CA -0.069 56.296 56.400 -0.058 0.000 0.890 285 E CB 0.418 30.087 29.700 -0.052 0.000 0.918 285 E HN 0.197 nan 8.360 nan 0.000 0.496 286 I N 2.606 123.148 120.570 -0.047 0.000 2.416 286 I HA 0.029 4.205 4.170 0.010 0.000 0.288 286 I C -1.595 174.510 176.117 -0.021 0.000 1.051 286 I CA -1.890 59.398 61.300 -0.020 0.000 1.375 286 I CB 0.985 38.987 38.000 0.004 0.000 1.407 286 I HN -0.179 nan 8.210 nan 0.000 0.516 287 P HA -0.234 nan 4.420 nan 0.000 0.215 287 P C 1.591 178.898 177.300 0.011 0.000 1.163 287 P CA 1.556 64.657 63.100 0.001 0.000 0.894 287 P CB -0.030 31.678 31.700 0.013 0.000 0.791 288 C N -3.162 116.169 119.300 0.050 0.000 2.437 288 C HA 0.067 4.533 4.460 0.010 0.000 0.283 288 C C 1.297 176.324 174.990 0.062 0.000 1.424 288 C CA -0.525 58.553 59.018 0.099 0.000 1.782 288 C CB -1.622 26.227 27.740 0.181 0.000 1.833 288 C HN -0.038 nan 8.230 nan 0.000 0.532 289 V N 2.950 122.829 119.914 -0.059 0.000 2.381 289 V HA 0.060 4.186 4.120 0.010 0.000 0.257 289 V C 1.262 177.214 176.094 -0.237 0.000 1.057 289 V CA 0.552 62.665 62.300 -0.311 0.000 1.013 289 V CB -0.209 31.420 31.823 -0.325 0.000 1.069 289 V HN 0.525 nan 8.190 nan 0.000 0.484 290 E N 3.045 123.113 120.200 -0.220 0.000 2.072 290 E HA -0.101 4.255 4.350 0.010 0.000 0.191 290 E C 0.846 177.325 176.600 -0.201 0.000 0.985 290 E CA 0.733 57.044 56.400 -0.147 0.000 0.801 290 E CB 0.404 30.060 29.700 -0.073 0.000 0.750 290 E HN 0.749 nan 8.360 nan 0.000 0.452 291 Q N -0.051 119.574 119.800 -0.291 0.000 2.352 291 Q HA 0.309 4.655 4.340 0.010 0.000 0.270 291 Q C -2.054 173.616 176.000 -0.550 0.000 1.006 291 Q CA -0.414 55.135 55.803 -0.425 0.000 0.880 291 Q CB 2.337 30.774 28.738 -0.502 0.000 1.392 291 Q HN -0.093 nan 8.270 nan 0.000 0.401 292 V N 4.357 123.959 119.914 -0.520 0.000 2.409 292 V HA 0.510 4.636 4.120 0.010 0.000 0.291 292 V C -0.793 175.062 176.094 -0.398 0.000 1.020 292 V CA -0.485 61.601 62.300 -0.357 0.000 0.848 292 V CB 0.853 32.557 31.823 -0.198 0.000 0.990 292 V HN 0.614 nan 8.190 nan 0.000 0.430 293 F N 1.919 121.889 119.950 0.033 0.000 2.375 293 F HA 0.395 4.928 4.527 0.011 0.000 0.333 293 F C 0.711 176.538 175.800 0.044 0.000 1.104 293 F CA -0.578 57.471 58.000 0.081 0.000 1.149 293 F CB 0.628 39.742 39.000 0.190 0.000 1.190 293 F HN 0.473 nan 8.300 nan 0.000 0.533 294 D N 0.791 121.320 120.400 0.215 0.000 2.399 294 D HA 0.350 4.996 4.640 0.010 0.000 0.241 294 D C -0.560 175.791 176.300 0.084 0.000 1.133 294 D CA 0.281 54.346 54.000 0.109 0.000 0.890 294 D CB 0.757 41.611 40.800 0.090 0.000 1.201 294 D HN 0.549 nan 8.370 nan 0.000 0.432 295 S N 2.041 117.739 115.700 -0.004 0.000 2.546 295 S HA 0.408 4.884 4.470 0.010 0.000 0.274 295 S C -0.418 174.114 174.600 -0.113 0.000 1.121 295 S CA -0.797 57.341 58.200 -0.103 0.000 0.887 295 S CB 1.836 64.894 63.200 -0.236 0.000 1.094 295 S HN 0.404 nan 8.310 nan 0.000 0.474 296 E N 1.781 121.901 120.200 -0.133 0.000 2.585 296 E HA 0.234 4.590 4.350 0.010 0.000 0.206 296 E C 0.487 177.024 176.600 -0.105 0.000 1.007 296 E CA 0.104 56.471 56.400 -0.056 0.000 1.028 296 E CB 0.860 30.574 29.700 0.024 0.000 1.087 296 E HN 0.865 nan 8.360 nan 0.000 0.455 297 T N -1.757 112.563 114.554 -0.389 0.000 2.573 297 T HA 0.221 4.577 4.350 0.010 0.000 0.259 297 T C 0.564 174.654 174.700 -1.018 0.000 0.886 297 T CA -0.640 61.047 62.100 -0.688 0.000 1.110 297 T CB 0.636 68.835 68.868 -1.116 0.000 1.421 297 T HN -0.049 nan 8.240 nan 0.000 0.523 298 N N 0.077 118.107 118.700 -1.117 0.000 2.321 298 N HA 0.195 4.941 4.740 0.010 0.000 0.242 298 N C -0.627 174.732 175.510 -0.252 0.000 1.141 298 N CA -0.624 51.997 53.050 -0.715 0.000 0.864 298 N CB -0.524 37.623 38.487 -0.567 0.000 1.100 298 N HN 0.861 nan 8.380 nan 0.000 0.510 299 Y N -2.067 118.069 120.300 -0.274 0.000 2.597 299 Y HA 0.727 5.283 4.550 0.010 0.000 0.340 299 Y C -1.230 174.603 175.900 -0.111 0.000 1.097 299 Y CA -1.610 56.398 58.100 -0.153 0.000 1.037 299 Y CB 1.108 39.474 38.460 -0.158 0.000 1.305 299 Y HN -0.194 nan 8.280 nan 0.000 0.463 300 I N 3.204 123.852 120.570 0.130 0.000 2.466 300 I HA 0.346 4.522 4.170 0.010 0.000 0.289 300 I C -1.321 174.912 176.117 0.194 0.000 1.026 300 I CA -0.921 60.441 61.300 0.105 0.000 1.078 300 I CB 2.031 40.073 38.000 0.070 0.000 1.249 300 I HN 0.601 nan 8.210 nan 0.000 0.429 301 L N 6.774 128.127 121.223 0.217 0.000 2.292 301 L HA 0.835 5.181 4.340 0.010 0.000 0.284 301 L C -0.284 176.821 176.870 0.393 0.000 1.065 301 L CA 0.207 55.194 54.840 0.245 0.000 0.806 301 L CB 1.093 43.218 42.059 0.110 0.000 1.175 301 L HN 0.738 nan 8.230 nan 0.000 0.431 302 A N 5.392 128.419 122.820 0.346 0.000 2.486 302 A HA 0.690 5.016 4.320 0.010 0.000 0.300 302 A C -0.977 176.707 177.584 0.166 0.000 1.048 302 A CA -0.807 51.337 52.037 0.178 0.000 0.696 302 A CB 1.153 20.078 19.000 -0.125 0.000 1.278 302 A HN 0.741 nan 8.150 nan 0.000 0.405 303 R N 1.547 122.090 120.500 0.072 0.000 2.297 303 R HA 0.661 5.007 4.340 0.010 0.000 0.308 303 R C -1.618 174.581 176.300 -0.168 0.000 1.029 303 R CA -0.105 56.071 56.100 0.126 0.000 0.929 303 R CB 0.392 30.825 30.300 0.221 0.000 1.046 303 R HN 0.529 nan 8.270 nan 0.000 0.461 304 F N 1.955 121.956 119.950 0.085 0.000 2.575 304 F HA 0.387 4.920 4.527 0.010 0.000 0.330 304 F C 0.218 176.047 175.800 0.049 0.000 1.056 304 F CA -0.859 57.176 58.000 0.058 0.000 0.964 304 F CB 1.422 40.460 39.000 0.064 0.000 1.258 304 F HN 0.303 nan 8.300 nan 0.000 0.484 305 K N 1.614 122.153 120.400 0.232 0.000 2.248 305 K HA 0.565 4.890 4.320 0.010 0.000 0.281 305 K C -0.121 176.569 176.600 0.151 0.000 1.054 305 K CA 0.066 56.438 56.287 0.141 0.000 0.903 305 K CB 0.637 33.191 32.500 0.092 0.000 1.077 305 K HN 0.919 nan 8.250 nan 0.000 0.474 306 A N 3.195 126.083 122.820 0.113 0.000 2.648 306 A HA -0.178 4.148 4.320 0.010 0.000 0.297 306 A C 1.108 178.744 177.584 0.087 0.000 1.467 306 A CA 0.977 53.064 52.037 0.083 0.000 0.731 306 A CB -2.400 16.638 19.000 0.064 0.000 1.085 306 A HN 1.050 nan 8.150 nan 0.000 0.437 307 S N -0.348 115.414 115.700 0.104 0.000 2.383 307 S HA -0.180 4.296 4.470 0.010 0.000 0.229 307 S C 1.869 176.476 174.600 0.011 0.000 1.030 307 S CA 1.856 60.089 58.200 0.053 0.000 1.002 307 S CB -0.504 62.753 63.200 0.094 0.000 0.829 307 S HN 1.218 nan 8.310 nan 0.000 0.467 308 S N 2.217 117.932 115.700 0.024 0.000 2.382 308 S HA 0.128 4.604 4.470 0.010 0.000 0.228 308 S C 2.335 176.975 174.600 0.066 0.000 1.027 308 S CA 0.965 59.191 58.200 0.042 0.000 0.991 308 S CB -0.790 62.416 63.200 0.010 0.000 0.823 308 S HN 0.789 nan 8.310 nan 0.000 0.469 309 A N 1.145 123.987 122.820 0.038 0.000 1.873 309 A HA -0.034 4.292 4.320 0.010 0.000 0.215 309 A C 2.321 179.914 177.584 0.015 0.000 1.186 309 A CA 1.504 53.557 52.037 0.026 0.000 0.616 309 A CB -0.879 18.136 19.000 0.025 0.000 0.823 309 A HN 0.346 nan 8.150 nan 0.000 0.442 310 V N -1.204 118.710 119.914 -0.001 0.000 2.343 310 V HA -0.220 3.906 4.120 0.010 0.000 0.247 310 V C 2.281 178.341 176.094 -0.056 0.000 1.051 310 V CA 2.022 64.288 62.300 -0.055 0.000 1.036 310 V CB -1.011 30.716 31.823 -0.160 0.000 0.654 310 V HN 0.595 nan 8.190 nan 0.000 0.451 311 F N 1.214 121.062 119.950 -0.169 0.000 2.102 311 F HA -0.158 4.375 4.527 0.010 0.000 0.298 311 F C 2.478 178.256 175.800 -0.037 0.000 1.105 311 F CA 2.200 60.122 58.000 -0.131 0.000 1.239 311 F CB -0.290 38.622 39.000 -0.146 0.000 0.991 311 F HN -0.032 nan 8.300 nan 0.000 0.474 312 K N -0.393 119.974 120.400 -0.056 0.000 2.097 312 K HA -0.178 4.148 4.320 0.010 0.000 0.205 312 K C 2.503 179.081 176.600 -0.037 0.000 1.050 312 K CA 1.342 57.574 56.287 -0.092 0.000 0.938 312 K CB -0.488 31.998 32.500 -0.023 0.000 0.718 312 K HN 0.337 nan 8.250 nan 0.000 0.442 313 S N 0.969 116.646 115.700 -0.040 0.000 2.359 313 S HA -0.119 4.357 4.470 0.010 0.000 0.224 313 S C 2.011 176.575 174.600 -0.060 0.000 1.035 313 S CA 1.158 59.337 58.200 -0.034 0.000 1.018 313 S CB -0.228 62.954 63.200 -0.029 0.000 0.876 313 S HN 0.344 nan 8.310 nan 0.000 0.448 314 L N -0.963 120.200 121.223 -0.100 0.000 2.093 314 L HA -0.057 4.289 4.340 0.010 0.000 0.208 314 L C 2.364 179.136 176.870 -0.163 0.000 1.085 314 L CA 1.400 56.162 54.840 -0.129 0.000 0.755 314 L CB -0.613 41.360 42.059 -0.144 0.000 0.904 314 L HN 0.476 nan 8.230 nan 0.000 0.435 315 W N 1.612 122.663 121.300 -0.415 0.000 2.338 315 W HA -0.221 4.445 4.660 0.010 0.000 0.304 315 W C 2.257 178.607 176.519 -0.283 0.000 1.212 315 W CA 1.638 58.720 57.345 -0.439 0.000 1.264 315 W CB -0.026 29.084 29.460 -0.583 0.000 1.142 315 W HN 0.162 nan 8.180 nan 0.000 0.512 316 D N -0.804 119.604 120.400 0.013 0.000 2.219 316 D HA -0.165 4.481 4.640 0.010 0.000 0.205 316 D C 1.795 178.011 176.300 -0.140 0.000 0.970 316 D CA 1.258 55.234 54.000 -0.041 0.000 0.851 316 D CB -0.440 40.369 40.800 0.014 0.000 0.943 316 D HN 0.405 nan 8.370 nan 0.000 0.488 317 Q N -0.597 119.113 119.800 -0.149 0.000 2.482 317 Q HA 0.168 4.514 4.340 0.010 0.000 0.209 317 Q C 1.031 176.898 176.000 -0.223 0.000 0.961 317 Q CA 0.554 56.265 55.803 -0.153 0.000 0.945 317 Q CB 0.600 29.267 28.738 -0.117 0.000 1.012 317 Q HN 0.284 nan 8.270 nan 0.000 0.515 318 G N 1.265 109.860 108.800 -0.342 0.000 2.141 318 G HA2 -0.250 3.716 3.960 0.010 0.000 0.242 318 G HA3 -0.250 3.716 3.960 0.010 0.000 0.242 318 G C 0.001 174.617 174.900 -0.474 0.000 0.982 318 G CA -0.295 44.538 45.100 -0.446 0.000 0.662 318 G HN 0.300 nan 8.290 nan 0.000 0.527 319 I N 1.261 121.595 120.570 -0.394 0.000 2.307 319 I HA 0.448 4.624 4.170 0.010 0.000 0.289 319 I C 0.238 176.143 176.117 -0.353 0.000 1.021 319 I CA -0.800 60.309 61.300 -0.320 0.000 1.224 319 I CB 1.121 39.011 38.000 -0.184 0.000 1.376 319 I HN -0.007 nan 8.210 nan 0.000 0.470 320 I N 7.546 127.869 120.570 -0.412 0.000 2.307 320 I HA 0.324 4.500 4.170 0.010 0.000 0.289 320 I C 0.174 176.310 176.117 0.031 0.000 1.021 320 I CA -0.042 61.098 61.300 -0.267 0.000 1.224 320 I CB 0.468 38.128 38.000 -0.568 0.000 1.376 320 I HN 0.416 nan 8.210 nan 0.000 0.470 321 L N 4.857 126.191 121.223 0.185 0.000 2.687 321 L HA 0.651 4.996 4.340 0.010 0.000 0.252 321 L C 0.056 177.196 176.870 0.451 0.000 1.115 321 L CA -1.227 53.796 54.840 0.305 0.000 0.893 321 L CB 0.697 42.942 42.059 0.309 0.000 1.670 321 L HN 0.423 nan 8.230 nan 0.000 0.531 322 R N 0.506 121.184 120.500 0.296 0.000 2.435 322 R HA 0.243 4.589 4.340 0.010 0.000 0.308 322 R C -1.182 175.057 176.300 -0.102 0.000 0.975 322 R CA -0.480 55.700 56.100 0.133 0.000 0.867 322 R CB 0.710 31.053 30.300 0.070 0.000 1.171 322 R HN 0.412 nan 8.270 nan 0.000 0.470 323 D N 1.898 122.023 120.400 -0.458 0.000 2.424 323 D HA 0.077 4.723 4.640 0.010 0.000 0.244 323 D C -0.189 175.930 176.300 -0.301 0.000 1.134 323 D CA 0.425 54.036 54.000 -0.648 0.000 0.881 323 D CB 1.134 41.289 40.800 -1.076 0.000 1.191 323 D HN 0.484 nan 8.370 nan 0.000 0.445 324 Q N 2.388 122.062 119.800 -0.209 0.000 2.140 324 Q HA 0.010 4.356 4.340 0.010 0.000 0.227 324 Q C 0.977 176.918 176.000 -0.100 0.000 0.798 324 Q CA -0.122 55.602 55.803 -0.131 0.000 0.987 324 Q CB -0.003 28.678 28.738 -0.094 0.000 1.161 324 Q HN 0.520 nan 8.270 nan 0.000 0.480 325 N N 1.951 120.581 118.700 -0.118 0.000 2.247 325 N HA -0.197 4.549 4.740 0.010 0.000 0.189 325 N C 1.166 176.644 175.510 -0.053 0.000 1.009 325 N CA 1.496 54.504 53.050 -0.071 0.000 0.872 325 N CB 0.215 38.644 38.487 -0.096 0.000 0.980 325 N HN 0.113 nan 8.380 nan 0.000 0.436 326 K N -0.598 119.758 120.400 -0.073 0.000 2.393 326 K HA 0.100 4.426 4.320 0.010 0.000 0.193 326 K C 0.080 176.659 176.600 -0.035 0.000 1.026 326 K CA -0.019 56.237 56.287 -0.051 0.000 1.064 326 K CB 0.323 32.786 32.500 -0.062 0.000 0.833 326 K HN 0.322 nan 8.250 nan 0.000 0.521 327 Q N 1.369 121.145 119.800 -0.040 0.000 2.340 327 Q HA 0.135 4.481 4.340 0.010 0.000 0.249 327 Q C -2.460 173.542 176.000 0.002 0.000 0.957 327 Q CA -1.927 53.860 55.803 -0.027 0.000 0.882 327 Q CB 0.547 29.251 28.738 -0.055 0.000 1.235 327 Q HN -0.064 nan 8.270 nan 0.000 0.439 328 P HA -0.114 nan 4.420 nan 0.000 0.260 328 P C 0.106 177.458 177.300 0.087 0.000 1.185 328 P CA 0.866 63.993 63.100 0.045 0.000 0.763 328 P CB 0.385 32.113 31.700 0.046 0.000 0.776 329 S N 1.735 117.494 115.700 0.099 0.000 2.981 329 S HA -0.211 4.264 4.470 0.010 0.000 0.274 329 S C 0.468 175.182 174.600 0.190 0.000 1.297 329 S CA 1.277 59.571 58.200 0.156 0.000 1.266 329 S CB -2.499 60.849 63.200 0.246 0.000 1.542 329 S HN 0.406 nan 8.310 nan 0.000 0.674 330 L N 2.198 123.485 121.223 0.107 0.000 2.818 330 L HA 0.313 4.659 4.340 0.010 0.000 0.243 330 L C 0.988 177.899 176.870 0.069 0.000 1.185 330 L CA 0.203 55.089 54.840 0.077 0.000 0.988 330 L CB 0.148 42.190 42.059 -0.028 0.000 1.292 330 L HN 0.613 nan 8.230 nan 0.000 0.519 331 S N 0.200 115.941 115.700 0.069 0.000 2.546 331 S HA 0.291 4.767 4.470 0.010 0.000 0.290 331 S C 1.354 176.008 174.600 0.091 0.000 1.290 331 S CA 0.391 58.625 58.200 0.056 0.000 1.069 331 S CB 1.029 64.256 63.200 0.046 0.000 0.846 331 S HN 0.602 nan 8.310 nan 0.000 0.495 332 G N 1.499 110.351 108.800 0.086 0.000 2.195 332 G HA2 -0.249 3.717 3.960 0.010 0.000 0.246 332 G HA3 -0.249 3.717 3.960 0.010 0.000 0.246 332 G C 0.232 175.267 174.900 0.225 0.000 0.984 332 G CA -0.108 45.077 45.100 0.142 0.000 0.633 332 G HN 1.024 nan 8.290 nan 0.000 0.525 333 C N 1.436 120.844 119.300 0.180 0.000 2.401 333 C HA 0.804 5.270 4.460 0.010 0.000 0.365 333 C C 0.626 175.711 174.990 0.159 0.000 1.250 333 C CA -0.596 58.561 59.018 0.232 0.000 2.131 333 C CB 0.509 28.343 27.740 0.158 0.000 2.445 333 C HN 0.441 nan 8.230 nan 0.000 0.550 334 L N 2.945 124.331 121.223 0.272 0.000 2.381 334 L HA 0.608 4.954 4.340 0.010 0.000 0.268 334 L C -0.004 176.986 176.870 0.200 0.000 0.997 334 L CA -0.599 54.331 54.840 0.150 0.000 0.818 334 L CB 1.202 43.315 42.059 0.089 0.000 1.310 334 L HN 0.600 nan 8.230 nan 0.000 0.416 335 R N 3.476 124.040 120.500 0.107 0.000 2.255 335 R HA 0.589 4.935 4.340 0.010 0.000 0.326 335 R C -1.214 175.171 176.300 0.142 0.000 0.986 335 R CA -0.475 55.691 56.100 0.109 0.000 0.847 335 R CB 0.966 31.262 30.300 -0.006 0.000 1.111 335 R HN 0.614 nan 8.270 nan 0.000 0.452 336 I N 3.749 124.426 120.570 0.177 0.000 2.339 336 I HA 0.186 4.362 4.170 0.010 0.000 0.290 336 I C 0.310 176.521 176.117 0.158 0.000 0.994 336 I CA -0.654 60.745 61.300 0.165 0.000 1.191 336 I CB 2.055 40.156 38.000 0.169 0.000 1.343 336 I HN 0.429 nan 8.210 nan 0.000 0.458 337 T N 5.431 120.073 114.554 0.147 0.000 2.897 337 T HA 0.238 4.594 4.350 0.010 0.000 0.294 337 T C 0.182 174.945 174.700 0.105 0.000 1.004 337 T CA -0.384 61.805 62.100 0.148 0.000 1.106 337 T CB 1.509 70.469 68.868 0.154 0.000 0.949 337 T HN 0.210 nan 8.240 nan 0.000 0.520 338 V N 3.502 123.459 119.914 0.072 0.000 2.455 338 V HA 0.505 4.631 4.120 0.010 0.000 0.273 338 V C 1.001 177.117 176.094 0.036 0.000 1.045 338 V CA 0.008 62.334 62.300 0.043 0.000 0.976 338 V CB 0.665 32.489 31.823 0.000 0.000 0.993 338 V HN 1.079 nan 8.190 nan 0.000 0.475 339 G N 4.060 112.879 108.800 0.031 0.000 3.194 339 G HA2 0.547 4.513 3.960 0.010 0.000 0.160 339 G HA3 0.547 4.513 3.960 0.010 0.000 0.160 339 G C 0.258 175.144 174.900 -0.024 0.000 1.267 339 G CA 0.279 45.376 45.100 -0.006 0.000 0.962 339 G HN 0.701 nan 8.290 nan 0.000 0.612 340 T N -2.157 112.381 114.554 -0.026 0.000 2.788 340 T HA 0.323 4.679 4.350 0.010 0.000 0.280 340 T C 1.428 176.134 174.700 0.010 0.000 0.984 340 T CA -0.152 61.935 62.100 -0.022 0.000 0.972 340 T CB 1.652 70.503 68.868 -0.028 0.000 1.039 340 T HN 0.409 nan 8.240 nan 0.000 0.530 341 R N 1.043 121.543 120.500 -0.001 0.000 2.105 341 R HA -0.113 4.233 4.340 0.010 0.000 0.239 341 R C 2.214 178.524 176.300 0.015 0.000 1.135 341 R CA 1.965 58.062 56.100 -0.005 0.000 0.967 341 R CB -0.873 29.390 30.300 -0.062 0.000 0.861 341 R HN 0.829 nan 8.270 nan 0.000 0.442 342 E N 0.570 120.773 120.200 0.005 0.000 2.150 342 E HA -0.177 4.179 4.350 0.010 0.000 0.193 342 E C 1.621 178.232 176.600 0.019 0.000 0.985 342 E CA 1.313 57.718 56.400 0.009 0.000 0.814 342 E CB -0.340 29.360 29.700 -0.000 0.000 0.752 342 E HN 0.586 nan 8.360 nan 0.000 0.466 343 E N 1.036 121.248 120.200 0.020 0.000 2.107 343 E HA -0.032 4.323 4.350 0.010 0.000 0.191 343 E C 2.133 178.757 176.600 0.041 0.000 0.982 343 E CA 0.956 57.369 56.400 0.021 0.000 0.809 343 E CB 0.051 29.763 29.700 0.020 0.000 0.756 343 E HN 0.106 nan 8.360 nan 0.000 0.459 344 S N 0.898 116.641 115.700 0.071 0.000 2.383 344 S HA -0.168 4.308 4.470 0.010 0.000 0.227 344 S C 1.926 176.596 174.600 0.117 0.000 1.026 344 S CA 0.899 59.165 58.200 0.110 0.000 0.981 344 S CB -0.094 63.222 63.200 0.194 0.000 0.818 344 S HN 0.104 nan 8.310 nan 0.000 0.472 345 Q N 1.522 121.392 119.800 0.116 0.000 2.119 345 Q HA 0.077 4.423 4.340 0.010 0.000 0.201 345 Q C 2.120 178.154 176.000 0.056 0.000 0.972 345 Q CA 1.352 57.218 55.803 0.105 0.000 0.847 345 Q CB -0.166 28.620 28.738 0.080 0.000 0.903 345 Q HN 0.383 nan 8.270 nan 0.000 0.433 346 R N -0.954 119.565 120.500 0.033 0.000 2.096 346 R HA -0.078 4.268 4.340 0.010 0.000 0.235 346 R C 2.133 178.436 176.300 0.005 0.000 1.127 346 R CA 1.471 57.575 56.100 0.007 0.000 0.968 346 R CB -0.310 29.980 30.300 -0.015 0.000 0.861 346 R HN 0.175 nan 8.270 nan 0.000 0.440 347 V N 1.172 121.097 119.914 0.019 0.000 2.379 347 V HA -0.197 3.929 4.120 0.010 0.000 0.245 347 V C 2.269 178.387 176.094 0.039 0.000 1.044 347 V CA 1.496 63.811 62.300 0.025 0.000 1.036 347 V CB -0.345 31.505 31.823 0.044 0.000 0.664 347 V HN 0.219 nan 8.190 nan 0.000 0.453 348 I N 0.335 120.930 120.570 0.042 0.000 2.142 348 I HA -0.240 3.936 4.170 0.010 0.000 0.240 348 I C 2.329 178.465 176.117 0.032 0.000 1.078 348 I CA 1.794 63.114 61.300 0.034 0.000 1.343 348 I CB -0.503 37.515 38.000 0.029 0.000 1.046 348 I HN 0.293 nan 8.210 nan 0.000 0.405 349 D N 1.054 121.473 120.400 0.031 0.000 2.104 349 D HA -0.181 4.465 4.640 0.010 0.000 0.194 349 D C 2.230 178.539 176.300 0.015 0.000 0.994 349 D CA 1.663 55.676 54.000 0.022 0.000 0.830 349 D CB -0.339 40.471 40.800 0.018 0.000 0.959 349 D HN 0.365 nan 8.370 nan 0.000 0.452 350 A N 0.445 123.270 122.820 0.009 0.000 1.933 350 A HA -0.072 4.254 4.320 0.010 0.000 0.218 350 A C 1.476 179.068 177.584 0.012 0.000 1.175 350 A CA 0.698 52.734 52.037 -0.002 0.000 0.628 350 A CB -0.593 18.395 19.000 -0.019 0.000 0.814 350 A HN 0.171 nan 8.150 nan 0.000 0.444 351 L N 0.000 121.243 121.223 0.033 0.000 2.949 351 L HA 0.000 4.346 4.340 0.010 0.000 0.249 351 L CA 0.000 54.877 54.840 0.062 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