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 3mpg_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNYLFKNGRY MNEEGKIVAT DLLVQDGKIA KVAENITADN AEVIDVNGKL DATA SEQUENCE IAPGLVDVHV HLREPGGEHK ETIETGTLAA AKGGFTTICA MPNTRPVPDC DATA SEQUENCE REHMEDLQNR IKEKAHVNVL PYGAITVRQA GSEMTDFETL KELGAFAFTD DATA SEQUENCE DGVGVQDASM MLAAMKRAAK LNMAVVAHCE ENTLINKGCV HEGKFSEKHG DATA SEQUENCE LNGIPSVCES VHIARDILLA EAADCHYHVC HVSTKGSVRV IRDAKRAGIK DATA SEQUENCE VTAEVTPHHL VLCEDDIPSA DPNFKMNPPL RGKEDHEALI EGLLDGTIDM DATA SEQUENCE IATDHAPHTA EEKAQGIERA PFGITGFETA FPLLYTNLVK KGIITLEQLI DATA SEQUENCE QFLTEKPADT FGLEAGRLKE GRTADITIID LEQEEEIDPT TFLSKGKNTP DATA SEQUENCE FAGWKCQGWP VMTIVGGKIA WQKESA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.171 176.300 -0.215 0.000 1.140 1 M CA 0.000 55.174 55.300 -0.210 0.000 0.988 1 M CB 0.000 32.471 32.600 -0.215 0.000 1.302 2 N N 0.569 119.059 118.700 -0.350 0.000 3.507 2 N HA 0.434 5.176 4.740 0.003 0.000 0.212 2 N C -2.647 172.693 175.510 -0.282 0.000 1.340 2 N CA -0.123 52.787 53.050 -0.233 0.000 0.844 2 N CB 0.857 39.256 38.487 -0.148 0.000 1.647 2 N HN 0.713 nan 8.380 nan 0.000 0.694 3 Y N 1.569 121.816 120.300 -0.089 0.000 2.618 3 Y HA 0.797 5.349 4.550 0.003 0.000 0.326 3 Y C -0.300 175.504 175.900 -0.161 0.000 1.168 3 Y CA -1.088 56.899 58.100 -0.189 0.000 1.269 3 Y CB 1.235 39.512 38.460 -0.305 0.000 1.388 3 Y HN 0.366 nan 8.280 nan 0.000 0.528 4 L N 1.601 122.784 121.223 -0.067 0.000 2.847 4 L HA 0.384 4.725 4.340 0.003 0.000 0.243 4 L C -2.165 174.642 176.870 -0.104 0.000 0.978 4 L CA -0.425 54.402 54.840 -0.022 0.000 1.030 4 L CB -0.188 41.872 42.059 0.002 0.000 1.351 4 L HN 0.317 nan 8.230 nan 0.000 0.512 5 F N 3.875 123.811 119.950 -0.023 0.000 2.504 5 F HA 0.470 4.999 4.527 0.003 0.000 0.369 5 F C 0.968 176.741 175.800 -0.044 0.000 1.082 5 F CA 0.120 58.088 58.000 -0.052 0.000 1.216 5 F CB 0.420 39.376 39.000 -0.074 0.000 1.108 5 F HN 0.224 nan 8.300 nan 0.000 0.554 6 K N 1.899 122.361 120.400 0.105 0.000 2.208 6 K HA 0.298 4.620 4.320 0.003 0.000 0.247 6 K C -0.415 176.216 176.600 0.052 0.000 0.953 6 K CA -1.168 55.153 56.287 0.056 0.000 0.837 6 K CB 1.335 33.848 32.500 0.020 0.000 1.131 6 K HN 0.593 nan 8.250 nan 0.000 0.431 7 N N -0.056 118.665 118.700 0.036 0.000 2.556 7 N HA -0.178 4.564 4.740 0.003 0.000 0.288 7 N C -0.272 175.260 175.510 0.037 0.000 1.226 7 N CA 1.148 54.218 53.050 0.032 0.000 0.719 7 N CB -0.660 37.843 38.487 0.026 0.000 0.923 7 N HN 0.863 nan 8.380 nan 0.000 0.544 8 G N -0.093 108.728 108.800 0.036 0.000 2.949 8 G HA2 0.826 4.788 3.960 0.003 0.000 0.285 8 G HA3 0.826 4.788 3.960 0.003 0.000 0.285 8 G C -1.059 173.875 174.900 0.056 0.000 1.395 8 G CA -0.874 44.245 45.100 0.033 0.000 0.901 8 G HN 0.169 nan 8.290 nan 0.000 0.519 9 R N -0.494 120.043 120.500 0.061 0.000 2.599 9 R HA 0.505 4.847 4.340 0.003 0.000 0.295 9 R C -1.545 174.850 176.300 0.159 0.000 0.963 9 R CA -0.648 55.514 56.100 0.104 0.000 0.883 9 R CB 1.666 32.002 30.300 0.059 0.000 1.171 9 R HN 0.826 nan 8.270 nan 0.000 0.450 10 Y N -0.649 119.632 120.300 -0.031 0.000 2.625 10 Y HA 0.541 5.092 4.550 0.003 0.000 0.338 10 Y C -1.047 174.839 175.900 -0.025 0.000 1.123 10 Y CA -1.380 56.695 58.100 -0.042 0.000 1.046 10 Y CB 2.148 40.575 38.460 -0.055 0.000 1.299 10 Y HN 0.487 nan 8.280 nan 0.000 0.464 11 M N 5.127 124.470 119.600 -0.429 0.000 2.080 11 M HA 0.317 4.799 4.480 0.003 0.000 0.350 11 M C -1.149 174.713 176.300 -0.729 0.000 1.173 11 M CA -0.445 54.562 55.300 -0.488 0.000 1.052 11 M CB 0.273 32.755 32.600 -0.196 0.000 1.577 11 M HN 0.938 nan 8.290 nan 0.000 0.455 12 N N 3.490 121.731 118.700 -0.765 0.000 2.285 12 N HA 0.015 4.756 4.740 0.003 0.000 0.262 12 N C 0.041 175.442 175.510 -0.182 0.000 1.299 12 N CA -0.199 52.573 53.050 -0.463 0.000 0.930 12 N CB 0.207 38.529 38.487 -0.275 0.000 1.157 12 N HN 0.635 nan 8.380 nan 0.000 0.532 13 E N -1.240 118.919 120.200 -0.068 0.000 2.409 13 E HA -0.134 4.218 4.350 0.003 0.000 0.198 13 E C 0.399 176.966 176.600 -0.054 0.000 1.024 13 E CA 0.822 57.198 56.400 -0.040 0.000 0.861 13 E CB -0.104 29.592 29.700 -0.006 0.000 0.788 13 E HN 0.564 nan 8.360 nan 0.000 0.521 14 E N -0.355 119.805 120.200 -0.068 0.000 2.489 14 E HA 0.082 4.433 4.350 0.003 0.000 0.193 14 E C 0.715 177.270 176.600 -0.074 0.000 1.057 14 E CA 0.429 56.793 56.400 -0.060 0.000 0.866 14 E CB 0.712 30.382 29.700 -0.050 0.000 0.916 14 E HN 0.293 nan 8.360 nan 0.000 0.500 15 G N 1.250 109.991 108.800 -0.099 0.000 2.248 15 G HA2 -0.299 3.662 3.960 0.003 0.000 0.263 15 G HA3 -0.299 3.662 3.960 0.003 0.000 0.263 15 G C -0.268 174.573 174.900 -0.098 0.000 1.082 15 G CA 0.155 45.196 45.100 -0.099 0.000 0.863 15 G HN 0.159 nan 8.290 nan 0.000 0.495 16 K N -0.119 120.203 120.400 -0.130 0.000 2.468 16 K HA 0.520 4.842 4.320 0.003 0.000 0.252 16 K C 0.630 177.132 176.600 -0.164 0.000 0.932 16 K CA -1.125 55.095 56.287 -0.111 0.000 0.794 16 K CB 2.076 34.528 32.500 -0.081 0.000 1.241 16 K HN 0.422 nan 8.250 nan 0.000 0.428 17 I N 0.392 120.895 120.570 -0.111 0.000 2.421 17 I HA 0.299 4.471 4.170 0.003 0.000 0.291 17 I C -0.280 175.795 176.117 -0.070 0.000 1.089 17 I CA -0.510 60.725 61.300 -0.108 0.000 1.354 17 I CB 0.603 38.585 38.000 -0.031 0.000 1.413 17 I HN 0.177 nan 8.210 nan 0.000 0.513 18 V N 6.040 125.901 119.914 -0.089 0.000 2.735 18 V HA 0.795 4.916 4.120 0.003 0.000 0.310 18 V C 0.404 176.595 176.094 0.163 0.000 1.061 18 V CA -0.446 61.871 62.300 0.028 0.000 0.913 18 V CB 1.813 33.655 31.823 0.031 0.000 1.005 18 V HN 0.977 nan 8.190 nan 0.000 0.428 19 A N 4.838 127.734 122.820 0.126 0.000 2.450 19 A HA 0.732 5.053 4.320 0.003 0.000 0.255 19 A C 0.460 178.123 177.584 0.132 0.000 1.096 19 A CA 0.707 52.820 52.037 0.126 0.000 0.778 19 A CB -0.094 18.950 19.000 0.073 0.000 1.031 19 A HN 1.628 nan 8.150 nan 0.000 0.494 20 T N -0.470 114.141 114.554 0.095 0.000 2.648 20 T HA 0.602 4.954 4.350 0.003 0.000 0.304 20 T C -1.166 173.498 174.700 -0.060 0.000 1.312 20 T CA -0.843 61.251 62.100 -0.010 0.000 1.023 20 T CB 1.251 70.034 68.868 -0.141 0.000 1.612 20 T HN 0.474 nan 8.240 nan 0.000 0.487 21 D N -0.306 120.038 120.400 -0.092 0.000 2.467 21 D HA 0.696 5.337 4.640 0.003 0.000 0.245 21 D C -1.033 175.212 176.300 -0.091 0.000 1.038 21 D CA -0.521 53.450 54.000 -0.047 0.000 1.038 21 D CB 2.422 43.219 40.800 -0.006 0.000 1.278 21 D HN 0.618 nan 8.370 nan 0.000 0.564 22 L N 1.376 122.608 121.223 0.015 0.000 2.505 22 L HA 0.366 4.707 4.340 0.003 0.000 0.266 22 L C -1.911 175.060 176.870 0.168 0.000 0.954 22 L CA -0.751 54.103 54.840 0.022 0.000 0.852 22 L CB 1.946 43.965 42.059 -0.068 0.000 1.282 22 L HN 0.194 nan 8.230 nan 0.000 0.403 23 L N 5.420 126.700 121.223 0.096 0.000 2.322 23 L HA 0.723 5.064 4.340 0.003 0.000 0.279 23 L C -1.177 175.769 176.870 0.126 0.000 1.036 23 L CA -0.214 54.690 54.840 0.108 0.000 0.807 23 L CB 1.919 44.005 42.059 0.046 0.000 1.226 23 L HN 0.355 nan 8.230 nan 0.000 0.433 24 V N 4.794 124.799 119.914 0.151 0.000 2.409 24 V HA 0.472 4.593 4.120 0.003 0.000 0.290 24 V C -0.680 175.455 176.094 0.068 0.000 1.017 24 V CA -0.525 61.863 62.300 0.146 0.000 0.841 24 V CB 1.253 33.241 31.823 0.275 0.000 1.003 24 V HN 0.783 nan 8.190 nan 0.000 0.426 25 Q N 2.807 122.628 119.800 0.035 0.000 2.341 25 Q HA 0.460 4.801 4.340 0.003 0.000 0.268 25 Q C -0.985 175.014 176.000 -0.002 0.000 1.013 25 Q CA -0.760 55.042 55.803 -0.001 0.000 0.798 25 Q CB 1.747 30.482 28.738 -0.005 0.000 1.253 25 Q HN 0.767 nan 8.270 nan 0.000 0.457 26 D N 1.888 122.276 120.400 -0.020 0.000 2.705 26 D HA -0.157 4.484 4.640 0.003 0.000 0.240 26 D C 0.647 176.948 176.300 0.002 0.000 1.137 26 D CA 1.556 55.547 54.000 -0.016 0.000 0.677 26 D CB -1.366 39.425 40.800 -0.014 0.000 1.049 26 D HN 1.091 nan 8.370 nan 0.000 0.427 27 G N -0.125 108.685 108.800 0.016 0.000 2.321 27 G HA2 -0.362 3.599 3.960 0.003 0.000 0.287 27 G HA3 -0.362 3.599 3.960 0.003 0.000 0.287 27 G C 0.122 175.043 174.900 0.035 0.000 1.018 27 G CA 1.072 46.194 45.100 0.036 0.000 0.855 27 G HN 0.575 nan 8.290 nan 0.000 0.507 28 K N -0.944 119.478 120.400 0.036 0.000 2.525 28 K HA 0.422 4.743 4.320 0.003 0.000 0.254 28 K C 0.278 176.899 176.600 0.035 0.000 0.934 28 K CA -1.173 55.132 56.287 0.029 0.000 0.802 28 K CB 1.835 34.345 32.500 0.017 0.000 1.295 28 K HN 0.085 nan 8.250 nan 0.000 0.433 29 I N 3.428 124.015 120.570 0.028 0.000 2.849 29 I HA -0.153 4.019 4.170 0.003 0.000 0.288 29 I C 1.381 177.509 176.117 0.017 0.000 1.156 29 I CA 0.239 61.553 61.300 0.024 0.000 1.394 29 I CB 0.240 38.242 38.000 0.004 0.000 1.462 29 I HN 0.841 nan 8.210 nan 0.000 0.587 30 A N 6.017 128.852 122.820 0.024 0.000 1.854 30 A HA -0.048 4.274 4.320 0.003 0.000 0.214 30 A C 1.123 178.710 177.584 0.005 0.000 1.192 30 A CA 1.311 53.356 52.037 0.014 0.000 0.611 30 A CB 0.079 19.088 19.000 0.016 0.000 0.832 30 A HN 0.586 nan 8.150 nan 0.000 0.442 31 K N -1.602 118.800 120.400 0.003 0.000 2.523 31 K HA 0.571 4.892 4.320 0.003 0.000 0.257 31 K C -2.015 174.563 176.600 -0.036 0.000 0.932 31 K CA -0.294 55.986 56.287 -0.012 0.000 0.812 31 K CB 2.209 34.704 32.500 -0.008 0.000 1.326 31 K HN -0.008 nan 8.250 nan 0.000 0.433 32 V N 2.711 122.588 119.914 -0.062 0.000 2.443 32 V HA 0.974 5.095 4.120 0.003 0.000 0.293 32 V C -0.684 175.334 176.094 -0.126 0.000 1.021 32 V CA -0.049 62.168 62.300 -0.138 0.000 0.848 32 V CB 0.777 32.497 31.823 -0.172 0.000 0.998 32 V HN 0.978 nan 8.190 nan 0.000 0.424 33 A N 4.190 126.923 122.820 -0.144 0.000 2.415 33 A HA 0.646 4.968 4.320 0.003 0.000 0.294 33 A C -1.200 176.344 177.584 -0.067 0.000 1.019 33 A CA -0.787 51.201 52.037 -0.082 0.000 0.603 33 A CB 0.758 19.738 19.000 -0.034 0.000 1.382 33 A HN 0.626 nan 8.150 nan 0.000 0.483 34 E N 1.477 121.664 120.200 -0.022 0.000 2.301 34 E HA 0.395 4.746 4.350 0.003 0.000 0.275 34 E C -0.566 176.031 176.600 -0.004 0.000 1.030 34 E CA -0.583 55.814 56.400 -0.006 0.000 0.852 34 E CB 0.332 30.042 29.700 0.016 0.000 1.060 34 E HN 0.524 nan 8.360 nan 0.000 0.401 35 N N 2.055 120.755 118.700 -0.001 0.000 2.705 35 N HA -0.223 4.519 4.740 0.003 0.000 0.255 35 N C -0.719 174.790 175.510 -0.002 0.000 1.008 35 N CA 0.710 53.761 53.050 0.001 0.000 0.742 35 N CB -1.178 37.311 38.487 0.004 0.000 0.906 35 N HN 0.521 nan 8.380 nan 0.000 0.541 36 I N 1.108 121.675 120.570 -0.005 0.000 2.574 36 I HA -0.050 4.122 4.170 0.003 0.000 0.291 36 I C 0.737 176.853 176.117 -0.002 0.000 1.131 36 I CA 0.496 61.793 61.300 -0.005 0.000 1.352 36 I CB -0.077 37.920 38.000 -0.005 0.000 1.431 36 I HN -0.037 nan 8.210 nan 0.000 0.543 37 T N 6.560 121.112 114.554 -0.003 0.000 2.738 37 T HA 0.389 4.741 4.350 0.003 0.000 0.293 37 T C 0.415 175.111 174.700 -0.005 0.000 0.913 37 T CA -0.330 61.768 62.100 -0.004 0.000 1.103 37 T CB 0.414 69.280 68.868 -0.004 0.000 0.880 37 T HN 0.709 nan 8.240 nan 0.000 0.526 38 A N 3.811 126.627 122.820 -0.007 0.000 2.984 38 A HA 0.348 4.669 4.320 0.003 0.000 0.320 38 A C 0.678 178.254 177.584 -0.014 0.000 1.142 38 A CA -0.890 51.142 52.037 -0.010 0.000 0.772 38 A CB 0.397 19.393 19.000 -0.007 0.000 1.195 38 A HN 0.800 nan 8.150 nan 0.000 0.459 39 D N 1.661 122.052 120.400 -0.014 0.000 2.644 39 D HA -0.078 4.564 4.640 0.003 0.000 0.252 39 D C 0.057 176.344 176.300 -0.022 0.000 1.254 39 D CA 0.274 54.264 54.000 -0.017 0.000 0.884 39 D CB -0.155 40.636 40.800 -0.014 0.000 1.034 39 D HN 0.546 nan 8.370 nan 0.000 0.473 40 N N -0.682 118.002 118.700 -0.026 0.000 2.193 40 N HA 0.196 4.938 4.740 0.003 0.000 0.236 40 N C -0.623 174.859 175.510 -0.046 0.000 1.347 40 N CA -0.549 52.480 53.050 -0.034 0.000 0.812 40 N CB 0.549 39.017 38.487 -0.031 0.000 1.297 40 N HN 0.168 nan 8.380 nan 0.000 0.499 41 A N 0.442 123.237 122.820 -0.042 0.000 2.449 41 A HA 0.462 4.784 4.320 0.003 0.000 0.302 41 A C -0.612 176.949 177.584 -0.039 0.000 1.048 41 A CA -0.623 51.381 52.037 -0.055 0.000 0.708 41 A CB 1.834 20.809 19.000 -0.041 0.000 1.274 41 A HN 0.222 nan 8.150 nan 0.000 0.410 42 E N 1.523 121.700 120.200 -0.039 0.000 2.415 42 E HA 0.250 4.602 4.350 0.003 0.000 0.260 42 E C -0.431 176.174 176.600 0.009 0.000 1.016 42 E CA -0.068 56.334 56.400 0.003 0.000 0.924 42 E CB 0.679 30.406 29.700 0.045 0.000 0.961 42 E HN 0.575 nan 8.360 nan 0.000 0.459 43 V N 6.637 126.532 119.914 -0.031 0.000 2.583 43 V HA 0.259 4.381 4.120 0.003 0.000 0.287 43 V C -0.072 175.956 176.094 -0.111 0.000 1.051 43 V CA -0.052 62.208 62.300 -0.067 0.000 1.010 43 V CB 0.645 32.441 31.823 -0.044 0.000 0.988 43 V HN 0.645 nan 8.190 nan 0.000 0.478 44 I N 5.905 126.362 120.570 -0.188 0.000 2.623 44 I HA 0.287 4.458 4.170 0.003 0.000 0.275 44 I C -0.626 175.429 176.117 -0.103 0.000 1.108 44 I CA -0.530 60.642 61.300 -0.214 0.000 1.120 44 I CB 1.312 39.038 38.000 -0.458 0.000 1.249 44 I HN 0.553 nan 8.210 nan 0.000 0.500 45 D N 4.521 124.892 120.400 -0.048 0.000 2.401 45 D HA 0.049 4.691 4.640 0.003 0.000 0.254 45 D C 1.062 177.372 176.300 0.017 0.000 1.192 45 D CA 0.063 54.061 54.000 -0.003 0.000 0.885 45 D CB 1.686 42.482 40.800 -0.007 0.000 1.147 45 D HN 0.363 nan 8.370 nan 0.000 0.478 46 V N 0.826 120.771 119.914 0.051 0.000 3.633 46 V HA 0.122 4.244 4.120 0.003 0.000 0.283 46 V C 0.570 176.681 176.094 0.028 0.000 1.305 46 V CA -0.468 61.862 62.300 0.050 0.000 1.153 46 V CB -0.979 30.888 31.823 0.073 0.000 0.950 46 V HN 0.642 nan 8.190 nan 0.000 0.432 47 N N 1.772 120.486 118.700 0.023 0.000 2.707 47 N HA -0.242 4.500 4.740 0.003 0.000 0.253 47 N C 1.266 176.790 175.510 0.023 0.000 0.998 47 N CA 1.369 54.431 53.050 0.020 0.000 0.751 47 N CB -1.398 37.097 38.487 0.014 0.000 0.920 47 N HN 1.337 nan 8.380 nan 0.000 0.539 48 G N -1.276 107.540 108.800 0.027 0.000 2.184 48 G HA2 -0.373 3.588 3.960 0.003 0.000 0.264 48 G HA3 -0.373 3.588 3.960 0.003 0.000 0.264 48 G C 0.305 175.219 174.900 0.024 0.000 0.975 48 G CA 0.942 46.059 45.100 0.029 0.000 0.642 48 G HN 0.552 nan 8.290 nan 0.000 0.536 49 K N -0.141 120.269 120.400 0.016 0.000 2.187 49 K HA 0.407 4.728 4.320 0.003 0.000 0.247 49 K C 0.712 177.301 176.600 -0.018 0.000 1.019 49 K CA -0.711 55.576 56.287 0.001 0.000 0.893 49 K CB 0.537 33.036 32.500 -0.002 0.000 1.025 49 K HN 0.115 nan 8.250 nan 0.000 0.500 50 L N 3.671 124.865 121.223 -0.048 0.000 2.410 50 L HA 0.180 4.522 4.340 0.003 0.000 0.273 50 L C -0.589 176.216 176.870 -0.109 0.000 1.144 50 L CA 0.372 55.170 54.840 -0.070 0.000 0.863 50 L CB -0.065 41.928 42.059 -0.111 0.000 1.140 50 L HN 0.499 nan 8.230 nan 0.000 0.463 51 I N 5.669 126.187 120.570 -0.086 0.000 2.330 51 I HA 0.525 4.697 4.170 0.003 0.000 0.289 51 I C 0.054 176.105 176.117 -0.111 0.000 1.001 51 I CA -0.275 60.935 61.300 -0.150 0.000 1.193 51 I CB 1.530 39.431 38.000 -0.165 0.000 1.345 51 I HN 0.737 nan 8.210 nan 0.000 0.461 52 A N 8.624 131.343 122.820 -0.168 0.000 2.566 52 A HA 0.883 5.205 4.320 0.003 0.000 0.292 52 A C -2.853 174.643 177.584 -0.147 0.000 1.112 52 A CA -1.534 50.427 52.037 -0.128 0.000 0.707 52 A CB 1.842 20.752 19.000 -0.150 0.000 1.302 52 A HN 0.401 nan 8.150 nan 0.000 0.409 53 P HA 0.247 nan 4.420 nan 0.000 0.272 53 P C 0.492 177.721 177.300 -0.119 0.000 1.223 53 P CA 0.375 63.420 63.100 -0.091 0.000 0.784 53 P CB 0.513 32.184 31.700 -0.048 0.000 0.923 54 G N 2.806 111.544 108.800 -0.104 0.000 2.321 54 G HA2 0.127 4.088 3.960 0.003 0.000 0.237 54 G HA3 0.127 4.088 3.960 0.003 0.000 0.237 54 G C 0.284 175.108 174.900 -0.127 0.000 1.282 54 G CA -0.465 44.565 45.100 -0.118 0.000 0.886 54 G HN 0.437 nan 8.290 nan 0.000 0.528 55 L N 1.293 122.375 121.223 -0.234 0.000 2.456 55 L HA 0.157 4.498 4.340 0.003 0.000 0.272 55 L C 0.204 177.058 176.870 -0.027 0.000 1.189 55 L CA -0.392 54.274 54.840 -0.290 0.000 0.846 55 L CB 0.922 42.445 42.059 -0.893 0.000 1.111 55 L HN 0.142 nan 8.230 nan 0.000 0.475 56 V N 1.845 121.813 119.914 0.089 0.000 2.313 56 V HA 0.171 4.293 4.120 0.003 0.000 0.278 56 V C -0.542 175.735 176.094 0.303 0.000 1.017 56 V CA -0.463 61.945 62.300 0.180 0.000 0.823 56 V CB 1.412 33.301 31.823 0.110 0.000 1.010 56 V HN 0.631 nan 8.190 nan 0.000 0.443 57 D N 3.373 123.986 120.400 0.355 0.000 2.373 57 D HA 0.382 5.024 4.640 0.003 0.000 0.227 57 D C 0.535 176.879 176.300 0.072 0.000 1.091 57 D CA -0.236 53.914 54.000 0.250 0.000 0.840 57 D CB 1.828 42.637 40.800 0.014 0.000 1.060 57 D HN 0.286 nan 8.370 nan 0.000 0.502 58 V N 3.651 123.622 119.914 0.096 0.000 3.577 58 V HA 0.109 4.230 4.120 0.003 0.000 0.294 58 V C 0.239 176.416 176.094 0.139 0.000 1.317 58 V CA 0.063 62.368 62.300 0.008 0.000 1.169 58 V CB -1.118 30.737 31.823 0.054 0.000 1.011 58 V HN 0.633 nan 8.190 nan 0.000 0.426 59 H N -0.473 118.581 119.070 -0.027 0.000 3.198 59 H HA 0.597 5.154 4.556 0.002 0.000 0.317 59 H C -1.671 173.516 175.328 -0.236 0.000 1.178 59 H CA -0.387 55.579 56.048 -0.136 0.000 1.609 59 H CB 1.301 31.016 29.762 -0.079 0.000 1.819 59 H HN 0.082 nan 8.280 nan 0.000 0.533 60 V N 3.620 123.492 119.914 -0.070 0.000 3.040 60 V HA 0.314 4.435 4.120 0.003 0.000 0.312 60 V C -0.629 175.274 176.094 -0.320 0.000 1.115 60 V CA -0.896 61.282 62.300 -0.203 0.000 0.998 60 V CB 2.314 34.106 31.823 -0.051 0.000 1.042 60 V HN 0.735 nan 8.190 nan 0.000 0.433 61 H N 3.544 122.592 119.070 -0.036 0.000 2.866 61 H HA 0.427 4.984 4.556 0.003 0.000 0.287 61 H C 0.267 175.585 175.328 -0.018 0.000 1.106 61 H CA -0.336 55.682 56.048 -0.049 0.000 1.396 61 H CB 1.502 31.189 29.762 -0.124 0.000 1.469 61 H HN 0.459 nan 8.280 nan 0.000 0.500 62 L N 1.555 122.843 121.223 0.108 0.000 2.492 62 L HA -0.049 4.293 4.340 0.003 0.000 0.223 62 L C 1.162 178.050 176.870 0.030 0.000 1.132 62 L CA 0.217 55.105 54.840 0.080 0.000 0.850 62 L CB 0.042 42.135 42.059 0.056 0.000 0.966 62 L HN 0.441 nan 8.230 nan 0.000 0.454 63 R N -0.898 119.609 120.500 0.012 0.000 4.037 63 R HA -0.248 4.094 4.340 0.003 0.000 0.418 63 R C 0.631 176.922 176.300 -0.014 0.000 0.701 63 R CA 1.674 57.751 56.100 -0.037 0.000 1.660 63 R CB -1.409 28.829 30.300 -0.104 0.000 2.238 63 R HN 0.531 nan 8.270 nan 0.000 0.429 64 E N 3.366 123.567 120.200 0.001 0.000 2.227 64 E HA 0.312 4.664 4.350 0.003 0.000 0.282 64 E C -2.078 174.527 176.600 0.008 0.000 1.015 64 E CA -1.873 54.532 56.400 0.007 0.000 0.823 64 E CB 1.442 31.148 29.700 0.009 0.000 1.081 64 E HN 0.017 nan 8.360 nan 0.000 0.396 65 P HA 0.314 nan 4.420 nan 0.000 0.281 65 P C 0.201 177.500 177.300 -0.002 0.000 1.249 65 P CA 0.166 63.264 63.100 -0.004 0.000 0.810 65 P CB 1.854 33.539 31.700 -0.024 0.000 1.008 66 G N 1.243 110.050 108.800 0.012 0.000 2.650 66 G HA2 -0.040 3.922 3.960 0.003 0.000 0.193 66 G HA3 -0.040 3.922 3.960 0.003 0.000 0.193 66 G C 0.217 175.161 174.900 0.073 0.000 2.403 66 G CA -0.011 45.104 45.100 0.025 0.000 1.493 66 G HN 0.799 nan 8.290 nan 0.000 0.459 67 G N 0.751 109.599 108.800 0.079 0.000 4.487 67 G HA2 0.553 4.515 3.960 0.003 0.000 0.339 67 G HA3 0.553 4.515 3.960 0.003 0.000 0.339 67 G C 0.357 175.311 174.900 0.090 0.000 1.482 67 G CA 0.381 45.594 45.100 0.189 0.000 1.069 67 G HN 0.348 nan 8.290 nan 0.000 0.515 68 E N 0.591 120.882 120.200 0.151 0.000 2.463 68 E HA -0.135 4.217 4.350 0.003 0.000 0.201 68 E C 2.117 178.772 176.600 0.092 0.000 1.045 68 E CA 0.985 57.434 56.400 0.082 0.000 0.872 68 E CB -0.047 29.697 29.700 0.074 0.000 0.797 68 E HN 0.768 nan 8.360 nan 0.000 0.538 69 H N -0.048 119.023 119.070 0.002 0.000 2.448 69 H HA 0.172 4.729 4.556 0.003 0.000 0.292 69 H C 1.313 176.644 175.328 0.004 0.000 1.035 69 H CA 0.860 56.912 56.048 0.006 0.000 1.349 69 H CB -0.115 29.651 29.762 0.007 0.000 1.425 69 H HN 0.061 nan 8.280 nan 0.000 0.539 70 K N 0.308 120.317 120.400 -0.652 0.000 2.057 70 K HA -0.040 4.282 4.320 0.003 0.000 0.206 70 K C 0.503 176.985 176.600 -0.197 0.000 1.050 70 K CA 1.339 57.361 56.287 -0.441 0.000 0.935 70 K CB 0.344 32.540 32.500 -0.507 0.000 0.715 70 K HN 0.254 nan 8.250 nan 0.000 0.439 71 E N -1.309 118.807 120.200 -0.139 0.000 2.432 71 E HA 0.245 4.597 4.350 0.003 0.000 0.279 71 E C -1.696 174.893 176.600 -0.018 0.000 1.099 71 E CA -0.517 55.859 56.400 -0.041 0.000 0.859 71 E CB 1.803 31.498 29.700 -0.009 0.000 1.402 71 E HN -0.097 nan 8.360 nan 0.000 0.451 72 T N 1.351 115.908 114.554 0.004 0.000 2.883 72 T HA 0.415 4.767 4.350 0.003 0.000 0.296 72 T C 0.998 175.692 174.700 -0.009 0.000 1.117 72 T CA -0.607 61.494 62.100 0.001 0.000 1.006 72 T CB 0.864 69.734 68.868 0.004 0.000 1.191 72 T HN 0.516 nan 8.240 nan 0.000 0.508 73 I N 0.931 121.494 120.570 -0.012 0.000 2.286 73 I HA -0.167 4.004 4.170 0.003 0.000 0.248 73 I C 2.583 178.649 176.117 -0.084 0.000 1.115 73 I CA 1.572 62.856 61.300 -0.026 0.000 1.392 73 I CB -0.141 37.854 38.000 -0.009 0.000 1.065 73 I HN 0.797 nan 8.210 nan 0.000 0.418 74 E N -0.093 120.047 120.200 -0.100 0.000 2.122 74 E HA -0.171 4.181 4.350 0.003 0.000 0.190 74 E C 2.102 178.481 176.600 -0.367 0.000 0.977 74 E CA 1.453 57.697 56.400 -0.260 0.000 0.820 74 E CB -0.419 29.229 29.700 -0.086 0.000 0.770 74 E HN 0.229 nan 8.360 nan 0.000 0.462 75 T N -0.048 114.410 114.554 -0.159 0.000 2.770 75 T HA 0.005 4.356 4.350 0.003 0.000 0.263 75 T C 1.904 176.549 174.700 -0.092 0.000 1.039 75 T CA 1.495 63.532 62.100 -0.104 0.000 1.142 75 T CB -0.601 68.258 68.868 -0.015 0.000 0.868 75 T HN 0.359 nan 8.240 nan 0.000 0.435 76 G N -0.073 108.701 108.800 -0.043 0.000 2.432 76 G HA2 -0.131 3.831 3.960 0.003 0.000 0.219 76 G HA3 -0.131 3.831 3.960 0.003 0.000 0.219 76 G C 1.689 176.519 174.900 -0.116 0.000 1.135 76 G CA 1.401 46.519 45.100 0.030 0.000 0.767 76 G HN 0.517 nan 8.290 nan 0.000 0.550 77 T N 0.630 115.058 114.554 -0.209 0.000 2.985 77 T HA 0.006 4.357 4.350 0.003 0.000 0.266 77 T C 2.163 176.660 174.700 -0.339 0.000 1.076 77 T CA 0.630 62.551 62.100 -0.299 0.000 1.135 77 T CB -0.038 68.689 68.868 -0.235 0.000 0.890 77 T HN 0.124 nan 8.240 nan 0.000 0.480 78 L N 1.588 122.604 121.223 -0.345 0.000 2.044 78 L HA 0.222 4.563 4.340 0.003 0.000 0.205 78 L C 2.611 179.325 176.870 -0.260 0.000 1.075 78 L CA 1.685 56.398 54.840 -0.212 0.000 0.747 78 L CB -1.074 40.902 42.059 -0.138 0.000 0.903 78 L HN 0.194 nan 8.230 nan 0.000 0.435 79 A N -0.436 122.226 122.820 -0.264 0.000 1.908 79 A HA -0.152 4.169 4.320 0.003 0.000 0.218 79 A C 2.459 179.746 177.584 -0.495 0.000 1.181 79 A CA 1.910 53.768 52.037 -0.298 0.000 0.627 79 A CB -1.213 17.731 19.000 -0.094 0.000 0.818 79 A HN 0.557 nan 8.150 nan 0.000 0.445 80 A N -0.091 122.235 122.820 -0.823 0.000 1.917 80 A HA 0.062 4.383 4.320 0.003 0.000 0.219 80 A C 2.504 179.780 177.584 -0.513 0.000 1.182 80 A CA 2.391 53.640 52.037 -1.313 0.000 0.633 80 A CB -1.050 16.945 19.000 -1.676 0.000 0.819 80 A HN 1.149 nan 8.150 nan 0.000 0.448 81 A N -0.542 122.045 122.820 -0.388 0.000 1.969 81 A HA -0.135 4.187 4.320 0.003 0.000 0.218 81 A C 2.113 179.480 177.584 -0.362 0.000 1.169 81 A CA 1.874 53.784 52.037 -0.213 0.000 0.635 81 A CB -0.415 18.554 19.000 -0.050 0.000 0.810 81 A HN 0.571 nan 8.150 nan 0.000 0.445 82 K N -0.476 119.482 120.400 -0.737 0.000 2.148 82 K HA -0.089 4.232 4.320 0.003 0.000 0.204 82 K C 1.686 177.836 176.600 -0.750 0.000 1.050 82 K CA 1.227 56.664 56.287 -1.417 0.000 0.942 82 K CB -0.374 31.285 32.500 -1.402 0.000 0.724 82 K HN 0.400 nan 8.250 nan 0.000 0.446 83 G N -0.800 107.781 108.800 -0.365 0.000 2.920 83 G HA2 0.113 4.075 3.960 0.003 0.000 0.208 83 G HA3 0.113 4.075 3.960 0.003 0.000 0.208 83 G C 0.826 175.606 174.900 -0.199 0.000 1.159 83 G CA 0.424 45.457 45.100 -0.111 0.000 0.784 83 G HN 0.510 nan 8.290 nan 0.000 0.535 84 G N -0.989 107.670 108.800 -0.234 0.000 2.179 84 G HA2 -0.233 3.729 3.960 0.003 0.000 0.220 84 G HA3 -0.233 3.729 3.960 0.003 0.000 0.220 84 G C 0.181 174.872 174.900 -0.349 0.000 0.990 84 G CA -0.250 44.660 45.100 -0.316 0.000 0.646 84 G HN 0.268 nan 8.290 nan 0.000 0.517 85 F N 1.678 121.495 119.950 -0.223 0.000 2.443 85 F HA 0.491 5.019 4.527 0.002 0.000 0.353 85 F C 1.799 177.489 175.800 -0.183 0.000 1.101 85 F CA 0.783 58.664 58.000 -0.199 0.000 1.226 85 F CB 1.467 40.304 39.000 -0.272 0.000 1.140 85 F HN 0.091 nan 8.300 nan 0.000 0.557 86 T N -2.945 111.623 114.554 0.023 0.000 2.975 86 T HA 0.207 4.559 4.350 0.003 0.000 0.257 86 T C 0.309 175.005 174.700 -0.008 0.000 1.003 86 T CA 0.001 62.096 62.100 -0.008 0.000 0.932 86 T CB 0.048 68.902 68.868 -0.023 0.000 1.087 86 T HN 0.461 nan 8.240 nan 0.000 0.512 87 T N 3.018 117.580 114.554 0.015 0.000 3.143 87 T HA 0.636 4.988 4.350 0.003 0.000 0.312 87 T C -0.582 174.102 174.700 -0.026 0.000 0.986 87 T CA -0.844 61.240 62.100 -0.027 0.000 1.024 87 T CB 1.452 70.299 68.868 -0.035 0.000 1.030 87 T HN 0.517 nan 8.240 nan 0.000 0.448 88 I N -1.423 119.090 120.570 -0.094 0.000 3.067 88 I HA 0.921 5.093 4.170 0.003 0.000 0.312 88 I C -1.031 174.970 176.117 -0.193 0.000 1.073 88 I CA -1.138 60.100 61.300 -0.104 0.000 1.016 88 I CB 2.163 40.110 38.000 -0.088 0.000 1.227 88 I HN 0.512 nan 8.210 nan 0.000 0.456 89 C N 3.271 122.466 119.300 -0.174 0.000 2.455 89 C HA 0.754 5.216 4.460 0.003 0.000 0.321 89 C C 0.632 175.637 174.990 0.025 0.000 1.102 89 C CA -0.606 58.285 59.018 -0.211 0.000 1.413 89 C CB 0.082 27.530 27.740 -0.486 0.000 1.952 89 C HN 0.886 nan 8.230 nan 0.000 0.428 90 A N 5.337 128.174 122.820 0.028 0.000 2.425 90 A HA 0.638 4.959 4.320 0.003 0.000 0.249 90 A C 0.332 177.955 177.584 0.065 0.000 1.084 90 A CA 0.015 52.070 52.037 0.030 0.000 0.781 90 A CB 0.267 19.284 19.000 0.029 0.000 1.019 90 A HN 0.797 nan 8.150 nan 0.000 0.490 91 M N 3.159 122.700 119.600 -0.098 0.000 2.228 91 M HA 0.221 4.702 4.480 0.003 0.000 0.326 91 M C -1.373 174.940 176.300 0.021 0.000 1.122 91 M CA -2.070 53.126 55.300 -0.174 0.000 1.161 91 M CB 0.489 32.966 32.600 -0.206 0.000 1.437 91 M HN 0.513 nan 8.290 nan 0.000 0.465 92 P HA -0.001 nan 4.420 nan 0.000 0.249 92 P C 0.029 177.364 177.300 0.060 0.000 1.229 92 P CA 0.491 63.631 63.100 0.066 0.000 0.788 92 P CB -0.323 31.428 31.700 0.085 0.000 1.072 93 N N 1.012 119.746 118.700 0.057 0.000 2.906 93 N HA -0.000 4.742 4.740 0.003 0.000 0.282 93 N C -0.277 175.241 175.510 0.014 0.000 1.293 93 N CA 0.161 53.228 53.050 0.029 0.000 1.059 93 N CB -0.937 37.546 38.487 -0.006 0.000 1.388 93 N HN 0.063 nan 8.380 nan 0.000 0.533 94 T N -2.637 111.934 114.554 0.028 0.000 2.918 94 T HA 0.446 4.798 4.350 0.003 0.000 0.286 94 T C -0.261 174.444 174.700 0.009 0.000 1.026 94 T CA -1.083 61.025 62.100 0.013 0.000 1.031 94 T CB 2.365 71.244 68.868 0.017 0.000 1.046 94 T HN 0.245 nan 8.240 nan 0.000 0.479 95 R N 2.451 122.949 120.500 -0.002 0.000 2.288 95 R HA 0.430 4.771 4.340 0.003 0.000 0.326 95 R C -2.542 173.731 176.300 -0.045 0.000 0.959 95 R CA -2.247 53.846 56.100 -0.012 0.000 0.834 95 R CB 1.152 31.455 30.300 0.005 0.000 1.157 95 R HN 0.539 nan 8.270 nan 0.000 0.470 96 P HA 0.021 nan 4.420 nan 0.000 0.272 96 P C -0.505 176.748 177.300 -0.078 0.000 1.223 96 P CA -0.262 62.740 63.100 -0.164 0.000 0.784 96 P CB 1.201 32.588 31.700 -0.521 0.000 0.923 97 V N 4.223 124.164 119.914 0.046 0.000 2.546 97 V HA 0.155 4.277 4.120 0.003 0.000 0.284 97 V C -1.862 174.363 176.094 0.218 0.000 1.050 97 V CA -1.652 60.716 62.300 0.114 0.000 0.981 97 V CB 0.776 32.673 31.823 0.122 0.000 0.990 97 V HN 0.500 nan 8.190 nan 0.000 0.474 98 P HA 0.117 nan 4.420 nan 0.000 0.235 98 P C -0.268 177.133 177.300 0.169 0.000 1.765 98 P CA 0.095 63.304 63.100 0.182 0.000 1.034 98 P CB -0.272 31.497 31.700 0.117 0.000 1.984 99 D N -0.999 119.511 120.400 0.184 0.000 2.398 99 D HA 0.039 4.680 4.640 0.003 0.000 0.210 99 D C 0.448 176.782 176.300 0.057 0.000 1.094 99 D CA -0.178 53.899 54.000 0.128 0.000 0.839 99 D CB -0.392 40.483 40.800 0.125 0.000 0.963 99 D HN 0.250 nan 8.370 nan 0.000 0.506 100 C N -2.763 116.533 119.300 -0.007 0.000 3.311 100 C HA 0.586 5.047 4.460 0.003 0.000 0.366 100 C C 1.448 176.430 174.990 -0.013 0.000 1.694 100 C CA -1.026 57.958 59.018 -0.057 0.000 1.244 100 C CB 1.658 29.272 27.740 -0.210 0.000 2.038 100 C HN 0.073 nan 8.230 nan 0.000 0.436 101 R N 0.981 121.470 120.500 -0.018 0.000 2.055 101 R HA -0.072 4.270 4.340 0.003 0.000 0.228 101 R C 2.391 178.711 176.300 0.034 0.000 1.143 101 R CA 2.231 58.342 56.100 0.018 0.000 0.945 101 R CB -0.346 29.963 30.300 0.016 0.000 0.841 101 R HN 0.928 nan 8.270 nan 0.000 0.429 102 E N 0.253 120.463 120.200 0.016 0.000 2.097 102 E HA -0.273 4.079 4.350 0.003 0.000 0.196 102 E C 1.708 178.421 176.600 0.188 0.000 1.000 102 E CA 1.795 58.244 56.400 0.081 0.000 0.804 102 E CB -0.894 28.854 29.700 0.080 0.000 0.740 102 E HN 0.680 nan 8.360 nan 0.000 0.454 103 H N -0.301 118.791 119.070 0.037 0.000 2.363 103 H HA 0.013 4.570 4.556 0.002 0.000 0.301 103 H C 2.219 177.568 175.328 0.035 0.000 1.074 103 H CA 1.272 57.342 56.048 0.037 0.000 1.354 103 H CB -0.031 29.756 29.762 0.043 0.000 1.397 103 H HN 0.126 nan 8.280 nan 0.000 0.516 104 M N 1.362 121.061 119.600 0.165 0.000 2.296 104 M HA -0.118 4.364 4.480 0.003 0.000 0.265 104 M C 1.604 177.947 176.300 0.071 0.000 1.064 104 M CA 1.511 56.870 55.300 0.097 0.000 1.109 104 M CB 0.067 32.712 32.600 0.074 0.000 1.396 104 M HN 0.180 nan 8.290 nan 0.000 0.430 105 E N -0.749 119.496 120.200 0.074 0.000 2.076 105 E HA -0.181 4.171 4.350 0.003 0.000 0.190 105 E C 1.572 178.203 176.600 0.051 0.000 0.979 105 E CA 1.314 57.747 56.400 0.055 0.000 0.807 105 E CB -0.277 29.454 29.700 0.052 0.000 0.761 105 E HN 0.587 nan 8.360 nan 0.000 0.454 106 D N 0.985 121.423 120.400 0.065 0.000 2.218 106 D HA -0.133 4.509 4.640 0.003 0.000 0.204 106 D C 1.865 178.186 176.300 0.034 0.000 0.976 106 D CA 0.596 54.625 54.000 0.047 0.000 0.853 106 D CB 0.061 40.890 40.800 0.049 0.000 0.939 106 D HN 0.090 nan 8.370 nan 0.000 0.481 107 L N -0.368 120.879 121.223 0.040 0.000 2.127 107 L HA -0.062 4.280 4.340 0.003 0.000 0.203 107 L C 2.145 179.029 176.870 0.024 0.000 1.080 107 L CA 0.880 55.737 54.840 0.029 0.000 0.768 107 L CB -0.206 41.875 42.059 0.036 0.000 0.924 107 L HN 0.019 nan 8.230 nan 0.000 0.444 108 Q N 0.282 120.098 119.800 0.026 0.000 2.364 108 Q HA -0.173 4.168 4.340 0.003 0.000 0.209 108 Q C 1.586 177.597 176.000 0.017 0.000 0.977 108 Q CA 1.680 57.493 55.803 0.018 0.000 0.885 108 Q CB -0.103 28.646 28.738 0.019 0.000 0.941 108 Q HN 0.600 nan 8.270 nan 0.000 0.464 109 N N -1.068 117.645 118.700 0.022 0.000 2.197 109 N HA -0.036 4.706 4.740 0.003 0.000 0.184 109 N C 1.525 177.047 175.510 0.020 0.000 1.030 109 N CA 0.590 53.652 53.050 0.021 0.000 0.851 109 N CB -0.003 38.498 38.487 0.023 0.000 1.003 109 N HN 0.103 nan 8.380 nan 0.000 0.430 110 R N 0.991 121.503 120.500 0.020 0.000 2.133 110 R HA -0.118 4.224 4.340 0.003 0.000 0.247 110 R C 2.103 178.415 176.300 0.021 0.000 1.151 110 R CA 1.098 57.210 56.100 0.020 0.000 0.971 110 R CB -0.405 29.905 30.300 0.017 0.000 0.866 110 R HN 0.321 nan 8.270 nan 0.000 0.447 111 I N 0.953 121.532 120.570 0.016 0.000 2.110 111 I HA -0.247 3.925 4.170 0.003 0.000 0.236 111 I C 1.620 177.748 176.117 0.019 0.000 1.068 111 I CA 1.174 62.482 61.300 0.013 0.000 1.333 111 I CB -0.258 37.744 38.000 0.002 0.000 1.054 111 I HN 0.022 nan 8.210 nan 0.000 0.402 112 K N 0.859 121.268 120.400 0.016 0.000 2.574 112 K HA -0.136 4.186 4.320 0.003 0.000 0.193 112 K C 1.420 178.033 176.600 0.022 0.000 1.035 112 K CA 0.805 57.102 56.287 0.016 0.000 0.982 112 K CB -0.298 32.209 32.500 0.012 0.000 0.795 112 K HN 0.546 nan 8.250 nan 0.000 0.491 113 E N 1.483 121.699 120.200 0.027 0.000 2.182 113 E HA -0.011 4.340 4.350 0.003 0.000 0.195 113 E C -0.116 176.512 176.600 0.047 0.000 0.933 113 E CA 0.157 56.576 56.400 0.031 0.000 0.940 113 E CB 0.502 30.219 29.700 0.028 0.000 0.945 113 E HN 0.167 nan 8.360 nan 0.000 0.477 114 K N 0.463 120.898 120.400 0.058 0.000 2.877 114 K HA 0.638 4.959 4.320 0.003 0.000 0.176 114 K C -1.220 175.442 176.600 0.102 0.000 1.075 114 K CA -0.511 55.832 56.287 0.094 0.000 0.939 114 K CB 1.667 34.212 32.500 0.075 0.000 1.237 114 K HN 0.083 nan 8.250 nan 0.000 0.607 115 A N 1.938 124.841 122.820 0.139 0.000 2.530 115 A HA 0.296 4.618 4.320 0.003 0.000 0.279 115 A C -0.432 177.269 177.584 0.193 0.000 1.109 115 A CA -0.824 51.272 52.037 0.099 0.000 0.763 115 A CB 0.052 19.069 19.000 0.029 0.000 1.257 115 A HN 0.693 nan 8.150 nan 0.000 0.424 116 H N 1.004 120.061 119.070 -0.021 0.000 2.562 116 H HA 0.237 4.794 4.556 0.003 0.000 0.272 116 H C 0.230 175.541 175.328 -0.028 0.000 1.019 116 H CA 0.759 56.798 56.048 -0.014 0.000 1.160 116 H CB 0.320 30.080 29.762 -0.003 0.000 1.334 116 H HN 0.327 nan 8.280 nan 0.000 0.611 117 V N 0.892 120.843 119.914 0.062 0.000 3.242 117 V HA 0.038 4.159 4.120 0.003 0.000 0.298 117 V C -1.142 174.938 176.094 -0.022 0.000 1.352 117 V CA -1.229 61.072 62.300 0.001 0.000 1.052 117 V CB 2.322 34.113 31.823 -0.054 0.000 1.101 117 V HN 0.285 nan 8.190 nan 0.000 0.446 118 N N 1.922 120.604 118.700 -0.029 0.000 2.359 118 N HA 0.160 4.902 4.740 0.003 0.000 0.261 118 N C -0.694 174.773 175.510 -0.071 0.000 1.267 118 N CA 0.353 53.377 53.050 -0.042 0.000 0.864 118 N CB 1.107 39.568 38.487 -0.043 0.000 1.063 118 N HN 0.424 nan 8.380 nan 0.000 0.474 119 V N 4.488 124.360 119.914 -0.071 0.000 2.380 119 V HA 0.216 4.337 4.120 0.003 0.000 0.272 119 V C 0.198 176.226 176.094 -0.110 0.000 1.011 119 V CA -0.592 61.655 62.300 -0.089 0.000 0.826 119 V CB 0.899 32.689 31.823 -0.056 0.000 1.040 119 V HN 0.429 nan 8.190 nan 0.000 0.441 120 L N 7.536 128.642 121.223 -0.195 0.000 2.315 120 L HA 0.366 4.708 4.340 0.003 0.000 0.283 120 L C -1.970 174.774 176.870 -0.211 0.000 1.089 120 L CA -1.373 53.328 54.840 -0.233 0.000 0.833 120 L CB 1.023 42.813 42.059 -0.449 0.000 1.170 120 L HN 0.344 nan 8.230 nan 0.000 0.442 121 P HA 0.068 nan 4.420 nan 0.000 0.281 121 P C -1.136 176.136 177.300 -0.047 0.000 1.252 121 P CA -0.269 62.807 63.100 -0.039 0.000 0.778 121 P CB 0.634 32.324 31.700 -0.017 0.000 0.895 122 Y N 1.552 121.804 120.300 -0.080 0.000 2.319 122 Y HA 0.379 4.930 4.550 0.001 0.000 0.328 122 Y C 1.666 177.493 175.900 -0.122 0.000 1.133 122 Y CA 0.788 58.831 58.100 -0.095 0.000 1.265 122 Y CB 0.678 39.084 38.460 -0.089 0.000 1.218 122 Y HN 0.437 nan 8.280 nan 0.000 0.508 123 G N 1.945 110.670 108.800 -0.124 0.000 2.395 123 G HA2 0.533 4.495 3.960 0.003 0.000 0.283 123 G HA3 0.533 4.495 3.960 0.003 0.000 0.283 123 G C -0.653 174.292 174.900 0.075 0.000 1.178 123 G CA -0.495 44.547 45.100 -0.098 0.000 0.837 123 G HN 0.865 nan 8.290 nan 0.000 0.518 124 A N 1.416 124.327 122.820 0.152 0.000 2.313 124 A HA 0.563 4.884 4.320 0.003 0.000 0.261 124 A C 1.160 178.889 177.584 0.242 0.000 1.090 124 A CA -0.549 51.594 52.037 0.178 0.000 0.807 124 A CB 0.540 19.634 19.000 0.157 0.000 1.055 124 A HN 0.630 nan 8.150 nan 0.000 0.492 125 I N -0.399 120.314 120.570 0.238 0.000 2.628 125 I HA 0.025 4.197 4.170 0.003 0.000 0.255 125 I C 1.069 177.371 176.117 0.309 0.000 1.119 125 I CA 1.374 62.870 61.300 0.327 0.000 1.448 125 I CB 0.035 38.203 38.000 0.279 0.000 1.133 125 I HN 0.794 nan 8.210 nan 0.000 0.438 126 T N -1.310 113.363 114.554 0.198 0.000 2.907 126 T HA 0.533 4.885 4.350 0.003 0.000 0.292 126 T C -0.349 174.426 174.700 0.126 0.000 1.043 126 T CA -0.667 61.519 62.100 0.143 0.000 1.003 126 T CB 2.216 71.145 68.868 0.102 0.000 1.084 126 T HN -0.201 nan 8.240 nan 0.000 0.483 127 V N 4.631 124.606 119.914 0.101 0.000 2.599 127 V HA 0.207 4.329 4.120 0.003 0.000 0.300 127 V C 1.174 177.320 176.094 0.087 0.000 1.034 127 V CA -0.222 62.133 62.300 0.090 0.000 1.115 127 V CB -0.204 31.657 31.823 0.063 0.000 0.934 127 V HN 0.993 nan 8.190 nan 0.000 0.485 128 R N 2.805 123.365 120.500 0.101 0.000 3.946 128 R HA -0.242 4.100 4.340 0.003 0.000 0.329 128 R C 0.907 177.254 176.300 0.078 0.000 1.209 128 R CA 1.139 57.293 56.100 0.091 0.000 0.909 128 R CB -2.178 28.169 30.300 0.079 0.000 1.355 128 R HN 1.022 nan 8.270 nan 0.000 0.539 129 Q N -3.065 116.787 119.800 0.086 0.000 2.461 129 Q HA -0.304 4.038 4.340 0.003 0.000 0.273 129 Q C 0.983 177.026 176.000 0.072 0.000 1.163 129 Q CA 1.000 56.852 55.803 0.082 0.000 0.929 129 Q CB -1.280 27.501 28.738 0.071 0.000 1.334 129 Q HN 0.647 nan 8.270 nan 0.000 0.499 130 A N -0.311 122.549 122.820 0.067 0.000 2.119 130 A HA 0.304 4.626 4.320 0.003 0.000 0.216 130 A C 1.721 179.339 177.584 0.058 0.000 1.152 130 A CA 1.238 53.309 52.037 0.057 0.000 0.708 130 A CB -0.169 18.862 19.000 0.050 0.000 0.805 130 A HN 1.139 nan 8.150 nan 0.000 0.460 131 G N -0.453 108.386 108.800 0.065 0.000 2.198 131 G HA2 -0.294 3.668 3.960 0.003 0.000 0.260 131 G HA3 -0.294 3.668 3.960 0.003 0.000 0.260 131 G C 0.821 175.748 174.900 0.045 0.000 1.025 131 G CA 1.304 46.441 45.100 0.062 0.000 0.769 131 G HN 1.492 nan 8.290 nan 0.000 0.507 132 S N -1.808 113.915 115.700 0.038 0.000 2.549 132 S HA 0.456 4.927 4.470 0.003 0.000 0.225 132 S C 0.396 175.005 174.600 0.015 0.000 1.039 132 S CA 0.706 58.920 58.200 0.025 0.000 0.942 132 S CB 0.940 64.154 63.200 0.024 0.000 0.881 132 S HN 0.785 nan 8.310 nan 0.000 0.503 133 E N 0.720 120.933 120.200 0.021 0.000 2.290 133 E HA 0.459 4.811 4.350 0.003 0.000 0.274 133 E C -1.357 175.253 176.600 0.017 0.000 0.889 133 E CA -0.637 55.769 56.400 0.009 0.000 0.760 133 E CB 1.768 31.476 29.700 0.012 0.000 1.206 133 E HN 0.329 nan 8.360 nan 0.000 0.419 134 M N 3.440 123.028 119.600 -0.019 0.000 2.250 134 M HA 0.216 4.697 4.480 0.003 0.000 0.344 134 M C 0.167 176.470 176.300 0.006 0.000 1.150 134 M CA -0.111 55.171 55.300 -0.030 0.000 1.147 134 M CB 0.986 33.476 32.600 -0.184 0.000 1.498 134 M HN 0.730 nan 8.290 nan 0.000 0.461 135 T N -0.401 114.232 114.554 0.131 0.000 2.788 135 T HA 0.159 4.511 4.350 0.003 0.000 0.280 135 T C 0.007 174.812 174.700 0.176 0.000 0.984 135 T CA -0.856 61.351 62.100 0.178 0.000 0.972 135 T CB 0.646 69.678 68.868 0.273 0.000 1.039 135 T HN 0.651 nan 8.240 nan 0.000 0.530 136 D N 0.513 121.014 120.400 0.167 0.000 2.470 136 D HA 0.140 4.781 4.640 0.003 0.000 0.226 136 D C 0.575 177.045 176.300 0.283 0.000 1.196 136 D CA -0.187 53.897 54.000 0.140 0.000 0.979 136 D CB -0.403 40.450 40.800 0.088 0.000 1.059 136 D HN 0.581 nan 8.370 nan 0.000 0.515 137 F N 1.288 121.173 119.950 -0.109 0.000 2.250 137 F HA -0.196 4.331 4.527 0.001 0.000 0.301 137 F C 2.194 178.028 175.800 0.056 0.000 1.077 137 F CA 0.204 58.093 58.000 -0.185 0.000 1.348 137 F CB 0.404 39.050 39.000 -0.591 0.000 1.040 137 F HN 0.305 nan 8.300 nan 0.000 0.509 138 E N -0.018 120.310 120.200 0.213 0.000 2.028 138 E HA -0.125 4.226 4.350 0.003 0.000 0.191 138 E C 2.083 178.768 176.600 0.142 0.000 0.988 138 E CA 1.536 58.026 56.400 0.150 0.000 0.799 138 E CB -1.213 28.538 29.700 0.085 0.000 0.755 138 E HN 0.262 nan 8.360 nan 0.000 0.447 139 T N 2.964 117.595 114.554 0.129 0.000 2.622 139 T HA -0.104 4.248 4.350 0.003 0.000 0.266 139 T C 2.206 176.976 174.700 0.116 0.000 1.047 139 T CA 1.310 63.471 62.100 0.103 0.000 1.159 139 T CB -0.465 68.455 68.868 0.086 0.000 0.863 139 T HN 0.069 nan 8.240 nan 0.000 0.422 140 L N 0.832 122.154 121.223 0.165 0.000 2.081 140 L HA -0.148 4.193 4.340 0.003 0.000 0.212 140 L C 2.838 179.768 176.870 0.100 0.000 1.080 140 L CA 1.223 56.150 54.840 0.145 0.000 0.754 140 L CB -0.684 41.520 42.059 0.242 0.000 0.893 140 L HN 0.145 nan 8.230 nan 0.000 0.433 141 K N 0.934 121.446 120.400 0.187 0.000 2.032 141 K HA -0.253 4.068 4.320 0.003 0.000 0.209 141 K C 1.966 178.604 176.600 0.062 0.000 1.048 141 K CA 1.992 58.358 56.287 0.132 0.000 0.927 141 K CB -0.118 32.509 32.500 0.211 0.000 0.712 141 K HN 0.420 nan 8.250 nan 0.000 0.441 142 E N 0.338 120.581 120.200 0.072 0.000 2.072 142 E HA -0.120 4.231 4.350 0.003 0.000 0.191 142 E C 1.555 178.174 176.600 0.032 0.000 0.985 142 E CA 0.670 57.098 56.400 0.047 0.000 0.801 142 E CB -0.059 29.671 29.700 0.049 0.000 0.750 142 E HN 0.260 nan 8.360 nan 0.000 0.452 143 L N 0.961 122.205 121.223 0.035 0.000 2.798 143 L HA 0.075 4.416 4.340 0.003 0.000 0.254 143 L C 0.889 177.761 176.870 0.004 0.000 1.176 143 L CA 0.382 55.236 54.840 0.023 0.000 0.991 143 L CB -0.689 41.390 42.059 0.033 0.000 1.225 143 L HN 0.444 nan 8.230 nan 0.000 0.420 144 G N 0.516 109.313 108.800 -0.005 0.000 2.295 144 G HA2 -0.272 3.690 3.960 0.003 0.000 0.287 144 G HA3 -0.272 3.690 3.960 0.003 0.000 0.287 144 G C 0.361 175.226 174.900 -0.058 0.000 1.055 144 G CA 0.193 45.278 45.100 -0.024 0.000 0.922 144 G HN 0.581 nan 8.290 nan 0.000 0.503 145 A N -0.672 122.085 122.820 -0.106 0.000 2.409 145 A HA 0.687 5.009 4.320 0.003 0.000 0.262 145 A C 0.940 178.352 177.584 -0.287 0.000 1.113 145 A CA 0.453 52.366 52.037 -0.207 0.000 0.790 145 A CB 0.446 19.257 19.000 -0.314 0.000 1.046 145 A HN 1.082 nan 8.150 nan 0.000 0.496 146 F N 2.749 122.415 119.950 -0.474 0.000 2.084 146 F HA 0.261 4.791 4.527 0.004 0.000 0.296 146 F C 1.024 176.418 175.800 -0.676 0.000 1.111 146 F CA 1.683 59.343 58.000 -0.567 0.000 1.224 146 F CB -0.004 38.556 39.000 -0.733 0.000 0.991 146 F HN 0.803 nan 8.300 nan 0.000 0.471 147 A N -1.868 120.402 122.820 -0.918 0.000 2.511 147 A HA 0.519 4.841 4.320 0.003 0.000 0.293 147 A C -1.812 175.262 177.584 -0.850 0.000 1.098 147 A CA -0.706 50.768 52.037 -0.937 0.000 0.643 147 A CB -0.109 18.391 19.000 -0.832 0.000 1.302 147 A HN 0.037 nan 8.150 nan 0.000 0.446 148 F N 0.287 120.122 119.950 -0.192 0.000 2.469 148 F HA 0.811 5.338 4.527 0.001 0.000 0.332 148 F C 0.748 176.562 175.800 0.023 0.000 1.103 148 F CA -0.047 57.848 58.000 -0.174 0.000 0.979 148 F CB 2.485 41.164 39.000 -0.535 0.000 1.137 148 F HN 0.701 nan 8.300 nan 0.000 0.463 149 T N 0.471 115.157 114.554 0.221 0.000 2.775 149 T HA 0.252 4.604 4.350 0.003 0.000 0.320 149 T C -1.392 173.379 174.700 0.119 0.000 1.597 149 T CA -0.627 61.568 62.100 0.159 0.000 1.022 149 T CB 1.485 70.394 68.868 0.069 0.000 1.485 149 T HN 0.556 nan 8.240 nan 0.000 0.494 150 D N 1.636 122.098 120.400 0.103 0.000 2.623 150 D HA 0.216 4.857 4.640 0.003 0.000 0.252 150 D C -0.289 176.042 176.300 0.051 0.000 1.294 150 D CA -0.234 53.820 54.000 0.090 0.000 0.824 150 D CB 0.372 41.242 40.800 0.116 0.000 1.070 150 D HN 0.620 nan 8.370 nan 0.000 0.487 151 D N -0.206 120.196 120.400 0.004 0.000 2.795 151 D HA 0.092 4.734 4.640 0.003 0.000 0.221 151 D C 1.582 177.827 176.300 -0.092 0.000 1.108 151 D CA 2.190 56.172 54.000 -0.030 0.000 0.832 151 D CB 0.445 41.164 40.800 -0.135 0.000 1.183 151 D HN 0.338 nan 8.370 nan 0.000 0.503 152 G N 1.115 109.688 108.800 -0.378 0.000 2.491 152 G HA2 -0.170 3.792 3.960 0.003 0.000 0.203 152 G HA3 -0.170 3.792 3.960 0.003 0.000 0.203 152 G C -0.059 174.495 174.900 -0.576 0.000 1.052 152 G CA 0.020 44.850 45.100 -0.450 0.000 0.675 152 G HN 0.738 nan 8.290 nan 0.000 0.504 153 V N 0.785 120.565 119.914 -0.224 0.000 3.040 153 V HA 0.850 4.972 4.120 0.003 0.000 0.312 153 V C 0.737 177.017 176.094 0.310 0.000 1.115 153 V CA -0.152 62.202 62.300 0.090 0.000 0.998 153 V CB 1.800 33.664 31.823 0.068 0.000 1.042 153 V HN 1.059 nan 8.190 nan 0.000 0.433 154 G N 0.196 109.213 108.800 0.362 0.000 2.434 154 G HA2 0.540 4.501 3.960 0.003 0.000 0.330 154 G HA3 0.540 4.501 3.960 0.003 0.000 0.330 154 G C -0.769 174.283 174.900 0.253 0.000 1.155 154 G CA -0.555 44.753 45.100 0.346 0.000 0.917 154 G HN 0.556 nan 8.290 nan 0.000 0.493 155 V N 2.723 122.741 119.914 0.173 0.000 2.364 155 V HA 0.021 4.143 4.120 0.003 0.000 0.252 155 V C 1.244 177.385 176.094 0.078 0.000 1.075 155 V CA -0.174 62.181 62.300 0.092 0.000 1.033 155 V CB 0.735 32.578 31.823 0.033 0.000 1.116 155 V HN 0.739 nan 8.190 nan 0.000 0.488 156 Q N 1.541 121.425 119.800 0.140 0.000 2.084 156 Q HA -0.086 4.255 4.340 0.003 0.000 0.202 156 Q C 1.055 177.104 176.000 0.083 0.000 0.978 156 Q CA 0.959 56.857 55.803 0.158 0.000 0.844 156 Q CB -0.107 28.706 28.738 0.124 0.000 0.898 156 Q HN 0.766 nan 8.270 nan 0.000 0.426 157 D N -0.022 120.403 120.400 0.042 0.000 2.339 157 D HA 0.208 4.850 4.640 0.003 0.000 0.256 157 D C 0.606 176.896 176.300 -0.016 0.000 1.214 157 D CA 0.201 54.211 54.000 0.016 0.000 0.877 157 D CB 1.292 42.100 40.800 0.012 0.000 1.111 157 D HN 0.064 nan 8.370 nan 0.000 0.478 158 A N 3.388 126.195 122.820 -0.023 0.000 1.902 158 A HA -0.204 4.117 4.320 0.003 0.000 0.217 158 A C 2.174 179.728 177.584 -0.050 0.000 1.181 158 A CA 2.070 54.077 52.037 -0.050 0.000 0.623 158 A CB -0.612 18.366 19.000 -0.037 0.000 0.818 158 A HN 0.662 nan 8.150 nan 0.000 0.443 159 S N -1.157 114.522 115.700 -0.035 0.000 2.419 159 S HA -0.184 4.288 4.470 0.003 0.000 0.233 159 S C 1.851 176.424 174.600 -0.046 0.000 1.016 159 S CA 1.776 59.953 58.200 -0.039 0.000 0.974 159 S CB -0.430 62.751 63.200 -0.031 0.000 0.786 159 S HN 0.439 nan 8.310 nan 0.000 0.492 160 M N 0.937 120.515 119.600 -0.038 0.000 2.200 160 M HA 0.241 4.722 4.480 0.003 0.000 0.265 160 M C 2.042 178.318 176.300 -0.040 0.000 1.066 160 M CA 1.416 56.694 55.300 -0.038 0.000 1.127 160 M CB -0.650 31.942 32.600 -0.014 0.000 1.379 160 M HN 0.197 nan 8.290 nan 0.000 0.420 161 M N -0.475 119.098 119.600 -0.044 0.000 2.175 161 M HA -0.107 4.375 4.480 0.003 0.000 0.264 161 M C 2.194 178.460 176.300 -0.057 0.000 1.063 161 M CA 1.377 56.648 55.300 -0.049 0.000 1.119 161 M CB -1.176 31.364 32.600 -0.100 0.000 1.377 161 M HN 0.425 nan 8.290 nan 0.000 0.415 162 L N -0.282 120.901 121.223 -0.066 0.000 2.027 162 L HA -0.167 4.175 4.340 0.003 0.000 0.206 162 L C 2.395 179.227 176.870 -0.063 0.000 1.074 162 L CA 1.466 56.269 54.840 -0.063 0.000 0.745 162 L CB -0.453 41.571 42.059 -0.058 0.000 0.898 162 L HN 0.247 nan 8.230 nan 0.000 0.433 163 A N -0.076 122.697 122.820 -0.078 0.000 1.883 163 A HA -0.227 4.095 4.320 0.003 0.000 0.217 163 A C 2.441 179.932 177.584 -0.155 0.000 1.186 163 A CA 1.850 53.818 52.037 -0.115 0.000 0.624 163 A CB -0.919 18.004 19.000 -0.129 0.000 0.822 163 A HN 0.564 nan 8.150 nan 0.000 0.444 164 A N -0.533 122.211 122.820 -0.127 0.000 1.908 164 A HA -0.176 4.146 4.320 0.003 0.000 0.218 164 A C 2.262 179.870 177.584 0.041 0.000 1.181 164 A CA 1.989 53.972 52.037 -0.089 0.000 0.627 164 A CB -0.573 18.484 19.000 0.096 0.000 0.818 164 A HN 0.565 nan 8.150 nan 0.000 0.445 165 M N -0.967 118.651 119.600 0.030 0.000 2.254 165 M HA -0.090 4.391 4.480 0.003 0.000 0.265 165 M C 2.009 178.329 176.300 0.034 0.000 1.066 165 M CA 1.039 56.374 55.300 0.058 0.000 1.123 165 M CB -0.228 32.384 32.600 0.021 0.000 1.388 165 M HN 0.215 nan 8.290 nan 0.000 0.425 166 K N 0.405 120.794 120.400 -0.017 0.000 2.001 166 K HA -0.126 4.195 4.320 0.003 0.000 0.208 166 K C 2.026 178.610 176.600 -0.027 0.000 1.048 166 K CA 1.372 57.644 56.287 -0.026 0.000 0.932 166 K CB -0.538 31.929 32.500 -0.055 0.000 0.715 166 K HN 0.322 nan 8.250 nan 0.000 0.437 167 R N 0.693 121.142 120.500 -0.085 0.000 2.081 167 R HA -0.104 4.238 4.340 0.003 0.000 0.235 167 R C 2.250 178.574 176.300 0.040 0.000 1.131 167 R CA 1.463 57.500 56.100 -0.105 0.000 0.960 167 R CB -0.218 29.866 30.300 -0.361 0.000 0.856 167 R HN 0.206 nan 8.270 nan 0.000 0.436 168 A N 0.586 123.489 122.820 0.138 0.000 1.902 168 A HA -0.098 4.223 4.320 0.003 0.000 0.217 168 A C 2.332 180.013 177.584 0.162 0.000 1.181 168 A CA 1.634 53.807 52.037 0.227 0.000 0.623 168 A CB -0.747 18.419 19.000 0.276 0.000 0.818 168 A HN 0.534 nan 8.150 nan 0.000 0.443 169 A N -0.146 122.742 122.820 0.114 0.000 1.902 169 A HA -0.176 4.146 4.320 0.003 0.000 0.217 169 A C 2.112 179.739 177.584 0.072 0.000 1.181 169 A CA 1.842 53.934 52.037 0.091 0.000 0.623 169 A CB -0.422 18.617 19.000 0.065 0.000 0.818 169 A HN 0.554 nan 8.150 nan 0.000 0.443 170 K N -0.402 120.031 120.400 0.056 0.000 2.057 170 K HA 0.001 4.323 4.320 0.003 0.000 0.207 170 K C 1.433 178.069 176.600 0.061 0.000 1.049 170 K CA 1.276 57.589 56.287 0.043 0.000 0.931 170 K CB -0.345 32.168 32.500 0.022 0.000 0.714 170 K HN 0.460 nan 8.250 nan 0.000 0.440 171 L N 1.030 122.308 121.223 0.091 0.000 2.650 171 L HA -0.009 4.333 4.340 0.003 0.000 0.235 171 L C 0.107 177.041 176.870 0.107 0.000 1.149 171 L CA -0.094 54.813 54.840 0.111 0.000 0.887 171 L CB -0.884 41.278 42.059 0.171 0.000 1.021 171 L HN 0.361 nan 8.230 nan 0.000 0.441 172 N N 0.660 119.417 118.700 0.095 0.000 2.738 172 N HA -0.217 4.524 4.740 0.003 0.000 0.249 172 N C -0.478 175.089 175.510 0.096 0.000 1.047 172 N CA 0.791 53.891 53.050 0.083 0.000 0.707 172 N CB -0.548 37.973 38.487 0.056 0.000 0.937 172 N HN 0.338 nan 8.380 nan 0.000 0.545 173 M N -0.571 119.110 119.600 0.135 0.000 2.704 173 M HA 0.727 5.209 4.480 0.003 0.000 0.284 173 M C -0.123 176.265 176.300 0.146 0.000 1.275 173 M CA -0.677 54.697 55.300 0.123 0.000 0.811 173 M CB 2.004 34.702 32.600 0.163 0.000 1.741 173 M HN 0.140 nan 8.290 nan 0.000 0.458 174 A N 0.783 123.637 122.820 0.057 0.000 2.294 174 A HA 0.801 5.122 4.320 0.003 0.000 0.330 174 A C -1.018 176.619 177.584 0.087 0.000 1.133 174 A CA -0.629 51.402 52.037 -0.010 0.000 0.836 174 A CB 1.006 19.828 19.000 -0.297 0.000 1.190 174 A HN 0.545 nan 8.150 nan 0.000 0.492 175 V N 2.024 122.015 119.914 0.129 0.000 2.350 175 V HA 0.333 4.454 4.120 0.003 0.000 0.285 175 V C -0.340 175.887 176.094 0.222 0.000 1.014 175 V CA -0.435 62.003 62.300 0.231 0.000 0.831 175 V CB 1.123 33.116 31.823 0.284 0.000 1.000 175 V HN 0.623 nan 8.190 nan 0.000 0.433 176 V N 4.238 124.270 119.914 0.198 0.000 2.509 176 V HA 0.843 4.965 4.120 0.003 0.000 0.284 176 V C 0.467 176.648 176.094 0.145 0.000 1.047 176 V CA -0.179 62.225 62.300 0.173 0.000 0.952 176 V CB 1.574 33.551 31.823 0.255 0.000 0.988 176 V HN 0.973 nan 8.190 nan 0.000 0.469 177 A N 2.762 125.635 122.820 0.088 0.000 2.414 177 A HA 0.671 4.993 4.320 0.003 0.000 0.306 177 A C -1.025 176.610 177.584 0.085 0.000 1.054 177 A CA -0.647 51.478 52.037 0.145 0.000 0.724 177 A CB 1.082 20.268 19.000 0.309 0.000 1.267 177 A HN 1.018 nan 8.150 nan 0.000 0.418 178 H N 1.197 120.302 119.070 0.059 0.000 2.787 178 H HA 0.418 4.976 4.556 0.003 0.000 0.275 178 H C -0.676 174.759 175.328 0.177 0.000 1.183 178 H CA -0.499 55.609 56.048 0.099 0.000 1.290 178 H CB -0.068 29.777 29.762 0.137 0.000 1.438 178 H HN 0.614 nan 8.280 nan 0.000 0.487 179 C N 5.017 124.294 119.300 -0.039 0.000 2.619 179 C HA 0.257 4.719 4.460 0.003 0.000 0.389 179 C C 0.362 175.286 174.990 -0.110 0.000 1.314 179 C CA -0.085 58.990 59.018 0.095 0.000 1.678 179 C CB -1.747 26.063 27.740 0.117 0.000 2.398 179 C HN 0.881 nan 8.230 nan 0.000 0.582 180 E N 2.137 122.294 120.200 -0.071 0.000 2.428 180 E HA 0.199 4.551 4.350 0.003 0.000 0.307 180 E C -1.205 175.100 176.600 -0.492 0.000 0.902 180 E CA -0.183 56.050 56.400 -0.278 0.000 0.799 180 E CB 0.858 30.453 29.700 -0.175 0.000 1.351 180 E HN 0.675 nan 8.360 nan 0.000 0.392 181 E N 4.013 123.860 120.200 -0.587 0.000 2.052 181 E HA 0.164 4.515 4.350 0.003 0.000 0.283 181 E C 0.255 176.753 176.600 -0.170 0.000 1.071 181 E CA -0.085 56.044 56.400 -0.453 0.000 0.851 181 E CB 0.444 29.938 29.700 -0.343 0.000 1.066 181 E HN 0.488 nan 8.360 nan 0.000 0.396 182 N N 2.646 121.296 118.700 -0.083 0.000 2.094 182 N HA -0.203 4.539 4.740 0.003 0.000 0.191 182 N C 1.351 176.850 175.510 -0.017 0.000 1.023 182 N CA 2.039 55.075 53.050 -0.024 0.000 0.857 182 N CB -0.762 37.733 38.487 0.014 0.000 1.013 182 N HN 0.716 nan 8.380 nan 0.000 0.426 183 T N -1.719 112.825 114.554 -0.016 0.000 3.077 183 T HA -0.038 4.313 4.350 0.003 0.000 0.269 183 T C 1.406 176.098 174.700 -0.013 0.000 1.146 183 T CA 0.716 62.812 62.100 -0.007 0.000 1.091 183 T CB -0.075 68.793 68.868 -0.001 0.000 0.892 183 T HN -0.013 nan 8.240 nan 0.000 0.533 184 L N -0.542 120.665 121.223 -0.028 0.000 2.766 184 L HA 0.528 4.869 4.340 0.003 0.000 0.242 184 L C 1.964 178.822 176.870 -0.020 0.000 1.136 184 L CA 0.010 54.834 54.840 -0.026 0.000 0.933 184 L CB -0.115 41.920 42.059 -0.040 0.000 1.241 184 L HN 0.243 nan 8.230 nan 0.000 0.522 185 I N 0.237 120.797 120.570 -0.017 0.000 2.335 185 I HA -0.296 3.876 4.170 0.003 0.000 0.251 185 I C 1.245 177.372 176.117 0.017 0.000 1.129 185 I CA 1.001 62.300 61.300 -0.002 0.000 1.402 185 I CB -0.242 37.763 38.000 0.008 0.000 1.069 185 I HN 0.532 nan 8.210 nan 0.000 0.424 186 N N 2.016 120.725 118.700 0.015 0.000 2.681 186 N HA -0.291 4.450 4.740 0.003 0.000 0.250 186 N C 0.497 176.028 175.510 0.034 0.000 1.133 186 N CA 1.376 54.438 53.050 0.019 0.000 0.732 186 N CB -1.142 37.352 38.487 0.012 0.000 1.107 186 N HN 0.634 nan 8.380 nan 0.000 0.559 187 K N -3.506 116.921 120.400 0.046 0.000 3.078 187 K HA -0.226 4.096 4.320 0.003 0.000 0.261 187 K C 0.493 177.146 176.600 0.087 0.000 0.947 187 K CA 1.185 57.514 56.287 0.069 0.000 0.702 187 K CB -2.216 30.316 32.500 0.053 0.000 1.318 187 K HN 0.450 nan 8.250 nan 0.000 0.473 188 G N -0.380 108.478 108.800 0.098 0.000 2.580 188 G HA2 0.341 4.303 3.960 0.003 0.000 0.278 188 G HA3 0.341 4.303 3.960 0.003 0.000 0.278 188 G C 0.997 176.016 174.900 0.198 0.000 1.212 188 G CA -0.388 44.780 45.100 0.113 0.000 0.939 188 G HN 0.850 nan 8.290 nan 0.000 0.513 189 C N -1.471 117.934 119.300 0.176 0.000 3.559 189 C HA 0.601 5.063 4.460 0.003 0.000 0.314 189 C C 0.813 175.934 174.990 0.219 0.000 1.419 189 C CA 0.220 59.351 59.018 0.187 0.000 1.775 189 C CB -1.452 26.296 27.740 0.013 0.000 2.430 189 C HN 0.806 nan 8.230 nan 0.000 0.686 190 V N -1.615 118.407 119.914 0.180 0.000 3.089 190 V HA 0.594 4.715 4.120 0.003 0.000 0.312 190 V C -0.767 175.423 176.094 0.160 0.000 1.433 190 V CA -0.598 61.783 62.300 0.136 0.000 1.025 190 V CB 0.639 32.495 31.823 0.056 0.000 1.077 190 V HN 0.314 nan 8.190 nan 0.000 0.478 191 H N 0.638 119.735 119.070 0.045 0.000 2.525 191 H HA 0.466 5.023 4.556 0.002 0.000 0.339 191 H C 0.049 175.424 175.328 0.079 0.000 1.109 191 H CA 0.364 56.444 56.048 0.053 0.000 1.352 191 H CB 1.156 30.940 29.762 0.036 0.000 1.461 191 H HN 0.916 nan 8.280 nan 0.000 0.533 192 E N 3.831 123.697 120.200 -0.558 0.000 1.932 192 E HA 0.358 4.710 4.350 0.003 0.000 0.275 192 E C -0.442 175.798 176.600 -0.601 0.000 1.159 192 E CA 0.176 56.333 56.400 -0.406 0.000 0.905 192 E CB -0.470 29.089 29.700 -0.234 0.000 1.059 192 E HN 0.887 nan 8.360 nan 0.000 0.400 193 G N 3.308 111.945 108.800 -0.271 0.000 2.635 193 G HA2 0.006 3.968 3.960 0.003 0.000 0.194 193 G HA3 0.006 3.968 3.960 0.003 0.000 0.194 193 G C 0.100 175.031 174.900 0.053 0.000 1.198 193 G CA -0.430 44.622 45.100 -0.080 0.000 0.972 193 G HN 0.337 nan 8.290 nan 0.000 0.520 194 K N -0.840 119.631 120.400 0.118 0.000 2.032 194 K HA -0.045 4.276 4.320 0.003 0.000 0.209 194 K C 2.194 178.877 176.600 0.138 0.000 1.048 194 K CA 1.823 58.177 56.287 0.111 0.000 0.927 194 K CB -0.263 32.308 32.500 0.118 0.000 0.712 194 K HN 0.236 nan 8.250 nan 0.000 0.441 195 F N 2.314 122.294 119.950 0.051 0.000 2.069 195 F HA -0.263 4.266 4.527 0.003 0.000 0.298 195 F C 2.564 178.388 175.800 0.041 0.000 1.113 195 F CA 2.020 60.038 58.000 0.030 0.000 1.214 195 F CB -0.469 38.502 39.000 -0.048 0.000 0.978 195 F HN 0.044 nan 8.300 nan 0.000 0.474 196 S N -0.775 115.081 115.700 0.260 0.000 2.442 196 S HA -0.243 4.228 4.470 0.003 0.000 0.236 196 S C 1.950 176.574 174.600 0.040 0.000 1.007 196 S CA 1.223 59.509 58.200 0.143 0.000 0.965 196 S CB -0.779 62.490 63.200 0.115 0.000 0.773 196 S HN 0.728 nan 8.310 nan 0.000 0.504 197 E N 1.273 121.490 120.200 0.029 0.000 2.216 197 E HA -0.050 4.302 4.350 0.003 0.000 0.192 197 E C 2.064 178.649 176.600 -0.025 0.000 0.988 197 E CA 0.687 57.088 56.400 0.002 0.000 0.834 197 E CB -0.062 29.641 29.700 0.006 0.000 0.772 197 E HN 0.643 nan 8.360 nan 0.000 0.479 198 K N -0.686 119.694 120.400 -0.033 0.000 2.211 198 K HA -0.056 4.266 4.320 0.003 0.000 0.201 198 K C 0.793 177.259 176.600 -0.222 0.000 1.052 198 K CA 0.740 56.959 56.287 -0.114 0.000 0.973 198 K CB 0.154 32.573 32.500 -0.133 0.000 0.766 198 K HN 0.167 nan 8.250 nan 0.000 0.466 199 H N -0.800 118.092 119.070 -0.296 0.000 2.505 199 H HA 0.258 4.816 4.556 0.003 0.000 0.289 199 H C 0.296 175.540 175.328 -0.139 0.000 1.052 199 H CA 0.272 56.167 56.048 -0.255 0.000 1.156 199 H CB 0.778 30.306 29.762 -0.390 0.000 1.507 199 H HN 0.367 nan 8.280 nan 0.000 0.548 200 G N 1.319 110.112 108.800 -0.011 0.000 2.393 200 G HA2 -0.281 3.681 3.960 0.003 0.000 0.299 200 G HA3 -0.281 3.681 3.960 0.003 0.000 0.299 200 G C -0.318 174.593 174.900 0.017 0.000 0.990 200 G CA 0.270 45.367 45.100 -0.006 0.000 1.118 200 G HN 0.354 nan 8.290 nan 0.000 0.513 201 L N -0.287 120.957 121.223 0.035 0.000 2.354 201 L HA 0.447 4.789 4.340 0.003 0.000 0.269 201 L C 0.238 177.139 176.870 0.050 0.000 1.005 201 L CA -1.386 53.485 54.840 0.052 0.000 0.819 201 L CB 1.438 43.550 42.059 0.088 0.000 1.311 201 L HN 0.032 nan 8.230 nan 0.000 0.423 202 N N 1.206 119.933 118.700 0.046 0.000 2.492 202 N HA 0.257 4.998 4.740 0.003 0.000 0.262 202 N C -0.078 175.464 175.510 0.053 0.000 1.202 202 N CA 0.115 53.189 53.050 0.039 0.000 0.926 202 N CB 1.550 40.060 38.487 0.038 0.000 1.078 202 N HN 0.793 nan 8.380 nan 0.000 0.454 203 G N 0.562 109.378 108.800 0.027 0.000 2.473 203 G HA2 0.636 4.598 3.960 0.003 0.000 0.321 203 G HA3 0.636 4.598 3.960 0.003 0.000 0.321 203 G C -0.363 174.539 174.900 0.004 0.000 1.200 203 G CA -0.630 44.479 45.100 0.014 0.000 0.963 203 G HN 0.489 nan 8.290 nan 0.000 0.483 204 I N 3.016 123.601 120.570 0.024 0.000 2.307 204 I HA 0.242 4.414 4.170 0.003 0.000 0.289 204 I C -1.779 174.357 176.117 0.032 0.000 1.021 204 I CA -1.956 59.364 61.300 0.035 0.000 1.224 204 I CB 1.981 40.016 38.000 0.059 0.000 1.376 204 I HN 0.250 nan 8.210 nan 0.000 0.470 205 P HA 0.062 nan 4.420 nan 0.000 0.270 205 P C 0.315 177.664 177.300 0.082 0.000 1.223 205 P CA -0.089 63.021 63.100 0.018 0.000 0.785 205 P CB 1.003 32.704 31.700 0.000 0.000 0.923 206 S N 0.901 116.679 115.700 0.130 0.000 2.402 206 S HA -0.106 4.365 4.470 0.003 0.000 0.229 206 S C 1.822 176.447 174.600 0.042 0.000 1.021 206 S CA 1.451 59.714 58.200 0.105 0.000 0.974 206 S CB -1.131 62.138 63.200 0.115 0.000 0.800 206 S HN 0.564 nan 8.310 nan 0.000 0.484 207 V N -0.135 119.798 119.914 0.031 0.000 2.568 207 V HA -0.201 3.920 4.120 0.003 0.000 0.253 207 V C 2.216 178.300 176.094 -0.018 0.000 1.072 207 V CA 1.633 63.938 62.300 0.010 0.000 1.084 207 V CB -1.772 30.056 31.823 0.009 0.000 0.676 207 V HN 0.648 nan 8.190 nan 0.000 0.469 208 C N 0.437 119.720 119.300 -0.028 0.000 2.410 208 C HA -0.149 4.313 4.460 0.003 0.000 0.281 208 C C 2.649 177.572 174.990 -0.112 0.000 1.318 208 C CA 1.899 60.871 59.018 -0.076 0.000 1.776 208 C CB -0.905 26.799 27.740 -0.060 0.000 1.942 208 C HN 0.855 nan 8.230 nan 0.000 0.508 209 E N 0.010 120.173 120.200 -0.061 0.000 2.134 209 E HA -0.077 4.275 4.350 0.003 0.000 0.194 209 E C 2.251 178.851 176.600 0.000 0.000 0.937 209 E CA 1.009 57.377 56.400 -0.052 0.000 0.874 209 E CB -0.139 29.535 29.700 -0.043 0.000 0.853 209 E HN 0.700 nan 8.360 nan 0.000 0.471 210 S N 0.505 116.210 115.700 0.009 0.000 2.387 210 S HA -0.158 4.313 4.470 0.003 0.000 0.230 210 S C 2.105 176.734 174.600 0.048 0.000 1.035 210 S CA 1.370 59.588 58.200 0.029 0.000 1.014 210 S CB -0.755 62.459 63.200 0.023 0.000 0.836 210 S HN 0.165 nan 8.310 nan 0.000 0.466 211 V N 1.966 121.903 119.914 0.038 0.000 2.332 211 V HA -0.220 3.902 4.120 0.003 0.000 0.248 211 V C 2.621 178.798 176.094 0.138 0.000 1.055 211 V CA 2.259 64.594 62.300 0.059 0.000 1.038 211 V CB -0.931 30.908 31.823 0.027 0.000 0.651 211 V HN 0.673 nan 8.190 nan 0.000 0.450 212 H N -0.939 118.134 119.070 0.004 0.000 2.363 212 H HA -0.059 4.499 4.556 0.003 0.000 0.301 212 H C 2.391 177.732 175.328 0.021 0.000 1.074 212 H CA 1.540 57.592 56.048 0.007 0.000 1.354 212 H CB 0.099 29.867 29.762 0.010 0.000 1.397 212 H HN 0.338 nan 8.280 nan 0.000 0.516 213 I N 0.697 121.372 120.570 0.175 0.000 2.163 213 I HA -0.300 3.871 4.170 0.003 0.000 0.243 213 I C 2.864 179.040 176.117 0.099 0.000 1.085 213 I CA 1.008 62.409 61.300 0.167 0.000 1.347 213 I CB -0.341 37.735 38.000 0.128 0.000 1.044 213 I HN 0.275 nan 8.210 nan 0.000 0.408 214 A N 0.806 123.667 122.820 0.068 0.000 1.883 214 A HA -0.259 4.063 4.320 0.003 0.000 0.217 214 A C 2.490 180.073 177.584 -0.002 0.000 1.186 214 A CA 1.901 53.960 52.037 0.036 0.000 0.624 214 A CB -0.700 18.321 19.000 0.035 0.000 0.822 214 A HN 0.377 nan 8.150 nan 0.000 0.444 215 R N -0.392 120.104 120.500 -0.007 0.000 2.073 215 R HA -0.175 4.166 4.340 0.003 0.000 0.234 215 R C 1.405 177.621 176.300 -0.140 0.000 1.134 215 R CA 1.947 58.015 56.100 -0.054 0.000 0.952 215 R CB -0.472 29.804 30.300 -0.040 0.000 0.850 215 R HN 0.449 nan 8.270 nan 0.000 0.433 216 D N 0.662 120.924 120.400 -0.230 0.000 2.144 216 D HA -0.150 4.491 4.640 0.003 0.000 0.199 216 D C 1.971 177.982 176.300 -0.482 0.000 0.984 216 D CA 1.127 54.832 54.000 -0.492 0.000 0.834 216 D CB -0.183 40.076 40.800 -0.901 0.000 0.955 216 D HN 0.355 nan 8.370 nan 0.000 0.465 217 I N 0.482 120.905 120.570 -0.244 0.000 2.264 217 I HA -0.243 3.928 4.170 0.003 0.000 0.248 217 I C 2.298 178.373 176.117 -0.069 0.000 1.111 217 I CA 0.711 61.964 61.300 -0.079 0.000 1.382 217 I CB -0.047 37.975 38.000 0.037 0.000 1.060 217 I HN 0.003 nan 8.210 nan 0.000 0.418 218 L N -0.158 121.019 121.223 -0.077 0.000 2.095 218 L HA -0.165 4.177 4.340 0.003 0.000 0.204 218 L C 2.466 179.295 176.870 -0.068 0.000 1.080 218 L CA 1.000 55.808 54.840 -0.053 0.000 0.759 218 L CB -0.375 41.659 42.059 -0.042 0.000 0.914 218 L HN 0.222 nan 8.230 nan 0.000 0.439 219 L N -0.346 120.811 121.223 -0.109 0.000 2.046 219 L HA -0.198 4.144 4.340 0.003 0.000 0.208 219 L C 2.908 179.723 176.870 -0.091 0.000 1.077 219 L CA 1.173 55.949 54.840 -0.106 0.000 0.747 219 L CB -0.820 41.152 42.059 -0.144 0.000 0.896 219 L HN 0.242 nan 8.230 nan 0.000 0.432 220 A N 0.066 122.811 122.820 -0.124 0.000 1.883 220 A HA -0.283 4.039 4.320 0.003 0.000 0.217 220 A C 2.302 179.887 177.584 0.001 0.000 1.186 220 A CA 2.045 54.053 52.037 -0.049 0.000 0.624 220 A CB -0.599 18.388 19.000 -0.023 0.000 0.822 220 A HN 0.523 nan 8.150 nan 0.000 0.444 221 E N -0.107 120.090 120.200 -0.006 0.000 2.106 221 E HA -0.095 4.256 4.350 0.003 0.000 0.192 221 E C 1.979 178.578 176.600 -0.002 0.000 0.984 221 E CA 0.978 57.382 56.400 0.006 0.000 0.806 221 E CB -0.249 29.452 29.700 0.003 0.000 0.750 221 E HN 0.522 nan 8.360 nan 0.000 0.458 222 A N 0.621 123.432 122.820 -0.015 0.000 2.066 222 A HA 0.103 4.425 4.320 0.003 0.000 0.218 222 A C 2.099 179.676 177.584 -0.012 0.000 1.157 222 A CA 1.327 53.355 52.037 -0.016 0.000 0.670 222 A CB -0.183 18.801 19.000 -0.026 0.000 0.804 222 A HN 0.361 nan 8.150 nan 0.000 0.453 223 A N -1.354 121.461 122.820 -0.008 0.000 2.390 223 A HA 0.397 4.719 4.320 0.003 0.000 0.232 223 A C 0.554 178.149 177.584 0.018 0.000 1.233 223 A CA 0.816 52.854 52.037 0.000 0.000 0.907 223 A CB -0.161 18.838 19.000 -0.002 0.000 0.967 223 A HN 0.495 nan 8.150 nan 0.000 0.512 224 D N -1.055 119.358 120.400 0.023 0.000 2.803 224 D HA -0.187 4.455 4.640 0.003 0.000 0.233 224 D C -0.431 175.904 176.300 0.058 0.000 1.182 224 D CA 0.913 54.934 54.000 0.035 0.000 0.726 224 D CB -1.703 39.111 40.800 0.023 0.000 0.987 224 D HN 0.442 nan 8.370 nan 0.000 0.412 225 C N 2.539 121.889 119.300 0.083 0.000 2.563 225 C HA 0.512 4.974 4.460 0.003 0.000 0.314 225 C C 0.077 175.192 174.990 0.209 0.000 1.199 225 C CA -0.886 58.209 59.018 0.129 0.000 1.564 225 C CB 1.383 29.194 27.740 0.117 0.000 2.173 225 C HN 0.543 nan 8.230 nan 0.000 0.485 226 H N 3.666 122.796 119.070 0.100 0.000 3.082 226 H HA 0.223 4.780 4.556 0.002 0.000 0.275 226 H C -1.402 174.044 175.328 0.196 0.000 1.032 226 H CA 0.061 56.170 56.048 0.100 0.000 1.477 226 H CB 0.285 30.069 29.762 0.038 0.000 1.520 226 H HN 0.741 nan 8.280 nan 0.000 0.521 227 Y N 5.573 126.011 120.300 0.230 0.000 2.335 227 Y HA 0.236 4.785 4.550 -0.000 0.000 0.338 227 Y C -1.299 174.673 175.900 0.120 0.000 0.977 227 Y CA -1.046 57.111 58.100 0.094 0.000 1.114 227 Y CB 0.699 39.207 38.460 0.080 0.000 1.182 227 Y HN 0.744 nan 8.280 nan 0.000 0.463 228 H N 4.408 123.119 119.070 -0.598 0.000 2.538 228 H HA 0.695 5.252 4.556 0.002 0.000 0.353 228 H C -1.638 173.276 175.328 -0.690 0.000 1.109 228 H CA -0.699 55.055 56.048 -0.489 0.000 1.192 228 H CB 1.434 31.101 29.762 -0.158 0.000 1.555 228 H HN 0.527 nan 8.280 nan 0.000 0.518 229 V N 4.697 123.977 119.914 -1.057 0.000 2.481 229 V HA 0.226 4.347 4.120 0.003 0.000 0.286 229 V C 0.187 175.905 176.094 -0.626 0.000 1.042 229 V CA -0.722 61.150 62.300 -0.713 0.000 0.928 229 V CB 1.208 32.761 31.823 -0.450 0.000 0.986 229 V HN 0.883 nan 8.190 nan 0.000 0.462 230 C N 3.664 122.710 119.300 -0.425 0.000 2.459 230 C HA 0.367 4.828 4.460 0.003 0.000 0.374 230 C C 0.515 175.137 174.990 -0.614 0.000 1.241 230 C CA -0.610 58.107 59.018 -0.501 0.000 2.352 230 C CB -0.238 27.099 27.740 -0.671 0.000 2.490 230 C HN 1.186 nan 8.230 nan 0.000 0.583 231 H N -0.235 118.840 119.070 0.009 0.000 1.637 231 H HA -0.077 4.481 4.556 0.003 0.000 0.314 231 H C -0.353 174.837 175.328 -0.230 0.000 0.766 231 H CA -0.068 55.905 56.048 -0.126 0.000 1.056 231 H CB -1.765 27.920 29.762 -0.130 0.000 1.475 231 H HN 0.312 nan 8.280 nan 0.000 0.246 232 V N 2.235 122.084 119.914 -0.109 0.000 2.740 232 V HA 0.163 4.285 4.120 0.003 0.000 0.303 232 V C 1.334 177.309 176.094 -0.199 0.000 1.054 232 V CA 0.956 63.184 62.300 -0.120 0.000 1.106 232 V CB 1.405 33.166 31.823 -0.104 0.000 0.957 232 V HN 1.043 nan 8.190 nan 0.000 0.486 233 S N 0.495 116.097 115.700 -0.164 0.000 2.820 233 S HA 0.149 4.620 4.470 0.003 0.000 0.265 233 S C 0.323 174.884 174.600 -0.065 0.000 1.043 233 S CA 0.249 58.347 58.200 -0.170 0.000 1.245 233 S CB 0.484 63.517 63.200 -0.277 0.000 1.187 233 S HN 0.931 nan 8.310 nan 0.000 0.673 234 T N -0.700 113.825 114.554 -0.048 0.000 2.924 234 T HA 0.541 4.893 4.350 0.003 0.000 0.291 234 T C 0.514 175.208 174.700 -0.011 0.000 1.045 234 T CA -0.707 61.379 62.100 -0.024 0.000 1.015 234 T CB 2.201 71.066 68.868 -0.006 0.000 1.103 234 T HN 0.037 nan 8.240 nan 0.000 0.496 235 K N 1.100 121.500 120.400 0.001 0.000 2.097 235 K HA -0.012 4.310 4.320 0.003 0.000 0.206 235 K C 2.213 178.817 176.600 0.007 0.000 1.049 235 K CA 1.634 57.924 56.287 0.005 0.000 0.933 235 K CB -0.949 31.558 32.500 0.012 0.000 0.717 235 K HN 0.822 nan 8.250 nan 0.000 0.442 236 G N -0.182 108.626 108.800 0.012 0.000 2.422 236 G HA2 -0.174 3.787 3.960 0.003 0.000 0.218 236 G HA3 -0.174 3.787 3.960 0.003 0.000 0.218 236 G C 1.415 176.323 174.900 0.013 0.000 1.140 236 G CA 0.752 45.861 45.100 0.015 0.000 0.775 236 G HN 0.266 nan 8.290 nan 0.000 0.545 237 S N 0.066 115.770 115.700 0.006 0.000 2.368 237 S HA -0.100 4.371 4.470 0.003 0.000 0.224 237 S C 2.505 177.104 174.600 -0.001 0.000 1.029 237 S CA 1.114 59.316 58.200 0.003 0.000 0.988 237 S CB -0.241 62.951 63.200 -0.012 0.000 0.838 237 S HN 0.182 nan 8.310 nan 0.000 0.462 238 V N 2.212 122.122 119.914 -0.007 0.000 2.343 238 V HA -0.161 3.960 4.120 0.003 0.000 0.247 238 V C 2.594 178.689 176.094 0.002 0.000 1.051 238 V CA 1.674 63.968 62.300 -0.008 0.000 1.036 238 V CB -0.652 31.163 31.823 -0.012 0.000 0.654 238 V HN 0.389 nan 8.190 nan 0.000 0.451 239 R N 0.171 120.675 120.500 0.006 0.000 2.082 239 R HA -0.161 4.180 4.340 0.003 0.000 0.234 239 R C 2.301 178.610 176.300 0.015 0.000 1.136 239 R CA 2.110 58.217 56.100 0.010 0.000 0.935 239 R CB -0.603 29.704 30.300 0.011 0.000 0.842 239 R HN 0.382 nan 8.270 nan 0.000 0.430 240 V N 1.641 121.567 119.914 0.020 0.000 2.370 240 V HA -0.292 3.830 4.120 0.003 0.000 0.252 240 V C 2.383 178.497 176.094 0.033 0.000 1.068 240 V CA 2.036 64.353 62.300 0.027 0.000 1.061 240 V CB -0.384 31.459 31.823 0.034 0.000 0.656 240 V HN 0.362 nan 8.190 nan 0.000 0.455 241 I N -0.719 119.869 120.570 0.030 0.000 2.353 241 I HA -0.173 3.999 4.170 0.003 0.000 0.248 241 I C 2.683 178.815 176.117 0.027 0.000 1.119 241 I CA 1.400 62.720 61.300 0.033 0.000 1.417 241 I CB -0.450 37.559 38.000 0.015 0.000 1.078 241 I HN 0.201 nan 8.210 nan 0.000 0.421 242 R N 1.245 121.756 120.500 0.018 0.000 2.081 242 R HA -0.188 4.153 4.340 0.003 0.000 0.235 242 R C 1.729 178.040 176.300 0.018 0.000 1.131 242 R CA 1.892 58.002 56.100 0.016 0.000 0.960 242 R CB -0.159 30.148 30.300 0.012 0.000 0.856 242 R HN 0.324 nan 8.270 nan 0.000 0.436 243 D N 0.318 120.729 120.400 0.019 0.000 2.178 243 D HA -0.120 4.522 4.640 0.003 0.000 0.202 243 D C 1.718 178.031 176.300 0.021 0.000 0.974 243 D CA 1.300 55.310 54.000 0.018 0.000 0.841 243 D CB -0.129 40.681 40.800 0.017 0.000 0.953 243 D HN 0.404 nan 8.370 nan 0.000 0.478 244 A N 1.683 124.520 122.820 0.029 0.000 1.858 244 A HA -0.195 4.127 4.320 0.003 0.000 0.216 244 A C 2.086 179.689 177.584 0.032 0.000 1.190 244 A CA 1.336 53.394 52.037 0.036 0.000 0.617 244 A CB -0.389 18.645 19.000 0.056 0.000 0.827 244 A HN 0.106 nan 8.150 nan 0.000 0.443 245 K N -0.854 119.563 120.400 0.029 0.000 2.209 245 K HA -0.134 4.188 4.320 0.003 0.000 0.204 245 K C 2.232 178.841 176.600 0.015 0.000 1.048 245 K CA 1.350 57.650 56.287 0.022 0.000 0.940 245 K CB -0.138 32.374 32.500 0.020 0.000 0.729 245 K HN 0.443 nan 8.250 nan 0.000 0.451 246 R N 0.728 121.237 120.500 0.015 0.000 2.189 246 R HA -0.053 4.288 4.340 0.003 0.000 0.223 246 R C 1.773 178.079 176.300 0.009 0.000 1.092 246 R CA 1.066 57.172 56.100 0.011 0.000 0.989 246 R CB 0.024 30.331 30.300 0.010 0.000 0.876 246 R HN 0.152 nan 8.270 nan 0.000 0.457 247 A N -0.639 122.188 122.820 0.012 0.000 2.195 247 A HA 0.259 4.580 4.320 0.003 0.000 0.210 247 A C 1.216 178.806 177.584 0.010 0.000 1.165 247 A CA 0.578 52.621 52.037 0.010 0.000 0.806 247 A CB 0.108 19.116 19.000 0.013 0.000 0.847 247 A HN 0.469 nan 8.150 nan 0.000 0.482 248 G N -0.539 108.267 108.800 0.010 0.000 2.142 248 G HA2 -0.180 3.782 3.960 0.003 0.000 0.225 248 G HA3 -0.180 3.782 3.960 0.003 0.000 0.225 248 G C -0.073 174.834 174.900 0.012 0.000 1.015 248 G CA 0.116 45.220 45.100 0.007 0.000 0.716 248 G HN 0.432 nan 8.290 nan 0.000 0.508 249 I N 0.343 120.927 120.570 0.023 0.000 2.365 249 I HA 0.236 4.408 4.170 0.003 0.000 0.291 249 I C 0.894 177.039 176.117 0.047 0.000 1.004 249 I CA -0.622 60.701 61.300 0.037 0.000 1.311 249 I CB 1.151 39.180 38.000 0.048 0.000 1.401 249 I HN -0.026 nan 8.210 nan 0.000 0.491 250 K N 5.446 125.877 120.400 0.052 0.000 2.034 250 K HA 0.196 4.518 4.320 0.003 0.000 0.225 250 K C -0.623 176.064 176.600 0.145 0.000 1.190 250 K CA 0.040 56.354 56.287 0.046 0.000 1.152 250 K CB 0.074 32.590 32.500 0.026 0.000 1.300 250 K HN 0.330 nan 8.250 nan 0.000 0.268 251 V N 1.844 121.832 119.914 0.123 0.000 2.735 251 V HA 0.506 4.628 4.120 0.003 0.000 0.310 251 V C -0.596 175.558 176.094 0.099 0.000 1.061 251 V CA -0.288 62.113 62.300 0.168 0.000 0.913 251 V CB 2.199 34.127 31.823 0.175 0.000 1.005 251 V HN 0.740 nan 8.190 nan 0.000 0.428 252 T N 3.226 117.839 114.554 0.097 0.000 2.896 252 T HA 0.968 5.319 4.350 0.003 0.000 0.297 252 T C -0.530 174.113 174.700 -0.095 0.000 1.108 252 T CA -0.209 61.962 62.100 0.117 0.000 1.004 252 T CB 1.901 70.957 68.868 0.313 0.000 1.159 252 T HN 1.675 nan 8.240 nan 0.000 0.499 253 A N 0.997 123.761 122.820 -0.093 0.000 2.593 253 A HA 0.905 5.226 4.320 0.003 0.000 0.290 253 A C -1.066 176.485 177.584 -0.056 0.000 1.126 253 A CA -1.054 50.781 52.037 -0.336 0.000 0.695 253 A CB 1.574 20.442 19.000 -0.219 0.000 1.290 253 A HN 1.169 nan 8.150 nan 0.000 0.414 254 E N -0.659 119.481 120.200 -0.100 0.000 2.410 254 E HA 0.770 5.122 4.350 0.003 0.000 0.269 254 E C -1.664 174.920 176.600 -0.027 0.000 0.937 254 E CA -1.007 55.428 56.400 0.057 0.000 0.793 254 E CB 2.187 32.019 29.700 0.221 0.000 1.314 254 E HN 1.040 nan 8.360 nan 0.000 0.447 255 V N 0.883 120.783 119.914 -0.023 0.000 2.808 255 V HA 0.441 4.563 4.120 0.003 0.000 0.308 255 V C -0.656 175.402 176.094 -0.060 0.000 1.099 255 V CA -0.062 62.197 62.300 -0.069 0.000 0.920 255 V CB 2.150 33.915 31.823 -0.098 0.000 1.014 255 V HN 0.972 nan 8.190 nan 0.000 0.425 256 T N 4.014 118.507 114.554 -0.101 0.000 2.904 256 T HA 0.457 4.809 4.350 0.003 0.000 0.290 256 T C -1.952 172.633 174.700 -0.191 0.000 1.018 256 T CA -1.231 60.765 62.100 -0.173 0.000 1.075 256 T CB 1.350 69.950 68.868 -0.447 0.000 0.986 256 T HN 0.520 nan 8.240 nan 0.000 0.523 257 P HA -0.182 nan 4.420 nan 0.000 0.215 257 P C 1.577 178.854 177.300 -0.038 0.000 1.153 257 P CA 1.339 64.405 63.100 -0.057 0.000 0.853 257 P CB -0.157 31.524 31.700 -0.032 0.000 0.788 258 H N -2.443 116.617 119.070 -0.016 0.000 2.457 258 H HA -0.033 4.525 4.556 0.003 0.000 0.294 258 H C 1.294 176.559 175.328 -0.105 0.000 1.064 258 H CA 1.286 57.347 56.048 0.022 0.000 1.330 258 H CB -1.524 28.243 29.762 0.008 0.000 1.395 258 H HN 0.327 nan 8.280 nan 0.000 0.541 259 H N 0.024 118.922 119.070 -0.286 0.000 2.551 259 H HA 0.220 4.778 4.556 0.004 0.000 0.266 259 H C 1.949 177.222 175.328 -0.091 0.000 0.977 259 H CA 0.288 56.225 56.048 -0.185 0.000 1.163 259 H CB 0.432 30.066 29.762 -0.214 0.000 1.381 259 H HN 0.223 nan 8.280 nan 0.000 0.581 260 L N -1.008 120.231 121.223 0.026 0.000 2.556 260 L HA 0.064 4.406 4.340 0.003 0.000 0.226 260 L C 1.111 178.082 176.870 0.167 0.000 1.089 260 L CA 0.224 55.131 54.840 0.111 0.000 0.864 260 L CB 0.631 42.708 42.059 0.030 0.000 1.067 260 L HN 0.151 nan 8.230 nan 0.000 0.477 261 V N -0.661 119.275 119.914 0.038 0.000 3.455 261 V HA 0.188 4.309 4.120 0.003 0.000 0.250 261 V C 0.589 176.655 176.094 -0.046 0.000 1.230 261 V CA 0.365 62.718 62.300 0.089 0.000 1.105 261 V CB 0.726 32.661 31.823 0.187 0.000 0.850 261 V HN 0.082 nan 8.190 nan 0.000 0.461 262 L N 0.487 121.606 121.223 -0.173 0.000 2.354 262 L HA 0.678 5.020 4.340 0.003 0.000 0.269 262 L C -0.465 176.207 176.870 -0.329 0.000 1.005 262 L CA -0.585 54.143 54.840 -0.188 0.000 0.819 262 L CB 2.061 44.065 42.059 -0.092 0.000 1.311 262 L HN 0.349 nan 8.230 nan 0.000 0.423 263 C N -0.802 118.360 119.300 -0.231 0.000 3.235 263 C HA 0.423 4.885 4.460 0.003 0.000 0.351 263 C C 1.595 176.529 174.990 -0.093 0.000 1.520 263 C CA -0.398 58.521 59.018 -0.165 0.000 1.474 263 C CB 1.466 29.154 27.740 -0.085 0.000 2.019 263 C HN 1.048 nan 8.230 nan 0.000 0.446 264 E N 0.722 120.887 120.200 -0.057 0.000 2.118 264 E HA -0.254 4.098 4.350 0.003 0.000 0.195 264 E C 0.836 177.434 176.600 -0.004 0.000 0.992 264 E CA 2.074 58.448 56.400 -0.044 0.000 0.804 264 E CB -0.558 29.190 29.700 0.079 0.000 0.741 264 E HN 0.690 nan 8.360 nan 0.000 0.458 265 D N 1.304 121.728 120.400 0.040 0.000 2.354 265 D HA -0.119 4.522 4.640 0.003 0.000 0.216 265 D C 0.832 177.150 176.300 0.030 0.000 0.970 265 D CA 0.852 54.889 54.000 0.061 0.000 0.905 265 D CB -0.147 40.693 40.800 0.067 0.000 0.903 265 D HN 0.357 nan 8.370 nan 0.000 0.508 266 D N 0.031 120.424 120.400 -0.012 0.000 2.339 266 D HA 0.065 4.706 4.640 0.003 0.000 0.217 266 D C 0.777 176.973 176.300 -0.172 0.000 1.050 266 D CA -0.045 53.946 54.000 -0.014 0.000 0.856 266 D CB 1.047 41.884 40.800 0.061 0.000 0.922 266 D HN 0.278 nan 8.370 nan 0.000 0.518 267 I N 4.027 124.420 120.570 -0.295 0.000 2.347 267 I HA 0.037 4.208 4.170 0.003 0.000 0.294 267 I C -0.917 175.019 176.117 -0.301 0.000 1.090 267 I CA -1.297 59.603 61.300 -0.666 0.000 1.314 267 I CB 1.070 38.560 38.000 -0.850 0.000 1.423 267 I HN -0.236 nan 8.210 nan 0.000 0.503 268 P HA -0.117 nan 4.420 nan 0.000 0.218 268 P C 0.236 177.540 177.300 0.006 0.000 1.148 268 P CA 1.149 64.170 63.100 -0.133 0.000 0.822 268 P CB 0.319 31.935 31.700 -0.140 0.000 0.784 269 S N -2.858 112.840 115.700 -0.004 0.000 2.663 269 S HA 0.515 4.987 4.470 0.003 0.000 0.264 269 S C -0.762 173.917 174.600 0.131 0.000 1.112 269 S CA -0.430 57.852 58.200 0.137 0.000 0.823 269 S CB 0.274 63.534 63.200 0.100 0.000 1.111 269 S HN 0.136 nan 8.310 nan 0.000 0.476 270 A N 0.955 123.868 122.820 0.155 0.000 3.092 270 A HA 0.408 4.730 4.320 0.003 0.000 0.278 270 A C -0.029 177.599 177.584 0.073 0.000 1.956 270 A CA 0.575 52.696 52.037 0.141 0.000 1.501 270 A CB -1.775 17.294 19.000 0.114 0.000 0.977 270 A HN 0.663 nan 8.150 nan 0.000 0.607 271 D N 1.992 122.427 120.400 0.058 0.000 2.392 271 D HA 0.441 5.083 4.640 0.003 0.000 0.228 271 D C -1.841 174.532 176.300 0.122 0.000 1.074 271 D CA -2.127 51.936 54.000 0.105 0.000 0.838 271 D CB 1.496 42.411 40.800 0.192 0.000 1.067 271 D HN 0.061 nan 8.370 nan 0.000 0.511 272 P HA -0.151 nan 4.420 nan 0.000 0.219 272 P C 0.474 177.736 177.300 -0.064 0.000 1.144 272 P CA 0.825 63.896 63.100 -0.048 0.000 0.806 272 P CB 0.168 31.817 31.700 -0.086 0.000 0.771 273 N N -2.003 116.674 118.700 -0.039 0.000 2.515 273 N HA 0.027 4.769 4.740 0.003 0.000 0.191 273 N C 0.532 175.791 175.510 -0.418 0.000 1.182 273 N CA 0.718 53.641 53.050 -0.211 0.000 0.879 273 N CB -0.225 38.107 38.487 -0.258 0.000 0.984 273 N HN 0.299 nan 8.380 nan 0.000 0.453 274 F N 0.142 119.980 119.950 -0.187 0.000 2.746 274 F HA 0.239 4.767 4.527 0.002 0.000 0.320 274 F C 0.875 176.559 175.800 -0.194 0.000 1.097 274 F CA -0.413 57.452 58.000 -0.225 0.000 1.195 274 F CB 0.747 39.590 39.000 -0.263 0.000 1.056 274 F HN -0.260 nan 8.300 nan 0.000 0.562 275 K N 3.600 123.988 120.400 -0.019 0.000 2.264 275 K HA 0.413 4.735 4.320 0.003 0.000 0.277 275 K C -0.375 176.270 176.600 0.074 0.000 1.067 275 K CA -0.310 55.969 56.287 -0.013 0.000 0.900 275 K CB 0.402 32.822 32.500 -0.133 0.000 1.124 275 K HN 0.081 nan 8.250 nan 0.000 0.469 276 M N 1.539 121.281 119.600 0.237 0.000 2.683 276 M HA 0.457 4.939 4.480 0.003 0.000 0.274 276 M C -1.974 174.484 176.300 0.264 0.000 1.272 276 M CA -0.792 54.691 55.300 0.304 0.000 0.833 276 M CB 1.434 34.091 32.600 0.095 0.000 1.708 276 M HN 0.368 nan 8.290 nan 0.000 0.463 277 N N 2.439 121.142 118.700 0.005 0.000 2.399 277 N HA 0.626 5.368 4.740 0.003 0.000 0.280 277 N C -2.930 172.424 175.510 -0.259 0.000 1.008 277 N CA -0.846 52.047 53.050 -0.262 0.000 0.894 277 N CB 2.390 40.499 38.487 -0.629 0.000 1.273 277 N HN 0.517 nan 8.380 nan 0.000 0.486 278 P HA 0.332 nan 4.420 nan 0.000 0.274 278 P C -2.748 174.626 177.300 0.123 0.000 1.237 278 P CA -0.949 62.083 63.100 -0.113 0.000 0.793 278 P CB 0.747 32.356 31.700 -0.152 0.000 0.977 279 P HA 0.212 nan 4.420 nan 0.000 0.279 279 P C -0.348 177.027 177.300 0.126 0.000 1.282 279 P CA -0.343 62.838 63.100 0.136 0.000 0.788 279 P CB 0.739 32.520 31.700 0.135 0.000 1.139 280 L N 0.866 122.068 121.223 -0.035 0.000 2.315 280 L HA 0.293 4.635 4.340 0.003 0.000 0.283 280 L C 1.474 178.275 176.870 -0.116 0.000 1.089 280 L CA -0.171 54.592 54.840 -0.128 0.000 0.833 280 L CB 0.012 41.970 42.059 -0.170 0.000 1.170 280 L HN 0.302 nan 8.230 nan 0.000 0.442 281 R N 1.671 122.051 120.500 -0.200 0.000 2.603 281 R HA 0.517 4.858 4.340 0.003 0.000 0.225 281 R C 0.542 176.692 176.300 -0.249 0.000 1.300 281 R CA -0.639 55.126 56.100 -0.558 0.000 1.075 281 R CB 0.245 30.067 30.300 -0.797 0.000 1.663 281 R HN 0.689 nan 8.270 nan 0.000 0.546 282 G N 0.439 109.108 108.800 -0.218 0.000 2.771 282 G HA2 -0.129 3.833 3.960 0.003 0.000 0.242 282 G HA3 -0.129 3.833 3.960 0.003 0.000 0.242 282 G C 0.566 175.493 174.900 0.045 0.000 1.233 282 G CA -0.163 44.947 45.100 0.017 0.000 0.858 282 G HN 0.686 nan 8.290 nan 0.000 0.591 283 K N -0.492 119.959 120.400 0.086 0.000 2.365 283 K HA -0.005 4.316 4.320 0.003 0.000 0.199 283 K C 1.746 178.402 176.600 0.093 0.000 1.045 283 K CA 1.376 57.741 56.287 0.130 0.000 0.962 283 K CB 0.108 32.678 32.500 0.117 0.000 0.759 283 K HN 0.434 nan 8.250 nan 0.000 0.469 284 E N 1.853 122.091 120.200 0.062 0.000 2.106 284 E HA -0.151 4.200 4.350 0.003 0.000 0.192 284 E C 1.389 178.008 176.600 0.033 0.000 0.984 284 E CA 1.511 57.934 56.400 0.039 0.000 0.806 284 E CB 0.007 29.732 29.700 0.041 0.000 0.750 284 E HN 0.311 nan 8.360 nan 0.000 0.458 285 D N -1.012 119.409 120.400 0.037 0.000 2.123 285 D HA -0.157 4.485 4.640 0.003 0.000 0.200 285 D C 1.791 178.137 176.300 0.076 0.000 0.976 285 D CA 1.012 55.028 54.000 0.026 0.000 0.831 285 D CB -0.398 40.386 40.800 -0.026 0.000 0.974 285 D HN 0.450 nan 8.370 nan 0.000 0.469 286 H N 1.402 120.465 119.070 -0.013 0.000 2.319 286 H HA -0.099 4.458 4.556 0.003 0.000 0.299 286 H C 1.628 176.955 175.328 -0.002 0.000 1.092 286 H CA 1.387 57.435 56.048 0.000 0.000 1.302 286 H CB 0.368 30.136 29.762 0.008 0.000 1.373 286 H HN 0.134 nan 8.280 nan 0.000 0.497 287 E N 0.307 120.433 120.200 -0.123 0.000 2.153 287 E HA -0.157 4.195 4.350 0.003 0.000 0.194 287 E C 2.375 178.918 176.600 -0.096 0.000 0.988 287 E CA 0.632 56.920 56.400 -0.186 0.000 0.811 287 E CB -0.038 29.598 29.700 -0.107 0.000 0.746 287 E HN 0.548 nan 8.360 nan 0.000 0.466 288 A N 1.300 124.097 122.820 -0.038 0.000 1.873 288 A HA -0.149 4.173 4.320 0.003 0.000 0.215 288 A C 2.211 179.780 177.584 -0.026 0.000 1.186 288 A CA 0.999 53.022 52.037 -0.023 0.000 0.616 288 A CB -0.632 18.364 19.000 -0.006 0.000 0.823 288 A HN 0.119 nan 8.150 nan 0.000 0.442 289 L N -0.211 121.007 121.223 -0.009 0.000 2.042 289 L HA -0.196 4.145 4.340 0.003 0.000 0.210 289 L C 2.371 179.217 176.870 -0.040 0.000 1.076 289 L CA 0.873 55.706 54.840 -0.011 0.000 0.749 289 L CB -0.580 41.504 42.059 0.040 0.000 0.893 289 L HN 0.311 nan 8.230 nan 0.000 0.432 290 I N -0.138 120.399 120.570 -0.056 0.000 2.315 290 I HA -0.230 3.942 4.170 0.003 0.000 0.248 290 I C 2.547 178.624 176.117 -0.066 0.000 1.117 290 I CA 1.311 62.561 61.300 -0.082 0.000 1.404 290 I CB -0.981 36.932 38.000 -0.145 0.000 1.071 290 I HN 0.300 nan 8.210 nan 0.000 0.419 291 E N 1.258 121.424 120.200 -0.057 0.000 2.152 291 E HA -0.091 4.261 4.350 0.003 0.000 0.192 291 E C 2.251 178.838 176.600 -0.021 0.000 0.983 291 E CA 1.301 57.679 56.400 -0.035 0.000 0.818 291 E CB -0.481 29.200 29.700 -0.032 0.000 0.758 291 E HN 0.392 nan 8.360 nan 0.000 0.467 292 G N 0.933 109.717 108.800 -0.028 0.000 2.421 292 G HA2 -0.175 3.787 3.960 0.003 0.000 0.217 292 G HA3 -0.175 3.787 3.960 0.003 0.000 0.217 292 G C 1.425 176.313 174.900 -0.020 0.000 1.143 292 G CA 0.543 45.631 45.100 -0.019 0.000 0.784 292 G HN 0.333 nan 8.290 nan 0.000 0.541 293 L N 0.266 121.452 121.223 -0.062 0.000 2.141 293 L HA 0.187 4.529 4.340 0.003 0.000 0.209 293 L C 2.490 179.373 176.870 0.022 0.000 1.094 293 L CA 1.288 56.053 54.840 -0.125 0.000 0.763 293 L CB -0.443 41.455 42.059 -0.268 0.000 0.908 293 L HN 0.221 nan 8.230 nan 0.000 0.437 294 L N -0.006 121.235 121.223 0.031 0.000 2.341 294 L HA -0.088 4.254 4.340 0.003 0.000 0.214 294 L C 1.827 178.743 176.870 0.075 0.000 1.115 294 L CA 0.862 55.748 54.840 0.078 0.000 0.820 294 L CB -0.277 41.803 42.059 0.036 0.000 0.944 294 L HN 0.356 nan 8.230 nan 0.000 0.452 295 D N -1.291 119.141 120.400 0.053 0.000 2.369 295 D HA 0.054 4.696 4.640 0.003 0.000 0.211 295 D C 1.388 177.719 176.300 0.053 0.000 1.077 295 D CA 0.885 54.911 54.000 0.043 0.000 0.842 295 D CB 0.909 41.723 40.800 0.023 0.000 0.947 295 D HN 0.212 nan 8.370 nan 0.000 0.509 296 G N 0.176 109.025 108.800 0.082 0.000 2.232 296 G HA2 -0.332 3.629 3.960 0.003 0.000 0.226 296 G HA3 -0.332 3.629 3.960 0.003 0.000 0.226 296 G C 1.245 176.185 174.900 0.066 0.000 0.996 296 G CA 0.492 45.645 45.100 0.087 0.000 0.626 296 G HN 0.324 nan 8.290 nan 0.000 0.509 297 T N 0.831 115.410 114.554 0.041 0.000 2.759 297 T HA 0.063 4.415 4.350 0.003 0.000 0.269 297 T C 1.265 175.978 174.700 0.022 0.000 1.042 297 T CA 1.333 63.447 62.100 0.024 0.000 1.140 297 T CB -0.016 68.858 68.868 0.009 0.000 0.864 297 T HN 0.482 nan 8.240 nan 0.000 0.455 298 I N 1.955 122.539 120.570 0.023 0.000 2.312 298 I HA 0.172 4.344 4.170 0.003 0.000 0.290 298 I C 0.571 176.745 176.117 0.094 0.000 1.008 298 I CA -0.453 60.853 61.300 0.010 0.000 1.226 298 I CB 1.596 39.558 38.000 -0.064 0.000 1.371 298 I HN 0.046 nan 8.210 nan 0.000 0.468 299 D N 6.681 127.160 120.400 0.133 0.000 2.162 299 D HA 0.030 4.672 4.640 0.003 0.000 0.203 299 D C 0.531 177.040 176.300 0.349 0.000 0.967 299 D CA 1.322 55.456 54.000 0.222 0.000 0.840 299 D CB 0.428 41.325 40.800 0.162 0.000 0.972 299 D HN 0.529 nan 8.370 nan 0.000 0.482 300 M N -1.164 118.601 119.600 0.274 0.000 2.813 300 M HA 0.460 4.942 4.480 0.003 0.000 0.270 300 M C -1.729 174.661 176.300 0.150 0.000 1.267 300 M CA -0.843 54.652 55.300 0.324 0.000 0.822 300 M CB 2.480 35.272 32.600 0.320 0.000 1.671 300 M HN -0.368 nan 8.290 nan 0.000 0.468 301 I N 1.288 121.958 120.570 0.166 0.000 2.441 301 I HA 0.837 5.008 4.170 0.003 0.000 0.295 301 I C -0.589 175.629 176.117 0.168 0.000 0.994 301 I CA -0.793 60.561 61.300 0.090 0.000 1.144 301 I CB 2.030 40.053 38.000 0.039 0.000 1.314 301 I HN 0.888 nan 8.210 nan 0.000 0.445 302 A N 2.902 125.805 122.820 0.139 0.000 2.449 302 A HA 0.554 4.875 4.320 0.003 0.000 0.302 302 A C 0.464 178.099 177.584 0.084 0.000 1.048 302 A CA -0.305 51.826 52.037 0.158 0.000 0.708 302 A CB 1.431 20.552 19.000 0.201 0.000 1.274 302 A HN 0.817 nan 8.150 nan 0.000 0.410 303 T N -1.340 113.251 114.554 0.061 0.000 2.812 303 T HA 0.029 4.381 4.350 0.003 0.000 0.264 303 T C 0.610 175.280 174.700 -0.051 0.000 1.042 303 T CA 1.449 63.559 62.100 0.016 0.000 1.140 303 T CB -0.329 68.500 68.868 -0.064 0.000 0.870 303 T HN 1.291 nan 8.240 nan 0.000 0.445 304 D N 1.037 121.296 120.400 -0.235 0.000 2.739 304 D HA -0.211 4.430 4.640 0.003 0.000 0.240 304 D C -0.344 175.810 176.300 -0.244 0.000 1.114 304 D CA 0.463 54.185 54.000 -0.463 0.000 0.695 304 D CB -2.500 38.051 40.800 -0.415 0.000 1.078 304 D HN 0.850 nan 8.370 nan 0.000 0.434 305 H N 0.248 119.045 119.070 -0.455 0.000 3.248 305 H HA 0.338 4.896 4.556 0.002 0.000 0.258 305 H C 0.157 175.321 175.328 -0.272 0.000 0.923 305 H CA 1.283 57.003 56.048 -0.547 0.000 1.416 305 H CB 0.075 29.116 29.762 -1.203 0.000 1.523 305 H HN 0.316 nan 8.280 nan 0.000 0.528 306 A N 8.144 130.688 122.820 -0.460 0.000 3.047 306 A HA 0.300 4.621 4.320 0.003 0.000 0.337 306 A C -2.571 174.684 177.584 -0.548 0.000 1.143 306 A CA -1.560 50.258 52.037 -0.366 0.000 0.905 306 A CB -0.037 18.859 19.000 -0.173 0.000 1.088 306 A HN 0.597 nan 8.150 nan 0.000 0.488 307 P HA 0.192 nan 4.420 nan 0.000 0.269 307 P C -0.738 176.236 177.300 -0.544 0.000 1.209 307 P CA 0.700 63.483 63.100 -0.528 0.000 0.776 307 P CB 0.956 32.416 31.700 -0.400 0.000 0.876 308 H N -0.680 118.273 119.070 -0.194 0.000 2.990 308 H HA 0.345 4.903 4.556 0.002 0.000 0.336 308 H C -0.104 175.151 175.328 -0.121 0.000 1.306 308 H CA -0.256 55.696 56.048 -0.160 0.000 1.118 308 H CB 1.951 31.626 29.762 -0.145 0.000 1.856 308 H HN 0.368 nan 8.280 nan 0.000 0.538 309 T N -1.869 112.729 114.554 0.073 0.000 2.929 309 T HA 0.548 4.900 4.350 0.003 0.000 0.284 309 T C 1.286 175.990 174.700 0.006 0.000 1.014 309 T CA -0.173 61.945 62.100 0.029 0.000 1.051 309 T CB 1.726 70.628 68.868 0.057 0.000 1.028 309 T HN 0.611 nan 8.240 nan 0.000 0.485 310 A N 1.120 123.935 122.820 -0.008 0.000 1.940 310 A HA -0.064 4.258 4.320 0.003 0.000 0.219 310 A C 2.049 179.620 177.584 -0.023 0.000 1.176 310 A CA 1.651 53.673 52.037 -0.024 0.000 0.631 310 A CB -1.001 17.985 19.000 -0.022 0.000 0.814 310 A HN 0.921 nan 8.150 nan 0.000 0.446 311 E N 0.285 120.481 120.200 -0.006 0.000 2.160 311 E HA -0.172 4.179 4.350 0.003 0.000 0.195 311 E C 1.876 178.462 176.600 -0.023 0.000 0.991 311 E CA 1.659 58.055 56.400 -0.007 0.000 0.810 311 E CB -0.210 29.497 29.700 0.011 0.000 0.742 311 E HN 0.808 nan 8.360 nan 0.000 0.466 312 E N 0.198 120.380 120.200 -0.029 0.000 2.076 312 E HA -0.040 4.312 4.350 0.003 0.000 0.190 312 E C 1.650 178.177 176.600 -0.121 0.000 0.979 312 E CA 0.619 56.976 56.400 -0.071 0.000 0.807 312 E CB 0.092 29.746 29.700 -0.077 0.000 0.761 312 E HN 0.011 nan 8.360 nan 0.000 0.454 313 K N 0.815 121.143 120.400 -0.121 0.000 2.365 313 K HA 0.056 4.377 4.320 0.003 0.000 0.199 313 K C 1.964 178.511 176.600 -0.088 0.000 1.045 313 K CA 0.713 56.921 56.287 -0.132 0.000 0.962 313 K CB -0.137 32.294 32.500 -0.116 0.000 0.759 313 K HN 0.073 nan 8.250 nan 0.000 0.469 314 A N 2.489 125.270 122.820 -0.064 0.000 1.892 314 A HA -0.209 4.113 4.320 0.003 0.000 0.218 314 A C 1.383 178.941 177.584 -0.044 0.000 1.188 314 A CA 1.082 53.093 52.037 -0.044 0.000 0.631 314 A CB -0.633 18.348 19.000 -0.032 0.000 0.822 314 A HN 0.555 nan 8.150 nan 0.000 0.447 315 Q N -0.432 119.335 119.800 -0.055 0.000 2.454 315 Q HA 0.412 4.753 4.340 0.003 0.000 0.247 315 Q C 0.643 176.608 176.000 -0.059 0.000 1.028 315 Q CA -0.456 55.316 55.803 -0.052 0.000 0.910 315 Q CB -0.001 28.703 28.738 -0.057 0.000 1.276 315 Q HN 0.369 nan 8.270 nan 0.000 0.489 316 G N 1.035 109.807 108.800 -0.046 0.000 2.614 316 G HA2 -0.047 3.915 3.960 0.003 0.000 0.229 316 G HA3 -0.047 3.915 3.960 0.003 0.000 0.229 316 G C 0.864 175.723 174.900 -0.070 0.000 1.232 316 G CA 0.166 45.241 45.100 -0.042 0.000 0.857 316 G HN 0.887 nan 8.290 nan 0.000 0.560 317 I N -1.477 119.058 120.570 -0.058 0.000 2.423 317 I HA -0.152 4.020 4.170 0.003 0.000 0.254 317 I C 1.942 177.978 176.117 -0.135 0.000 1.151 317 I CA 1.804 63.046 61.300 -0.097 0.000 1.421 317 I CB -0.338 37.633 38.000 -0.049 0.000 1.079 317 I HN 0.631 nan 8.210 nan 0.000 0.431 318 E N 1.407 121.557 120.200 -0.083 0.000 2.106 318 E HA -0.148 4.204 4.350 0.003 0.000 0.192 318 E C 2.217 178.749 176.600 -0.113 0.000 0.984 318 E CA 0.989 57.341 56.400 -0.080 0.000 0.806 318 E CB -0.093 29.587 29.700 -0.035 0.000 0.750 318 E HN 0.581 nan 8.360 nan 0.000 0.458 319 R N 0.905 121.341 120.500 -0.107 0.000 2.090 319 R HA 0.193 4.535 4.340 0.003 0.000 0.219 319 R C 1.230 177.430 176.300 -0.166 0.000 1.100 319 R CA 0.558 56.593 56.100 -0.109 0.000 0.991 319 R CB -0.880 29.374 30.300 -0.077 0.000 0.893 319 R HN 0.029 nan 8.270 nan 0.000 0.443 320 A N 4.427 127.131 122.820 -0.193 0.000 2.577 320 A HA 0.147 4.468 4.320 0.003 0.000 0.233 320 A C -1.851 175.500 177.584 -0.388 0.000 1.076 320 A CA -0.525 51.358 52.037 -0.256 0.000 0.767 320 A CB -0.440 18.421 19.000 -0.232 0.000 1.017 320 A HN 0.085 nan 8.150 nan 0.000 0.511 321 P HA 0.459 nan 4.420 nan 0.000 0.279 321 P C -0.911 176.081 177.300 -0.514 0.000 1.276 321 P CA -0.310 62.491 63.100 -0.499 0.000 0.801 321 P CB 0.498 31.807 31.700 -0.652 0.000 1.127 322 F N -0.660 119.215 119.950 -0.125 0.000 2.404 322 F HA 0.650 5.180 4.527 0.004 0.000 0.339 322 F C 1.204 177.022 175.800 0.029 0.000 1.105 322 F CA 0.598 58.567 58.000 -0.053 0.000 1.087 322 F CB 1.311 40.298 39.000 -0.022 0.000 1.143 322 F HN 0.610 nan 8.300 nan 0.000 0.491 323 G N 2.588 111.488 108.800 0.168 0.000 2.351 323 G HA2 0.369 4.330 3.960 0.003 0.000 0.472 323 G HA3 0.369 4.330 3.960 0.003 0.000 0.472 323 G C -2.236 172.640 174.900 -0.041 0.000 1.570 323 G CA -0.962 44.189 45.100 0.084 0.000 0.921 323 G HN 0.461 nan 8.290 nan 0.000 0.674 324 I N 1.140 121.599 120.570 -0.185 0.000 2.656 324 I HA 0.586 4.758 4.170 0.003 0.000 0.292 324 I C 0.809 176.741 176.117 -0.307 0.000 1.144 324 I CA -0.411 60.729 61.300 -0.267 0.000 1.038 324 I CB 2.412 40.167 38.000 -0.408 0.000 1.244 324 I HN 0.887 nan 8.210 nan 0.000 0.420 325 T N 1.416 115.816 114.554 -0.257 0.000 2.918 325 T HA 0.583 4.934 4.350 0.003 0.000 0.302 325 T C 0.731 175.401 174.700 -0.050 0.000 1.045 325 T CA 0.116 62.065 62.100 -0.253 0.000 1.114 325 T CB 1.360 70.217 68.868 -0.020 0.000 0.965 325 T HN 0.860 nan 8.240 nan 0.000 0.540 326 G N -0.227 108.620 108.800 0.077 0.000 3.531 326 G HA2 0.183 4.145 3.960 0.003 0.000 0.212 326 G HA3 0.183 4.145 3.960 0.003 0.000 0.212 326 G C 0.816 175.764 174.900 0.080 0.000 1.146 326 G CA -0.494 44.618 45.100 0.021 0.000 0.916 326 G HN 0.691 nan 8.290 nan 0.000 0.637 327 F N 1.733 121.673 119.950 -0.017 0.000 2.043 327 F HA -0.144 4.384 4.527 0.002 0.000 0.297 327 F C 2.448 178.210 175.800 -0.064 0.000 1.118 327 F CA 1.499 59.366 58.000 -0.222 0.000 1.202 327 F CB 0.227 38.936 39.000 -0.484 0.000 0.965 327 F HN 0.155 nan 8.300 nan 0.000 0.482 328 E N -1.069 119.152 120.200 0.034 0.000 2.512 328 E HA -0.042 4.310 4.350 0.003 0.000 0.195 328 E C 1.208 177.703 176.600 -0.175 0.000 1.083 328 E CA 0.581 56.863 56.400 -0.197 0.000 0.873 328 E CB 0.067 29.400 29.700 -0.611 0.000 0.897 328 E HN 0.358 nan 8.360 nan 0.000 0.514 329 T N -0.232 114.270 114.554 -0.087 0.000 3.085 329 T HA 0.142 4.493 4.350 0.003 0.000 0.241 329 T C 1.861 176.436 174.700 -0.208 0.000 0.988 329 T CA 0.391 62.381 62.100 -0.185 0.000 1.117 329 T CB -0.049 68.689 68.868 -0.216 0.000 0.978 329 T HN 0.212 nan 8.240 nan 0.000 0.454 330 A N 2.048 124.832 122.820 -0.059 0.000 2.030 330 A HA -0.318 4.003 4.320 0.003 0.000 0.266 330 A C 1.802 179.353 177.584 -0.054 0.000 2.529 330 A CA 2.631 54.681 52.037 0.020 0.000 0.955 330 A CB -1.540 17.648 19.000 0.313 0.000 0.765 330 A HN 0.448 nan 8.150 nan 0.000 0.502 331 F N 1.790 121.651 119.950 -0.148 0.000 2.051 331 F HA -0.076 4.453 4.527 0.003 0.000 0.296 331 F C -0.006 175.656 175.800 -0.229 0.000 1.122 331 F CA 2.516 60.406 58.000 -0.182 0.000 1.201 331 F CB -0.744 38.118 39.000 -0.230 0.000 0.978 331 F HN 0.233 nan 8.300 nan 0.000 0.472 332 P HA -0.210 nan 4.420 nan 0.000 0.216 332 P C 2.155 179.267 177.300 -0.314 0.000 1.150 332 P CA 1.405 64.239 63.100 -0.442 0.000 0.837 332 P CB -0.337 30.543 31.700 -1.366 0.000 0.786 333 L N -0.360 120.662 121.223 -0.334 0.000 2.056 333 L HA -0.086 4.256 4.340 0.003 0.000 0.207 333 L C 2.427 179.191 176.870 -0.176 0.000 1.078 333 L CA 1.716 56.401 54.840 -0.258 0.000 0.749 333 L CB -1.347 40.431 42.059 -0.468 0.000 0.901 333 L HN -0.043 nan 8.230 nan 0.000 0.433 334 L N -1.655 119.430 121.223 -0.229 0.000 2.217 334 L HA -0.223 4.118 4.340 0.003 0.000 0.211 334 L C 2.479 179.221 176.870 -0.214 0.000 1.107 334 L CA 0.828 55.545 54.840 -0.206 0.000 0.783 334 L CB -0.630 41.286 42.059 -0.238 0.000 0.919 334 L HN 0.246 nan 8.230 nan 0.000 0.442 335 Y N 0.487 120.532 120.300 -0.424 0.000 2.373 335 Y HA -0.178 4.373 4.550 0.002 0.000 0.293 335 Y C 2.449 178.266 175.900 -0.139 0.000 1.129 335 Y CA 1.609 59.502 58.100 -0.347 0.000 1.226 335 Y CB 0.042 38.263 38.460 -0.398 0.000 1.000 335 Y HN 0.014 nan 8.280 nan 0.000 0.549 336 T N 0.067 114.578 114.554 -0.071 0.000 2.852 336 T HA -0.064 4.288 4.350 0.003 0.000 0.256 336 T C 1.143 175.819 174.700 -0.040 0.000 1.038 336 T CA 1.486 63.561 62.100 -0.042 0.000 1.141 336 T CB -0.154 68.770 68.868 0.094 0.000 0.869 336 T HN 0.313 nan 8.240 nan 0.000 0.439 337 N N 0.232 118.940 118.700 0.013 0.000 2.336 337 N HA 0.246 4.987 4.740 0.003 0.000 0.189 337 N C 0.843 176.358 175.510 0.009 0.000 1.113 337 N CA 0.182 53.267 53.050 0.059 0.000 0.858 337 N CB 0.246 38.839 38.487 0.176 0.000 0.970 337 N HN 0.138 nan 8.380 nan 0.000 0.471 338 L N -1.065 120.121 121.223 -0.062 0.000 2.675 338 L HA 0.252 4.593 4.340 0.003 0.000 0.178 338 L C 1.801 178.604 176.870 -0.111 0.000 1.135 338 L CA 0.537 55.337 54.840 -0.067 0.000 0.855 338 L CB -0.591 41.426 42.059 -0.071 0.000 1.235 338 L HN -0.150 nan 8.230 nan 0.000 0.499 339 V N -0.131 119.665 119.914 -0.196 0.000 2.270 339 V HA -0.213 3.909 4.120 0.003 0.000 0.245 339 V C 2.419 178.340 176.094 -0.290 0.000 1.043 339 V CA 1.667 63.821 62.300 -0.245 0.000 1.014 339 V CB -0.465 31.146 31.823 -0.353 0.000 0.645 339 V HN 0.315 nan 8.190 nan 0.000 0.447 340 K N 0.413 120.557 120.400 -0.427 0.000 2.211 340 K HA -0.143 4.178 4.320 0.003 0.000 0.203 340 K C 1.958 178.470 176.600 -0.147 0.000 1.050 340 K CA 1.173 57.274 56.287 -0.311 0.000 0.945 340 K CB -0.224 32.085 32.500 -0.318 0.000 0.732 340 K HN 0.215 nan 8.250 nan 0.000 0.451 341 K N -1.435 118.895 120.400 -0.116 0.000 2.365 341 K HA 0.082 4.403 4.320 0.003 0.000 0.197 341 K C 0.961 177.533 176.600 -0.045 0.000 1.042 341 K CA 0.989 57.243 56.287 -0.054 0.000 0.987 341 K CB 0.273 32.759 32.500 -0.024 0.000 0.779 341 K HN 0.289 nan 8.250 nan 0.000 0.484 342 G N 0.024 108.787 108.800 -0.061 0.000 2.279 342 G HA2 -0.280 3.681 3.960 0.003 0.000 0.223 342 G HA3 -0.280 3.681 3.960 0.003 0.000 0.223 342 G C 1.065 175.947 174.900 -0.030 0.000 1.015 342 G CA 0.244 45.319 45.100 -0.041 0.000 0.621 342 G HN 0.229 nan 8.290 nan 0.000 0.506 343 I N 1.639 122.192 120.570 -0.028 0.000 2.236 343 I HA -0.044 4.127 4.170 0.003 0.000 0.249 343 I C 1.563 177.677 176.117 -0.005 0.000 1.102 343 I CA 2.159 63.448 61.300 -0.019 0.000 1.365 343 I CB -0.356 37.632 38.000 -0.020 0.000 1.051 343 I HN 0.614 nan 8.210 nan 0.000 0.420 344 I N -3.562 117.005 120.570 -0.005 0.000 3.102 344 I HA 0.417 4.589 4.170 0.003 0.000 0.310 344 I C -0.120 176.003 176.117 0.011 0.000 1.246 344 I CA -0.934 60.383 61.300 0.029 0.000 0.979 344 I CB 2.102 40.150 38.000 0.081 0.000 1.267 344 I HN -0.177 nan 8.210 nan 0.000 0.451 345 T N 0.816 115.387 114.554 0.029 0.000 2.899 345 T HA 0.256 4.608 4.350 0.003 0.000 0.284 345 T C 1.021 175.745 174.700 0.040 0.000 1.004 345 T CA -0.820 61.291 62.100 0.018 0.000 1.043 345 T CB 1.602 70.477 68.868 0.012 0.000 1.013 345 T HN 0.740 nan 8.240 nan 0.000 0.518 346 L N 0.530 121.789 121.223 0.061 0.000 2.127 346 L HA -0.078 4.263 4.340 0.003 0.000 0.211 346 L C 2.072 178.995 176.870 0.088 0.000 1.089 346 L CA 2.065 56.980 54.840 0.126 0.000 0.757 346 L CB -1.317 40.855 42.059 0.189 0.000 0.899 346 L HN 0.778 nan 8.230 nan 0.000 0.434 347 E N 0.006 120.226 120.200 0.034 0.000 2.110 347 E HA -0.215 4.136 4.350 0.003 0.000 0.193 347 E C 2.212 178.786 176.600 -0.043 0.000 0.988 347 E CA 1.298 57.691 56.400 -0.012 0.000 0.804 347 E CB -0.174 29.502 29.700 -0.041 0.000 0.745 347 E HN 0.613 nan 8.360 nan 0.000 0.458 348 Q N -0.250 119.531 119.800 -0.032 0.000 2.083 348 Q HA -0.062 4.280 4.340 0.003 0.000 0.198 348 Q C 2.178 178.191 176.000 0.021 0.000 0.969 348 Q CA 0.796 56.535 55.803 -0.106 0.000 0.838 348 Q CB -0.174 28.582 28.738 0.030 0.000 0.900 348 Q HN 0.209 nan 8.270 nan 0.000 0.436 349 L N 1.175 122.493 121.223 0.158 0.000 1.990 349 L HA -0.213 4.128 4.340 0.003 0.000 0.213 349 L C 1.987 178.968 176.870 0.185 0.000 1.072 349 L CA 1.751 56.711 54.840 0.200 0.000 0.755 349 L CB -0.525 41.559 42.059 0.043 0.000 0.889 349 L HN 0.204 nan 8.230 nan 0.000 0.432 350 I N -0.650 120.010 120.570 0.150 0.000 2.118 350 I HA -0.383 3.788 4.170 0.003 0.000 0.241 350 I C 2.627 178.777 176.117 0.055 0.000 1.070 350 I CA 1.828 63.210 61.300 0.136 0.000 1.327 350 I CB -0.610 37.441 38.000 0.084 0.000 1.034 350 I HN 0.438 nan 8.210 nan 0.000 0.405 351 Q N 0.268 120.039 119.800 -0.047 0.000 2.112 351 Q HA -0.222 4.120 4.340 0.003 0.000 0.206 351 Q C 2.183 178.134 176.000 -0.083 0.000 0.987 351 Q CA 1.789 57.512 55.803 -0.134 0.000 0.858 351 Q CB -0.336 28.221 28.738 -0.303 0.000 0.905 351 Q HN 0.498 nan 8.270 nan 0.000 0.420 352 F N -0.078 119.899 119.950 0.044 0.000 2.664 352 F HA -0.088 4.440 4.527 0.001 0.000 0.297 352 F C 1.381 177.228 175.800 0.077 0.000 1.164 352 F CA 0.448 58.481 58.000 0.055 0.000 1.472 352 F CB 0.295 39.320 39.000 0.041 0.000 1.108 352 F HN 0.044 nan 8.300 nan 0.000 0.596 353 L N -1.325 120.029 121.223 0.217 0.000 3.259 353 L HA 0.157 4.499 4.340 0.003 0.000 0.292 353 L C 1.193 178.120 176.870 0.095 0.000 1.219 353 L CA 0.246 55.185 54.840 0.165 0.000 1.035 353 L CB 0.194 42.332 42.059 0.131 0.000 1.424 353 L HN 0.107 nan 8.230 nan 0.000 0.603 354 T N -3.921 110.679 114.554 0.076 0.000 3.359 354 T HA 0.022 4.374 4.350 0.003 0.000 0.160 354 T C 1.334 176.062 174.700 0.047 0.000 0.924 354 T CA 0.420 62.545 62.100 0.042 0.000 0.951 354 T CB -0.111 68.760 68.868 0.005 0.000 1.404 354 T HN 0.193 nan 8.240 nan 0.000 0.309 355 E N 1.731 121.942 120.200 0.018 0.000 2.106 355 E HA -0.026 4.325 4.350 0.003 0.000 0.192 355 E C 2.151 178.764 176.600 0.022 0.000 0.984 355 E CA 0.750 57.158 56.400 0.013 0.000 0.806 355 E CB -0.268 29.422 29.700 -0.016 0.000 0.750 355 E HN 0.468 nan 8.360 nan 0.000 0.458 356 K N 0.714 121.122 120.400 0.014 0.000 2.025 356 K HA -0.049 4.273 4.320 0.003 0.000 0.207 356 K C -0.515 176.144 176.600 0.099 0.000 1.049 356 K CA 1.509 57.816 56.287 0.033 0.000 0.933 356 K CB -0.696 31.818 32.500 0.024 0.000 0.714 356 K HN 0.153 nan 8.250 nan 0.000 0.438 357 P HA -0.145 nan 4.420 nan 0.000 0.216 357 P C 0.964 178.432 177.300 0.280 0.000 1.153 357 P CA 1.526 64.771 63.100 0.242 0.000 0.848 357 P CB 0.062 31.904 31.700 0.237 0.000 0.787 358 A N -0.090 122.843 122.820 0.187 0.000 1.873 358 A HA -0.205 4.117 4.320 0.003 0.000 0.215 358 A C 1.928 179.602 177.584 0.149 0.000 1.186 358 A CA 2.070 54.215 52.037 0.180 0.000 0.616 358 A CB -1.439 17.624 19.000 0.106 0.000 0.823 358 A HN 0.086 nan 8.150 nan 0.000 0.442 359 D N -0.379 120.065 120.400 0.073 0.000 2.097 359 D HA -0.091 4.551 4.640 0.003 0.000 0.195 359 D C 1.903 178.176 176.300 -0.045 0.000 0.989 359 D CA 1.815 55.824 54.000 0.014 0.000 0.827 359 D CB -0.981 39.811 40.800 -0.013 0.000 0.966 359 D HN 0.354 nan 8.370 nan 0.000 0.456 360 T N -0.205 114.289 114.554 -0.101 0.000 2.869 360 T HA -0.161 4.190 4.350 0.003 0.000 0.270 360 T C 0.925 175.287 174.700 -0.564 0.000 1.082 360 T CA 0.895 62.782 62.100 -0.356 0.000 1.123 360 T CB -0.183 68.414 68.868 -0.452 0.000 0.856 360 T HN 0.140 nan 8.240 nan 0.000 0.499 361 F N -0.426 119.556 119.950 0.052 0.000 2.746 361 F HA 0.432 4.963 4.527 0.006 0.000 0.320 361 F C 1.385 177.180 175.800 -0.007 0.000 1.097 361 F CA -0.632 57.371 58.000 0.004 0.000 1.195 361 F CB 0.296 39.291 39.000 -0.008 0.000 1.056 361 F HN 0.105 nan 8.300 nan 0.000 0.562 362 G N 2.356 111.230 108.800 0.123 0.000 2.392 362 G HA2 -0.252 3.710 3.960 0.003 0.000 0.290 362 G HA3 -0.252 3.710 3.960 0.003 0.000 0.290 362 G C -0.638 174.325 174.900 0.105 0.000 1.032 362 G CA -0.207 44.941 45.100 0.080 0.000 1.269 362 G HN 0.292 nan 8.290 nan 0.000 0.511 363 L N 0.407 121.703 121.223 0.120 0.000 2.365 363 L HA 0.437 4.779 4.340 0.003 0.000 0.273 363 L C 0.273 177.184 176.870 0.068 0.000 1.000 363 L CA -1.078 53.827 54.840 0.108 0.000 0.819 363 L CB 1.776 43.922 42.059 0.145 0.000 1.284 363 L HN 0.101 nan 8.230 nan 0.000 0.418 364 E N 3.502 123.731 120.200 0.048 0.000 1.842 364 E HA 0.410 4.762 4.350 0.003 0.000 0.278 364 E C -0.225 176.393 176.600 0.030 0.000 1.171 364 E CA -0.011 56.409 56.400 0.033 0.000 1.127 364 E CB 0.650 30.364 29.700 0.025 0.000 1.100 364 E HN 0.657 nan 8.360 nan 0.000 0.456 365 A N -0.721 122.119 122.820 0.033 0.000 2.588 365 A HA 0.653 4.974 4.320 0.003 0.000 0.309 365 A C 0.748 178.347 177.584 0.024 0.000 1.173 365 A CA -0.141 51.911 52.037 0.025 0.000 0.631 365 A CB 0.342 19.359 19.000 0.029 0.000 1.364 365 A HN 0.373 nan 8.150 nan 0.000 0.526 366 G N -0.838 107.971 108.800 0.016 0.000 2.244 366 G HA2 -0.240 3.722 3.960 0.003 0.000 0.274 366 G HA3 -0.240 3.722 3.960 0.003 0.000 0.274 366 G C 0.199 175.101 174.900 0.003 0.000 1.002 366 G CA 1.375 46.481 45.100 0.010 0.000 0.740 366 G HN 0.864 nan 8.290 nan 0.000 0.516 367 R N -1.141 119.362 120.500 0.004 0.000 2.574 367 R HA 0.471 4.812 4.340 0.003 0.000 0.288 367 R C 0.122 176.427 176.300 0.009 0.000 1.004 367 R CA -1.010 55.095 56.100 0.008 0.000 0.895 367 R CB 1.321 31.628 30.300 0.011 0.000 1.191 367 R HN 0.095 nan 8.270 nan 0.000 0.444 368 L N 4.186 125.422 121.223 0.023 0.000 2.583 368 L HA 0.210 4.551 4.340 0.003 0.000 0.239 368 L C -0.070 176.816 176.870 0.026 0.000 1.347 368 L CA -0.092 54.759 54.840 0.018 0.000 1.246 368 L CB -0.478 41.604 42.059 0.038 0.000 1.496 368 L HN 0.261 nan 8.230 nan 0.000 0.413 369 K N 1.361 121.771 120.400 0.017 0.000 2.110 369 K HA 0.340 4.662 4.320 0.003 0.000 0.263 369 K C 0.033 176.637 176.600 0.008 0.000 0.975 369 K CA -0.550 55.747 56.287 0.017 0.000 0.895 369 K CB 1.453 33.963 32.500 0.016 0.000 1.060 369 K HN 0.261 nan 8.250 nan 0.000 0.448 370 E N 0.105 120.309 120.200 0.007 0.000 2.366 370 E HA 0.203 4.555 4.350 0.003 0.000 0.266 370 E C 0.682 177.285 176.600 0.006 0.000 1.015 370 E CA 0.408 56.811 56.400 0.004 0.000 0.906 370 E CB 0.266 29.967 29.700 0.002 0.000 0.979 370 E HN 0.844 nan 8.360 nan 0.000 0.443 371 G N 3.277 112.081 108.800 0.007 0.000 2.195 371 G HA2 -0.257 3.705 3.960 0.003 0.000 0.224 371 G HA3 -0.257 3.705 3.960 0.003 0.000 0.224 371 G C 0.293 175.199 174.900 0.009 0.000 0.990 371 G CA -0.378 44.726 45.100 0.007 0.000 0.639 371 G HN 0.452 nan 8.290 nan 0.000 0.514 372 R N 0.634 121.140 120.500 0.009 0.000 2.643 372 R HA 0.572 4.913 4.340 0.003 0.000 0.272 372 R C 0.353 176.660 176.300 0.011 0.000 0.995 372 R CA -0.196 55.910 56.100 0.010 0.000 1.032 372 R CB 0.610 30.915 30.300 0.009 0.000 1.126 372 R HN 0.140 nan 8.270 nan 0.000 0.505 373 T N 1.445 116.006 114.554 0.011 0.000 2.939 373 T HA -0.057 4.294 4.350 0.003 0.000 0.312 373 T C 0.428 175.137 174.700 0.015 0.000 1.064 373 T CA 0.245 62.354 62.100 0.014 0.000 1.136 373 T CB 0.483 69.358 68.868 0.012 0.000 1.035 373 T HN 0.647 nan 8.240 nan 0.000 0.538 374 A N 3.500 126.337 122.820 0.027 0.000 3.063 374 A HA 0.210 4.532 4.320 0.003 0.000 0.263 374 A C 0.204 177.801 177.584 0.023 0.000 1.736 374 A CA -0.488 51.571 52.037 0.036 0.000 1.408 374 A CB -0.324 18.724 19.000 0.080 0.000 1.108 374 A HN 0.691 nan 8.150 nan 0.000 0.621 375 D N 2.020 122.418 120.400 -0.003 0.000 2.479 375 D HA 0.439 5.080 4.640 0.003 0.000 0.218 375 D C -0.118 176.149 176.300 -0.055 0.000 1.131 375 D CA 0.476 54.465 54.000 -0.018 0.000 0.916 375 D CB 0.809 41.598 40.800 -0.018 0.000 1.022 375 D HN 0.443 nan 8.370 nan 0.000 0.515 376 I N 0.323 120.849 120.570 -0.073 0.000 2.892 376 I HA 0.408 4.580 4.170 0.003 0.000 0.306 376 I C 0.050 176.077 176.117 -0.151 0.000 1.078 376 I CA -0.687 60.523 61.300 -0.150 0.000 1.032 376 I CB 2.544 40.389 38.000 -0.259 0.000 1.229 376 I HN -0.063 nan 8.210 nan 0.000 0.435 377 T N 4.502 118.935 114.554 -0.202 0.000 2.971 377 T HA 0.511 4.862 4.350 0.003 0.000 0.304 377 T C -0.656 173.915 174.700 -0.215 0.000 1.038 377 T CA -0.402 61.588 62.100 -0.184 0.000 1.007 377 T CB 1.664 70.394 68.868 -0.230 0.000 1.055 377 T HN 0.148 nan 8.240 nan 0.000 0.451 378 I N 3.746 124.228 120.570 -0.148 0.000 2.359 378 I HA 0.516 4.688 4.170 0.003 0.000 0.294 378 I C -0.098 175.949 176.117 -0.116 0.000 0.987 378 I CA -0.885 60.337 61.300 -0.131 0.000 1.225 378 I CB 1.075 39.044 38.000 -0.052 0.000 1.366 378 I HN 0.615 nan 8.210 nan 0.000 0.466 379 I N 4.552 125.031 120.570 -0.152 0.000 2.545 379 I HA 0.272 4.444 4.170 0.003 0.000 0.292 379 I C -0.244 175.824 176.117 -0.082 0.000 1.040 379 I CA -0.695 60.506 61.300 -0.164 0.000 1.068 379 I CB 2.602 40.374 38.000 -0.380 0.000 1.251 379 I HN 0.438 nan 8.210 nan 0.000 0.424 380 D N 6.575 126.974 120.400 -0.001 0.000 2.396 380 D HA 0.283 4.925 4.640 0.003 0.000 0.225 380 D C 0.557 176.883 176.300 0.043 0.000 1.121 380 D CA -0.191 53.833 54.000 0.041 0.000 0.853 380 D CB 1.398 42.255 40.800 0.095 0.000 1.043 380 D HN 0.492 nan 8.370 nan 0.000 0.500 381 L N 2.824 124.039 121.223 -0.013 0.000 2.209 381 L HA -0.021 4.320 4.340 0.003 0.000 0.207 381 L C 2.214 179.158 176.870 0.124 0.000 1.094 381 L CA 0.251 55.064 54.840 -0.045 0.000 0.790 381 L CB -0.019 41.986 42.059 -0.091 0.000 0.932 381 L HN 0.321 nan 8.230 nan 0.000 0.447 382 E N 0.324 120.593 120.200 0.115 0.000 2.006 382 E HA -0.171 4.181 4.350 0.003 0.000 0.192 382 E C 1.013 177.702 176.600 0.148 0.000 0.993 382 E CA 0.540 57.017 56.400 0.129 0.000 0.808 382 E CB -0.355 29.399 29.700 0.091 0.000 0.764 382 E HN 0.220 nan 8.360 nan 0.000 0.449 383 Q N 2.067 121.948 119.800 0.134 0.000 2.308 383 Q HA -0.097 4.245 4.340 0.003 0.000 0.313 383 Q C -0.852 175.270 176.000 0.203 0.000 1.075 383 Q CA 0.793 56.675 55.803 0.132 0.000 0.995 383 Q CB 0.222 29.016 28.738 0.093 0.000 1.107 383 Q HN 0.017 nan 8.270 nan 0.000 0.380 384 E N 3.437 123.739 120.200 0.169 0.000 2.191 384 E HA 0.396 4.747 4.350 0.003 0.000 0.278 384 E C -0.719 175.982 176.600 0.168 0.000 0.972 384 E CA -0.562 55.972 56.400 0.224 0.000 0.804 384 E CB 1.582 31.388 29.700 0.177 0.000 1.110 384 E HN 0.632 nan 8.360 nan 0.000 0.394 385 E N 2.216 122.575 120.200 0.264 0.000 2.413 385 E HA 0.209 4.560 4.350 0.003 0.000 0.277 385 E C -1.262 175.510 176.600 0.286 0.000 0.958 385 E CA -0.554 55.902 56.400 0.093 0.000 0.779 385 E CB 1.756 31.218 29.700 -0.397 0.000 1.278 385 E HN 0.387 nan 8.360 nan 0.000 0.456 386 E N 2.084 122.395 120.200 0.184 0.000 2.242 386 E HA 0.338 4.690 4.350 0.003 0.000 0.275 386 E C -0.338 176.467 176.600 0.341 0.000 1.002 386 E CA -0.713 55.860 56.400 0.289 0.000 0.841 386 E CB 1.599 31.419 29.700 0.200 0.000 1.109 386 E HN 0.403 nan 8.360 nan 0.000 0.394 387 I N 2.328 123.185 120.570 0.478 0.000 2.436 387 I HA -0.001 4.170 4.170 0.003 0.000 0.289 387 I C -0.134 176.206 176.117 0.373 0.000 1.083 387 I CA 0.362 61.986 61.300 0.540 0.000 1.372 387 I CB 0.190 38.514 38.000 0.541 0.000 1.408 387 I HN 0.411 nan 8.210 nan 0.000 0.516 388 D N 9.297 129.930 120.400 0.387 0.000 2.440 388 D HA 0.271 4.913 4.640 0.003 0.000 0.252 388 D C -1.579 174.796 176.300 0.125 0.000 1.180 388 D CA -1.991 52.132 54.000 0.205 0.000 0.894 388 D CB 1.729 42.624 40.800 0.158 0.000 1.111 388 D HN 0.174 nan 8.370 nan 0.000 0.544 389 P HA -0.154 nan 4.420 nan 0.000 0.222 389 P C 0.944 178.118 177.300 -0.209 0.000 1.142 389 P CA 0.892 63.506 63.100 -0.809 0.000 0.788 389 P CB 0.253 31.588 31.700 -0.607 0.000 0.767 390 T N -1.242 113.300 114.554 -0.019 0.000 2.915 390 T HA -0.081 4.270 4.350 0.003 0.000 0.269 390 T C 1.753 176.536 174.700 0.138 0.000 1.071 390 T CA 1.807 63.938 62.100 0.052 0.000 1.132 390 T CB -0.736 68.161 68.868 0.049 0.000 0.878 390 T HN 0.203 nan 8.240 nan 0.000 0.479 391 T N 1.106 115.804 114.554 0.240 0.000 3.122 391 T HA 0.274 4.626 4.350 0.003 0.000 0.250 391 T C -0.198 174.712 174.700 0.350 0.000 1.067 391 T CA -0.503 61.749 62.100 0.253 0.000 0.966 391 T CB -0.549 68.433 68.868 0.190 0.000 1.002 391 T HN 0.018 nan 8.240 nan 0.000 0.542 392 F N 1.465 121.459 119.950 0.072 0.000 2.495 392 F HA 0.326 4.854 4.527 0.002 0.000 0.365 392 F C 1.240 177.078 175.800 0.063 0.000 1.090 392 F CA -1.029 57.014 58.000 0.073 0.000 1.235 392 F CB 0.624 39.668 39.000 0.074 0.000 1.119 392 F HN 0.022 nan 8.300 nan 0.000 0.562 393 L N 1.314 122.616 121.223 0.132 0.000 2.478 393 L HA -0.013 4.329 4.340 0.003 0.000 0.223 393 L C 1.203 178.134 176.870 0.101 0.000 1.140 393 L CA 0.409 55.304 54.840 0.092 0.000 0.842 393 L CB -0.296 41.768 42.059 0.009 0.000 0.953 393 L HN 0.535 nan 8.230 nan 0.000 0.452 394 S N -0.336 115.462 115.700 0.164 0.000 2.586 394 S HA 0.132 4.604 4.470 0.003 0.000 0.274 394 S C 1.132 175.834 174.600 0.170 0.000 1.281 394 S CA -0.583 57.730 58.200 0.188 0.000 1.035 394 S CB 1.276 64.660 63.200 0.307 0.000 0.962 394 S HN 0.119 nan 8.310 nan 0.000 0.512 395 K N 2.638 123.106 120.400 0.112 0.000 2.211 395 K HA 0.008 4.330 4.320 0.003 0.000 0.203 395 K C 1.098 177.726 176.600 0.047 0.000 1.050 395 K CA 0.778 57.105 56.287 0.067 0.000 0.945 395 K CB -0.410 32.108 32.500 0.031 0.000 0.732 395 K HN 0.719 nan 8.250 nan 0.000 0.451 396 G N 1.427 110.257 108.800 0.050 0.000 2.372 396 G HA2 0.044 4.005 3.960 0.003 0.000 0.286 396 G HA3 0.044 4.005 3.960 0.003 0.000 0.286 396 G C -0.013 174.896 174.900 0.016 0.000 1.153 396 G CA -0.133 44.960 45.100 -0.012 0.000 0.985 396 G HN 0.040 nan 8.290 nan 0.000 0.429 397 K N 1.273 121.640 120.400 -0.054 0.000 2.440 397 K HA 0.078 4.399 4.320 0.003 0.000 0.206 397 K C 0.756 177.242 176.600 -0.191 0.000 1.025 397 K CA -0.329 55.859 56.287 -0.165 0.000 1.135 397 K CB 0.378 32.785 32.500 -0.156 0.000 0.856 397 K HN 0.625 nan 8.250 nan 0.000 0.502 398 N N 1.058 119.679 118.700 -0.132 0.000 2.508 398 N HA 0.033 4.774 4.740 0.003 0.000 0.253 398 N C -0.919 174.486 175.510 -0.174 0.000 1.145 398 N CA 0.043 53.008 53.050 -0.142 0.000 0.973 398 N CB 0.624 39.051 38.487 -0.099 0.000 1.305 398 N HN -0.211 nan 8.380 nan 0.000 0.506 399 T N 1.605 116.037 114.554 -0.203 0.000 2.912 399 T HA 0.374 4.726 4.350 0.003 0.000 0.299 399 T C -2.040 172.482 174.700 -0.297 0.000 1.052 399 T CA -0.981 61.008 62.100 -0.185 0.000 0.996 399 T CB 2.785 71.610 68.868 -0.071 0.000 1.070 399 T HN 0.251 nan 8.240 nan 0.000 0.465 400 P HA 0.230 nan 4.420 nan 0.000 0.261 400 P C 0.308 177.131 177.300 -0.796 0.000 1.268 400 P CA 0.120 62.651 63.100 -0.949 0.000 0.833 400 P CB 0.064 30.607 31.700 -1.927 0.000 1.231 401 F N 0.616 120.260 119.950 -0.510 0.000 2.660 401 F HA 0.352 4.880 4.527 0.002 0.000 0.302 401 F C 1.385 177.129 175.800 -0.094 0.000 1.103 401 F CA -0.699 56.877 58.000 -0.706 0.000 1.340 401 F CB -0.647 37.908 39.000 -0.741 0.000 1.048 401 F HN -0.143 nan 8.300 nan 0.000 0.551 402 A N 0.583 123.475 122.820 0.120 0.000 2.537 402 A HA 0.421 4.743 4.320 0.003 0.000 0.260 402 A C 1.461 179.240 177.584 0.324 0.000 1.082 402 A CA 0.989 53.132 52.037 0.175 0.000 0.765 402 A CB -0.831 18.199 19.000 0.049 0.000 1.019 402 A HN 0.874 nan 8.150 nan 0.000 0.507 403 G N 1.871 110.881 108.800 0.351 0.000 2.339 403 G HA2 -0.207 3.754 3.960 0.003 0.000 0.209 403 G HA3 -0.207 3.754 3.960 0.003 0.000 0.209 403 G C -0.013 175.121 174.900 0.389 0.000 1.015 403 G CA -0.141 45.150 45.100 0.319 0.000 0.635 403 G HN 0.741 nan 8.290 nan 0.000 0.499 404 W N 2.479 123.897 121.300 0.197 0.000 2.257 404 W HA 0.523 5.185 4.660 0.003 0.000 0.337 404 W C 0.887 177.550 176.519 0.241 0.000 1.321 404 W CA 0.138 57.612 57.345 0.216 0.000 1.267 404 W CB 0.468 30.096 29.460 0.281 0.000 1.187 404 W HN 0.295 nan 8.180 nan 0.000 0.565 405 K N 4.198 124.819 120.400 0.368 0.000 2.213 405 K HA 0.602 4.923 4.320 0.003 0.000 0.270 405 K C -0.824 175.988 176.600 0.352 0.000 1.002 405 K CA -0.324 56.164 56.287 0.336 0.000 0.868 405 K CB 0.437 33.066 32.500 0.215 0.000 1.093 405 K HN 0.566 nan 8.250 nan 0.000 0.454 406 C N 1.989 121.556 119.300 0.444 0.000 3.235 406 C HA 0.537 4.999 4.460 0.003 0.000 0.351 406 C C -0.490 174.779 174.990 0.464 0.000 1.520 406 C CA -0.853 58.373 59.018 0.346 0.000 1.474 406 C CB 1.843 29.664 27.740 0.134 0.000 2.019 406 C HN 0.892 nan 8.230 nan 0.000 0.446 407 Q N -0.737 119.249 119.800 0.309 0.000 3.146 407 Q HA 0.556 4.898 4.340 0.003 0.000 0.318 407 Q C 0.055 176.130 176.000 0.126 0.000 0.992 407 Q CA -0.184 55.841 55.803 0.370 0.000 0.809 407 Q CB 1.193 30.167 28.738 0.394 0.000 1.490 407 Q HN 1.355 nan 8.270 nan 0.000 0.493 408 G N 0.822 109.668 108.800 0.076 0.000 2.363 408 G HA2 -0.224 3.737 3.960 0.003 0.000 0.286 408 G HA3 -0.224 3.737 3.960 0.003 0.000 0.286 408 G C -1.326 173.557 174.900 -0.028 0.000 0.975 408 G CA 0.195 45.241 45.100 -0.090 0.000 1.309 408 G HN 0.293 nan 8.290 nan 0.000 0.491 409 W N 0.364 121.679 121.300 0.025 0.000 2.478 409 W HA 0.556 5.218 4.660 0.004 0.000 0.318 409 W C -1.997 174.498 176.519 -0.040 0.000 1.062 409 W CA -2.745 54.612 57.345 0.020 0.000 1.210 409 W CB 1.548 31.042 29.460 0.057 0.000 1.325 409 W HN 0.118 nan 8.180 nan 0.000 0.496 410 P HA -0.026 nan 4.420 nan 0.000 0.271 410 P C 0.608 178.119 177.300 0.352 0.000 1.220 410 P CA 0.168 63.308 63.100 0.067 0.000 0.768 410 P CB 0.937 32.590 31.700 -0.079 0.000 0.848 411 V N 1.050 121.137 119.914 0.288 0.000 3.379 411 V HA 0.396 4.517 4.120 0.003 0.000 0.249 411 V C 0.471 176.661 176.094 0.161 0.000 1.184 411 V CA 0.585 63.051 62.300 0.275 0.000 1.106 411 V CB -0.290 31.583 31.823 0.083 0.000 0.826 411 V HN 0.429 nan 8.190 nan 0.000 0.465 412 M N 0.963 120.681 119.600 0.197 0.000 2.294 412 M HA 0.547 5.028 4.480 0.003 0.000 0.280 412 M C -1.586 174.803 176.300 0.148 0.000 1.085 412 M CA 0.049 55.426 55.300 0.128 0.000 0.969 412 M CB 2.221 34.824 32.600 0.005 0.000 1.770 412 M HN 0.130 nan 8.290 nan 0.000 0.485 413 T N 5.214 119.894 114.554 0.209 0.000 2.797 413 T HA 0.682 5.033 4.350 0.003 0.000 0.279 413 T C -0.880 173.872 174.700 0.086 0.000 0.991 413 T CA -0.382 61.784 62.100 0.110 0.000 0.979 413 T CB 1.052 69.988 68.868 0.113 0.000 0.943 413 T HN 0.461 nan 8.240 nan 0.000 0.444 414 I N 3.247 123.843 120.570 0.043 0.000 2.382 414 I HA 0.334 4.506 4.170 0.003 0.000 0.285 414 I C -0.349 175.795 176.117 0.045 0.000 1.007 414 I CA -0.587 60.752 61.300 0.064 0.000 1.142 414 I CB 1.651 39.709 38.000 0.096 0.000 1.289 414 I HN 0.315 nan 8.210 nan 0.000 0.453 415 V N 6.063 126.008 119.914 0.053 0.000 2.294 415 V HA 0.545 4.666 4.120 0.003 0.000 0.272 415 V C 1.007 177.125 176.094 0.041 0.000 1.027 415 V CA -0.252 62.069 62.300 0.037 0.000 0.823 415 V CB 0.481 32.325 31.823 0.034 0.000 1.030 415 V HN 1.040 nan 8.190 nan 0.000 0.457 416 G N 3.743 112.566 108.800 0.038 0.000 2.160 416 G HA2 0.040 4.001 3.960 0.003 0.000 0.244 416 G HA3 0.040 4.001 3.960 0.003 0.000 0.244 416 G C 1.101 176.036 174.900 0.058 0.000 1.022 416 G CA 0.532 45.655 45.100 0.038 0.000 0.741 416 G HN 2.030 nan 8.290 nan 0.000 0.508 417 G N -0.761 108.094 108.800 0.092 0.000 2.299 417 G HA2 -0.268 3.694 3.960 0.003 0.000 0.237 417 G HA3 -0.268 3.694 3.960 0.003 0.000 0.237 417 G C 0.479 175.490 174.900 0.185 0.000 1.027 417 G CA 1.267 46.455 45.100 0.147 0.000 0.619 417 G HN 1.522 nan 8.290 nan 0.000 0.513 418 K N 1.310 121.781 120.400 0.118 0.000 2.258 418 K HA 0.589 4.911 4.320 0.003 0.000 0.284 418 K C 0.603 177.267 176.600 0.106 0.000 1.051 418 K CA -0.855 55.499 56.287 0.111 0.000 0.923 418 K CB 0.260 32.792 32.500 0.053 0.000 1.046 418 K HN 0.262 nan 8.250 nan 0.000 0.474 419 I N 4.535 125.173 120.570 0.113 0.000 2.587 419 I HA -0.071 4.101 4.170 0.003 0.000 0.284 419 I C 1.055 177.208 176.117 0.061 0.000 1.134 419 I CA 0.086 61.428 61.300 0.071 0.000 1.410 419 I CB 1.160 39.174 38.000 0.024 0.000 1.392 419 I HN 0.826 nan 8.210 nan 0.000 0.545 420 A N 6.616 129.492 122.820 0.093 0.000 2.115 420 A HA 0.067 4.388 4.320 0.003 0.000 0.211 420 A C 0.123 177.848 177.584 0.235 0.000 1.169 420 A CA 0.232 52.344 52.037 0.125 0.000 0.787 420 A CB 0.221 19.298 19.000 0.128 0.000 0.858 420 A HN 0.795 nan 8.150 nan 0.000 0.474 421 W N -0.542 120.757 121.300 -0.001 0.000 3.479 421 W HA 0.532 5.194 4.660 0.003 0.000 0.304 421 W C -1.732 174.779 176.519 -0.014 0.000 1.243 421 W CA -0.265 57.079 57.345 -0.002 0.000 1.202 421 W CB 0.924 30.381 29.460 -0.005 0.000 1.346 421 W HN 0.075 nan 8.180 nan 0.000 0.539 422 Q N 3.749 122.900 119.800 -1.081 0.000 2.397 422 Q HA 0.249 4.591 4.340 0.003 0.000 0.275 422 Q C 0.310 175.295 176.000 -1.691 0.000 1.090 422 Q CA -0.991 54.196 55.803 -1.028 0.000 0.809 422 Q CB 3.102 31.530 28.738 -0.516 0.000 1.362 422 Q HN 0.404 nan 8.270 nan 0.000 0.431 423 K N 1.429 121.132 120.400 -1.163 0.000 1.993 423 K HA -0.175 4.146 4.320 0.003 0.000 0.222 423 K C 0.658 177.001 176.600 -0.427 0.000 1.021 423 K CA 2.118 57.969 56.287 -0.726 0.000 1.023 423 K CB 0.145 32.501 32.500 -0.241 0.000 0.799 423 K HN 0.611 nan 8.250 nan 0.000 0.444 424 E N -2.213 117.840 120.200 -0.246 0.000 2.197 424 E HA 0.145 4.496 4.350 0.003 0.000 0.113 424 E C -1.517 175.018 176.600 -0.109 0.000 0.767 424 E CA 0.174 56.477 56.400 -0.162 0.000 1.376 424 E CB -0.359 29.278 29.700 -0.105 0.000 1.664 424 E HN 0.238 nan 8.360 nan 0.000 0.514 425 S N -0.606 115.030 115.700 -0.107 0.000 2.653 425 S HA 0.644 5.115 4.470 0.003 0.000 0.155 425 S C -0.760 173.802 174.600 -0.064 0.000 0.868 425 S CA -0.027 58.129 58.200 -0.073 0.000 0.958 425 S CB 0.309 63.477 63.200 -0.053 0.000 1.694 425 S HN 0.439 nan 8.310 nan 0.000 0.550 426 A N 0.000 122.774 122.820 -0.077 0.000 2.254 426 A HA 0.000 4.322 4.320 0.003 0.000 0.244 426 A CA 0.000 52.002 52.037 -0.059 0.000 0.836 426 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 426 A HN 0.000 nan 8.150 nan 0.000 0.486