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 2zuc_1_B DATA FIRST_RESID 12 DATA SEQUENCE KTINDLPGIS QTVINKLIEA GYSSLETLAV ASPQDLSVAA GIPLSTAQKI DATA SEQUENCE IKEARDALDI RFKTALEVKK ERMNVKKIST GSQALDGLLA GGIETRTMTE DATA SEQUENCE FFGEFGSGKT QLCHQLSVNV QLPPEKGGLS GKAVYIDTEG TFRWERIENM DATA SEQUENCE AKALGLDIDN VMNNIYYIRA INTDHQIAIV DDLQELVSKD PSIKLIVVDS DATA SEQUENCE VTSHFRAEYP GRENLAVRQQ KLNKHLHQLT RLAEVYDIAV IITNQVMARP DATA SEQUENCE DMXXXXXXXX XXXHTLYHVP GIRIQLKKSR GNRRIARVVD APHLPEGEVV DATA SEQUENCE FALTEEGIRD AE 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.607 176.600 0.011 0.000 0.988 12 K CA 0.000 56.290 56.287 0.005 0.000 0.838 12 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 13 T N 0.585 115.148 114.554 0.015 0.000 0.542 13 T HA -0.150 4.200 4.350 0.000 0.000 0.774 13 T C 1.232 175.947 174.700 0.025 0.000 0.992 13 T CA 1.167 63.280 62.100 0.023 0.000 4.077 13 T CB -0.247 68.635 68.868 0.024 0.000 2.303 13 T HN 0.588 nan 8.240 nan 0.000 0.398 14 I N 1.681 122.270 120.570 0.032 0.000 2.315 14 I HA -0.113 4.057 4.170 0.000 0.000 0.248 14 I C 2.109 178.242 176.117 0.026 0.000 1.117 14 I CA 1.746 63.066 61.300 0.033 0.000 1.404 14 I CB -0.492 37.534 38.000 0.044 0.000 1.071 14 I HN 0.512 nan 8.210 nan 0.000 0.419 15 N N 1.649 120.365 118.700 0.026 0.000 2.258 15 N HA -0.180 4.560 4.740 0.000 0.000 0.187 15 N C 0.646 176.167 175.510 0.018 0.000 1.012 15 N CA 1.614 54.678 53.050 0.023 0.000 0.870 15 N CB -0.379 38.123 38.487 0.025 0.000 0.977 15 N HN 0.517 nan 8.380 nan 0.000 0.434 16 D N -0.372 120.038 120.400 0.017 0.000 2.336 16 D HA 0.122 4.762 4.640 0.000 0.000 0.228 16 D C -0.352 175.956 176.300 0.012 0.000 1.120 16 D CA 0.010 54.018 54.000 0.014 0.000 0.839 16 D CB 0.089 40.896 40.800 0.012 0.000 0.932 16 D HN 0.226 nan 8.370 nan 0.000 0.509 17 L N 1.550 122.781 121.223 0.013 0.000 2.367 17 L HA 0.282 4.622 4.340 0.000 0.000 0.275 17 L C -1.870 175.005 176.870 0.009 0.000 1.129 17 L CA -1.765 53.082 54.840 0.012 0.000 0.839 17 L CB 0.546 42.613 42.059 0.013 0.000 1.133 17 L HN -0.189 nan 8.230 nan 0.000 0.453 18 P HA 0.061 nan 4.420 nan 0.000 0.272 18 P C 0.471 177.774 177.300 0.005 0.000 1.230 18 P CA -0.059 63.044 63.100 0.006 0.000 0.788 18 P CB 0.573 32.277 31.700 0.006 0.000 0.949 19 G N 1.507 110.309 108.800 0.004 0.000 2.450 19 G HA2 -0.262 3.698 3.960 0.000 0.000 0.302 19 G HA3 -0.262 3.698 3.960 0.000 0.000 0.302 19 G C -0.031 174.870 174.900 0.001 0.000 0.957 19 G CA 0.164 45.265 45.100 0.002 0.000 1.005 19 G HN 0.586 nan 8.290 nan 0.000 0.514 20 I N 1.141 121.712 120.570 0.002 0.000 2.410 20 I HA 0.402 4.572 4.170 0.000 0.000 0.286 20 I C 0.802 176.920 176.117 0.002 0.000 1.009 20 I CA -0.772 60.529 61.300 0.001 0.000 1.111 20 I CB 1.233 39.234 38.000 0.003 0.000 1.262 20 I HN 0.241 nan 8.210 nan 0.000 0.443 21 S N 4.907 120.607 115.700 0.000 0.000 2.569 21 S HA -0.040 4.431 4.470 0.000 0.000 0.274 21 S C 0.540 175.142 174.600 0.003 0.000 1.353 21 S CA -0.365 57.836 58.200 0.001 0.000 1.023 21 S CB 1.130 64.329 63.200 -0.001 0.000 0.876 21 S HN 0.758 nan 8.310 nan 0.000 0.540 22 Q N 0.544 120.348 119.800 0.005 0.000 2.403 22 Q HA 0.109 4.449 4.340 0.000 0.000 0.203 22 Q C 1.294 177.299 176.000 0.009 0.000 0.932 22 Q CA 0.953 56.761 55.803 0.009 0.000 0.945 22 Q CB -0.544 28.200 28.738 0.010 0.000 1.045 22 Q HN 0.847 nan 8.270 nan 0.000 0.511 23 T N -1.107 113.450 114.554 0.005 0.000 2.976 23 T HA -0.042 4.309 4.350 0.000 0.000 0.257 23 T C 1.644 176.345 174.700 0.001 0.000 1.051 23 T CA 1.107 63.210 62.100 0.004 0.000 1.141 23 T CB -0.084 68.786 68.868 0.002 0.000 0.881 23 T HN 0.325 nan 8.240 nan 0.000 0.461 24 V N 0.225 120.138 119.914 -0.003 0.000 2.591 24 V HA 0.080 4.200 4.120 0.000 0.000 0.249 24 V C 2.212 178.303 176.094 -0.006 0.000 1.053 24 V CA 1.014 63.309 62.300 -0.010 0.000 1.068 24 V CB -1.090 30.723 31.823 -0.017 0.000 0.689 24 V HN 0.422 nan 8.190 nan 0.000 0.462 25 I N 1.596 122.167 120.570 0.003 0.000 2.399 25 I HA -0.237 3.933 4.170 0.000 0.000 0.254 25 I C 2.295 178.423 176.117 0.019 0.000 1.146 25 I CA 2.173 63.480 61.300 0.012 0.000 1.412 25 I CB -0.522 37.488 38.000 0.016 0.000 1.076 25 I HN 0.429 nan 8.210 nan 0.000 0.432 26 N N 0.766 119.476 118.700 0.015 0.000 2.220 26 N HA -0.080 4.660 4.740 0.000 0.000 0.182 26 N C 1.543 177.064 175.510 0.019 0.000 1.023 26 N CA 0.861 53.923 53.050 0.020 0.000 0.856 26 N CB -0.071 38.426 38.487 0.017 0.000 0.997 26 N HN 0.176 nan 8.380 nan 0.000 0.429 27 K N 0.347 120.751 120.400 0.007 0.000 2.442 27 K HA 0.022 4.342 4.320 0.000 0.000 0.198 27 K C 1.305 177.903 176.600 -0.003 0.000 1.044 27 K CA 0.517 56.804 56.287 0.001 0.000 0.948 27 K CB 0.046 32.538 32.500 -0.012 0.000 0.762 27 K HN 0.230 nan 8.250 nan 0.000 0.472 28 L N 0.039 121.264 121.223 0.003 0.000 2.253 28 L HA 0.019 4.359 4.340 0.000 0.000 0.205 28 L C 2.006 178.934 176.870 0.096 0.000 1.078 28 L CA 0.585 55.431 54.840 0.010 0.000 0.805 28 L CB 0.025 42.085 42.059 0.001 0.000 0.963 28 L HN 0.127 nan 8.230 nan 0.000 0.459 29 I N -0.575 120.040 120.570 0.076 0.000 2.617 29 I HA -0.146 4.024 4.170 0.000 0.000 0.256 29 I C 1.885 178.049 176.117 0.078 0.000 1.167 29 I CA 0.623 61.973 61.300 0.084 0.000 1.469 29 I CB 0.010 38.045 38.000 0.059 0.000 1.098 29 I HN 0.170 nan 8.210 nan 0.000 0.436 30 E N 0.944 121.181 120.200 0.062 0.000 2.511 30 E HA 0.043 4.393 4.350 0.000 0.000 0.196 30 E C 1.448 178.089 176.600 0.068 0.000 1.066 30 E CA 0.451 56.883 56.400 0.052 0.000 0.871 30 E CB 0.310 30.031 29.700 0.034 0.000 0.863 30 E HN 0.439 nan 8.360 nan 0.000 0.520 31 A N -0.573 122.312 122.820 0.108 0.000 2.469 31 A HA 0.481 4.801 4.320 0.000 0.000 0.245 31 A C 1.458 179.202 177.584 0.267 0.000 1.221 31 A CA 0.521 52.655 52.037 0.163 0.000 0.946 31 A CB 0.435 19.509 19.000 0.123 0.000 1.049 31 A HN 0.179 nan 8.150 nan 0.000 0.529 32 G N -1.607 107.305 108.800 0.187 0.000 2.157 32 G HA2 -0.270 3.690 3.960 0.000 0.000 0.239 32 G HA3 -0.270 3.690 3.960 0.000 0.000 0.239 32 G C -0.237 174.667 174.900 0.008 0.000 0.982 32 G CA 0.267 45.416 45.100 0.082 0.000 0.650 32 G HN 0.415 nan 8.290 nan 0.000 0.527 33 Y N 1.871 122.177 120.300 0.010 0.000 2.804 33 Y HA 0.547 5.097 4.550 0.001 0.000 0.330 33 Y C 1.525 177.433 175.900 0.012 0.000 1.092 33 Y CA -0.051 58.055 58.100 0.010 0.000 1.315 33 Y CB 1.171 39.636 38.460 0.009 0.000 1.188 33 Y HN 0.115 nan 8.280 nan 0.000 0.512 34 S N -0.299 115.447 115.700 0.077 0.000 2.441 34 S HA 0.017 4.487 4.470 0.000 0.000 0.224 34 S C 0.711 175.342 174.600 0.053 0.000 1.043 34 S CA 0.133 58.370 58.200 0.062 0.000 0.948 34 S CB 0.102 63.324 63.200 0.037 0.000 0.810 34 S HN 0.518 nan 8.310 nan 0.000 0.504 35 S N 1.128 116.849 115.700 0.036 0.000 2.651 35 S HA 0.575 5.045 4.470 0.000 0.000 0.291 35 S C 0.890 175.517 174.600 0.046 0.000 1.141 35 S CA -0.809 57.409 58.200 0.030 0.000 1.027 35 S CB 1.036 64.242 63.200 0.009 0.000 1.043 35 S HN 0.167 nan 8.310 nan 0.000 0.530 36 L N 0.767 122.013 121.223 0.038 0.000 2.093 36 L HA -0.104 4.236 4.340 0.000 0.000 0.208 36 L C 2.733 179.626 176.870 0.039 0.000 1.085 36 L CA 1.480 56.345 54.840 0.042 0.000 0.755 36 L CB -0.876 41.200 42.059 0.028 0.000 0.904 36 L HN 0.880 nan 8.230 nan 0.000 0.435 37 E N -0.616 119.598 120.200 0.023 0.000 2.160 37 E HA -0.216 4.134 4.350 0.000 0.000 0.195 37 E C 1.918 178.531 176.600 0.022 0.000 0.991 37 E CA 1.712 58.122 56.400 0.017 0.000 0.810 37 E CB -0.551 29.152 29.700 0.004 0.000 0.742 37 E HN 0.235 nan 8.360 nan 0.000 0.466 38 T N 0.995 115.561 114.554 0.019 0.000 2.821 38 T HA -0.022 4.329 4.350 0.000 0.000 0.267 38 T C 1.744 176.505 174.700 0.101 0.000 1.046 38 T CA 0.913 63.014 62.100 0.001 0.000 1.139 38 T CB -0.124 68.698 68.868 -0.075 0.000 0.871 38 T HN 0.126 nan 8.240 nan 0.000 0.454 39 L N 0.408 121.722 121.223 0.151 0.000 2.072 39 L HA 0.049 4.389 4.340 0.000 0.000 0.205 39 L C 2.999 179.933 176.870 0.107 0.000 1.079 39 L CA 0.981 55.930 54.840 0.182 0.000 0.752 39 L CB -0.587 41.552 42.059 0.133 0.000 0.906 39 L HN 0.206 nan 8.230 nan 0.000 0.436 40 A N 0.153 123.016 122.820 0.071 0.000 1.917 40 A HA -0.198 4.122 4.320 0.000 0.000 0.219 40 A C 2.072 179.686 177.584 0.050 0.000 1.182 40 A CA 2.270 54.337 52.037 0.050 0.000 0.633 40 A CB -0.840 18.181 19.000 0.035 0.000 0.819 40 A HN 0.362 nan 8.150 nan 0.000 0.448 41 V N -3.998 115.947 119.914 0.053 0.000 3.647 41 V HA 0.620 4.740 4.120 0.000 0.000 0.279 41 V C 1.018 177.149 176.094 0.063 0.000 1.314 41 V CA -0.026 62.302 62.300 0.047 0.000 1.125 41 V CB -1.310 30.532 31.823 0.032 0.000 0.907 41 V HN 0.603 nan 8.190 nan 0.000 0.434 42 A N 0.830 123.710 122.820 0.099 0.000 2.313 42 A HA 0.630 4.950 4.320 0.000 0.000 0.261 42 A C 0.461 178.101 177.584 0.094 0.000 1.090 42 A CA 0.451 52.572 52.037 0.140 0.000 0.807 42 A CB 0.671 19.852 19.000 0.301 0.000 1.055 42 A HN 0.604 nan 8.150 nan 0.000 0.492 43 S N 0.935 116.687 115.700 0.087 0.000 2.499 43 S HA 0.437 4.908 4.470 0.000 0.000 0.279 43 S C -1.706 172.913 174.600 0.032 0.000 1.219 43 S CA -1.453 56.778 58.200 0.051 0.000 1.062 43 S CB 0.697 63.924 63.200 0.045 0.000 0.978 43 S HN 0.402 nan 8.310 nan 0.000 0.489 44 P HA -0.162 nan 4.420 nan 0.000 0.216 44 P C 1.407 178.699 177.300 -0.014 0.000 1.153 44 P CA 1.086 64.182 63.100 -0.006 0.000 0.858 44 P CB 0.114 31.813 31.700 -0.002 0.000 0.789 45 Q N -0.258 119.542 119.800 -0.001 0.000 2.084 45 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 45 Q C 1.326 177.325 176.000 -0.002 0.000 0.978 45 Q CA 1.956 57.758 55.803 -0.001 0.000 0.844 45 Q CB -0.411 28.331 28.738 0.006 0.000 0.898 45 Q HN 0.211 nan 8.270 nan 0.000 0.426 46 D N -0.086 120.321 120.400 0.012 0.000 2.194 46 D HA -0.111 4.529 4.640 0.000 0.000 0.204 46 D C 1.592 177.890 176.300 -0.002 0.000 0.964 46 D CA 0.524 54.540 54.000 0.027 0.000 0.846 46 D CB 0.069 40.909 40.800 0.066 0.000 0.962 46 D HN 0.177 nan 8.370 nan 0.000 0.490 47 L N 0.156 121.347 121.223 -0.053 0.000 2.109 47 L HA -0.017 4.324 4.340 0.000 0.000 0.207 47 L C 2.010 178.778 176.870 -0.171 0.000 1.086 47 L CA 1.335 56.047 54.840 -0.213 0.000 0.760 47 L CB -0.696 41.218 42.059 -0.243 0.000 0.910 47 L HN -0.075 nan 8.230 nan 0.000 0.437 48 S N -1.639 114.005 115.700 -0.093 0.000 2.419 48 S HA -0.110 4.361 4.470 0.000 0.000 0.233 48 S C 1.725 176.294 174.600 -0.052 0.000 1.016 48 S CA 1.464 59.623 58.200 -0.067 0.000 0.974 48 S CB -0.210 62.966 63.200 -0.040 0.000 0.786 48 S HN 0.327 nan 8.310 nan 0.000 0.492 49 V N 1.109 120.998 119.914 -0.040 0.000 2.436 49 V HA 0.229 4.349 4.120 0.000 0.000 0.240 49 V C 2.743 178.826 176.094 -0.018 0.000 1.040 49 V CA 1.153 63.441 62.300 -0.021 0.000 1.052 49 V CB -1.116 30.704 31.823 -0.004 0.000 0.707 49 V HN 0.504 nan 8.190 nan 0.000 0.469 50 A N -0.186 122.625 122.820 -0.014 0.000 2.125 50 A HA 0.125 4.445 4.320 0.000 0.000 0.219 50 A C 2.032 179.606 177.584 -0.016 0.000 1.156 50 A CA 1.894 53.939 52.037 0.013 0.000 0.671 50 A CB -0.341 18.707 19.000 0.081 0.000 0.794 50 A HN 0.595 nan 8.150 nan 0.000 0.459 51 A N -2.209 120.567 122.820 -0.073 0.000 2.358 51 A HA 0.477 4.797 4.320 0.000 0.000 0.223 51 A C 1.469 179.023 177.584 -0.050 0.000 1.218 51 A CA 0.947 52.937 52.037 -0.078 0.000 0.942 51 A CB -0.418 18.484 19.000 -0.164 0.000 1.005 51 A HN 1.848 nan 8.150 nan 0.000 0.514 52 G N 0.266 109.041 108.800 -0.042 0.000 2.370 52 G HA2 -0.189 3.771 3.960 0.000 0.000 0.295 52 G HA3 -0.189 3.771 3.960 0.000 0.000 0.295 52 G C -0.283 174.596 174.900 -0.034 0.000 1.045 52 G CA 0.611 45.694 45.100 -0.029 0.000 1.199 52 G HN 0.549 nan 8.290 nan 0.000 0.513 53 I N 0.091 120.635 120.570 -0.043 0.000 2.647 53 I HA 0.332 4.502 4.170 0.000 0.000 0.295 53 I C -2.230 173.867 176.117 -0.034 0.000 1.078 53 I CA -2.806 58.470 61.300 -0.041 0.000 1.048 53 I CB 2.582 40.547 38.000 -0.059 0.000 1.239 53 I HN -0.099 nan 8.210 nan 0.000 0.421 54 P HA -0.046 nan 4.420 nan 0.000 0.261 54 P C 0.644 177.931 177.300 -0.022 0.000 1.173 54 P CA -0.035 63.053 63.100 -0.020 0.000 0.760 54 P CB 0.561 32.251 31.700 -0.015 0.000 0.783 55 L N 4.443 125.655 121.223 -0.018 0.000 2.051 55 L HA -0.294 4.046 4.340 0.000 0.000 0.214 55 L C 2.084 178.945 176.870 -0.015 0.000 1.076 55 L CA 2.599 57.429 54.840 -0.017 0.000 0.758 55 L CB -1.166 40.886 42.059 -0.012 0.000 0.890 55 L HN 0.409 nan 8.230 nan 0.000 0.433 56 S N -3.097 112.596 115.700 -0.012 0.000 2.402 56 S HA -0.151 4.319 4.470 0.000 0.000 0.229 56 S C 1.797 176.389 174.600 -0.012 0.000 1.021 56 S CA 1.384 59.578 58.200 -0.010 0.000 0.974 56 S CB -1.052 62.144 63.200 -0.007 0.000 0.800 56 S HN 0.525 nan 8.310 nan 0.000 0.484 57 T N 2.567 117.111 114.554 -0.016 0.000 2.904 57 T HA 0.178 4.529 4.350 0.000 0.000 0.267 57 T C 2.220 176.904 174.700 -0.026 0.000 1.059 57 T CA 1.059 63.147 62.100 -0.019 0.000 1.137 57 T CB -0.632 68.223 68.868 -0.022 0.000 0.879 57 T HN 0.580 nan 8.240 nan 0.000 0.467 58 A N 2.060 124.861 122.820 -0.032 0.000 1.858 58 A HA -0.177 4.143 4.320 0.000 0.000 0.216 58 A C 2.242 179.809 177.584 -0.027 0.000 1.190 58 A CA 1.407 53.419 52.037 -0.042 0.000 0.617 58 A CB -0.739 18.234 19.000 -0.046 0.000 0.827 58 A HN 0.546 nan 8.150 nan 0.000 0.443 59 Q N -0.769 119.021 119.800 -0.017 0.000 2.439 59 Q HA -0.147 4.193 4.340 0.000 0.000 0.211 59 Q C 1.930 177.928 176.000 -0.005 0.000 0.978 59 Q CA 1.406 57.204 55.803 -0.008 0.000 0.897 59 Q CB -0.122 28.614 28.738 -0.004 0.000 0.956 59 Q HN 0.769 nan 8.270 nan 0.000 0.483 60 K N 1.132 121.527 120.400 -0.008 0.000 2.141 60 K HA -0.001 4.319 4.320 0.000 0.000 0.202 60 K C 1.846 178.443 176.600 -0.004 0.000 1.045 60 K CA 0.363 56.647 56.287 -0.005 0.000 0.971 60 K CB 0.172 32.668 32.500 -0.006 0.000 0.795 60 K HN 0.086 nan 8.250 nan 0.000 0.459 61 I N 1.351 121.914 120.570 -0.011 0.000 2.454 61 I HA -0.218 3.953 4.170 0.000 0.000 0.254 61 I C 2.021 178.137 176.117 -0.001 0.000 1.156 61 I CA 1.036 62.330 61.300 -0.010 0.000 1.433 61 I CB -0.073 37.912 38.000 -0.025 0.000 1.082 61 I HN 0.184 nan 8.210 nan 0.000 0.432 62 I N 0.348 120.917 120.570 -0.001 0.000 2.716 62 I HA -0.157 4.013 4.170 0.000 0.000 0.259 62 I C 2.525 178.651 176.117 0.015 0.000 1.172 62 I CA 0.740 62.047 61.300 0.012 0.000 1.478 62 I CB -0.184 37.823 38.000 0.011 0.000 1.104 62 I HN 0.160 nan 8.210 nan 0.000 0.439 63 K N 1.396 121.802 120.400 0.010 0.000 2.116 63 K HA -0.121 4.199 4.320 0.000 0.000 0.203 63 K C 1.768 178.375 176.600 0.013 0.000 1.052 63 K CA 1.190 57.484 56.287 0.012 0.000 0.952 63 K CB 0.166 32.671 32.500 0.008 0.000 0.729 63 K HN 0.300 nan 8.250 nan 0.000 0.446 64 E N 0.000 120.206 120.200 0.010 0.000 2.152 64 E HA -0.110 4.241 4.350 0.000 0.000 0.192 64 E C 1.866 178.474 176.600 0.014 0.000 0.983 64 E CA 0.805 57.212 56.400 0.011 0.000 0.818 64 E CB 0.031 29.735 29.700 0.008 0.000 0.758 64 E HN 0.359 nan 8.360 nan 0.000 0.467 65 A N 1.593 124.424 122.820 0.018 0.000 1.968 65 A HA -0.134 4.186 4.320 0.000 0.000 0.217 65 A C 2.098 179.696 177.584 0.023 0.000 1.169 65 A CA 0.976 53.027 52.037 0.024 0.000 0.638 65 A CB -0.314 18.706 19.000 0.033 0.000 0.812 65 A HN 0.037 nan 8.150 nan 0.000 0.446 66 R N -0.341 120.173 120.500 0.023 0.000 2.092 66 R HA -0.151 4.189 4.340 0.000 0.000 0.231 66 R C 1.139 177.451 176.300 0.020 0.000 1.119 66 R CA 1.767 57.881 56.100 0.023 0.000 0.970 66 R CB -0.239 30.076 30.300 0.024 0.000 0.864 66 R HN 0.432 nan 8.270 nan 0.000 0.440 67 D N 0.324 120.734 120.400 0.017 0.000 2.103 67 D HA -0.060 4.580 4.640 0.000 0.000 0.199 67 D C 1.724 178.031 176.300 0.011 0.000 0.978 67 D CA 1.474 55.483 54.000 0.015 0.000 0.829 67 D CB -0.322 40.486 40.800 0.014 0.000 0.981 67 D HN 0.301 nan 8.370 nan 0.000 0.464 68 A N 0.786 123.612 122.820 0.011 0.000 2.093 68 A HA -0.143 4.177 4.320 0.000 0.000 0.222 68 A C 0.869 178.455 177.584 0.004 0.000 1.162 68 A CA 0.651 52.694 52.037 0.009 0.000 0.655 68 A CB -0.556 18.452 19.000 0.012 0.000 0.805 68 A HN 0.151 nan 8.150 nan 0.000 0.461 69 L N 1.229 122.454 121.223 0.003 0.000 2.462 69 L HA 0.039 4.379 4.340 0.000 0.000 0.272 69 L C 0.543 177.401 176.870 -0.020 0.000 1.166 69 L CA 0.454 55.290 54.840 -0.008 0.000 0.880 69 L CB 0.153 42.208 42.059 -0.006 0.000 1.142 69 L HN 0.343 nan 8.230 nan 0.000 0.473 70 D N 4.790 125.171 120.400 -0.031 0.000 2.801 70 D HA -0.003 4.638 4.640 0.000 0.000 0.232 70 D C 0.040 176.286 176.300 -0.090 0.000 1.128 70 D CA -0.351 53.623 54.000 -0.044 0.000 1.003 70 D CB 0.147 40.928 40.800 -0.032 0.000 1.110 70 D HN 0.192 nan 8.370 nan 0.000 0.477 71 I N 2.668 123.171 120.570 -0.112 0.000 2.294 71 I HA 0.152 4.322 4.170 0.000 0.000 0.295 71 I C 0.552 176.495 176.117 -0.290 0.000 1.098 71 I CA -0.248 60.910 61.300 -0.238 0.000 1.277 71 I CB 0.201 38.076 38.000 -0.210 0.000 1.434 71 I HN 0.020 nan 8.210 nan 0.000 0.498 72 R N 5.850 126.150 120.500 -0.333 0.000 2.439 72 R HA 0.433 4.773 4.340 0.000 0.000 0.310 72 R C -1.232 174.882 176.300 -0.311 0.000 0.955 72 R CA -0.600 55.364 56.100 -0.226 0.000 0.853 72 R CB 0.698 30.942 30.300 -0.093 0.000 1.171 72 R HN 0.193 nan 8.270 nan 0.000 0.449 73 F N 4.109 124.063 119.950 0.008 0.000 2.423 73 F HA 0.361 4.889 4.527 0.000 0.000 0.356 73 F C 0.888 176.691 175.800 0.005 0.000 1.170 73 F CA -0.240 57.764 58.000 0.006 0.000 1.163 73 F CB 0.690 39.693 39.000 0.006 0.000 1.318 73 F HN 0.117 nan 8.300 nan 0.000 0.569 74 K N 1.741 122.211 120.400 0.117 0.000 2.185 74 K HA 0.248 4.568 4.320 0.000 0.000 0.271 74 K C 0.610 177.262 176.600 0.087 0.000 1.013 74 K CA -0.505 55.829 56.287 0.078 0.000 0.943 74 K CB 0.959 33.478 32.500 0.033 0.000 0.998 74 K HN 0.568 nan 8.250 nan 0.000 0.468 75 T N -1.082 113.508 114.554 0.061 0.000 2.813 75 T HA 0.142 4.492 4.350 0.000 0.000 0.297 75 T C 1.351 176.074 174.700 0.039 0.000 1.036 75 T CA -0.253 61.876 62.100 0.048 0.000 1.044 75 T CB 1.243 70.130 68.868 0.032 0.000 0.993 75 T HN 0.583 nan 8.240 nan 0.000 0.535 76 A N 1.054 123.893 122.820 0.032 0.000 1.858 76 A HA 0.016 4.336 4.320 0.000 0.000 0.216 76 A C 2.190 179.785 177.584 0.018 0.000 1.190 76 A CA 1.490 53.542 52.037 0.026 0.000 0.617 76 A CB -1.112 17.900 19.000 0.021 0.000 0.827 76 A HN 0.818 nan 8.150 nan 0.000 0.443 77 L N 0.225 121.457 121.223 0.015 0.000 2.013 77 L HA -0.232 4.108 4.340 0.000 0.000 0.212 77 L C 2.323 179.199 176.870 0.009 0.000 1.073 77 L CA 2.787 57.634 54.840 0.011 0.000 0.753 77 L CB -0.745 41.320 42.059 0.010 0.000 0.890 77 L HN 0.637 nan 8.230 nan 0.000 0.432 78 E N -1.263 118.944 120.200 0.012 0.000 2.110 78 E HA -0.185 4.165 4.350 0.000 0.000 0.193 78 E C 2.029 178.632 176.600 0.004 0.000 0.988 78 E CA 1.477 57.881 56.400 0.008 0.000 0.804 78 E CB 0.026 29.733 29.700 0.011 0.000 0.745 78 E HN 0.433 nan 8.360 nan 0.000 0.458 79 V N 1.268 121.187 119.914 0.009 0.000 2.548 79 V HA -0.206 3.914 4.120 0.000 0.000 0.249 79 V C 2.404 178.500 176.094 0.003 0.000 1.055 79 V CA 1.902 64.205 62.300 0.005 0.000 1.065 79 V CB -0.452 31.379 31.823 0.012 0.000 0.681 79 V HN 0.253 nan 8.190 nan 0.000 0.462 80 K N 0.088 120.491 120.400 0.005 0.000 2.148 80 K HA -0.176 4.144 4.320 0.000 0.000 0.204 80 K C 2.213 178.813 176.600 -0.000 0.000 1.050 80 K CA 1.095 57.384 56.287 0.003 0.000 0.942 80 K CB -0.017 32.486 32.500 0.005 0.000 0.724 80 K HN 0.217 nan 8.250 nan 0.000 0.446 81 K N 1.150 121.549 120.400 -0.002 0.000 2.097 81 K HA -0.125 4.195 4.320 0.000 0.000 0.205 81 K C 1.889 178.483 176.600 -0.009 0.000 1.050 81 K CA 1.491 57.776 56.287 -0.005 0.000 0.938 81 K CB -0.081 32.416 32.500 -0.005 0.000 0.718 81 K HN 0.389 nan 8.250 nan 0.000 0.442 82 E N 0.285 120.478 120.200 -0.012 0.000 2.153 82 E HA -0.135 4.215 4.350 0.000 0.000 0.194 82 E C 2.154 178.744 176.600 -0.015 0.000 0.988 82 E CA 0.790 57.178 56.400 -0.019 0.000 0.811 82 E CB 0.001 29.687 29.700 -0.023 0.000 0.746 82 E HN 0.229 nan 8.360 nan 0.000 0.466 83 R N 0.074 120.569 120.500 -0.008 0.000 2.090 83 R HA 0.034 4.374 4.340 0.000 0.000 0.228 83 R C 2.255 178.552 176.300 -0.004 0.000 1.110 83 R CA 1.040 57.137 56.100 -0.005 0.000 0.973 83 R CB -0.065 30.234 30.300 -0.001 0.000 0.869 83 R HN 0.194 nan 8.270 nan 0.000 0.440 84 M N 0.012 119.610 119.600 -0.004 0.000 2.492 84 M HA -0.053 4.427 4.480 0.000 0.000 0.262 84 M C 1.369 177.667 176.300 -0.005 0.000 1.090 84 M CA 0.905 56.203 55.300 -0.002 0.000 1.110 84 M CB -0.115 32.484 32.600 -0.001 0.000 1.407 84 M HN 0.043 nan 8.290 nan 0.000 0.470 85 N N 0.173 118.867 118.700 -0.009 0.000 2.467 85 N HA 0.047 4.787 4.740 0.000 0.000 0.184 85 N C -0.592 174.910 175.510 -0.014 0.000 1.106 85 N CA 0.267 53.309 53.050 -0.013 0.000 0.892 85 N CB 0.686 39.161 38.487 -0.020 0.000 0.969 85 N HN -0.014 nan 8.380 nan 0.000 0.454 86 V N -0.393 119.515 119.914 -0.010 0.000 3.120 86 V HA 0.402 4.522 4.120 0.000 0.000 0.303 86 V C -1.353 174.741 176.094 -0.001 0.000 1.238 86 V CA -0.948 61.347 62.300 -0.007 0.000 1.008 86 V CB 2.280 34.094 31.823 -0.015 0.000 1.064 86 V HN -0.072 nan 8.190 nan 0.000 0.434 87 K N 2.843 123.246 120.400 0.005 0.000 2.482 87 K HA 0.685 5.005 4.320 0.000 0.000 0.251 87 K C -1.284 175.323 176.600 0.013 0.000 0.936 87 K CA -0.508 55.784 56.287 0.009 0.000 0.791 87 K CB 1.745 34.252 32.500 0.011 0.000 1.213 87 K HN 0.635 nan 8.250 nan 0.000 0.428 88 K N 3.608 124.016 120.400 0.013 0.000 2.385 88 K HA 0.545 4.865 4.320 0.000 0.000 0.248 88 K C -0.415 176.195 176.600 0.017 0.000 0.955 88 K CA -0.924 55.373 56.287 0.017 0.000 0.816 88 K CB 1.968 34.477 32.500 0.014 0.000 1.250 88 K HN 0.432 nan 8.250 nan 0.000 0.434 89 I N 1.561 122.145 120.570 0.022 0.000 2.325 89 I HA 0.055 4.225 4.170 0.000 0.000 0.291 89 I C 0.634 176.759 176.117 0.014 0.000 1.019 89 I CA -0.343 60.969 61.300 0.021 0.000 1.302 89 I CB 1.391 39.408 38.000 0.029 0.000 1.401 89 I HN 0.526 nan 8.210 nan 0.000 0.485 90 S N 3.681 119.383 115.700 0.005 0.000 2.548 90 S HA 0.073 4.544 4.470 0.000 0.000 0.277 90 S C 1.409 175.995 174.600 -0.024 0.000 1.315 90 S CA -0.084 58.111 58.200 -0.008 0.000 1.050 90 S CB 1.089 64.285 63.200 -0.007 0.000 0.918 90 S HN 0.822 nan 8.310 nan 0.000 0.497 91 T N 1.986 116.511 114.554 -0.048 0.000 2.904 91 T HA 0.243 4.593 4.350 0.000 0.000 0.267 91 T C 1.522 176.164 174.700 -0.097 0.000 1.059 91 T CA 1.233 63.274 62.100 -0.098 0.000 1.137 91 T CB -0.715 68.051 68.868 -0.171 0.000 0.879 91 T HN 1.754 nan 8.240 nan 0.000 0.467 92 G N 0.467 109.226 108.800 -0.069 0.000 2.316 92 G HA2 -0.129 3.831 3.960 0.000 0.000 0.203 92 G HA3 -0.129 3.831 3.960 0.000 0.000 0.203 92 G C 0.299 175.175 174.900 -0.040 0.000 0.999 92 G CA 0.275 45.346 45.100 -0.048 0.000 0.649 92 G HN 1.309 nan 8.290 nan 0.000 0.489 93 S N 0.871 116.531 115.700 -0.066 0.000 2.474 93 S HA 0.572 5.042 4.470 0.000 0.000 0.321 93 S C 1.319 175.906 174.600 -0.022 0.000 1.080 93 S CA 0.044 58.226 58.200 -0.029 0.000 1.106 93 S CB 1.747 64.923 63.200 -0.039 0.000 0.984 93 S HN 0.151 nan 8.310 nan 0.000 0.464 94 Q N 3.664 123.466 119.800 0.003 0.000 2.112 94 Q HA -0.135 4.205 4.340 0.000 0.000 0.206 94 Q C 2.423 178.431 176.000 0.012 0.000 0.987 94 Q CA 2.129 57.935 55.803 0.006 0.000 0.858 94 Q CB -1.159 27.587 28.738 0.012 0.000 0.905 94 Q HN 0.950 nan 8.270 nan 0.000 0.420 95 A N 1.214 124.054 122.820 0.033 0.000 1.849 95 A HA -0.222 4.098 4.320 0.000 0.000 0.217 95 A C 2.121 179.727 177.584 0.037 0.000 1.202 95 A CA 1.797 53.863 52.037 0.049 0.000 0.629 95 A CB -1.012 18.044 19.000 0.093 0.000 0.834 95 A HN 0.355 nan 8.150 nan 0.000 0.447 96 L N 0.332 121.565 121.223 0.017 0.000 2.013 96 L HA -0.234 4.106 4.340 0.000 0.000 0.212 96 L C 1.739 178.591 176.870 -0.029 0.000 1.073 96 L CA 2.786 57.599 54.840 -0.045 0.000 0.753 96 L CB -1.401 40.497 42.059 -0.269 0.000 0.890 96 L HN 0.470 nan 8.230 nan 0.000 0.432 97 D N -0.747 119.633 120.400 -0.034 0.000 2.158 97 D HA -0.150 4.490 4.640 0.000 0.000 0.197 97 D C 2.120 178.420 176.300 0.000 0.000 0.995 97 D CA 1.444 55.435 54.000 -0.015 0.000 0.846 97 D CB -0.464 40.327 40.800 -0.015 0.000 0.941 97 D HN 0.526 nan 8.370 nan 0.000 0.456 98 G N 0.135 108.938 108.800 0.005 0.000 2.421 98 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 98 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 98 G C 1.496 176.402 174.900 0.010 0.000 1.143 98 G CA 0.414 45.519 45.100 0.009 0.000 0.784 98 G HN 0.249 nan 8.290 nan 0.000 0.541 99 L N 0.547 121.779 121.223 0.015 0.000 2.093 99 L HA 0.169 4.509 4.340 0.000 0.000 0.208 99 L C 2.053 178.928 176.870 0.008 0.000 1.085 99 L CA 1.324 56.173 54.840 0.016 0.000 0.755 99 L CB -0.292 41.785 42.059 0.030 0.000 0.904 99 L HN 0.156 nan 8.230 nan 0.000 0.435 100 L N 0.507 121.736 121.223 0.011 0.000 2.672 100 L HA 0.256 4.596 4.340 0.000 0.000 0.236 100 L C 1.336 178.211 176.870 0.008 0.000 1.186 100 L CA 0.242 55.087 54.840 0.008 0.000 0.977 100 L CB -1.135 40.938 42.059 0.024 0.000 1.203 100 L HN 0.426 nan 8.230 nan 0.000 0.448 101 A N 0.343 123.167 122.820 0.007 0.000 2.799 101 A HA -0.173 4.148 4.320 0.000 0.000 0.287 101 A C 1.399 178.987 177.584 0.006 0.000 1.484 101 A CA 1.069 53.110 52.037 0.006 0.000 0.813 101 A CB -1.729 17.277 19.000 0.011 0.000 1.009 101 A HN 0.875 nan 8.150 nan 0.000 0.545 102 G N -3.846 104.957 108.800 0.006 0.000 3.033 102 G HA2 0.551 4.511 3.960 0.000 0.000 0.196 102 G HA3 0.551 4.511 3.960 0.000 0.000 0.196 102 G C 0.791 175.695 174.900 0.007 0.000 1.078 102 G CA 1.034 46.138 45.100 0.005 0.000 0.805 102 G HN 2.954 nan 8.290 nan 0.000 0.472 103 G N -0.720 108.088 108.800 0.012 0.000 2.345 103 G HA2 0.494 4.455 3.960 0.000 0.000 0.285 103 G HA3 0.494 4.455 3.960 0.000 0.000 0.285 103 G C -1.559 173.360 174.900 0.032 0.000 1.297 103 G CA -0.138 44.973 45.100 0.018 0.000 0.875 103 G HN 0.879 nan 8.290 nan 0.000 0.506 104 I N 1.831 122.428 120.570 0.045 0.000 2.517 104 I HA 0.250 4.420 4.170 0.000 0.000 0.285 104 I C 0.781 176.920 176.117 0.038 0.000 1.106 104 I CA 0.323 61.657 61.300 0.057 0.000 1.402 104 I CB 0.879 38.929 38.000 0.083 0.000 1.399 104 I HN 0.414 nan 8.210 nan 0.000 0.535 105 E N 3.982 124.199 120.200 0.029 0.000 2.343 105 E HA 0.300 4.650 4.350 0.000 0.000 0.269 105 E C 0.345 176.962 176.600 0.028 0.000 1.047 105 E CA -0.435 55.980 56.400 0.025 0.000 0.874 105 E CB 0.834 30.547 29.700 0.022 0.000 1.033 105 E HN 0.698 nan 8.360 nan 0.000 0.409 106 T N 0.051 114.622 114.554 0.028 0.000 2.753 106 T HA 0.176 4.527 4.350 0.000 0.000 0.309 106 T C 0.842 175.561 174.700 0.030 0.000 1.043 106 T CA -0.656 61.464 62.100 0.033 0.000 0.964 106 T CB 0.562 69.450 68.868 0.034 0.000 1.206 106 T HN 0.524 nan 8.240 nan 0.000 0.528 107 R N -1.409 119.112 120.500 0.035 0.000 4.018 107 R HA -0.151 4.189 4.340 0.000 0.000 0.412 107 R C 0.352 176.670 176.300 0.030 0.000 1.112 107 R CA 1.736 57.856 56.100 0.033 0.000 1.358 107 R CB -2.712 27.604 30.300 0.026 0.000 1.925 107 R HN 0.976 nan 8.270 nan 0.000 0.561 108 T N -0.628 113.941 114.554 0.025 0.000 2.900 108 T HA 0.653 5.003 4.350 0.000 0.000 0.295 108 T C -0.461 174.239 174.700 0.001 0.000 1.044 108 T CA -0.577 61.532 62.100 0.014 0.000 0.995 108 T CB 1.435 70.311 68.868 0.014 0.000 1.072 108 T HN 0.202 nan 8.240 nan 0.000 0.473 109 M N 3.535 123.125 119.600 -0.015 0.000 2.144 109 M HA 0.519 4.999 4.480 0.000 0.000 0.356 109 M C -0.933 175.331 176.300 -0.060 0.000 1.217 109 M CA -0.003 55.277 55.300 -0.032 0.000 1.087 109 M CB 0.902 33.477 32.600 -0.043 0.000 1.609 109 M HN 0.589 nan 8.290 nan 0.000 0.467 110 T N 4.209 118.722 114.554 -0.067 0.000 2.807 110 T HA 0.367 4.717 4.350 0.000 0.000 0.279 110 T C -1.164 173.431 174.700 -0.175 0.000 0.993 110 T CA -0.679 61.330 62.100 -0.150 0.000 0.970 110 T CB 1.437 70.214 68.868 -0.151 0.000 0.950 110 T HN 0.708 nan 8.240 nan 0.000 0.441 111 E N 2.486 122.525 120.200 -0.268 0.000 2.199 111 E HA 0.505 4.855 4.350 0.000 0.000 0.269 111 E C -1.521 174.857 176.600 -0.370 0.000 0.899 111 E CA -0.710 55.582 56.400 -0.180 0.000 0.772 111 E CB 1.018 30.678 29.700 -0.067 0.000 1.155 111 E HN 0.450 nan 8.360 nan 0.000 0.408 112 F N 4.786 124.730 119.950 -0.010 0.000 2.449 112 F HA 0.412 4.939 4.527 0.000 0.000 0.342 112 F C -0.461 175.335 175.800 -0.007 0.000 1.127 112 F CA -0.843 57.107 58.000 -0.083 0.000 0.975 112 F CB 0.997 39.956 39.000 -0.067 0.000 1.146 112 F HN 0.341 nan 8.300 nan 0.000 0.444 113 F N 0.874 120.886 119.950 0.104 0.000 2.563 113 F HA 1.033 5.561 4.527 0.000 0.000 0.316 113 F C -0.348 175.497 175.800 0.074 0.000 1.076 113 F CA -1.597 56.438 58.000 0.059 0.000 0.921 113 F CB 1.752 40.744 39.000 -0.012 0.000 1.209 113 F HN 0.667 nan 8.300 nan 0.000 0.462 114 G N 1.025 110.017 108.800 0.320 0.000 2.328 114 G HA2 0.308 4.268 3.960 0.000 0.000 0.295 114 G HA3 0.308 4.268 3.960 0.000 0.000 0.295 114 G C -2.034 172.974 174.900 0.179 0.000 1.413 114 G CA -0.943 44.286 45.100 0.215 0.000 0.817 114 G HN 1.055 nan 8.290 nan 0.000 0.546 115 E N -0.508 119.784 120.200 0.154 0.000 2.425 115 E HA 0.276 4.626 4.350 0.000 0.000 0.258 115 E C -0.407 176.305 176.600 0.187 0.000 1.151 115 E CA -0.645 55.851 56.400 0.161 0.000 0.958 115 E CB 0.597 30.378 29.700 0.135 0.000 0.968 115 E HN 0.395 nan 8.360 nan 0.000 0.451 116 F N 1.657 121.638 119.950 0.051 0.000 2.578 116 F HA 0.191 4.718 4.527 0.000 0.000 0.376 116 F C 1.291 177.106 175.800 0.026 0.000 1.085 116 F CA 1.219 59.243 58.000 0.041 0.000 1.260 116 F CB 0.283 39.304 39.000 0.035 0.000 1.095 116 F HN 0.698 nan 8.300 nan 0.000 0.573 117 G N 2.906 111.803 108.800 0.161 0.000 2.159 117 G HA2 -0.371 3.589 3.960 0.000 0.000 0.256 117 G HA3 -0.371 3.589 3.960 0.000 0.000 0.256 117 G C 0.961 175.909 174.900 0.079 0.000 0.977 117 G CA 0.602 45.811 45.100 0.180 0.000 0.652 117 G HN 1.140 nan 8.290 nan 0.000 0.531 118 S N -0.431 115.304 115.700 0.058 0.000 2.555 118 S HA 0.381 4.851 4.470 0.000 0.000 0.230 118 S C 2.049 176.669 174.600 0.034 0.000 0.978 118 S CA 1.328 59.550 58.200 0.037 0.000 0.934 118 S CB 0.089 63.320 63.200 0.051 0.000 0.766 118 S HN 2.380 nan 8.310 nan 0.000 0.533 119 G N 1.177 109.988 108.800 0.018 0.000 2.145 119 G HA2 -0.205 3.755 3.960 0.000 0.000 0.176 119 G HA3 -0.205 3.755 3.960 0.000 0.000 0.176 119 G C 0.489 175.381 174.900 -0.014 0.000 1.013 119 G CA 0.141 45.262 45.100 0.034 0.000 0.689 119 G HN 0.555 nan 8.290 nan 0.000 0.506 120 K N -0.477 119.902 120.400 -0.035 0.000 2.076 120 K HA 0.071 4.391 4.320 0.000 0.000 0.204 120 K C 2.463 179.043 176.600 -0.033 0.000 1.051 120 K CA 1.555 57.812 56.287 -0.049 0.000 0.949 120 K CB -0.258 32.249 32.500 0.012 0.000 0.726 120 K HN 0.219 nan 8.250 nan 0.000 0.443 121 T N 1.500 116.038 114.554 -0.026 0.000 2.777 121 T HA -0.130 4.220 4.350 0.000 0.000 0.266 121 T C 1.765 176.501 174.700 0.060 0.000 1.040 121 T CA 1.320 63.454 62.100 0.056 0.000 1.141 121 T CB -0.148 68.694 68.868 -0.044 0.000 0.868 121 T HN 0.129 nan 8.240 nan 0.000 0.444 122 Q N 0.811 120.572 119.800 -0.065 0.000 2.030 122 Q HA 0.005 4.345 4.340 0.000 0.000 0.204 122 Q C 2.242 178.233 176.000 -0.015 0.000 0.986 122 Q CA 0.956 56.706 55.803 -0.089 0.000 0.843 122 Q CB -1.023 27.678 28.738 -0.062 0.000 0.904 122 Q HN 0.272 nan 8.270 nan 0.000 0.420 123 L N 0.059 121.235 121.223 -0.079 0.000 2.021 123 L HA -0.245 4.095 4.340 0.000 0.000 0.215 123 L C 2.183 179.020 176.870 -0.056 0.000 1.074 123 L CA 1.707 56.439 54.840 -0.180 0.000 0.760 123 L CB -0.996 40.795 42.059 -0.447 0.000 0.889 123 L HN 0.356 nan 8.230 nan 0.000 0.433 124 C N -1.119 118.223 119.300 0.070 0.000 2.413 124 C HA -0.215 4.245 4.460 0.000 0.000 0.277 124 C C 2.603 177.758 174.990 0.276 0.000 1.228 124 C CA 1.049 60.185 59.018 0.198 0.000 1.731 124 C CB -1.265 26.664 27.740 0.315 0.000 2.042 124 C HN 0.648 nan 8.230 nan 0.000 0.468 125 H N -0.141 119.026 119.070 0.162 0.000 2.321 125 H HA -0.145 4.412 4.556 0.000 0.000 0.300 125 H C 2.146 177.499 175.328 0.043 0.000 1.087 125 H CA 1.976 58.080 56.048 0.093 0.000 1.319 125 H CB -0.615 29.126 29.762 -0.034 0.000 1.379 125 H HN 0.389 nan 8.280 nan 0.000 0.501 126 Q N 0.768 120.650 119.800 0.137 0.000 2.077 126 Q HA -0.120 4.220 4.340 0.000 0.000 0.206 126 Q C 2.149 178.173 176.000 0.040 0.000 0.989 126 Q CA 1.489 57.319 55.803 0.046 0.000 0.853 126 Q CB -0.481 28.243 28.738 -0.022 0.000 0.907 126 Q HN 0.515 nan 8.270 nan 0.000 0.418 127 L N -0.528 120.719 121.223 0.041 0.000 2.141 127 L HA -0.096 4.244 4.340 0.000 0.000 0.209 127 L C 2.151 179.064 176.870 0.072 0.000 1.094 127 L CA 1.112 55.977 54.840 0.042 0.000 0.763 127 L CB -0.359 41.722 42.059 0.037 0.000 0.908 127 L HN 0.137 nan 8.230 nan 0.000 0.437 128 S N -0.742 115.024 115.700 0.110 0.000 2.474 128 S HA -0.086 4.385 4.470 0.000 0.000 0.235 128 S C 1.830 176.479 174.600 0.081 0.000 0.997 128 S CA 0.648 58.919 58.200 0.118 0.000 0.949 128 S CB 0.100 63.403 63.200 0.171 0.000 0.766 128 S HN 0.178 nan 8.310 nan 0.000 0.517 129 V N 1.800 121.754 119.914 0.067 0.000 2.490 129 V HA 0.020 4.140 4.120 0.000 0.000 0.238 129 V C 1.803 177.917 176.094 0.033 0.000 1.056 129 V CA 0.871 63.199 62.300 0.047 0.000 1.075 129 V CB -0.621 31.228 31.823 0.042 0.000 0.746 129 V HN 0.289 nan 8.190 nan 0.000 0.479 130 N N 0.578 119.295 118.700 0.027 0.000 2.184 130 N HA -0.185 4.555 4.740 0.000 0.000 0.190 130 N C 1.655 177.178 175.510 0.021 0.000 1.011 130 N CA 1.453 54.514 53.050 0.018 0.000 0.867 130 N CB -0.741 37.751 38.487 0.008 0.000 0.993 130 N HN 0.315 nan 8.380 nan 0.000 0.433 131 V N 1.099 121.031 119.914 0.030 0.000 2.469 131 V HA -0.251 3.869 4.120 0.000 0.000 0.251 131 V C 1.727 177.838 176.094 0.027 0.000 1.064 131 V CA 1.747 64.067 62.300 0.033 0.000 1.066 131 V CB -0.284 31.565 31.823 0.044 0.000 0.667 131 V HN 0.428 nan 8.190 nan 0.000 0.461 132 Q N -0.564 119.251 119.800 0.024 0.000 2.378 132 Q HA 0.097 4.437 4.340 0.000 0.000 0.205 132 Q C 0.664 176.673 176.000 0.014 0.000 0.954 132 Q CA 0.206 56.019 55.803 0.017 0.000 0.901 132 Q CB 0.026 28.772 28.738 0.013 0.000 0.981 132 Q HN 0.512 nan 8.270 nan 0.000 0.483 133 L N 3.138 124.370 121.223 0.015 0.000 2.452 133 L HA 0.176 4.516 4.340 0.000 0.000 0.267 133 L C -1.964 174.913 176.870 0.012 0.000 1.188 133 L CA -1.797 53.050 54.840 0.012 0.000 0.821 133 L CB 0.037 42.102 42.059 0.010 0.000 1.102 133 L HN -0.066 nan 8.230 nan 0.000 0.470 134 P HA 0.150 nan 4.420 nan 0.000 0.275 134 P C -2.334 174.972 177.300 0.010 0.000 1.228 134 P CA -1.651 61.455 63.100 0.010 0.000 0.786 134 P CB 0.566 32.271 31.700 0.009 0.000 0.927 135 P HA -0.278 nan 4.420 nan 0.000 0.222 135 P C 1.625 178.929 177.300 0.008 0.000 1.155 135 P CA 2.010 65.116 63.100 0.010 0.000 0.890 135 P CB -0.244 31.462 31.700 0.010 0.000 0.790 136 E N 0.303 120.507 120.200 0.007 0.000 2.118 136 E HA -0.210 4.140 4.350 0.000 0.000 0.195 136 E C 1.286 177.889 176.600 0.006 0.000 0.992 136 E CA 1.336 57.739 56.400 0.006 0.000 0.804 136 E CB -0.759 28.944 29.700 0.006 0.000 0.741 136 E HN 0.305 nan 8.360 nan 0.000 0.458 137 K N -0.109 120.295 120.400 0.006 0.000 2.387 137 K HA 0.139 4.459 4.320 0.000 0.000 0.198 137 K C 0.678 177.281 176.600 0.005 0.000 1.022 137 K CA 0.444 56.734 56.287 0.005 0.000 1.128 137 K CB 0.836 33.339 32.500 0.005 0.000 0.853 137 K HN 0.399 nan 8.250 nan 0.000 0.523 138 G N 0.556 109.359 108.800 0.006 0.000 2.195 138 G HA2 -0.215 3.746 3.960 0.000 0.000 0.224 138 G HA3 -0.215 3.746 3.960 0.000 0.000 0.224 138 G C 0.462 175.367 174.900 0.008 0.000 0.990 138 G CA -0.181 44.922 45.100 0.005 0.000 0.639 138 G HN 0.497 nan 8.290 nan 0.000 0.514 139 G N -0.880 107.926 108.800 0.010 0.000 2.695 139 G HA2 0.664 4.624 3.960 0.000 0.000 0.213 139 G HA3 0.664 4.624 3.960 0.000 0.000 0.213 139 G C 0.578 175.488 174.900 0.017 0.000 1.406 139 G CA -0.140 44.968 45.100 0.014 0.000 1.049 139 G HN 0.748 nan 8.290 nan 0.000 0.573 140 L N -0.665 120.570 121.223 0.020 0.000 3.606 140 L HA 0.238 4.578 4.340 0.000 0.000 0.336 140 L C 0.740 177.623 176.870 0.023 0.000 1.300 140 L CA -0.216 54.638 54.840 0.022 0.000 1.050 140 L CB 0.719 42.794 42.059 0.027 0.000 1.439 140 L HN 0.473 nan 8.230 nan 0.000 0.621 141 S N 1.577 117.288 115.700 0.020 0.000 3.410 141 S HA -0.152 4.318 4.470 0.000 0.000 0.369 141 S C 0.581 175.194 174.600 0.022 0.000 0.961 141 S CA 0.822 59.032 58.200 0.018 0.000 1.248 141 S CB -0.908 62.302 63.200 0.016 0.000 0.914 141 S HN 0.740 nan 8.310 nan 0.000 0.497 142 G N 0.011 108.826 108.800 0.026 0.000 2.818 142 G HA2 0.664 4.624 3.960 0.000 0.000 0.286 142 G HA3 0.664 4.624 3.960 0.000 0.000 0.286 142 G C -0.899 174.019 174.900 0.031 0.000 1.364 142 G CA -0.987 44.133 45.100 0.033 0.000 0.938 142 G HN 0.276 nan 8.290 nan 0.000 0.490 143 K N -0.716 119.709 120.400 0.042 0.000 2.139 143 K HA 0.713 5.033 4.320 0.000 0.000 0.243 143 K C -0.433 176.208 176.600 0.068 0.000 0.983 143 K CA -0.510 55.796 56.287 0.031 0.000 0.890 143 K CB 2.148 34.663 32.500 0.025 0.000 1.090 143 K HN 0.582 nan 8.250 nan 0.000 0.445 144 A N 1.055 123.914 122.820 0.065 0.000 2.374 144 A HA 0.576 4.896 4.320 0.000 0.000 0.317 144 A C -1.033 176.644 177.584 0.154 0.000 1.094 144 A CA -0.713 51.386 52.037 0.104 0.000 0.765 144 A CB 1.320 20.381 19.000 0.102 0.000 1.268 144 A HN 0.363 nan 8.150 nan 0.000 0.438 145 V N 1.893 121.901 119.914 0.158 0.000 2.384 145 V HA 0.291 4.411 4.120 0.000 0.000 0.287 145 V C -1.149 175.013 176.094 0.113 0.000 1.020 145 V CA -0.273 62.127 62.300 0.166 0.000 0.850 145 V CB 1.030 32.911 31.823 0.097 0.000 0.987 145 V HN 0.783 nan 8.190 nan 0.000 0.436 146 Y N 5.756 126.008 120.300 -0.081 0.000 2.478 146 Y HA 0.561 5.111 4.550 0.000 0.000 0.329 146 Y C 0.099 175.832 175.900 -0.279 0.000 0.967 146 Y CA -0.629 57.380 58.100 -0.151 0.000 1.255 146 Y CB 0.940 39.278 38.460 -0.203 0.000 1.103 146 Y HN 0.557 nan 8.280 nan 0.000 0.497 147 I N 5.665 126.052 120.570 -0.305 0.000 2.308 147 I HA 0.073 4.243 4.170 0.000 0.000 0.293 147 I C -0.308 175.616 176.117 -0.323 0.000 1.078 147 I CA -0.067 61.070 61.300 -0.273 0.000 1.292 147 I CB 0.348 38.251 38.000 -0.161 0.000 1.423 147 I HN 0.550 nan 8.210 nan 0.000 0.493 148 D N 4.973 125.235 120.400 -0.231 0.000 2.347 148 D HA 0.123 4.763 4.640 0.000 0.000 0.235 148 D C 0.867 177.185 176.300 0.031 0.000 1.149 148 D CA 0.063 54.066 54.000 0.005 0.000 0.850 148 D CB 1.492 42.466 40.800 0.289 0.000 1.061 148 D HN 0.425 nan 8.370 nan 0.000 0.487 149 T N 2.717 117.277 114.554 0.011 0.000 2.814 149 T HA -0.033 4.317 4.350 0.000 0.000 0.254 149 T C 0.721 175.463 174.700 0.071 0.000 1.037 149 T CA 0.926 63.023 62.100 -0.005 0.000 1.143 149 T CB 0.176 68.935 68.868 -0.183 0.000 0.866 149 T HN 0.423 nan 8.240 nan 0.000 0.431 150 E N 0.223 120.467 120.200 0.074 0.000 2.609 150 E HA 0.391 4.741 4.350 0.000 0.000 0.208 150 E C 0.311 177.017 176.600 0.175 0.000 1.013 150 E CA -0.382 56.094 56.400 0.127 0.000 1.093 150 E CB 0.573 30.323 29.700 0.084 0.000 1.129 150 E HN 0.444 nan 8.360 nan 0.000 0.450 151 G N 2.277 111.214 108.800 0.228 0.000 2.370 151 G HA2 -0.316 3.644 3.960 0.000 0.000 0.293 151 G HA3 -0.316 3.644 3.960 0.000 0.000 0.293 151 G C 0.694 175.754 174.900 0.267 0.000 0.992 151 G CA 0.897 46.160 45.100 0.272 0.000 1.247 151 G HN 0.433 nan 8.290 nan 0.000 0.505 152 T N -2.360 112.400 114.554 0.344 0.000 2.985 152 T HA 0.372 4.722 4.350 0.000 0.000 0.254 152 T C 0.925 175.880 174.700 0.425 0.000 1.021 152 T CA 0.106 62.392 62.100 0.309 0.000 0.957 152 T CB 0.319 69.353 68.868 0.276 0.000 1.047 152 T HN 0.767 nan 8.240 nan 0.000 0.511 153 F N 3.981 124.153 119.950 0.371 0.000 2.578 153 F HA 0.442 4.969 4.527 0.000 0.000 0.376 153 F C 0.254 176.164 175.800 0.182 0.000 1.085 153 F CA -0.772 57.361 58.000 0.222 0.000 1.260 153 F CB 0.444 39.520 39.000 0.127 0.000 1.095 153 F HN -0.104 nan 8.300 nan 0.000 0.573 154 R N 8.430 128.711 120.500 -0.365 0.000 2.371 154 R HA 0.038 4.378 4.340 0.000 0.000 0.312 154 R C 0.803 176.685 176.300 -0.697 0.000 0.980 154 R CA -0.475 55.346 56.100 -0.465 0.000 0.867 154 R CB 0.400 30.456 30.300 -0.407 0.000 1.163 154 R HN 0.957 nan 8.270 nan 0.000 0.492 155 W N 2.690 123.681 121.300 -0.514 0.000 2.387 155 W HA -0.140 4.521 4.660 0.000 0.000 0.272 155 W C 0.051 176.426 176.519 -0.239 0.000 1.224 155 W CA 0.615 57.738 57.345 -0.370 0.000 1.210 155 W CB -0.257 29.123 29.460 -0.133 0.000 1.125 155 W HN 0.405 nan 8.180 nan 0.000 0.572 156 E N 0.821 120.638 120.200 -0.638 0.000 2.107 156 E HA -0.113 4.237 4.350 0.000 0.000 0.191 156 E C 2.308 178.727 176.600 -0.301 0.000 0.982 156 E CA 1.202 57.277 56.400 -0.541 0.000 0.809 156 E CB -0.538 28.693 29.700 -0.783 0.000 0.756 156 E HN 0.150 nan 8.360 nan 0.000 0.459 157 R N 0.451 120.753 120.500 -0.331 0.000 2.081 157 R HA -0.108 4.232 4.340 0.000 0.000 0.235 157 R C 1.882 178.106 176.300 -0.126 0.000 1.131 157 R CA 0.991 56.941 56.100 -0.250 0.000 0.960 157 R CB -0.112 29.950 30.300 -0.397 0.000 0.856 157 R HN 0.142 nan 8.270 nan 0.000 0.436 158 I N 1.378 121.888 120.570 -0.099 0.000 2.208 158 I HA -0.269 3.901 4.170 0.000 0.000 0.245 158 I C 2.344 178.461 176.117 0.000 0.000 1.097 158 I CA 1.422 62.710 61.300 -0.020 0.000 1.363 158 I CB -1.263 36.724 38.000 -0.020 0.000 1.051 158 I HN 0.372 nan 8.210 nan 0.000 0.413 159 E N 1.170 121.369 120.200 -0.000 0.000 2.007 159 E HA -0.241 4.109 4.350 0.000 0.000 0.194 159 E C 1.938 178.535 176.600 -0.004 0.000 0.999 159 E CA 1.514 57.930 56.400 0.026 0.000 0.811 159 E CB -0.019 29.719 29.700 0.062 0.000 0.762 159 E HN 0.444 nan 8.360 nan 0.000 0.450 160 N N 0.317 118.994 118.700 -0.039 0.000 2.094 160 N HA -0.199 4.541 4.740 0.000 0.000 0.191 160 N C 2.012 177.505 175.510 -0.028 0.000 1.023 160 N CA 1.686 54.712 53.050 -0.040 0.000 0.857 160 N CB -0.337 38.110 38.487 -0.067 0.000 1.013 160 N HN 0.339 nan 8.380 nan 0.000 0.426 161 M N 0.738 120.320 119.600 -0.029 0.000 2.117 161 M HA -0.091 4.389 4.480 0.000 0.000 0.262 161 M C 2.404 178.703 176.300 -0.003 0.000 1.065 161 M CA 1.356 56.647 55.300 -0.015 0.000 1.114 161 M CB -0.309 32.288 32.600 -0.006 0.000 1.361 161 M HN 0.140 nan 8.290 nan 0.000 0.408 162 A N 0.994 123.816 122.820 0.004 0.000 1.851 162 A HA -0.218 4.102 4.320 0.000 0.000 0.216 162 A C 2.118 179.706 177.584 0.007 0.000 1.195 162 A CA 2.011 54.054 52.037 0.011 0.000 0.622 162 A CB -0.667 18.345 19.000 0.020 0.000 0.831 162 A HN 0.421 nan 8.150 nan 0.000 0.444 163 K N -0.567 119.835 120.400 0.004 0.000 1.987 163 K HA -0.161 4.159 4.320 0.000 0.000 0.216 163 K C 2.199 178.799 176.600 -0.001 0.000 1.051 163 K CA 1.347 57.636 56.287 0.002 0.000 0.942 163 K CB -0.560 31.940 32.500 -0.000 0.000 0.722 163 K HN 0.440 nan 8.250 nan 0.000 0.444 164 A N 1.072 123.889 122.820 -0.005 0.000 2.225 164 A HA -0.183 4.137 4.320 0.000 0.000 0.222 164 A C 1.809 179.391 177.584 -0.003 0.000 1.170 164 A CA 1.526 53.560 52.037 -0.006 0.000 0.672 164 A CB -0.629 18.365 19.000 -0.009 0.000 0.802 164 A HN 0.282 nan 8.150 nan 0.000 0.481 165 L N -1.938 119.285 121.223 -0.000 0.000 2.766 165 L HA 0.275 4.615 4.340 0.000 0.000 0.242 165 L C 1.327 178.199 176.870 0.002 0.000 1.136 165 L CA 0.258 55.098 54.840 0.001 0.000 0.933 165 L CB -0.037 42.023 42.059 0.003 0.000 1.241 165 L HN 0.509 nan 8.230 nan 0.000 0.522 166 G N 1.954 110.756 108.800 0.002 0.000 2.359 166 G HA2 -0.262 3.698 3.960 0.000 0.000 0.298 166 G HA3 -0.262 3.698 3.960 0.000 0.000 0.298 166 G C -0.304 174.598 174.900 0.004 0.000 1.030 166 G CA 0.186 45.287 45.100 0.003 0.000 1.149 166 G HN 0.223 nan 8.290 nan 0.000 0.512 167 L N -0.589 120.637 121.223 0.005 0.000 2.313 167 L HA 0.518 4.858 4.340 0.000 0.000 0.268 167 L C 0.254 177.128 176.870 0.007 0.000 1.010 167 L CA -1.249 53.595 54.840 0.006 0.000 0.814 167 L CB 1.472 43.536 42.059 0.008 0.000 1.304 167 L HN 0.195 nan 8.230 nan 0.000 0.441 168 D N 1.384 121.787 120.400 0.006 0.000 2.348 168 D HA 0.096 4.736 4.640 0.000 0.000 0.259 168 D C 1.297 177.603 176.300 0.009 0.000 1.296 168 D CA -0.132 53.872 54.000 0.005 0.000 0.931 168 D CB 0.538 41.339 40.800 0.001 0.000 1.067 168 D HN 0.452 nan 8.370 nan 0.000 0.503 169 I N 1.117 121.695 120.570 0.014 0.000 2.103 169 I HA -0.355 3.815 4.170 0.000 0.000 0.241 169 I C 1.388 177.517 176.117 0.020 0.000 1.036 169 I CA 1.522 62.836 61.300 0.024 0.000 1.300 169 I CB -0.414 37.606 38.000 0.033 0.000 1.010 169 I HN 0.195 nan 8.210 nan 0.000 0.406 170 D N 0.646 121.051 120.400 0.008 0.000 2.182 170 D HA -0.185 4.455 4.640 0.000 0.000 0.201 170 D C 2.049 178.344 176.300 -0.009 0.000 0.986 170 D CA 1.576 55.573 54.000 -0.004 0.000 0.847 170 D CB -0.333 40.459 40.800 -0.012 0.000 0.942 170 D HN 0.569 nan 8.370 nan 0.000 0.467 171 N N -0.683 118.013 118.700 -0.006 0.000 2.135 171 N HA -0.124 4.616 4.740 0.000 0.000 0.186 171 N C 1.731 177.233 175.510 -0.013 0.000 1.027 171 N CA 0.657 53.700 53.050 -0.012 0.000 0.849 171 N CB 0.159 38.641 38.487 -0.008 0.000 1.002 171 N HN -0.076 nan 8.380 nan 0.000 0.425 172 V N 1.894 121.808 119.914 0.000 0.000 2.219 172 V HA -0.329 3.791 4.120 0.000 0.000 0.248 172 V C 2.420 178.518 176.094 0.008 0.000 1.053 172 V CA 1.871 64.176 62.300 0.008 0.000 1.009 172 V CB -0.519 31.317 31.823 0.023 0.000 0.636 172 V HN 0.431 nan 8.190 nan 0.000 0.445 173 M N -0.268 119.346 119.600 0.024 0.000 2.143 173 M HA -0.249 4.231 4.480 0.000 0.000 0.258 173 M C 1.984 178.273 176.300 -0.019 0.000 1.071 173 M CA 2.125 57.447 55.300 0.038 0.000 1.088 173 M CB -0.846 31.783 32.600 0.049 0.000 1.360 173 M HN 0.405 nan 8.290 nan 0.000 0.404 174 N N 0.642 119.315 118.700 -0.045 0.000 2.459 174 N HA -0.078 4.662 4.740 0.000 0.000 0.181 174 N C 0.661 176.071 175.510 -0.165 0.000 1.046 174 N CA 0.854 53.850 53.050 -0.089 0.000 0.904 174 N CB -0.081 38.367 38.487 -0.065 0.000 0.964 174 N HN 0.300 nan 8.380 nan 0.000 0.444 175 N N -0.832 117.788 118.700 -0.132 0.000 2.322 175 N HA 0.227 4.967 4.740 0.000 0.000 0.194 175 N C -0.794 174.588 175.510 -0.214 0.000 1.126 175 N CA 0.205 53.150 53.050 -0.175 0.000 0.845 175 N CB 0.592 39.030 38.487 -0.081 0.000 0.976 175 N HN 0.234 nan 8.380 nan 0.000 0.475 176 I N 0.668 121.124 120.570 -0.190 0.000 2.382 176 I HA 0.214 4.384 4.170 0.000 0.000 0.286 176 I C -0.743 175.274 176.117 -0.166 0.000 1.002 176 I CA -0.849 60.379 61.300 -0.121 0.000 1.135 176 I CB 0.856 38.854 38.000 -0.004 0.000 1.288 176 I HN -0.044 nan 8.210 nan 0.000 0.448 177 Y N 5.614 125.922 120.300 0.013 0.000 2.335 177 Y HA 0.250 4.800 4.550 0.000 0.000 0.331 177 Y C -0.261 175.630 175.900 -0.015 0.000 1.094 177 Y CA -0.081 58.021 58.100 0.003 0.000 1.253 177 Y CB 0.791 39.243 38.460 -0.012 0.000 1.203 177 Y HN 0.461 nan 8.280 nan 0.000 0.508 178 Y N 4.915 125.234 120.300 0.031 0.000 2.468 178 Y HA 0.728 5.278 4.550 0.000 0.000 0.342 178 Y C -1.205 174.685 175.900 -0.017 0.000 1.021 178 Y CA -1.606 56.432 58.100 -0.103 0.000 1.079 178 Y CB 1.358 39.631 38.460 -0.311 0.000 1.226 178 Y HN 0.604 nan 8.280 nan 0.000 0.460 179 I N 5.188 125.145 120.570 -1.021 0.000 2.785 179 I HA 0.393 4.564 4.170 0.000 0.000 0.293 179 I C -1.890 173.875 176.117 -0.586 0.000 1.446 179 I CA -0.790 60.187 61.300 -0.539 0.000 1.028 179 I CB 1.341 39.213 38.000 -0.213 0.000 1.349 179 I HN 0.583 nan 8.210 nan 0.000 0.438 180 R N 5.011 125.373 120.500 -0.230 0.000 2.294 180 R HA 0.684 5.024 4.340 0.000 0.000 0.319 180 R C -0.851 175.426 176.300 -0.039 0.000 0.984 180 R CA -0.592 55.469 56.100 -0.066 0.000 0.861 180 R CB 1.709 32.061 30.300 0.086 0.000 1.104 180 R HN 0.651 nan 8.270 nan 0.000 0.451 181 A N 5.110 127.941 122.820 0.017 0.000 2.280 181 A HA 0.266 4.586 4.320 0.000 0.000 0.320 181 A C 1.484 179.128 177.584 0.099 0.000 1.366 181 A CA -0.580 51.495 52.037 0.063 0.000 0.938 181 A CB -0.088 18.978 19.000 0.110 0.000 1.157 181 A HN 0.899 nan 8.150 nan 0.000 0.536 182 I N 0.580 121.114 120.570 -0.059 0.000 2.617 182 I HA 0.071 4.241 4.170 0.000 0.000 0.256 182 I C 0.502 176.326 176.117 -0.488 0.000 1.167 182 I CA 0.867 62.069 61.300 -0.163 0.000 1.469 182 I CB -0.431 37.464 38.000 -0.176 0.000 1.098 182 I HN 0.674 nan 8.210 nan 0.000 0.436 183 N N -0.675 117.793 118.700 -0.386 0.000 2.934 183 N HA 0.169 4.909 4.740 0.000 0.000 0.253 183 N C 0.628 175.985 175.510 -0.254 0.000 1.466 183 N CA -0.082 52.641 53.050 -0.544 0.000 0.858 183 N CB 0.724 39.054 38.487 -0.261 0.000 1.459 183 N HN 0.037 nan 8.380 nan 0.000 0.532 184 T N -2.783 111.589 114.554 -0.304 0.000 2.597 184 T HA -0.269 4.081 4.350 0.000 0.000 0.267 184 T C 0.920 175.463 174.700 -0.263 0.000 1.053 184 T CA 1.934 63.767 62.100 -0.445 0.000 1.165 184 T CB -0.874 67.648 68.868 -0.577 0.000 0.863 184 T HN 0.540 nan 8.240 nan 0.000 0.427 185 D N 0.710 120.999 120.400 -0.184 0.000 2.116 185 D HA -0.174 4.466 4.640 0.000 0.000 0.193 185 D C 2.192 178.372 176.300 -0.200 0.000 0.998 185 D CA 1.624 55.521 54.000 -0.172 0.000 0.836 185 D CB -0.413 40.262 40.800 -0.209 0.000 0.951 185 D HN 0.543 nan 8.370 nan 0.000 0.449 186 H N 0.798 119.816 119.070 -0.086 0.000 2.321 186 H HA -0.086 4.470 4.556 0.000 0.000 0.300 186 H C 2.264 177.575 175.328 -0.027 0.000 1.087 186 H CA 1.142 57.157 56.048 -0.054 0.000 1.319 186 H CB -0.151 29.571 29.762 -0.066 0.000 1.379 186 H HN 0.287 nan 8.280 nan 0.000 0.501 187 Q N 0.266 120.110 119.800 0.073 0.000 2.029 187 Q HA -0.163 4.177 4.340 0.000 0.000 0.209 187 Q C 2.352 178.424 176.000 0.119 0.000 0.999 187 Q CA 1.787 57.634 55.803 0.073 0.000 0.857 187 Q CB 0.030 28.756 28.738 -0.020 0.000 0.926 187 Q HN 0.305 nan 8.270 nan 0.000 0.415 188 I N 0.529 121.113 120.570 0.025 0.000 2.118 188 I HA -0.312 3.858 4.170 0.000 0.000 0.241 188 I C 2.460 178.651 176.117 0.124 0.000 1.070 188 I CA 1.658 63.043 61.300 0.142 0.000 1.327 188 I CB -1.687 36.360 38.000 0.078 0.000 1.034 188 I HN 0.313 nan 8.210 nan 0.000 0.405 189 A N 0.942 123.787 122.820 0.042 0.000 1.933 189 A HA -0.165 4.156 4.320 0.000 0.000 0.218 189 A C 2.372 179.981 177.584 0.041 0.000 1.175 189 A CA 1.411 53.462 52.037 0.023 0.000 0.628 189 A CB -0.746 18.234 19.000 -0.032 0.000 0.814 189 A HN 0.413 nan 8.150 nan 0.000 0.444 190 I N -0.602 120.005 120.570 0.062 0.000 2.142 190 I HA -0.210 3.960 4.170 0.000 0.000 0.240 190 I C 2.244 178.375 176.117 0.023 0.000 1.078 190 I CA 1.209 62.534 61.300 0.041 0.000 1.343 190 I CB -0.367 37.661 38.000 0.047 0.000 1.046 190 I HN 0.133 nan 8.210 nan 0.000 0.405 191 V N 0.730 120.685 119.914 0.067 0.000 2.759 191 V HA -0.250 3.870 4.120 0.000 0.000 0.256 191 V C 1.875 177.978 176.094 0.014 0.000 1.080 191 V CA 1.683 64.005 62.300 0.038 0.000 1.101 191 V CB -0.723 31.145 31.823 0.076 0.000 0.698 191 V HN 0.395 nan 8.190 nan 0.000 0.477 192 D N 0.092 120.513 120.400 0.035 0.000 2.123 192 D HA -0.116 4.524 4.640 0.000 0.000 0.200 192 D C 1.815 178.107 176.300 -0.014 0.000 0.976 192 D CA 1.147 55.159 54.000 0.020 0.000 0.831 192 D CB -0.267 40.551 40.800 0.031 0.000 0.974 192 D HN 0.377 nan 8.370 nan 0.000 0.469 193 D N -0.067 120.320 120.400 -0.021 0.000 2.310 193 D HA -0.076 4.564 4.640 0.000 0.000 0.212 193 D C 1.912 178.157 176.300 -0.091 0.000 0.965 193 D CA 0.033 54.004 54.000 -0.048 0.000 0.879 193 D CB -0.083 40.692 40.800 -0.042 0.000 0.921 193 D HN 0.054 nan 8.370 nan 0.000 0.510 194 L N 1.001 122.166 121.223 -0.097 0.000 2.079 194 L HA -0.210 4.130 4.340 0.000 0.000 0.210 194 L C 2.144 178.877 176.870 -0.228 0.000 1.081 194 L CA 1.610 56.361 54.840 -0.149 0.000 0.752 194 L CB -0.555 41.431 42.059 -0.122 0.000 0.896 194 L HN 0.105 nan 8.230 nan 0.000 0.433 195 Q N -1.041 118.629 119.800 -0.217 0.000 2.061 195 Q HA -0.285 4.055 4.340 0.000 0.000 0.204 195 Q C 2.099 177.925 176.000 -0.290 0.000 0.984 195 Q CA 1.906 57.507 55.803 -0.336 0.000 0.846 195 Q CB -0.318 28.343 28.738 -0.128 0.000 0.902 195 Q HN 0.615 nan 8.270 nan 0.000 0.421 196 E N 0.842 120.948 120.200 -0.156 0.000 2.012 196 E HA -0.235 4.115 4.350 0.000 0.000 0.197 196 E C 2.105 178.620 176.600 -0.142 0.000 1.007 196 E CA 1.081 57.414 56.400 -0.112 0.000 0.816 196 E CB -0.131 29.523 29.700 -0.078 0.000 0.762 196 E HN 0.206 nan 8.360 nan 0.000 0.451 197 L N 0.658 121.776 121.223 -0.176 0.000 2.051 197 L HA -0.213 4.128 4.340 0.000 0.000 0.214 197 L C 2.315 179.071 176.870 -0.191 0.000 1.076 197 L CA 1.437 56.150 54.840 -0.213 0.000 0.758 197 L CB -0.265 41.609 42.059 -0.307 0.000 0.890 197 L HN 0.073 nan 8.230 nan 0.000 0.433 198 V N -1.679 118.095 119.914 -0.233 0.000 2.667 198 V HA -0.177 3.943 4.120 0.000 0.000 0.252 198 V C 2.414 178.433 176.094 -0.126 0.000 1.065 198 V CA 1.611 63.781 62.300 -0.216 0.000 1.083 198 V CB -0.270 31.305 31.823 -0.413 0.000 0.692 198 V HN 0.449 nan 8.190 nan 0.000 0.468 199 S N -0.177 115.447 115.700 -0.126 0.000 2.348 199 S HA -0.136 4.334 4.470 0.000 0.000 0.219 199 S C 1.975 176.584 174.600 0.016 0.000 1.033 199 S CA 1.215 59.430 58.200 0.024 0.000 0.974 199 S CB -0.248 62.983 63.200 0.053 0.000 0.868 199 S HN 0.629 nan 8.310 nan 0.000 0.459 200 K N 0.920 121.307 120.400 -0.022 0.000 2.519 200 K HA -0.114 4.206 4.320 0.000 0.000 0.196 200 K C -0.369 176.233 176.600 0.003 0.000 1.041 200 K CA 1.263 57.542 56.287 -0.013 0.000 0.954 200 K CB 0.148 32.626 32.500 -0.036 0.000 0.774 200 K HN 0.127 nan 8.250 nan 0.000 0.480 201 D N -0.266 120.138 120.400 0.006 0.000 2.934 201 D HA 0.167 4.807 4.640 0.000 0.000 0.249 201 D C -2.466 173.867 176.300 0.055 0.000 1.293 201 D CA -1.631 52.396 54.000 0.045 0.000 0.812 201 D CB 1.336 42.185 40.800 0.081 0.000 1.439 201 D HN -0.127 nan 8.370 nan 0.000 0.555 202 P HA -0.078 nan 4.420 nan 0.000 0.240 202 P C 1.191 178.532 177.300 0.068 0.000 1.186 202 P CA 0.802 63.943 63.100 0.069 0.000 0.755 202 P CB 0.118 31.859 31.700 0.068 0.000 0.870 203 S N -1.657 114.087 115.700 0.074 0.000 2.458 203 S HA 0.031 4.501 4.470 0.000 0.000 0.223 203 S C 0.895 175.542 174.600 0.079 0.000 1.019 203 S CA -0.057 58.185 58.200 0.070 0.000 0.937 203 S CB -0.818 62.422 63.200 0.066 0.000 0.788 203 S HN 0.036 nan 8.310 nan 0.000 0.511 204 I N 2.641 123.273 120.570 0.103 0.000 2.662 204 I HA 0.067 4.237 4.170 0.000 0.000 0.285 204 I C 0.969 177.132 176.117 0.076 0.000 1.161 204 I CA 0.319 61.685 61.300 0.109 0.000 1.415 204 I CB 0.489 38.564 38.000 0.124 0.000 1.385 204 I HN 0.228 nan 8.210 nan 0.000 0.552 205 K N 6.367 126.809 120.400 0.070 0.000 2.501 205 K HA 0.329 4.649 4.320 0.000 0.000 0.204 205 K C -0.818 175.816 176.600 0.057 0.000 1.067 205 K CA -0.247 56.076 56.287 0.060 0.000 1.060 205 K CB 1.022 33.554 32.500 0.053 0.000 0.873 205 K HN 0.427 nan 8.250 nan 0.000 0.540 206 L N 1.170 122.430 121.223 0.061 0.000 2.528 206 L HA 0.449 4.789 4.340 0.000 0.000 0.267 206 L C -1.743 175.161 176.870 0.056 0.000 0.961 206 L CA -0.568 54.307 54.840 0.058 0.000 0.866 206 L CB 1.302 43.401 42.059 0.066 0.000 1.248 206 L HN -0.176 nan 8.230 nan 0.000 0.404 207 I N 5.683 126.273 120.570 0.034 0.000 2.412 207 I HA 0.547 4.717 4.170 0.000 0.000 0.296 207 I C -0.449 175.663 176.117 -0.007 0.000 0.987 207 I CA -0.738 60.569 61.300 0.010 0.000 1.180 207 I CB 1.891 39.882 38.000 -0.016 0.000 1.340 207 I HN 0.330 nan 8.210 nan 0.000 0.455 208 V N 6.849 126.736 119.914 -0.046 0.000 2.483 208 V HA 0.420 4.540 4.120 0.000 0.000 0.297 208 V C -0.221 175.727 176.094 -0.243 0.000 1.027 208 V CA -0.671 61.560 62.300 -0.115 0.000 0.855 208 V CB 2.423 34.183 31.823 -0.106 0.000 0.995 208 V HN 0.418 nan 8.190 nan 0.000 0.424 209 V N 3.728 123.540 119.914 -0.170 0.000 2.304 209 V HA 0.344 4.464 4.120 0.000 0.000 0.278 209 V C -0.475 175.532 176.094 -0.145 0.000 1.018 209 V CA -0.510 61.692 62.300 -0.163 0.000 0.814 209 V CB 1.648 33.444 31.823 -0.046 0.000 1.021 209 V HN 0.909 nan 8.190 nan 0.000 0.440 210 D N 3.248 123.505 120.400 -0.239 0.000 2.339 210 D HA 0.384 5.024 4.640 0.000 0.000 0.241 210 D C 0.321 176.584 176.300 -0.061 0.000 1.183 210 D CA 0.521 54.442 54.000 -0.131 0.000 0.859 210 D CB 0.720 41.431 40.800 -0.149 0.000 1.067 210 D HN 0.587 nan 8.370 nan 0.000 0.484 211 S N 1.756 117.447 115.700 -0.015 0.000 3.926 211 S HA -0.119 4.352 4.470 0.000 0.000 0.478 211 S C 1.356 175.948 174.600 -0.013 0.000 0.830 211 S CA 0.325 58.521 58.200 -0.007 0.000 1.318 211 S CB -1.570 61.614 63.200 -0.027 0.000 0.848 211 S HN 0.411 nan 8.310 nan 0.000 0.628 212 V N 1.015 120.959 119.914 0.050 0.000 2.237 212 V HA -0.246 3.874 4.120 0.000 0.000 0.245 212 V C 2.830 179.065 176.094 0.233 0.000 1.046 212 V CA 2.269 64.655 62.300 0.144 0.000 1.007 212 V CB -1.871 30.052 31.823 0.166 0.000 0.638 212 V HN 0.973 nan 8.190 nan 0.000 0.445 213 T N -1.380 113.289 114.554 0.191 0.000 2.737 213 T HA -0.328 4.023 4.350 0.000 0.000 0.269 213 T C 2.013 176.860 174.700 0.246 0.000 1.040 213 T CA 2.051 64.295 62.100 0.239 0.000 1.142 213 T CB -0.861 68.075 68.868 0.113 0.000 0.861 213 T HN 0.509 nan 8.240 nan 0.000 0.456 214 S N 1.402 117.154 115.700 0.086 0.000 2.412 214 S HA -0.366 4.104 4.470 0.000 0.000 0.246 214 S C 2.066 176.683 174.600 0.028 0.000 1.073 214 S CA 2.127 60.328 58.200 0.002 0.000 1.186 214 S CB -0.861 62.251 63.200 -0.147 0.000 1.084 214 S HN 0.788 nan 8.310 nan 0.000 0.434 215 H N -0.333 118.743 119.070 0.010 0.000 2.389 215 H HA 0.033 4.589 4.556 0.000 0.000 0.299 215 H C 2.042 177.324 175.328 -0.077 0.000 1.081 215 H CA 1.373 57.361 56.048 -0.101 0.000 1.345 215 H CB -0.997 28.617 29.762 -0.247 0.000 1.393 215 H HN 0.570 nan 8.280 nan 0.000 0.520 216 F N 1.053 121.115 119.950 0.186 0.000 2.161 216 F HA -0.180 4.347 4.527 0.000 0.000 0.300 216 F C 2.664 178.593 175.800 0.215 0.000 1.089 216 F CA 1.153 59.279 58.000 0.209 0.000 1.282 216 F CB -0.075 38.983 39.000 0.096 0.000 1.010 216 F HN -0.000 nan 8.300 nan 0.000 0.485 217 R N -0.268 120.419 120.500 0.312 0.000 2.115 217 R HA -0.017 4.323 4.340 0.000 0.000 0.226 217 R C 2.289 178.690 176.300 0.168 0.000 1.100 217 R CA 1.030 57.257 56.100 0.213 0.000 0.980 217 R CB -0.488 29.902 30.300 0.150 0.000 0.875 217 R HN 0.259 nan 8.270 nan 0.000 0.445 218 A N 0.487 123.395 122.820 0.147 0.000 1.935 218 A HA -0.061 4.259 4.320 0.000 0.000 0.214 218 A C 1.608 179.211 177.584 0.032 0.000 1.178 218 A CA 0.908 52.999 52.037 0.090 0.000 0.640 218 A CB -0.031 19.029 19.000 0.099 0.000 0.825 218 A HN 0.251 nan 8.150 nan 0.000 0.447 219 E N -2.061 118.149 120.200 0.016 0.000 2.385 219 E HA 0.003 4.353 4.350 0.000 0.000 0.194 219 E C -0.790 175.577 176.600 -0.387 0.000 1.013 219 E CA 0.414 56.697 56.400 -0.194 0.000 0.866 219 E CB 0.099 29.648 29.700 -0.252 0.000 0.832 219 E HN 0.726 nan 8.360 nan 0.000 0.500 220 Y N 0.595 120.939 120.300 0.073 0.000 2.535 220 Y HA 0.232 4.782 4.550 0.000 0.000 0.351 220 Y C -2.410 173.534 175.900 0.073 0.000 1.050 220 Y CA -2.527 55.620 58.100 0.078 0.000 1.168 220 Y CB 0.934 39.463 38.460 0.116 0.000 1.116 220 Y HN -0.034 nan 8.280 nan 0.000 0.654 221 P HA 0.394 nan 4.420 nan 0.000 0.276 221 P C 0.622 177.977 177.300 0.092 0.000 1.244 221 P CA 0.502 63.665 63.100 0.106 0.000 0.801 221 P CB 1.917 33.656 31.700 0.065 0.000 1.006 222 G N 2.108 110.954 108.800 0.076 0.000 2.796 222 G HA2 -0.275 3.685 3.960 0.000 0.000 0.226 222 G HA3 -0.275 3.685 3.960 0.000 0.000 0.226 222 G C 0.637 175.571 174.900 0.058 0.000 1.381 222 G CA -0.267 44.868 45.100 0.059 0.000 0.867 222 G HN 0.573 nan 8.290 nan 0.000 0.552 223 R N 0.241 120.768 120.500 0.044 0.000 2.313 223 R HA 0.074 4.414 4.340 0.000 0.000 0.199 223 R C 2.157 178.482 176.300 0.042 0.000 0.958 223 R CA 1.228 57.351 56.100 0.039 0.000 1.047 223 R CB 0.008 30.326 30.300 0.029 0.000 0.955 223 R HN 0.729 nan 8.270 nan 0.000 0.481 224 E N 0.029 120.258 120.200 0.049 0.000 2.230 224 E HA -0.023 4.327 4.350 0.000 0.000 0.192 224 E C 1.137 177.776 176.600 0.064 0.000 0.987 224 E CA 0.526 56.956 56.400 0.050 0.000 0.841 224 E CB 0.218 29.947 29.700 0.048 0.000 0.783 224 E HN 0.302 nan 8.360 nan 0.000 0.481 225 N N 0.336 119.087 118.700 0.085 0.000 2.407 225 N HA -0.007 4.733 4.740 0.000 0.000 0.182 225 N C 1.733 177.287 175.510 0.074 0.000 1.079 225 N CA 0.024 53.142 53.050 0.115 0.000 0.882 225 N CB 0.208 38.822 38.487 0.210 0.000 1.106 225 N HN 0.020 nan 8.380 nan 0.000 0.461 226 L N 2.263 123.523 121.223 0.062 0.000 2.223 226 L HA -0.368 3.972 4.340 0.000 0.000 0.230 226 L C 2.103 178.973 176.870 -0.000 0.000 1.110 226 L CA 2.193 57.052 54.840 0.032 0.000 0.834 226 L CB -1.003 41.073 42.059 0.027 0.000 0.915 226 L HN 0.200 nan 8.230 nan 0.000 0.450 227 A N -1.193 121.628 122.820 0.002 0.000 1.859 227 A HA -0.222 4.099 4.320 0.000 0.000 0.217 227 A C 2.313 179.868 177.584 -0.048 0.000 1.198 227 A CA 3.395 55.422 52.037 -0.017 0.000 0.629 227 A CB -1.433 17.564 19.000 -0.005 0.000 0.830 227 A HN 0.744 nan 8.150 nan 0.000 0.446 228 V N -2.093 117.788 119.914 -0.055 0.000 2.548 228 V HA -0.140 3.980 4.120 0.000 0.000 0.249 228 V C 2.319 178.247 176.094 -0.276 0.000 1.055 228 V CA 2.106 64.329 62.300 -0.129 0.000 1.065 228 V CB -0.949 30.824 31.823 -0.083 0.000 0.681 228 V HN 0.558 nan 8.190 nan 0.000 0.462 229 R N -0.336 120.026 120.500 -0.229 0.000 2.070 229 R HA -0.152 4.188 4.340 0.000 0.000 0.233 229 R C 2.553 178.715 176.300 -0.230 0.000 1.137 229 R CA 2.145 58.105 56.100 -0.234 0.000 0.945 229 R CB -0.301 29.997 30.300 -0.004 0.000 0.845 229 R HN 0.580 nan 8.270 nan 0.000 0.430 230 Q N 0.196 119.907 119.800 -0.149 0.000 2.119 230 Q HA -0.188 4.152 4.340 0.000 0.000 0.201 230 Q C 2.016 177.927 176.000 -0.149 0.000 0.972 230 Q CA 1.053 56.769 55.803 -0.144 0.000 0.847 230 Q CB -0.301 28.396 28.738 -0.068 0.000 0.903 230 Q HN 0.451 nan 8.270 nan 0.000 0.433 231 Q N 1.381 121.106 119.800 -0.125 0.000 2.077 231 Q HA -0.190 4.150 4.340 0.000 0.000 0.206 231 Q C 1.642 177.570 176.000 -0.119 0.000 0.989 231 Q CA 1.589 57.336 55.803 -0.093 0.000 0.853 231 Q CB 0.110 28.798 28.738 -0.083 0.000 0.907 231 Q HN 0.301 nan 8.270 nan 0.000 0.418 232 K N -0.130 120.149 120.400 -0.202 0.000 2.076 232 K HA -0.090 4.230 4.320 0.000 0.000 0.204 232 K C 2.227 178.595 176.600 -0.387 0.000 1.051 232 K CA 0.701 56.872 56.287 -0.193 0.000 0.949 232 K CB -0.175 32.230 32.500 -0.159 0.000 0.726 232 K HN 0.092 nan 8.250 nan 0.000 0.443 233 L N 2.207 123.000 121.223 -0.717 0.000 1.956 233 L HA -0.276 4.064 4.340 0.000 0.000 0.216 233 L C 1.392 178.010 176.870 -0.420 0.000 1.073 233 L CA 1.999 56.242 54.840 -0.995 0.000 0.762 233 L CB -0.838 40.800 42.059 -0.701 0.000 0.889 233 L HN 0.204 nan 8.230 nan 0.000 0.433 234 N N -0.674 117.871 118.700 -0.260 0.000 2.060 234 N HA -0.320 4.420 4.740 0.000 0.000 0.195 234 N C 1.855 177.288 175.510 -0.127 0.000 1.028 234 N CA 1.833 54.771 53.050 -0.187 0.000 0.861 234 N CB -0.297 38.149 38.487 -0.068 0.000 1.029 234 N HN 0.369 nan 8.380 nan 0.000 0.428 235 K N 0.534 120.932 120.400 -0.003 0.000 2.074 235 K HA -0.264 4.056 4.320 0.000 0.000 0.209 235 K C 2.149 178.825 176.600 0.128 0.000 1.048 235 K CA 1.447 57.807 56.287 0.122 0.000 0.926 235 K CB -0.185 32.369 32.500 0.090 0.000 0.713 235 K HN 0.390 nan 8.250 nan 0.000 0.444 236 H N 0.216 119.263 119.070 -0.038 0.000 2.353 236 H HA -0.099 4.457 4.556 0.000 0.000 0.300 236 H C 2.001 177.327 175.328 -0.003 0.000 1.090 236 H CA 1.735 57.794 56.048 0.019 0.000 1.327 236 H CB 0.090 29.881 29.762 0.049 0.000 1.383 236 H HN 0.207 nan 8.280 nan 0.000 0.508 237 L N -0.139 121.021 121.223 -0.104 0.000 2.217 237 L HA -0.162 4.178 4.340 0.000 0.000 0.211 237 L C 2.698 179.482 176.870 -0.143 0.000 1.107 237 L CA 0.522 55.250 54.840 -0.187 0.000 0.783 237 L CB -0.509 41.431 42.059 -0.197 0.000 0.919 237 L HN 0.377 nan 8.230 nan 0.000 0.442 238 H N -0.079 118.969 119.070 -0.036 0.000 2.353 238 H HA -0.214 4.342 4.556 0.000 0.000 0.300 238 H C 2.194 177.507 175.328 -0.025 0.000 1.090 238 H CA 1.775 57.815 56.048 -0.014 0.000 1.327 238 H CB -0.070 29.697 29.762 0.008 0.000 1.383 238 H HN 0.405 nan 8.280 nan 0.000 0.508 239 Q N 0.566 120.423 119.800 0.094 0.000 1.985 239 Q HA -0.165 4.176 4.340 0.000 0.000 0.207 239 Q C 2.538 178.527 176.000 -0.018 0.000 0.996 239 Q CA 1.889 57.712 55.803 0.034 0.000 0.851 239 Q CB -0.269 28.479 28.738 0.016 0.000 0.921 239 Q HN 0.359 nan 8.270 nan 0.000 0.418 240 L N 0.092 121.246 121.223 -0.115 0.000 1.997 240 L HA -0.309 4.032 4.340 0.000 0.000 0.216 240 L C 2.624 179.476 176.870 -0.031 0.000 1.074 240 L CA 2.003 56.778 54.840 -0.108 0.000 0.763 240 L CB -0.848 41.104 42.059 -0.178 0.000 0.890 240 L HN 0.427 nan 8.230 nan 0.000 0.434 241 T N -0.874 113.670 114.554 -0.017 0.000 2.597 241 T HA -0.277 4.073 4.350 0.000 0.000 0.267 241 T C 1.972 176.699 174.700 0.045 0.000 1.053 241 T CA 1.564 63.675 62.100 0.019 0.000 1.165 241 T CB -0.269 68.626 68.868 0.046 0.000 0.863 241 T HN 0.268 nan 8.240 nan 0.000 0.427 242 R N 0.206 120.742 120.500 0.060 0.000 2.113 242 R HA -0.121 4.219 4.340 0.000 0.000 0.244 242 R C 2.482 178.838 176.300 0.094 0.000 1.142 242 R CA 1.401 57.541 56.100 0.066 0.000 0.953 242 R CB -0.912 29.426 30.300 0.065 0.000 0.860 242 R HN 0.293 nan 8.270 nan 0.000 0.438 243 L N 0.684 121.970 121.223 0.104 0.000 1.990 243 L HA -0.226 4.114 4.340 0.000 0.000 0.213 243 L C 2.436 179.419 176.870 0.187 0.000 1.072 243 L CA 2.176 57.119 54.840 0.172 0.000 0.755 243 L CB -0.631 41.462 42.059 0.058 0.000 0.889 243 L HN 0.183 nan 8.230 nan 0.000 0.432 244 A N -0.722 122.154 122.820 0.094 0.000 1.859 244 A HA -0.295 4.025 4.320 0.000 0.000 0.217 244 A C 2.131 179.765 177.584 0.082 0.000 1.198 244 A CA 2.183 54.267 52.037 0.078 0.000 0.629 244 A CB -0.851 18.173 19.000 0.040 0.000 0.830 244 A HN 0.635 nan 8.150 nan 0.000 0.446 245 E N -0.610 119.627 120.200 0.062 0.000 2.085 245 E HA -0.134 4.216 4.350 0.000 0.000 0.194 245 E C 2.015 178.625 176.600 0.017 0.000 0.994 245 E CA 1.385 57.807 56.400 0.038 0.000 0.801 245 E CB -0.326 29.391 29.700 0.028 0.000 0.743 245 E HN 0.409 nan 8.360 nan 0.000 0.453 246 V N 0.214 120.140 119.914 0.020 0.000 2.379 246 V HA -0.209 3.911 4.120 0.000 0.000 0.245 246 V C 1.287 177.229 176.094 -0.253 0.000 1.044 246 V CA 1.535 63.760 62.300 -0.125 0.000 1.036 246 V CB -0.359 31.350 31.823 -0.190 0.000 0.664 246 V HN 0.273 nan 8.190 nan 0.000 0.453 247 Y N -0.487 119.815 120.300 0.004 0.000 2.532 247 Y HA 0.328 4.879 4.550 0.000 0.000 0.283 247 Y C 0.879 176.785 175.900 0.009 0.000 1.181 247 Y CA -0.295 57.809 58.100 0.006 0.000 1.256 247 Y CB -0.491 37.971 38.460 0.004 0.000 1.112 247 Y HN 0.387 nan 8.280 nan 0.000 0.521 248 D N 1.449 121.911 120.400 0.103 0.000 2.697 248 D HA -0.212 4.428 4.640 0.000 0.000 0.238 248 D C -0.556 175.793 176.300 0.082 0.000 1.152 248 D CA 0.788 54.830 54.000 0.070 0.000 0.666 248 D CB -1.023 39.804 40.800 0.046 0.000 1.037 248 D HN 0.571 nan 8.370 nan 0.000 0.423 249 I N -3.244 117.380 120.570 0.089 0.000 2.730 249 I HA 0.810 4.980 4.170 0.000 0.000 0.298 249 I C -0.187 175.962 176.117 0.053 0.000 1.089 249 I CA -1.272 60.071 61.300 0.071 0.000 1.041 249 I CB 2.208 40.252 38.000 0.073 0.000 1.235 249 I HN 0.051 nan 8.210 nan 0.000 0.423 250 A N 5.130 127.978 122.820 0.046 0.000 2.362 250 A HA 0.652 4.972 4.320 0.000 0.000 0.276 250 A C -0.342 177.263 177.584 0.035 0.000 1.153 250 A CA -0.366 51.695 52.037 0.040 0.000 0.813 250 A CB 0.459 19.485 19.000 0.045 0.000 1.081 250 A HN 0.591 nan 8.150 nan 0.000 0.507 251 V N 4.302 124.231 119.914 0.025 0.000 2.495 251 V HA 0.473 4.593 4.120 0.000 0.000 0.298 251 V C -0.223 175.882 176.094 0.019 0.000 1.031 251 V CA -0.202 62.105 62.300 0.012 0.000 0.871 251 V CB 1.331 33.150 31.823 -0.007 0.000 0.988 251 V HN 0.749 nan 8.190 nan 0.000 0.432 252 I N 5.879 126.466 120.570 0.029 0.000 2.509 252 I HA 0.622 4.792 4.170 0.000 0.000 0.293 252 I C -0.539 175.601 176.117 0.038 0.000 1.020 252 I CA -0.603 60.737 61.300 0.067 0.000 1.088 252 I CB 1.969 40.044 38.000 0.125 0.000 1.267 252 I HN 0.602 nan 8.210 nan 0.000 0.430 253 I N 1.980 122.584 120.570 0.057 0.000 2.730 253 I HA 0.762 4.933 4.170 0.000 0.000 0.298 253 I C -0.620 175.558 176.117 0.101 0.000 1.089 253 I CA -0.451 60.875 61.300 0.043 0.000 1.041 253 I CB 2.422 40.432 38.000 0.016 0.000 1.235 253 I HN 0.544 nan 8.210 nan 0.000 0.423 254 T N 1.162 115.771 114.554 0.090 0.000 2.876 254 T HA 0.587 4.937 4.350 0.000 0.000 0.289 254 T C -0.796 173.965 174.700 0.102 0.000 1.014 254 T CA -0.724 61.454 62.100 0.129 0.000 0.986 254 T CB 1.736 70.666 68.868 0.103 0.000 1.021 254 T HN 0.798 nan 8.240 nan 0.000 0.458 255 N N 1.290 120.075 118.700 0.142 0.000 2.310 255 N HA 0.292 5.032 4.740 0.000 0.000 0.292 255 N C -1.382 174.218 175.510 0.150 0.000 1.049 255 N CA -0.556 52.567 53.050 0.120 0.000 0.849 255 N CB 2.484 41.032 38.487 0.101 0.000 1.532 255 N HN 0.809 nan 8.380 nan 0.000 0.479 256 Q N 2.399 122.264 119.800 0.108 0.000 2.278 256 Q HA 0.598 4.938 4.340 0.000 0.000 0.257 256 Q C -0.760 175.306 176.000 0.111 0.000 0.928 256 Q CA -0.681 55.193 55.803 0.119 0.000 0.932 256 Q CB 0.931 29.727 28.738 0.098 0.000 1.221 256 Q HN 0.550 nan 8.270 nan 0.000 0.434 257 V N 1.649 121.644 119.914 0.136 0.000 3.158 257 V HA 0.561 4.681 4.120 0.000 0.000 0.311 257 V C -0.547 175.616 176.094 0.115 0.000 1.181 257 V CA -0.867 61.490 62.300 0.095 0.000 1.054 257 V CB 2.016 33.866 31.823 0.045 0.000 1.085 257 V HN 0.968 nan 8.190 nan 0.000 0.446 258 M N 1.286 120.937 119.600 0.084 0.000 2.379 258 M HA 0.798 5.278 4.480 0.000 0.000 0.265 258 M C 0.169 176.515 176.300 0.075 0.000 1.095 258 M CA 0.436 55.786 55.300 0.083 0.000 1.075 258 M CB 0.346 32.984 32.600 0.063 0.000 1.443 258 M HN 1.928 nan 8.290 nan 0.000 0.519 259 A N 0.966 123.828 122.820 0.070 0.000 1.258 259 A HA 0.313 4.633 4.320 0.000 0.000 0.218 259 A C -1.020 176.590 177.584 0.042 0.000 1.002 259 A CA -0.653 51.424 52.037 0.066 0.000 0.761 259 A CB -0.187 18.843 19.000 0.049 0.000 0.750 259 A HN 0.243 nan 8.150 nan 0.000 0.345 260 R N 3.172 123.702 120.500 0.050 0.000 2.296 260 R HA 0.433 4.773 4.340 0.000 0.000 0.327 260 R C -2.044 174.275 176.300 0.032 0.000 1.137 260 R CA -1.234 54.872 56.100 0.009 0.000 1.020 260 R CB 0.225 30.490 30.300 -0.058 0.000 1.110 260 R HN 0.619 nan 8.270 nan 0.000 0.499 261 P HA -0.277 nan 4.420 nan 0.000 0.244 261 P C -0.391 176.931 177.300 0.037 0.000 1.062 261 P CA 0.997 64.110 63.100 0.022 0.000 0.772 261 P CB 0.407 32.112 31.700 0.009 0.000 0.641 262 D N 1.042 121.465 120.400 0.038 0.000 1.974 262 D HA 0.005 4.645 4.640 0.000 0.000 0.164 262 D C 0.391 176.714 176.300 0.039 0.000 1.481 262 D CA -0.006 54.020 54.000 0.043 0.000 0.943 262 D CB -0.233 40.599 40.800 0.054 0.000 2.977 262 D HN 0.257 nan 8.370 nan 0.000 0.214 276 T N 2.422 117.038 114.554 0.103 0.000 2.500 276 T HA 0.070 4.420 4.350 0.000 0.000 0.241 276 T C 0.701 175.408 174.700 0.011 0.000 1.075 276 T CA -0.117 62.013 62.100 0.050 0.000 1.323 276 T CB -0.007 68.884 68.868 0.038 0.000 1.061 276 T HN 0.077 nan 8.240 nan 0.000 0.498 277 L N 3.810 125.010 121.223 -0.038 0.000 2.482 277 L HA 0.368 4.708 4.340 0.000 0.000 0.273 277 L C -0.068 176.630 176.870 -0.286 0.000 1.228 277 L CA -0.325 54.423 54.840 -0.153 0.000 0.827 277 L CB 0.127 42.056 42.059 -0.217 0.000 1.099 277 L HN 0.736 nan 8.230 nan 0.000 0.494 278 Y N 3.300 123.345 120.300 -0.425 0.000 2.361 278 Y HA 0.496 5.046 4.550 0.000 0.000 0.332 278 Y C -0.748 174.822 175.900 -0.551 0.000 1.101 278 Y CA -0.409 57.466 58.100 -0.376 0.000 1.137 278 Y CB 0.711 39.062 38.460 -0.181 0.000 1.207 278 Y HN 0.577 nan 8.280 nan 0.000 0.463 279 H N 4.850 123.329 119.070 -0.986 0.000 2.759 279 H HA 0.306 4.862 4.556 0.000 0.000 0.354 279 H C 0.269 175.062 175.328 -0.892 0.000 1.074 279 H CA -0.592 55.004 56.048 -0.753 0.000 1.226 279 H CB 1.918 31.452 29.762 -0.380 0.000 1.648 279 H HN 0.640 nan 8.280 nan 0.000 0.529 280 V N 3.093 122.724 119.914 -0.472 0.000 2.273 280 V HA -0.036 4.084 4.120 0.000 0.000 0.242 280 V C -1.381 174.596 176.094 -0.196 0.000 1.035 280 V CA 0.568 62.671 62.300 -0.329 0.000 1.013 280 V CB -1.333 30.278 31.823 -0.353 0.000 0.652 280 V HN 0.613 nan 8.190 nan 0.000 0.452 281 P HA -0.082 nan 4.420 nan 0.000 0.257 281 P C 0.954 178.189 177.300 -0.108 0.000 1.144 281 P CA 1.483 64.507 63.100 -0.126 0.000 0.761 281 P CB 0.074 31.696 31.700 -0.130 0.000 0.734 282 G N 3.896 112.647 108.800 -0.082 0.000 2.552 282 G HA2 -0.151 3.810 3.960 0.000 0.000 0.216 282 G HA3 -0.151 3.810 3.960 0.000 0.000 0.216 282 G C 0.407 175.254 174.900 -0.089 0.000 1.240 282 G CA 0.281 45.338 45.100 -0.071 0.000 0.796 282 G HN 0.500 nan 8.290 nan 0.000 0.568 283 I N 0.312 120.819 120.570 -0.105 0.000 2.385 283 I HA 0.456 4.626 4.170 0.000 0.000 0.294 283 I C -0.323 175.688 176.117 -0.177 0.000 0.988 283 I CA -0.468 60.752 61.300 -0.133 0.000 1.265 283 I CB 1.840 39.752 38.000 -0.146 0.000 1.388 283 I HN 0.052 nan 8.210 nan 0.000 0.480 284 R N 6.521 126.923 120.500 -0.164 0.000 2.507 284 R HA 0.536 4.876 4.340 0.000 0.000 0.298 284 R C -1.341 174.845 176.300 -0.189 0.000 1.087 284 R CA -0.669 55.343 56.100 -0.146 0.000 0.917 284 R CB 1.545 31.822 30.300 -0.039 0.000 1.173 284 R HN 0.397 nan 8.270 nan 0.000 0.472 285 I N 2.333 122.670 120.570 -0.390 0.000 2.392 285 I HA 0.274 4.444 4.170 0.000 0.000 0.295 285 I C 0.291 176.048 176.117 -0.599 0.000 0.985 285 I CA -0.628 60.440 61.300 -0.387 0.000 1.221 285 I CB 1.598 39.370 38.000 -0.379 0.000 1.366 285 I HN 0.607 nan 8.210 nan 0.000 0.467 286 Q N 5.838 125.271 119.800 -0.612 0.000 2.245 286 Q HA 0.650 4.990 4.340 0.000 0.000 0.256 286 Q C -1.820 173.976 176.000 -0.340 0.000 0.942 286 Q CA -0.632 54.589 55.803 -0.969 0.000 0.896 286 Q CB 1.852 30.167 28.738 -0.705 0.000 1.272 286 Q HN 0.599 nan 8.270 nan 0.000 0.442 287 L N 3.500 124.577 121.223 -0.243 0.000 2.341 287 L HA 0.586 4.926 4.340 0.000 0.000 0.278 287 L C -0.753 176.106 176.870 -0.019 0.000 1.005 287 L CA -0.829 53.999 54.840 -0.020 0.000 0.818 287 L CB 1.906 44.017 42.059 0.086 0.000 1.259 287 L HN 0.647 nan 8.230 nan 0.000 0.418 288 K N 2.560 122.945 120.400 -0.024 0.000 2.328 288 K HA 0.560 4.881 4.320 0.000 0.000 0.246 288 K C -1.064 175.500 176.600 -0.060 0.000 0.955 288 K CA -1.054 55.219 56.287 -0.023 0.000 0.817 288 K CB 2.525 35.011 32.500 -0.022 0.000 1.208 288 K HN 0.381 nan 8.250 nan 0.000 0.432 289 K N 0.859 121.238 120.400 -0.036 0.000 2.185 289 K HA 0.246 4.566 4.320 0.000 0.000 0.271 289 K C -0.067 176.492 176.600 -0.068 0.000 1.013 289 K CA -0.252 56.002 56.287 -0.055 0.000 0.943 289 K CB 1.537 34.027 32.500 -0.017 0.000 0.998 289 K HN 0.510 nan 8.250 nan 0.000 0.468 290 S N 0.542 116.188 115.700 -0.091 0.000 3.255 290 S HA 0.280 4.750 4.470 0.000 0.000 0.305 290 S C -0.962 173.597 174.600 -0.068 0.000 1.067 290 S CA -0.739 57.413 58.200 -0.081 0.000 0.966 290 S CB 0.768 63.903 63.200 -0.108 0.000 1.366 290 S HN 0.558 nan 8.310 nan 0.000 0.717 291 R N 1.527 121.989 120.500 -0.064 0.000 2.816 291 R HA 0.285 4.625 4.340 0.000 0.000 0.344 291 R C 1.356 177.623 176.300 -0.054 0.000 1.065 291 R CA 1.403 57.472 56.100 -0.052 0.000 0.995 291 R CB -1.537 28.735 30.300 -0.047 0.000 0.984 291 R HN 0.919 nan 8.270 nan 0.000 0.435 292 G N 4.201 112.973 108.800 -0.046 0.000 3.523 292 G HA2 -0.569 3.391 3.960 0.000 0.000 0.361 292 G HA3 -0.569 3.391 3.960 0.000 0.000 0.361 292 G C 1.135 176.003 174.900 -0.053 0.000 1.349 292 G CA 0.985 46.059 45.100 -0.042 0.000 1.173 292 G HN 0.675 nan 8.290 nan 0.000 0.709 293 N N 1.450 120.117 118.700 -0.055 0.000 2.459 293 N HA 0.001 4.742 4.740 0.000 0.000 0.181 293 N C 1.224 176.675 175.510 -0.098 0.000 1.046 293 N CA 1.025 54.039 53.050 -0.060 0.000 0.904 293 N CB 0.006 38.466 38.487 -0.045 0.000 0.964 293 N HN 0.665 nan 8.380 nan 0.000 0.444 294 R N 0.289 120.717 120.500 -0.120 0.000 2.532 294 R HA 0.430 4.770 4.340 0.000 0.000 0.272 294 R C -0.321 175.807 176.300 -0.285 0.000 1.032 294 R CA -0.483 55.502 56.100 -0.191 0.000 1.089 294 R CB 0.954 31.166 30.300 -0.146 0.000 1.098 294 R HN 0.071 nan 8.270 nan 0.000 0.526 295 R N 1.435 121.627 120.500 -0.514 0.000 2.651 295 R HA 0.464 4.804 4.340 0.000 0.000 0.278 295 R C -0.733 175.165 176.300 -0.669 0.000 1.010 295 R CA -0.857 54.859 56.100 -0.640 0.000 0.896 295 R CB 1.835 31.573 30.300 -0.937 0.000 1.211 295 R HN 0.484 nan 8.270 nan 0.000 0.456 296 I N 1.353 121.727 120.570 -0.328 0.000 2.441 296 I HA 0.550 4.720 4.170 0.000 0.000 0.295 296 I C 0.151 176.274 176.117 0.010 0.000 0.994 296 I CA -0.866 60.347 61.300 -0.146 0.000 1.144 296 I CB 1.612 39.565 38.000 -0.079 0.000 1.314 296 I HN 0.582 nan 8.210 nan 0.000 0.445 297 A N 7.430 130.345 122.820 0.158 0.000 2.331 297 A HA 0.834 5.154 4.320 0.000 0.000 0.320 297 A C -0.247 177.389 177.584 0.087 0.000 1.138 297 A CA -0.710 51.454 52.037 0.213 0.000 0.790 297 A CB 1.300 20.529 19.000 0.382 0.000 1.206 297 A HN 0.843 nan 8.150 nan 0.000 0.470 298 R N 1.616 122.125 120.500 0.015 0.000 2.621 298 R HA 0.645 4.985 4.340 0.000 0.000 0.284 298 R C -1.800 174.470 176.300 -0.050 0.000 0.998 298 R CA -0.620 55.473 56.100 -0.013 0.000 0.895 298 R CB 1.320 31.611 30.300 -0.014 0.000 1.195 298 R HN 0.317 nan 8.270 nan 0.000 0.450 299 V N 3.618 123.511 119.914 -0.035 0.000 2.637 299 V HA 0.060 4.180 4.120 0.000 0.000 0.296 299 V C 0.753 176.829 176.094 -0.030 0.000 1.046 299 V CA -0.062 62.207 62.300 -0.053 0.000 1.066 299 V CB 1.487 33.286 31.823 -0.040 0.000 0.968 299 V HN 0.772 nan 8.190 nan 0.000 0.483 300 V N 1.980 121.878 119.914 -0.026 0.000 3.473 300 V HA 0.312 4.432 4.120 0.000 0.000 0.253 300 V C -0.139 175.960 176.094 0.009 0.000 1.340 300 V CA 0.454 62.769 62.300 0.025 0.000 1.103 300 V CB 0.565 32.457 31.823 0.116 0.000 0.881 300 V HN 0.881 nan 8.190 nan 0.000 0.451 301 D N 0.195 120.581 120.400 -0.024 0.000 2.966 301 D HA 0.734 5.374 4.640 0.000 0.000 0.222 301 D C -0.828 175.433 176.300 -0.065 0.000 1.292 301 D CA 0.404 54.380 54.000 -0.039 0.000 0.907 301 D CB 2.282 43.053 40.800 -0.047 0.000 1.621 301 D HN 0.255 nan 8.370 nan 0.000 0.557 302 A N 3.064 125.844 122.820 -0.067 0.000 2.562 302 A HA 0.515 4.835 4.320 0.000 0.000 0.305 302 A C -2.456 175.061 177.584 -0.112 0.000 1.059 302 A CA -0.865 51.122 52.037 -0.083 0.000 0.835 302 A CB 1.106 20.066 19.000 -0.068 0.000 1.299 302 A HN 0.261 nan 8.150 nan 0.000 0.392 303 P HA -0.137 nan 4.420 nan 0.000 0.211 303 P C 0.802 177.852 177.300 -0.416 0.000 1.179 303 P CA 1.737 64.613 63.100 -0.373 0.000 0.910 303 P CB 0.052 31.396 31.700 -0.594 0.000 0.785 304 H N -2.215 116.845 119.070 -0.017 0.000 2.586 304 H HA 0.274 4.830 4.556 0.000 0.000 0.273 304 H C 0.790 176.105 175.328 -0.022 0.000 0.997 304 H CA -0.084 55.954 56.048 -0.017 0.000 1.177 304 H CB 0.036 29.789 29.762 -0.015 0.000 1.471 304 H HN 0.156 nan 8.280 nan 0.000 0.538 305 L N 2.969 124.217 121.223 0.043 0.000 2.326 305 L HA 0.281 4.621 4.340 0.000 0.000 0.278 305 L C -2.147 174.723 176.870 -0.001 0.000 1.092 305 L CA -1.777 53.074 54.840 0.019 0.000 0.810 305 L CB 1.123 43.179 42.059 -0.005 0.000 1.153 305 L HN -0.159 nan 8.230 nan 0.000 0.439 306 P HA 0.168 nan 4.420 nan 0.000 0.284 306 P C -0.742 176.552 177.300 -0.009 0.000 1.253 306 P CA -0.647 62.448 63.100 -0.008 0.000 0.800 306 P CB 0.782 32.475 31.700 -0.012 0.000 0.961 307 E N 1.241 121.436 120.200 -0.008 0.000 2.410 307 E HA 0.457 4.807 4.350 0.000 0.000 0.255 307 E C 0.639 177.237 176.600 -0.004 0.000 1.194 307 E CA 0.158 56.554 56.400 -0.006 0.000 0.955 307 E CB -0.085 29.615 29.700 0.000 0.000 0.988 307 E HN 0.714 nan 8.360 nan 0.000 0.461 308 G N 0.709 109.508 108.800 -0.002 0.000 2.764 308 G HA2 0.014 3.974 3.960 0.000 0.000 0.678 308 G HA3 0.014 3.974 3.960 0.000 0.000 0.678 308 G C -0.762 174.140 174.900 0.003 0.000 1.341 308 G CA -0.416 44.684 45.100 -0.001 0.000 0.836 308 G HN 0.544 nan 8.290 nan 0.000 0.632 309 E N 0.312 120.514 120.200 0.004 0.000 2.239 309 E HA 0.829 5.179 4.350 0.000 0.000 0.261 309 E C -0.602 176.012 176.600 0.024 0.000 1.016 309 E CA -0.979 55.430 56.400 0.015 0.000 0.882 309 E CB 2.668 32.372 29.700 0.006 0.000 1.190 309 E HN 1.462 nan 8.360 nan 0.000 0.415 310 V N 0.600 120.546 119.914 0.052 0.000 3.202 310 V HA 0.568 4.688 4.120 0.000 0.000 0.306 310 V C -1.592 174.556 176.094 0.090 0.000 1.283 310 V CA -0.745 61.593 62.300 0.064 0.000 1.065 310 V CB 2.143 34.012 31.823 0.077 0.000 1.079 310 V HN 0.627 nan 8.190 nan 0.000 0.448 311 V N 3.437 123.398 119.914 0.078 0.000 2.815 311 V HA 0.938 5.059 4.120 0.000 0.000 0.314 311 V C -0.679 175.503 176.094 0.145 0.000 1.064 311 V CA 0.056 62.373 62.300 0.030 0.000 0.952 311 V CB 1.668 33.467 31.823 -0.040 0.000 1.020 311 V HN 1.345 nan 8.190 nan 0.000 0.439 312 F N 3.322 123.259 119.950 -0.021 0.000 3.016 312 F HA 1.016 5.543 4.527 0.000 0.000 0.324 312 F C -0.647 175.135 175.800 -0.029 0.000 1.196 312 F CA -0.544 57.441 58.000 -0.024 0.000 0.929 312 F CB 1.043 40.026 39.000 -0.028 0.000 1.440 312 F HN 0.827 nan 8.300 nan 0.000 0.505 313 A N 0.477 123.424 122.820 0.211 0.000 2.609 313 A HA 0.776 5.096 4.320 0.000 0.000 0.291 313 A C -2.145 175.518 177.584 0.131 0.000 1.096 313 A CA -0.966 51.088 52.037 0.028 0.000 0.684 313 A CB 1.603 20.599 19.000 -0.007 0.000 1.282 313 A HN 0.862 nan 8.150 nan 0.000 0.412 314 L N 2.048 123.291 121.223 0.034 0.000 2.280 314 L HA 0.580 4.920 4.340 0.000 0.000 0.287 314 L C 0.597 177.469 176.870 0.003 0.000 1.023 314 L CA -0.414 54.448 54.840 0.036 0.000 0.819 314 L CB 1.261 43.326 42.059 0.010 0.000 1.212 314 L HN 1.012 nan 8.230 nan 0.000 0.420 315 T N -1.728 112.828 114.554 0.002 0.000 2.804 315 T HA 0.357 4.707 4.350 0.000 0.000 0.272 315 T C 0.661 175.345 174.700 -0.027 0.000 0.986 315 T CA -0.596 61.496 62.100 -0.012 0.000 0.999 315 T CB 1.862 70.728 68.868 -0.004 0.000 1.307 315 T HN 0.499 nan 8.240 nan 0.000 0.586 316 E N -0.179 120.003 120.200 -0.031 0.000 2.250 316 E HA 0.047 4.397 4.350 0.000 0.000 0.192 316 E C 1.971 178.547 176.600 -0.039 0.000 0.986 316 E CA 0.355 56.730 56.400 -0.043 0.000 0.849 316 E CB 0.097 29.771 29.700 -0.042 0.000 0.797 316 E HN 0.673 nan 8.360 nan 0.000 0.482 317 E N 0.081 120.266 120.200 -0.026 0.000 2.338 317 E HA -0.005 4.346 4.350 0.000 0.000 0.197 317 E C 0.891 177.479 176.600 -0.021 0.000 1.007 317 E CA 0.576 56.964 56.400 -0.020 0.000 0.849 317 E CB 0.243 29.936 29.700 -0.011 0.000 0.774 317 E HN 0.253 nan 8.360 nan 0.000 0.506 318 G N 0.827 109.613 108.800 -0.024 0.000 2.337 318 G HA2 -0.172 3.788 3.960 0.000 0.000 0.197 318 G HA3 -0.172 3.788 3.960 0.000 0.000 0.197 318 G C -0.828 174.068 174.900 -0.007 0.000 1.238 318 G CA -0.672 44.413 45.100 -0.024 0.000 1.119 318 G HN 0.028 nan 8.290 nan 0.000 0.514 319 I N 2.611 123.172 120.570 -0.014 0.000 2.581 319 I HA 0.336 4.506 4.170 0.000 0.000 0.285 319 I C 1.008 177.128 176.117 0.005 0.000 1.129 319 I CA 0.497 61.795 61.300 -0.003 0.000 1.397 319 I CB -0.204 37.736 38.000 -0.100 0.000 1.399 319 I HN 0.461 nan 8.210 nan 0.000 0.537 320 R N 4.262 124.798 120.500 0.060 0.000 2.947 320 R HA 0.500 4.840 4.340 0.000 0.000 0.253 320 R C -0.846 175.515 176.300 0.101 0.000 1.208 320 R CA -0.980 55.150 56.100 0.049 0.000 1.012 320 R CB 1.045 31.365 30.300 0.033 0.000 1.267 320 R HN 0.381 nan 8.270 nan 0.000 0.473 321 D N 0.286 120.730 120.400 0.073 0.000 2.312 321 D HA 0.414 5.055 4.640 0.000 0.000 0.248 321 D C -0.084 176.256 176.300 0.065 0.000 1.086 321 D CA -0.191 53.864 54.000 0.091 0.000 0.948 321 D CB 1.324 42.159 40.800 0.059 0.000 1.162 321 D HN 0.504 nan 8.370 nan 0.000 0.446 322 A N 0.788 123.641 122.820 0.055 0.000 2.296 322 A HA 0.417 4.737 4.320 0.000 0.000 0.264 322 A C 0.640 178.230 177.584 0.010 0.000 1.097 322 A CA 0.019 52.066 52.037 0.017 0.000 0.811 322 A CB 0.376 19.370 19.000 -0.010 0.000 1.072 322 A HN 0.716 nan 8.150 nan 0.000 0.495 323 E N 0.000 120.199 120.200 -0.002 0.000 2.725 323 E HA 0.000 4.350 4.350 0.000 0.000 0.291 323 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 323 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 323 E HN 0.000 nan 8.360 nan 0.000 0.440