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 2oq2_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKTYHLNNDI IVTQEQLDHW NEQLIKLETP QEIIAWSIVT FPHLFQTTAF DATA SEQUENCE GLTGLVTIDM LSKLSEKYYM PELLFIDTLH HFPQTLTLKN EIEKKYYQPK DATA SEQUENCE NQTIHVYKPD GCESEADFAS KYGDFLWEKD DDKYDYLAKV EPAHRAYKEL DATA SEQUENCE HISAVFTGRR KSQGSARSQL SIIEIDELNG ILKINPLINW TFEQVKQYID DATA SEQUENCE ANNVPYNELL DLGYRSIGDY HSTQPVKEGE DERAGRXXXX XXXECGIHEA DATA SEQUENCE SRF 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 0.000 176.269 176.300 -0.051 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.026 0.000 1.302 2 K N 2.910 123.264 120.400 -0.076 0.000 2.412 2 K HA 0.567 4.892 4.320 0.008 0.000 0.281 2 K C -0.860 175.624 176.600 -0.193 0.000 1.027 2 K CA 0.645 56.833 56.287 -0.166 0.000 0.989 2 K CB 0.542 32.912 32.500 -0.218 0.000 0.935 2 K HN 0.685 nan 8.250 nan 0.000 0.475 3 T N 1.468 115.897 114.554 -0.207 0.000 2.887 3 T HA 0.491 4.845 4.350 0.008 0.000 0.288 3 T C -0.915 173.674 174.700 -0.183 0.000 1.021 3 T CA -0.755 61.270 62.100 -0.125 0.000 1.000 3 T CB 0.562 69.422 68.868 -0.013 0.000 1.034 3 T HN 0.363 nan 8.240 nan 0.000 0.467 4 Y N 0.399 120.755 120.300 0.093 0.000 2.352 4 Y HA 0.482 5.036 4.550 0.007 0.000 0.339 4 Y C 0.093 176.061 175.900 0.113 0.000 0.992 4 Y CA -0.934 57.251 58.100 0.142 0.000 1.100 4 Y CB 1.371 39.877 38.460 0.078 0.000 1.192 4 Y HN 0.743 nan 8.280 nan 0.000 0.458 5 H N 3.554 122.712 119.070 0.146 0.000 2.556 5 H HA 0.496 5.057 4.556 0.008 0.000 0.310 5 H C -0.543 174.833 175.328 0.080 0.000 1.057 5 H CA -0.472 55.631 56.048 0.091 0.000 1.264 5 H CB 0.501 30.294 29.762 0.051 0.000 1.404 5 H HN 0.541 nan 8.280 nan 0.000 0.462 6 L N 1.673 122.971 121.223 0.124 0.000 2.335 6 L HA 0.378 4.723 4.340 0.008 0.000 0.268 6 L C 0.467 177.352 176.870 0.026 0.000 1.016 6 L CA -1.358 53.517 54.840 0.058 0.000 0.805 6 L CB 0.855 42.930 42.059 0.027 0.000 1.311 6 L HN 0.580 nan 8.230 nan 0.000 0.456 7 N N 1.445 120.129 118.700 -0.026 0.000 2.381 7 N HA -0.013 4.732 4.740 0.008 0.000 0.241 7 N C 0.085 175.547 175.510 -0.080 0.000 1.279 7 N CA 0.256 53.273 53.050 -0.054 0.000 0.896 7 N CB -0.035 38.396 38.487 -0.093 0.000 1.118 7 N HN 0.588 nan 8.380 nan 0.000 0.438 8 N N 0.780 119.415 118.700 -0.109 0.000 2.776 8 N HA -0.187 4.557 4.740 0.008 0.000 0.250 8 N C -1.005 174.483 175.510 -0.037 0.000 1.112 8 N CA 0.819 53.786 53.050 -0.138 0.000 0.733 8 N CB -0.872 37.421 38.487 -0.323 0.000 1.097 8 N HN 0.655 nan 8.380 nan 0.000 0.558 9 D N -1.486 118.909 120.400 -0.010 0.000 3.059 9 D HA -0.201 4.443 4.640 0.008 0.000 0.220 9 D C 0.236 176.543 176.300 0.010 0.000 1.169 9 D CA 0.925 54.933 54.000 0.012 0.000 0.902 9 D CB -1.351 39.455 40.800 0.011 0.000 1.116 9 D HN 0.580 nan 8.370 nan 0.000 0.417 10 I N 1.422 122.006 120.570 0.022 0.000 2.496 10 I HA 0.069 4.243 4.170 0.008 0.000 0.285 10 I C 0.832 176.954 176.117 0.010 0.000 1.080 10 I CA -0.082 61.245 61.300 0.044 0.000 1.404 10 I CB 0.741 38.798 38.000 0.094 0.000 1.403 10 I HN -0.123 nan 8.210 nan 0.000 0.539 11 I N 7.281 127.844 120.570 -0.012 0.000 2.474 11 I HA 0.437 4.611 4.170 0.008 0.000 0.294 11 I C -0.268 175.876 176.117 0.045 0.000 1.005 11 I CA -0.713 60.538 61.300 -0.083 0.000 1.113 11 I CB 1.653 39.530 38.000 -0.205 0.000 1.289 11 I HN 0.119 nan 8.210 nan 0.000 0.436 12 V N 4.282 124.255 119.914 0.098 0.000 2.531 12 V HA 0.413 4.538 4.120 0.008 0.000 0.301 12 V C 0.439 176.622 176.094 0.147 0.000 1.034 12 V CA -0.617 61.766 62.300 0.138 0.000 0.865 12 V CB 2.134 34.083 31.823 0.209 0.000 0.995 12 V HN 0.938 nan 8.190 nan 0.000 0.424 13 T N 1.154 115.727 114.554 0.032 0.000 2.874 13 T HA 0.273 4.628 4.350 0.008 0.000 0.281 13 T C 0.846 175.590 174.700 0.073 0.000 0.994 13 T CA -0.135 61.985 62.100 0.032 0.000 1.015 13 T CB 1.552 70.400 68.868 -0.034 0.000 1.028 13 T HN 0.514 nan 8.240 nan 0.000 0.523 14 Q N 0.379 120.240 119.800 0.103 0.000 2.096 14 Q HA -0.149 4.196 4.340 0.008 0.000 0.204 14 Q C 2.160 178.166 176.000 0.009 0.000 0.982 14 Q CA 2.305 58.191 55.803 0.137 0.000 0.850 14 Q CB -0.479 28.316 28.738 0.095 0.000 0.901 14 Q HN 0.934 nan 8.270 nan 0.000 0.422 15 E N -0.558 119.621 120.200 -0.036 0.000 2.058 15 E HA -0.276 4.078 4.350 0.008 0.000 0.194 15 E C 2.012 178.513 176.600 -0.164 0.000 0.997 15 E CA 1.415 57.772 56.400 -0.071 0.000 0.801 15 E CB -0.031 29.628 29.700 -0.068 0.000 0.746 15 E HN 0.529 nan 8.360 nan 0.000 0.450 16 Q N 0.023 119.645 119.800 -0.297 0.000 2.061 16 Q HA -0.205 4.140 4.340 0.008 0.000 0.204 16 Q C 2.374 177.799 176.000 -0.958 0.000 0.984 16 Q CA 1.485 56.872 55.803 -0.693 0.000 0.846 16 Q CB -0.212 28.041 28.738 -0.810 0.000 0.902 16 Q HN 0.278 nan 8.270 nan 0.000 0.421 17 L N 1.330 122.217 121.223 -0.560 0.000 2.012 17 L HA -0.222 4.122 4.340 0.008 0.000 0.210 17 L C 1.482 178.312 176.870 -0.068 0.000 1.073 17 L CA 2.008 56.710 54.840 -0.231 0.000 0.748 17 L CB -0.491 41.510 42.059 -0.096 0.000 0.891 17 L HN 0.128 nan 8.230 nan 0.000 0.431 18 D N -1.773 118.590 120.400 -0.063 0.000 2.144 18 D HA -0.224 4.420 4.640 0.008 0.000 0.199 18 D C 2.052 178.351 176.300 -0.002 0.000 0.984 18 D CA 1.538 55.532 54.000 -0.010 0.000 0.834 18 D CB -0.171 40.629 40.800 0.001 0.000 0.955 18 D HN 0.581 nan 8.370 nan 0.000 0.465 19 H N -0.478 118.514 119.070 -0.129 0.000 2.321 19 H HA -0.143 4.418 4.556 0.007 0.000 0.300 19 H C 1.764 177.112 175.328 0.033 0.000 1.087 19 H CA 1.809 57.806 56.048 -0.085 0.000 1.319 19 H CB -0.108 29.561 29.762 -0.154 0.000 1.379 19 H HN 0.112 nan 8.280 nan 0.000 0.501 20 W N 0.984 122.304 121.300 0.033 0.000 2.358 20 W HA -0.100 4.563 4.660 0.005 0.000 0.303 20 W C 2.147 178.545 176.519 -0.200 0.000 1.208 20 W CA 0.749 58.034 57.345 -0.100 0.000 1.274 20 W CB -1.074 28.440 29.460 0.089 0.000 1.138 20 W HN 0.328 nan 8.180 nan 0.000 0.515 21 N N 0.483 119.250 118.700 0.111 0.000 2.166 21 N HA -0.154 4.591 4.740 0.008 0.000 0.186 21 N C 1.516 176.996 175.510 -0.050 0.000 1.019 21 N CA 1.519 54.580 53.050 0.019 0.000 0.856 21 N CB -0.488 38.020 38.487 0.036 0.000 0.993 21 N HN 0.366 nan 8.380 nan 0.000 0.426 22 E N 0.460 120.613 120.200 -0.079 0.000 2.077 22 E HA -0.143 4.212 4.350 0.008 0.000 0.193 22 E C 1.795 178.298 176.600 -0.162 0.000 0.989 22 E CA 0.864 57.197 56.400 -0.113 0.000 0.800 22 E CB 0.084 29.706 29.700 -0.129 0.000 0.746 22 E HN 0.318 nan 8.360 nan 0.000 0.452 23 Q N 0.030 119.683 119.800 -0.246 0.000 2.204 23 Q HA 0.043 4.388 4.340 0.008 0.000 0.198 23 Q C 2.350 178.207 176.000 -0.239 0.000 0.946 23 Q CA 0.550 56.198 55.803 -0.258 0.000 0.859 23 Q CB 0.057 28.587 28.738 -0.348 0.000 0.946 23 Q HN 0.334 nan 8.270 nan 0.000 0.474 24 L N 1.322 122.379 121.223 -0.277 0.000 2.275 24 L HA -0.103 4.242 4.340 0.008 0.000 0.215 24 L C 2.304 179.076 176.870 -0.162 0.000 1.119 24 L CA 0.644 55.307 54.840 -0.295 0.000 0.790 24 L CB -0.647 41.201 42.059 -0.353 0.000 0.919 24 L HN 0.228 nan 8.230 nan 0.000 0.443 25 I N -2.774 117.727 120.570 -0.115 0.000 2.700 25 I HA -0.217 3.958 4.170 0.008 0.000 0.261 25 I C 1.923 178.006 176.117 -0.058 0.000 1.219 25 I CA 1.290 62.550 61.300 -0.067 0.000 1.463 25 I CB -0.484 37.488 38.000 -0.047 0.000 1.092 25 I HN 0.152 nan 8.210 nan 0.000 0.452 26 K N 1.467 121.820 120.400 -0.079 0.000 2.486 26 K HA 0.232 4.557 4.320 0.008 0.000 0.194 26 K C 0.592 177.162 176.600 -0.050 0.000 1.033 26 K CA 0.295 56.546 56.287 -0.059 0.000 1.004 26 K CB 0.015 32.475 32.500 -0.066 0.000 0.798 26 K HN 0.379 nan 8.250 nan 0.000 0.495 27 L N 1.208 122.391 121.223 -0.065 0.000 2.371 27 L HA 0.082 4.427 4.340 0.008 0.000 0.272 27 L C 1.224 178.087 176.870 -0.011 0.000 1.124 27 L CA -0.006 54.807 54.840 -0.045 0.000 0.816 27 L CB 0.823 42.841 42.059 -0.070 0.000 1.129 27 L HN 0.086 nan 8.230 nan 0.000 0.448 28 E N 0.298 120.504 120.200 0.010 0.000 2.318 28 E HA -0.009 4.345 4.350 0.008 0.000 0.193 28 E C -0.017 176.626 176.600 0.071 0.000 0.998 28 E CA 0.483 56.905 56.400 0.037 0.000 0.859 28 E CB 0.531 30.254 29.700 0.038 0.000 0.812 28 E HN 0.791 nan 8.360 nan 0.000 0.492 29 T N -3.596 110.988 114.554 0.051 0.000 2.883 29 T HA 0.260 4.615 4.350 0.008 0.000 0.301 29 T C -2.545 172.123 174.700 -0.054 0.000 1.158 29 T CA -2.006 60.134 62.100 0.066 0.000 1.007 29 T CB 1.869 70.788 68.868 0.086 0.000 1.186 29 T HN -0.348 nan 8.240 nan 0.000 0.499 30 P HA -0.076 nan 4.420 nan 0.000 0.218 30 P C 1.421 178.565 177.300 -0.259 0.000 1.148 30 P CA 1.077 63.963 63.100 -0.357 0.000 0.822 30 P CB 0.055 31.287 31.700 -0.780 0.000 0.784 31 Q N -0.180 119.500 119.800 -0.200 0.000 2.135 31 Q HA -0.186 4.159 4.340 0.008 0.000 0.204 31 Q C 2.069 178.032 176.000 -0.062 0.000 0.981 31 Q CA 1.541 57.265 55.803 -0.132 0.000 0.856 31 Q CB -0.688 28.017 28.738 -0.055 0.000 0.902 31 Q HN 0.423 nan 8.270 nan 0.000 0.425 32 E N 0.014 120.198 120.200 -0.027 0.000 2.072 32 E HA -0.144 4.211 4.350 0.008 0.000 0.191 32 E C 1.896 178.520 176.600 0.041 0.000 0.985 32 E CA 0.950 57.360 56.400 0.016 0.000 0.801 32 E CB -0.114 29.595 29.700 0.016 0.000 0.750 32 E HN 0.343 nan 8.360 nan 0.000 0.452 33 I N 0.972 121.547 120.570 0.009 0.000 2.208 33 I HA -0.289 3.886 4.170 0.008 0.000 0.245 33 I C 2.280 178.499 176.117 0.171 0.000 1.097 33 I CA 1.107 62.453 61.300 0.077 0.000 1.363 33 I CB -0.202 37.806 38.000 0.013 0.000 1.051 33 I HN 0.113 nan 8.210 nan 0.000 0.413 34 I N 0.571 121.150 120.570 0.015 0.000 2.226 34 I HA -0.283 3.892 4.170 0.008 0.000 0.245 34 I C 2.767 178.878 176.117 -0.010 0.000 1.100 34 I CA 1.355 62.633 61.300 -0.038 0.000 1.374 34 I CB -0.484 37.312 38.000 -0.341 0.000 1.057 34 I HN 0.184 nan 8.210 nan 0.000 0.413 35 A N 0.098 122.881 122.820 -0.061 0.000 1.898 35 A HA -0.266 4.058 4.320 0.008 0.000 0.216 35 A C 2.105 179.579 177.584 -0.182 0.000 1.181 35 A CA 1.426 53.344 52.037 -0.199 0.000 0.620 35 A CB -1.203 17.770 19.000 -0.044 0.000 0.819 35 A HN 0.663 nan 8.150 nan 0.000 0.442 36 W N 1.484 122.688 121.300 -0.159 0.000 2.335 36 W HA -0.217 4.446 4.660 0.005 0.000 0.311 36 W C 2.347 178.758 176.519 -0.181 0.000 1.213 36 W CA 2.302 59.553 57.345 -0.158 0.000 1.274 36 W CB -0.399 28.992 29.460 -0.115 0.000 1.148 36 W HN 0.286 nan 8.180 nan 0.000 0.498 37 S N 0.948 116.617 115.700 -0.051 0.000 2.359 37 S HA -0.259 4.216 4.470 0.008 0.000 0.224 37 S C 1.847 176.301 174.600 -0.243 0.000 1.035 37 S CA 1.805 59.912 58.200 -0.155 0.000 1.018 37 S CB -0.733 62.628 63.200 0.268 0.000 0.876 37 S HN 0.330 nan 8.310 nan 0.000 0.448 38 I N 1.273 121.722 120.570 -0.202 0.000 2.151 38 I HA -0.201 3.973 4.170 0.008 0.000 0.243 38 I C 2.155 178.106 176.117 -0.276 0.000 1.080 38 I CA 1.175 62.289 61.300 -0.309 0.000 1.339 38 I CB -0.471 37.154 38.000 -0.624 0.000 1.039 38 I HN 0.165 nan 8.210 nan 0.000 0.409 39 V N -0.019 119.637 119.914 -0.429 0.000 2.548 39 V HA -0.213 3.911 4.120 0.008 0.000 0.249 39 V C 2.297 178.129 176.094 -0.437 0.000 1.055 39 V CA 2.230 64.326 62.300 -0.339 0.000 1.065 39 V CB -0.717 30.928 31.823 -0.297 0.000 0.681 39 V HN 0.473 nan 8.190 nan 0.000 0.462 40 T N -0.949 113.138 114.554 -0.779 0.000 2.976 40 T HA 0.167 4.522 4.350 0.008 0.000 0.257 40 T C 0.344 174.423 174.700 -1.036 0.000 1.051 40 T CA 0.628 62.037 62.100 -1.151 0.000 1.141 40 T CB -0.128 67.440 68.868 -2.167 0.000 0.881 40 T HN 0.294 nan 8.240 nan 0.000 0.461 41 F N 2.952 122.654 119.950 -0.413 0.000 2.402 41 F HA 0.407 4.939 4.527 0.010 0.000 0.355 41 F C -2.238 173.479 175.800 -0.138 0.000 1.123 41 F CA -2.765 55.074 58.000 -0.269 0.000 1.021 41 F CB 1.235 40.047 39.000 -0.313 0.000 1.160 41 F HN -0.102 nan 8.300 nan 0.000 0.451 42 P HA 0.078 nan 4.420 nan 0.000 0.274 42 P C -0.473 176.872 177.300 0.076 0.000 1.246 42 P CA -0.007 63.062 63.100 -0.052 0.000 0.795 42 P CB 0.433 32.064 31.700 -0.114 0.000 1.006 43 H N -2.375 116.751 119.070 0.094 0.000 2.770 43 H HA -0.168 4.392 4.556 0.007 0.000 0.309 43 H C -0.189 175.305 175.328 0.276 0.000 1.206 43 H CA 0.065 56.241 56.048 0.214 0.000 1.147 43 H CB -1.855 28.012 29.762 0.176 0.000 1.422 43 H HN 0.270 nan 8.280 nan 0.000 0.420 44 L N 0.732 122.099 121.223 0.239 0.000 2.264 44 L HA 0.548 4.893 4.340 0.008 0.000 0.289 44 L C -0.541 176.415 176.870 0.142 0.000 1.044 44 L CA -0.113 54.812 54.840 0.141 0.000 0.807 44 L CB 0.325 42.411 42.059 0.045 0.000 1.192 44 L HN 0.049 nan 8.230 nan 0.000 0.425 45 F N 2.455 122.392 119.950 -0.021 0.000 2.639 45 F HA 0.585 5.117 4.527 0.007 0.000 0.339 45 F C -0.002 175.849 175.800 0.085 0.000 1.071 45 F CA -0.535 57.512 58.000 0.077 0.000 0.994 45 F CB 1.498 40.541 39.000 0.072 0.000 1.341 45 F HN 0.452 nan 8.300 nan 0.000 0.498 46 Q N 0.635 120.663 119.800 0.381 0.000 2.342 46 Q HA 0.531 4.875 4.340 0.008 0.000 0.267 46 Q C -1.267 174.879 176.000 0.244 0.000 1.038 46 Q CA -0.753 55.248 55.803 0.331 0.000 0.832 46 Q CB 2.031 30.964 28.738 0.325 0.000 1.323 46 Q HN 0.806 nan 8.270 nan 0.000 0.448 47 T N 0.096 114.758 114.554 0.181 0.000 2.824 47 T HA 0.629 4.984 4.350 0.008 0.000 0.280 47 T C -0.312 174.422 174.700 0.058 0.000 0.995 47 T CA -0.581 61.591 62.100 0.121 0.000 1.009 47 T CB 1.803 70.748 68.868 0.129 0.000 0.955 47 T HN 0.478 nan 8.240 nan 0.000 0.452 48 T N 0.445 114.984 114.554 -0.024 0.000 2.923 48 T HA 0.617 4.972 4.350 0.008 0.000 0.311 48 T C -0.003 174.644 174.700 -0.089 0.000 1.183 48 T CA -0.160 61.857 62.100 -0.139 0.000 1.020 48 T CB 1.285 69.918 68.868 -0.391 0.000 1.165 48 T HN 0.945 nan 8.240 nan 0.000 0.482 49 A N 2.711 125.545 122.820 0.024 0.000 2.500 49 A HA 0.566 4.891 4.320 0.008 0.000 0.267 49 A C 0.474 178.204 177.584 0.245 0.000 1.290 49 A CA -0.329 51.873 52.037 0.274 0.000 0.928 49 A CB -0.960 18.229 19.000 0.316 0.000 1.066 49 A HN 1.093 nan 8.150 nan 0.000 0.516 50 F N -2.088 117.937 119.950 0.124 0.000 3.084 50 F HA -0.233 4.299 4.527 0.008 0.000 0.286 50 F C 1.306 177.169 175.800 0.105 0.000 0.855 50 F CA 0.205 58.237 58.000 0.054 0.000 1.091 50 F CB -1.816 37.144 39.000 -0.066 0.000 1.177 50 F HN 0.395 nan 8.300 nan 0.000 0.542 51 G N 0.356 109.283 108.800 0.211 0.000 2.594 51 G HA2 0.294 4.258 3.960 0.008 0.000 0.243 51 G HA3 0.294 4.258 3.960 0.008 0.000 0.243 51 G C 1.068 176.073 174.900 0.175 0.000 1.229 51 G CA -0.402 44.820 45.100 0.204 0.000 0.843 51 G HN 0.281 nan 8.290 nan 0.000 0.578 52 L N 0.650 121.982 121.223 0.180 0.000 2.081 52 L HA -0.162 4.183 4.340 0.008 0.000 0.212 52 L C 3.169 180.074 176.870 0.058 0.000 1.080 52 L CA 1.942 56.849 54.840 0.112 0.000 0.754 52 L CB -0.524 41.560 42.059 0.042 0.000 0.893 52 L HN 0.636 nan 8.230 nan 0.000 0.433 53 T N -0.778 113.819 114.554 0.071 0.000 2.708 53 T HA -0.130 4.225 4.350 0.008 0.000 0.266 53 T C 1.692 176.371 174.700 -0.035 0.000 1.037 53 T CA 1.365 63.478 62.100 0.021 0.000 1.146 53 T CB -0.480 68.423 68.868 0.060 0.000 0.865 53 T HN 0.552 nan 8.240 nan 0.000 0.435 54 G N 1.010 109.810 108.800 -0.000 0.000 2.422 54 G HA2 -0.064 3.900 3.960 0.008 0.000 0.218 54 G HA3 -0.064 3.900 3.960 0.008 0.000 0.218 54 G C 1.499 176.371 174.900 -0.046 0.000 1.140 54 G CA 0.277 45.354 45.100 -0.037 0.000 0.775 54 G HN 0.428 nan 8.290 nan 0.000 0.545 55 L N 0.280 121.517 121.223 0.023 0.000 2.083 55 L HA -0.085 4.259 4.340 0.008 0.000 0.209 55 L C 2.956 179.816 176.870 -0.017 0.000 1.083 55 L CA 0.392 55.268 54.840 0.060 0.000 0.752 55 L CB -0.486 41.672 42.059 0.165 0.000 0.899 55 L HN 0.077 nan 8.230 nan 0.000 0.433 56 V N -0.333 119.545 119.914 -0.061 0.000 2.287 56 V HA -0.308 3.816 4.120 0.008 0.000 0.248 56 V C 2.577 178.456 176.094 -0.358 0.000 1.053 56 V CA 2.458 64.627 62.300 -0.219 0.000 1.027 56 V CB -0.885 30.733 31.823 -0.342 0.000 0.646 56 V HN 0.505 nan 8.190 nan 0.000 0.447 57 T N 0.333 114.689 114.554 -0.330 0.000 2.720 57 T HA -0.177 4.177 4.350 0.008 0.000 0.268 57 T C 1.824 176.328 174.700 -0.325 0.000 1.037 57 T CA 1.915 63.788 62.100 -0.378 0.000 1.144 57 T CB -0.345 68.317 68.868 -0.343 0.000 0.864 57 T HN 0.355 nan 8.240 nan 0.000 0.444 58 I N 1.160 121.579 120.570 -0.253 0.000 2.208 58 I HA -0.211 3.964 4.170 0.008 0.000 0.245 58 I C 2.500 178.317 176.117 -0.500 0.000 1.097 58 I CA 1.644 62.757 61.300 -0.312 0.000 1.363 58 I CB -0.384 37.463 38.000 -0.254 0.000 1.051 58 I HN 0.243 nan 8.210 nan 0.000 0.413 59 D N 0.605 120.760 120.400 -0.409 0.000 2.117 59 D HA -0.186 4.458 4.640 0.008 0.000 0.198 59 D C 2.366 178.636 176.300 -0.050 0.000 0.982 59 D CA 1.336 55.221 54.000 -0.191 0.000 0.828 59 D CB 0.054 40.963 40.800 0.182 0.000 0.967 59 D HN 0.155 nan 8.370 nan 0.000 0.464 60 M N -0.323 119.206 119.600 -0.119 0.000 2.108 60 M HA -0.138 4.346 4.480 0.008 0.000 0.261 60 M C 2.206 178.413 176.300 -0.155 0.000 1.066 60 M CA 1.082 56.300 55.300 -0.136 0.000 1.107 60 M CB -0.223 32.190 32.600 -0.311 0.000 1.356 60 M HN 0.157 nan 8.290 nan 0.000 0.406 61 L N -1.061 120.024 121.223 -0.230 0.000 2.046 61 L HA -0.222 4.122 4.340 0.008 0.000 0.208 61 L C 2.754 179.544 176.870 -0.133 0.000 1.077 61 L CA 1.235 55.952 54.840 -0.205 0.000 0.747 61 L CB -0.658 41.265 42.059 -0.226 0.000 0.896 61 L HN 0.324 nan 8.230 nan 0.000 0.432 62 S N -0.117 115.501 115.700 -0.136 0.000 2.370 62 S HA -0.220 4.254 4.470 0.008 0.000 0.226 62 S C 1.970 176.573 174.600 0.005 0.000 1.033 62 S CA 1.534 59.707 58.200 -0.046 0.000 1.011 62 S CB -0.033 63.215 63.200 0.080 0.000 0.852 62 S HN 0.348 nan 8.310 nan 0.000 0.457 63 K N 0.228 120.638 120.400 0.015 0.000 2.155 63 K HA 0.118 4.443 4.320 0.008 0.000 0.203 63 K C 1.852 178.461 176.600 0.015 0.000 1.052 63 K CA 0.899 57.203 56.287 0.029 0.000 0.948 63 K CB -0.173 32.359 32.500 0.054 0.000 0.728 63 K HN 0.374 nan 8.250 nan 0.000 0.448 64 L N 1.048 122.277 121.223 0.010 0.000 2.492 64 L HA -0.048 4.296 4.340 0.008 0.000 0.223 64 L C 2.281 179.193 176.870 0.069 0.000 1.132 64 L CA 0.445 55.322 54.840 0.061 0.000 0.850 64 L CB -0.231 41.882 42.059 0.089 0.000 0.966 64 L HN 0.190 nan 8.230 nan 0.000 0.454 65 S N -0.242 115.467 115.700 0.014 0.000 2.447 65 S HA -0.168 4.307 4.470 0.008 0.000 0.233 65 S C 2.057 176.667 174.600 0.018 0.000 1.006 65 S CA 1.087 59.297 58.200 0.017 0.000 0.957 65 S CB -0.341 62.854 63.200 -0.007 0.000 0.773 65 S HN 0.491 nan 8.310 nan 0.000 0.507 66 E N 2.158 122.351 120.200 -0.012 0.000 2.077 66 E HA -0.113 4.242 4.350 0.008 0.000 0.193 66 E C 1.914 178.469 176.600 -0.075 0.000 0.989 66 E CA 1.627 58.008 56.400 -0.031 0.000 0.800 66 E CB -0.804 28.876 29.700 -0.034 0.000 0.746 66 E HN 0.791 nan 8.360 nan 0.000 0.452 67 K N -2.009 118.295 120.400 -0.161 0.000 2.044 67 K HA 0.003 4.328 4.320 0.008 0.000 0.204 67 K C 1.449 177.836 176.600 -0.355 0.000 1.049 67 K CA 1.177 57.257 56.287 -0.346 0.000 0.945 67 K CB -0.093 32.039 32.500 -0.613 0.000 0.724 67 K HN 0.476 nan 8.250 nan 0.000 0.440 68 Y N -1.438 118.863 120.300 0.003 0.000 2.800 68 Y HA 0.156 4.710 4.550 0.007 0.000 0.176 68 Y C 0.260 176.252 175.900 0.153 0.000 0.915 68 Y CA -0.191 57.936 58.100 0.045 0.000 1.372 68 Y CB -0.238 38.164 38.460 -0.096 0.000 1.069 68 Y HN 0.003 nan 8.280 nan 0.000 0.446 69 Y N -2.668 117.742 120.300 0.183 0.000 2.638 69 Y HA 0.597 5.152 4.550 0.007 0.000 0.335 69 Y C -1.135 174.795 175.900 0.050 0.000 1.155 69 Y CA -2.358 55.785 58.100 0.071 0.000 1.046 69 Y CB 0.784 39.265 38.460 0.035 0.000 1.303 69 Y HN 0.014 nan 8.280 nan 0.000 0.460 70 M N 3.463 123.141 119.600 0.130 0.000 2.077 70 M HA 0.364 4.849 4.480 0.008 0.000 0.348 70 M C -2.659 173.724 176.300 0.138 0.000 1.252 70 M CA -2.085 53.238 55.300 0.037 0.000 1.096 70 M CB 0.439 33.033 32.600 -0.011 0.000 1.568 70 M HN 0.510 nan 8.290 nan 0.000 0.456 71 P HA 0.038 nan 4.420 nan 0.000 0.265 71 P C -0.479 176.889 177.300 0.113 0.000 1.193 71 P CA 0.113 63.279 63.100 0.110 0.000 0.765 71 P CB 0.436 32.222 31.700 0.143 0.000 0.823 72 E N 1.300 121.454 120.200 -0.077 0.000 2.408 72 E HA 0.182 4.537 4.350 0.008 0.000 0.259 72 E C -0.365 176.401 176.600 0.278 0.000 1.110 72 E CA -0.367 56.087 56.400 0.090 0.000 0.929 72 E CB 0.342 30.035 29.700 -0.012 0.000 0.971 72 E HN 0.252 nan 8.360 nan 0.000 0.438 73 L N 2.361 123.784 121.223 0.334 0.000 2.329 73 L HA 0.382 4.727 4.340 0.008 0.000 0.279 73 L C -1.483 175.580 176.870 0.323 0.000 1.014 73 L CA -0.775 54.207 54.840 0.237 0.000 0.814 73 L CB 1.545 43.544 42.059 -0.101 0.000 1.257 73 L HN 0.395 nan 8.230 nan 0.000 0.424 74 L N 5.147 126.533 121.223 0.272 0.000 2.325 74 L HA 0.574 4.919 4.340 0.008 0.000 0.281 74 L C -1.652 175.329 176.870 0.185 0.000 1.004 74 L CA -0.113 54.864 54.840 0.229 0.000 0.823 74 L CB 1.191 43.316 42.059 0.109 0.000 1.236 74 L HN 0.551 nan 8.230 nan 0.000 0.415 75 F N 6.643 126.627 119.950 0.057 0.000 2.449 75 F HA 0.602 5.133 4.527 0.007 0.000 0.342 75 F C -0.814 175.038 175.800 0.086 0.000 1.127 75 F CA -1.023 56.994 58.000 0.029 0.000 0.975 75 F CB 1.074 40.143 39.000 0.114 0.000 1.146 75 F HN 0.248 nan 8.300 nan 0.000 0.444 76 I N 5.313 125.563 120.570 -0.534 0.000 2.301 76 I HA 0.119 4.293 4.170 0.008 0.000 0.292 76 I C -0.076 175.585 176.117 -0.759 0.000 1.046 76 I CA -0.313 60.703 61.300 -0.473 0.000 1.282 76 I CB 0.520 38.342 38.000 -0.296 0.000 1.409 76 I HN 0.494 nan 8.210 nan 0.000 0.484 77 D N 5.311 125.428 120.400 -0.471 0.000 2.393 77 D HA 0.039 4.684 4.640 0.008 0.000 0.232 77 D C 1.455 177.723 176.300 -0.054 0.000 1.192 77 D CA -0.092 53.826 54.000 -0.137 0.000 0.882 77 D CB 0.942 41.785 40.800 0.072 0.000 1.038 77 D HN 0.648 nan 8.370 nan 0.000 0.499 78 T N 1.326 115.794 114.554 -0.143 0.000 3.098 78 T HA -0.081 4.274 4.350 0.008 0.000 0.266 78 T C 1.774 176.401 174.700 -0.121 0.000 1.145 78 T CA 0.324 62.267 62.100 -0.261 0.000 1.092 78 T CB -0.359 68.237 68.868 -0.453 0.000 0.908 78 T HN 0.614 nan 8.240 nan 0.000 0.526 79 L N -1.475 119.713 121.223 -0.059 0.000 5.081 79 L HA -0.216 4.128 4.340 0.008 0.000 0.423 79 L C 0.193 176.878 176.870 -0.309 0.000 1.019 79 L CA 1.318 56.091 54.840 -0.112 0.000 1.223 79 L CB -2.200 39.776 42.059 -0.138 0.000 1.940 79 L HN 0.543 nan 8.230 nan 0.000 0.675 80 H N -2.336 116.642 119.070 -0.153 0.000 2.575 80 H HA 0.342 4.902 4.556 0.008 0.000 0.256 80 H C 0.553 175.732 175.328 -0.247 0.000 1.162 80 H CA -0.471 55.473 56.048 -0.172 0.000 0.969 80 H CB 0.223 29.773 29.762 -0.353 0.000 1.796 80 H HN 0.211 nan 8.280 nan 0.000 0.607 81 H N -0.244 118.887 119.070 0.103 0.000 2.603 81 H HA 0.052 4.613 4.556 0.008 0.000 0.370 81 H C 0.132 175.541 175.328 0.136 0.000 1.225 81 H CA -0.053 56.070 56.048 0.125 0.000 1.410 81 H CB 0.574 30.483 29.762 0.245 0.000 1.495 81 H HN 0.168 nan 8.280 nan 0.000 0.602 82 F N 1.825 121.943 119.950 0.281 0.000 2.572 82 F HA 0.010 4.541 4.527 0.008 0.000 0.370 82 F C -1.049 174.806 175.800 0.093 0.000 1.103 82 F CA -1.288 56.796 58.000 0.141 0.000 1.286 82 F CB 0.299 39.333 39.000 0.057 0.000 1.105 82 F HN 0.451 nan 8.300 nan 0.000 0.583 83 P HA -0.218 nan 4.420 nan 0.000 0.218 83 P C 1.076 178.419 177.300 0.072 0.000 1.146 83 P CA 1.438 64.597 63.100 0.098 0.000 0.813 83 P CB 0.127 31.851 31.700 0.041 0.000 0.778 84 Q N -1.328 118.526 119.800 0.089 0.000 2.084 84 Q HA -0.113 4.232 4.340 0.008 0.000 0.202 84 Q C 2.140 178.132 176.000 -0.012 0.000 0.978 84 Q CA 2.006 57.807 55.803 -0.003 0.000 0.844 84 Q CB -1.562 27.127 28.738 -0.081 0.000 0.898 84 Q HN 0.229 nan 8.270 nan 0.000 0.426 85 T N 0.788 115.393 114.554 0.085 0.000 2.708 85 T HA -0.090 4.265 4.350 0.008 0.000 0.266 85 T C 1.703 176.333 174.700 -0.116 0.000 1.037 85 T CA 1.029 63.161 62.100 0.052 0.000 1.146 85 T CB -0.229 68.780 68.868 0.236 0.000 0.865 85 T HN 0.164 nan 8.240 nan 0.000 0.435 86 L N 0.622 121.816 121.223 -0.049 0.000 2.156 86 L HA -0.059 4.285 4.340 0.008 0.000 0.208 86 L C 2.857 179.612 176.870 -0.192 0.000 1.095 86 L CA 1.047 55.815 54.840 -0.120 0.000 0.770 86 L CB -1.001 41.069 42.059 0.018 0.000 0.914 86 L HN 0.273 nan 8.230 nan 0.000 0.439 87 T N 0.418 114.888 114.554 -0.140 0.000 2.867 87 T HA -0.149 4.206 4.350 0.008 0.000 0.268 87 T C 1.826 176.397 174.700 -0.215 0.000 1.057 87 T CA 1.006 63.017 62.100 -0.147 0.000 1.136 87 T CB -0.153 68.655 68.868 -0.100 0.000 0.874 87 T HN 0.124 nan 8.240 nan 0.000 0.466 88 L N 1.845 122.907 121.223 -0.267 0.000 2.046 88 L HA 0.048 4.392 4.340 0.008 0.000 0.208 88 L C 2.291 178.795 176.870 -0.610 0.000 1.077 88 L CA 1.833 56.465 54.840 -0.346 0.000 0.747 88 L CB -0.620 41.272 42.059 -0.279 0.000 0.896 88 L HN 0.040 nan 8.230 nan 0.000 0.432 89 K N -0.565 119.291 120.400 -0.908 0.000 2.103 89 K HA -0.211 4.113 4.320 0.008 0.000 0.207 89 K C 1.754 178.033 176.600 -0.535 0.000 1.048 89 K CA 1.620 57.191 56.287 -1.194 0.000 0.930 89 K CB -0.130 31.729 32.500 -1.070 0.000 0.716 89 K HN 0.464 nan 8.250 nan 0.000 0.444 90 N N 1.401 119.897 118.700 -0.341 0.000 2.106 90 N HA -0.149 4.595 4.740 0.008 0.000 0.188 90 N C 1.593 177.019 175.510 -0.140 0.000 1.029 90 N CA 1.458 54.396 53.050 -0.186 0.000 0.848 90 N CB -0.336 38.068 38.487 -0.138 0.000 1.007 90 N HN 0.375 nan 8.380 nan 0.000 0.423 91 E N 0.707 120.813 120.200 -0.156 0.000 2.049 91 E HA -0.149 4.205 4.350 0.008 0.000 0.198 91 E C 1.844 178.416 176.600 -0.048 0.000 1.007 91 E CA 0.836 57.173 56.400 -0.105 0.000 0.809 91 E CB -0.095 29.538 29.700 -0.112 0.000 0.749 91 E HN 0.222 nan 8.360 nan 0.000 0.450 92 I N 1.358 121.902 120.570 -0.044 0.000 2.226 92 I HA -0.232 3.943 4.170 0.008 0.000 0.245 92 I C 2.449 178.751 176.117 0.307 0.000 1.100 92 I CA 1.387 62.803 61.300 0.194 0.000 1.374 92 I CB -1.088 37.032 38.000 0.200 0.000 1.057 92 I HN 0.204 nan 8.210 nan 0.000 0.413 93 E N 1.267 121.545 120.200 0.129 0.000 2.058 93 E HA -0.267 4.088 4.350 0.008 0.000 0.194 93 E C 2.409 179.112 176.600 0.171 0.000 0.997 93 E CA 2.316 58.818 56.400 0.170 0.000 0.801 93 E CB 0.102 29.809 29.700 0.013 0.000 0.746 93 E HN 0.503 nan 8.360 nan 0.000 0.450 94 K N 1.330 121.766 120.400 0.060 0.000 2.103 94 K HA -0.132 4.193 4.320 0.008 0.000 0.204 94 K C 1.814 178.403 176.600 -0.018 0.000 1.052 94 K CA 1.589 57.885 56.287 0.016 0.000 0.945 94 K CB -0.481 32.005 32.500 -0.025 0.000 0.722 94 K HN 0.115 nan 8.250 nan 0.000 0.443 95 K N -1.663 118.701 120.400 -0.061 0.000 2.062 95 K HA -0.027 4.297 4.320 0.008 0.000 0.205 95 K C 1.576 177.975 176.600 -0.335 0.000 1.051 95 K CA 1.600 57.731 56.287 -0.261 0.000 0.941 95 K CB -0.094 32.143 32.500 -0.438 0.000 0.719 95 K HN 0.570 nan 8.250 nan 0.000 0.440 96 Y N -2.422 117.897 120.300 0.031 0.000 2.483 96 Y HA 0.120 4.675 4.550 0.008 0.000 0.258 96 Y C 1.022 176.741 175.900 -0.303 0.000 1.083 96 Y CA -0.194 57.821 58.100 -0.140 0.000 1.283 96 Y CB 0.623 38.956 38.460 -0.212 0.000 1.178 96 Y HN -0.012 nan 8.280 nan 0.000 0.515 97 Y N -1.287 119.109 120.300 0.161 0.000 2.594 97 Y HA -0.008 4.546 4.550 0.008 0.000 0.283 97 Y C 2.453 178.387 175.900 0.057 0.000 1.140 97 Y CA 0.238 58.402 58.100 0.107 0.000 1.261 97 Y CB -0.374 38.148 38.460 0.104 0.000 1.358 97 Y HN -0.138 nan 8.280 nan 0.000 0.513 98 Q N 1.262 121.174 119.800 0.187 0.000 2.112 98 Q HA -0.170 4.175 4.340 0.008 0.000 0.206 98 Q C -1.005 175.028 176.000 0.055 0.000 0.987 98 Q CA 1.909 57.768 55.803 0.094 0.000 0.858 98 Q CB -1.384 27.390 28.738 0.058 0.000 0.905 98 Q HN 0.309 nan 8.270 nan 0.000 0.420 99 P HA -0.057 nan 4.420 nan 0.000 0.236 99 P C -0.317 176.992 177.300 0.015 0.000 1.172 99 P CA 1.258 64.364 63.100 0.009 0.000 0.759 99 P CB -0.110 31.580 31.700 -0.016 0.000 0.843 100 K N -0.309 120.110 120.400 0.032 0.000 2.758 100 K HA 0.179 4.503 4.320 0.008 0.000 0.208 100 K C -0.145 176.488 176.600 0.055 0.000 1.091 100 K CA -0.372 55.936 56.287 0.034 0.000 1.059 100 K CB -0.143 32.367 32.500 0.018 0.000 0.801 100 K HN -0.122 nan 8.250 nan 0.000 0.470 101 N N 2.348 121.080 118.700 0.052 0.000 2.708 101 N HA -0.239 4.506 4.740 0.008 0.000 0.251 101 N C -0.892 174.663 175.510 0.074 0.000 1.017 101 N CA 1.192 54.275 53.050 0.055 0.000 0.742 101 N CB -0.749 37.764 38.487 0.043 0.000 0.943 101 N HN 0.545 nan 8.380 nan 0.000 0.539 102 Q N -0.240 119.624 119.800 0.106 0.000 2.353 102 Q HA 0.415 4.760 4.340 0.008 0.000 0.268 102 Q C -0.443 175.625 176.000 0.113 0.000 1.045 102 Q CA -0.471 55.413 55.803 0.135 0.000 0.811 102 Q CB 1.875 30.766 28.738 0.255 0.000 1.305 102 Q HN 0.048 nan 8.270 nan 0.000 0.447 103 T N 2.014 116.572 114.554 0.008 0.000 2.859 103 T HA 0.481 4.835 4.350 0.008 0.000 0.281 103 T C 0.360 174.944 174.700 -0.194 0.000 1.005 103 T CA -0.602 61.463 62.100 -0.058 0.000 1.025 103 T CB 0.750 69.575 68.868 -0.072 0.000 0.977 103 T HN 0.385 nan 8.240 nan 0.000 0.458 104 I N 3.478 123.931 120.570 -0.195 0.000 2.618 104 I HA 0.033 4.208 4.170 0.008 0.000 0.284 104 I C 0.852 176.904 176.117 -0.108 0.000 1.146 104 I CA -0.343 60.818 61.300 -0.231 0.000 1.425 104 I CB 0.281 38.180 38.000 -0.169 0.000 1.383 104 I HN 0.482 nan 8.210 nan 0.000 0.562 105 H N 6.083 125.232 119.070 0.132 0.000 2.848 105 H HA 0.217 4.778 4.556 0.008 0.000 0.317 105 H C -0.488 174.990 175.328 0.251 0.000 1.046 105 H CA -0.106 56.070 56.048 0.214 0.000 1.470 105 H CB 0.909 30.847 29.762 0.294 0.000 1.483 105 H HN 0.221 nan 8.280 nan 0.000 0.548 106 V N 5.919 126.021 119.914 0.313 0.000 2.483 106 V HA 0.154 4.279 4.120 0.008 0.000 0.297 106 V C -0.752 175.420 176.094 0.130 0.000 1.027 106 V CA -0.778 61.683 62.300 0.268 0.000 0.855 106 V CB 0.951 32.916 31.823 0.236 0.000 0.995 106 V HN 0.565 nan 8.190 nan 0.000 0.424 107 Y N 3.383 123.673 120.300 -0.016 0.000 2.377 107 Y HA 0.634 5.188 4.550 0.008 0.000 0.339 107 Y C 0.408 176.250 175.900 -0.096 0.000 1.011 107 Y CA -0.679 57.377 58.100 -0.073 0.000 1.093 107 Y CB 2.012 40.386 38.460 -0.142 0.000 1.201 107 Y HN 0.504 nan 8.280 nan 0.000 0.455 108 K N 3.619 124.021 120.400 0.004 0.000 2.350 108 K HA 0.487 4.812 4.320 0.008 0.000 0.241 108 K C -2.830 173.783 176.600 0.021 0.000 0.994 108 K CA -2.277 54.011 56.287 0.002 0.000 0.839 108 K CB 1.453 33.957 32.500 0.007 0.000 1.244 108 K HN 0.272 nan 8.250 nan 0.000 0.443 109 P HA -0.136 nan 4.420 nan 0.000 0.259 109 P C -0.812 176.550 177.300 0.102 0.000 1.163 109 P CA 0.369 63.533 63.100 0.106 0.000 0.760 109 P CB 0.192 32.092 31.700 0.334 0.000 0.762 110 D N 2.920 123.357 120.400 0.062 0.000 2.583 110 D HA 0.145 4.790 4.640 0.008 0.000 0.232 110 D C 1.624 177.961 176.300 0.062 0.000 1.128 110 D CA 2.305 56.335 54.000 0.051 0.000 0.859 110 D CB -0.090 40.735 40.800 0.041 0.000 1.169 110 D HN 0.612 nan 8.370 nan 0.000 0.481 111 G N 2.411 111.228 108.800 0.029 0.000 2.347 111 G HA2 -0.313 3.652 3.960 0.008 0.000 0.247 111 G HA3 -0.313 3.652 3.960 0.008 0.000 0.247 111 G C 0.528 175.435 174.900 0.012 0.000 1.037 111 G CA 0.369 45.474 45.100 0.009 0.000 0.622 111 G HN 0.727 nan 8.290 nan 0.000 0.521 112 C N 1.583 120.914 119.300 0.052 0.000 2.463 112 C HA 0.630 5.094 4.460 0.008 0.000 0.380 112 C C 1.175 176.200 174.990 0.058 0.000 1.264 112 C CA 0.384 59.448 59.018 0.076 0.000 2.161 112 C CB 0.961 28.814 27.740 0.189 0.000 2.515 112 C HN 0.704 nan 8.230 nan 0.000 0.565 113 E N 0.390 120.617 120.200 0.044 0.000 2.789 113 E HA 0.401 4.756 4.350 0.008 0.000 0.217 113 E C 0.106 176.727 176.600 0.035 0.000 0.970 113 E CA 0.032 56.450 56.400 0.029 0.000 1.201 113 E CB 0.157 29.861 29.700 0.008 0.000 1.069 113 E HN 0.711 nan 8.360 nan 0.000 0.499 114 S N 1.056 116.786 115.700 0.049 0.000 2.579 114 S HA 0.349 4.824 4.470 0.008 0.000 0.272 114 S C 0.489 175.124 174.600 0.058 0.000 1.141 114 S CA -0.327 57.898 58.200 0.040 0.000 0.843 114 S CB 1.680 64.897 63.200 0.028 0.000 1.122 114 S HN 0.050 nan 8.310 nan 0.000 0.468 115 E N 1.436 121.644 120.200 0.013 0.000 2.097 115 E HA -0.109 4.246 4.350 0.008 0.000 0.196 115 E C 1.856 178.503 176.600 0.078 0.000 1.000 115 E CA 2.769 59.153 56.400 -0.026 0.000 0.804 115 E CB -0.353 29.289 29.700 -0.096 0.000 0.740 115 E HN 0.854 nan 8.360 nan 0.000 0.454 116 A N 0.524 123.378 122.820 0.056 0.000 1.972 116 A HA -0.195 4.130 4.320 0.008 0.000 0.219 116 A C 1.788 179.408 177.584 0.061 0.000 1.169 116 A CA 1.817 53.886 52.037 0.054 0.000 0.635 116 A CB -0.620 18.396 19.000 0.027 0.000 0.810 116 A HN 0.346 nan 8.150 nan 0.000 0.446 117 D N -1.204 119.238 120.400 0.070 0.000 2.117 117 D HA -0.089 4.555 4.640 0.008 0.000 0.198 117 D C 1.547 177.886 176.300 0.065 0.000 0.982 117 D CA 0.900 54.926 54.000 0.043 0.000 0.828 117 D CB -0.451 40.373 40.800 0.040 0.000 0.967 117 D HN 0.495 nan 8.370 nan 0.000 0.464 118 F N 1.545 121.528 119.950 0.055 0.000 2.171 118 F HA -0.152 4.379 4.527 0.008 0.000 0.300 118 F C 2.231 178.123 175.800 0.153 0.000 1.090 118 F CA 1.369 59.479 58.000 0.183 0.000 1.293 118 F CB -0.000 39.185 39.000 0.308 0.000 1.013 118 F HN -0.062 nan 8.300 nan 0.000 0.486 119 A N -0.926 122.070 122.820 0.293 0.000 1.933 119 A HA -0.153 4.172 4.320 0.008 0.000 0.218 119 A C 2.301 179.884 177.584 -0.003 0.000 1.175 119 A CA 2.022 54.142 52.037 0.139 0.000 0.628 119 A CB -1.046 17.997 19.000 0.072 0.000 0.814 119 A HN 0.401 nan 8.150 nan 0.000 0.444 120 S N -0.875 114.799 115.700 -0.044 0.000 2.395 120 S HA -0.039 4.435 4.470 0.008 0.000 0.225 120 S C 1.946 176.432 174.600 -0.191 0.000 1.027 120 S CA 1.239 59.383 58.200 -0.094 0.000 0.965 120 S CB -0.088 63.066 63.200 -0.076 0.000 0.812 120 S HN 0.618 nan 8.310 nan 0.000 0.482 121 K N -0.177 120.014 120.400 -0.348 0.000 2.116 121 K HA 0.037 4.362 4.320 0.008 0.000 0.203 121 K C 0.655 176.802 176.600 -0.755 0.000 1.052 121 K CA 1.030 56.915 56.287 -0.669 0.000 0.952 121 K CB 0.075 31.930 32.500 -1.076 0.000 0.729 121 K HN 0.474 nan 8.250 nan 0.000 0.446 122 Y N -1.108 119.052 120.300 -0.235 0.000 2.563 122 Y HA 0.228 4.782 4.550 0.008 0.000 0.250 122 Y C 0.850 176.677 175.900 -0.121 0.000 1.126 122 Y CA -0.323 57.637 58.100 -0.233 0.000 1.231 122 Y CB 1.408 39.585 38.460 -0.471 0.000 1.288 122 Y HN 0.199 nan 8.280 nan 0.000 0.537 123 G N 1.622 110.431 108.800 0.014 0.000 2.562 123 G HA2 -0.046 3.918 3.960 0.008 0.000 0.250 123 G HA3 -0.046 3.918 3.960 0.008 0.000 0.250 123 G C -0.059 174.872 174.900 0.052 0.000 1.269 123 G CA 0.581 45.684 45.100 0.004 0.000 0.919 123 G HN 0.701 nan 8.290 nan 0.000 0.574 124 D N -3.147 117.205 120.400 -0.079 0.000 3.783 124 D HA 0.537 5.182 4.640 0.008 0.000 0.249 124 D C 0.591 176.785 176.300 -0.177 0.000 1.271 124 D CA 0.091 54.017 54.000 -0.123 0.000 0.818 124 D CB -1.227 39.555 40.800 -0.029 0.000 1.715 124 D HN 1.968 nan 8.370 nan 0.000 0.497 125 F N -0.612 119.103 119.950 -0.392 0.000 2.797 125 F HA -0.226 4.305 4.527 0.008 0.000 0.273 125 F C 1.671 176.741 175.800 -1.216 0.000 1.020 125 F CA 0.396 57.685 58.000 -1.185 0.000 0.961 125 F CB -1.778 36.642 39.000 -0.967 0.000 1.020 125 F HN 0.455 nan 8.300 nan 0.000 0.840 126 L N -0.183 120.682 121.223 -0.597 0.000 2.131 126 L HA -0.186 4.158 4.340 0.008 0.000 0.210 126 L C 2.482 179.184 176.870 -0.281 0.000 1.092 126 L CA 2.191 56.915 54.840 -0.192 0.000 0.759 126 L CB -0.248 41.983 42.059 0.288 0.000 0.903 126 L HN 0.779 nan 8.230 nan 0.000 0.435 127 W N -0.028 120.932 121.300 -0.567 0.000 2.363 127 W HA -0.151 4.513 4.660 0.008 0.000 0.296 127 W C 2.328 178.678 176.519 -0.281 0.000 1.212 127 W CA 1.326 58.277 57.345 -0.655 0.000 1.260 127 W CB -1.135 27.578 29.460 -1.245 0.000 1.131 127 W HN 0.064 nan 8.180 nan 0.000 0.530 128 E N 1.605 121.407 120.200 -0.664 0.000 2.072 128 E HA -0.071 4.284 4.350 0.008 0.000 0.190 128 E C 2.101 178.585 176.600 -0.193 0.000 0.982 128 E CA 2.513 58.712 56.400 -0.334 0.000 0.803 128 E CB -1.109 28.330 29.700 -0.435 0.000 0.755 128 E HN 0.500 nan 8.360 nan 0.000 0.453 129 K N -0.023 120.244 120.400 -0.221 0.000 2.155 129 K HA 0.027 4.351 4.320 0.008 0.000 0.203 129 K C 0.917 177.491 176.600 -0.043 0.000 1.052 129 K CA 1.184 57.405 56.287 -0.110 0.000 0.948 129 K CB 0.220 32.661 32.500 -0.099 0.000 0.728 129 K HN 0.399 nan 8.250 nan 0.000 0.448 130 D N -1.096 119.294 120.400 -0.016 0.000 2.478 130 D HA 0.193 4.838 4.640 0.008 0.000 0.240 130 D C -0.631 175.738 176.300 0.116 0.000 1.364 130 D CA -0.385 53.644 54.000 0.049 0.000 0.987 130 D CB 1.515 42.352 40.800 0.061 0.000 1.328 130 D HN 0.106 nan 8.370 nan 0.000 0.584 131 D N 2.085 122.551 120.400 0.111 0.000 2.092 131 D HA -0.175 4.470 4.640 0.008 0.000 0.193 131 D C 0.914 177.354 176.300 0.232 0.000 0.994 131 D CA 1.666 55.764 54.000 0.162 0.000 0.828 131 D CB 0.552 41.421 40.800 0.115 0.000 0.963 131 D HN 0.391 nan 8.370 nan 0.000 0.450 132 D N -0.800 119.718 120.400 0.196 0.000 2.103 132 D HA -0.049 4.595 4.640 0.008 0.000 0.199 132 D C 2.206 178.728 176.300 0.369 0.000 0.978 132 D CA 2.061 56.229 54.000 0.281 0.000 0.829 132 D CB -0.429 40.444 40.800 0.122 0.000 0.981 132 D HN 0.246 nan 8.370 nan 0.000 0.464 133 K N 0.502 121.044 120.400 0.237 0.000 2.063 133 K HA -0.198 4.127 4.320 0.008 0.000 0.208 133 K C 2.125 178.846 176.600 0.202 0.000 1.048 133 K CA 1.641 58.044 56.287 0.194 0.000 0.928 133 K CB -1.673 30.891 32.500 0.106 0.000 0.713 133 K HN 0.424 nan 8.250 nan 0.000 0.442 134 Y N 1.675 122.053 120.300 0.130 0.000 2.181 134 Y HA -0.156 4.398 4.550 0.008 0.000 0.288 134 Y C 2.729 178.676 175.900 0.078 0.000 1.146 134 Y CA 2.547 60.730 58.100 0.138 0.000 1.164 134 Y CB -0.543 37.999 38.460 0.135 0.000 0.982 134 Y HN 0.485 nan 8.280 nan 0.000 0.515 135 D N -0.791 119.663 120.400 0.091 0.000 2.097 135 D HA -0.317 4.327 4.640 0.008 0.000 0.195 135 D C 1.945 178.064 176.300 -0.301 0.000 0.989 135 D CA 1.654 55.619 54.000 -0.059 0.000 0.827 135 D CB -1.345 39.583 40.800 0.214 0.000 0.966 135 D HN 0.650 nan 8.370 nan 0.000 0.456 136 Y N 0.561 120.629 120.300 -0.386 0.000 2.114 136 Y HA -0.065 4.490 4.550 0.007 0.000 0.284 136 Y C 2.368 178.049 175.900 -0.365 0.000 1.143 136 Y CA 1.696 59.451 58.100 -0.575 0.000 1.135 136 Y CB -0.175 38.092 38.460 -0.322 0.000 0.980 136 Y HN 0.175 nan 8.280 nan 0.000 0.499 137 L N -0.364 120.664 121.223 -0.325 0.000 2.109 137 L HA -0.138 4.207 4.340 0.008 0.000 0.207 137 L C 2.717 179.443 176.870 -0.240 0.000 1.086 137 L CA 1.063 55.697 54.840 -0.344 0.000 0.760 137 L CB -0.766 41.097 42.059 -0.326 0.000 0.910 137 L HN 0.340 nan 8.230 nan 0.000 0.437 138 A N -0.110 122.486 122.820 -0.374 0.000 1.970 138 A HA -0.012 4.313 4.320 0.008 0.000 0.216 138 A C 2.356 179.697 177.584 -0.404 0.000 1.170 138 A CA 1.925 53.675 52.037 -0.478 0.000 0.645 138 A CB -0.272 18.088 19.000 -1.068 0.000 0.816 138 A HN 0.335 nan 8.150 nan 0.000 0.447 139 K N -1.754 118.385 120.400 -0.436 0.000 2.509 139 K HA 0.470 4.795 4.320 0.008 0.000 0.205 139 K C 1.874 178.238 176.600 -0.393 0.000 1.336 139 K CA 0.764 56.829 56.287 -0.370 0.000 0.912 139 K CB -0.730 31.581 32.500 -0.315 0.000 1.568 139 K HN 0.154 nan 8.250 nan 0.000 0.475 140 V N 2.087 121.703 119.914 -0.496 0.000 2.261 140 V HA -0.239 3.885 4.120 0.008 0.000 0.246 140 V C 2.560 178.378 176.094 -0.460 0.000 1.047 140 V CA 2.253 64.265 62.300 -0.481 0.000 1.015 140 V CB -0.128 31.299 31.823 -0.660 0.000 0.642 140 V HN 0.702 nan 8.190 nan 0.000 0.446 141 E N 0.481 120.228 120.200 -0.755 0.000 2.038 141 E HA -0.213 4.142 4.350 0.008 0.000 0.195 141 E C 0.211 176.620 176.600 -0.319 0.000 1.000 141 E CA 2.337 58.361 56.400 -0.627 0.000 0.803 141 E CB -1.334 27.828 29.700 -0.896 0.000 0.750 141 E HN 0.442 nan 8.360 nan 0.000 0.448 142 P HA -0.105 nan 4.420 nan 0.000 0.215 142 P C 1.222 178.321 177.300 -0.334 0.000 1.153 142 P CA 2.256 65.241 63.100 -0.191 0.000 0.853 142 P CB -0.283 31.328 31.700 -0.148 0.000 0.788 143 A N -0.603 121.961 122.820 -0.427 0.000 1.865 143 A HA -0.282 4.043 4.320 0.008 0.000 0.217 143 A C 2.290 179.288 177.584 -0.978 0.000 1.191 143 A CA 2.240 53.848 52.037 -0.715 0.000 0.623 143 A CB -1.994 16.705 19.000 -0.503 0.000 0.826 143 A HN 0.220 nan 8.150 nan 0.000 0.444 144 H N -0.464 118.284 119.070 -0.538 0.000 2.319 144 H HA -0.160 4.400 4.556 0.008 0.000 0.297 144 H C 2.247 177.388 175.328 -0.312 0.000 1.097 144 H CA 2.292 58.174 56.048 -0.276 0.000 1.285 144 H CB -0.149 29.552 29.762 -0.103 0.000 1.368 144 H HN 0.452 nan 8.280 nan 0.000 0.495 145 R N -0.092 120.253 120.500 -0.258 0.000 2.105 145 R HA -0.136 4.209 4.340 0.008 0.000 0.239 145 R C 2.397 178.401 176.300 -0.495 0.000 1.135 145 R CA 1.244 57.198 56.100 -0.244 0.000 0.967 145 R CB -0.422 29.843 30.300 -0.059 0.000 0.861 145 R HN 0.439 nan 8.270 nan 0.000 0.442 146 A N 0.140 122.416 122.820 -0.907 0.000 1.877 146 A HA -0.188 4.136 4.320 0.008 0.000 0.216 146 A C 1.995 179.063 177.584 -0.859 0.000 1.186 146 A CA 1.433 52.632 52.037 -1.398 0.000 0.620 146 A CB -0.968 17.092 19.000 -1.567 0.000 0.822 146 A HN 0.557 nan 8.150 nan 0.000 0.443 147 Y N -0.457 119.482 120.300 -0.603 0.000 2.165 147 Y HA -0.241 4.314 4.550 0.008 0.000 0.286 147 Y C 2.596 178.205 175.900 -0.485 0.000 1.155 147 Y CA 1.346 59.130 58.100 -0.526 0.000 1.164 147 Y CB -0.169 38.038 38.460 -0.421 0.000 0.978 147 Y HN 0.154 nan 8.280 nan 0.000 0.513 148 K N 0.606 120.804 120.400 -0.336 0.000 2.001 148 K HA -0.126 4.198 4.320 0.008 0.000 0.208 148 K C 1.781 178.151 176.600 -0.383 0.000 1.048 148 K CA 1.599 57.708 56.287 -0.296 0.000 0.932 148 K CB -0.213 32.124 32.500 -0.270 0.000 0.715 148 K HN 0.336 nan 8.250 nan 0.000 0.437 149 E N -0.121 119.846 120.200 -0.389 0.000 2.152 149 E HA -0.059 4.295 4.350 0.008 0.000 0.192 149 E C 1.467 177.717 176.600 -0.582 0.000 0.983 149 E CA 0.721 56.890 56.400 -0.384 0.000 0.818 149 E CB 0.060 29.689 29.700 -0.119 0.000 0.758 149 E HN 0.200 nan 8.360 nan 0.000 0.467 150 L N 0.455 121.355 121.223 -0.538 0.000 2.591 150 L HA 0.063 4.408 4.340 0.008 0.000 0.228 150 L C -0.222 176.436 176.870 -0.354 0.000 1.133 150 L CA -0.083 54.479 54.840 -0.464 0.000 0.880 150 L CB -0.358 41.307 42.059 -0.656 0.000 1.033 150 L HN 0.234 nan 8.230 nan 0.000 0.450 151 H N -0.080 118.871 119.070 -0.200 0.000 2.677 151 H HA -0.114 4.447 4.556 0.008 0.000 0.321 151 H C 0.121 175.319 175.328 -0.217 0.000 1.171 151 H CA 0.505 56.436 56.048 -0.195 0.000 1.139 151 H CB -1.999 27.679 29.762 -0.141 0.000 1.515 151 H HN 0.322 nan 8.280 nan 0.000 0.423 152 I N 0.061 120.489 120.570 -0.237 0.000 2.395 152 I HA 0.069 4.243 4.170 0.008 0.000 0.289 152 I C 1.124 177.149 176.117 -0.154 0.000 1.023 152 I CA 0.046 61.205 61.300 -0.236 0.000 1.350 152 I CB 1.580 39.301 38.000 -0.464 0.000 1.409 152 I HN 0.083 nan 8.210 nan 0.000 0.507 153 S N 3.850 119.522 115.700 -0.047 0.000 2.539 153 S HA 0.379 4.854 4.470 0.008 0.000 0.226 153 S C 0.379 174.862 174.600 -0.195 0.000 1.054 153 S CA -0.095 58.050 58.200 -0.091 0.000 0.910 153 S CB 0.756 63.969 63.200 0.021 0.000 0.818 153 S HN 0.773 nan 8.310 nan 0.000 0.490 154 A N 1.445 124.148 122.820 -0.194 0.000 2.486 154 A HA 0.739 5.064 4.320 0.008 0.000 0.300 154 A C -0.988 176.418 177.584 -0.296 0.000 1.048 154 A CA -0.724 51.086 52.037 -0.378 0.000 0.696 154 A CB 1.475 20.089 19.000 -0.644 0.000 1.278 154 A HN 0.522 nan 8.150 nan 0.000 0.405 155 V N -0.822 118.885 119.914 -0.344 0.000 2.841 155 V HA 0.810 4.934 4.120 0.008 0.000 0.310 155 V C -0.842 175.095 176.094 -0.261 0.000 1.090 155 V CA -1.015 61.147 62.300 -0.231 0.000 0.930 155 V CB 1.256 33.035 31.823 -0.073 0.000 1.014 155 V HN 0.704 nan 8.190 nan 0.000 0.425 156 F N 2.858 122.807 119.950 -0.003 0.000 2.443 156 F HA 0.609 5.140 4.527 0.007 0.000 0.353 156 F C 1.203 177.005 175.800 0.003 0.000 1.101 156 F CA 0.537 58.526 58.000 -0.018 0.000 1.226 156 F CB 1.663 40.645 39.000 -0.030 0.000 1.140 156 F HN 0.885 nan 8.300 nan 0.000 0.557 157 T N -0.665 114.007 114.554 0.195 0.000 2.930 157 T HA 0.568 4.923 4.350 0.008 0.000 0.290 157 T C 0.458 175.209 174.700 0.084 0.000 1.052 157 T CA -0.673 61.509 62.100 0.137 0.000 1.017 157 T CB 1.793 70.742 68.868 0.134 0.000 1.137 157 T HN 0.665 nan 8.240 nan 0.000 0.511 158 G N 1.026 109.869 108.800 0.072 0.000 3.591 158 G HA2 0.300 4.264 3.960 0.008 0.000 0.282 158 G HA3 0.300 4.264 3.960 0.008 0.000 0.282 158 G C 0.226 175.145 174.900 0.032 0.000 1.238 158 G CA -0.643 44.479 45.100 0.037 0.000 0.993 158 G HN 0.661 nan 8.290 nan 0.000 0.542 159 R N 0.501 121.003 120.500 0.003 0.000 2.357 159 R HA 0.633 4.977 4.340 0.008 0.000 0.296 159 R C 0.202 176.503 176.300 0.002 0.000 1.052 159 R CA -0.137 55.946 56.100 -0.029 0.000 0.988 159 R CB 1.078 31.309 30.300 -0.114 0.000 1.025 159 R HN 0.203 nan 8.270 nan 0.000 0.469 160 R N 1.534 122.048 120.500 0.025 0.000 2.807 160 R HA 0.268 4.612 4.340 0.008 0.000 0.276 160 R C 0.320 176.645 176.300 0.042 0.000 0.979 160 R CA -1.000 55.130 56.100 0.050 0.000 0.928 160 R CB 1.687 32.048 30.300 0.101 0.000 1.191 160 R HN 0.432 nan 8.270 nan 0.000 0.471 161 K N 0.573 121.001 120.400 0.047 0.000 2.097 161 K HA -0.124 4.200 4.320 0.008 0.000 0.206 161 K C 1.578 178.204 176.600 0.042 0.000 1.049 161 K CA 2.092 58.402 56.287 0.038 0.000 0.933 161 K CB 0.013 32.537 32.500 0.040 0.000 0.717 161 K HN 0.598 nan 8.250 nan 0.000 0.442 162 S N 0.655 116.393 115.700 0.062 0.000 2.603 162 S HA -0.080 4.394 4.470 0.008 0.000 0.229 162 S C 1.423 176.053 174.600 0.050 0.000 0.972 162 S CA 0.506 58.742 58.200 0.060 0.000 0.935 162 S CB -0.057 63.194 63.200 0.086 0.000 0.769 162 S HN 0.289 nan 8.310 nan 0.000 0.536 163 Q N 1.174 121.004 119.800 0.049 0.000 2.482 163 Q HA 0.298 4.643 4.340 0.008 0.000 0.209 163 Q C 1.182 177.190 176.000 0.014 0.000 0.961 163 Q CA 0.186 56.009 55.803 0.033 0.000 0.945 163 Q CB -0.248 28.514 28.738 0.041 0.000 1.012 163 Q HN 0.760 nan 8.270 nan 0.000 0.515 164 G N -0.268 108.540 108.800 0.015 0.000 2.782 164 G HA2 -0.137 3.827 3.960 0.008 0.000 0.228 164 G HA3 -0.137 3.827 3.960 0.008 0.000 0.228 164 G C 0.305 175.211 174.900 0.011 0.000 1.372 164 G CA -0.241 44.865 45.100 0.010 0.000 0.862 164 G HN 0.754 nan 8.290 nan 0.000 0.547 165 S N -1.761 113.945 115.700 0.011 0.000 4.054 165 S HA 0.103 4.578 4.470 0.008 0.000 0.618 165 S C 2.677 177.286 174.600 0.015 0.000 2.026 165 S CA 3.317 61.526 58.200 0.014 0.000 4.205 165 S CB -1.394 61.817 63.200 0.019 0.000 0.233 165 S HN 2.761 nan 8.310 nan 0.000 0.612 166 A N 0.131 122.961 122.820 0.018 0.000 2.172 166 A HA 0.157 4.482 4.320 0.008 0.000 0.216 166 A C 2.025 179.614 177.584 0.009 0.000 1.154 166 A CA 1.818 53.866 52.037 0.018 0.000 0.701 166 A CB -0.343 18.674 19.000 0.028 0.000 0.789 166 A HN 0.651 nan 8.150 nan 0.000 0.465 167 R N -0.478 120.023 120.500 0.003 0.000 2.310 167 R HA 0.118 4.462 4.340 0.008 0.000 0.202 167 R C 1.525 177.828 176.300 0.005 0.000 0.933 167 R CA 0.593 56.689 56.100 -0.007 0.000 1.054 167 R CB -0.005 30.285 30.300 -0.017 0.000 0.985 167 R HN 0.412 nan 8.270 nan 0.000 0.489 168 S N 1.004 116.710 115.700 0.010 0.000 2.453 168 S HA -0.048 4.427 4.470 0.008 0.000 0.231 168 S C 1.387 175.994 174.600 0.012 0.000 1.005 168 S CA 0.859 59.067 58.200 0.013 0.000 0.949 168 S CB 0.147 63.355 63.200 0.013 0.000 0.774 168 S HN 0.303 nan 8.310 nan 0.000 0.510 169 Q N 0.629 120.436 119.800 0.011 0.000 2.280 169 Q HA 0.260 4.605 4.340 0.008 0.000 0.202 169 Q C 0.032 176.039 176.000 0.011 0.000 0.903 169 Q CA -0.016 55.794 55.803 0.012 0.000 0.948 169 Q CB -0.094 28.652 28.738 0.014 0.000 1.058 169 Q HN 0.493 nan 8.270 nan 0.000 0.493 170 L N 1.375 122.602 121.223 0.008 0.000 2.485 170 L HA 0.060 4.404 4.340 0.008 0.000 0.275 170 L C 0.421 177.297 176.870 0.010 0.000 1.207 170 L CA 0.298 55.141 54.840 0.005 0.000 0.855 170 L CB 0.600 42.658 42.059 -0.001 0.000 1.114 170 L HN 0.009 nan 8.230 nan 0.000 0.485 171 S N 2.331 118.038 115.700 0.011 0.000 2.681 171 S HA 0.408 4.883 4.470 0.008 0.000 0.299 171 S C 1.218 175.830 174.600 0.019 0.000 1.113 171 S CA -0.741 57.469 58.200 0.016 0.000 1.013 171 S CB 1.824 65.036 63.200 0.020 0.000 1.076 171 S HN 0.447 nan 8.310 nan 0.000 0.534 172 I N 0.813 121.395 120.570 0.021 0.000 2.226 172 I HA -0.084 4.090 4.170 0.008 0.000 0.245 172 I C 0.088 176.237 176.117 0.053 0.000 1.100 172 I CA 1.241 62.557 61.300 0.027 0.000 1.374 172 I CB 0.009 38.013 38.000 0.006 0.000 1.057 172 I HN 0.370 nan 8.210 nan 0.000 0.413 173 I N 0.967 121.581 120.570 0.074 0.000 2.433 173 I HA 0.388 4.563 4.170 0.008 0.000 0.292 173 I C -0.297 175.851 176.117 0.053 0.000 1.001 173 I CA -0.457 60.903 61.300 0.099 0.000 1.119 173 I CB 1.387 39.537 38.000 0.250 0.000 1.289 173 I HN 0.151 nan 8.210 nan 0.000 0.438 174 E N 5.571 125.771 120.200 0.001 0.000 2.393 174 E HA 0.647 5.002 4.350 0.008 0.000 0.273 174 E C -1.132 175.405 176.600 -0.104 0.000 0.918 174 E CA -0.847 55.527 56.400 -0.043 0.000 0.773 174 E CB 3.305 32.990 29.700 -0.026 0.000 1.275 174 E HN 0.332 nan 8.360 nan 0.000 0.451 175 I N 1.334 121.801 120.570 -0.172 0.000 2.433 175 I HA 0.245 4.420 4.170 0.008 0.000 0.292 175 I C -0.796 175.252 176.117 -0.114 0.000 1.001 175 I CA -0.660 60.507 61.300 -0.222 0.000 1.119 175 I CB 1.607 39.289 38.000 -0.531 0.000 1.289 175 I HN 0.484 nan 8.210 nan 0.000 0.438 176 D N 5.349 125.700 120.400 -0.083 0.000 2.477 176 D HA 0.121 4.766 4.640 0.008 0.000 0.239 176 D C 0.803 177.110 176.300 0.012 0.000 1.102 176 D CA -0.131 53.856 54.000 -0.021 0.000 0.901 176 D CB 0.908 41.680 40.800 -0.047 0.000 1.026 176 D HN 0.607 nan 8.370 nan 0.000 0.515 177 E N 3.280 123.532 120.200 0.086 0.000 2.106 177 E HA -0.107 4.248 4.350 0.008 0.000 0.192 177 E C 1.865 178.532 176.600 0.111 0.000 0.984 177 E CA 0.386 56.866 56.400 0.133 0.000 0.806 177 E CB 0.235 30.069 29.700 0.224 0.000 0.750 177 E HN 0.501 nan 8.360 nan 0.000 0.458 178 L N 1.009 122.300 121.223 0.113 0.000 2.042 178 L HA -0.212 4.133 4.340 0.008 0.000 0.210 178 L C 1.629 178.623 176.870 0.207 0.000 1.076 178 L CA 1.314 56.235 54.840 0.135 0.000 0.749 178 L CB -0.245 41.888 42.059 0.123 0.000 0.893 178 L HN 0.251 nan 8.230 nan 0.000 0.432 179 N N -0.124 118.679 118.700 0.172 0.000 2.412 179 N HA 0.003 4.747 4.740 0.008 0.000 0.184 179 N C 1.164 176.658 175.510 -0.025 0.000 1.101 179 N CA 0.958 54.107 53.050 0.166 0.000 0.881 179 N CB 0.358 38.910 38.487 0.109 0.000 0.969 179 N HN 0.452 nan 8.380 nan 0.000 0.459 180 G N 1.645 110.439 108.800 -0.009 0.000 2.198 180 G HA2 -0.262 3.702 3.960 0.008 0.000 0.260 180 G HA3 -0.262 3.702 3.960 0.008 0.000 0.260 180 G C 0.092 174.917 174.900 -0.125 0.000 1.025 180 G CA 0.787 45.868 45.100 -0.032 0.000 0.769 180 G HN 0.500 nan 8.290 nan 0.000 0.507 181 I N -3.125 117.324 120.570 -0.201 0.000 2.785 181 I HA 0.891 5.066 4.170 0.008 0.000 0.302 181 I C -0.128 175.844 176.117 -0.242 0.000 1.069 181 I CA -1.832 59.292 61.300 -0.295 0.000 1.045 181 I CB 2.150 39.814 38.000 -0.559 0.000 1.236 181 I HN 0.031 nan 8.210 nan 0.000 0.429 182 L N 3.818 124.873 121.223 -0.280 0.000 2.325 182 L HA 0.536 4.881 4.340 0.008 0.000 0.279 182 L C -0.635 176.049 176.870 -0.310 0.000 1.054 182 L CA -0.262 54.405 54.840 -0.288 0.000 0.804 182 L CB 0.949 42.769 42.059 -0.399 0.000 1.200 182 L HN 0.649 nan 8.230 nan 0.000 0.436 183 K N 6.354 126.626 120.400 -0.214 0.000 2.274 183 K HA 0.527 4.852 4.320 0.008 0.000 0.262 183 K C -1.288 175.248 176.600 -0.108 0.000 0.961 183 K CA -0.453 55.741 56.287 -0.155 0.000 0.833 183 K CB 1.939 34.395 32.500 -0.073 0.000 1.102 183 K HN 0.493 nan 8.250 nan 0.000 0.436 184 I N 2.613 123.123 120.570 -0.099 0.000 2.378 184 I HA 0.215 4.389 4.170 0.008 0.000 0.291 184 I C -0.315 175.873 176.117 0.117 0.000 0.992 184 I CA -0.809 60.499 61.300 0.013 0.000 1.154 184 I CB 1.360 39.353 38.000 -0.013 0.000 1.315 184 I HN 0.427 nan 8.210 nan 0.000 0.448 185 N N 8.007 126.762 118.700 0.091 0.000 2.898 185 N HA 0.214 4.958 4.740 0.008 0.000 0.245 185 N C -2.090 173.433 175.510 0.023 0.000 1.185 185 N CA -1.269 51.816 53.050 0.057 0.000 0.879 185 N CB 1.248 39.748 38.487 0.022 0.000 1.157 185 N HN 0.395 nan 8.380 nan 0.000 0.503 186 P HA -0.028 nan 4.420 nan 0.000 0.223 186 P C 0.770 177.935 177.300 -0.226 0.000 1.151 186 P CA 0.524 63.565 63.100 -0.097 0.000 0.787 186 P CB 0.630 32.217 31.700 -0.188 0.000 0.788 187 L N -0.360 120.724 121.223 -0.231 0.000 2.848 187 L HA 0.253 4.597 4.340 0.008 0.000 0.240 187 L C 2.083 178.919 176.870 -0.057 0.000 1.232 187 L CA -0.050 54.620 54.840 -0.283 0.000 1.031 187 L CB -0.873 40.996 42.059 -0.317 0.000 1.338 187 L HN -0.144 nan 8.230 nan 0.000 0.509 188 I N -0.054 120.498 120.570 -0.030 0.000 2.248 188 I HA -0.323 3.851 4.170 0.008 0.000 0.248 188 I C 1.375 177.535 176.117 0.072 0.000 1.107 188 I CA 1.587 62.900 61.300 0.022 0.000 1.373 188 I CB 0.266 38.273 38.000 0.012 0.000 1.055 188 I HN 0.479 nan 8.210 nan 0.000 0.418 189 N N -0.563 118.201 118.700 0.107 0.000 2.236 189 N HA 0.012 4.757 4.740 0.008 0.000 0.196 189 N C -0.736 174.941 175.510 0.279 0.000 1.114 189 N CA 0.014 53.158 53.050 0.156 0.000 0.859 189 N CB 0.116 38.679 38.487 0.127 0.000 0.982 189 N HN 0.240 nan 8.380 nan 0.000 0.493 190 W N 2.480 123.772 121.300 -0.013 0.000 2.272 190 W HA 0.191 4.855 4.660 0.007 0.000 0.318 190 W C 1.194 177.720 176.519 0.012 0.000 1.255 190 W CA -0.817 56.520 57.345 -0.014 0.000 1.200 190 W CB 0.353 29.787 29.460 -0.044 0.000 1.170 190 W HN -0.135 nan 8.180 nan 0.000 0.549 191 T N 0.008 114.618 114.554 0.094 0.000 2.816 191 T HA 0.160 4.514 4.350 0.008 0.000 0.282 191 T C 0.752 175.527 174.700 0.125 0.000 0.993 191 T CA -0.383 61.772 62.100 0.093 0.000 0.994 191 T CB 0.673 69.555 68.868 0.023 0.000 1.025 191 T HN 0.296 nan 8.240 nan 0.000 0.529 192 F N 0.433 120.395 119.950 0.019 0.000 2.186 192 F HA 0.038 4.570 4.527 0.008 0.000 0.299 192 F C 2.550 178.344 175.800 -0.010 0.000 1.090 192 F CA 1.800 59.814 58.000 0.023 0.000 1.307 192 F CB -0.319 38.691 39.000 0.016 0.000 1.019 192 F HN 0.931 nan 8.300 nan 0.000 0.489 193 E N -0.108 120.126 120.200 0.055 0.000 2.049 193 E HA -0.331 4.023 4.350 0.008 0.000 0.198 193 E C 2.174 178.665 176.600 -0.181 0.000 1.007 193 E CA 1.967 58.331 56.400 -0.059 0.000 0.809 193 E CB -0.232 29.442 29.700 -0.042 0.000 0.749 193 E HN 0.566 nan 8.360 nan 0.000 0.450 194 Q N -0.183 119.457 119.800 -0.267 0.000 2.061 194 Q HA -0.168 4.177 4.340 0.008 0.000 0.204 194 Q C 2.368 178.189 176.000 -0.299 0.000 0.984 194 Q CA 1.836 57.326 55.803 -0.522 0.000 0.846 194 Q CB -0.008 28.085 28.738 -1.075 0.000 0.902 194 Q HN 0.220 nan 8.270 nan 0.000 0.421 195 V N 1.527 121.395 119.914 -0.077 0.000 2.231 195 V HA -0.341 3.783 4.120 0.008 0.000 0.248 195 V C 2.116 178.144 176.094 -0.109 0.000 1.054 195 V CA 2.107 64.417 62.300 0.017 0.000 1.015 195 V CB -0.583 31.144 31.823 -0.160 0.000 0.638 195 V HN 0.351 nan 8.190 nan 0.000 0.444 196 K N -0.279 119.926 120.400 -0.325 0.000 2.032 196 K HA -0.282 4.042 4.320 0.008 0.000 0.209 196 K C 2.298 178.824 176.600 -0.124 0.000 1.048 196 K CA 1.912 58.034 56.287 -0.275 0.000 0.927 196 K CB -0.331 31.992 32.500 -0.294 0.000 0.712 196 K HN 0.545 nan 8.250 nan 0.000 0.441 197 Q N 0.246 119.983 119.800 -0.104 0.000 2.152 197 Q HA -0.245 4.099 4.340 0.008 0.000 0.206 197 Q C 1.983 177.983 176.000 -0.000 0.000 0.985 197 Q CA 1.642 57.404 55.803 -0.069 0.000 0.863 197 Q CB -0.145 28.526 28.738 -0.111 0.000 0.904 197 Q HN 0.425 nan 8.270 nan 0.000 0.422 198 Y N 0.145 120.424 120.300 -0.035 0.000 2.243 198 Y HA -0.168 4.387 4.550 0.008 0.000 0.293 198 Y C 1.990 177.913 175.900 0.038 0.000 1.124 198 Y CA 1.087 59.224 58.100 0.061 0.000 1.159 198 Y CB 0.040 38.645 38.460 0.242 0.000 1.008 198 Y HN 0.121 nan 8.280 nan 0.000 0.527 199 I N 0.658 121.359 120.570 0.219 0.000 2.194 199 I HA -0.334 3.840 4.170 0.008 0.000 0.246 199 I C 1.666 177.797 176.117 0.024 0.000 1.093 199 I CA 1.757 63.127 61.300 0.117 0.000 1.355 199 I CB -1.156 36.842 38.000 -0.004 0.000 1.046 199 I HN 0.341 nan 8.210 nan 0.000 0.413 200 D N 0.945 121.328 120.400 -0.029 0.000 2.103 200 D HA -0.048 4.596 4.640 0.008 0.000 0.199 200 D C 2.246 178.514 176.300 -0.053 0.000 0.978 200 D CA 1.515 55.496 54.000 -0.032 0.000 0.829 200 D CB -0.167 40.605 40.800 -0.046 0.000 0.981 200 D HN 0.285 nan 8.370 nan 0.000 0.464 201 A N 0.535 123.294 122.820 -0.102 0.000 2.067 201 A HA -0.099 4.226 4.320 0.008 0.000 0.219 201 A C 1.490 178.970 177.584 -0.172 0.000 1.158 201 A CA 1.024 52.980 52.037 -0.135 0.000 0.661 201 A CB -0.162 18.742 19.000 -0.160 0.000 0.801 201 A HN 0.172 nan 8.150 nan 0.000 0.452 202 N N -0.559 118.015 118.700 -0.211 0.000 2.200 202 N HA 0.004 4.749 4.740 0.008 0.000 0.224 202 N C -0.302 175.187 175.510 -0.035 0.000 1.179 202 N CA 0.020 52.960 53.050 -0.184 0.000 0.877 202 N CB 0.168 38.422 38.487 -0.389 0.000 1.072 202 N HN 0.418 nan 8.380 nan 0.000 0.519 203 N N 1.558 120.256 118.700 -0.003 0.000 2.678 203 N HA -0.189 4.555 4.740 0.008 0.000 0.268 203 N C -0.767 174.802 175.510 0.099 0.000 1.010 203 N CA 0.267 53.346 53.050 0.049 0.000 0.784 203 N CB -0.788 37.711 38.487 0.018 0.000 0.905 203 N HN 0.171 nan 8.380 nan 0.000 0.552 204 V N 1.488 121.503 119.914 0.167 0.000 2.472 204 V HA 0.714 4.839 4.120 0.008 0.000 0.290 204 V C -1.954 174.300 176.094 0.268 0.000 1.037 204 V CA -1.811 60.642 62.300 0.255 0.000 0.908 204 V CB 1.211 33.231 31.823 0.328 0.000 0.985 204 V HN 0.235 nan 8.190 nan 0.000 0.454 205 P HA 0.284 nan 4.420 nan 0.000 0.266 205 P C -1.552 175.880 177.300 0.219 0.000 1.195 205 P CA 0.500 63.675 63.100 0.125 0.000 0.768 205 P CB 0.023 31.757 31.700 0.057 0.000 0.838 206 Y N -0.777 119.557 120.300 0.057 0.000 2.644 206 Y HA 0.498 5.053 4.550 0.008 0.000 0.338 206 Y C -0.449 175.469 175.900 0.030 0.000 1.119 206 Y CA -1.794 56.344 58.100 0.064 0.000 1.060 206 Y CB 0.777 39.281 38.460 0.074 0.000 1.294 206 Y HN 0.166 nan 8.280 nan 0.000 0.472 207 N N 0.822 119.636 118.700 0.190 0.000 2.452 207 N HA 0.255 5.000 4.740 0.008 0.000 0.266 207 N C 1.197 176.714 175.510 0.011 0.000 1.209 207 N CA 0.861 53.941 53.050 0.049 0.000 0.929 207 N CB 1.114 39.651 38.487 0.084 0.000 1.063 207 N HN 0.938 nan 8.380 nan 0.000 0.472 208 E N 3.353 123.478 120.200 -0.126 0.000 2.219 208 E HA -0.191 4.163 4.350 0.008 0.000 0.198 208 E C 1.571 178.156 176.600 -0.024 0.000 0.998 208 E CA 1.214 57.546 56.400 -0.112 0.000 0.818 208 E CB -0.791 28.833 29.700 -0.127 0.000 0.741 208 E HN 0.714 nan 8.360 nan 0.000 0.477 209 L N -0.485 120.691 121.223 -0.079 0.000 2.291 209 L HA -0.014 4.330 4.340 0.008 0.000 0.214 209 L C 3.282 180.233 176.870 0.136 0.000 1.120 209 L CA 0.950 55.715 54.840 -0.125 0.000 0.799 209 L CB -0.589 41.144 42.059 -0.542 0.000 0.925 209 L HN 0.510 nan 8.230 nan 0.000 0.446 210 L N -1.103 120.243 121.223 0.206 0.000 2.042 210 L HA -0.249 4.096 4.340 0.008 0.000 0.210 210 L C 2.152 179.162 176.870 0.233 0.000 1.076 210 L CA 2.542 57.542 54.840 0.266 0.000 0.749 210 L CB -1.417 40.831 42.059 0.316 0.000 0.893 210 L HN 0.279 nan 8.230 nan 0.000 0.432 211 D N -0.380 120.170 120.400 0.249 0.000 2.310 211 D HA -0.041 4.604 4.640 0.008 0.000 0.212 211 D C 1.643 178.028 176.300 0.142 0.000 0.965 211 D CA 0.968 55.080 54.000 0.186 0.000 0.879 211 D CB 0.136 41.047 40.800 0.185 0.000 0.921 211 D HN 0.639 nan 8.370 nan 0.000 0.510 212 L N -0.526 120.799 121.223 0.171 0.000 2.741 212 L HA 0.270 4.615 4.340 0.008 0.000 0.237 212 L C 1.290 178.288 176.870 0.214 0.000 1.178 212 L CA -0.038 54.916 54.840 0.190 0.000 0.973 212 L CB 0.433 42.614 42.059 0.203 0.000 1.255 212 L HN 0.046 nan 8.230 nan 0.000 0.498 213 G N -1.220 107.667 108.800 0.145 0.000 2.175 213 G HA2 -0.326 3.638 3.960 0.008 0.000 0.244 213 G HA3 -0.326 3.638 3.960 0.008 0.000 0.244 213 G C -0.096 174.753 174.900 -0.085 0.000 0.982 213 G CA -0.472 44.628 45.100 0.000 0.000 0.641 213 G HN 0.261 nan 8.290 nan 0.000 0.527 214 Y N 1.361 121.664 120.300 0.006 0.000 2.714 214 Y HA 0.471 5.026 4.550 0.007 0.000 0.333 214 Y C 1.875 177.797 175.900 0.037 0.000 1.220 214 Y CA -0.431 57.666 58.100 -0.006 0.000 1.513 214 Y CB 0.313 38.727 38.460 -0.077 0.000 1.435 214 Y HN 0.165 nan 8.280 nan 0.000 0.489 215 R N 0.168 120.715 120.500 0.079 0.000 2.189 215 R HA -0.004 4.340 4.340 0.008 0.000 0.218 215 R C 0.401 176.769 176.300 0.113 0.000 1.074 215 R CA 0.652 56.791 56.100 0.066 0.000 0.991 215 R CB 0.310 30.447 30.300 -0.273 0.000 0.883 215 R HN 0.299 nan 8.270 nan 0.000 0.457 216 S N 0.286 116.048 115.700 0.104 0.000 2.647 216 S HA 0.496 4.970 4.470 0.008 0.000 0.300 216 S C -0.942 173.780 174.600 0.203 0.000 1.129 216 S CA -0.738 57.549 58.200 0.144 0.000 1.029 216 S CB 0.889 64.141 63.200 0.086 0.000 1.007 216 S HN 0.053 nan 8.310 nan 0.000 0.484 217 I N 4.465 125.174 120.570 0.231 0.000 2.418 217 I HA 0.580 4.755 4.170 0.008 0.000 0.287 217 I C 0.806 177.112 176.117 0.315 0.000 1.008 217 I CA -0.438 61.030 61.300 0.280 0.000 1.104 217 I CB 1.932 40.060 38.000 0.213 0.000 1.264 217 I HN 0.771 nan 8.210 nan 0.000 0.438 218 G N 4.256 113.258 108.800 0.337 0.000 3.356 218 G HA2 0.285 4.249 3.960 0.008 0.000 0.178 218 G HA3 0.285 4.249 3.960 0.008 0.000 0.178 218 G C -0.673 174.328 174.900 0.169 0.000 1.175 218 G CA -0.269 44.975 45.100 0.241 0.000 0.840 218 G HN 0.413 nan 8.290 nan 0.000 0.658 219 D N 0.018 120.308 120.400 -0.184 0.000 2.357 219 D HA 0.149 4.794 4.640 0.008 0.000 0.242 219 D C 1.290 177.053 176.300 -0.896 0.000 1.153 219 D CA -0.104 53.513 54.000 -0.638 0.000 0.918 219 D CB 0.952 41.082 40.800 -1.118 0.000 1.181 219 D HN 0.460 nan 8.370 nan 0.000 0.435 220 Y N 0.573 120.182 120.300 -1.153 0.000 2.333 220 Y HA -0.205 4.349 4.550 0.008 0.000 0.290 220 Y C 1.895 177.324 175.900 -0.785 0.000 1.144 220 Y CA 1.599 58.812 58.100 -1.479 0.000 1.228 220 Y CB -0.685 37.130 38.460 -1.075 0.000 0.985 220 Y HN 0.499 nan 8.280 nan 0.000 0.542 221 H N -2.129 116.399 119.070 -0.904 0.000 2.551 221 H HA 0.383 4.943 4.556 0.008 0.000 0.266 221 H C 0.552 175.628 175.328 -0.419 0.000 0.964 221 H CA 0.370 56.004 56.048 -0.690 0.000 1.180 221 H CB -0.217 28.675 29.762 -1.450 0.000 1.408 221 H HN 0.198 nan 8.280 nan 0.000 0.563 222 S N 0.263 115.763 115.700 -0.335 0.000 2.902 222 S HA 0.251 4.726 4.470 0.008 0.000 0.250 222 S C -0.484 174.130 174.600 0.023 0.000 1.046 222 S CA -0.435 57.726 58.200 -0.065 0.000 1.069 222 S CB 0.585 63.774 63.200 -0.018 0.000 0.967 222 S HN 0.408 nan 8.310 nan 0.000 0.530 223 T N 2.397 117.021 114.554 0.116 0.000 2.879 223 T HA 0.490 4.845 4.350 0.008 0.000 0.290 223 T C -0.730 174.196 174.700 0.376 0.000 0.993 223 T CA -0.704 61.574 62.100 0.296 0.000 0.975 223 T CB 1.739 70.926 68.868 0.532 0.000 0.981 223 T HN -0.004 nan 8.240 nan 0.000 0.439 224 Q N 2.066 121.986 119.800 0.201 0.000 2.359 224 Q HA 0.549 4.894 4.340 0.008 0.000 0.275 224 Q C -2.516 173.282 176.000 -0.337 0.000 1.082 224 Q CA -2.432 53.401 55.803 0.051 0.000 0.849 224 Q CB 1.778 30.526 28.738 0.016 0.000 1.377 224 Q HN 0.337 nan 8.270 nan 0.000 0.452 225 P HA 0.249 nan 4.420 nan 0.000 0.276 225 P C -0.832 176.255 177.300 -0.354 0.000 1.261 225 P CA -0.453 62.143 63.100 -0.841 0.000 0.800 225 P CB 0.656 31.933 31.700 -0.706 0.000 1.066 226 V N -2.470 117.278 119.914 -0.276 0.000 2.823 226 V HA 0.559 4.684 4.120 0.008 0.000 0.312 226 V C -0.104 175.918 176.094 -0.120 0.000 1.072 226 V CA -1.185 61.019 62.300 -0.160 0.000 0.937 226 V CB 1.839 33.577 31.823 -0.141 0.000 1.013 226 V HN 0.229 nan 8.190 nan 0.000 0.430 227 K N 1.489 121.838 120.400 -0.085 0.000 2.276 227 K HA 0.202 4.527 4.320 0.008 0.000 0.259 227 K C 0.961 177.526 176.600 -0.058 0.000 1.001 227 K CA 0.190 56.441 56.287 -0.059 0.000 0.927 227 K CB 1.087 33.562 32.500 -0.042 0.000 0.969 227 K HN 0.980 nan 8.250 nan 0.000 0.490 228 E N 0.368 120.545 120.200 -0.038 0.000 2.409 228 E HA -0.081 4.274 4.350 0.008 0.000 0.198 228 E C 1.395 177.975 176.600 -0.033 0.000 1.024 228 E CA 0.882 57.263 56.400 -0.031 0.000 0.861 228 E CB 0.125 29.819 29.700 -0.010 0.000 0.788 228 E HN 0.791 nan 8.360 nan 0.000 0.521 229 G N -0.160 108.620 108.800 -0.034 0.000 2.656 229 G HA2 -0.011 3.953 3.960 0.008 0.000 0.211 229 G HA3 -0.011 3.953 3.960 0.008 0.000 0.211 229 G C 0.653 175.527 174.900 -0.043 0.000 1.137 229 G CA 0.380 45.461 45.100 -0.031 0.000 0.802 229 G HN 0.390 nan 8.290 nan 0.000 0.527 230 E N 2.130 122.299 120.200 -0.052 0.000 2.425 230 E HA 0.293 4.648 4.350 0.008 0.000 0.258 230 E C 0.208 176.761 176.600 -0.077 0.000 1.151 230 E CA 0.002 56.367 56.400 -0.058 0.000 0.958 230 E CB -0.076 29.588 29.700 -0.060 0.000 0.968 230 E HN 0.507 nan 8.360 nan 0.000 0.451 231 D N 0.186 120.546 120.400 -0.066 0.000 2.399 231 D HA -0.053 4.592 4.640 0.008 0.000 0.241 231 D C 0.668 176.901 176.300 -0.112 0.000 1.133 231 D CA 0.132 54.087 54.000 -0.075 0.000 0.890 231 D CB 1.160 41.933 40.800 -0.045 0.000 1.201 231 D HN 0.726 nan 8.370 nan 0.000 0.432 232 E N 0.822 120.933 120.200 -0.148 0.000 2.130 232 E HA -0.239 4.116 4.350 0.008 0.000 0.196 232 E C 1.097 177.616 176.600 -0.135 0.000 0.998 232 E CA 1.056 57.319 56.400 -0.228 0.000 0.806 232 E CB 0.199 29.750 29.700 -0.248 0.000 0.738 232 E HN 0.341 nan 8.360 nan 0.000 0.459 233 R N -1.113 119.347 120.500 -0.066 0.000 2.507 233 R HA 0.261 4.606 4.340 0.008 0.000 0.298 233 R C 1.378 177.673 176.300 -0.009 0.000 0.999 233 R CA 0.425 56.515 56.100 -0.017 0.000 1.082 233 R CB 0.670 30.977 30.300 0.012 0.000 1.246 233 R HN 0.099 nan 8.270 nan 0.000 0.553 234 A N 0.141 122.942 122.820 -0.031 0.000 1.972 234 A HA -0.079 4.246 4.320 0.008 0.000 0.219 234 A C 2.023 179.599 177.584 -0.012 0.000 1.169 234 A CA 1.681 53.705 52.037 -0.022 0.000 0.635 234 A CB -0.605 18.373 19.000 -0.038 0.000 0.810 234 A HN 0.422 nan 8.150 nan 0.000 0.446 235 G N -1.136 107.650 108.800 -0.022 0.000 2.776 235 G HA2 0.082 4.047 3.960 0.008 0.000 0.209 235 G HA3 0.082 4.047 3.960 0.008 0.000 0.209 235 G C 0.932 175.857 174.900 0.042 0.000 1.145 235 G CA -0.221 44.872 45.100 -0.011 0.000 0.791 235 G HN 0.292 nan 8.290 nan 0.000 0.530 245 C N 3.872 123.311 119.300 0.233 0.000 2.611 245 C HA 0.458 4.923 4.460 0.008 0.000 0.416 245 C C 2.083 177.200 174.990 0.210 0.000 1.366 245 C CA 1.067 60.215 59.018 0.217 0.000 1.761 245 C CB -0.698 27.172 27.740 0.217 0.000 2.619 245 C HN 0.823 nan 8.230 nan 0.000 0.606 246 G N 4.151 113.072 108.800 0.202 0.000 2.470 246 G HA2 -0.189 3.776 3.960 0.008 0.000 0.220 246 G HA3 -0.189 3.776 3.960 0.008 0.000 0.220 246 G C 1.361 176.331 174.900 0.117 0.000 1.121 246 G CA 0.804 46.100 45.100 0.326 0.000 0.766 246 G HN 0.896 nan 8.290 nan 0.000 0.553 247 I N -0.261 120.251 120.570 -0.096 0.000 2.454 247 I HA -0.163 4.011 4.170 0.008 0.000 0.254 247 I C 2.240 178.224 176.117 -0.222 0.000 1.156 247 I CA 1.242 62.399 61.300 -0.239 0.000 1.433 247 I CB 0.097 37.872 38.000 -0.375 0.000 1.082 247 I HN 0.307 nan 8.210 nan 0.000 0.432 248 H N -0.338 118.793 119.070 0.102 0.000 2.595 248 H HA 0.204 4.764 4.556 0.008 0.000 0.265 248 H C 0.209 175.600 175.328 0.105 0.000 0.953 248 H CA 0.153 56.255 56.048 0.091 0.000 1.197 248 H CB 0.297 30.104 29.762 0.075 0.000 1.438 248 H HN 0.320 nan 8.280 nan 0.000 0.531 249 E N 0.827 121.169 120.200 0.237 0.000 3.170 249 E HA 0.327 4.682 4.350 0.008 0.000 0.212 249 E C 0.356 177.125 176.600 0.281 0.000 1.143 249 E CA -0.308 56.219 56.400 0.212 0.000 1.139 249 E CB 1.277 31.084 29.700 0.179 0.000 1.346 249 E HN 0.382 nan 8.360 nan 0.000 0.432 250 A N 1.287 124.254 122.820 0.245 0.000 1.969 250 A HA -0.185 4.140 4.320 0.008 0.000 0.218 250 A C 2.273 180.042 177.584 0.308 0.000 1.169 250 A CA 1.717 53.934 52.037 0.299 0.000 0.635 250 A CB -0.335 18.785 19.000 0.200 0.000 0.810 250 A HN 0.480 nan 8.150 nan 0.000 0.445 251 S N -0.275 115.532 115.700 0.178 0.000 2.419 251 S HA -0.149 4.326 4.470 0.008 0.000 0.235 251 S C 1.998 176.624 174.600 0.043 0.000 1.019 251 S CA 1.461 59.723 58.200 0.103 0.000 0.982 251 S CB -0.846 62.396 63.200 0.069 0.000 0.789 251 S HN 0.798 nan 8.310 nan 0.000 0.490 252 R N 0.182 120.675 120.500 -0.011 0.000 2.328 252 R HA 0.365 4.709 4.340 0.008 0.000 0.207 252 R C 0.470 176.470 176.300 -0.499 0.000 1.056 252 R CA 0.932 56.864 56.100 -0.279 0.000 1.016 252 R CB -1.249 28.800 30.300 -0.418 0.000 0.872 252 R HN 0.610 nan 8.270 nan 0.000 0.471 253 F N 0.000 119.934 119.950 -0.026 0.000 2.286 253 F HA 0.000 4.531 4.527 0.007 0.000 0.279 253 F CA 0.000 57.942 58.000 -0.096 0.000 1.383 253 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 253 F HN 0.000 nan 8.300 nan 0.000 0.574