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 1d2i_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIDITDYNHA DEILNPQLWK EIEETLLKXP LHVKASDQAS KVGSLIFDPV DATA SEQUENCE GTNQYIKDEL VPKHWKNNIP IPKRFDFLGT DIDFGKRDTL VEVQFSNYPF DATA SEQUENCE LLNNTVRSEL FHKSNXDIDE EGXKVAIIIT KGHXFPASNS SLYYEQAQNQ DATA SEQUENCE LNSLAEYNVF DVPIRLVGLI EDFETDIDIV STTYADKRYS RTITKRDTVK DATA SEQUENCE GKVIDTNTPN TRRRKRGTIV TY 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.615 176.600 0.025 0.000 0.988 2 K CA 0.000 56.303 56.287 0.027 0.000 0.838 2 K CB 0.000 32.516 32.500 0.027 0.000 1.064 3 I N -1.786 118.798 120.570 0.024 0.000 2.730 3 I HA 0.629 4.801 4.170 0.002 0.000 0.298 3 I C -1.475 174.635 176.117 -0.013 0.000 1.089 3 I CA -0.591 60.713 61.300 0.007 0.000 1.041 3 I CB 2.434 40.476 38.000 0.070 0.000 1.235 3 I HN 0.507 nan 8.210 nan 0.000 0.423 4 D N 4.185 124.510 120.400 -0.125 0.000 2.481 4 D HA 0.736 5.377 4.640 0.002 0.000 0.244 4 D C -1.264 174.989 176.300 -0.078 0.000 1.057 4 D CA -0.364 53.578 54.000 -0.097 0.000 0.848 4 D CB 2.309 43.028 40.800 -0.136 0.000 1.388 4 D HN 0.610 nan 8.370 nan 0.000 0.475 5 I N 1.573 122.186 120.570 0.072 0.000 2.689 5 I HA 0.423 4.594 4.170 0.002 0.000 0.299 5 I C -0.619 175.575 176.117 0.128 0.000 1.059 5 I CA -0.520 60.839 61.300 0.098 0.000 1.055 5 I CB 2.581 40.571 38.000 -0.016 0.000 1.243 5 I HN 0.260 nan 8.210 nan 0.000 0.425 6 T N 3.040 117.673 114.554 0.131 0.000 2.879 6 T HA 0.347 4.698 4.350 0.002 0.000 0.290 6 T C -1.264 173.314 174.700 -0.204 0.000 0.993 6 T CA -0.706 61.362 62.100 -0.052 0.000 0.975 6 T CB 1.379 70.236 68.868 -0.020 0.000 0.981 6 T HN 0.335 nan 8.240 nan 0.000 0.439 7 D N 1.908 122.082 120.400 -0.376 0.000 2.192 7 D HA 0.427 5.069 4.640 0.002 0.000 0.246 7 D C -0.847 175.090 176.300 -0.604 0.000 1.042 7 D CA -0.131 53.662 54.000 -0.345 0.000 0.847 7 D CB 1.471 42.142 40.800 -0.216 0.000 1.186 7 D HN 0.416 nan 8.370 nan 0.000 0.461 8 Y N 0.650 120.920 120.300 -0.049 0.000 2.485 8 Y HA 0.194 4.745 4.550 0.002 0.000 0.345 8 Y C 0.923 176.727 175.900 -0.160 0.000 0.998 8 Y CA -0.965 57.081 58.100 -0.089 0.000 1.059 8 Y CB 1.115 39.636 38.460 0.103 0.000 1.234 8 Y HN 0.251 nan 8.280 nan 0.000 0.461 9 N N 3.318 121.907 118.700 -0.186 0.000 2.716 9 N HA -0.261 4.480 4.740 0.002 0.000 0.250 9 N C -0.700 174.738 175.510 -0.120 0.000 1.033 9 N CA 1.440 54.364 53.050 -0.209 0.000 0.727 9 N CB -1.308 37.114 38.487 -0.108 0.000 0.950 9 N HN 0.909 nan 8.380 nan 0.000 0.541 10 H N -3.578 115.469 119.070 -0.038 0.000 2.862 10 H HA -0.232 4.325 4.556 0.002 0.000 0.290 10 H C 1.492 176.802 175.328 -0.029 0.000 1.211 10 H CA 0.986 57.010 56.048 -0.040 0.000 1.140 10 H CB -1.611 28.134 29.762 -0.028 0.000 1.341 10 H HN 0.594 nan 8.280 nan 0.000 0.392 11 A N 0.903 123.732 122.820 0.015 0.000 1.986 11 A HA -0.244 4.078 4.320 0.002 0.000 0.220 11 A C 2.292 179.862 177.584 -0.022 0.000 1.171 11 A CA 1.911 53.955 52.037 0.013 0.000 0.640 11 A CB -0.185 18.818 19.000 0.004 0.000 0.811 11 A HN 0.666 nan 8.150 nan 0.000 0.451 12 D N -0.019 120.350 120.400 -0.053 0.000 2.218 12 D HA -0.201 4.440 4.640 0.002 0.000 0.204 12 D C 1.304 177.590 176.300 -0.024 0.000 0.976 12 D CA 1.550 55.502 54.000 -0.081 0.000 0.853 12 D CB -0.568 40.183 40.800 -0.082 0.000 0.939 12 D HN 0.686 nan 8.370 nan 0.000 0.481 13 E N -0.418 119.797 120.200 0.025 0.000 2.447 13 E HA 0.195 4.546 4.350 0.002 0.000 0.195 13 E C 2.012 178.634 176.600 0.038 0.000 1.028 13 E CA -0.057 56.359 56.400 0.028 0.000 0.876 13 E CB 0.549 30.263 29.700 0.024 0.000 0.885 13 E HN 0.377 nan 8.360 nan 0.000 0.500 14 I N 0.314 120.914 120.570 0.050 0.000 3.339 14 I HA 0.016 4.187 4.170 0.002 0.000 0.285 14 I C 0.535 176.695 176.117 0.072 0.000 1.201 14 I CA -0.276 61.063 61.300 0.065 0.000 1.434 14 I CB 0.469 38.520 38.000 0.084 0.000 1.152 14 I HN 0.084 nan 8.210 nan 0.000 0.443 15 L N 3.007 124.267 121.223 0.062 0.000 2.477 15 L HA 0.062 4.404 4.340 0.002 0.000 0.272 15 L C 0.644 177.584 176.870 0.117 0.000 1.157 15 L CA 0.504 55.401 54.840 0.095 0.000 0.889 15 L CB -0.262 41.828 42.059 0.052 0.000 1.158 15 L HN 0.175 nan 8.230 nan 0.000 0.473 16 N N 6.460 125.246 118.700 0.142 0.000 2.411 16 N HA -0.016 4.725 4.740 0.002 0.000 0.261 16 N C -1.876 173.749 175.510 0.191 0.000 1.248 16 N CA -0.815 52.316 53.050 0.136 0.000 0.885 16 N CB 1.270 39.827 38.487 0.116 0.000 1.062 16 N HN 0.461 nan 8.380 nan 0.000 0.471 17 P HA -0.129 nan 4.420 nan 0.000 0.218 17 P C 1.077 178.508 177.300 0.218 0.000 1.149 17 P CA 1.088 64.314 63.100 0.209 0.000 0.817 17 P CB 0.304 32.090 31.700 0.144 0.000 0.785 18 Q N -0.278 119.618 119.800 0.160 0.000 2.123 18 Q HA -0.070 4.271 4.340 0.002 0.000 0.199 18 Q C 1.964 178.071 176.000 0.179 0.000 0.966 18 Q CA 1.443 57.326 55.803 0.133 0.000 0.845 18 Q CB -1.162 27.629 28.738 0.089 0.000 0.907 18 Q HN 0.169 nan 8.270 nan 0.000 0.439 19 L N -0.712 120.647 121.223 0.227 0.000 2.056 19 L HA -0.128 4.213 4.340 0.002 0.000 0.207 19 L C 2.324 179.465 176.870 0.450 0.000 1.078 19 L CA 1.303 56.358 54.840 0.358 0.000 0.749 19 L CB -0.722 41.524 42.059 0.311 0.000 0.901 19 L HN 0.517 nan 8.230 nan 0.000 0.433 20 W N 1.935 123.353 121.300 0.197 0.000 2.363 20 W HA -0.254 4.407 4.660 0.002 0.000 0.296 20 W C 2.423 179.001 176.519 0.099 0.000 1.212 20 W CA 1.537 58.963 57.345 0.134 0.000 1.260 20 W CB 0.031 29.549 29.460 0.096 0.000 1.131 20 W HN 0.150 nan 8.180 nan 0.000 0.530 21 K N 0.905 121.290 120.400 -0.024 0.000 2.097 21 K HA -0.227 4.094 4.320 0.002 0.000 0.206 21 K C 1.780 178.255 176.600 -0.208 0.000 1.049 21 K CA 1.972 58.149 56.287 -0.183 0.000 0.933 21 K CB -0.308 32.186 32.500 -0.010 0.000 0.717 21 K HN 0.182 nan 8.250 nan 0.000 0.442 22 E N 0.367 120.535 120.200 -0.053 0.000 2.106 22 E HA -0.156 4.195 4.350 0.002 0.000 0.192 22 E C 1.966 178.436 176.600 -0.217 0.000 0.984 22 E CA 0.967 57.354 56.400 -0.022 0.000 0.806 22 E CB 0.062 29.915 29.700 0.256 0.000 0.750 22 E HN 0.290 nan 8.360 nan 0.000 0.458 23 I N 1.122 121.483 120.570 -0.349 0.000 2.233 23 I HA -0.194 3.977 4.170 0.002 0.000 0.243 23 I C 2.487 178.231 176.117 -0.621 0.000 1.093 23 I CA 1.253 62.229 61.300 -0.540 0.000 1.380 23 I CB -1.023 36.670 38.000 -0.512 0.000 1.067 23 I HN 0.193 nan 8.210 nan 0.000 0.413 24 E N 1.593 121.218 120.200 -0.959 0.000 2.051 24 E HA -0.258 4.093 4.350 0.002 0.000 0.192 24 E C 2.032 178.402 176.600 -0.383 0.000 0.991 24 E CA 1.717 57.619 56.400 -0.831 0.000 0.799 24 E CB 0.044 29.113 29.700 -1.051 0.000 0.748 24 E HN 0.659 nan 8.360 nan 0.000 0.449 25 E N -0.338 119.680 120.200 -0.304 0.000 2.110 25 E HA -0.163 4.188 4.350 0.002 0.000 0.193 25 E C 2.024 178.553 176.600 -0.118 0.000 0.988 25 E CA 1.565 57.868 56.400 -0.162 0.000 0.804 25 E CB -0.385 29.244 29.700 -0.118 0.000 0.745 25 E HN 0.091 nan 8.360 nan 0.000 0.458 26 T N 1.757 116.221 114.554 -0.151 0.000 2.746 26 T HA -0.051 4.300 4.350 0.002 0.000 0.267 26 T C 1.881 176.574 174.700 -0.012 0.000 1.039 26 T CA 1.172 63.229 62.100 -0.073 0.000 1.142 26 T CB -0.166 68.610 68.868 -0.152 0.000 0.866 26 T HN 0.134 nan 8.240 nan 0.000 0.444 27 L N 0.294 121.459 121.223 -0.097 0.000 2.156 27 L HA 0.077 4.418 4.340 0.002 0.000 0.208 27 L C 2.350 179.190 176.870 -0.051 0.000 1.095 27 L CA 0.759 55.561 54.840 -0.062 0.000 0.770 27 L CB -0.533 41.480 42.059 -0.078 0.000 0.914 27 L HN 0.240 nan 8.230 nan 0.000 0.439 28 L N -0.175 121.011 121.223 -0.061 0.000 2.109 28 L HA -0.108 4.233 4.340 0.002 0.000 0.207 28 L C 1.709 178.564 176.870 -0.025 0.000 1.086 28 L CA 0.717 55.534 54.840 -0.038 0.000 0.760 28 L CB -0.287 41.747 42.059 -0.042 0.000 0.910 28 L HN 0.217 nan 8.230 nan 0.000 0.437 32 L N 1.729 122.796 121.223 -0.260 0.000 2.513 32 L HA 0.296 4.637 4.340 0.002 0.000 0.272 32 L C -0.497 176.130 176.870 -0.405 0.000 1.187 32 L CA 0.665 55.321 54.840 -0.305 0.000 0.895 32 L CB -0.384 41.506 42.059 -0.282 0.000 1.147 32 L HN 0.300 nan 8.230 nan 0.000 0.483 33 H N 3.857 122.617 119.070 -0.516 0.000 2.467 33 H HA 0.638 5.195 4.556 0.002 0.000 0.326 33 H C -0.323 174.699 175.328 -0.510 0.000 1.094 33 H CA -0.026 55.746 56.048 -0.459 0.000 1.253 33 H CB 1.460 30.941 29.762 -0.468 0.000 1.439 33 H HN 0.596 nan 8.280 nan 0.000 0.479 34 V N 0.622 120.382 119.914 -0.257 0.000 3.074 34 V HA 0.815 4.937 4.120 0.002 0.000 0.314 34 V C -0.676 175.354 176.094 -0.107 0.000 1.117 34 V CA -1.092 61.086 62.300 -0.203 0.000 1.014 34 V CB 2.288 34.017 31.823 -0.158 0.000 1.057 34 V HN 0.939 nan 8.190 nan 0.000 0.438 35 K N 1.439 121.802 120.400 -0.062 0.000 2.533 35 K HA 0.905 5.226 4.320 0.002 0.000 0.284 35 K C -0.842 175.754 176.600 -0.006 0.000 1.025 35 K CA -0.448 55.841 56.287 0.004 0.000 0.900 35 K CB 1.839 34.406 32.500 0.112 0.000 1.519 35 K HN 1.434 nan 8.250 nan 0.000 0.432 36 A N 0.915 123.740 122.820 0.009 0.000 2.363 36 A HA 0.404 4.725 4.320 0.002 0.000 0.270 36 A C 0.012 177.593 177.584 -0.006 0.000 1.121 36 A CA -0.316 51.718 52.037 -0.004 0.000 0.800 36 A CB 0.712 19.710 19.000 -0.004 0.000 1.052 36 A HN 0.618 nan 8.150 nan 0.000 0.493 37 S N 0.091 115.784 115.700 -0.011 0.000 2.603 37 S HA 0.235 4.707 4.470 0.002 0.000 0.268 37 S C 0.249 174.835 174.600 -0.024 0.000 1.317 37 S CA -0.015 58.175 58.200 -0.017 0.000 1.012 37 S CB 0.778 63.973 63.200 -0.008 0.000 0.926 37 S HN 0.691 nan 8.310 nan 0.000 0.539 38 D N 1.108 121.485 120.400 -0.038 0.000 2.571 38 D HA 0.159 4.800 4.640 0.002 0.000 0.239 38 D C 0.086 176.369 176.300 -0.028 0.000 1.267 38 D CA -0.168 53.810 54.000 -0.037 0.000 0.823 38 D CB 0.226 40.989 40.800 -0.061 0.000 1.056 38 D HN 0.609 nan 8.370 nan 0.000 0.494 39 Q N 0.612 120.400 119.800 -0.019 0.000 2.352 39 Q HA 0.440 4.781 4.340 0.002 0.000 0.260 39 Q C -0.193 175.806 176.000 -0.001 0.000 0.976 39 Q CA -0.604 55.195 55.803 -0.007 0.000 0.881 39 Q CB 1.029 29.767 28.738 0.001 0.000 1.235 39 Q HN 0.221 nan 8.270 nan 0.000 0.419 40 A N 2.935 125.757 122.820 0.003 0.000 2.565 40 A HA 0.149 4.470 4.320 0.002 0.000 0.237 40 A C 0.953 178.540 177.584 0.005 0.000 1.053 40 A CA 0.801 52.841 52.037 0.005 0.000 0.755 40 A CB -0.288 18.717 19.000 0.009 0.000 0.980 40 A HN 1.686 nan 8.150 nan 0.000 0.506 41 S N 0.404 116.106 115.700 0.004 0.000 2.929 41 S HA -0.266 4.205 4.470 0.002 0.000 0.271 41 S C 0.398 175.000 174.600 0.003 0.000 1.295 41 S CA 1.996 60.198 58.200 0.004 0.000 1.277 41 S CB -2.304 60.899 63.200 0.006 0.000 1.557 41 S HN 1.916 nan 8.310 nan 0.000 0.666 42 K N 0.038 120.438 120.400 0.001 0.000 2.860 42 K HA 0.639 4.960 4.320 0.002 0.000 0.204 42 K C -0.238 176.360 176.600 -0.003 0.000 1.127 42 K CA -0.243 56.044 56.287 -0.000 0.000 1.050 42 K CB 1.091 33.592 32.500 0.001 0.000 0.745 42 K HN 0.228 nan 8.250 nan 0.000 0.459 43 V N 1.785 121.697 119.914 -0.004 0.000 2.540 43 V HA 0.154 4.275 4.120 0.002 0.000 0.297 43 V C 1.464 177.554 176.094 -0.008 0.000 1.024 43 V CA 1.655 63.951 62.300 -0.007 0.000 1.105 43 V CB 0.429 32.249 31.823 -0.005 0.000 0.938 43 V HN 0.877 nan 8.190 nan 0.000 0.482 44 G N 3.870 112.664 108.800 -0.010 0.000 2.241 44 G HA2 -0.262 3.699 3.960 0.002 0.000 0.244 44 G HA3 -0.262 3.699 3.960 0.002 0.000 0.244 44 G C 0.456 175.347 174.900 -0.015 0.000 0.998 44 G CA 0.241 45.333 45.100 -0.012 0.000 0.621 44 G HN 1.326 nan 8.290 nan 0.000 0.519 45 S N 0.853 116.545 115.700 -0.012 0.000 2.572 45 S HA 0.595 5.066 4.470 0.002 0.000 0.279 45 S C 0.557 175.148 174.600 -0.015 0.000 1.341 45 S CA -0.493 57.699 58.200 -0.013 0.000 1.043 45 S CB 1.121 64.318 63.200 -0.006 0.000 0.887 45 S HN 0.720 nan 8.310 nan 0.000 0.516 46 L N 3.129 124.340 121.223 -0.021 0.000 2.349 46 L HA 0.524 4.865 4.340 0.002 0.000 0.275 46 L C 0.227 177.095 176.870 -0.003 0.000 1.115 46 L CA -0.567 54.258 54.840 -0.025 0.000 0.820 46 L CB 0.234 42.266 42.059 -0.046 0.000 1.135 46 L HN 0.743 nan 8.230 nan 0.000 0.445 47 I N -0.936 119.633 120.570 -0.002 0.000 3.042 47 I HA 0.456 4.627 4.170 0.002 0.000 0.310 47 I C -0.500 175.629 176.117 0.020 0.000 1.117 47 I CA -1.027 60.295 61.300 0.037 0.000 1.003 47 I CB 1.943 39.969 38.000 0.044 0.000 1.228 47 I HN 0.275 nan 8.210 nan 0.000 0.443 48 F N 2.843 122.732 119.950 -0.101 0.000 2.623 48 F HA 0.086 4.614 4.527 0.002 0.000 0.383 48 F C 0.297 175.989 175.800 -0.179 0.000 1.077 48 F CA 0.454 58.326 58.000 -0.213 0.000 1.268 48 F CB 0.210 39.062 39.000 -0.246 0.000 1.053 48 F HN 0.596 nan 8.300 nan 0.000 0.571 49 D N 8.927 128.864 120.400 -0.772 0.000 2.412 49 D HA 0.260 4.901 4.640 0.002 0.000 0.224 49 D C -1.842 174.096 176.300 -0.603 0.000 1.093 49 D CA -2.551 51.177 54.000 -0.452 0.000 0.850 49 D CB 1.288 41.956 40.800 -0.220 0.000 1.046 49 D HN 0.250 nan 8.370 nan 0.000 0.507 50 P HA -0.100 nan 4.420 nan 0.000 0.222 50 P C 1.383 178.697 177.300 0.022 0.000 1.153 50 P CA 0.229 63.306 63.100 -0.038 0.000 0.798 50 P CB 0.615 32.468 31.700 0.254 0.000 0.796 51 V N 0.971 120.846 119.914 -0.066 0.000 2.307 51 V HA -0.111 4.010 4.120 0.002 0.000 0.245 51 V C 2.931 179.019 176.094 -0.009 0.000 1.045 51 V CA 2.522 64.785 62.300 -0.062 0.000 1.024 51 V CB -1.821 29.844 31.823 -0.262 0.000 0.651 51 V HN 0.155 nan 8.190 nan 0.000 0.449 52 G N -0.548 108.251 108.800 -0.000 0.000 2.422 52 G HA2 -0.227 3.734 3.960 0.002 0.000 0.218 52 G HA3 -0.227 3.734 3.960 0.002 0.000 0.218 52 G C 1.695 176.346 174.900 -0.415 0.000 1.146 52 G CA 1.551 46.627 45.100 -0.040 0.000 0.769 52 G HN 0.472 nan 8.290 nan 0.000 0.547 53 T N 1.250 115.524 114.554 -0.467 0.000 2.737 53 T HA -0.114 4.237 4.350 0.002 0.000 0.265 53 T C 2.342 177.037 174.700 -0.008 0.000 1.038 53 T CA 1.097 62.948 62.100 -0.414 0.000 1.144 53 T CB -0.253 68.398 68.868 -0.362 0.000 0.866 53 T HN 0.188 nan 8.240 nan 0.000 0.434 54 N N 0.888 119.678 118.700 0.150 0.000 2.120 54 N HA -0.114 4.627 4.740 0.002 0.000 0.188 54 N C 2.059 177.648 175.510 0.132 0.000 1.024 54 N CA 1.142 54.311 53.050 0.198 0.000 0.852 54 N CB -0.294 38.298 38.487 0.174 0.000 1.003 54 N HN 0.334 nan 8.380 nan 0.000 0.424 55 Q N 0.033 119.876 119.800 0.072 0.000 2.119 55 Q HA -0.109 4.232 4.340 0.002 0.000 0.201 55 Q C 1.844 177.882 176.000 0.063 0.000 0.972 55 Q CA 1.183 57.027 55.803 0.069 0.000 0.847 55 Q CB -0.489 28.288 28.738 0.065 0.000 0.903 55 Q HN 0.442 nan 8.270 nan 0.000 0.433 56 Y N 0.007 120.241 120.300 -0.111 0.000 2.145 56 Y HA -0.166 4.385 4.550 0.002 0.000 0.286 56 Y C 1.727 177.581 175.900 -0.077 0.000 1.145 56 Y CA 1.873 59.909 58.100 -0.106 0.000 1.148 56 Y CB -0.123 38.206 38.460 -0.219 0.000 0.981 56 Y HN 0.148 nan 8.280 nan 0.000 0.507 57 I N 0.211 120.877 120.570 0.159 0.000 2.226 57 I HA -0.320 3.851 4.170 0.002 0.000 0.245 57 I C 2.562 178.611 176.117 -0.113 0.000 1.100 57 I CA 1.737 63.041 61.300 0.008 0.000 1.374 57 I CB -0.459 37.548 38.000 0.011 0.000 1.057 57 I HN 0.159 nan 8.210 nan 0.000 0.413 58 K N 0.980 121.442 120.400 0.104 0.000 2.032 58 K HA -0.237 4.084 4.320 0.002 0.000 0.209 58 K C 1.653 178.275 176.600 0.036 0.000 1.048 58 K CA 2.004 58.431 56.287 0.232 0.000 0.927 58 K CB -0.065 32.594 32.500 0.265 0.000 0.712 58 K HN 0.210 nan 8.250 nan 0.000 0.441 59 D N 0.647 121.017 120.400 -0.050 0.000 2.218 59 D HA -0.132 4.509 4.640 0.002 0.000 0.204 59 D C 1.783 177.975 176.300 -0.181 0.000 0.976 59 D CA 0.922 54.854 54.000 -0.114 0.000 0.853 59 D CB 0.086 40.787 40.800 -0.164 0.000 0.939 59 D HN 0.316 nan 8.370 nan 0.000 0.481 60 E N -0.074 119.972 120.200 -0.258 0.000 2.122 60 E HA 0.041 4.392 4.350 0.002 0.000 0.190 60 E C 2.377 178.857 176.600 -0.201 0.000 0.977 60 E CA 0.156 56.400 56.400 -0.260 0.000 0.820 60 E CB 0.186 29.706 29.700 -0.299 0.000 0.770 60 E HN 0.329 nan 8.360 nan 0.000 0.462 61 L N 0.372 121.446 121.223 -0.248 0.000 2.162 61 L HA -0.047 4.294 4.340 0.002 0.000 0.205 61 L C 2.481 179.360 176.870 0.015 0.000 1.086 61 L CA 0.295 54.991 54.840 -0.240 0.000 0.778 61 L CB -0.283 41.359 42.059 -0.695 0.000 0.928 61 L HN -0.055 nan 8.230 nan 0.000 0.446 62 V N 0.708 120.650 119.914 0.046 0.000 2.332 62 V HA -0.169 3.952 4.120 0.002 0.000 0.248 62 V C -0.289 175.813 176.094 0.014 0.000 1.055 62 V CA 1.961 64.331 62.300 0.117 0.000 1.038 62 V CB -1.494 30.404 31.823 0.125 0.000 0.651 62 V HN 0.340 nan 8.190 nan 0.000 0.450 63 P HA -0.076 nan 4.420 nan 0.000 0.230 63 P C 1.099 178.191 177.300 -0.348 0.000 1.158 63 P CA 1.103 64.110 63.100 -0.156 0.000 0.769 63 P CB -0.062 31.569 31.700 -0.115 0.000 0.807 64 K N -1.411 118.860 120.400 -0.216 0.000 2.410 64 K HA 0.073 4.394 4.320 0.002 0.000 0.200 64 K C -0.262 176.232 176.600 -0.176 0.000 1.023 64 K CA -0.051 56.116 56.287 -0.200 0.000 1.149 64 K CB -0.175 32.376 32.500 0.085 0.000 0.859 64 K HN 0.178 nan 8.250 nan 0.000 0.514 65 H N -2.610 116.519 119.070 0.098 0.000 3.022 65 H HA -0.145 4.412 4.556 0.002 0.000 0.258 65 H C -0.959 174.351 175.328 -0.030 0.000 1.212 65 H CA 0.687 56.745 56.048 0.017 0.000 1.126 65 H CB -2.280 27.446 29.762 -0.059 0.000 1.267 65 H HN 0.262 nan 8.280 nan 0.000 0.345 66 W N 2.273 123.618 121.300 0.075 0.000 2.316 66 W HA 0.385 5.047 4.660 0.002 0.000 0.311 66 W C 0.823 177.444 176.519 0.170 0.000 1.217 66 W CA -0.261 57.148 57.345 0.106 0.000 1.199 66 W CB 0.756 30.235 29.460 0.031 0.000 1.202 66 W HN -0.110 nan 8.180 nan 0.000 0.528 67 K N 2.814 123.416 120.400 0.338 0.000 2.174 67 K HA 0.125 4.446 4.320 0.002 0.000 0.275 67 K C 0.018 176.801 176.600 0.305 0.000 1.015 67 K CA -0.640 55.797 56.287 0.250 0.000 0.933 67 K CB 0.895 33.473 32.500 0.129 0.000 1.025 67 K HN 0.463 nan 8.250 nan 0.000 0.463 68 N N 2.197 121.005 118.700 0.180 0.000 2.443 68 N HA 0.049 4.790 4.740 0.002 0.000 0.295 68 N C -0.863 174.569 175.510 -0.130 0.000 1.076 68 N CA -0.113 52.905 53.050 -0.053 0.000 0.919 68 N CB 0.563 39.035 38.487 -0.024 0.000 1.176 68 N HN 0.648 nan 8.380 nan 0.000 0.487 69 N N 1.697 120.242 118.700 -0.259 0.000 2.696 69 N HA -0.185 4.557 4.740 0.002 0.000 0.256 69 N C -0.593 174.865 175.510 -0.086 0.000 1.031 69 N CA 0.036 52.986 53.050 -0.167 0.000 0.730 69 N CB -0.899 37.502 38.487 -0.143 0.000 0.894 69 N HN 0.552 nan 8.380 nan 0.000 0.544 70 I N 1.682 122.213 120.570 -0.064 0.000 2.587 70 I HA 0.085 4.257 4.170 0.002 0.000 0.284 70 I C -1.401 174.680 176.117 -0.060 0.000 1.134 70 I CA -1.326 59.950 61.300 -0.040 0.000 1.410 70 I CB 0.208 38.196 38.000 -0.020 0.000 1.392 70 I HN 0.014 nan 8.210 nan 0.000 0.545 71 P HA 0.129 nan 4.420 nan 0.000 0.269 71 P C -0.483 176.764 177.300 -0.088 0.000 1.209 71 P CA 0.058 63.123 63.100 -0.058 0.000 0.776 71 P CB 0.973 32.648 31.700 -0.041 0.000 0.876 72 I N 3.958 124.475 120.570 -0.089 0.000 2.396 72 I HA 0.207 4.378 4.170 0.002 0.000 0.292 72 I C -1.813 174.260 176.117 -0.072 0.000 0.999 72 I CA -2.474 58.744 61.300 -0.136 0.000 1.310 72 I CB 0.752 38.695 38.000 -0.095 0.000 1.404 72 I HN 0.180 nan 8.210 nan 0.000 0.496 73 P HA 0.035 nan 4.420 nan 0.000 0.266 73 P C -0.001 177.296 177.300 -0.005 0.000 1.195 73 P CA -0.119 62.970 63.100 -0.018 0.000 0.768 73 P CB 0.521 32.227 31.700 0.010 0.000 0.838 74 K N 2.373 122.763 120.400 -0.015 0.000 2.173 74 K HA -0.233 4.089 4.320 0.002 0.000 0.207 74 K C 1.832 178.422 176.600 -0.017 0.000 1.046 74 K CA 1.697 57.978 56.287 -0.009 0.000 0.929 74 K CB -0.353 32.144 32.500 -0.006 0.000 0.720 74 K HN 0.497 nan 8.250 nan 0.000 0.453 75 R N -0.422 120.037 120.500 -0.068 0.000 2.285 75 R HA -0.044 4.297 4.340 0.002 0.000 0.213 75 R C 0.551 176.696 176.300 -0.258 0.000 1.068 75 R CA 1.137 57.145 56.100 -0.153 0.000 1.004 75 R CB -0.104 30.032 30.300 -0.273 0.000 0.873 75 R HN 0.104 nan 8.270 nan 0.000 0.467 76 F N 1.769 121.627 119.950 -0.153 0.000 2.764 76 F HA 0.164 4.692 4.527 0.002 0.000 0.310 76 F C 0.656 176.078 175.800 -0.629 0.000 1.124 76 F CA -1.391 56.311 58.000 -0.496 0.000 1.252 76 F CB 0.742 39.640 39.000 -0.170 0.000 1.010 76 F HN 0.061 nan 8.300 nan 0.000 0.518 77 D N 0.262 120.545 120.400 -0.195 0.000 2.265 77 D HA -0.285 4.356 4.640 0.002 0.000 0.208 77 D C 1.708 177.948 176.300 -0.100 0.000 0.977 77 D CA 1.267 55.212 54.000 -0.093 0.000 0.871 77 D CB -1.144 39.665 40.800 0.014 0.000 0.925 77 D HN 0.417 nan 8.370 nan 0.000 0.485 78 F N -0.552 119.482 119.950 0.139 0.000 2.699 78 F HA 0.246 4.774 4.527 0.002 0.000 0.298 78 F C 1.812 177.681 175.800 0.115 0.000 1.154 78 F CA 0.032 58.095 58.000 0.106 0.000 1.457 78 F CB -0.616 38.438 39.000 0.090 0.000 1.106 78 F HN -0.082 nan 8.300 nan 0.000 0.585 79 L N 0.289 121.317 121.223 -0.324 0.000 2.529 79 L HA 0.493 4.834 4.340 0.002 0.000 0.223 79 L C 1.053 177.931 176.870 0.012 0.000 1.113 79 L CA 0.427 55.212 54.840 -0.093 0.000 0.861 79 L CB -0.310 41.657 42.059 -0.152 0.000 1.012 79 L HN 0.482 nan 8.230 nan 0.000 0.461 80 G N -0.801 108.005 108.800 0.011 0.000 2.369 80 G HA2 -0.031 3.930 3.960 0.002 0.000 0.307 80 G HA3 -0.031 3.930 3.960 0.002 0.000 0.307 80 G C 0.191 175.107 174.900 0.027 0.000 1.327 80 G CA 0.010 45.138 45.100 0.046 0.000 0.963 80 G HN -0.056 nan 8.290 nan 0.000 0.590 81 T N -2.962 111.604 114.554 0.021 0.000 3.034 81 T HA 0.463 4.814 4.350 0.002 0.000 0.248 81 T C 0.433 175.122 174.700 -0.019 0.000 1.040 81 T CA 1.748 63.847 62.100 -0.001 0.000 1.107 81 T CB -0.075 68.792 68.868 -0.002 0.000 0.932 81 T HN 1.224 nan 8.240 nan 0.000 0.474 82 D N 0.628 121.018 120.400 -0.018 0.000 2.653 82 D HA 0.504 5.145 4.640 0.002 0.000 0.258 82 D C -1.063 175.217 176.300 -0.033 0.000 1.252 82 D CA -1.073 52.902 54.000 -0.042 0.000 0.777 82 D CB 0.871 41.634 40.800 -0.062 0.000 1.339 82 D HN 0.504 nan 8.370 nan 0.000 0.422 83 I N -1.969 118.572 120.570 -0.048 0.000 2.493 83 I HA 0.551 4.722 4.170 0.002 0.000 0.298 83 I C -0.177 175.876 176.117 -0.107 0.000 0.998 83 I CA -0.779 60.507 61.300 -0.022 0.000 1.137 83 I CB 1.873 39.894 38.000 0.035 0.000 1.310 83 I HN 0.138 nan 8.210 nan 0.000 0.445 84 D N 3.797 124.107 120.400 -0.151 0.000 2.106 84 D HA -0.045 4.596 4.640 0.002 0.000 0.191 84 D C -0.155 175.726 176.300 -0.698 0.000 0.997 84 D CA 2.362 56.112 54.000 -0.417 0.000 0.834 84 D CB -0.086 40.536 40.800 -0.297 0.000 0.956 84 D HN 0.474 nan 8.370 nan 0.000 0.448 85 F N -2.022 117.970 119.950 0.069 0.000 2.662 85 F HA 0.613 5.141 4.527 0.002 0.000 0.312 85 F C 0.458 176.419 175.800 0.267 0.000 1.113 85 F CA -0.965 57.133 58.000 0.163 0.000 0.951 85 F CB 2.473 41.559 39.000 0.143 0.000 1.344 85 F HN -0.127 nan 8.300 nan 0.000 0.462 86 G N 1.192 110.355 108.800 0.604 0.000 2.732 86 G HA2 0.578 4.539 3.960 0.002 0.000 0.296 86 G HA3 0.578 4.539 3.960 0.002 0.000 0.296 86 G C -2.407 172.626 174.900 0.221 0.000 1.448 86 G CA -0.867 44.496 45.100 0.438 0.000 0.911 86 G HN 0.653 nan 8.290 nan 0.000 0.528 87 K N 1.122 121.448 120.400 -0.123 0.000 2.565 87 K HA 0.561 4.883 4.320 0.002 0.000 0.251 87 K C 0.918 177.333 176.600 -0.309 0.000 0.956 87 K CA -0.681 55.303 56.287 -0.505 0.000 0.809 87 K CB 1.490 33.062 32.500 -1.547 0.000 1.267 87 K HN 0.806 nan 8.250 nan 0.000 0.438 88 R N 0.683 121.068 120.500 -0.191 0.000 3.883 88 R HA -0.258 4.083 4.340 0.002 0.000 0.407 88 R C 0.086 176.367 176.300 -0.033 0.000 0.242 88 R CA 2.255 58.294 56.100 -0.101 0.000 1.306 88 R CB -1.372 28.863 30.300 -0.107 0.000 0.973 88 R HN 0.951 nan 8.270 nan 0.000 0.574 89 D N 0.891 121.292 120.400 0.003 0.000 2.342 89 D HA 0.094 4.735 4.640 0.002 0.000 0.221 89 D C -0.359 176.007 176.300 0.109 0.000 1.101 89 D CA 0.314 54.348 54.000 0.058 0.000 0.837 89 D CB 0.389 41.229 40.800 0.066 0.000 0.938 89 D HN 0.239 nan 8.370 nan 0.000 0.508 90 T N 1.246 115.874 114.554 0.123 0.000 2.807 90 T HA 0.446 4.797 4.350 0.002 0.000 0.279 90 T C -0.318 174.571 174.700 0.315 0.000 0.993 90 T CA -0.807 61.434 62.100 0.236 0.000 0.970 90 T CB 2.055 71.118 68.868 0.324 0.000 0.950 90 T HN 0.187 nan 8.240 nan 0.000 0.441 91 L N 3.626 125.022 121.223 0.287 0.000 2.331 91 L HA 0.908 5.249 4.340 0.002 0.000 0.275 91 L C -1.432 175.607 176.870 0.282 0.000 1.022 91 L CA -0.743 54.266 54.840 0.281 0.000 0.812 91 L CB 1.183 43.372 42.059 0.218 0.000 1.257 91 L HN 0.381 nan 8.230 nan 0.000 0.435 92 V N 3.300 123.381 119.914 0.279 0.000 2.709 92 V HA 0.538 4.660 4.120 0.002 0.000 0.308 92 V C -0.866 175.333 176.094 0.175 0.000 1.062 92 V CA -0.671 61.748 62.300 0.198 0.000 0.901 92 V CB 1.975 33.872 31.823 0.123 0.000 1.003 92 V HN 0.736 nan 8.190 nan 0.000 0.425 93 E N 2.790 123.043 120.200 0.090 0.000 2.234 93 E HA 0.516 4.868 4.350 0.002 0.000 0.266 93 E C -1.306 175.267 176.600 -0.045 0.000 0.877 93 E CA -0.538 55.871 56.400 0.015 0.000 0.758 93 E CB 2.625 32.312 29.700 -0.022 0.000 1.170 93 E HN 0.374 nan 8.360 nan 0.000 0.415 94 V N 3.316 123.166 119.914 -0.107 0.000 2.350 94 V HA 0.207 4.328 4.120 0.002 0.000 0.276 94 V C -0.208 175.585 176.094 -0.501 0.000 1.028 94 V CA -0.581 61.541 62.300 -0.297 0.000 0.860 94 V CB 1.326 33.031 31.823 -0.198 0.000 0.990 94 V HN 0.453 nan 8.190 nan 0.000 0.453 95 Q N 4.193 123.630 119.800 -0.605 0.000 2.464 95 Q HA 0.508 4.849 4.340 0.002 0.000 0.256 95 Q C -0.889 174.883 176.000 -0.380 0.000 1.020 95 Q CA -0.220 55.321 55.803 -0.437 0.000 0.716 95 Q CB 0.901 29.521 28.738 -0.197 0.000 1.230 95 Q HN 0.595 nan 8.270 nan 0.000 0.494 96 F N -0.088 119.874 119.950 0.019 0.000 2.688 96 F HA 0.390 4.918 4.527 0.002 0.000 0.310 96 F C 1.044 176.885 175.800 0.069 0.000 1.098 96 F CA -0.343 57.693 58.000 0.061 0.000 1.228 96 F CB 0.321 39.405 39.000 0.139 0.000 1.042 96 F HN 0.386 nan 8.300 nan 0.000 0.557 97 S N 0.620 116.398 115.700 0.131 0.000 2.546 97 S HA 0.218 4.689 4.470 0.002 0.000 0.265 97 S C 0.380 175.134 174.600 0.257 0.000 1.190 97 S CA -0.563 57.730 58.200 0.155 0.000 1.014 97 S CB 0.011 63.196 63.200 -0.024 0.000 1.087 97 S HN 0.504 nan 8.310 nan 0.000 0.525 98 N N -0.358 118.525 118.700 0.306 0.000 2.482 98 N HA 0.094 4.836 4.740 0.002 0.000 0.260 98 N C 0.973 176.537 175.510 0.089 0.000 1.236 98 N CA 0.051 53.200 53.050 0.164 0.000 0.938 98 N CB 0.147 38.638 38.487 0.006 0.000 1.128 98 N HN 0.784 nan 8.380 nan 0.000 0.448 99 Y N -1.297 119.075 120.300 0.119 0.000 2.241 99 Y HA -0.030 4.521 4.550 0.002 0.000 0.286 99 Y C -0.966 174.942 175.900 0.014 0.000 1.166 99 Y CA 0.559 58.694 58.100 0.058 0.000 1.203 99 Y CB -2.210 36.259 38.460 0.016 0.000 0.977 99 Y HN 0.502 nan 8.280 nan 0.000 0.529 100 P HA -0.176 nan 4.420 nan 0.000 0.225 100 P C 1.133 178.312 177.300 -0.202 0.000 1.148 100 P CA 1.152 64.068 63.100 -0.307 0.000 0.779 100 P CB -0.367 31.052 31.700 -0.469 0.000 0.780 101 F N 0.214 120.086 119.950 -0.130 0.000 2.269 101 F HA -0.132 4.396 4.527 0.002 0.000 0.301 101 F C 2.484 178.227 175.800 -0.095 0.000 1.082 101 F CA 0.805 58.746 58.000 -0.098 0.000 1.360 101 F CB -1.000 37.954 39.000 -0.077 0.000 1.041 101 F HN -0.134 nan 8.300 nan 0.000 0.512 102 L N 0.059 121.336 121.223 0.091 0.000 1.989 102 L HA -0.229 4.112 4.340 0.002 0.000 0.211 102 L C 2.043 178.867 176.870 -0.077 0.000 1.071 102 L CA 2.068 56.907 54.840 -0.003 0.000 0.749 102 L CB -0.937 41.110 42.059 -0.020 0.000 0.890 102 L HN 0.189 nan 8.230 nan 0.000 0.431 103 L N -0.035 121.138 121.223 -0.083 0.000 2.156 103 L HA -0.183 4.158 4.340 0.002 0.000 0.208 103 L C 2.502 179.291 176.870 -0.134 0.000 1.095 103 L CA 1.067 55.828 54.840 -0.131 0.000 0.770 103 L CB -0.722 41.275 42.059 -0.104 0.000 0.914 103 L HN 0.472 nan 8.230 nan 0.000 0.439 104 N N 1.063 119.703 118.700 -0.101 0.000 2.084 104 N HA -0.225 4.516 4.740 0.002 0.000 0.190 104 N C 1.391 176.845 175.510 -0.093 0.000 1.030 104 N CA 1.827 54.823 53.050 -0.090 0.000 0.849 104 N CB -0.180 38.263 38.487 -0.073 0.000 1.012 104 N HN 0.460 nan 8.380 nan 0.000 0.423 105 N N -0.793 117.878 118.700 -0.048 0.000 2.188 105 N HA -0.074 4.667 4.740 0.002 0.000 0.184 105 N C 1.385 176.778 175.510 -0.195 0.000 1.018 105 N CA 1.415 54.411 53.050 -0.089 0.000 0.858 105 N CB -0.040 38.423 38.487 -0.041 0.000 0.989 105 N HN 0.270 nan 8.380 nan 0.000 0.426 106 T N 0.678 115.091 114.554 -0.235 0.000 2.737 106 T HA -0.068 4.283 4.350 0.002 0.000 0.265 106 T C 2.189 176.672 174.700 -0.361 0.000 1.038 106 T CA 0.791 62.673 62.100 -0.364 0.000 1.144 106 T CB -0.238 68.339 68.868 -0.486 0.000 0.866 106 T HN -0.017 nan 8.240 nan 0.000 0.434 107 V N 2.788 122.528 119.914 -0.290 0.000 2.358 107 V HA -0.190 3.931 4.120 0.002 0.000 0.246 107 V C 2.689 178.587 176.094 -0.328 0.000 1.047 107 V CA 1.977 64.130 62.300 -0.244 0.000 1.035 107 V CB -0.715 31.009 31.823 -0.165 0.000 0.658 107 V HN 0.540 nan 8.190 nan 0.000 0.452 108 R N 0.203 120.450 120.500 -0.421 0.000 2.115 108 R HA -0.094 4.248 4.340 0.002 0.000 0.230 108 R C 2.185 177.741 176.300 -1.239 0.000 1.111 108 R CA 1.788 57.417 56.100 -0.785 0.000 0.976 108 R CB -0.781 29.089 30.300 -0.717 0.000 0.870 108 R HN 0.400 nan 8.270 nan 0.000 0.445 109 S N 1.062 116.322 115.700 -0.733 0.000 2.399 109 S HA -0.152 4.320 4.470 0.002 0.000 0.231 109 S C 1.662 176.120 174.600 -0.237 0.000 1.022 109 S CA 1.548 59.489 58.200 -0.432 0.000 0.983 109 S CB -0.130 62.966 63.200 -0.174 0.000 0.803 109 S HN 0.476 nan 8.310 nan 0.000 0.480 110 E N 1.763 121.823 120.200 -0.233 0.000 2.047 110 E HA -0.060 4.292 4.350 0.002 0.000 0.191 110 E C 1.833 178.418 176.600 -0.025 0.000 0.987 110 E CA 1.093 57.461 56.400 -0.053 0.000 0.799 110 E CB -0.437 29.246 29.700 -0.029 0.000 0.752 110 E HN 0.454 nan 8.360 nan 0.000 0.449 111 L N -0.275 120.832 121.223 -0.195 0.000 2.093 111 L HA -0.118 4.223 4.340 0.002 0.000 0.208 111 L C 2.201 178.984 176.870 -0.145 0.000 1.085 111 L CA 0.710 55.453 54.840 -0.163 0.000 0.755 111 L CB -0.458 41.425 42.059 -0.293 0.000 0.904 111 L HN 0.172 nan 8.230 nan 0.000 0.435 112 F N -0.848 118.912 119.950 -0.316 0.000 2.134 112 F HA -0.242 4.286 4.527 0.002 0.000 0.299 112 F C 2.686 178.489 175.800 0.005 0.000 1.097 112 F CA 1.320 59.172 58.000 -0.247 0.000 1.264 112 F CB -1.355 37.547 39.000 -0.163 0.000 1.001 112 F HN 0.217 nan 8.300 nan 0.000 0.479 113 H N 0.832 119.995 119.070 0.155 0.000 2.357 113 H HA -0.098 4.459 4.556 0.002 0.000 0.301 113 H C 2.038 177.439 175.328 0.123 0.000 1.082 113 H CA 1.577 57.703 56.048 0.129 0.000 1.342 113 H CB 0.118 29.946 29.762 0.109 0.000 1.389 113 H HN 0.219 nan 8.280 nan 0.000 0.511 114 K N 0.315 120.815 120.400 0.166 0.000 2.147 114 K HA -0.077 4.244 4.320 0.002 0.000 0.205 114 K C 2.139 178.806 176.600 0.112 0.000 1.049 114 K CA 1.463 57.819 56.287 0.115 0.000 0.936 114 K CB 0.058 32.652 32.500 0.156 0.000 0.722 114 K HN 0.295 nan 8.250 nan 0.000 0.446 115 S N 0.368 116.187 115.700 0.198 0.000 2.575 115 S HA -0.005 4.467 4.470 0.002 0.000 0.215 115 S C 0.304 174.997 174.600 0.154 0.000 0.966 115 S CA -0.135 58.207 58.200 0.237 0.000 0.911 115 S CB -0.359 63.139 63.200 0.497 0.000 0.780 115 S HN 0.385 nan 8.310 nan 0.000 0.514 119 I N -0.288 120.274 120.570 -0.013 0.000 3.098 119 I HA 0.035 4.206 4.170 0.002 0.000 0.241 119 I C 0.392 176.503 176.117 -0.009 0.000 1.081 119 I CA 0.349 61.643 61.300 -0.010 0.000 1.487 119 I CB 0.429 38.452 38.000 0.038 0.000 1.366 119 I HN 0.213 nan 8.210 nan 0.000 0.463 120 D N 0.979 121.373 120.400 -0.009 0.000 2.502 120 D HA 0.202 4.843 4.640 0.002 0.000 0.301 120 D C -0.469 175.814 176.300 -0.028 0.000 1.202 120 D CA -0.190 53.796 54.000 -0.023 0.000 0.878 120 D CB -0.022 40.752 40.800 -0.044 0.000 1.062 120 D HN 0.230 nan 8.370 nan 0.000 0.499 121 E N -0.038 120.149 120.200 -0.021 0.000 2.971 121 E HA -0.262 4.089 4.350 0.002 0.000 0.278 121 E C -0.320 176.271 176.600 -0.014 0.000 1.009 121 E CA 0.922 57.311 56.400 -0.019 0.000 0.862 121 E CB -0.714 28.972 29.700 -0.024 0.000 1.436 121 E HN 0.609 nan 8.360 nan 0.000 0.434 122 E N -1.326 118.869 120.200 -0.009 0.000 2.366 122 E HA 0.534 4.885 4.350 0.002 0.000 0.278 122 E C 0.294 176.902 176.600 0.013 0.000 0.923 122 E CA -0.257 56.143 56.400 0.001 0.000 0.761 122 E CB 1.389 31.088 29.700 -0.002 0.000 1.231 122 E HN 0.124 nan 8.360 nan 0.000 0.443 126 V N 0.444 120.467 119.914 0.181 0.000 3.167 126 V HA 0.784 4.905 4.120 0.002 0.000 0.293 126 V C -2.137 174.049 176.094 0.153 0.000 1.379 126 V CA -0.362 62.018 62.300 0.134 0.000 1.019 126 V CB 2.099 33.998 31.823 0.126 0.000 1.115 126 V HN 0.160 nan 8.190 nan 0.000 0.442 127 A N 6.006 128.901 122.820 0.125 0.000 2.365 127 A HA 0.937 5.258 4.320 0.002 0.000 0.318 127 A C -1.022 176.639 177.584 0.128 0.000 1.091 127 A CA -0.675 51.442 52.037 0.133 0.000 0.763 127 A CB 1.378 20.432 19.000 0.090 0.000 1.248 127 A HN 0.901 nan 8.150 nan 0.000 0.442 128 I N 2.302 122.959 120.570 0.146 0.000 2.433 128 I HA 0.413 4.584 4.170 0.002 0.000 0.292 128 I C -0.839 175.340 176.117 0.104 0.000 1.001 128 I CA -0.296 61.089 61.300 0.142 0.000 1.119 128 I CB 1.693 39.806 38.000 0.188 0.000 1.289 128 I HN 0.484 nan 8.210 nan 0.000 0.438 129 I N 7.145 127.772 120.570 0.095 0.000 2.410 129 I HA 0.414 4.585 4.170 0.002 0.000 0.286 129 I C -0.465 175.697 176.117 0.074 0.000 1.009 129 I CA -0.476 60.856 61.300 0.054 0.000 1.111 129 I CB 1.786 39.801 38.000 0.026 0.000 1.262 129 I HN 0.378 nan 8.210 nan 0.000 0.443 130 I N 6.123 126.705 120.570 0.019 0.000 2.331 130 I HA 0.371 4.542 4.170 0.002 0.000 0.292 130 I C 0.402 176.513 176.117 -0.010 0.000 0.998 130 I CA -0.026 61.294 61.300 0.033 0.000 1.267 130 I CB 1.684 39.687 38.000 0.005 0.000 1.386 130 I HN 0.602 nan 8.210 nan 0.000 0.476 131 T N 2.537 117.179 114.554 0.147 0.000 2.865 131 T HA 0.571 4.923 4.350 0.002 0.000 0.294 131 T C -0.808 174.088 174.700 0.328 0.000 1.119 131 T CA -1.145 61.104 62.100 0.248 0.000 1.007 131 T CB 2.002 71.027 68.868 0.262 0.000 1.225 131 T HN 0.587 nan 8.240 nan 0.000 0.515 132 K N 0.395 120.966 120.400 0.284 0.000 2.123 132 K HA 0.703 5.025 4.320 0.002 0.000 0.259 132 K C 0.474 177.192 176.600 0.196 0.000 0.960 132 K CA -0.994 55.316 56.287 0.039 0.000 0.872 132 K CB 1.326 33.400 32.500 -0.710 0.000 1.079 132 K HN 0.829 nan 8.250 nan 0.000 0.440 133 G N 1.456 110.400 108.800 0.240 0.000 2.527 133 G HA2 -0.006 3.955 3.960 0.002 0.000 0.248 133 G HA3 -0.006 3.955 3.960 0.002 0.000 0.248 133 G C -0.163 174.815 174.900 0.130 0.000 1.231 133 G CA -0.409 44.820 45.100 0.215 0.000 0.838 133 G HN 0.780 nan 8.290 nan 0.000 0.570 137 P HA 0.543 nan 4.420 nan 0.000 0.269 137 P C -0.900 176.447 177.300 0.078 0.000 1.209 137 P CA 0.101 63.217 63.100 0.027 0.000 0.776 137 P CB 1.620 33.342 31.700 0.037 0.000 0.876 138 A N 1.751 124.596 122.820 0.041 0.000 2.564 138 A HA 0.558 4.879 4.320 0.002 0.000 0.291 138 A C -0.329 177.292 177.584 0.062 0.000 1.102 138 A CA -0.510 51.575 52.037 0.080 0.000 0.660 138 A CB 0.369 19.414 19.000 0.075 0.000 1.283 138 A HN 0.563 nan 8.150 nan 0.000 0.430 139 S N 1.433 117.182 115.700 0.081 0.000 2.558 139 S HA 0.171 4.642 4.470 0.002 0.000 0.288 139 S C 0.131 174.786 174.600 0.091 0.000 1.318 139 S CA -0.296 57.948 58.200 0.073 0.000 1.056 139 S CB -0.180 63.070 63.200 0.083 0.000 0.853 139 S HN 0.599 nan 8.310 nan 0.000 0.505 140 N N 1.753 120.502 118.700 0.082 0.000 2.412 140 N HA 0.079 4.820 4.740 0.002 0.000 0.254 140 N C 0.681 176.287 175.510 0.160 0.000 1.232 140 N CA 0.750 53.862 53.050 0.104 0.000 0.880 140 N CB 0.302 38.842 38.487 0.089 0.000 1.076 140 N HN 0.795 nan 8.380 nan 0.000 0.458 141 S N -1.578 114.251 115.700 0.215 0.000 2.929 141 S HA -0.197 4.275 4.470 0.002 0.000 0.271 141 S C 0.176 174.996 174.600 0.368 0.000 1.295 141 S CA 1.077 59.488 58.200 0.352 0.000 1.277 141 S CB -1.711 61.712 63.200 0.372 0.000 1.557 141 S HN 0.840 nan 8.310 nan 0.000 0.666 142 S N 1.548 117.413 115.700 0.275 0.000 2.549 142 S HA 0.513 4.984 4.470 0.002 0.000 0.283 142 S C 0.194 174.996 174.600 0.337 0.000 1.320 142 S CA -0.790 57.574 58.200 0.273 0.000 1.058 142 S CB 0.967 64.299 63.200 0.221 0.000 0.882 142 S HN 0.532 nan 8.310 nan 0.000 0.498 143 L N 3.241 124.648 121.223 0.307 0.000 2.506 143 L HA 0.304 4.645 4.340 0.002 0.000 0.281 143 L C -0.463 176.591 176.870 0.306 0.000 1.228 143 L CA 0.453 55.447 54.840 0.257 0.000 0.850 143 L CB -0.446 41.726 42.059 0.188 0.000 1.110 143 L HN 0.767 nan 8.230 nan 0.000 0.496 144 Y N 2.407 122.803 120.300 0.161 0.000 2.581 144 Y HA 0.330 4.881 4.550 0.002 0.000 0.345 144 Y C 0.342 176.362 175.900 0.201 0.000 1.036 144 Y CA -1.233 56.968 58.100 0.168 0.000 1.042 144 Y CB 0.095 38.650 38.460 0.158 0.000 1.289 144 Y HN 0.630 nan 8.280 nan 0.000 0.471 145 Y N 1.600 122.036 120.300 0.228 0.000 2.114 145 Y HA -0.200 4.351 4.550 0.002 0.000 0.282 145 Y C 1.692 177.645 175.900 0.088 0.000 1.165 145 Y CA 2.658 60.840 58.100 0.138 0.000 1.148 145 Y CB -0.031 38.529 38.460 0.167 0.000 0.972 145 Y HN 0.857 nan 8.280 nan 0.000 0.504 146 E N 0.028 120.303 120.200 0.125 0.000 2.153 146 E HA -0.241 4.110 4.350 0.002 0.000 0.194 146 E C 2.262 178.744 176.600 -0.197 0.000 0.988 146 E CA 1.430 57.796 56.400 -0.057 0.000 0.811 146 E CB -0.333 29.480 29.700 0.188 0.000 0.746 146 E HN 0.693 nan 8.360 nan 0.000 0.466 147 Q N 0.299 119.836 119.800 -0.438 0.000 2.046 147 Q HA -0.154 4.187 4.340 0.002 0.000 0.200 147 Q C 2.115 177.927 176.000 -0.314 0.000 0.975 147 Q CA 1.579 57.058 55.803 -0.539 0.000 0.836 147 Q CB -0.187 27.861 28.738 -1.149 0.000 0.896 147 Q HN 0.297 nan 8.270 nan 0.000 0.428 148 A N 0.602 123.258 122.820 -0.274 0.000 1.902 148 A HA -0.239 4.082 4.320 0.002 0.000 0.217 148 A C 1.997 179.476 177.584 -0.176 0.000 1.181 148 A CA 1.606 53.538 52.037 -0.175 0.000 0.623 148 A CB -0.613 18.335 19.000 -0.086 0.000 0.818 148 A HN 0.553 nan 8.150 nan 0.000 0.443 149 Q N -0.402 119.250 119.800 -0.247 0.000 2.061 149 Q HA -0.212 4.129 4.340 0.002 0.000 0.204 149 Q C 1.989 177.951 176.000 -0.063 0.000 0.984 149 Q CA 1.900 57.602 55.803 -0.167 0.000 0.846 149 Q CB -0.285 28.247 28.738 -0.345 0.000 0.902 149 Q HN 0.828 nan 8.270 nan 0.000 0.421 150 N N -0.197 118.440 118.700 -0.105 0.000 2.120 150 N HA -0.185 4.556 4.740 0.002 0.000 0.188 150 N C 1.840 177.326 175.510 -0.040 0.000 1.024 150 N CA 0.925 53.941 53.050 -0.056 0.000 0.852 150 N CB 0.037 38.482 38.487 -0.069 0.000 1.003 150 N HN 0.259 nan 8.380 nan 0.000 0.424 151 Q N 0.617 120.370 119.800 -0.079 0.000 2.046 151 Q HA -0.042 4.299 4.340 0.002 0.000 0.200 151 Q C 2.127 178.091 176.000 -0.060 0.000 0.975 151 Q CA 0.887 56.650 55.803 -0.066 0.000 0.836 151 Q CB -0.058 28.624 28.738 -0.093 0.000 0.896 151 Q HN 0.424 nan 8.270 nan 0.000 0.428 152 L N 0.638 121.779 121.223 -0.137 0.000 2.141 152 L HA -0.169 4.172 4.340 0.002 0.000 0.209 152 L C 1.886 178.751 176.870 -0.008 0.000 1.094 152 L CA 0.913 55.612 54.840 -0.235 0.000 0.763 152 L CB -0.521 41.077 42.059 -0.768 0.000 0.908 152 L HN 0.330 nan 8.230 nan 0.000 0.437 153 N N -0.773 118.000 118.700 0.121 0.000 2.120 153 N HA -0.202 4.539 4.740 0.002 0.000 0.188 153 N C 2.071 177.654 175.510 0.121 0.000 1.024 153 N CA 1.348 54.522 53.050 0.207 0.000 0.852 153 N CB -0.010 38.554 38.487 0.128 0.000 1.003 153 N HN 0.138 nan 8.380 nan 0.000 0.424 154 S N 0.574 116.336 115.700 0.104 0.000 2.368 154 S HA -0.033 4.439 4.470 0.002 0.000 0.224 154 S C 1.878 176.617 174.600 0.230 0.000 1.029 154 S CA 0.723 59.018 58.200 0.159 0.000 0.988 154 S CB -0.129 63.157 63.200 0.143 0.000 0.838 154 S HN 0.105 nan 8.310 nan 0.000 0.462 155 L N 1.677 123.014 121.223 0.191 0.000 2.042 155 L HA -0.007 4.334 4.340 0.002 0.000 0.210 155 L C 2.714 179.693 176.870 0.182 0.000 1.076 155 L CA 1.809 56.798 54.840 0.248 0.000 0.749 155 L CB -1.062 41.198 42.059 0.334 0.000 0.893 155 L HN 0.372 nan 8.230 nan 0.000 0.432 156 A N -0.827 122.050 122.820 0.095 0.000 1.902 156 A HA -0.264 4.057 4.320 0.002 0.000 0.217 156 A C 2.334 179.870 177.584 -0.079 0.000 1.181 156 A CA 1.699 53.678 52.037 -0.097 0.000 0.623 156 A CB -0.635 18.363 19.000 -0.003 0.000 0.818 156 A HN 0.522 nan 8.150 nan 0.000 0.443 157 E N -1.465 118.695 120.200 -0.068 0.000 2.118 157 E HA -0.227 4.124 4.350 0.002 0.000 0.195 157 E C 0.808 177.211 176.600 -0.328 0.000 0.992 157 E CA 1.381 57.641 56.400 -0.234 0.000 0.804 157 E CB -0.223 29.264 29.700 -0.356 0.000 0.741 157 E HN 0.733 nan 8.360 nan 0.000 0.458 158 Y N 0.709 121.002 120.300 -0.012 0.000 2.571 158 Y HA 0.217 4.768 4.550 0.002 0.000 0.275 158 Y C 0.037 175.929 175.900 -0.014 0.000 1.179 158 Y CA -0.127 57.969 58.100 -0.007 0.000 1.242 158 Y CB 0.236 38.699 38.460 0.006 0.000 1.126 158 Y HN 0.011 nan 8.280 nan 0.000 0.524 159 N N -0.901 117.824 118.700 0.042 0.000 2.721 159 N HA -0.191 4.550 4.740 0.002 0.000 0.249 159 N C 0.949 176.480 175.510 0.036 0.000 1.072 159 N CA 0.911 53.957 53.050 -0.007 0.000 0.710 159 N CB -1.444 37.046 38.487 0.004 0.000 0.993 159 N HN 0.250 nan 8.380 nan 0.000 0.547 160 V N -1.069 118.899 119.914 0.091 0.000 2.453 160 V HA -0.036 4.085 4.120 0.002 0.000 0.247 160 V C 0.838 177.063 176.094 0.219 0.000 1.048 160 V CA 1.893 64.288 62.300 0.159 0.000 1.049 160 V CB -0.475 31.474 31.823 0.210 0.000 0.672 160 V HN 0.454 nan 8.190 nan 0.000 0.457 161 F N -1.846 118.099 119.950 -0.008 0.000 2.588 161 F HA 0.669 5.198 4.527 0.002 0.000 0.310 161 F C 0.011 175.804 175.800 -0.012 0.000 1.082 161 F CA -1.354 56.633 58.000 -0.021 0.000 0.929 161 F CB 1.066 40.027 39.000 -0.064 0.000 1.254 161 F HN -0.212 nan 8.300 nan 0.000 0.455 162 D N 1.152 121.587 120.400 0.058 0.000 2.417 162 D HA 0.043 4.684 4.640 0.002 0.000 0.207 162 D C 0.425 176.702 176.300 -0.038 0.000 1.075 162 D CA 0.421 54.407 54.000 -0.023 0.000 0.851 162 D CB 1.170 42.019 40.800 0.082 0.000 0.976 162 D HN 0.342 nan 8.370 nan 0.000 0.505 163 V N 2.760 122.674 119.914 0.001 0.000 2.585 163 V HA 0.108 4.229 4.120 0.002 0.000 0.296 163 V C -2.409 173.648 176.094 -0.062 0.000 1.035 163 V CA -1.256 60.841 62.300 -0.339 0.000 1.084 163 V CB 1.218 32.896 31.823 -0.242 0.000 0.953 163 V HN -0.138 nan 8.190 nan 0.000 0.483 164 P HA 0.366 nan 4.420 nan 0.000 0.271 164 P C -0.821 176.536 177.300 0.094 0.000 1.220 164 P CA 0.309 63.425 63.100 0.027 0.000 0.768 164 P CB 0.346 32.062 31.700 0.027 0.000 0.848 165 I N 3.055 123.741 120.570 0.194 0.000 2.499 165 I HA 0.383 4.554 4.170 0.002 0.000 0.288 165 I C 0.291 176.540 176.117 0.219 0.000 1.048 165 I CA -0.905 60.514 61.300 0.198 0.000 1.062 165 I CB 2.471 40.596 38.000 0.208 0.000 1.238 165 I HN 0.160 nan 8.210 nan 0.000 0.426 166 R N 6.252 126.826 120.500 0.123 0.000 2.215 166 R HA 0.509 4.850 4.340 0.002 0.000 0.336 166 R C -1.481 174.901 176.300 0.137 0.000 0.996 166 R CA -0.618 55.518 56.100 0.059 0.000 0.847 166 R CB 1.049 31.288 30.300 -0.101 0.000 1.127 166 R HN 0.531 nan 8.270 nan 0.000 0.465 167 L N 5.767 127.127 121.223 0.228 0.000 2.276 167 L HA 0.382 4.723 4.340 0.002 0.000 0.286 167 L C -1.213 175.844 176.870 0.313 0.000 1.061 167 L CA -0.264 54.749 54.840 0.289 0.000 0.807 167 L CB 1.651 43.948 42.059 0.397 0.000 1.177 167 L HN 0.430 nan 8.230 nan 0.000 0.429 168 V N 4.458 124.525 119.914 0.254 0.000 2.513 168 V HA 0.761 4.882 4.120 0.002 0.000 0.299 168 V C 0.497 176.599 176.094 0.013 0.000 1.035 168 V CA -0.394 61.998 62.300 0.154 0.000 0.889 168 V CB 1.443 33.386 31.823 0.200 0.000 0.988 168 V HN 0.903 nan 8.190 nan 0.000 0.440 169 G N 4.258 112.786 108.800 -0.453 0.000 2.487 169 G HA2 0.647 4.608 3.960 0.002 0.000 0.314 169 G HA3 0.647 4.608 3.960 0.002 0.000 0.314 169 G C -0.913 173.826 174.900 -0.269 0.000 1.267 169 G CA -0.634 44.060 45.100 -0.677 0.000 0.937 169 G HN 0.622 nan 8.290 nan 0.000 0.481 170 L N 3.399 124.612 121.223 -0.016 0.000 2.313 170 L HA 0.543 4.884 4.340 0.002 0.000 0.282 170 L C 0.445 177.433 176.870 0.196 0.000 1.092 170 L CA -0.327 54.566 54.840 0.088 0.000 0.831 170 L CB 0.581 42.729 42.059 0.148 0.000 1.159 170 L HN 0.535 nan 8.230 nan 0.000 0.442 171 I N -0.750 119.914 120.570 0.157 0.000 3.343 171 I HA 0.727 4.898 4.170 0.002 0.000 0.315 171 I C -0.977 175.249 176.117 0.183 0.000 1.153 171 I CA -0.916 60.486 61.300 0.170 0.000 0.952 171 I CB 2.575 40.562 38.000 -0.023 0.000 1.287 171 I HN 0.373 nan 8.210 nan 0.000 0.472 172 E N 0.577 120.812 120.200 0.059 0.000 2.433 172 E HA 0.340 4.691 4.350 0.002 0.000 0.278 172 E C -1.837 174.703 176.600 -0.100 0.000 0.976 172 E CA -0.723 55.698 56.400 0.034 0.000 0.793 172 E CB 2.030 31.817 29.700 0.144 0.000 1.311 172 E HN 0.544 nan 8.360 nan 0.000 0.460 173 D N 0.562 120.942 120.400 -0.033 0.000 2.341 173 D HA 0.251 4.892 4.640 0.002 0.000 0.245 173 D C -0.167 176.120 176.300 -0.022 0.000 1.106 173 D CA 0.191 54.188 54.000 -0.005 0.000 0.905 173 D CB 0.368 41.197 40.800 0.049 0.000 1.202 173 D HN 0.110 nan 8.370 nan 0.000 0.426 174 F N 0.956 120.904 119.950 -0.003 0.000 2.406 174 F HA 0.036 4.565 4.527 0.002 0.000 0.327 174 F C 1.484 177.292 175.800 0.014 0.000 1.153 174 F CA -0.133 57.864 58.000 -0.004 0.000 1.218 174 F CB 0.415 39.404 39.000 -0.018 0.000 1.215 174 F HN 0.224 nan 8.300 nan 0.000 0.570 175 E N 0.378 120.736 120.200 0.262 0.000 2.294 175 E HA -0.230 4.121 4.350 0.002 0.000 0.228 175 E C -0.784 175.884 176.600 0.113 0.000 1.253 175 E CA 0.846 57.340 56.400 0.157 0.000 0.716 175 E CB -1.884 27.889 29.700 0.122 0.000 1.184 175 E HN 0.531 nan 8.360 nan 0.000 0.374 176 T N 0.551 115.167 114.554 0.103 0.000 2.881 176 T HA 0.203 4.554 4.350 0.002 0.000 0.290 176 T C -0.460 174.283 174.700 0.072 0.000 1.000 176 T CA -0.847 61.298 62.100 0.076 0.000 0.978 176 T CB 2.019 70.925 68.868 0.063 0.000 0.997 176 T HN 0.022 nan 8.240 nan 0.000 0.443 177 D N 3.231 123.672 120.400 0.067 0.000 2.434 177 D HA 0.286 4.927 4.640 0.002 0.000 0.252 177 D C -0.042 176.286 176.300 0.047 0.000 1.185 177 D CA 0.019 54.062 54.000 0.071 0.000 0.886 177 D CB 0.036 40.870 40.800 0.056 0.000 1.148 177 D HN 0.564 nan 8.370 nan 0.000 0.483 178 I N -0.464 120.131 120.570 0.041 0.000 3.074 178 I HA 0.532 4.703 4.170 0.002 0.000 0.310 178 I C -0.820 175.293 176.117 -0.006 0.000 1.153 178 I CA -1.171 60.136 61.300 0.012 0.000 0.993 178 I CB 2.105 40.108 38.000 0.006 0.000 1.237 178 I HN -0.034 nan 8.210 nan 0.000 0.443 179 D N 3.060 123.441 120.400 -0.032 0.000 2.210 179 D HA 0.671 5.312 4.640 0.002 0.000 0.249 179 D C -0.604 175.631 176.300 -0.109 0.000 1.062 179 D CA 0.199 54.165 54.000 -0.058 0.000 0.891 179 D CB 2.169 42.934 40.800 -0.059 0.000 1.186 179 D HN 0.430 nan 8.370 nan 0.000 0.432 180 I N 1.036 121.526 120.570 -0.134 0.000 2.647 180 I HA 0.243 4.414 4.170 0.002 0.000 0.295 180 I C -0.542 175.422 176.117 -0.254 0.000 1.078 180 I CA -1.103 60.075 61.300 -0.203 0.000 1.048 180 I CB 2.508 40.410 38.000 -0.163 0.000 1.239 180 I HN -0.085 nan 8.210 nan 0.000 0.421 181 V N 3.765 123.435 119.914 -0.407 0.000 2.394 181 V HA 0.328 4.449 4.120 0.002 0.000 0.282 181 V C 0.007 175.912 176.094 -0.316 0.000 1.031 181 V CA -0.228 61.824 62.300 -0.413 0.000 0.881 181 V CB 1.612 32.999 31.823 -0.726 0.000 0.982 181 V HN 0.737 nan 8.190 nan 0.000 0.451 182 S N 3.757 119.333 115.700 -0.206 0.000 2.498 182 S HA 0.673 5.144 4.470 0.002 0.000 0.317 182 S C -0.300 174.210 174.600 -0.150 0.000 1.090 182 S CA -0.367 57.738 58.200 -0.159 0.000 1.089 182 S CB 1.018 64.140 63.200 -0.131 0.000 0.997 182 S HN 0.815 nan 8.310 nan 0.000 0.470 183 T N 3.809 118.274 114.554 -0.148 0.000 2.863 183 T HA 0.527 4.878 4.350 0.002 0.000 0.285 183 T C -0.737 173.784 174.700 -0.298 0.000 1.009 183 T CA -0.531 61.411 62.100 -0.263 0.000 0.989 183 T CB 1.738 70.391 68.868 -0.358 0.000 1.004 183 T HN 0.518 nan 8.240 nan 0.000 0.455 184 T N 2.938 117.281 114.554 -0.351 0.000 2.797 184 T HA 0.572 4.923 4.350 0.002 0.000 0.279 184 T C -0.969 173.505 174.700 -0.377 0.000 0.991 184 T CA -0.417 61.542 62.100 -0.235 0.000 0.979 184 T CB 0.397 69.191 68.868 -0.124 0.000 0.943 184 T HN 0.384 nan 8.240 nan 0.000 0.444 185 Y N 0.349 120.638 120.300 -0.018 0.000 2.568 185 Y HA 0.545 5.097 4.550 0.002 0.000 0.327 185 Y C 1.504 177.401 175.900 -0.004 0.000 1.163 185 Y CA -1.215 56.880 58.100 -0.008 0.000 1.219 185 Y CB 0.764 39.221 38.460 -0.005 0.000 1.308 185 Y HN 0.697 nan 8.280 nan 0.000 0.503 186 A N -0.210 122.715 122.820 0.174 0.000 2.125 186 A HA -0.026 4.295 4.320 0.002 0.000 0.219 186 A C -0.006 177.631 177.584 0.087 0.000 1.156 186 A CA 1.374 53.469 52.037 0.098 0.000 0.671 186 A CB -0.489 18.561 19.000 0.084 0.000 0.794 186 A HN 0.716 nan 8.150 nan 0.000 0.459 187 D N -2.526 117.938 120.400 0.106 0.000 2.596 187 D HA 0.267 4.908 4.640 0.002 0.000 0.234 187 D C -0.093 176.239 176.300 0.054 0.000 1.181 187 D CA -0.565 53.478 54.000 0.071 0.000 0.856 187 D CB 1.298 42.144 40.800 0.077 0.000 1.498 187 D HN -0.034 nan 8.370 nan 0.000 0.446 188 K N 0.038 120.450 120.400 0.020 0.000 2.365 188 K HA 0.029 4.350 4.320 0.002 0.000 0.199 188 K C 0.395 176.939 176.600 -0.092 0.000 1.045 188 K CA 0.864 57.142 56.287 -0.015 0.000 0.962 188 K CB 0.378 32.867 32.500 -0.017 0.000 0.759 188 K HN 0.085 nan 8.250 nan 0.000 0.469 189 R N -0.797 119.616 120.500 -0.144 0.000 2.673 189 R HA 0.197 4.538 4.340 0.002 0.000 0.281 189 R C -0.651 175.464 176.300 -0.308 0.000 0.991 189 R CA -0.779 55.061 56.100 -0.433 0.000 0.896 189 R CB 1.158 31.006 30.300 -0.752 0.000 1.201 189 R HN -0.016 nan 8.270 nan 0.000 0.457 190 Y N -2.089 118.172 120.300 -0.064 0.000 4.138 190 Y HA -0.382 4.169 4.550 0.002 0.000 0.347 190 Y C 0.815 176.642 175.900 -0.121 0.000 1.116 190 Y CA 1.119 59.169 58.100 -0.083 0.000 2.132 190 Y CB -1.728 36.709 38.460 -0.039 0.000 0.967 190 Y HN 0.573 nan 8.280 nan 0.000 0.470 191 S N 1.171 116.882 115.700 0.018 0.000 2.558 191 S HA 0.247 4.719 4.470 0.002 0.000 0.288 191 S C 1.140 175.647 174.600 -0.155 0.000 1.318 191 S CA -0.024 58.180 58.200 0.005 0.000 1.056 191 S CB 0.559 63.816 63.200 0.094 0.000 0.853 191 S HN 0.361 nan 8.310 nan 0.000 0.505 192 R N 2.161 122.648 120.500 -0.020 0.000 2.472 192 R HA 0.124 4.466 4.340 0.002 0.000 0.279 192 R C -0.256 176.190 176.300 0.244 0.000 0.953 192 R CA -0.081 56.019 56.100 0.001 0.000 1.088 192 R CB 0.552 30.855 30.300 0.005 0.000 1.197 192 R HN 0.456 nan 8.270 nan 0.000 0.536 193 T N 2.317 117.029 114.554 0.262 0.000 2.727 193 T HA 0.339 4.690 4.350 0.002 0.000 0.298 193 T C 0.445 175.278 174.700 0.222 0.000 0.942 193 T CA -0.188 62.033 62.100 0.202 0.000 0.997 193 T CB 0.933 69.873 68.868 0.119 0.000 0.917 193 T HN 0.047 nan 8.240 nan 0.000 0.487 194 I N 3.240 123.865 120.570 0.091 0.000 2.471 194 I HA 0.088 4.259 4.170 0.002 0.000 0.286 194 I C 1.459 177.524 176.117 -0.087 0.000 1.079 194 I CA -0.072 61.156 61.300 -0.119 0.000 1.398 194 I CB 1.118 39.038 38.000 -0.133 0.000 1.403 194 I HN 0.651 nan 8.210 nan 0.000 0.530 195 T N 4.028 118.504 114.554 -0.129 0.000 3.021 195 T HA 0.051 4.402 4.350 0.002 0.000 0.245 195 T C 0.413 175.056 174.700 -0.094 0.000 1.028 195 T CA 0.710 62.764 62.100 -0.078 0.000 1.139 195 T CB 0.121 68.954 68.868 -0.058 0.000 0.884 195 T HN 0.401 nan 8.240 nan 0.000 0.457 196 K N 0.928 121.242 120.400 -0.144 0.000 2.542 196 K HA 0.553 4.874 4.320 0.002 0.000 0.259 196 K C -1.795 174.708 176.600 -0.161 0.000 0.932 196 K CA -0.811 55.404 56.287 -0.122 0.000 0.820 196 K CB 1.753 34.196 32.500 -0.096 0.000 1.345 196 K HN 0.037 nan 8.250 nan 0.000 0.432 197 R N 2.930 123.356 120.500 -0.122 0.000 2.533 197 R HA 0.512 4.853 4.340 0.002 0.000 0.288 197 R C -1.446 174.799 176.300 -0.092 0.000 1.039 197 R CA -0.442 55.583 56.100 -0.124 0.000 0.909 197 R CB 1.374 31.610 30.300 -0.106 0.000 1.195 197 R HN 0.735 nan 8.270 nan 0.000 0.438 198 D N 2.352 122.693 120.400 -0.099 0.000 2.645 198 D HA 0.236 4.877 4.640 0.002 0.000 0.228 198 D C -0.986 175.255 176.300 -0.098 0.000 1.148 198 D CA -0.523 53.429 54.000 -0.081 0.000 0.860 198 D CB 2.615 43.374 40.800 -0.069 0.000 1.548 198 D HN 0.427 nan 8.370 nan 0.000 0.460 199 T N 0.807 115.312 114.554 -0.082 0.000 2.767 199 T HA 0.514 4.865 4.350 0.002 0.000 0.288 199 T C 0.382 175.040 174.700 -0.070 0.000 0.963 199 T CA -0.505 61.538 62.100 -0.095 0.000 1.019 199 T CB 0.995 69.817 68.868 -0.077 0.000 0.923 199 T HN 0.280 nan 8.240 nan 0.000 0.468 200 V N 1.009 120.878 119.914 -0.076 0.000 3.158 200 V HA 0.699 4.820 4.120 0.002 0.000 0.311 200 V C -0.652 175.427 176.094 -0.026 0.000 1.181 200 V CA -1.457 60.817 62.300 -0.043 0.000 1.054 200 V CB 1.781 33.573 31.823 -0.051 0.000 1.085 200 V HN 0.628 nan 8.190 nan 0.000 0.446 201 K N 0.300 120.717 120.400 0.028 0.000 2.118 201 K HA 0.808 5.130 4.320 0.002 0.000 0.267 201 K C -0.001 176.646 176.600 0.078 0.000 0.991 201 K CA 0.133 56.465 56.287 0.075 0.000 0.916 201 K CB 1.615 34.202 32.500 0.146 0.000 1.041 201 K HN 1.247 nan 8.250 nan 0.000 0.455 202 G N 0.804 109.643 108.800 0.065 0.000 2.554 202 G HA2 0.460 4.421 3.960 0.002 0.000 0.306 202 G HA3 0.460 4.421 3.960 0.002 0.000 0.306 202 G C -1.806 173.122 174.900 0.047 0.000 1.320 202 G CA -0.791 44.291 45.100 -0.029 0.000 0.800 202 G HN 0.589 nan 8.290 nan 0.000 0.481 203 K N -2.063 118.344 120.400 0.011 0.000 2.571 203 K HA 0.723 5.044 4.320 0.002 0.000 0.289 203 K C -1.832 174.799 176.600 0.051 0.000 1.028 203 K CA -0.956 55.369 56.287 0.064 0.000 0.895 203 K CB 1.887 34.462 32.500 0.125 0.000 1.534 203 K HN 0.488 nan 8.250 nan 0.000 0.421 204 V N 2.157 122.122 119.914 0.085 0.000 2.350 204 V HA 0.337 4.458 4.120 0.002 0.000 0.285 204 V C -0.081 176.148 176.094 0.225 0.000 1.014 204 V CA -0.783 61.580 62.300 0.106 0.000 0.831 204 V CB 0.906 32.723 31.823 -0.009 0.000 1.000 204 V HN 0.595 nan 8.190 nan 0.000 0.433 205 I N 3.841 124.520 120.570 0.182 0.000 2.556 205 I HA 0.120 4.291 4.170 0.002 0.000 0.284 205 I C 0.440 176.679 176.117 0.203 0.000 1.114 205 I CA 0.310 61.706 61.300 0.160 0.000 1.418 205 I CB 0.523 38.576 38.000 0.088 0.000 1.394 205 I HN 0.554 nan 8.210 nan 0.000 0.552 206 D N 4.938 125.372 120.400 0.057 0.000 2.313 206 D HA 0.085 4.726 4.640 0.002 0.000 0.239 206 D C 0.858 177.070 176.300 -0.146 0.000 1.142 206 D CA -0.281 53.562 54.000 -0.262 0.000 0.847 206 D CB 1.174 41.613 40.800 -0.602 0.000 1.082 206 D HN 0.634 nan 8.370 nan 0.000 0.480 207 T N 0.350 114.846 114.554 -0.098 0.000 3.122 207 T HA 0.136 4.487 4.350 0.002 0.000 0.250 207 T C 0.779 175.435 174.700 -0.073 0.000 1.067 207 T CA -0.578 61.489 62.100 -0.055 0.000 0.966 207 T CB -0.091 68.771 68.868 -0.011 0.000 1.002 207 T HN 0.156 nan 8.240 nan 0.000 0.542 208 N N 3.062 121.687 118.700 -0.126 0.000 2.415 208 N HA 0.240 4.982 4.740 0.002 0.000 0.248 208 N C 0.404 175.866 175.510 -0.079 0.000 1.271 208 N CA 0.547 53.536 53.050 -0.102 0.000 0.913 208 N CB 1.357 39.759 38.487 -0.141 0.000 1.129 208 N HN 0.663 nan 8.380 nan 0.000 0.444 209 T N -2.560 111.960 114.554 -0.057 0.000 2.888 209 T HA 0.438 4.789 4.350 0.002 0.000 0.288 209 T C -2.130 172.545 174.700 -0.042 0.000 1.063 209 T CA -1.546 60.528 62.100 -0.044 0.000 1.010 209 T CB 1.712 70.562 68.868 -0.030 0.000 1.214 209 T HN 0.070 nan 8.240 nan 0.000 0.533 210 P HA 0.101 nan 4.420 nan 0.000 0.225 210 P C 0.764 178.048 177.300 -0.026 0.000 1.148 210 P CA 0.603 63.685 63.100 -0.030 0.000 0.779 210 P CB 0.049 31.735 31.700 -0.024 0.000 0.780 211 N N -2.240 116.446 118.700 -0.023 0.000 2.254 211 N HA -0.008 4.733 4.740 0.002 0.000 0.190 211 N C 1.108 176.607 175.510 -0.019 0.000 1.107 211 N CA 0.801 53.840 53.050 -0.019 0.000 0.869 211 N CB -0.483 37.996 38.487 -0.014 0.000 0.983 211 N HN 0.211 nan 8.380 nan 0.000 0.487 212 T N -0.356 114.184 114.554 -0.023 0.000 3.194 212 T HA 0.008 4.360 4.350 0.002 0.000 0.251 212 T C 0.754 175.441 174.700 -0.022 0.000 1.132 212 T CA -0.428 61.660 62.100 -0.020 0.000 1.028 212 T CB -0.450 68.406 68.868 -0.020 0.000 0.976 212 T HN 0.342 nan 8.240 nan 0.000 0.535 213 R N 1.674 122.158 120.500 -0.026 0.000 3.266 213 R HA -0.268 4.073 4.340 0.002 0.000 0.245 213 R C -0.131 176.146 176.300 -0.038 0.000 0.941 213 R CA 0.850 56.932 56.100 -0.030 0.000 0.638 213 R CB -2.512 27.772 30.300 -0.025 0.000 1.019 213 R HN 0.527 nan 8.270 nan 0.000 0.462 214 R N -1.587 118.888 120.500 -0.042 0.000 3.722 214 R HA -0.230 4.111 4.340 0.002 0.000 0.284 214 R C 0.352 176.631 176.300 -0.034 0.000 1.165 214 R CA 1.877 57.951 56.100 -0.044 0.000 0.779 214 R CB -1.309 28.964 30.300 -0.045 0.000 1.179 214 R HN 0.696 nan 8.270 nan 0.000 0.491 215 R N 0.762 121.253 120.500 -0.015 0.000 2.300 215 R HA 0.129 4.470 4.340 0.002 0.000 0.199 215 R C 0.301 176.703 176.300 0.170 0.000 0.920 215 R CA 0.036 56.147 56.100 0.020 0.000 1.046 215 R CB 0.318 30.620 30.300 0.003 0.000 0.984 215 R HN 0.135 nan 8.270 nan 0.000 0.493 216 K N 2.036 122.492 120.400 0.093 0.000 2.298 216 K HA 0.147 4.468 4.320 0.002 0.000 0.280 216 K C 0.151 176.813 176.600 0.105 0.000 1.032 216 K CA -0.025 56.305 56.287 0.072 0.000 0.958 216 K CB 0.999 33.507 32.500 0.013 0.000 0.978 216 K HN 0.001 nan 8.250 nan 0.000 0.472 217 R N 0.757 121.269 120.500 0.019 0.000 2.560 217 R HA 0.160 4.501 4.340 0.002 0.000 0.270 217 R C 0.771 177.107 176.300 0.060 0.000 1.074 217 R CA -0.439 55.631 56.100 -0.050 0.000 1.140 217 R CB 0.615 30.795 30.300 -0.200 0.000 1.073 217 R HN 0.727 nan 8.270 nan 0.000 0.527 218 G N 0.189 109.075 108.800 0.144 0.000 2.651 218 G HA2 0.160 4.121 3.960 0.002 0.000 0.260 218 G HA3 0.160 4.121 3.960 0.002 0.000 0.260 218 G C -0.655 174.310 174.900 0.109 0.000 1.216 218 G CA -0.221 45.018 45.100 0.232 0.000 0.913 218 G HN 0.381 nan 8.290 nan 0.000 0.535 219 T N 0.495 115.113 114.554 0.107 0.000 2.792 219 T HA 0.441 4.792 4.350 0.002 0.000 0.280 219 T C 0.110 174.845 174.700 0.057 0.000 0.990 219 T CA -0.050 62.086 62.100 0.060 0.000 0.960 219 T CB 1.024 69.916 68.868 0.040 0.000 0.939 219 T HN 0.296 nan 8.240 nan 0.000 0.439 220 I N 3.830 124.421 120.570 0.035 0.000 2.396 220 I HA 0.529 4.701 4.170 0.002 0.000 0.292 220 I C 0.065 176.146 176.117 -0.060 0.000 0.999 220 I CA -0.762 60.543 61.300 0.008 0.000 1.310 220 I CB 1.233 39.240 38.000 0.012 0.000 1.404 220 I HN 0.346 nan 8.210 nan 0.000 0.496 221 V N 1.875 121.715 119.914 -0.124 0.000 2.876 221 V HA 0.865 4.986 4.120 0.002 0.000 0.312 221 V C -0.291 175.538 176.094 -0.441 0.000 1.085 221 V CA -0.428 61.713 62.300 -0.265 0.000 0.945 221 V CB 1.646 33.291 31.823 -0.297 0.000 1.017 221 V HN 0.815 nan 8.190 nan 0.000 0.428 222 T N 0.589 114.831 114.554 -0.520 0.000 2.901 222 T HA 0.844 5.195 4.350 0.002 0.000 0.293 222 T C -1.148 173.183 174.700 -0.614 0.000 1.084 222 T CA -0.562 61.241 62.100 -0.496 0.000 1.008 222 T CB 1.944 70.677 68.868 -0.224 0.000 1.170 222 T HN 0.701 nan 8.240 nan 0.000 0.509 223 Y N 0.000 120.287 120.300 -0.021 0.000 2.660 223 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 223 Y CA 0.000 58.089 58.100 -0.018 0.000 1.940 223 Y CB 0.000 38.452 38.460 -0.014 0.000 1.050 223 Y HN 0.000 nan 8.280 nan 0.000 0.758