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 2a2q_1_T DATA FIRST_RESID 6 DATA SEQUENCE TVAAYNLTWK STNFKTILEW EPKPVNQVYT VQISTKSGDW KSKcFYTTDT DATA SEQUENCE EcDLTDEIVK DVKQTYLARV FSYPAGNXXX XXXXGEPLYE NSPEFTPYLE DATA SEQUENCE TNLGQPTIQS FEQVGTKVNV TVEDERTLVR RNNTFLSLRD VFGKDLIYTL DATA SEQUENCE YYWXXXXXXX KTAKTNTNEF LIDVDKGENY cFSVQAVIPS RTVNRKSTDS DATA SEQUENCE PVEcM 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.716 174.700 0.026 0.000 1.109 6 T CA 0.000 62.107 62.100 0.012 0.000 1.349 6 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 7 V N -1.002 118.946 119.914 0.057 0.000 2.789 7 V HA 1.004 5.124 4.120 0.000 0.000 0.311 7 V C 0.345 176.512 176.094 0.122 0.000 1.073 7 V CA -0.813 61.538 62.300 0.085 0.000 0.921 7 V CB 1.115 33.012 31.823 0.124 0.000 1.009 7 V HN 1.737 nan 8.190 nan 0.000 0.426 8 A N 3.262 126.141 122.820 0.097 0.000 2.407 8 A HA 0.830 5.150 4.320 0.000 0.000 0.248 8 A C 0.840 178.538 177.584 0.191 0.000 1.082 8 A CA 0.186 52.281 52.037 0.096 0.000 0.785 8 A CB 0.380 19.385 19.000 0.010 0.000 1.020 8 A HN 2.272 nan 8.150 nan 0.000 0.489 9 A N 0.981 123.875 122.820 0.123 0.000 2.448 9 A HA 0.562 4.883 4.320 0.000 0.000 0.239 9 A C -0.121 177.540 177.584 0.128 0.000 1.080 9 A CA 0.598 52.663 52.037 0.046 0.000 0.779 9 A CB -0.182 18.609 19.000 -0.348 0.000 1.026 9 A HN 1.759 nan 8.150 nan 0.000 0.499 10 Y N -2.552 117.779 120.300 0.053 0.000 2.655 10 Y HA 0.585 5.135 4.550 0.000 0.000 0.336 10 Y C -0.035 175.895 175.900 0.050 0.000 1.154 10 Y CA -1.560 56.561 58.100 0.034 0.000 1.055 10 Y CB 0.620 39.098 38.460 0.030 0.000 1.295 10 Y HN 0.624 nan 8.280 nan 0.000 0.465 11 N N -0.047 118.780 118.700 0.211 0.000 2.740 11 N HA -0.167 4.573 4.740 0.000 0.000 0.248 11 N C -1.407 174.111 175.510 0.014 0.000 1.062 11 N CA 0.662 53.777 53.050 0.108 0.000 0.704 11 N CB -1.200 37.348 38.487 0.103 0.000 0.968 11 N HN 0.669 nan 8.380 nan 0.000 0.547 12 L N 0.340 121.569 121.223 0.010 0.000 2.462 12 L HA 0.189 4.529 4.340 0.000 0.000 0.272 12 L C 0.976 177.787 176.870 -0.098 0.000 1.166 12 L CA 1.019 55.825 54.840 -0.057 0.000 0.880 12 L CB 0.552 42.544 42.059 -0.111 0.000 1.142 12 L HN 0.104 nan 8.230 nan 0.000 0.473 13 T N 1.614 116.066 114.554 -0.172 0.000 2.893 13 T HA 0.397 4.747 4.350 0.000 0.000 0.293 13 T C -1.097 173.447 174.700 -0.259 0.000 1.027 13 T CA -0.489 61.535 62.100 -0.127 0.000 0.988 13 T CB 0.834 69.671 68.868 -0.052 0.000 1.043 13 T HN 0.310 nan 8.240 nan 0.000 0.461 14 W N 2.963 124.207 121.300 -0.092 0.000 2.316 14 W HA 0.488 5.148 4.660 0.000 0.000 0.308 14 W C 0.195 176.595 176.519 -0.198 0.000 1.106 14 W CA -0.880 56.310 57.345 -0.258 0.000 1.262 14 W CB 0.895 30.064 29.460 -0.485 0.000 1.233 14 W HN 0.069 nan 8.180 nan 0.000 0.447 15 K N 3.211 123.623 120.400 0.020 0.000 2.389 15 K HA 0.450 4.770 4.320 0.000 0.000 0.261 15 K C -0.731 175.875 176.600 0.010 0.000 1.014 15 K CA -0.596 55.698 56.287 0.011 0.000 0.920 15 K CB 1.740 34.223 32.500 -0.029 0.000 1.149 15 K HN 0.280 nan 8.250 nan 0.000 0.444 16 S N 1.668 117.394 115.700 0.043 0.000 2.614 16 S HA 0.616 5.087 4.470 0.000 0.000 0.288 16 S C -1.228 173.393 174.600 0.035 0.000 1.137 16 S CA -0.370 57.868 58.200 0.063 0.000 0.992 16 S CB 1.007 64.316 63.200 0.181 0.000 1.026 16 S HN 0.430 nan 8.310 nan 0.000 0.486 17 T N 4.480 119.033 114.554 -0.001 0.000 3.011 17 T HA 0.403 4.753 4.350 0.000 0.000 0.303 17 T C -0.470 174.196 174.700 -0.057 0.000 0.997 17 T CA -0.647 61.428 62.100 -0.042 0.000 1.007 17 T CB 1.041 69.897 68.868 -0.020 0.000 1.017 17 T HN 0.724 nan 8.240 nan 0.000 0.443 18 N N 1.733 120.350 118.700 -0.139 0.000 2.721 18 N HA -0.204 4.536 4.740 0.000 0.000 0.249 18 N C 0.116 175.671 175.510 0.075 0.000 1.072 18 N CA 0.886 53.895 53.050 -0.070 0.000 0.710 18 N CB -1.430 37.086 38.487 0.049 0.000 0.993 18 N HN 0.814 nan 8.380 nan 0.000 0.547 19 F N -4.420 115.603 119.950 0.122 0.000 2.656 19 F HA -0.315 4.212 4.527 0.000 0.000 0.381 19 F C 0.980 176.841 175.800 0.102 0.000 0.603 19 F CA 1.141 59.216 58.000 0.126 0.000 1.335 19 F CB -1.370 37.695 39.000 0.109 0.000 1.836 19 F HN 0.100 nan 8.300 nan 0.000 0.290 20 K N 2.191 122.685 120.400 0.157 0.000 2.363 20 K HA 0.438 4.758 4.320 0.000 0.000 0.289 20 K C -0.381 176.272 176.600 0.090 0.000 1.063 20 K CA 0.557 56.906 56.287 0.104 0.000 0.967 20 K CB 0.481 33.009 32.500 0.046 0.000 0.987 20 K HN 0.139 nan 8.250 nan 0.000 0.473 21 T N 6.242 120.856 114.554 0.099 0.000 2.815 21 T HA 0.465 4.815 4.350 0.000 0.000 0.289 21 T C -0.626 174.107 174.700 0.055 0.000 1.000 21 T CA -0.740 61.408 62.100 0.080 0.000 0.958 21 T CB 0.395 69.338 68.868 0.125 0.000 0.944 21 T HN 0.312 nan 8.240 nan 0.000 0.442 22 I N 3.828 124.404 120.570 0.010 0.000 2.465 22 I HA 0.431 4.601 4.170 0.000 0.000 0.291 22 I C -0.393 175.650 176.117 -0.122 0.000 1.014 22 I CA -1.155 60.118 61.300 -0.045 0.000 1.093 22 I CB 1.666 39.625 38.000 -0.069 0.000 1.267 22 I HN 0.468 nan 8.210 nan 0.000 0.431 23 L N 6.833 127.938 121.223 -0.198 0.000 2.292 23 L HA 0.449 4.790 4.340 0.000 0.000 0.284 23 L C -0.073 176.697 176.870 -0.167 0.000 1.065 23 L CA 0.397 55.012 54.840 -0.374 0.000 0.806 23 L CB 0.636 42.403 42.059 -0.488 0.000 1.175 23 L HN 0.579 nan 8.230 nan 0.000 0.431 24 E N 3.930 124.013 120.200 -0.196 0.000 2.277 24 E HA 0.621 4.971 4.350 0.000 0.000 0.266 24 E C -1.692 174.838 176.600 -0.117 0.000 0.901 24 E CA -0.525 55.709 56.400 -0.276 0.000 0.782 24 E CB 1.966 31.506 29.700 -0.266 0.000 1.228 24 E HN 0.674 nan 8.360 nan 0.000 0.424 25 W N 0.084 121.189 121.300 -0.325 0.000 2.923 25 W HA 0.513 5.173 4.660 0.001 0.000 0.373 25 W C -1.387 174.884 176.519 -0.413 0.000 1.205 25 W CA -0.692 56.430 57.345 -0.372 0.000 1.180 25 W CB 0.579 29.787 29.460 -0.420 0.000 1.477 25 W HN 0.174 nan 8.180 nan 0.000 0.581 26 E N 1.261 121.287 120.200 -0.289 0.000 2.336 26 E HA 0.553 4.903 4.350 0.000 0.000 0.267 26 E C -2.581 173.790 176.600 -0.382 0.000 0.906 26 E CA -1.767 54.317 56.400 -0.526 0.000 0.781 26 E CB 3.099 32.173 29.700 -1.044 0.000 1.261 26 E HN 0.167 nan 8.360 nan 0.000 0.436 27 P HA 0.291 nan 4.420 nan 0.000 0.309 27 P C -0.926 176.425 177.300 0.085 0.000 1.302 27 P CA -0.866 62.203 63.100 -0.051 0.000 0.835 27 P CB 1.164 32.951 31.700 0.146 0.000 1.324 28 K N 0.908 121.342 120.400 0.057 0.000 2.436 28 K HA 0.206 4.527 4.320 0.000 0.000 0.275 28 K C -1.779 174.931 176.600 0.183 0.000 0.999 28 K CA -1.356 54.984 56.287 0.088 0.000 0.980 28 K CB -1.083 31.440 32.500 0.039 0.000 0.919 28 K HN 0.433 nan 8.250 nan 0.000 0.484 29 P HA 0.159 nan 4.420 nan 0.000 0.279 29 P C -0.708 176.636 177.300 0.074 0.000 1.239 29 P CA -0.432 62.758 63.100 0.150 0.000 0.789 29 P CB 0.883 32.633 31.700 0.083 0.000 0.933 30 V N 4.148 124.092 119.914 0.050 0.000 2.398 30 V HA 0.194 4.314 4.120 0.000 0.000 0.282 30 V C 0.381 176.485 176.094 0.017 0.000 1.014 30 V CA -0.514 61.808 62.300 0.036 0.000 0.838 30 V CB 0.021 31.871 31.823 0.045 0.000 1.018 30 V HN 0.694 nan 8.190 nan 0.000 0.432 31 N N 3.078 121.783 118.700 0.008 0.000 2.747 31 N HA -0.217 4.524 4.740 0.000 0.000 0.249 31 N C -0.096 175.407 175.510 -0.012 0.000 1.107 31 N CA 1.223 54.274 53.050 0.001 0.000 0.707 31 N CB -0.615 37.876 38.487 0.007 0.000 1.054 31 N HN 0.967 nan 8.380 nan 0.000 0.555 32 Q N -2.041 117.734 119.800 -0.041 0.000 2.472 32 Q HA 0.710 5.050 4.340 0.000 0.000 0.281 32 Q C -1.053 174.842 176.000 -0.175 0.000 0.997 32 Q CA -1.108 54.642 55.803 -0.090 0.000 0.828 32 Q CB 2.010 30.672 28.738 -0.125 0.000 1.443 32 Q HN 0.080 nan 8.270 nan 0.000 0.390 33 V N -1.642 118.191 119.914 -0.134 0.000 3.126 33 V HA 0.739 4.860 4.120 0.000 0.000 0.314 33 V C -1.446 174.564 176.094 -0.140 0.000 1.138 33 V CA -0.711 61.540 62.300 -0.082 0.000 1.034 33 V CB 1.627 33.556 31.823 0.177 0.000 1.075 33 V HN 0.842 nan 8.190 nan 0.000 0.442 34 Y N -0.811 119.676 120.300 0.311 0.000 2.598 34 Y HA 0.853 5.403 4.550 0.000 0.000 0.340 34 Y C 0.341 176.346 175.900 0.174 0.000 1.038 34 Y CA -0.722 57.504 58.100 0.210 0.000 1.100 34 Y CB 2.603 41.175 38.460 0.186 0.000 1.281 34 Y HN 0.806 nan 8.280 nan 0.000 0.488 35 T N 1.402 116.085 114.554 0.216 0.000 2.952 35 T HA 0.569 4.919 4.350 0.000 0.000 0.305 35 T C -1.361 173.174 174.700 -0.275 0.000 1.064 35 T CA -0.644 61.453 62.100 -0.005 0.000 1.008 35 T CB 1.546 70.481 68.868 0.112 0.000 1.078 35 T HN 0.328 nan 8.240 nan 0.000 0.459 36 V N 3.221 122.919 119.914 -0.361 0.000 2.630 36 V HA 0.567 4.687 4.120 0.000 0.000 0.305 36 V C -0.297 175.551 176.094 -0.409 0.000 1.046 36 V CA -0.778 61.255 62.300 -0.446 0.000 0.934 36 V CB 1.892 33.514 31.823 -0.335 0.000 1.003 36 V HN 0.794 nan 8.190 nan 0.000 0.451 37 Q N 2.965 122.523 119.800 -0.403 0.000 2.375 37 Q HA 0.703 5.043 4.340 0.000 0.000 0.271 37 Q C -1.227 174.861 176.000 0.146 0.000 1.074 37 Q CA -0.600 55.107 55.803 -0.160 0.000 0.808 37 Q CB 3.354 31.897 28.738 -0.325 0.000 1.327 37 Q HN 0.728 nan 8.270 nan 0.000 0.441 38 I N 0.877 121.610 120.570 0.273 0.000 2.769 38 I HA 0.633 4.803 4.170 0.000 0.000 0.298 38 I C -1.248 174.981 176.117 0.186 0.000 1.128 38 I CA -0.274 61.204 61.300 0.296 0.000 1.031 38 I CB 1.963 40.088 38.000 0.207 0.000 1.235 38 I HN 0.862 nan 8.210 nan 0.000 0.423 39 S N 3.092 118.793 115.700 0.002 0.000 2.643 39 S HA 0.645 5.115 4.470 0.000 0.000 0.270 39 S C -0.651 173.830 174.600 -0.197 0.000 1.166 39 S CA -0.389 57.642 58.200 -0.281 0.000 0.815 39 S CB 1.623 64.177 63.200 -1.077 0.000 1.139 39 S HN 0.778 nan 8.310 nan 0.000 0.472 40 T N -1.503 112.879 114.554 -0.287 0.000 2.952 40 T HA 0.494 4.845 4.350 0.000 0.000 0.286 40 T C 1.032 175.548 174.700 -0.306 0.000 1.024 40 T CA -0.658 61.245 62.100 -0.330 0.000 1.029 40 T CB 1.463 70.112 68.868 -0.365 0.000 1.094 40 T HN 0.903 nan 8.240 nan 0.000 0.515 41 K N 0.509 120.772 120.400 -0.229 0.000 2.107 41 K HA -0.200 4.120 4.320 0.000 0.000 0.211 41 K C 1.819 178.323 176.600 -0.159 0.000 1.049 41 K CA 2.177 58.366 56.287 -0.164 0.000 0.927 41 K CB -0.463 31.973 32.500 -0.107 0.000 0.714 41 K HN 0.726 nan 8.250 nan 0.000 0.452 42 S N -1.417 114.187 115.700 -0.160 0.000 2.559 42 S HA 0.243 4.713 4.470 0.000 0.000 0.226 42 S C 0.555 175.072 174.600 -0.139 0.000 1.000 42 S CA -0.349 57.777 58.200 -0.123 0.000 0.948 42 S CB 0.921 64.068 63.200 -0.090 0.000 0.870 42 S HN 0.340 nan 8.310 nan 0.000 0.497 43 G N 0.738 109.418 108.800 -0.199 0.000 2.502 43 G HA2 0.513 4.473 3.960 0.000 0.000 0.305 43 G HA3 0.513 4.473 3.960 0.000 0.000 0.305 43 G C -0.994 173.762 174.900 -0.241 0.000 1.190 43 G CA -0.569 44.423 45.100 -0.179 0.000 0.933 43 G HN 0.199 nan 8.290 nan 0.000 0.503 44 D N -0.740 119.576 120.400 -0.140 0.000 2.344 44 D HA 0.151 4.791 4.640 0.000 0.000 0.244 44 D C -0.395 175.831 176.300 -0.123 0.000 1.134 44 D CA 0.307 54.256 54.000 -0.084 0.000 0.930 44 D CB 0.776 41.592 40.800 0.026 0.000 1.175 44 D HN 0.329 nan 8.370 nan 0.000 0.437 45 W N 1.217 122.539 121.300 0.037 0.000 2.311 45 W HA 0.202 4.863 4.660 0.000 0.000 0.310 45 W C 0.601 177.138 176.519 0.029 0.000 1.274 45 W CA -0.560 56.801 57.345 0.028 0.000 1.215 45 W CB 0.696 30.162 29.460 0.010 0.000 1.227 45 W HN -0.234 nan 8.180 nan 0.000 0.523 46 K N 2.706 123.258 120.400 0.254 0.000 2.182 46 K HA 0.472 4.793 4.320 0.000 0.000 0.262 46 K C -0.379 176.307 176.600 0.144 0.000 0.957 46 K CA -0.818 55.574 56.287 0.175 0.000 0.842 46 K CB 1.761 34.338 32.500 0.127 0.000 1.099 46 K HN 0.246 nan 8.250 nan 0.000 0.438 47 S N 2.388 118.183 115.700 0.159 0.000 2.554 47 S HA 0.477 4.947 4.470 0.000 0.000 0.278 47 S C -0.229 174.331 174.600 -0.067 0.000 1.242 47 S CA -0.716 57.545 58.200 0.102 0.000 1.051 47 S CB 0.817 64.203 63.200 0.309 0.000 0.986 47 S HN 0.291 nan 8.310 nan 0.000 0.502 48 K N 0.151 120.265 120.400 -0.476 0.000 2.533 48 K HA 0.399 4.719 4.320 0.000 0.000 0.272 48 K C -0.694 175.347 176.600 -0.931 0.000 0.985 48 K CA -0.806 55.019 56.287 -0.769 0.000 0.876 48 K CB 1.352 33.668 32.500 -0.307 0.000 1.452 48 K HN 0.786 nan 8.250 nan 0.000 0.439 49 c N 1.515 119.603 118.600 -0.854 0.000 4.056 49 c HA -0.153 4.417 4.570 0.000 0.000 0.302 49 c C 0.177 174.033 174.090 -0.391 0.000 1.356 49 c CA -0.207 55.869 56.329 -0.422 0.000 2.074 49 c CB -2.976 39.456 42.510 -0.131 0.000 1.328 49 c HN 0.573 nan 8.230 nan 0.000 0.684 50 F N 0.062 119.982 119.950 -0.050 0.000 2.571 50 F HA 0.344 4.872 4.527 0.000 0.000 0.390 50 F C 1.142 176.876 175.800 -0.110 0.000 1.043 50 F CA 0.260 58.124 58.000 -0.226 0.000 1.164 50 F CB -0.370 38.489 39.000 -0.234 0.000 1.049 50 F HN 0.486 nan 8.300 nan 0.000 0.552 51 Y N 0.083 120.541 120.300 0.264 0.000 3.305 51 Y HA -0.298 4.252 4.550 0.000 0.000 0.212 51 Y C 0.982 176.993 175.900 0.185 0.000 1.248 51 Y CA 0.504 58.726 58.100 0.203 0.000 1.359 51 Y CB -2.460 36.077 38.460 0.128 0.000 1.407 51 Y HN 0.713 nan 8.280 nan 0.000 0.572 52 T N -0.216 114.515 114.554 0.296 0.000 2.899 52 T HA 0.376 4.727 4.350 0.000 0.000 0.295 52 T C 1.319 176.205 174.700 0.310 0.000 1.033 52 T CA 0.301 62.560 62.100 0.265 0.000 1.084 52 T CB 0.852 69.859 68.868 0.233 0.000 0.979 52 T HN 0.442 nan 8.240 nan 0.000 0.532 53 T N 0.250 114.939 114.554 0.225 0.000 3.069 53 T HA 0.235 4.586 4.350 0.000 0.000 0.252 53 T C 0.244 175.064 174.700 0.199 0.000 1.053 53 T CA -0.482 61.744 62.100 0.210 0.000 0.964 53 T CB 0.057 68.996 68.868 0.119 0.000 1.005 53 T HN 0.464 nan 8.240 nan 0.000 0.532 54 D N 3.154 123.641 120.400 0.145 0.000 2.360 54 D HA 0.246 4.887 4.640 0.000 0.000 0.242 54 D C 0.982 177.159 176.300 -0.205 0.000 1.184 54 D CA 0.299 54.277 54.000 -0.036 0.000 0.930 54 D CB 1.078 41.828 40.800 -0.083 0.000 1.161 54 D HN 0.378 nan 8.370 nan 0.000 0.447 55 T N -2.802 111.383 114.554 -0.614 0.000 3.293 55 T HA 0.355 4.706 4.350 0.000 0.000 0.276 55 T C 0.024 173.575 174.700 -1.914 0.000 1.003 55 T CA -0.678 60.547 62.100 -1.458 0.000 0.916 55 T CB -0.374 67.919 68.868 -0.958 0.000 1.134 55 T HN 0.539 nan 8.240 nan 0.000 0.530 56 E N -0.711 118.627 120.200 -1.437 0.000 2.407 56 E HA 0.614 4.965 4.350 0.000 0.000 0.279 56 E C -1.880 174.508 176.600 -0.353 0.000 1.012 56 E CA -1.306 54.577 56.400 -0.863 0.000 0.800 56 E CB 1.525 30.947 29.700 -0.462 0.000 1.276 56 E HN 0.144 nan 8.360 nan 0.000 0.452 57 c N 2.058 120.617 118.600 -0.068 0.000 2.716 57 c HA 0.385 4.955 4.570 0.000 0.000 0.366 57 c C -1.371 172.708 174.090 -0.018 0.000 1.073 57 c CA -0.574 55.775 56.329 0.034 0.000 1.260 57 c CB 0.698 43.307 42.510 0.166 0.000 1.755 57 c HN 0.879 nan 8.230 nan 0.000 0.475 58 D N 3.781 124.166 120.400 -0.025 0.000 2.358 58 D HA 0.275 4.916 4.640 0.000 0.000 0.258 58 D C 0.512 176.813 176.300 0.001 0.000 1.223 58 D CA 0.259 54.254 54.000 -0.009 0.000 0.886 58 D CB 0.625 41.424 40.800 -0.002 0.000 1.120 58 D HN 0.654 nan 8.370 nan 0.000 0.482 59 L N 3.216 124.454 121.223 0.025 0.000 2.959 59 L HA 0.093 4.433 4.340 0.000 0.000 0.259 59 L C 1.927 178.819 176.870 0.036 0.000 1.185 59 L CA -0.168 54.694 54.840 0.036 0.000 0.998 59 L CB 0.193 42.306 42.059 0.091 0.000 1.337 59 L HN 0.387 nan 8.230 nan 0.000 0.555 60 T N -0.167 114.419 114.554 0.054 0.000 2.624 60 T HA -0.220 4.131 4.350 0.000 0.000 0.268 60 T C 1.299 176.034 174.700 0.058 0.000 1.041 60 T CA 1.967 64.114 62.100 0.077 0.000 1.159 60 T CB -0.114 68.811 68.868 0.095 0.000 0.863 60 T HN 0.309 nan 8.240 nan 0.000 0.434 61 D N 0.541 120.971 120.400 0.050 0.000 2.221 61 D HA -0.068 4.572 4.640 0.000 0.000 0.204 61 D C 2.284 178.596 176.300 0.020 0.000 0.982 61 D CA 0.750 54.776 54.000 0.043 0.000 0.857 61 D CB -0.132 40.697 40.800 0.048 0.000 0.934 61 D HN 0.380 nan 8.370 nan 0.000 0.475 62 E N 0.205 120.402 120.200 -0.006 0.000 2.060 62 E HA -0.050 4.300 4.350 0.000 0.000 0.189 62 E C 2.357 178.880 176.600 -0.129 0.000 0.974 62 E CA 0.249 56.630 56.400 -0.032 0.000 0.808 62 E CB -0.211 29.468 29.700 -0.036 0.000 0.768 62 E HN 0.447 nan 8.360 nan 0.000 0.453 63 I N -0.214 120.204 120.570 -0.254 0.000 2.439 63 I HA -0.141 4.029 4.170 0.000 0.000 0.251 63 I C 2.109 178.190 176.117 -0.061 0.000 1.139 63 I CA 0.873 61.925 61.300 -0.414 0.000 1.438 63 I CB -0.892 36.885 38.000 -0.372 0.000 1.085 63 I HN -0.074 nan 8.210 nan 0.000 0.427 64 V N -1.261 118.645 119.914 -0.013 0.000 3.444 64 V HA 0.015 4.135 4.120 0.000 0.000 0.271 64 V C 2.094 178.173 176.094 -0.026 0.000 1.188 64 V CA 1.082 63.366 62.300 -0.027 0.000 1.168 64 V CB -1.526 30.301 31.823 0.005 0.000 0.810 64 V HN 0.447 nan 8.190 nan 0.000 0.500 65 K N 0.737 121.148 120.400 0.019 0.000 2.155 65 K HA 0.015 4.335 4.320 0.000 0.000 0.203 65 K C 0.371 176.985 176.600 0.024 0.000 1.052 65 K CA 1.217 57.520 56.287 0.027 0.000 0.948 65 K CB 0.049 32.583 32.500 0.057 0.000 0.728 65 K HN 0.574 nan 8.250 nan 0.000 0.448 66 D N -0.186 120.260 120.400 0.077 0.000 2.312 66 D HA -0.010 4.630 4.640 0.000 0.000 0.229 66 D C 0.556 176.919 176.300 0.106 0.000 1.337 66 D CA -0.224 53.799 54.000 0.039 0.000 0.964 66 D CB 1.183 41.993 40.800 0.017 0.000 1.456 66 D HN -0.121 nan 8.370 nan 0.000 0.547 67 V N 1.839 121.746 119.914 -0.012 0.000 2.913 67 V HA -0.033 4.088 4.120 0.000 0.000 0.260 67 V C 1.540 177.701 176.094 0.113 0.000 1.098 67 V CA 1.075 63.400 62.300 0.042 0.000 1.121 67 V CB -0.485 31.182 31.823 -0.260 0.000 0.714 67 V HN 0.326 nan 8.190 nan 0.000 0.487 68 K N -0.414 119.969 120.400 -0.028 0.000 2.426 68 K HA 0.162 4.482 4.320 0.000 0.000 0.193 68 K C 0.991 177.526 176.600 -0.110 0.000 1.028 68 K CA -0.154 56.074 56.287 -0.099 0.000 1.047 68 K CB 0.079 32.417 32.500 -0.270 0.000 0.821 68 K HN 0.467 nan 8.250 nan 0.000 0.513 69 Q N 0.978 120.705 119.800 -0.123 0.000 2.443 69 Q HA 0.090 4.430 4.340 0.000 0.000 0.232 69 Q C -0.328 175.445 176.000 -0.380 0.000 1.026 69 Q CA 0.701 56.306 55.803 -0.330 0.000 0.924 69 Q CB 1.185 29.562 28.738 -0.602 0.000 1.256 69 Q HN -0.050 nan 8.270 nan 0.000 0.519 70 T N 2.663 116.949 114.554 -0.447 0.000 2.772 70 T HA 0.465 4.815 4.350 0.000 0.000 0.288 70 T C -0.909 173.559 174.700 -0.386 0.000 0.994 70 T CA -0.290 61.634 62.100 -0.292 0.000 0.951 70 T CB 0.039 68.804 68.868 -0.172 0.000 0.933 70 T HN 0.223 nan 8.240 nan 0.000 0.447 71 Y N 2.289 122.557 120.300 -0.053 0.000 2.457 71 Y HA 0.704 5.254 4.550 0.001 0.000 0.333 71 Y C 0.002 175.968 175.900 0.109 0.000 1.119 71 Y CA -1.458 56.649 58.100 0.012 0.000 1.143 71 Y CB 1.196 39.690 38.460 0.056 0.000 1.230 71 Y HN 0.273 nan 8.280 nan 0.000 0.469 72 L N 1.884 123.307 121.223 0.334 0.000 2.422 72 L HA 0.896 5.236 4.340 0.000 0.000 0.264 72 L C -1.211 175.962 176.870 0.504 0.000 0.984 72 L CA -0.572 54.517 54.840 0.414 0.000 0.819 72 L CB 1.703 43.941 42.059 0.299 0.000 1.330 72 L HN 0.823 nan 8.230 nan 0.000 0.410 73 A N 4.832 127.966 122.820 0.524 0.000 2.485 73 A HA 0.985 5.306 4.320 0.000 0.000 0.292 73 A C -1.164 176.537 177.584 0.195 0.000 1.147 73 A CA -0.705 51.548 52.037 0.361 0.000 0.750 73 A CB 1.974 21.078 19.000 0.172 0.000 1.331 73 A HN 0.775 nan 8.150 nan 0.000 0.419 74 R N -0.392 120.101 120.500 -0.013 0.000 2.626 74 R HA 0.681 5.021 4.340 0.000 0.000 0.274 74 R C -2.145 173.949 176.300 -0.343 0.000 1.031 74 R CA -0.716 55.316 56.100 -0.114 0.000 0.898 74 R CB 1.517 31.761 30.300 -0.094 0.000 1.222 74 R HN 0.347 nan 8.270 nan 0.000 0.455 75 V N 3.331 123.060 119.914 -0.309 0.000 2.357 75 V HA 0.425 4.545 4.120 0.000 0.000 0.284 75 V C -0.675 175.365 176.094 -0.090 0.000 1.018 75 V CA -0.624 61.371 62.300 -0.508 0.000 0.841 75 V CB 0.977 32.186 31.823 -1.022 0.000 0.991 75 V HN 0.521 nan 8.190 nan 0.000 0.437 76 F N 2.146 121.933 119.950 -0.271 0.000 2.396 76 F HA 0.507 5.035 4.527 0.000 0.000 0.343 76 F C 0.896 176.528 175.800 -0.281 0.000 1.104 76 F CA -0.896 56.917 58.000 -0.311 0.000 1.161 76 F CB 1.498 40.195 39.000 -0.504 0.000 1.146 76 F HN 0.358 nan 8.300 nan 0.000 0.522 77 S N 3.366 118.986 115.700 -0.133 0.000 2.451 77 S HA 0.618 5.088 4.470 0.000 0.000 0.301 77 S C -1.218 173.208 174.600 -0.290 0.000 1.116 77 S CA -0.470 57.659 58.200 -0.119 0.000 1.093 77 S CB 0.710 63.907 63.200 -0.004 0.000 1.017 77 S HN 0.408 nan 8.310 nan 0.000 0.482 78 Y N 1.922 122.233 120.300 0.018 0.000 2.425 78 Y HA 0.414 4.964 4.550 0.000 0.000 0.344 78 Y C -2.463 173.429 175.900 -0.014 0.000 0.969 78 Y CA -2.559 55.565 58.100 0.040 0.000 1.052 78 Y CB 1.719 40.263 38.460 0.141 0.000 1.215 78 Y HN 0.449 nan 8.280 nan 0.000 0.451 79 P HA 0.126 nan 4.420 nan 0.000 0.271 79 P C -0.874 176.453 177.300 0.045 0.000 1.218 79 P CA -0.358 62.782 63.100 0.067 0.000 0.780 79 P CB 0.670 32.401 31.700 0.051 0.000 0.901 80 A N 2.205 125.033 122.820 0.013 0.000 2.520 80 A HA 0.452 4.773 4.320 0.000 0.000 0.245 80 A C 1.414 178.983 177.584 -0.025 0.000 1.072 80 A CA 1.075 53.108 52.037 -0.007 0.000 0.761 80 A CB -1.359 17.637 19.000 -0.007 0.000 1.004 80 A HN 0.818 nan 8.150 nan 0.000 0.499 81 G N 2.352 111.118 108.800 -0.056 0.000 2.796 81 G HA2 -0.145 3.815 3.960 0.000 0.000 0.198 81 G HA3 -0.145 3.815 3.960 0.000 0.000 0.198 81 G C 0.132 174.961 174.900 -0.119 0.000 1.062 81 G CA 0.192 45.251 45.100 -0.070 0.000 0.752 81 G HN 0.792 nan 8.290 nan 0.000 0.487 91 E N 3.490 123.661 120.200 -0.048 0.000 2.415 91 E HA 0.164 4.515 4.350 0.000 0.000 0.260 91 E C -1.379 175.139 176.600 -0.135 0.000 1.016 91 E CA -0.766 55.564 56.400 -0.117 0.000 0.924 91 E CB 1.251 30.891 29.700 -0.100 0.000 0.961 91 E HN 0.433 nan 8.360 nan 0.000 0.459 92 P HA 0.083 nan 4.420 nan 0.000 0.274 92 P C -0.501 176.677 177.300 -0.204 0.000 1.246 92 P CA -0.611 62.312 63.100 -0.296 0.000 0.795 92 P CB 0.744 32.054 31.700 -0.651 0.000 1.006 93 L N 1.940 123.072 121.223 -0.153 0.000 2.426 93 L HA 0.224 4.564 4.340 0.000 0.000 0.271 93 L C -0.003 176.852 176.870 -0.025 0.000 1.169 93 L CA 0.308 55.089 54.840 -0.099 0.000 0.836 93 L CB -0.613 41.401 42.059 -0.076 0.000 1.112 93 L HN 0.464 nan 8.230 nan 0.000 0.465 94 Y N 1.039 121.263 120.300 -0.126 0.000 2.656 94 Y HA 0.767 5.317 4.550 0.000 0.000 0.334 94 Y C -1.215 174.667 175.900 -0.030 0.000 1.179 94 Y CA -1.441 56.630 58.100 -0.048 0.000 1.050 94 Y CB 1.259 39.746 38.460 0.044 0.000 1.308 94 Y HN 0.518 nan 8.280 nan 0.000 0.456 95 E N 1.331 121.590 120.200 0.098 0.000 2.292 95 E HA 0.437 4.787 4.350 0.000 0.000 0.272 95 E C -1.787 174.882 176.600 0.116 0.000 0.881 95 E CA -0.680 55.726 56.400 0.010 0.000 0.754 95 E CB 1.273 30.962 29.700 -0.019 0.000 1.201 95 E HN 0.657 nan 8.360 nan 0.000 0.425 96 N N 1.251 120.034 118.700 0.139 0.000 2.515 96 N HA 0.297 5.037 4.740 0.000 0.000 0.279 96 N C -0.544 175.040 175.510 0.124 0.000 1.164 96 N CA -0.202 52.955 53.050 0.178 0.000 0.982 96 N CB 1.368 39.990 38.487 0.224 0.000 1.170 96 N HN 0.593 nan 8.380 nan 0.000 0.474 97 S N 0.571 116.362 115.700 0.152 0.000 2.730 97 S HA 0.647 5.117 4.470 0.000 0.000 0.284 97 S C -2.590 172.199 174.600 0.316 0.000 1.153 97 S CA -1.161 57.129 58.200 0.150 0.000 0.995 97 S CB 1.245 64.475 63.200 0.050 0.000 1.058 97 S HN 0.224 nan 8.310 nan 0.000 0.552 98 P HA 0.266 nan 4.420 nan 0.000 0.274 98 P C -0.423 177.193 177.300 0.527 0.000 1.246 98 P CA -0.436 62.908 63.100 0.408 0.000 0.795 98 P CB 0.291 32.244 31.700 0.422 0.000 1.006 99 E N 0.316 120.704 120.200 0.313 0.000 2.392 99 E HA 0.285 4.635 4.350 0.000 0.000 0.259 99 E C -0.923 175.748 176.600 0.117 0.000 1.108 99 E CA 0.156 56.692 56.400 0.227 0.000 0.916 99 E CB 0.357 30.128 29.700 0.119 0.000 0.989 99 E HN 0.310 nan 8.360 nan 0.000 0.432 100 F N 0.680 120.467 119.950 -0.272 0.000 2.585 100 F HA 0.222 4.749 4.527 0.000 0.000 0.319 100 F C -1.062 174.589 175.800 -0.249 0.000 1.165 100 F CA -0.460 57.202 58.000 -0.563 0.000 0.949 100 F CB 1.788 39.764 39.000 -1.706 0.000 1.218 100 F HN 0.130 nan 8.300 nan 0.000 0.453 101 T N 8.318 122.420 114.554 -0.753 0.000 2.947 101 T HA 0.242 4.592 4.350 0.000 0.000 0.337 101 T C -2.080 172.186 174.700 -0.723 0.000 1.139 101 T CA -1.267 60.550 62.100 -0.472 0.000 0.992 101 T CB 1.286 70.011 68.868 -0.238 0.000 1.043 101 T HN 0.334 nan 8.240 nan 0.000 0.498 102 P HA -0.207 nan 4.420 nan 0.000 0.217 102 P C 1.109 178.461 177.300 0.087 0.000 1.162 102 P CA 1.064 64.025 63.100 -0.231 0.000 0.901 102 P CB 0.044 31.947 31.700 0.337 0.000 0.793 103 Y N -0.222 120.149 120.300 0.119 0.000 2.207 103 Y HA -0.161 4.389 4.550 0.001 0.000 0.287 103 Y C 1.978 177.965 175.900 0.144 0.000 1.156 103 Y CA 1.472 59.673 58.100 0.168 0.000 1.182 103 Y CB -0.607 37.858 38.460 0.008 0.000 0.979 103 Y HN -0.160 nan 8.280 nan 0.000 0.521 104 L N -0.905 120.381 121.223 0.106 0.000 2.477 104 L HA 0.021 4.361 4.340 0.000 0.000 0.220 104 L C 1.340 178.162 176.870 -0.081 0.000 1.106 104 L CA 0.808 55.664 54.840 0.027 0.000 0.851 104 L CB -0.071 41.994 42.059 0.010 0.000 0.994 104 L HN 0.202 nan 8.230 nan 0.000 0.462 105 E N -1.619 118.463 120.200 -0.196 0.000 2.508 105 E HA 0.054 4.404 4.350 0.000 0.000 0.217 105 E C 0.576 177.147 176.600 -0.048 0.000 0.896 105 E CA -0.109 56.197 56.400 -0.156 0.000 1.118 105 E CB 0.762 30.312 29.700 -0.250 0.000 1.133 105 E HN 0.031 nan 8.360 nan 0.000 0.526 106 T N 1.767 116.256 114.554 -0.108 0.000 2.928 106 T HA 0.024 4.374 4.350 0.000 0.000 0.305 106 T C 0.229 174.844 174.700 -0.142 0.000 1.035 106 T CA -0.068 61.971 62.100 -0.101 0.000 1.145 106 T CB 0.143 68.725 68.868 -0.475 0.000 0.963 106 T HN 0.023 nan 8.240 nan 0.000 0.545 107 N N 3.956 122.609 118.700 -0.079 0.000 2.479 107 N HA 0.128 4.868 4.740 0.000 0.000 0.257 107 N C -0.269 175.159 175.510 -0.136 0.000 1.232 107 N CA -0.107 52.892 53.050 -0.085 0.000 0.920 107 N CB 0.655 39.121 38.487 -0.035 0.000 1.105 107 N HN 0.539 nan 8.380 nan 0.000 0.444 108 L N 1.337 122.474 121.223 -0.143 0.000 2.290 108 L HA 0.276 4.617 4.340 0.000 0.000 0.284 108 L C 1.456 178.284 176.870 -0.069 0.000 1.078 108 L CA -0.645 54.104 54.840 -0.150 0.000 0.815 108 L CB 0.717 42.651 42.059 -0.208 0.000 1.162 108 L HN 0.489 nan 8.230 nan 0.000 0.435 109 G N 2.020 110.799 108.800 -0.035 0.000 2.636 109 G HA2 0.065 4.025 3.960 0.000 0.000 0.246 109 G HA3 0.065 4.025 3.960 0.000 0.000 0.246 109 G C -0.354 174.561 174.900 0.024 0.000 1.216 109 G CA -0.385 44.714 45.100 -0.001 0.000 0.854 109 G HN 0.684 nan 8.290 nan 0.000 0.572 110 Q N 0.802 120.619 119.800 0.028 0.000 2.289 110 Q HA 0.185 4.526 4.340 0.000 0.000 0.273 110 Q C -2.023 174.013 176.000 0.059 0.000 1.029 110 Q CA -1.154 54.675 55.803 0.044 0.000 0.896 110 Q CB 0.741 29.502 28.738 0.038 0.000 1.182 110 Q HN 0.228 nan 8.270 nan 0.000 0.385 111 P HA 0.268 nan 4.420 nan 0.000 0.277 111 P C -1.225 176.101 177.300 0.043 0.000 1.271 111 P CA -0.452 62.695 63.100 0.080 0.000 0.795 111 P CB 1.102 32.880 31.700 0.130 0.000 1.101 112 T N 0.560 115.120 114.554 0.010 0.000 2.881 112 T HA 0.448 4.798 4.350 0.000 0.000 0.290 112 T C 0.039 174.734 174.700 -0.007 0.000 1.000 112 T CA -0.413 61.694 62.100 0.013 0.000 0.978 112 T CB 0.416 69.290 68.868 0.009 0.000 0.997 112 T HN 0.188 nan 8.240 nan 0.000 0.443 113 I N 3.470 124.055 120.570 0.026 0.000 2.494 113 I HA 0.065 4.235 4.170 0.000 0.000 0.289 113 I C 1.864 177.988 176.117 0.013 0.000 1.106 113 I CA 0.029 61.349 61.300 0.032 0.000 1.369 113 I CB 0.944 39.010 38.000 0.111 0.000 1.410 113 I HN 0.780 nan 8.210 nan 0.000 0.523 114 Q N 5.210 124.990 119.800 -0.033 0.000 2.083 114 Q HA -0.096 4.245 4.340 0.000 0.000 0.198 114 Q C 0.339 176.282 176.000 -0.096 0.000 0.969 114 Q CA 1.243 57.011 55.803 -0.058 0.000 0.838 114 Q CB 0.401 29.096 28.738 -0.073 0.000 0.900 114 Q HN 0.861 nan 8.270 nan 0.000 0.436 115 S N -1.804 113.830 115.700 -0.110 0.000 2.643 115 S HA 0.527 4.998 4.470 0.000 0.000 0.266 115 S C -1.399 173.097 174.600 -0.173 0.000 1.130 115 S CA -0.911 57.136 58.200 -0.256 0.000 0.817 115 S CB 0.729 63.788 63.200 -0.235 0.000 1.107 115 S HN 0.340 nan 8.310 nan 0.000 0.471 116 F N -0.899 118.987 119.950 -0.105 0.000 2.588 116 F HA 0.855 5.382 4.527 0.000 0.000 0.314 116 F C -0.790 174.949 175.800 -0.102 0.000 1.134 116 F CA -0.691 57.205 58.000 -0.173 0.000 0.961 116 F CB 1.557 40.395 39.000 -0.271 0.000 1.239 116 F HN 0.875 nan 8.300 nan 0.000 0.448 117 E N 2.154 122.385 120.200 0.052 0.000 2.234 117 E HA 0.268 4.618 4.350 0.000 0.000 0.266 117 E C -1.522 175.098 176.600 0.034 0.000 0.877 117 E CA -0.998 55.416 56.400 0.024 0.000 0.758 117 E CB 2.047 31.726 29.700 -0.035 0.000 1.170 117 E HN 0.795 nan 8.360 nan 0.000 0.415 118 Q N 3.499 123.330 119.800 0.052 0.000 2.402 118 Q HA 0.214 4.555 4.340 0.000 0.000 0.238 118 Q C -1.467 174.535 176.000 0.002 0.000 1.126 118 Q CA -0.263 55.555 55.803 0.025 0.000 0.904 118 Q CB 0.550 29.315 28.738 0.045 0.000 1.357 118 Q HN 0.248 nan 8.270 nan 0.000 0.491 119 V N 4.874 124.779 119.914 -0.015 0.000 2.304 119 V HA 0.698 4.818 4.120 0.000 0.000 0.269 119 V C 1.157 177.241 176.094 -0.016 0.000 1.036 119 V CA 0.182 62.472 62.300 -0.017 0.000 0.840 119 V CB -0.217 31.591 31.823 -0.025 0.000 1.036 119 V HN 1.002 nan 8.190 nan 0.000 0.466 120 G N 4.904 113.699 108.800 -0.009 0.000 2.536 120 G HA2 -0.328 3.632 3.960 0.000 0.000 0.277 120 G HA3 -0.328 3.632 3.960 0.000 0.000 0.277 120 G C 0.794 175.691 174.900 -0.006 0.000 1.155 120 G CA 0.537 45.633 45.100 -0.007 0.000 0.960 120 G HN 0.971 nan 8.290 nan 0.000 0.544 121 T N 1.443 115.991 114.554 -0.009 0.000 3.176 121 T HA 0.507 4.857 4.350 0.000 0.000 0.263 121 T C 0.501 175.184 174.700 -0.029 0.000 1.021 121 T CA 1.166 63.261 62.100 -0.009 0.000 0.905 121 T CB -0.433 68.436 68.868 0.000 0.000 1.057 121 T HN 0.577 nan 8.240 nan 0.000 0.558 122 K N 0.005 120.380 120.400 -0.041 0.000 2.433 122 K HA 0.742 5.063 4.320 0.000 0.000 0.252 122 K C -1.485 175.066 176.600 -0.083 0.000 1.015 122 K CA -1.000 55.244 56.287 -0.070 0.000 0.860 122 K CB 2.659 35.125 32.500 -0.056 0.000 1.359 122 K HN -0.132 nan 8.250 nan 0.000 0.452 123 V N 1.529 121.364 119.914 -0.131 0.000 2.487 123 V HA 0.243 4.363 4.120 0.000 0.000 0.298 123 V C -0.591 175.409 176.094 -0.158 0.000 1.028 123 V CA -0.962 61.257 62.300 -0.134 0.000 0.860 123 V CB 1.576 33.287 31.823 -0.187 0.000 0.991 123 V HN 0.722 nan 8.190 nan 0.000 0.427 124 N N 3.776 122.412 118.700 -0.107 0.000 2.426 124 N HA 0.463 5.203 4.740 0.000 0.000 0.275 124 N C -1.330 174.108 175.510 -0.120 0.000 1.019 124 N CA -0.217 52.775 53.050 -0.097 0.000 0.941 124 N CB 1.930 40.378 38.487 -0.065 0.000 1.123 124 N HN 0.409 nan 8.380 nan 0.000 0.486 125 V N 2.868 122.708 119.914 -0.123 0.000 2.409 125 V HA 0.336 4.456 4.120 0.000 0.000 0.291 125 V C 0.023 176.117 176.094 0.000 0.000 1.020 125 V CA -0.604 61.616 62.300 -0.133 0.000 0.848 125 V CB 1.497 33.112 31.823 -0.347 0.000 0.990 125 V HN 0.623 nan 8.190 nan 0.000 0.430 126 T N 4.363 118.893 114.554 -0.039 0.000 2.779 126 T HA 0.528 4.878 4.350 0.000 0.000 0.280 126 T C -0.205 174.446 174.700 -0.081 0.000 0.987 126 T CA -0.358 61.701 62.100 -0.069 0.000 0.966 126 T CB 1.636 70.452 68.868 -0.087 0.000 0.933 126 T HN 0.347 nan 8.240 nan 0.000 0.442 127 V N 3.496 123.319 119.914 -0.153 0.000 2.465 127 V HA 0.269 4.390 4.120 0.000 0.000 0.279 127 V C 0.701 176.660 176.094 -0.226 0.000 1.045 127 V CA -0.850 61.307 62.300 -0.239 0.000 0.938 127 V CB 1.231 32.717 31.823 -0.561 0.000 0.986 127 V HN 0.873 nan 8.190 nan 0.000 0.467 128 E N 3.289 123.399 120.200 -0.150 0.000 2.414 128 E HA -0.011 4.340 4.350 0.000 0.000 0.263 128 E C -0.521 176.024 176.600 -0.091 0.000 1.000 128 E CA -0.642 55.702 56.400 -0.093 0.000 0.914 128 E CB 0.516 30.185 29.700 -0.051 0.000 0.948 128 E HN 0.635 nan 8.360 nan 0.000 0.444 129 D N 4.266 124.642 120.400 -0.040 0.000 2.487 129 D HA -0.023 4.617 4.640 0.000 0.000 0.243 129 D C -0.468 175.864 176.300 0.053 0.000 1.154 129 D CA 0.689 54.699 54.000 0.018 0.000 0.876 129 D CB 0.535 41.357 40.800 0.036 0.000 1.161 129 D HN 0.385 nan 8.370 nan 0.000 0.478 130 E N 2.200 122.468 120.200 0.115 0.000 2.152 130 E HA 0.107 4.458 4.350 0.000 0.000 0.285 130 E C 0.391 177.065 176.600 0.123 0.000 1.043 130 E CA -0.427 56.046 56.400 0.121 0.000 0.839 130 E CB 1.022 30.829 29.700 0.178 0.000 1.069 130 E HN 0.351 nan 8.360 nan 0.000 0.399 131 R N 1.212 121.762 120.500 0.083 0.000 2.459 131 R HA 0.371 4.711 4.340 0.000 0.000 0.281 131 R C 0.115 176.465 176.300 0.084 0.000 1.050 131 R CA -0.527 55.627 56.100 0.090 0.000 1.055 131 R CB 0.793 31.127 30.300 0.057 0.000 1.045 131 R HN 0.356 nan 8.270 nan 0.000 0.495 132 T N -0.740 113.906 114.554 0.154 0.000 2.905 132 T HA 0.270 4.620 4.350 0.000 0.000 0.283 132 T C 0.911 175.725 174.700 0.190 0.000 1.031 132 T CA -1.166 61.063 62.100 0.216 0.000 1.002 132 T CB 1.019 70.129 68.868 0.404 0.000 1.200 132 T HN 0.393 nan 8.240 nan 0.000 0.560 133 L N 0.750 122.123 121.223 0.249 0.000 2.599 133 L HA 0.231 4.572 4.340 0.000 0.000 0.230 133 L C 0.470 177.556 176.870 0.360 0.000 1.141 133 L CA 0.442 55.451 54.840 0.282 0.000 0.877 133 L CB -0.520 41.670 42.059 0.219 0.000 1.009 133 L HN 0.524 nan 8.230 nan 0.000 0.447 134 V N 1.791 121.847 119.914 0.236 0.000 2.470 134 V HA 0.078 4.198 4.120 0.000 0.000 0.276 134 V C 0.701 176.865 176.094 0.117 0.000 1.040 134 V CA -0.355 61.991 62.300 0.076 0.000 1.008 134 V CB 0.650 32.412 31.823 -0.102 0.000 0.990 134 V HN 0.466 nan 8.190 nan 0.000 0.477 135 R N 4.262 124.762 120.500 0.001 0.000 2.575 135 R HA 0.454 4.794 4.340 0.000 0.000 0.281 135 R C 0.060 176.281 176.300 -0.131 0.000 1.272 135 R CA -0.652 55.354 56.100 -0.157 0.000 1.417 135 R CB 0.660 30.675 30.300 -0.473 0.000 1.121 135 R HN 0.552 nan 8.270 nan 0.000 0.583 136 R N 2.181 122.634 120.500 -0.080 0.000 2.590 136 R HA -0.008 4.332 4.340 0.000 0.000 0.274 136 R C -0.405 175.850 176.300 -0.075 0.000 1.061 136 R CA -0.048 56.013 56.100 -0.067 0.000 1.081 136 R CB 0.440 30.714 30.300 -0.043 0.000 0.984 136 R HN 0.645 nan 8.270 nan 0.000 0.448 137 N N 2.860 121.521 118.700 -0.064 0.000 2.718 137 N HA -0.335 4.405 4.740 0.000 0.000 0.268 137 N C 0.433 175.901 175.510 -0.070 0.000 0.965 137 N CA 1.743 54.758 53.050 -0.058 0.000 0.817 137 N CB -1.158 37.304 38.487 -0.041 0.000 0.914 137 N HN 0.989 nan 8.380 nan 0.000 0.558 138 N N -4.576 114.064 118.700 -0.100 0.000 2.915 138 N HA -0.259 4.481 4.740 0.000 0.000 0.192 138 N C -0.410 174.987 175.510 -0.187 0.000 1.128 138 N CA 1.833 54.809 53.050 -0.124 0.000 1.079 138 N CB -1.245 37.194 38.487 -0.079 0.000 0.964 138 N HN 0.507 nan 8.380 nan 0.000 0.561 139 T N -2.614 111.840 114.554 -0.167 0.000 2.950 139 T HA 0.658 5.008 4.350 0.000 0.000 0.288 139 T C -0.182 174.388 174.700 -0.217 0.000 1.035 139 T CA -0.707 61.287 62.100 -0.175 0.000 1.028 139 T CB 0.971 69.812 68.868 -0.045 0.000 1.109 139 T HN 0.171 nan 8.240 nan 0.000 0.514 140 F N 1.143 121.105 119.950 0.020 0.000 2.438 140 F HA 0.400 4.927 4.527 0.000 0.000 0.356 140 F C 0.626 176.447 175.800 0.034 0.000 1.099 140 F CA -1.125 56.893 58.000 0.030 0.000 1.185 140 F CB 0.372 39.397 39.000 0.042 0.000 1.115 140 F HN 0.331 nan 8.300 nan 0.000 0.526 141 L N 3.290 124.646 121.223 0.221 0.000 2.417 141 L HA 0.266 4.606 4.340 0.000 0.000 0.268 141 L C 0.708 177.684 176.870 0.178 0.000 1.158 141 L CA -0.517 54.410 54.840 0.144 0.000 0.819 141 L CB 0.953 43.061 42.059 0.082 0.000 1.112 141 L HN 0.723 nan 8.230 nan 0.000 0.458 142 S N 2.082 117.872 115.700 0.151 0.000 2.655 142 S HA 0.256 4.726 4.470 0.000 0.000 0.265 142 S C 1.074 175.802 174.600 0.214 0.000 1.240 142 S CA -0.771 57.529 58.200 0.167 0.000 0.986 142 S CB 1.007 64.290 63.200 0.139 0.000 0.985 142 S HN 0.600 nan 8.310 nan 0.000 0.562 143 L N 0.217 121.591 121.223 0.252 0.000 2.093 143 L HA -0.056 4.285 4.340 0.000 0.000 0.208 143 L C 3.064 180.142 176.870 0.348 0.000 1.085 143 L CA 1.539 56.588 54.840 0.348 0.000 0.755 143 L CB -0.440 41.773 42.059 0.255 0.000 0.904 143 L HN 0.820 nan 8.230 nan 0.000 0.435 144 R N 0.013 120.659 120.500 0.243 0.000 2.092 144 R HA -0.168 4.172 4.340 0.000 0.000 0.231 144 R C 1.815 178.216 176.300 0.168 0.000 1.119 144 R CA 1.520 57.740 56.100 0.199 0.000 0.970 144 R CB -0.041 30.358 30.300 0.165 0.000 0.864 144 R HN 0.301 nan 8.270 nan 0.000 0.440 145 D N -0.257 120.228 120.400 0.142 0.000 2.123 145 D HA -0.140 4.501 4.640 0.000 0.000 0.196 145 D C 1.837 178.183 176.300 0.076 0.000 0.992 145 D CA 1.336 55.391 54.000 0.092 0.000 0.833 145 D CB -0.024 40.822 40.800 0.076 0.000 0.954 145 D HN 0.124 nan 8.370 nan 0.000 0.455 146 V N -0.091 119.881 119.914 0.096 0.000 2.346 146 V HA -0.136 3.984 4.120 0.000 0.000 0.244 146 V C 2.008 178.100 176.094 -0.003 0.000 1.037 146 V CA 1.183 63.477 62.300 -0.010 0.000 1.029 146 V CB -0.448 31.324 31.823 -0.086 0.000 0.663 146 V HN 0.055 nan 8.190 nan 0.000 0.454 147 F N 0.203 120.254 119.950 0.169 0.000 2.473 147 F HA 0.419 4.947 4.527 0.001 0.000 0.294 147 F C 1.931 177.813 175.800 0.136 0.000 1.103 147 F CA 0.820 58.920 58.000 0.167 0.000 1.442 147 F CB -0.650 38.346 39.000 -0.007 0.000 1.097 147 F HN 0.289 nan 8.300 nan 0.000 0.547 148 G N 1.610 110.555 108.800 0.241 0.000 2.622 148 G HA2 -0.470 3.491 3.960 0.000 0.000 0.307 148 G HA3 -0.470 3.491 3.960 0.000 0.000 0.307 148 G C 1.323 176.300 174.900 0.129 0.000 1.226 148 G CA 0.725 45.913 45.100 0.146 0.000 0.997 148 G HN 0.443 nan 8.290 nan 0.000 0.551 149 K N 0.478 120.938 120.400 0.100 0.000 2.360 149 K HA -0.038 4.282 4.320 0.000 0.000 0.201 149 K C 1.432 178.078 176.600 0.078 0.000 1.046 149 K CA 2.072 58.401 56.287 0.070 0.000 0.945 149 K CB -0.108 32.425 32.500 0.054 0.000 0.750 149 K HN 0.369 nan 8.250 nan 0.000 0.464 150 D N 0.926 121.415 120.400 0.148 0.000 2.312 150 D HA -0.015 4.625 4.640 0.000 0.000 0.211 150 D C 0.150 176.454 176.300 0.008 0.000 0.964 150 D CA 0.495 54.583 54.000 0.146 0.000 0.877 150 D CB 0.072 41.080 40.800 0.346 0.000 0.924 150 D HN 0.202 nan 8.370 nan 0.000 0.515 151 L N 1.125 122.339 121.223 -0.015 0.000 2.307 151 L HA 0.431 4.772 4.340 0.000 0.000 0.284 151 L C -0.517 176.236 176.870 -0.196 0.000 1.023 151 L CA -0.708 54.009 54.840 -0.205 0.000 0.810 151 L CB 1.165 43.098 42.059 -0.210 0.000 1.231 151 L HN -0.064 nan 8.230 nan 0.000 0.423 152 I N 0.892 121.294 120.570 -0.280 0.000 3.042 152 I HA 0.582 4.752 4.170 0.000 0.000 0.310 152 I C -1.705 174.212 176.117 -0.332 0.000 1.117 152 I CA -0.813 60.368 61.300 -0.199 0.000 1.003 152 I CB 2.268 40.218 38.000 -0.084 0.000 1.228 152 I HN 0.523 nan 8.210 nan 0.000 0.443 153 Y N 1.141 121.415 120.300 -0.043 0.000 2.429 153 Y HA 0.646 5.196 4.550 0.000 0.000 0.342 153 Y C 0.311 176.352 175.900 0.235 0.000 1.004 153 Y CA -0.470 57.660 58.100 0.050 0.000 1.075 153 Y CB 2.364 40.842 38.460 0.030 0.000 1.214 153 Y HN 0.716 nan 8.280 nan 0.000 0.455 154 T N 1.139 115.908 114.554 0.357 0.000 2.885 154 T HA 0.695 5.046 4.350 0.000 0.000 0.285 154 T C -1.452 173.237 174.700 -0.020 0.000 1.019 154 T CA -0.808 61.417 62.100 0.210 0.000 1.010 154 T CB 1.623 70.474 68.868 -0.029 0.000 1.022 154 T HN 0.458 nan 8.240 nan 0.000 0.466 155 L N 2.769 123.835 121.223 -0.261 0.000 2.356 155 L HA 0.621 4.961 4.340 0.000 0.000 0.277 155 L C -1.902 174.965 176.870 -0.006 0.000 0.996 155 L CA -0.826 53.738 54.840 -0.459 0.000 0.822 155 L CB 1.187 42.526 42.059 -1.202 0.000 1.256 155 L HN 0.705 nan 8.230 nan 0.000 0.413 156 Y N 6.022 126.399 120.300 0.128 0.000 2.342 156 Y HA 0.545 5.095 4.550 0.000 0.000 0.338 156 Y C -0.588 175.498 175.900 0.310 0.000 0.965 156 Y CA -0.965 57.263 58.100 0.214 0.000 1.159 156 Y CB 0.749 39.347 38.460 0.230 0.000 1.157 156 Y HN 0.575 nan 8.280 nan 0.000 0.486 157 Y N 1.086 121.576 120.300 0.316 0.000 2.581 157 Y HA 0.857 5.408 4.550 0.000 0.000 0.345 157 Y C -1.284 174.793 175.900 0.294 0.000 1.036 157 Y CA -2.413 55.767 58.100 0.135 0.000 1.042 157 Y CB 1.315 39.905 38.460 0.216 0.000 1.289 157 Y HN 0.531 nan 8.280 nan 0.000 0.471 167 T N 0.682 115.210 114.554 -0.043 0.000 2.916 167 T HA 0.773 5.123 4.350 0.000 0.000 0.298 167 T C -1.414 173.481 174.700 0.325 0.000 1.031 167 T CA -0.397 61.842 62.100 0.231 0.000 0.993 167 T CB 2.033 71.037 68.868 0.227 0.000 1.045 167 T HN 0.232 nan 8.240 nan 0.000 0.454 168 A N 3.086 126.096 122.820 0.316 0.000 2.454 168 A HA 0.904 5.224 4.320 0.000 0.000 0.302 168 A C -1.158 176.624 177.584 0.330 0.000 1.079 168 A CA -0.910 51.298 52.037 0.284 0.000 0.731 168 A CB 1.507 20.638 19.000 0.219 0.000 1.299 168 A HN 0.701 nan 8.150 nan 0.000 0.413 169 K N 0.256 120.879 120.400 0.371 0.000 2.464 169 K HA 0.700 5.020 4.320 0.000 0.000 0.253 169 K C -1.247 175.476 176.600 0.204 0.000 0.933 169 K CA -0.527 55.969 56.287 0.349 0.000 0.801 169 K CB 2.444 35.054 32.500 0.183 0.000 1.271 169 K HN 0.675 nan 8.250 nan 0.000 0.430 170 T N 0.141 114.712 114.554 0.029 0.000 2.909 170 T HA 0.272 4.622 4.350 0.000 0.000 0.299 170 T C -0.161 174.477 174.700 -0.104 0.000 1.073 170 T CA -0.633 61.364 62.100 -0.172 0.000 0.999 170 T CB 1.032 69.533 68.868 -0.610 0.000 1.098 170 T HN 0.476 nan 8.240 nan 0.000 0.477 171 N N 1.534 120.187 118.700 -0.078 0.000 2.336 171 N HA 0.114 4.854 4.740 0.000 0.000 0.189 171 N C 0.975 176.464 175.510 -0.035 0.000 1.113 171 N CA 0.484 53.509 53.050 -0.041 0.000 0.858 171 N CB 0.386 38.859 38.487 -0.022 0.000 0.970 171 N HN 0.853 nan 8.380 nan 0.000 0.471 172 T N -2.518 111.990 114.554 -0.077 0.000 2.675 172 T HA 0.336 4.686 4.350 0.000 0.000 0.241 172 T C 0.422 175.086 174.700 -0.059 0.000 0.949 172 T CA -0.426 61.639 62.100 -0.059 0.000 1.077 172 T CB 0.547 69.357 68.868 -0.096 0.000 1.797 172 T HN -0.257 nan 8.240 nan 0.000 0.551 173 N N 0.466 119.088 118.700 -0.130 0.000 2.282 173 N HA 0.344 5.085 4.740 0.000 0.000 0.240 173 N C -0.960 174.351 175.510 -0.333 0.000 1.182 173 N CA -0.232 52.672 53.050 -0.243 0.000 0.874 173 N CB 0.574 38.941 38.487 -0.198 0.000 1.126 173 N HN 0.553 nan 8.380 nan 0.000 0.516 174 E N -0.260 119.710 120.200 -0.384 0.000 2.293 174 E HA 0.394 4.745 4.350 0.000 0.000 0.270 174 E C -1.169 175.153 176.600 -0.462 0.000 0.879 174 E CA -0.632 55.575 56.400 -0.321 0.000 0.756 174 E CB 1.843 31.441 29.700 -0.169 0.000 1.208 174 E HN -0.039 nan 8.360 nan 0.000 0.428 175 F N 1.874 121.745 119.950 -0.132 0.000 2.520 175 F HA 0.409 4.936 4.527 0.000 0.000 0.322 175 F C -0.309 175.388 175.800 -0.173 0.000 1.103 175 F CA -0.888 57.026 58.000 -0.144 0.000 0.926 175 F CB 1.473 40.355 39.000 -0.197 0.000 1.154 175 F HN 0.142 nan 8.300 nan 0.000 0.453 176 L N 6.291 127.539 121.223 0.041 0.000 2.353 176 L HA 0.587 4.927 4.340 0.000 0.000 0.270 176 L C -0.897 175.942 176.870 -0.052 0.000 1.003 176 L CA -0.453 54.366 54.840 -0.034 0.000 0.862 176 L CB 0.761 42.803 42.059 -0.029 0.000 1.221 176 L HN 0.686 nan 8.230 nan 0.000 0.430 177 I N 0.036 120.522 120.570 -0.140 0.000 2.750 177 I HA 0.549 4.719 4.170 0.000 0.000 0.308 177 I C -0.607 175.428 176.117 -0.136 0.000 1.016 177 I CA -0.890 60.309 61.300 -0.168 0.000 1.098 177 I CB 2.018 39.754 38.000 -0.441 0.000 1.279 177 I HN 0.290 nan 8.210 nan 0.000 0.454 178 D N 4.175 124.540 120.400 -0.059 0.000 2.264 178 D HA 0.453 5.093 4.640 0.000 0.000 0.250 178 D C -0.106 176.148 176.300 -0.078 0.000 1.113 178 D CA 0.032 54.010 54.000 -0.037 0.000 0.871 178 D CB 2.186 43.003 40.800 0.028 0.000 1.167 178 D HN 0.544 nan 8.370 nan 0.000 0.447 179 V N -0.831 119.005 119.914 -0.131 0.000 3.074 179 V HA 0.557 4.677 4.120 0.000 0.000 0.314 179 V C -0.357 175.742 176.094 0.007 0.000 1.117 179 V CA -1.049 61.110 62.300 -0.234 0.000 1.014 179 V CB 2.519 34.038 31.823 -0.506 0.000 1.057 179 V HN 0.196 nan 8.190 nan 0.000 0.438 180 D N 1.648 122.152 120.400 0.174 0.000 2.225 180 D HA 0.320 4.960 4.640 0.000 0.000 0.249 180 D C -0.309 176.073 176.300 0.136 0.000 1.052 180 D CA -0.432 53.669 54.000 0.168 0.000 0.909 180 D CB 1.279 42.203 40.800 0.206 0.000 1.186 180 D HN 0.537 nan 8.370 nan 0.000 0.431 181 K N 0.514 120.966 120.400 0.087 0.000 2.472 181 K HA 0.210 4.530 4.320 0.000 0.000 0.280 181 K C 1.032 177.679 176.600 0.077 0.000 1.028 181 K CA -0.169 56.158 56.287 0.067 0.000 1.045 181 K CB -0.525 32.004 32.500 0.048 0.000 0.902 181 K HN 0.729 nan 8.250 nan 0.000 0.478 182 G N 2.935 111.780 108.800 0.074 0.000 2.356 182 G HA2 -0.289 3.671 3.960 0.000 0.000 0.296 182 G HA3 -0.289 3.671 3.960 0.000 0.000 0.296 182 G C 0.335 175.285 174.900 0.084 0.000 1.022 182 G CA 0.292 45.435 45.100 0.071 0.000 0.961 182 G HN 0.722 nan 8.290 nan 0.000 0.510 183 E N -0.335 119.949 120.200 0.140 0.000 2.526 183 E HA 0.030 4.380 4.350 0.000 0.000 0.208 183 E C 0.619 177.281 176.600 0.103 0.000 0.997 183 E CA -0.460 56.014 56.400 0.124 0.000 0.961 183 E CB 0.159 29.950 29.700 0.152 0.000 1.030 183 E HN 0.501 nan 8.360 nan 0.000 0.483 184 N N 1.522 120.313 118.700 0.151 0.000 2.537 184 N HA -0.220 4.520 4.740 0.000 0.000 0.302 184 N C -1.220 174.284 175.510 -0.010 0.000 1.368 184 N CA 0.936 54.028 53.050 0.069 0.000 0.666 184 N CB -0.798 37.686 38.487 -0.004 0.000 1.006 184 N HN 0.152 nan 8.380 nan 0.000 0.507 185 Y N 0.490 120.565 120.300 -0.375 0.000 2.488 185 Y HA 0.528 5.078 4.550 0.000 0.000 0.325 185 Y C 0.936 176.077 175.900 -1.266 0.000 1.204 185 Y CA -0.901 56.800 58.100 -0.666 0.000 1.229 185 Y CB 1.170 39.298 38.460 -0.553 0.000 1.274 185 Y HN 0.422 nan 8.280 nan 0.000 0.493 186 c N 2.384 120.132 118.600 -1.420 0.000 2.456 186 c HA 0.742 5.313 4.570 0.000 0.000 0.325 186 c C -0.929 172.085 174.090 -1.793 0.000 1.217 186 c CA -1.032 54.306 56.329 -1.653 0.000 1.687 186 c CB -0.609 40.976 42.510 -1.541 0.000 2.270 186 c HN 0.570 nan 8.230 nan 0.000 0.499 187 F N 1.043 120.594 119.950 -0.665 0.000 2.620 187 F HA 0.778 5.305 4.527 0.000 0.000 0.320 187 F C 0.245 175.919 175.800 -0.209 0.000 1.069 187 F CA -0.697 57.060 58.000 -0.405 0.000 0.953 187 F CB 1.481 40.294 39.000 -0.310 0.000 1.322 187 F HN 0.459 nan 8.300 nan 0.000 0.479 188 S N 0.889 116.675 115.700 0.144 0.000 2.535 188 S HA 0.763 5.234 4.470 0.000 0.000 0.272 188 S C -1.579 173.057 174.600 0.060 0.000 1.149 188 S CA -0.635 57.657 58.200 0.153 0.000 0.888 188 S CB 1.312 64.679 63.200 0.279 0.000 1.110 188 S HN 1.054 nan 8.310 nan 0.000 0.463 189 V N 2.044 121.977 119.914 0.032 0.000 2.960 189 V HA 0.803 4.923 4.120 0.000 0.000 0.315 189 V C -1.037 175.075 176.094 0.029 0.000 1.087 189 V CA -0.606 61.690 62.300 -0.006 0.000 0.982 189 V CB 1.734 33.602 31.823 0.075 0.000 1.039 189 V HN 0.906 nan 8.190 nan 0.000 0.437 190 Q N 1.259 121.079 119.800 0.033 0.000 2.397 190 Q HA 0.782 5.122 4.340 0.000 0.000 0.275 190 Q C -0.688 175.390 176.000 0.131 0.000 1.090 190 Q CA -0.738 55.093 55.803 0.047 0.000 0.809 190 Q CB 2.496 31.188 28.738 -0.076 0.000 1.362 190 Q HN 1.248 nan 8.270 nan 0.000 0.431 191 A N 1.736 124.585 122.820 0.050 0.000 2.331 191 A HA 0.668 4.988 4.320 0.000 0.000 0.283 191 A C -0.686 176.741 177.584 -0.260 0.000 1.142 191 A CA -0.262 51.629 52.037 -0.243 0.000 0.812 191 A CB 0.567 19.449 19.000 -0.197 0.000 1.074 191 A HN 0.411 nan 8.150 nan 0.000 0.497 192 V N 3.488 123.188 119.914 -0.356 0.000 2.808 192 V HA 0.378 4.499 4.120 0.000 0.000 0.308 192 V C -0.902 175.002 176.094 -0.316 0.000 1.099 192 V CA -0.517 61.628 62.300 -0.258 0.000 0.920 192 V CB 1.969 33.703 31.823 -0.147 0.000 1.014 192 V HN 0.710 nan 8.190 nan 0.000 0.425 193 I N 5.112 125.509 120.570 -0.288 0.000 2.460 193 I HA 0.319 4.489 4.170 0.000 0.000 0.277 193 I C -1.829 174.202 176.117 -0.144 0.000 1.057 193 I CA -2.306 58.826 61.300 -0.279 0.000 1.179 193 I CB 1.232 38.999 38.000 -0.389 0.000 1.329 193 I HN 0.391 nan 8.210 nan 0.000 0.478 194 P HA -0.156 nan 4.420 nan 0.000 0.217 194 P C 1.664 178.950 177.300 -0.022 0.000 1.148 194 P CA 1.351 64.424 63.100 -0.045 0.000 0.828 194 P CB 0.301 31.984 31.700 -0.028 0.000 0.783 195 S N -1.615 114.079 115.700 -0.010 0.000 2.474 195 S HA -0.051 4.420 4.470 0.000 0.000 0.235 195 S C 1.058 175.663 174.600 0.009 0.000 0.997 195 S CA 0.366 58.574 58.200 0.014 0.000 0.949 195 S CB -0.716 62.512 63.200 0.047 0.000 0.766 195 S HN 0.082 nan 8.310 nan 0.000 0.517 196 R N 0.923 121.415 120.500 -0.013 0.000 2.641 196 R HA 0.287 4.628 4.340 0.000 0.000 0.269 196 R C 0.734 177.028 176.300 -0.011 0.000 1.074 196 R CA 0.540 56.631 56.100 -0.015 0.000 1.133 196 R CB 0.287 30.558 30.300 -0.048 0.000 1.029 196 R HN 0.244 nan 8.270 nan 0.000 0.488 197 T N -0.230 114.322 114.554 -0.004 0.000 3.040 197 T HA 0.111 4.461 4.350 0.000 0.000 0.252 197 T C 0.511 175.211 174.700 -0.000 0.000 1.064 197 T CA 0.194 62.295 62.100 0.001 0.000 1.110 197 T CB 0.524 69.397 68.868 0.007 0.000 0.921 197 T HN 0.208 nan 8.240 nan 0.000 0.480 198 V N 2.018 121.929 119.914 -0.005 0.000 2.925 198 V HA 0.434 4.555 4.120 0.000 0.000 0.311 198 V C 0.236 176.320 176.094 -0.016 0.000 1.104 198 V CA -1.296 61.002 62.300 -0.002 0.000 0.954 198 V CB 1.639 33.467 31.823 0.009 0.000 1.022 198 V HN 0.556 nan 8.190 nan 0.000 0.427 199 N N 1.683 120.375 118.700 -0.014 0.000 2.735 199 N HA -0.206 4.535 4.740 0.000 0.000 0.248 199 N C 1.297 176.768 175.510 -0.064 0.000 1.083 199 N CA 0.687 53.719 53.050 -0.029 0.000 0.703 199 N CB -0.144 38.329 38.487 -0.023 0.000 1.005 199 N HN 0.728 nan 8.380 nan 0.000 0.550 200 R N -0.011 120.455 120.500 -0.057 0.000 2.152 200 R HA -0.067 4.273 4.340 0.000 0.000 0.232 200 R C 0.475 176.708 176.300 -0.112 0.000 1.117 200 R CA 1.352 57.401 56.100 -0.084 0.000 0.981 200 R CB -0.019 30.249 30.300 -0.052 0.000 0.870 200 R HN 0.440 nan 8.270 nan 0.000 0.451 201 K N 0.183 120.534 120.400 -0.081 0.000 2.480 201 K HA 0.328 4.648 4.320 0.000 0.000 0.258 201 K C -0.566 175.997 176.600 -0.063 0.000 0.990 201 K CA -0.735 55.502 56.287 -0.083 0.000 0.857 201 K CB 1.790 34.264 32.500 -0.044 0.000 1.384 201 K HN -0.096 nan 8.250 nan 0.000 0.446 202 S N 0.011 115.674 115.700 -0.061 0.000 2.652 202 S HA 0.244 4.715 4.470 0.000 0.000 0.267 202 S C 0.395 175.001 174.600 0.009 0.000 1.201 202 S CA -0.284 57.899 58.200 -0.029 0.000 0.996 202 S CB 0.320 63.512 63.200 -0.014 0.000 1.054 202 S HN 0.702 nan 8.310 nan 0.000 0.561 203 T N -0.632 113.936 114.554 0.024 0.000 2.882 203 T HA 0.305 4.655 4.350 0.000 0.000 0.287 203 T C -0.372 174.366 174.700 0.063 0.000 1.014 203 T CA -0.799 61.328 62.100 0.045 0.000 1.049 203 T CB -0.011 68.881 68.868 0.041 0.000 1.001 203 T HN 0.600 nan 8.240 nan 0.000 0.525 204 D N 1.894 122.348 120.400 0.091 0.000 2.399 204 D HA 0.175 4.815 4.640 0.000 0.000 0.241 204 D C 0.849 177.208 176.300 0.099 0.000 1.133 204 D CA 0.057 54.123 54.000 0.111 0.000 0.890 204 D CB 0.904 41.812 40.800 0.181 0.000 1.201 204 D HN 0.755 nan 8.370 nan 0.000 0.432 205 S N 1.585 117.343 115.700 0.096 0.000 2.608 205 S HA 0.316 4.786 4.470 0.000 0.000 0.261 205 S C -2.503 172.158 174.600 0.102 0.000 1.314 205 S CA -1.172 57.080 58.200 0.087 0.000 0.992 205 S CB 0.843 64.090 63.200 0.078 0.000 0.935 205 S HN 0.124 nan 8.310 nan 0.000 0.564 206 P HA 0.201 nan 4.420 nan 0.000 0.269 206 P C -0.860 176.509 177.300 0.115 0.000 1.215 206 P CA -0.447 62.711 63.100 0.096 0.000 0.780 206 P CB 0.355 32.103 31.700 0.079 0.000 0.898 207 V N 3.666 123.656 119.914 0.128 0.000 2.614 207 V HA 0.123 4.244 4.120 0.000 0.000 0.291 207 V C 0.530 176.676 176.094 0.087 0.000 1.049 207 V CA 0.428 62.801 62.300 0.122 0.000 1.038 207 V CB 0.287 32.223 31.823 0.188 0.000 0.980 207 V HN 0.473 nan 8.190 nan 0.000 0.481 208 E N 2.865 123.104 120.200 0.066 0.000 2.224 208 E HA 0.479 4.830 4.350 0.000 0.000 0.265 208 E C -1.185 175.354 176.600 -0.102 0.000 0.878 208 E CA -0.297 56.173 56.400 0.115 0.000 0.759 208 E CB 1.936 31.831 29.700 0.327 0.000 1.164 208 E HN 0.698 nan 8.360 nan 0.000 0.414 209 c N 2.529 121.046 118.600 -0.138 0.000 2.562 209 c HA 0.572 5.142 4.570 0.000 0.000 0.332 209 c C 0.873 174.809 174.090 -0.257 0.000 1.201 209 c CA -0.765 55.339 56.329 -0.375 0.000 1.803 209 c CB 0.823 43.182 42.510 -0.251 0.000 2.328 209 c HN 0.716 nan 8.230 nan 0.000 0.500 210 M N 0.000 119.394 119.600 -0.344 0.000 2.572 210 M HA 0.000 4.480 4.480 0.000 0.000 0.227 210 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 210 M CB 0.000 32.571 32.600 -0.049 0.000 1.302 210 M HN 0.000 nan 8.290 nan 0.000 0.411