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 2qad_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVQSGAE VKKPGSSVKV ScKASGGTFS NYAINWVRQA PGQGLEWMGG DATA SEQUENCE IPIFNIAHYA QRFQGRVSIT ADESTSTAYM ELRSEDTAVF YcASPYPNDF DATA SEQUENCE DLWGRGTLVT VSPASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.652 176.600 0.086 0.000 1.382 1 E CA 0.000 56.447 56.400 0.078 0.000 0.976 1 E CB 0.000 29.736 29.700 0.059 0.000 0.812 2 V N 1.411 121.380 119.914 0.092 0.000 5.120 2 V HA 0.149 4.269 4.120 -0.000 0.000 0.571 2 V C -0.986 175.167 176.094 0.099 0.000 1.713 2 V CA -0.114 62.237 62.300 0.084 0.000 2.909 2 V CB 0.735 32.576 31.823 0.029 0.000 0.484 2 V HN 0.683 nan 8.190 nan 0.000 0.536 3 Q N 1.337 121.187 119.800 0.083 0.000 2.237 3 Q HA 0.669 5.009 4.340 -0.000 0.000 0.219 3 Q C -1.110 174.920 176.000 0.050 0.000 0.999 3 Q CA -0.644 55.204 55.803 0.076 0.000 0.959 3 Q CB 1.812 30.587 28.738 0.062 0.000 1.173 3 Q HN 0.698 nan 8.270 nan 0.000 0.527 4 L N 1.443 122.687 121.223 0.035 0.000 2.341 4 L HA 0.460 4.800 4.340 -0.000 0.000 0.278 4 L C -0.975 175.891 176.870 -0.007 0.000 1.005 4 L CA -0.899 53.928 54.840 -0.021 0.000 0.818 4 L CB 2.025 44.048 42.059 -0.060 0.000 1.259 4 L HN 0.360 nan 8.230 nan 0.000 0.418 5 V N 3.326 123.223 119.914 -0.028 0.000 2.398 5 V HA 0.369 4.489 4.120 -0.000 0.000 0.286 5 V C -0.113 175.985 176.094 0.006 0.000 1.026 5 V CA -0.534 61.765 62.300 -0.002 0.000 0.868 5 V CB 1.542 33.360 31.823 -0.008 0.000 0.982 5 V HN 0.743 nan 8.190 nan 0.000 0.443 6 Q N 1.836 121.664 119.800 0.047 0.000 2.297 6 Q HA 0.543 4.883 4.340 -0.000 0.000 0.268 6 Q C 0.107 176.160 176.000 0.088 0.000 1.045 6 Q CA -0.551 55.304 55.803 0.086 0.000 0.861 6 Q CB 2.341 31.155 28.738 0.128 0.000 1.344 6 Q HN 0.896 nan 8.270 nan 0.000 0.452 7 S N -0.178 115.588 115.700 0.110 0.000 2.634 7 S HA 0.467 4.937 4.470 -0.000 0.000 0.261 7 S C 0.588 175.235 174.600 0.079 0.000 1.271 7 S CA -0.296 57.957 58.200 0.088 0.000 0.985 7 S CB 0.703 63.961 63.200 0.096 0.000 0.968 7 S HN 0.705 nan 8.310 nan 0.000 0.568 8 G N -0.160 108.677 108.800 0.060 0.000 2.486 8 G HA2 0.517 4.477 3.960 -0.000 0.000 0.272 8 G HA3 0.517 4.477 3.960 -0.000 0.000 0.272 8 G C 0.013 174.943 174.900 0.050 0.000 1.426 8 G CA -0.510 44.620 45.100 0.050 0.000 1.058 8 G HN 1.266 nan 8.290 nan 0.000 0.531 9 A N -0.479 122.363 122.820 0.037 0.000 2.362 9 A HA 0.557 4.877 4.320 -0.000 0.000 0.276 9 A C 0.083 177.690 177.584 0.039 0.000 1.153 9 A CA -0.224 51.834 52.037 0.035 0.000 0.813 9 A CB 0.420 19.428 19.000 0.014 0.000 1.081 9 A HN 0.418 nan 8.150 nan 0.000 0.507 10 E N 1.285 121.514 120.200 0.049 0.000 2.179 10 E HA 0.466 4.816 4.350 -0.000 0.000 0.275 10 E C -0.841 175.801 176.600 0.070 0.000 0.945 10 E CA -0.414 56.016 56.400 0.049 0.000 0.792 10 E CB 1.904 31.623 29.700 0.031 0.000 1.125 10 E HN 0.551 nan 8.360 nan 0.000 0.397 11 V N 0.700 120.665 119.914 0.086 0.000 2.444 11 V HA 0.615 4.735 4.120 -0.000 0.000 0.294 11 V C -0.357 175.810 176.094 0.123 0.000 1.022 11 V CA -0.894 61.492 62.300 0.144 0.000 0.850 11 V CB 1.600 33.548 31.823 0.209 0.000 0.992 11 V HN 0.349 nan 8.190 nan 0.000 0.426 12 K N 3.877 124.348 120.400 0.117 0.000 2.443 12 K HA 0.489 4.809 4.320 -0.000 0.000 0.252 12 K C -0.680 175.953 176.600 0.054 0.000 0.933 12 K CA -0.596 55.730 56.287 0.065 0.000 0.792 12 K CB 2.900 35.419 32.500 0.032 0.000 1.185 12 K HN 1.009 nan 8.250 nan 0.000 0.425 13 K N 1.618 122.030 120.400 0.020 0.000 2.185 13 K HA 0.409 4.729 4.320 -0.000 0.000 0.271 13 K C -2.477 174.117 176.600 -0.010 0.000 1.013 13 K CA -1.861 54.420 56.287 -0.009 0.000 0.943 13 K CB 0.051 32.533 32.500 -0.030 0.000 0.998 13 K HN 0.070 nan 8.250 nan 0.000 0.468 14 P HA -0.059 nan 4.420 nan 0.000 0.264 14 P C 0.605 177.894 177.300 -0.018 0.000 1.183 14 P CA 1.075 64.167 63.100 -0.012 0.000 0.763 14 P CB 0.540 32.231 31.700 -0.016 0.000 0.807 15 G N 1.287 110.076 108.800 -0.018 0.000 2.195 15 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.224 15 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.224 15 G C 0.389 175.273 174.900 -0.027 0.000 0.990 15 G CA 0.247 45.333 45.100 -0.022 0.000 0.639 15 G HN 0.768 nan 8.290 nan 0.000 0.514 16 S N -0.646 115.038 115.700 -0.026 0.000 2.719 16 S HA 0.876 5.346 4.470 -0.000 0.000 0.285 16 S C 0.061 174.634 174.600 -0.045 0.000 1.137 16 S CA 0.288 58.468 58.200 -0.032 0.000 1.012 16 S CB 2.134 65.319 63.200 -0.025 0.000 1.134 16 S HN 0.842 nan 8.310 nan 0.000 0.544 17 S N -0.639 115.027 115.700 -0.056 0.000 2.548 17 S HA 0.760 5.230 4.470 -0.000 0.000 0.286 17 S C -1.409 173.137 174.600 -0.089 0.000 1.098 17 S CA -0.670 57.482 58.200 -0.080 0.000 0.930 17 S CB 1.681 64.829 63.200 -0.086 0.000 1.070 17 S HN 0.890 nan 8.310 nan 0.000 0.480 18 V N 2.473 122.313 119.914 -0.124 0.000 2.841 18 V HA 0.697 4.817 4.120 -0.000 0.000 0.310 18 V C -1.454 174.529 176.094 -0.184 0.000 1.090 18 V CA -0.687 61.535 62.300 -0.131 0.000 0.930 18 V CB 1.916 33.669 31.823 -0.117 0.000 1.014 18 V HN 0.842 nan 8.190 nan 0.000 0.425 19 K N 5.824 126.131 120.400 -0.154 0.000 2.507 19 K HA 0.635 4.955 4.320 -0.000 0.000 0.253 19 K C -0.859 175.684 176.600 -0.096 0.000 0.969 19 K CA -0.548 55.641 56.287 -0.163 0.000 0.908 19 K CB 1.647 34.053 32.500 -0.155 0.000 1.127 19 K HN 0.749 nan 8.250 nan 0.000 0.437 20 V N 0.991 120.801 119.914 -0.173 0.000 2.785 20 V HA 0.540 4.660 4.120 -0.000 0.000 0.300 20 V C 0.217 176.379 176.094 0.113 0.000 1.062 20 V CA -0.609 61.647 62.300 -0.072 0.000 1.029 20 V CB 1.214 32.922 31.823 -0.191 0.000 1.024 20 V HN 0.799 nan 8.190 nan 0.000 0.477 21 S N 1.727 117.559 115.700 0.221 0.000 2.739 21 S HA 0.776 5.246 4.470 -0.000 0.000 0.306 21 S C -0.443 174.289 174.600 0.219 0.000 1.115 21 S CA -0.334 57.968 58.200 0.171 0.000 0.985 21 S CB 1.673 64.964 63.200 0.152 0.000 1.133 21 S HN 1.941 nan 8.310 nan 0.000 0.541 22 c N 1.682 120.286 118.600 0.005 0.000 3.130 22 c HA 0.424 4.994 4.570 -0.000 0.000 0.386 22 c C -0.997 173.012 174.090 -0.135 0.000 1.064 22 c CA -0.526 55.777 56.329 -0.043 0.000 1.298 22 c CB -0.599 41.828 42.510 -0.139 0.000 1.675 22 c HN 1.006 nan 8.230 nan 0.000 0.527 23 K N 3.139 123.464 120.400 -0.125 0.000 2.144 23 K HA 0.700 5.020 4.320 -0.000 0.000 0.270 23 K C 0.083 176.587 176.600 -0.160 0.000 1.005 23 K CA -0.104 56.091 56.287 -0.154 0.000 0.932 23 K CB 1.536 33.962 32.500 -0.122 0.000 1.021 23 K HN 0.742 nan 8.250 nan 0.000 0.462 24 A N 1.601 124.300 122.820 -0.201 0.000 2.253 24 A HA 0.179 4.499 4.320 -0.000 0.000 0.316 24 A C 1.084 178.600 177.584 -0.114 0.000 1.327 24 A CA -0.551 51.318 52.037 -0.280 0.000 0.917 24 A CB 0.411 18.977 19.000 -0.723 0.000 1.162 24 A HN 0.833 nan 8.150 nan 0.000 0.535 25 S N 2.891 118.568 115.700 -0.039 0.000 2.348 25 S HA 0.105 4.575 4.470 -0.000 0.000 0.221 25 S C 1.117 175.742 174.600 0.043 0.000 1.033 25 S CA 1.142 59.344 58.200 0.003 0.000 1.010 25 S CB -0.429 62.782 63.200 0.019 0.000 0.891 25 S HN 1.198 nan 8.310 nan 0.000 0.442 26 G N -0.711 108.148 108.800 0.098 0.000 3.107 26 G HA2 0.590 4.550 3.960 -0.000 0.000 0.232 26 G HA3 0.590 4.550 3.960 -0.000 0.000 0.232 26 G C 0.510 175.515 174.900 0.175 0.000 1.339 26 G CA -0.332 44.831 45.100 0.106 0.000 1.033 26 G HN 1.271 nan 8.290 nan 0.000 0.567 27 G N -1.456 107.398 108.800 0.089 0.000 2.575 27 G HA2 0.050 4.010 3.960 -0.000 0.000 0.267 27 G HA3 0.050 4.010 3.960 -0.000 0.000 0.267 27 G C -0.046 174.930 174.900 0.127 0.000 1.264 27 G CA 0.442 45.568 45.100 0.042 0.000 0.935 27 G HN 1.412 nan 8.290 nan 0.000 0.568 28 T N 0.245 114.867 114.554 0.113 0.000 2.841 28 T HA 0.506 4.856 4.350 -0.000 0.000 0.283 28 T C 0.702 175.605 174.700 0.337 0.000 1.000 28 T CA 0.199 62.404 62.100 0.176 0.000 0.977 28 T CB 1.826 70.741 68.868 0.078 0.000 0.979 28 T HN 0.611 nan 8.240 nan 0.000 0.446 29 F N 3.036 123.102 119.950 0.193 0.000 2.134 29 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 29 F C 2.647 178.571 175.800 0.206 0.000 1.097 29 F CA 2.067 60.196 58.000 0.215 0.000 1.264 29 F CB -0.411 38.611 39.000 0.037 0.000 1.001 29 F HN 0.637 nan 8.300 nan 0.000 0.479 30 S N -0.221 115.566 115.700 0.146 0.000 2.500 30 S HA -0.172 4.297 4.470 -0.000 0.000 0.239 30 S C 1.593 176.167 174.600 -0.043 0.000 0.989 30 S CA 1.256 59.468 58.200 0.018 0.000 0.951 30 S CB -0.672 62.560 63.200 0.054 0.000 0.759 30 S HN 0.442 nan 8.310 nan 0.000 0.523 31 N N 0.302 118.976 118.700 -0.043 0.000 2.415 31 N HA 0.142 4.882 4.740 -0.000 0.000 0.176 31 N C -0.335 175.055 175.510 -0.201 0.000 1.042 31 N CA 0.292 53.261 53.050 -0.134 0.000 0.902 31 N CB -0.313 38.060 38.487 -0.190 0.000 0.986 31 N HN 0.509 nan 8.380 nan 0.000 0.447 32 Y N 0.710 120.865 120.300 -0.243 0.000 2.411 32 Y HA 0.316 4.866 4.550 -0.000 0.000 0.333 32 Y C 0.683 176.433 175.900 -0.250 0.000 1.186 32 Y CA -0.636 57.301 58.100 -0.272 0.000 1.381 32 Y CB 0.763 38.989 38.460 -0.390 0.000 1.273 32 Y HN -0.087 nan 8.280 nan 0.000 0.546 33 A N 5.366 128.180 122.820 -0.009 0.000 2.664 33 A HA 0.481 4.801 4.320 -0.000 0.000 0.338 33 A C -0.658 176.921 177.584 -0.008 0.000 1.280 33 A CA -0.603 51.430 52.037 -0.008 0.000 0.809 33 A CB -0.561 18.458 19.000 0.030 0.000 1.114 33 A HN 0.744 nan 8.150 nan 0.000 0.479 34 I N 3.037 123.556 120.570 -0.086 0.000 2.363 34 I HA 0.097 4.267 4.170 -0.000 0.000 0.292 34 I C -0.220 175.787 176.117 -0.184 0.000 1.075 34 I CA -0.007 61.175 61.300 -0.197 0.000 1.333 34 I CB 0.221 38.052 38.000 -0.282 0.000 1.415 34 I HN 0.563 nan 8.210 nan 0.000 0.502 35 N N 5.732 124.288 118.700 -0.240 0.000 2.405 35 N HA 0.325 5.065 4.740 -0.000 0.000 0.299 35 N C -1.292 173.993 175.510 -0.375 0.000 1.075 35 N CA -0.592 52.391 53.050 -0.112 0.000 0.884 35 N CB 1.824 40.447 38.487 0.227 0.000 1.194 35 N HN 0.371 nan 8.380 nan 0.000 0.491 36 W N 1.130 122.319 121.300 -0.185 0.000 2.390 36 W HA 0.461 5.121 4.660 0.000 0.000 0.312 36 W C -0.162 176.249 176.519 -0.180 0.000 1.123 36 W CA -0.491 56.747 57.345 -0.180 0.000 1.202 36 W CB 1.033 30.403 29.460 -0.151 0.000 1.251 36 W HN -0.002 nan 8.180 nan 0.000 0.511 37 V N 4.194 124.190 119.914 0.137 0.000 2.656 37 V HA 0.508 4.628 4.120 -0.000 0.000 0.307 37 V C -0.189 176.016 176.094 0.185 0.000 1.051 37 V CA -1.430 60.971 62.300 0.167 0.000 0.893 37 V CB 1.694 33.635 31.823 0.197 0.000 0.999 37 V HN 0.520 nan 8.190 nan 0.000 0.426 38 R N 3.678 124.223 120.500 0.075 0.000 2.532 38 R HA 0.655 4.995 4.340 -0.000 0.000 0.295 38 R C -0.816 175.438 176.300 -0.077 0.000 0.968 38 R CA -0.535 55.461 56.100 -0.174 0.000 0.916 38 R CB 1.537 31.713 30.300 -0.206 0.000 1.124 38 R HN 0.794 nan 8.270 nan 0.000 0.463 39 Q N 3.302 122.974 119.800 -0.213 0.000 2.337 39 Q HA 0.385 4.725 4.340 -0.000 0.000 0.260 39 Q C -1.480 174.447 176.000 -0.121 0.000 0.982 39 Q CA -0.551 55.216 55.803 -0.060 0.000 0.734 39 Q CB 1.950 30.741 28.738 0.089 0.000 1.272 39 Q HN 0.845 nan 8.270 nan 0.000 0.461 40 A N 4.600 127.385 122.820 -0.059 0.000 2.366 40 A HA 0.525 4.845 4.320 -0.000 0.000 0.249 40 A C -2.320 175.263 177.584 -0.002 0.000 1.084 40 A CA -1.092 50.923 52.037 -0.037 0.000 0.794 40 A CB -0.107 18.899 19.000 0.010 0.000 1.034 40 A HN 0.558 nan 8.150 nan 0.000 0.491 41 P HA 0.219 nan 4.420 nan 0.000 0.263 41 P C 0.855 178.179 177.300 0.039 0.000 1.195 41 P CA 1.943 65.061 63.100 0.030 0.000 0.762 41 P CB 0.416 32.144 31.700 0.046 0.000 0.799 42 G N 1.204 110.029 108.800 0.041 0.000 2.198 42 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 42 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 42 G C 0.087 175.012 174.900 0.043 0.000 1.025 42 G CA 0.173 45.299 45.100 0.042 0.000 0.769 42 G HN 0.593 nan 8.290 nan 0.000 0.507 43 Q N -1.052 118.774 119.800 0.045 0.000 2.528 43 Q HA 0.728 5.068 4.340 -0.000 0.000 0.289 43 Q C 0.797 176.834 176.000 0.062 0.000 1.091 43 Q CA 0.260 56.094 55.803 0.052 0.000 0.797 43 Q CB 1.250 30.019 28.738 0.051 0.000 1.466 43 Q HN 0.647 nan 8.270 nan 0.000 0.436 44 G N 0.100 108.945 108.800 0.074 0.000 2.563 44 G HA2 0.463 4.423 3.960 -0.000 0.000 0.283 44 G HA3 0.463 4.423 3.960 -0.000 0.000 0.283 44 G C -0.808 174.164 174.900 0.121 0.000 1.309 44 G CA -0.629 44.525 45.100 0.090 0.000 1.022 44 G HN 0.535 nan 8.290 nan 0.000 0.501 45 L N -0.241 121.072 121.223 0.151 0.000 2.417 45 L HA 0.427 4.767 4.340 -0.000 0.000 0.268 45 L C 0.356 177.364 176.870 0.231 0.000 1.158 45 L CA -0.040 54.928 54.840 0.213 0.000 0.819 45 L CB 1.227 43.442 42.059 0.261 0.000 1.112 45 L HN 0.623 nan 8.230 nan 0.000 0.458 46 E N 1.963 122.317 120.200 0.256 0.000 2.278 46 E HA 0.146 4.496 4.350 -0.000 0.000 0.272 46 E C -1.622 175.182 176.600 0.340 0.000 0.890 46 E CA -0.783 55.791 56.400 0.290 0.000 0.770 46 E CB 1.225 31.078 29.700 0.255 0.000 1.212 46 E HN 0.447 nan 8.360 nan 0.000 0.415 47 W N 6.145 127.576 121.300 0.219 0.000 2.184 47 W HA 0.209 4.869 4.660 -0.001 0.000 0.338 47 W C 0.130 176.765 176.519 0.194 0.000 1.257 47 W CA 0.056 57.520 57.345 0.199 0.000 1.243 47 W CB 0.878 30.478 29.460 0.234 0.000 1.122 47 W HN 0.709 nan 8.180 nan 0.000 0.585 48 M N 3.123 122.220 119.600 -0.838 0.000 2.817 48 M HA 0.369 4.849 4.480 -0.000 0.000 0.228 48 M C 0.702 176.346 176.300 -1.092 0.000 1.644 48 M CA 0.764 55.588 55.300 -0.793 0.000 1.177 48 M CB 0.644 32.891 32.600 -0.587 0.000 1.302 48 M HN 0.539 nan 8.290 nan 0.000 0.565 49 G N -0.530 107.486 108.800 -1.307 0.000 2.349 49 G HA2 0.532 4.492 3.960 -0.000 0.000 0.294 49 G HA3 0.532 4.492 3.960 -0.000 0.000 0.294 49 G C -1.626 173.118 174.900 -0.261 0.000 1.380 49 G CA -0.095 44.498 45.100 -0.845 0.000 0.811 49 G HN 0.456 nan 8.290 nan 0.000 0.519 50 G N -1.413 107.279 108.800 -0.180 0.000 2.506 50 G HA2 0.678 4.638 3.960 -0.000 0.000 0.292 50 G HA3 0.678 4.638 3.960 -0.000 0.000 0.292 50 G C -0.299 174.570 174.900 -0.051 0.000 1.425 50 G CA 0.343 45.460 45.100 0.027 0.000 0.788 50 G HN 1.501 nan 8.290 nan 0.000 0.490 51 I N -1.804 118.796 120.570 0.051 0.000 5.339 51 I HA 0.778 4.948 4.170 -0.000 0.000 0.166 51 I C -1.703 174.494 176.117 0.135 0.000 1.188 51 I CA -1.429 59.916 61.300 0.075 0.000 1.788 51 I CB -0.041 37.998 38.000 0.066 0.000 1.416 51 I HN 0.323 nan 8.210 nan 0.000 0.520 52 P HA 0.409 nan 4.420 nan 0.000 0.208 52 P C 0.742 178.023 177.300 -0.032 0.000 1.088 52 P CA 0.717 63.810 63.100 -0.013 0.000 0.962 52 P CB 0.732 32.410 31.700 -0.038 0.000 0.810 53 I N -1.889 118.623 120.570 -0.097 0.000 3.637 53 I HA 0.253 4.423 4.170 -0.000 0.000 0.342 53 I C 0.181 176.151 176.117 -0.245 0.000 1.545 53 I CA 0.153 61.349 61.300 -0.172 0.000 1.126 53 I CB 0.055 37.906 38.000 -0.249 0.000 1.375 53 I HN -0.143 nan 8.210 nan 0.000 0.467 54 F N 0.678 120.642 119.950 0.024 0.000 2.754 54 F HA 0.160 4.688 4.527 0.001 0.000 0.316 54 F C 1.588 177.411 175.800 0.038 0.000 0.959 54 F CA -0.262 57.756 58.000 0.030 0.000 1.148 54 F CB 0.110 39.129 39.000 0.031 0.000 0.951 54 F HN 0.249 nan 8.300 nan 0.000 0.625 55 N N 0.156 118.995 118.700 0.232 0.000 2.936 55 N HA -0.196 4.543 4.740 -0.000 0.000 0.236 55 N C -0.484 175.111 175.510 0.142 0.000 0.930 55 N CA 0.536 53.682 53.050 0.160 0.000 0.966 55 N CB -1.346 37.224 38.487 0.138 0.000 1.090 55 N HN -0.004 nan 8.380 nan 0.000 0.592 56 I N 1.327 121.997 120.570 0.166 0.000 2.556 56 I HA 0.345 4.515 4.170 -0.000 0.000 0.284 56 I C 1.008 177.168 176.117 0.072 0.000 1.114 56 I CA 0.203 61.549 61.300 0.077 0.000 1.418 56 I CB 0.279 38.268 38.000 -0.019 0.000 1.394 56 I HN 0.346 nan 8.210 nan 0.000 0.552 57 A N 6.935 129.751 122.820 -0.007 0.000 2.291 57 A HA 0.578 4.898 4.320 -0.000 0.000 0.311 57 A C -0.499 176.817 177.584 -0.447 0.000 1.224 57 A CA -0.590 51.344 52.037 -0.171 0.000 0.821 57 A CB 0.219 19.139 19.000 -0.133 0.000 1.172 57 A HN 0.871 nan 8.150 nan 0.000 0.494 58 H N 0.023 118.820 119.070 -0.456 0.000 2.529 58 H HA 0.800 5.356 4.556 -0.001 0.000 0.348 58 H C -1.477 173.531 175.328 -0.534 0.000 1.152 58 H CA -0.827 54.957 56.048 -0.440 0.000 1.202 58 H CB 0.849 30.583 29.762 -0.046 0.000 1.562 58 H HN 0.517 nan 8.280 nan 0.000 0.515 59 Y N 0.873 121.225 120.300 0.087 0.000 2.570 59 Y HA 0.638 5.187 4.550 -0.001 0.000 0.345 59 Y C 0.277 176.222 175.900 0.076 0.000 1.014 59 Y CA -1.397 56.651 58.100 -0.087 0.000 1.063 59 Y CB 1.334 39.761 38.460 -0.055 0.000 1.272 59 Y HN 0.983 nan 8.280 nan 0.000 0.477 60 A N 0.978 123.893 122.820 0.159 0.000 2.425 60 A HA 0.053 4.373 4.320 -0.000 0.000 0.242 60 A C 1.370 179.104 177.584 0.250 0.000 1.077 60 A CA -0.221 52.001 52.037 0.309 0.000 0.781 60 A CB 0.464 19.676 19.000 0.353 0.000 1.020 60 A HN 0.992 nan 8.150 nan 0.000 0.494 61 Q N 0.498 120.412 119.800 0.189 0.000 2.135 61 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 61 Q C 1.912 177.910 176.000 -0.003 0.000 0.981 61 Q CA 1.889 57.752 55.803 0.101 0.000 0.856 61 Q CB -0.097 28.689 28.738 0.080 0.000 0.902 61 Q HN 0.819 nan 8.270 nan 0.000 0.425 62 R N -0.822 119.617 120.500 -0.101 0.000 2.127 62 R HA -0.137 4.203 4.340 -0.000 0.000 0.238 62 R C 0.551 176.512 176.300 -0.566 0.000 1.134 62 R CA 1.112 56.966 56.100 -0.410 0.000 0.975 62 R CB -0.046 29.845 30.300 -0.682 0.000 0.865 62 R HN 0.192 nan 8.270 nan 0.000 0.447 63 F N 0.437 120.384 119.950 -0.004 0.000 2.928 63 F HA 0.249 4.777 4.527 0.001 0.000 0.337 63 F C 1.419 177.151 175.800 -0.113 0.000 1.259 63 F CA -0.522 57.440 58.000 -0.065 0.000 1.267 63 F CB 0.413 39.361 39.000 -0.088 0.000 0.986 63 F HN -0.200 nan 8.300 nan 0.000 0.507 64 Q N 0.878 120.700 119.800 0.036 0.000 1.941 64 Q HA 0.019 4.359 4.340 -0.000 0.000 0.201 64 Q C 1.751 177.695 176.000 -0.095 0.000 0.982 64 Q CA 1.416 57.225 55.803 0.010 0.000 0.839 64 Q CB -0.584 28.178 28.738 0.041 0.000 0.904 64 Q HN 0.489 nan 8.270 nan 0.000 0.427 65 G N 0.287 109.047 108.800 -0.066 0.000 4.198 65 G HA2 0.322 4.282 3.960 -0.000 0.000 0.282 65 G HA3 0.322 4.282 3.960 -0.000 0.000 0.282 65 G C 0.655 175.502 174.900 -0.088 0.000 1.262 65 G CA -0.258 44.793 45.100 -0.082 0.000 1.473 65 G HN 0.133 nan 8.290 nan 0.000 0.624 66 R N -0.858 119.567 120.500 -0.124 0.000 2.709 66 R HA 0.130 4.470 4.340 -0.000 0.000 0.200 66 R C -0.347 175.853 176.300 -0.167 0.000 0.974 66 R CA 0.111 56.152 56.100 -0.098 0.000 1.416 66 R CB 1.205 31.497 30.300 -0.013 0.000 1.709 66 R HN 0.255 nan 8.270 nan 0.000 0.546 67 V N 1.558 121.305 119.914 -0.277 0.000 2.628 67 V HA 0.478 4.598 4.120 -0.000 0.000 0.306 67 V C -0.481 175.289 176.094 -0.539 0.000 1.045 67 V CA -0.799 61.272 62.300 -0.382 0.000 0.905 67 V CB 1.806 33.396 31.823 -0.388 0.000 0.997 67 V HN 0.265 nan 8.190 nan 0.000 0.436 68 S N 3.769 119.266 115.700 -0.340 0.000 2.789 68 S HA 0.660 5.130 4.470 -0.000 0.000 0.286 68 S C -0.981 173.604 174.600 -0.025 0.000 1.153 68 S CA -0.578 57.516 58.200 -0.178 0.000 1.084 68 S CB 0.736 63.868 63.200 -0.114 0.000 1.036 68 S HN 0.520 nan 8.310 nan 0.000 0.484 69 I N 4.166 124.860 120.570 0.206 0.000 2.325 69 I HA 0.397 4.567 4.170 -0.000 0.000 0.291 69 I C 0.707 176.930 176.117 0.176 0.000 1.019 69 I CA -0.242 61.150 61.300 0.154 0.000 1.302 69 I CB 1.376 39.508 38.000 0.221 0.000 1.401 69 I HN 0.829 nan 8.210 nan 0.000 0.485 70 T N 2.731 117.389 114.554 0.174 0.000 2.942 70 T HA 0.856 5.206 4.350 -0.000 0.000 0.289 70 T C -0.550 174.297 174.700 0.245 0.000 1.044 70 T CA -0.914 61.302 62.100 0.193 0.000 1.023 70 T CB 2.237 71.206 68.868 0.169 0.000 1.123 70 T HN 0.634 nan 8.240 nan 0.000 0.512 71 A N 1.237 124.196 122.820 0.232 0.000 2.343 71 A HA 0.609 4.929 4.320 -0.000 0.000 0.308 71 A C -0.900 176.832 177.584 0.246 0.000 1.092 71 A CA -0.708 51.491 52.037 0.271 0.000 0.751 71 A CB 1.269 20.436 19.000 0.278 0.000 1.203 71 A HN 0.826 nan 8.150 nan 0.000 0.452 72 D N 2.281 122.803 120.400 0.204 0.000 2.467 72 D HA 0.221 4.861 4.640 -0.000 0.000 0.220 72 D C 0.972 177.252 176.300 -0.033 0.000 1.103 72 D CA -0.135 53.939 54.000 0.123 0.000 0.886 72 D CB 1.345 42.271 40.800 0.210 0.000 1.025 72 D HN 0.655 nan 8.370 nan 0.000 0.514 73 E N 2.143 122.362 120.200 0.032 0.000 2.085 73 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 73 E C 1.564 178.103 176.600 -0.102 0.000 0.994 73 E CA 1.518 57.913 56.400 -0.009 0.000 0.801 73 E CB -0.063 29.685 29.700 0.080 0.000 0.743 73 E HN 0.298 nan 8.360 nan 0.000 0.453 74 S N -0.932 114.737 115.700 -0.052 0.000 2.359 74 S HA -0.214 4.256 4.470 -0.000 0.000 0.222 74 S C 2.039 176.578 174.600 -0.101 0.000 1.038 74 S CA 2.659 60.828 58.200 -0.052 0.000 1.051 74 S CB -0.964 62.225 63.200 -0.018 0.000 0.944 74 S HN 0.631 nan 8.310 nan 0.000 0.433 75 T N -1.556 112.927 114.554 -0.118 0.000 3.129 75 T HA 0.278 4.628 4.350 -0.000 0.000 0.251 75 T C 0.528 175.051 174.700 -0.294 0.000 1.117 75 T CA 0.832 62.847 62.100 -0.142 0.000 1.034 75 T CB -0.422 68.406 68.868 -0.065 0.000 0.968 75 T HN 0.405 nan 8.240 nan 0.000 0.526 76 S N 0.594 115.991 115.700 -0.506 0.000 3.706 76 S HA -0.126 4.344 4.470 -0.000 0.000 0.363 76 S C 0.079 174.054 174.600 -1.043 0.000 0.999 76 S CA 0.670 58.213 58.200 -1.096 0.000 1.143 76 S CB -2.386 60.395 63.200 -0.699 0.000 0.902 76 S HN 0.834 nan 8.310 nan 0.000 0.476 77 T N 1.060 115.190 114.554 -0.707 0.000 2.893 77 T HA 0.762 5.112 4.350 -0.000 0.000 0.293 77 T C -0.098 174.421 174.700 -0.301 0.000 1.027 77 T CA -0.020 61.815 62.100 -0.443 0.000 0.988 77 T CB 2.019 70.616 68.868 -0.451 0.000 1.043 77 T HN 0.639 nan 8.240 nan 0.000 0.461 78 A N 2.202 124.903 122.820 -0.199 0.000 2.330 78 A HA 0.829 5.149 4.320 -0.000 0.000 0.327 78 A C -1.608 175.898 177.584 -0.130 0.000 1.155 78 A CA -0.598 51.434 52.037 -0.009 0.000 0.803 78 A CB 0.566 19.682 19.000 0.193 0.000 1.208 78 A HN 0.769 nan 8.150 nan 0.000 0.477 79 Y N 0.702 121.143 120.300 0.235 0.000 2.485 79 Y HA 0.671 5.220 4.550 -0.000 0.000 0.345 79 Y C 0.156 175.977 175.900 -0.131 0.000 0.998 79 Y CA -0.885 57.256 58.100 0.068 0.000 1.059 79 Y CB 2.272 40.730 38.460 -0.002 0.000 1.234 79 Y HN 0.618 nan 8.280 nan 0.000 0.461 80 M N 3.692 123.097 119.600 -0.326 0.000 2.073 80 M HA 0.271 4.751 4.480 -0.000 0.000 0.261 80 M C -1.309 174.676 176.300 -0.525 0.000 0.928 80 M CA -0.230 54.678 55.300 -0.653 0.000 1.006 80 M CB 1.089 32.723 32.600 -1.610 0.000 1.893 80 M HN 0.935 nan 8.290 nan 0.000 0.440 81 E N 4.357 124.362 120.200 -0.325 0.000 2.345 81 E HA 0.672 5.022 4.350 -0.000 0.000 0.259 81 E C -1.661 174.749 176.600 -0.316 0.000 1.117 81 E CA -0.428 55.802 56.400 -0.283 0.000 0.913 81 E CB 1.275 30.859 29.700 -0.193 0.000 1.057 81 E HN 0.808 nan 8.360 nan 0.000 0.432 82 L N 2.114 123.323 121.223 -0.023 0.000 2.611 82 L HA 0.382 4.722 4.340 -0.000 0.000 0.260 82 L C -0.926 175.946 176.870 0.004 0.000 0.924 82 L CA -0.735 54.101 54.840 -0.007 0.000 0.901 82 L CB 1.973 44.026 42.059 -0.010 0.000 1.369 82 L HN 0.626 nan 8.230 nan 0.000 0.415 83 R N -0.009 120.503 120.500 0.020 0.000 3.006 83 R HA 0.555 4.895 4.340 -0.000 0.000 0.235 83 R C 0.953 177.272 176.300 0.033 0.000 1.362 83 R CA -0.422 55.689 56.100 0.019 0.000 1.067 83 R CB 0.487 30.798 30.300 0.018 0.000 1.396 83 R HN 0.532 nan 8.270 nan 0.000 0.504 84 S N -0.427 115.288 115.700 0.026 0.000 2.428 84 S HA -0.079 4.391 4.470 -0.000 0.000 0.230 84 S C 1.221 175.849 174.600 0.047 0.000 1.014 84 S CA 0.728 58.947 58.200 0.031 0.000 0.957 84 S CB -0.244 62.964 63.200 0.013 0.000 0.784 84 S HN 0.582 nan 8.310 nan 0.000 0.499 85 E N 1.001 121.230 120.200 0.049 0.000 2.358 85 E HA -0.049 4.301 4.350 -0.000 0.000 0.195 85 E C 0.473 177.126 176.600 0.088 0.000 1.010 85 E CA 0.664 57.100 56.400 0.059 0.000 0.856 85 E CB -0.081 29.649 29.700 0.051 0.000 0.795 85 E HN 0.507 nan 8.360 nan 0.000 0.504 86 D N 0.110 120.574 120.400 0.107 0.000 2.349 86 D HA -0.021 4.619 4.640 -0.000 0.000 0.224 86 D C -0.218 176.188 176.300 0.176 0.000 1.029 86 D CA 0.366 54.465 54.000 0.165 0.000 0.879 86 D CB 0.200 41.105 40.800 0.175 0.000 0.906 86 D HN -0.120 nan 8.370 nan 0.000 0.528 87 T N 1.461 116.088 114.554 0.121 0.000 2.738 87 T HA 0.369 4.719 4.350 -0.000 0.000 0.277 87 T C 0.142 174.871 174.700 0.048 0.000 0.981 87 T CA 0.226 62.391 62.100 0.109 0.000 1.211 87 T CB 0.065 68.990 68.868 0.095 0.000 0.932 87 T HN 0.154 nan 8.240 nan 0.000 0.522 88 A N 3.555 126.376 122.820 0.002 0.000 2.493 88 A HA 0.735 5.055 4.320 -0.000 0.000 0.300 88 A C -1.261 176.090 177.584 -0.388 0.000 1.152 88 A CA -0.791 51.098 52.037 -0.246 0.000 0.643 88 A CB 1.067 19.794 19.000 -0.456 0.000 1.316 88 A HN 0.525 nan 8.150 nan 0.000 0.469 89 V N 0.110 119.680 119.914 -0.572 0.000 2.513 89 V HA 0.626 4.746 4.120 -0.000 0.000 0.299 89 V C -1.345 174.251 176.094 -0.831 0.000 1.035 89 V CA -0.161 61.818 62.300 -0.535 0.000 0.889 89 V CB 0.992 32.543 31.823 -0.453 0.000 0.988 89 V HN 0.611 nan 8.190 nan 0.000 0.440 90 F N 3.928 123.728 119.950 -0.250 0.000 2.366 90 F HA 0.573 5.100 4.527 -0.000 0.000 0.366 90 F C -0.272 175.530 175.800 0.003 0.000 1.096 90 F CA -0.659 57.294 58.000 -0.078 0.000 1.060 90 F CB 0.711 39.732 39.000 0.036 0.000 1.282 90 F HN 0.371 nan 8.300 nan 0.000 0.450 91 Y N 1.031 121.500 120.300 0.283 0.000 2.304 91 Y HA 0.386 4.936 4.550 -0.000 0.000 0.327 91 Y C 0.674 176.504 175.900 -0.117 0.000 1.209 91 Y CA -1.668 56.523 58.100 0.153 0.000 1.299 91 Y CB 0.744 39.363 38.460 0.265 0.000 1.249 91 Y HN 0.583 nan 8.280 nan 0.000 0.519 92 c N 1.222 119.660 118.600 -0.271 0.000 2.225 92 c HA 0.924 5.494 4.570 -0.000 0.000 0.323 92 c C 0.393 174.093 174.090 -0.650 0.000 1.164 92 c CA -1.156 54.661 56.329 -0.853 0.000 1.565 92 c CB -1.421 40.245 42.510 -1.407 0.000 2.124 92 c HN 0.924 nan 8.230 nan 0.000 0.461 93 A N 3.169 125.471 122.820 -0.863 0.000 2.264 93 A HA 0.913 5.233 4.320 -0.000 0.000 0.304 93 A C 0.121 177.329 177.584 -0.626 0.000 1.100 93 A CA -0.226 51.175 52.037 -1.060 0.000 0.839 93 A CB 0.947 18.743 19.000 -2.007 0.000 1.121 93 A HN 1.738 nan 8.150 nan 0.000 0.496 94 S N 0.535 116.054 115.700 -0.301 0.000 2.586 94 S HA 0.545 5.015 4.470 -0.000 0.000 0.296 94 S C -3.293 171.348 174.600 0.068 0.000 1.120 94 S CA -0.911 57.275 58.200 -0.023 0.000 0.927 94 S CB 1.348 64.549 63.200 0.002 0.000 1.114 94 S HN 0.366 nan 8.310 nan 0.000 0.453 95 P HA 0.112 nan 4.420 nan 0.000 0.266 95 P C -0.801 176.508 177.300 0.015 0.000 1.195 95 P CA -0.006 63.130 63.100 0.059 0.000 0.768 95 P CB -0.013 31.696 31.700 0.015 0.000 0.838 96 Y N 5.533 125.795 120.300 -0.064 0.000 2.904 96 Y HA -0.029 4.521 4.550 -0.000 0.000 0.336 96 Y C -1.591 174.186 175.900 -0.206 0.000 1.263 96 Y CA -1.035 56.994 58.100 -0.118 0.000 1.547 96 Y CB -0.289 38.128 38.460 -0.072 0.000 1.272 96 Y HN 0.389 nan 8.280 nan 0.000 0.596 97 P HA 0.046 nan 4.420 nan 0.000 0.264 97 P C -1.494 175.658 177.300 -0.246 0.000 1.537 97 P CA 0.225 62.943 63.100 -0.637 0.000 1.189 97 P CB -0.255 30.799 31.700 -1.076 0.000 1.687 98 N N 1.412 120.086 118.700 -0.043 0.000 2.488 98 N HA 0.013 4.753 4.740 -0.000 0.000 0.274 98 N C 0.845 176.339 175.510 -0.027 0.000 1.111 98 N CA -0.307 52.764 53.050 0.034 0.000 0.974 98 N CB 0.345 38.854 38.487 0.038 0.000 1.089 98 N HN 0.292 nan 8.380 nan 0.000 0.465 99 D N 1.876 122.271 120.400 -0.009 0.000 2.486 99 D HA -0.124 4.516 4.640 -0.000 0.000 0.264 99 D C -0.672 175.614 176.300 -0.023 0.000 1.305 99 D CA 0.327 54.315 54.000 -0.019 0.000 0.986 99 D CB -0.253 40.545 40.800 -0.003 0.000 0.980 99 D HN 0.352 nan 8.370 nan 0.000 0.492 100 F N 0.565 120.531 119.950 0.026 0.000 2.404 100 F HA 0.160 4.687 4.527 -0.001 0.000 0.359 100 F C 1.336 177.214 175.800 0.129 0.000 1.134 100 F CA -1.114 56.852 58.000 -0.057 0.000 1.160 100 F CB 1.107 39.894 39.000 -0.355 0.000 1.186 100 F HN -0.191 nan 8.300 nan 0.000 0.526 101 D N 2.437 122.981 120.400 0.239 0.000 2.162 101 D HA 0.078 4.718 4.640 -0.000 0.000 0.205 101 D C 0.149 176.640 176.300 0.319 0.000 0.964 101 D CA 1.209 55.364 54.000 0.259 0.000 0.847 101 D CB 0.309 41.235 40.800 0.209 0.000 0.988 101 D HN 0.340 nan 8.370 nan 0.000 0.480 102 L N 0.137 121.474 121.223 0.191 0.000 2.329 102 L HA 0.472 4.812 4.340 -0.000 0.000 0.279 102 L C -1.152 175.736 176.870 0.031 0.000 1.014 102 L CA -0.930 54.023 54.840 0.188 0.000 0.814 102 L CB 1.745 43.876 42.059 0.120 0.000 1.257 102 L HN -0.050 nan 8.230 nan 0.000 0.424 103 W N 0.864 122.157 121.300 -0.013 0.000 2.785 103 W HA 0.625 5.285 4.660 0.000 0.000 0.333 103 W C 0.502 176.998 176.519 -0.038 0.000 1.062 103 W CA -0.609 56.697 57.345 -0.065 0.000 1.233 103 W CB 1.829 31.208 29.460 -0.135 0.000 1.413 103 W HN 0.514 nan 8.180 nan 0.000 0.489 104 G N 1.705 110.600 108.800 0.158 0.000 2.554 104 G HA2 0.182 4.142 3.960 -0.000 0.000 0.238 104 G HA3 0.182 4.142 3.960 -0.000 0.000 0.238 104 G C 0.880 175.947 174.900 0.278 0.000 1.259 104 G CA -0.584 44.609 45.100 0.155 0.000 0.843 104 G HN 0.728 nan 8.290 nan 0.000 0.582 105 R N 0.702 121.326 120.500 0.205 0.000 2.148 105 R HA 0.288 4.628 4.340 -0.000 0.000 0.227 105 R C 1.055 177.541 176.300 0.310 0.000 1.103 105 R CA 0.621 56.843 56.100 0.203 0.000 0.983 105 R CB -0.189 30.186 30.300 0.125 0.000 0.874 105 R HN 1.327 nan 8.270 nan 0.000 0.451 106 G N -0.564 108.437 108.800 0.336 0.000 2.931 106 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.675 106 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.675 106 G C -0.938 174.015 174.900 0.088 0.000 1.339 106 G CA -0.560 44.669 45.100 0.216 0.000 0.866 106 G HN 0.048 nan 8.290 nan 0.000 0.616 107 T N 2.943 117.513 114.554 0.027 0.000 2.991 107 T HA 0.463 4.813 4.350 -0.000 0.000 0.347 107 T C 0.042 174.799 174.700 0.096 0.000 1.122 107 T CA -0.484 61.674 62.100 0.097 0.000 1.062 107 T CB 1.271 70.249 68.868 0.183 0.000 1.043 107 T HN 0.908 nan 8.240 nan 0.000 0.491 108 L N 4.810 126.065 121.223 0.055 0.000 2.380 108 L HA 0.571 4.911 4.340 -0.000 0.000 0.273 108 L C -0.673 176.263 176.870 0.110 0.000 1.138 108 L CA 0.080 54.952 54.840 0.053 0.000 0.832 108 L CB 0.640 42.710 42.059 0.019 0.000 1.124 108 L HN 0.402 nan 8.230 nan 0.000 0.454 109 V N 3.967 123.980 119.914 0.164 0.000 2.419 109 V HA 0.378 4.497 4.120 -0.000 0.000 0.287 109 V C -0.121 176.067 176.094 0.157 0.000 1.017 109 V CA -0.475 61.930 62.300 0.174 0.000 0.844 109 V CB 1.348 33.315 31.823 0.240 0.000 1.011 109 V HN 0.890 nan 8.190 nan 0.000 0.429 110 T N 1.562 116.197 114.554 0.135 0.000 2.799 110 T HA 0.648 4.998 4.350 -0.000 0.000 0.286 110 T C -0.351 174.454 174.700 0.174 0.000 0.973 110 T CA -0.669 61.527 62.100 0.161 0.000 1.035 110 T CB 1.645 70.623 68.868 0.184 0.000 0.932 110 T HN 0.230 nan 8.240 nan 0.000 0.469 111 V N 3.450 123.450 119.914 0.144 0.000 2.259 111 V HA 0.530 4.650 4.120 -0.000 0.000 0.267 111 V C 0.340 176.483 176.094 0.081 0.000 1.051 111 V CA -0.493 61.869 62.300 0.103 0.000 0.830 111 V CB 0.275 32.140 31.823 0.070 0.000 1.080 111 V HN 1.070 nan 8.190 nan 0.000 0.467 112 S N 5.960 121.710 115.700 0.083 0.000 2.542 112 S HA 0.642 5.111 4.470 -0.000 0.000 0.293 112 S C -1.631 172.878 174.600 -0.152 0.000 1.089 112 S CA -1.516 56.646 58.200 -0.063 0.000 0.961 112 S CB 2.449 65.555 63.200 -0.158 0.000 1.062 112 S HN 0.434 nan 8.310 nan 0.000 0.483 113 P HA 0.128 nan 4.420 nan 0.000 0.218 113 P C 0.456 177.619 177.300 -0.228 0.000 1.152 113 P CA 0.452 63.456 63.100 -0.161 0.000 0.826 113 P CB -0.176 31.445 31.700 -0.131 0.000 0.790 114 A N 0.381 122.977 122.820 -0.374 0.000 2.406 114 A HA 0.368 4.688 4.320 -0.000 0.000 0.243 114 A C 0.672 177.999 177.584 -0.428 0.000 1.082 114 A CA 0.140 51.936 52.037 -0.402 0.000 0.786 114 A CB -0.119 18.595 19.000 -0.477 0.000 1.029 114 A HN 0.136 nan 8.150 nan 0.000 0.495 115 S N -0.883 114.683 115.700 -0.223 0.000 2.768 115 S HA 0.479 4.949 4.470 -0.000 0.000 0.300 115 S C 0.140 174.761 174.600 0.036 0.000 1.122 115 S CA -0.508 57.649 58.200 -0.072 0.000 0.995 115 S CB 0.926 64.114 63.200 -0.021 0.000 1.195 115 S HN 0.742 nan 8.310 nan 0.000 0.547 116 T N 2.674 117.314 114.554 0.143 0.000 2.758 116 T HA 0.089 4.439 4.350 -0.000 0.000 0.281 116 T C 0.005 174.773 174.700 0.114 0.000 0.963 116 T CA 0.675 62.899 62.100 0.206 0.000 1.201 116 T CB -0.513 68.458 68.868 0.171 0.000 0.906 116 T HN 0.339 nan 8.240 nan 0.000 0.528 117 K N 2.468 122.950 120.400 0.136 0.000 2.203 117 K HA 0.587 4.907 4.320 -0.000 0.000 0.251 117 K C 0.418 176.999 176.600 -0.032 0.000 0.944 117 K CA -0.806 55.514 56.287 0.056 0.000 0.829 117 K CB 1.431 33.977 32.500 0.076 0.000 1.125 117 K HN 0.636 nan 8.250 nan 0.000 0.430 118 G N 3.372 112.130 108.800 -0.071 0.000 2.403 118 G HA2 0.209 4.169 3.960 -0.000 0.000 0.259 118 G HA3 0.209 4.169 3.960 -0.000 0.000 0.259 118 G C -2.327 172.523 174.900 -0.083 0.000 1.244 118 G CA -1.178 43.828 45.100 -0.155 0.000 0.849 118 G HN 0.462 nan 8.290 nan 0.000 0.532 119 P HA 0.022 nan 4.420 nan 0.000 0.259 119 P C 0.098 177.355 177.300 -0.071 0.000 1.211 119 P CA 0.165 63.256 63.100 -0.015 0.000 0.810 119 P CB 0.899 32.516 31.700 -0.139 0.000 0.815 120 S N 3.771 119.449 115.700 -0.038 0.000 2.414 120 S HA 0.191 4.660 4.470 -0.000 0.000 0.290 120 S C 0.185 174.478 174.600 -0.512 0.000 1.160 120 S CA -0.527 57.521 58.200 -0.253 0.000 1.069 120 S CB -0.369 62.729 63.200 -0.170 0.000 1.012 120 S HN 0.143 nan 8.310 nan 0.000 0.510 121 V N 6.734 126.330 119.914 -0.530 0.000 2.607 121 V HA 0.533 4.653 4.120 -0.000 0.000 0.289 121 V C -0.452 175.220 176.094 -0.702 0.000 1.053 121 V CA -0.242 61.788 62.300 -0.450 0.000 0.996 121 V CB 0.693 32.370 31.823 -0.243 0.000 0.995 121 V HN 0.780 nan 8.190 nan 0.000 0.476 122 F N 4.323 124.284 119.950 0.018 0.000 2.588 122 F HA 0.639 5.165 4.527 -0.000 0.000 0.314 122 F C -2.142 173.670 175.800 0.020 0.000 1.069 122 F CA -2.339 55.674 58.000 0.022 0.000 0.931 122 F CB 1.916 40.937 39.000 0.035 0.000 1.260 122 F HN 0.307 nan 8.300 nan 0.000 0.465 123 P HA 0.483 nan 4.420 nan 0.000 0.278 123 P C -1.324 176.057 177.300 0.134 0.000 1.258 123 P CA -0.309 62.869 63.100 0.131 0.000 0.811 123 P CB 1.894 33.655 31.700 0.102 0.000 1.063 124 L N 0.354 121.649 121.223 0.119 0.000 2.580 124 L HA 0.532 4.872 4.340 -0.000 0.000 0.266 124 L C -0.399 176.536 176.870 0.110 0.000 0.955 124 L CA -0.697 54.212 54.840 0.115 0.000 0.886 124 L CB 1.897 44.040 42.059 0.139 0.000 1.263 124 L HN 0.427 nan 8.230 nan 0.000 0.406 125 A N 4.258 127.128 122.820 0.085 0.000 2.320 125 A HA 0.960 5.280 4.320 -0.000 0.000 0.334 125 A C -2.522 175.103 177.584 0.068 0.000 1.147 125 A CA -1.399 50.682 52.037 0.075 0.000 0.820 125 A CB 0.651 19.685 19.000 0.057 0.000 1.218 125 A HN 0.429 nan 8.150 nan 0.000 0.482 126 P HA 0.235 nan 4.420 nan 0.000 0.269 126 P C -0.153 177.172 177.300 0.042 0.000 1.215 126 P CA -0.019 63.114 63.100 0.055 0.000 0.780 126 P CB 0.751 32.481 31.700 0.051 0.000 0.898 127 S N 0.245 115.968 115.700 0.037 0.000 2.617 127 S HA 0.257 4.727 4.470 -0.000 0.000 0.283 127 S C 1.209 175.824 174.600 0.024 0.000 1.189 127 S CA -0.437 57.780 58.200 0.029 0.000 1.036 127 S CB 0.473 63.688 63.200 0.026 0.000 1.014 127 S HN 0.320 nan 8.310 nan 0.000 0.522 128 S N 2.484 118.196 115.700 0.020 0.000 2.414 128 S HA 0.056 4.526 4.470 -0.000 0.000 0.227 128 S C 0.878 175.487 174.600 0.015 0.000 1.022 128 S CA 0.683 58.893 58.200 0.017 0.000 0.958 128 S CB -0.130 63.079 63.200 0.014 0.000 0.797 128 S HN 0.699 nan 8.310 nan 0.000 0.493 129 K N 2.893 123.302 120.400 0.015 0.000 2.222 129 K HA 0.243 4.563 4.320 -0.000 0.000 0.243 129 K C -1.105 175.504 176.600 0.015 0.000 1.160 129 K CA -0.052 56.243 56.287 0.013 0.000 1.090 129 K CB -0.037 32.470 32.500 0.012 0.000 1.694 129 K HN 0.035 nan 8.250 nan 0.000 0.361 130 S N 1.482 117.192 115.700 0.016 0.000 2.442 130 S HA 0.209 4.679 4.470 -0.000 0.000 0.297 130 S C -0.253 174.356 174.600 0.016 0.000 1.131 130 S CA -0.661 57.550 58.200 0.018 0.000 1.092 130 S CB 1.498 64.710 63.200 0.021 0.000 0.998 130 S HN 0.590 nan 8.310 nan 0.000 0.478 131 T N -0.890 113.674 114.554 0.015 0.000 3.542 131 T HA 0.339 4.689 4.350 -0.000 0.000 0.276 131 T C 0.468 175.176 174.700 0.014 0.000 1.412 131 T CA -0.570 61.538 62.100 0.014 0.000 1.664 131 T CB 0.705 69.580 68.868 0.011 0.000 0.863 131 T HN 0.405 nan 8.240 nan 0.000 0.661 132 S N 0.907 116.616 115.700 0.017 0.000 2.641 132 S HA 0.584 5.054 4.470 -0.000 0.000 0.239 132 S C 1.519 176.129 174.600 0.016 0.000 1.081 132 S CA 0.732 58.942 58.200 0.018 0.000 0.904 132 S CB 0.222 63.435 63.200 0.023 0.000 0.803 132 S HN 1.122 nan 8.310 nan 0.000 0.510 133 G N -1.007 107.802 108.800 0.016 0.000 4.553 133 G HA2 0.403 4.363 3.960 -0.000 0.000 0.222 133 G HA3 0.403 4.363 3.960 -0.000 0.000 0.222 133 G C 0.868 175.776 174.900 0.014 0.000 0.795 133 G CA 0.377 45.485 45.100 0.014 0.000 1.181 133 G HN 1.364 nan 8.290 nan 0.000 0.766 134 G N -0.456 108.352 108.800 0.015 0.000 2.358 134 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.224 134 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.224 134 G C 0.409 175.319 174.900 0.017 0.000 1.073 134 G CA 0.602 45.711 45.100 0.014 0.000 0.635 134 G HN 1.274 nan 8.290 nan 0.000 0.509 135 T N 2.053 116.618 114.554 0.019 0.000 2.767 135 T HA 0.740 5.090 4.350 -0.000 0.000 0.288 135 T C 0.740 175.457 174.700 0.028 0.000 0.963 135 T CA 0.628 62.741 62.100 0.023 0.000 1.019 135 T CB 1.643 70.525 68.868 0.022 0.000 0.923 135 T HN 1.136 nan 8.240 nan 0.000 0.468 136 A N 2.736 125.576 122.820 0.033 0.000 3.538 136 A HA 0.994 5.314 4.320 -0.000 0.000 0.174 136 A C -0.117 177.497 177.584 0.049 0.000 1.733 136 A CA -0.519 51.541 52.037 0.039 0.000 0.888 136 A CB 0.251 19.274 19.000 0.039 0.000 1.804 136 A HN 1.110 nan 8.150 nan 0.000 0.626 137 A N -1.200 121.656 122.820 0.059 0.000 2.513 137 A HA 0.561 4.881 4.320 -0.000 0.000 0.296 137 A C -0.744 176.894 177.584 0.091 0.000 1.052 137 A CA -0.390 51.691 52.037 0.075 0.000 0.714 137 A CB 0.373 19.425 19.000 0.087 0.000 1.279 137 A HN 1.787 nan 8.150 nan 0.000 0.397 138 L N 0.756 122.044 121.223 0.109 0.000 2.421 138 L HA 1.129 5.468 4.340 -0.000 0.000 0.267 138 L C 0.489 177.484 176.870 0.209 0.000 1.036 138 L CA -0.051 54.882 54.840 0.154 0.000 0.829 138 L CB 0.814 42.981 42.059 0.180 0.000 1.437 138 L HN 1.472 nan 8.230 nan 0.000 0.488 139 G N -2.357 106.614 108.800 0.284 0.000 2.428 139 G HA2 0.493 4.453 3.960 -0.000 0.000 0.304 139 G HA3 0.493 4.453 3.960 -0.000 0.000 0.304 139 G C -2.047 173.057 174.900 0.341 0.000 1.303 139 G CA -0.230 45.091 45.100 0.369 0.000 0.825 139 G HN 0.785 nan 8.290 nan 0.000 0.484 140 c N 0.408 119.192 118.600 0.305 0.000 3.078 140 c HA 0.405 4.975 4.570 -0.000 0.000 0.320 140 c C -0.181 174.014 174.090 0.176 0.000 1.039 140 c CA -0.608 55.821 56.329 0.167 0.000 1.386 140 c CB -0.181 42.332 42.510 0.004 0.000 1.836 140 c HN 0.730 nan 8.230 nan 0.000 0.514 141 L N 4.304 125.643 121.223 0.194 0.000 2.536 141 L HA 0.335 4.675 4.340 -0.000 0.000 0.282 141 L C 0.009 177.041 176.870 0.270 0.000 1.147 141 L CA 0.652 55.622 54.840 0.217 0.000 0.936 141 L CB 0.167 42.342 42.059 0.193 0.000 1.279 141 L HN 0.480 nan 8.230 nan 0.000 0.461 142 V N 6.243 126.286 119.914 0.216 0.000 2.427 142 V HA 0.277 4.397 4.120 -0.000 0.000 0.268 142 V C 0.406 176.722 176.094 0.370 0.000 1.046 142 V CA -0.311 62.107 62.300 0.197 0.000 0.970 142 V CB 0.652 32.502 31.823 0.045 0.000 1.001 142 V HN 0.719 nan 8.190 nan 0.000 0.476 143 K N 3.404 124.059 120.400 0.426 0.000 2.385 143 K HA 0.446 4.766 4.320 -0.000 0.000 0.248 143 K C -1.253 175.606 176.600 0.430 0.000 0.955 143 K CA -0.638 55.924 56.287 0.458 0.000 0.816 143 K CB 1.412 34.182 32.500 0.451 0.000 1.250 143 K HN 0.655 nan 8.250 nan 0.000 0.434 144 D N 2.197 122.777 120.400 0.301 0.000 3.830 144 D HA -0.203 4.437 4.640 -0.000 0.000 0.247 144 D C -1.385 175.092 176.300 0.294 0.000 1.073 144 D CA 1.379 55.500 54.000 0.202 0.000 1.116 144 D CB -1.223 39.693 40.800 0.194 0.000 0.909 144 D HN 0.545 nan 8.370 nan 0.000 0.418 145 Y N -0.886 119.546 120.300 0.220 0.000 2.689 145 Y HA 0.816 5.367 4.550 0.000 0.000 0.333 145 Y C -1.404 174.772 175.900 0.461 0.000 1.208 145 Y CA -1.706 56.536 58.100 0.236 0.000 1.055 145 Y CB 1.441 40.017 38.460 0.193 0.000 1.304 145 Y HN 0.116 nan 8.280 nan 0.000 0.455 146 F N 2.129 122.321 119.950 0.403 0.000 2.728 146 F HA 0.514 5.041 4.527 -0.000 0.000 0.315 146 F C -2.939 173.085 175.800 0.373 0.000 1.096 146 F CA -1.220 57.005 58.000 0.376 0.000 0.997 146 F CB 1.869 40.954 39.000 0.141 0.000 1.252 146 F HN 0.484 nan 8.300 nan 0.000 0.458 147 P HA 0.283 nan 4.420 nan 0.000 0.344 147 P C -1.034 176.213 177.300 -0.088 0.000 1.321 147 P CA 0.017 62.792 63.100 -0.543 0.000 0.773 147 P CB 1.067 32.452 31.700 -0.525 0.000 1.723 148 E N -0.215 119.847 120.200 -0.230 0.000 2.250 148 E HA 0.402 4.752 4.350 -0.000 0.000 0.269 148 E C -1.618 174.857 176.600 -0.208 0.000 1.018 148 E CA -1.437 54.833 56.400 -0.217 0.000 0.873 148 E CB 0.162 29.693 29.700 -0.281 0.000 1.134 148 E HN 0.431 nan 8.360 nan 0.000 0.403 149 P HA 0.442 nan 4.420 nan 0.000 0.344 149 P C -0.919 176.219 177.300 -0.270 0.000 1.282 149 P CA -0.573 62.407 63.100 -0.200 0.000 0.769 149 P CB 1.104 32.717 31.700 -0.145 0.000 1.561 150 V N -0.069 119.725 119.914 -0.201 0.000 2.928 150 V HA 0.226 4.346 4.120 -0.000 0.000 0.257 150 V C -0.833 175.174 176.094 -0.145 0.000 1.105 150 V CA -0.178 61.992 62.300 -0.217 0.000 0.939 150 V CB 0.496 32.137 31.823 -0.304 0.000 1.058 150 V HN 0.841 nan 8.190 nan 0.000 0.495 151 T N 3.248 117.738 114.554 -0.107 0.000 2.814 151 T HA 0.567 4.916 4.350 -0.000 0.000 0.297 151 T C -0.035 174.634 174.700 -0.052 0.000 0.956 151 T CA -0.373 61.690 62.100 -0.061 0.000 1.123 151 T CB 1.326 70.167 68.868 -0.045 0.000 0.902 151 T HN 0.797 nan 8.240 nan 0.000 0.528 152 V N 4.217 124.124 119.914 -0.011 0.000 2.192 152 V HA 0.306 4.426 4.120 -0.000 0.000 0.264 152 V C 0.816 176.965 176.094 0.093 0.000 1.155 152 V CA -0.814 61.485 62.300 -0.003 0.000 1.005 152 V CB -0.639 31.212 31.823 0.046 0.000 1.201 152 V HN 1.131 nan 8.190 nan 0.000 0.468 153 S N 1.405 117.133 115.700 0.047 0.000 2.632 153 S HA 0.626 5.096 4.470 -0.000 0.000 0.271 153 S C -1.088 173.591 174.600 0.132 0.000 1.260 153 S CA -0.605 57.686 58.200 0.152 0.000 1.010 153 S CB 1.109 64.349 63.200 0.067 0.000 0.965 153 S HN 0.483 nan 8.310 nan 0.000 0.534 154 W N 1.422 122.690 121.300 -0.053 0.000 2.363 154 W HA 0.484 5.144 4.660 -0.000 0.000 0.314 154 W C -0.053 176.446 176.519 -0.034 0.000 0.994 154 W CA -0.986 56.335 57.345 -0.040 0.000 1.449 154 W CB -0.505 28.905 29.460 -0.084 0.000 1.248 154 W HN 0.828 nan 8.180 nan 0.000 0.409 155 N N 1.185 119.969 118.700 0.139 0.000 2.741 155 N HA -0.247 4.493 4.740 -0.000 0.000 0.250 155 N C 0.276 175.829 175.510 0.071 0.000 1.115 155 N CA 1.538 54.651 53.050 0.104 0.000 0.724 155 N CB -1.820 36.761 38.487 0.157 0.000 1.090 155 N HN 0.414 nan 8.380 nan 0.000 0.558 156 S N -1.949 113.785 115.700 0.057 0.000 3.698 156 S HA -0.003 4.467 4.470 -0.000 0.000 0.338 156 S C 0.695 175.309 174.600 0.025 0.000 1.089 156 S CA 1.703 59.923 58.200 0.034 0.000 0.991 156 S CB -1.598 61.615 63.200 0.021 0.000 0.909 156 S HN 1.875 nan 8.310 nan 0.000 0.485 157 G N -1.094 107.723 108.800 0.028 0.000 2.599 157 G HA2 0.358 4.318 3.960 -0.000 0.000 0.440 157 G HA3 0.358 4.318 3.960 -0.000 0.000 0.440 157 G C 0.251 175.121 174.900 -0.050 0.000 1.018 157 G CA 0.344 45.432 45.100 -0.021 0.000 1.311 157 G HN 1.294 nan 8.290 nan 0.000 0.604 158 A N 0.600 123.343 122.820 -0.128 0.000 1.973 158 A HA 0.787 5.107 4.320 -0.000 0.000 0.210 158 A C 0.711 177.963 177.584 -0.554 0.000 1.200 158 A CA 1.657 53.505 52.037 -0.314 0.000 0.707 158 A CB 0.421 19.152 19.000 -0.448 0.000 0.862 158 A HN 1.720 nan 8.150 nan 0.000 0.461 159 L N -1.814 119.105 121.223 -0.506 0.000 2.545 159 L HA 0.410 4.750 4.340 -0.000 0.000 0.258 159 L C 0.679 177.362 176.870 -0.311 0.000 0.942 159 L CA 0.609 55.207 54.840 -0.404 0.000 0.855 159 L CB 1.900 43.653 42.059 -0.509 0.000 1.374 159 L HN 0.194 nan 8.230 nan 0.000 0.411 160 T N -2.397 112.026 114.554 -0.218 0.000 3.040 160 T HA 0.302 4.652 4.350 -0.000 0.000 0.250 160 T C 0.422 175.003 174.700 -0.199 0.000 1.058 160 T CA 0.168 62.155 62.100 -0.188 0.000 0.988 160 T CB -0.043 68.749 68.868 -0.126 0.000 0.993 160 T HN 0.367 nan 8.240 nan 0.000 0.519 161 S N 0.705 116.282 115.700 -0.205 0.000 2.437 161 S HA 0.599 5.069 4.470 -0.000 0.000 0.305 161 S C 1.235 175.686 174.600 -0.249 0.000 1.109 161 S CA -0.121 57.968 58.200 -0.185 0.000 1.099 161 S CB 1.051 64.183 63.200 -0.115 0.000 1.004 161 S HN 0.795 nan 8.310 nan 0.000 0.475 162 G N 1.748 110.366 108.800 -0.303 0.000 2.199 162 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.254 162 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.254 162 G C 0.118 174.580 174.900 -0.730 0.000 0.982 162 G CA -0.038 44.836 45.100 -0.377 0.000 0.632 162 G HN 0.727 nan 8.290 nan 0.000 0.529 163 V N 3.198 122.711 119.914 -0.668 0.000 2.421 163 V HA 0.326 4.446 4.120 -0.000 0.000 0.271 163 V C 0.283 175.973 176.094 -0.674 0.000 1.031 163 V CA -0.097 61.842 62.300 -0.603 0.000 1.032 163 V CB 0.572 32.113 31.823 -0.471 0.000 1.009 163 V HN 0.377 nan 8.190 nan 0.000 0.477 164 H N 2.836 121.782 119.070 -0.207 0.000 2.530 164 H HA 0.226 4.782 4.556 -0.000 0.000 0.246 164 H C 0.195 175.318 175.328 -0.342 0.000 1.346 164 H CA -0.501 55.331 56.048 -0.361 0.000 1.424 164 H CB 0.824 30.280 29.762 -0.509 0.000 1.445 164 H HN 0.497 nan 8.280 nan 0.000 0.511 165 T N 3.863 118.354 114.554 -0.106 0.000 3.162 165 T HA 0.078 4.428 4.350 -0.000 0.000 0.264 165 T C 0.782 175.487 174.700 0.008 0.000 0.959 165 T CA -0.100 62.020 62.100 0.033 0.000 1.118 165 T CB -0.936 67.963 68.868 0.052 0.000 0.979 165 T HN 0.170 nan 8.240 nan 0.000 0.679 166 F N 3.266 123.284 119.950 0.113 0.000 2.586 166 F HA 0.232 4.759 4.527 -0.000 0.000 0.344 166 F C -1.270 174.579 175.800 0.082 0.000 1.188 166 F CA -1.846 56.209 58.000 0.093 0.000 1.359 166 F CB -0.315 38.742 39.000 0.095 0.000 1.129 166 F HN 0.315 nan 8.300 nan 0.000 0.609 167 P HA 0.248 nan 4.420 nan 0.000 0.272 167 P C -1.234 176.172 177.300 0.178 0.000 1.240 167 P CA -0.447 62.750 63.100 0.162 0.000 0.791 167 P CB 0.517 32.297 31.700 0.133 0.000 0.978 168 A N 0.870 123.759 122.820 0.115 0.000 2.304 168 A HA 0.604 4.924 4.320 -0.000 0.000 0.301 168 A C -0.240 177.457 177.584 0.189 0.000 1.132 168 A CA -0.361 51.758 52.037 0.136 0.000 0.819 168 A CB 0.286 19.251 19.000 -0.059 0.000 1.094 168 A HN 0.429 nan 8.150 nan 0.000 0.492 169 V N 0.006 120.087 119.914 0.278 0.000 2.876 169 V HA 0.722 4.842 4.120 -0.000 0.000 0.312 169 V C -0.826 175.417 176.094 0.249 0.000 1.085 169 V CA -1.071 61.380 62.300 0.250 0.000 0.945 169 V CB 1.294 33.200 31.823 0.139 0.000 1.017 169 V HN 0.628 nan 8.190 nan 0.000 0.428 170 L N 4.509 125.803 121.223 0.117 0.000 2.313 170 L HA 0.426 4.766 4.340 -0.000 0.000 0.282 170 L C 0.876 177.714 176.870 -0.053 0.000 1.092 170 L CA 0.400 55.183 54.840 -0.095 0.000 0.831 170 L CB 0.421 42.407 42.059 -0.122 0.000 1.159 170 L HN 0.696 nan 8.230 nan 0.000 0.442 171 Q N 1.488 121.240 119.800 -0.080 0.000 2.697 171 Q HA 0.142 4.482 4.340 -0.000 0.000 0.196 171 Q C 1.379 177.347 176.000 -0.052 0.000 1.121 171 Q CA -0.021 55.754 55.803 -0.046 0.000 1.151 171 Q CB 0.288 29.001 28.738 -0.042 0.000 1.250 171 Q HN 0.689 nan 8.270 nan 0.000 0.658 172 S N 0.267 115.945 115.700 -0.038 0.000 2.383 172 S HA -0.173 4.297 4.470 -0.000 0.000 0.229 172 S C 1.708 176.277 174.600 -0.052 0.000 1.030 172 S CA 1.528 59.706 58.200 -0.036 0.000 1.002 172 S CB -0.214 62.969 63.200 -0.028 0.000 0.829 172 S HN 0.691 nan 8.310 nan 0.000 0.467 173 S N 1.335 116.996 115.700 -0.064 0.000 2.269 173 S HA 0.328 4.798 4.470 -0.000 0.000 0.167 173 S C 1.465 175.994 174.600 -0.118 0.000 1.319 173 S CA 0.532 58.683 58.200 -0.083 0.000 2.086 173 S CB -0.797 62.354 63.200 -0.081 0.000 0.582 173 S HN 0.487 nan 8.310 nan 0.000 0.360 174 G N -0.148 108.553 108.800 -0.164 0.000 4.765 174 G HA2 0.499 4.459 3.960 -0.000 0.000 0.276 174 G HA3 0.499 4.459 3.960 -0.000 0.000 0.276 174 G C -0.077 174.643 174.900 -0.299 0.000 0.986 174 G CA -0.374 44.584 45.100 -0.237 0.000 0.755 174 G HN 0.360 nan 8.290 nan 0.000 0.391 175 L N -0.877 120.201 121.223 -0.242 0.000 2.805 175 L HA 0.720 5.059 4.340 -0.000 0.000 0.242 175 L C -0.318 176.298 176.870 -0.424 0.000 1.180 175 L CA -1.366 53.340 54.840 -0.222 0.000 1.001 175 L CB 0.853 42.851 42.059 -0.101 0.000 1.864 175 L HN 0.018 nan 8.230 nan 0.000 0.551 176 Y N -1.111 119.011 120.300 -0.296 0.000 2.605 176 Y HA 0.546 5.096 4.550 0.000 0.000 0.343 176 Y C -0.298 175.369 175.900 -0.387 0.000 1.036 176 Y CA -0.937 56.862 58.100 -0.503 0.000 1.065 176 Y CB 2.180 40.012 38.460 -1.047 0.000 1.288 176 Y HN 0.306 nan 8.280 nan 0.000 0.481 177 S N 2.177 117.952 115.700 0.125 0.000 2.599 177 S HA 0.633 5.103 4.470 -0.000 0.000 0.269 177 S C -1.732 173.045 174.600 0.295 0.000 1.135 177 S CA -0.649 57.712 58.200 0.268 0.000 1.027 177 S CB -0.230 63.069 63.200 0.164 0.000 1.129 177 S HN 0.636 nan 8.310 nan 0.000 0.458 178 L N 2.357 123.804 121.223 0.373 0.000 2.391 178 L HA 1.009 5.349 4.340 -0.000 0.000 0.266 178 L C -0.164 176.847 176.870 0.235 0.000 1.035 178 L CA -0.656 54.356 54.840 0.286 0.000 0.877 178 L CB 1.244 43.481 42.059 0.296 0.000 1.504 178 L HN 0.388 nan 8.230 nan 0.000 0.503 179 S N -0.313 115.548 115.700 0.268 0.000 2.488 179 S HA 0.229 4.699 4.470 -0.000 0.000 0.151 179 S C -0.577 174.283 174.600 0.434 0.000 1.401 179 S CA -0.412 57.940 58.200 0.252 0.000 1.221 179 S CB 0.480 63.700 63.200 0.034 0.000 1.407 179 S HN 0.727 nan 8.310 nan 0.000 0.406 180 S N 3.096 119.020 115.700 0.373 0.000 2.423 180 S HA 0.433 4.903 4.470 -0.000 0.000 0.302 180 S C 0.459 175.341 174.600 0.470 0.000 1.143 180 S CA -0.368 58.081 58.200 0.415 0.000 1.080 180 S CB -0.682 62.764 63.200 0.411 0.000 1.081 180 S HN 0.615 nan 8.310 nan 0.000 0.522 181 V N 3.211 123.346 119.914 0.368 0.000 3.234 181 V HA 0.999 5.119 4.120 -0.000 0.000 0.317 181 V C -0.126 175.954 176.094 -0.024 0.000 1.147 181 V CA -0.690 61.763 62.300 0.254 0.000 1.037 181 V CB 1.565 33.563 31.823 0.292 0.000 1.148 181 V HN 0.605 nan 8.190 nan 0.000 0.455 182 V N 0.463 120.318 119.914 -0.098 0.000 3.108 182 V HA 0.689 4.809 4.120 -0.000 0.000 0.287 182 V C -0.579 175.450 176.094 -0.108 0.000 1.436 182 V CA 0.471 62.614 62.300 -0.262 0.000 1.001 182 V CB 2.467 33.903 31.823 -0.645 0.000 1.141 182 V HN 1.599 nan 8.190 nan 0.000 0.443 183 T N 3.066 117.564 114.554 -0.093 0.000 2.771 183 T HA 0.825 5.175 4.350 -0.000 0.000 0.281 183 T C -0.459 174.228 174.700 -0.021 0.000 0.982 183 T CA -0.142 61.947 62.100 -0.019 0.000 0.978 183 T CB 1.142 70.021 68.868 0.020 0.000 0.930 183 T HN 1.718 nan 8.240 nan 0.000 0.447 184 V N -0.069 119.858 119.914 0.022 0.000 3.102 184 V HA 0.827 4.947 4.120 -0.000 0.000 0.312 184 V C -2.970 173.146 176.094 0.037 0.000 1.135 184 V CA -3.067 59.261 62.300 0.048 0.000 1.022 184 V CB 0.962 32.857 31.823 0.120 0.000 1.056 184 V HN 0.651 nan 8.190 nan 0.000 0.436 185 P HA 0.142 nan 4.420 nan 0.000 0.266 185 P C 0.858 178.169 177.300 0.019 0.000 1.193 185 P CA 0.465 63.578 63.100 0.022 0.000 0.770 185 P CB 0.579 32.290 31.700 0.018 0.000 0.836 186 S N -0.515 115.195 115.700 0.016 0.000 2.660 186 S HA -0.051 4.419 4.470 -0.000 0.000 0.228 186 S C 0.832 175.437 174.600 0.008 0.000 0.966 186 S CA 0.428 58.637 58.200 0.015 0.000 0.940 186 S CB -0.959 62.250 63.200 0.015 0.000 0.773 186 S HN 0.428 nan 8.310 nan 0.000 0.535 187 S N 1.181 116.884 115.700 0.004 0.000 2.489 187 S HA 0.382 4.852 4.470 -0.000 0.000 0.237 187 S C 0.390 174.982 174.600 -0.013 0.000 1.220 187 S CA -0.225 57.974 58.200 -0.002 0.000 1.231 187 S CB -0.329 62.870 63.200 -0.001 0.000 0.900 187 S HN 0.519 nan 8.310 nan 0.000 0.492 188 S N 0.242 115.932 115.700 -0.016 0.000 2.668 188 S HA 0.410 4.880 4.470 -0.000 0.000 0.244 188 S C 0.675 175.255 174.600 -0.034 0.000 1.140 188 S CA -0.624 57.551 58.200 -0.042 0.000 1.134 188 S CB -0.485 62.679 63.200 -0.061 0.000 0.954 188 S HN 0.440 nan 8.310 nan 0.000 0.490 189 L N 0.589 121.801 121.223 -0.019 0.000 2.023 189 L HA 0.315 4.655 4.340 -0.000 0.000 0.205 189 L C 2.198 179.058 176.870 -0.017 0.000 1.073 189 L CA 1.597 56.431 54.840 -0.010 0.000 0.745 189 L CB -0.276 41.781 42.059 -0.003 0.000 0.900 189 L HN 0.655 nan 8.230 nan 0.000 0.435 190 G N -2.360 106.427 108.800 -0.022 0.000 4.000 190 G HA2 0.027 3.987 3.960 -0.000 0.000 0.260 190 G HA3 0.027 3.987 3.960 -0.000 0.000 0.260 190 G C 1.127 176.009 174.900 -0.030 0.000 1.047 190 G CA 0.611 45.697 45.100 -0.023 0.000 0.860 190 G HN 0.258 nan 8.290 nan 0.000 0.464 191 T N -2.790 111.742 114.554 -0.037 0.000 2.978 191 T HA 0.299 4.649 4.350 -0.000 0.000 0.262 191 T C 0.717 175.381 174.700 -0.059 0.000 1.063 191 T CA 0.919 62.996 62.100 -0.038 0.000 1.140 191 T CB 0.404 69.253 68.868 -0.032 0.000 0.886 191 T HN 0.260 nan 8.240 nan 0.000 0.470 192 Q N 0.037 119.778 119.800 -0.097 0.000 2.599 192 Q HA 0.425 4.765 4.340 -0.000 0.000 0.248 192 Q C -2.104 173.738 176.000 -0.264 0.000 0.964 192 Q CA -0.231 55.477 55.803 -0.158 0.000 1.011 192 Q CB 1.537 30.175 28.738 -0.167 0.000 1.592 192 Q HN 0.269 nan 8.270 nan 0.000 0.443 193 T N 3.197 117.599 114.554 -0.254 0.000 2.916 193 T HA 0.598 4.948 4.350 -0.000 0.000 0.298 193 T C -1.170 173.416 174.700 -0.190 0.000 1.031 193 T CA -0.441 61.505 62.100 -0.257 0.000 0.993 193 T CB 0.410 69.235 68.868 -0.071 0.000 1.045 193 T HN 0.375 nan 8.240 nan 0.000 0.454 194 Y N 1.315 121.721 120.300 0.177 0.000 2.316 194 Y HA 0.640 5.190 4.550 -0.000 0.000 0.324 194 Y C 0.249 176.290 175.900 0.236 0.000 1.267 194 Y CA -1.394 56.860 58.100 0.256 0.000 1.311 194 Y CB 0.407 39.117 38.460 0.416 0.000 1.267 194 Y HN 0.403 nan 8.280 nan 0.000 0.516 195 I N 1.526 122.274 120.570 0.296 0.000 2.433 195 I HA 0.249 4.419 4.170 -0.000 0.000 0.292 195 I C -0.634 175.296 176.117 -0.311 0.000 1.001 195 I CA -0.900 60.394 61.300 -0.011 0.000 1.119 195 I CB 1.234 39.222 38.000 -0.020 0.000 1.289 195 I HN 0.727 nan 8.210 nan 0.000 0.438 196 c N 2.388 120.509 118.600 -0.798 0.000 2.262 196 c HA 0.445 5.014 4.570 -0.000 0.000 0.413 196 c C 0.171 173.901 174.090 -0.600 0.000 1.019 196 c CA -1.198 54.349 56.329 -1.303 0.000 1.320 196 c CB -2.396 39.100 42.510 -1.690 0.000 1.657 196 c HN 0.697 nan 8.230 nan 0.000 0.510 197 N N 1.649 120.123 118.700 -0.376 0.000 2.412 197 N HA 0.290 5.030 4.740 -0.000 0.000 0.279 197 N C -0.183 175.216 175.510 -0.185 0.000 1.287 197 N CA 0.208 53.133 53.050 -0.207 0.000 0.948 197 N CB 0.580 38.999 38.487 -0.113 0.000 1.255 197 N HN 0.629 nan 8.380 nan 0.000 0.485 198 V N 3.000 122.810 119.914 -0.174 0.000 2.439 198 V HA 0.314 4.434 4.120 -0.000 0.000 0.282 198 V C 0.226 176.263 176.094 -0.093 0.000 1.039 198 V CA -0.717 61.498 62.300 -0.142 0.000 0.913 198 V CB 0.985 32.713 31.823 -0.159 0.000 0.983 198 V HN 0.640 nan 8.190 nan 0.000 0.460 199 N N 2.076 120.733 118.700 -0.072 0.000 2.592 199 N HA 0.539 5.279 4.740 -0.000 0.000 0.292 199 N C -0.661 174.864 175.510 0.025 0.000 1.260 199 N CA -0.572 52.460 53.050 -0.030 0.000 0.910 199 N CB 1.467 39.932 38.487 -0.037 0.000 1.257 199 N HN 0.781 nan 8.380 nan 0.000 0.569 200 H N 0.498 119.528 119.070 -0.067 0.000 3.770 200 H HA 0.088 4.644 4.556 -0.000 0.000 0.497 200 H C -0.064 175.249 175.328 -0.024 0.000 1.702 200 H CA -0.075 55.942 56.048 -0.052 0.000 1.556 200 H CB 0.136 29.869 29.762 -0.049 0.000 2.677 200 H HN 0.558 nan 8.280 nan 0.000 0.710 201 K N 0.908 121.302 120.400 -0.010 0.000 2.113 201 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 201 K C -1.025 175.614 176.600 0.063 0.000 1.047 201 K CA 1.559 57.857 56.287 0.018 0.000 0.928 201 K CB -0.387 32.100 32.500 -0.022 0.000 0.716 201 K HN 0.328 nan 8.250 nan 0.000 0.446 202 P HA -0.149 nan 4.420 nan 0.000 0.218 202 P C 0.720 178.141 177.300 0.203 0.000 1.146 202 P CA 1.508 64.677 63.100 0.115 0.000 0.813 202 P CB 0.113 31.863 31.700 0.083 0.000 0.778 203 S N -3.827 112.062 115.700 0.316 0.000 2.819 203 S HA 0.195 4.665 4.470 -0.000 0.000 0.249 203 S C 0.432 175.087 174.600 0.093 0.000 1.030 203 S CA -0.423 57.866 58.200 0.148 0.000 1.052 203 S CB -1.026 62.194 63.200 0.033 0.000 1.017 203 S HN -0.028 nan 8.310 nan 0.000 0.576 204 N N 1.420 120.187 118.700 0.113 0.000 2.678 204 N HA -0.146 4.594 4.740 -0.000 0.000 0.249 204 N C -0.766 174.765 175.510 0.036 0.000 1.119 204 N CA 1.402 54.489 53.050 0.061 0.000 0.718 204 N CB -1.802 36.706 38.487 0.036 0.000 1.060 204 N HN 0.512 nan 8.380 nan 0.000 0.552 205 T N 0.440 115.018 114.554 0.039 0.000 2.832 205 T HA 0.299 4.649 4.350 -0.000 0.000 0.296 205 T C 0.494 175.193 174.700 -0.003 0.000 0.968 205 T CA -0.130 61.966 62.100 -0.007 0.000 1.107 205 T CB 1.630 70.460 68.868 -0.064 0.000 0.916 205 T HN 0.123 nan 8.240 nan 0.000 0.517 206 K N 1.916 122.300 120.400 -0.026 0.000 2.385 206 K HA 0.750 5.070 4.320 -0.000 0.000 0.248 206 K C -1.735 174.829 176.600 -0.060 0.000 0.955 206 K CA -0.790 55.474 56.287 -0.038 0.000 0.816 206 K CB 1.743 34.224 32.500 -0.031 0.000 1.250 206 K HN 0.352 nan 8.250 nan 0.000 0.434 207 V N 2.511 122.378 119.914 -0.078 0.000 2.668 207 V HA 0.223 4.343 4.120 -0.000 0.000 0.304 207 V C -1.337 174.694 176.094 -0.105 0.000 1.071 207 V CA -0.805 61.438 62.300 -0.096 0.000 0.894 207 V CB 1.960 33.710 31.823 -0.121 0.000 1.008 207 V HN 0.818 nan 8.190 nan 0.000 0.425 208 D N 2.873 123.220 120.400 -0.089 0.000 3.035 208 D HA 0.153 4.792 4.640 -0.000 0.000 0.290 208 D C 0.194 176.440 176.300 -0.091 0.000 1.360 208 D CA -0.473 53.474 54.000 -0.087 0.000 0.862 208 D CB 0.906 41.672 40.800 -0.057 0.000 1.078 208 D HN 0.316 nan 8.370 nan 0.000 0.487 209 K N 1.709 122.037 120.400 -0.119 0.000 2.382 209 K HA 0.003 4.323 4.320 -0.000 0.000 0.286 209 K C 0.046 176.584 176.600 -0.102 0.000 1.062 209 K CA -0.215 56.009 56.287 -0.104 0.000 1.000 209 K CB 0.292 32.723 32.500 -0.116 0.000 0.954 209 K HN -0.106 nan 8.250 nan 0.000 0.470 210 K N 3.881 124.249 120.400 -0.053 0.000 2.297 210 K HA 0.148 4.468 4.320 -0.000 0.000 0.286 210 K C -0.822 175.778 176.600 0.001 0.000 1.053 210 K CA -0.669 55.603 56.287 -0.024 0.000 0.940 210 K CB 0.674 33.170 32.500 -0.007 0.000 1.019 210 K HN 0.349 nan 8.250 nan 0.000 0.475 211 V N 4.804 124.739 119.914 0.035 0.000 2.485 211 V HA 0.014 4.134 4.120 -0.000 0.000 0.287 211 V C -0.095 176.040 176.094 0.068 0.000 1.022 211 V CA 0.334 62.684 62.300 0.083 0.000 1.067 211 V CB 0.522 32.461 31.823 0.194 0.000 0.967 211 V HN 0.803 nan 8.190 nan 0.000 0.479 212 E N 7.017 127.253 120.200 0.060 0.000 2.182 212 E HA 0.384 4.734 4.350 -0.000 0.000 0.258 212 E C -2.380 174.250 176.600 0.049 0.000 0.879 212 E CA -1.629 54.798 56.400 0.045 0.000 0.754 212 E CB 1.960 31.680 29.700 0.033 0.000 1.162 212 E HN 0.557 nan 8.360 nan 0.000 0.419 213 P HA 0.146 nan 4.420 nan 0.000 0.275 213 P C -0.617 176.703 177.300 0.033 0.000 1.266 213 P CA -0.344 62.781 63.100 0.042 0.000 0.793 213 P CB 1.309 33.028 31.700 0.033 0.000 1.074 214 K N 0.000 120.419 120.400 0.031 0.000 2.780 214 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 214 K CA 0.000 56.302 56.287 0.025 0.000 0.838 214 K CB 0.000 32.515 32.500 0.026 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543