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 2qr0_1_L DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFNFS SSSIHWVRQA PGKGLEWVAY DATA SEQUENCE IPSYSYTSYA DSVKGRFTIS ADTSKNTAYL QLRAEDTAVY YcARYYGTGM DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPSSXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKSC 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 0.000 176.567 176.600 -0.055 0.000 1.382 1 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 1 E CB 0.000 29.700 29.700 0.000 0.000 0.812 2 V N 4.432 124.242 119.914 -0.174 0.000 2.546 2 V HA 0.449 4.568 4.120 -0.000 0.000 0.284 2 V C 0.243 176.162 176.094 -0.292 0.000 1.050 2 V CA -0.020 62.079 62.300 -0.335 0.000 0.981 2 V CB 1.272 32.484 31.823 -1.019 0.000 0.990 2 V HN 0.618 nan 8.190 nan 0.000 0.474 3 Q N 3.948 123.682 119.800 -0.110 0.000 2.426 3 Q HA 0.718 5.058 4.340 -0.000 0.000 0.278 3 Q C -2.197 173.828 176.000 0.041 0.000 1.007 3 Q CA -1.021 54.763 55.803 -0.032 0.000 0.850 3 Q CB 1.994 30.732 28.738 0.000 0.000 1.427 3 Q HN 0.405 nan 8.270 nan 0.000 0.391 4 L N 1.558 122.815 121.223 0.057 0.000 2.329 4 L HA 0.724 5.064 4.340 -0.000 0.000 0.279 4 L C -1.006 175.882 176.870 0.030 0.000 1.014 4 L CA -0.694 54.170 54.840 0.039 0.000 0.814 4 L CB 2.286 44.367 42.059 0.038 0.000 1.257 4 L HN 0.666 nan 8.230 nan 0.000 0.424 5 V N 2.297 122.207 119.914 -0.006 0.000 2.577 5 V HA 0.507 4.627 4.120 -0.000 0.000 0.303 5 V C -0.441 175.662 176.094 0.015 0.000 1.042 5 V CA -0.828 61.480 62.300 0.013 0.000 0.872 5 V CB 1.809 33.630 31.823 -0.003 0.000 0.998 5 V HN 0.702 nan 8.190 nan 0.000 0.423 6 E N 2.196 122.436 120.200 0.066 0.000 2.222 6 E HA 0.867 5.217 4.350 -0.000 0.000 0.267 6 E C -0.447 176.207 176.600 0.090 0.000 0.963 6 E CA -0.455 56.014 56.400 0.114 0.000 0.837 6 E CB 2.129 31.948 29.700 0.198 0.000 1.183 6 E HN 0.891 nan 8.360 nan 0.000 0.403 7 S N -0.810 114.950 115.700 0.099 0.000 2.587 7 S HA 0.669 5.138 4.470 -0.000 0.000 0.269 7 S C 0.440 175.064 174.600 0.039 0.000 1.154 7 S CA -0.437 57.795 58.200 0.054 0.000 0.824 7 S CB 1.418 64.639 63.200 0.036 0.000 1.118 7 S HN 0.969 nan 8.310 nan 0.000 0.462 8 G N -0.345 108.457 108.800 0.003 0.000 2.176 8 G HA2 0.049 4.008 3.960 -0.000 0.000 0.232 8 G HA3 0.049 4.008 3.960 -0.000 0.000 0.232 8 G C 0.659 175.520 174.900 -0.064 0.000 0.986 8 G CA 0.134 45.217 45.100 -0.028 0.000 0.643 8 G HN 1.606 nan 8.290 nan 0.000 0.522 9 G N -0.432 108.334 108.800 -0.057 0.000 2.606 9 G HA2 0.753 4.712 3.960 -0.000 0.000 0.252 9 G HA3 0.753 4.712 3.960 -0.000 0.000 0.252 9 G C 0.652 175.509 174.900 -0.072 0.000 1.206 9 G CA 1.003 46.055 45.100 -0.079 0.000 0.861 9 G HN 1.687 nan 8.290 nan 0.000 0.561 10 G N -0.939 107.817 108.800 -0.074 0.000 2.404 10 G HA2 0.306 4.266 3.960 -0.000 0.000 0.253 10 G HA3 0.306 4.266 3.960 -0.000 0.000 0.253 10 G C -1.362 173.513 174.900 -0.042 0.000 1.253 10 G CA -0.803 44.258 45.100 -0.064 0.000 0.917 10 G HN 0.839 nan 8.290 nan 0.000 0.480 11 L N 1.106 122.320 121.223 -0.014 0.000 2.292 11 L HA 0.710 5.050 4.340 -0.000 0.000 0.284 11 L C -0.173 176.716 176.870 0.032 0.000 1.065 11 L CA -0.849 54.013 54.840 0.037 0.000 0.806 11 L CB 1.178 43.297 42.059 0.100 0.000 1.175 11 L HN 0.759 nan 8.230 nan 0.000 0.431 12 V N 1.621 121.560 119.914 0.041 0.000 2.932 12 V HA 0.401 4.520 4.120 -0.000 0.000 0.307 12 V C -0.659 175.460 176.094 0.042 0.000 1.147 12 V CA -1.106 61.207 62.300 0.023 0.000 0.951 12 V CB 1.649 33.462 31.823 -0.018 0.000 1.031 12 V HN 0.699 nan 8.190 nan 0.000 0.426 13 Q N 2.517 122.337 119.800 0.033 0.000 2.337 13 Q HA 0.310 4.650 4.340 -0.000 0.000 0.270 13 Q C -2.409 173.607 176.000 0.026 0.000 1.002 13 Q CA -1.363 54.460 55.803 0.034 0.000 0.888 13 Q CB 0.872 29.623 28.738 0.022 0.000 1.222 13 Q HN 0.534 nan 8.270 nan 0.000 0.400 14 P HA -0.110 nan 4.420 nan 0.000 0.266 14 P C 0.663 177.974 177.300 0.019 0.000 1.186 14 P CA 1.113 64.231 63.100 0.030 0.000 0.767 14 P CB 0.275 31.994 31.700 0.032 0.000 0.820 15 G N 1.124 109.935 108.800 0.019 0.000 2.184 15 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.264 15 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.264 15 G C 0.639 175.538 174.900 -0.002 0.000 0.975 15 G CA 0.016 45.122 45.100 0.010 0.000 0.642 15 G HN 0.911 nan 8.290 nan 0.000 0.536 16 G N -0.615 108.181 108.800 -0.007 0.000 2.547 16 G HA2 0.602 4.562 3.960 -0.000 0.000 0.291 16 G HA3 0.602 4.562 3.960 -0.000 0.000 0.291 16 G C 0.060 174.930 174.900 -0.049 0.000 1.211 16 G CA 0.680 45.766 45.100 -0.024 0.000 0.950 16 G HN 0.657 nan 8.290 nan 0.000 0.504 17 S N -1.016 114.643 115.700 -0.070 0.000 2.681 17 S HA 0.786 5.256 4.470 -0.000 0.000 0.299 17 S C -0.907 173.610 174.600 -0.137 0.000 1.113 17 S CA -0.567 57.565 58.200 -0.113 0.000 1.013 17 S CB 1.195 64.332 63.200 -0.105 0.000 1.076 17 S HN 0.457 nan 8.310 nan 0.000 0.534 18 L N 2.212 123.314 121.223 -0.201 0.000 2.666 18 L HA 0.424 4.764 4.340 -0.000 0.000 0.259 18 L C -1.400 175.299 176.870 -0.285 0.000 0.919 18 L CA -0.236 54.472 54.840 -0.220 0.000 0.927 18 L CB 1.943 43.860 42.059 -0.237 0.000 1.423 18 L HN 0.767 nan 8.230 nan 0.000 0.426 19 R N 5.175 125.543 120.500 -0.220 0.000 2.437 19 R HA 0.735 5.075 4.340 -0.000 0.000 0.310 19 R C -1.732 174.470 176.300 -0.164 0.000 0.955 19 R CA -0.627 55.350 56.100 -0.204 0.000 0.851 19 R CB 1.490 31.709 30.300 -0.135 0.000 1.161 19 R HN 0.651 nan 8.270 nan 0.000 0.446 20 L N 2.830 123.924 121.223 -0.215 0.000 2.325 20 L HA 0.489 4.828 4.340 -0.000 0.000 0.278 20 L C -0.426 176.497 176.870 0.089 0.000 1.023 20 L CA -0.849 53.907 54.840 -0.140 0.000 0.811 20 L CB 2.196 44.010 42.059 -0.410 0.000 1.249 20 L HN 0.658 nan 8.230 nan 0.000 0.431 21 S N 1.190 117.002 115.700 0.187 0.000 2.519 21 S HA 0.330 4.800 4.470 -0.000 0.000 0.309 21 S C -0.848 173.830 174.600 0.129 0.000 1.100 21 S CA -0.581 57.710 58.200 0.151 0.000 1.059 21 S CB 1.662 64.944 63.200 0.137 0.000 1.008 21 S HN 0.679 nan 8.310 nan 0.000 0.478 22 c N 4.183 122.794 118.600 0.019 0.000 2.264 22 c HA 0.786 5.356 4.570 -0.000 0.000 0.322 22 c C 0.373 174.291 174.090 -0.287 0.000 1.210 22 c CA -0.460 55.809 56.329 -0.101 0.000 1.539 22 c CB -1.466 40.904 42.510 -0.234 0.000 2.167 22 c HN 0.945 nan 8.230 nan 0.000 0.463 23 A N 5.469 128.160 122.820 -0.216 0.000 2.280 23 A HA 0.723 5.042 4.320 -0.000 0.000 0.320 23 A C 0.447 177.885 177.584 -0.243 0.000 1.366 23 A CA -0.018 51.865 52.037 -0.258 0.000 0.938 23 A CB 0.244 19.151 19.000 -0.155 0.000 1.157 23 A HN 1.519 nan 8.150 nan 0.000 0.536 24 A N 2.384 124.974 122.820 -0.383 0.000 2.371 24 A HA 0.701 5.020 4.320 -0.000 0.000 0.257 24 A C 0.377 177.790 177.584 -0.285 0.000 1.089 24 A CA -0.127 51.708 52.037 -0.336 0.000 0.794 24 A CB 0.316 18.915 19.000 -0.669 0.000 1.029 24 A HN 0.963 nan 8.150 nan 0.000 0.488 25 S N -0.437 115.170 115.700 -0.154 0.000 2.603 25 S HA 0.615 5.085 4.470 -0.000 0.000 0.274 25 S C 0.366 174.975 174.600 0.014 0.000 1.168 25 S CA 0.126 58.265 58.200 -0.101 0.000 0.963 25 S CB 1.558 64.725 63.200 -0.055 0.000 1.078 25 S HN 2.359 nan 8.310 nan 0.000 0.477 26 G N 1.743 110.541 108.800 -0.005 0.000 2.144 26 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.218 26 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.218 26 G C -0.319 174.719 174.900 0.229 0.000 0.988 26 G CA 0.371 45.522 45.100 0.084 0.000 0.659 26 G HN 1.428 nan 8.290 nan 0.000 0.522 27 F N -1.874 118.058 119.950 -0.030 0.000 2.703 27 F HA 0.698 5.225 4.527 -0.000 0.000 0.308 27 F C -0.852 174.976 175.800 0.046 0.000 1.126 27 F CA -2.415 55.589 58.000 0.006 0.000 0.959 27 F CB 0.294 39.299 39.000 0.008 0.000 1.297 27 F HN -0.128 nan 8.300 nan 0.000 0.441 28 N N 2.358 121.109 118.700 0.084 0.000 2.400 28 N HA 0.106 4.846 4.740 -0.000 0.000 0.267 28 N C 0.430 175.948 175.510 0.014 0.000 1.208 28 N CA -0.089 52.960 53.050 -0.002 0.000 0.951 28 N CB -0.054 38.454 38.487 0.034 0.000 1.227 28 N HN 0.686 nan 8.380 nan 0.000 0.488 29 F N 2.611 122.362 119.950 -0.332 0.000 2.408 29 F HA -0.170 4.357 4.527 -0.000 0.000 0.300 29 F C 2.132 177.894 175.800 -0.064 0.000 1.090 29 F CA 1.034 58.883 58.000 -0.252 0.000 1.427 29 F CB -0.182 38.596 39.000 -0.370 0.000 1.070 29 F HN 0.475 nan 8.300 nan 0.000 0.549 30 S N -0.338 115.230 115.700 -0.220 0.000 2.355 30 S HA -0.158 4.312 4.470 -0.000 0.000 0.222 30 S C 1.824 176.317 174.600 -0.179 0.000 1.031 30 S CA 0.973 59.021 58.200 -0.254 0.000 0.993 30 S CB -1.288 61.832 63.200 -0.134 0.000 0.859 30 S HN 0.425 nan 8.310 nan 0.000 0.453 31 S N 1.296 116.958 115.700 -0.064 0.000 2.763 31 S HA 0.493 4.963 4.470 -0.000 0.000 0.237 31 S C 0.413 175.050 174.600 0.060 0.000 0.966 31 S CA -0.108 58.089 58.200 -0.006 0.000 1.017 31 S CB -0.720 62.495 63.200 0.025 0.000 0.780 31 S HN 0.851 nan 8.310 nan 0.000 0.476 32 S N 0.191 115.920 115.700 0.048 0.000 2.843 32 S HA 0.844 5.314 4.470 -0.000 0.000 0.301 32 S C -0.814 173.815 174.600 0.049 0.000 1.206 32 S CA -0.154 58.125 58.200 0.132 0.000 0.875 32 S CB 1.143 64.535 63.200 0.319 0.000 1.248 32 S HN 0.978 nan 8.310 nan 0.000 0.555 33 S N -0.185 115.592 115.700 0.129 0.000 2.596 33 S HA 0.801 5.271 4.470 -0.000 0.000 0.270 33 S C -1.673 173.035 174.600 0.180 0.000 1.155 33 S CA -0.827 57.415 58.200 0.070 0.000 0.827 33 S CB 1.355 64.550 63.200 -0.008 0.000 1.130 33 S HN 0.805 nan 8.310 nan 0.000 0.467 34 I N 2.091 122.754 120.570 0.154 0.000 2.582 34 I HA 0.486 4.656 4.170 -0.000 0.000 0.292 34 I C -0.733 175.506 176.117 0.204 0.000 1.066 34 I CA -0.353 61.025 61.300 0.130 0.000 1.053 34 I CB 1.915 39.995 38.000 0.132 0.000 1.241 34 I HN 0.796 nan 8.210 nan 0.000 0.421 35 H N 3.376 122.549 119.070 0.172 0.000 2.502 35 H HA 0.381 4.937 4.556 -0.000 0.000 0.338 35 H C -1.218 174.093 175.328 -0.028 0.000 1.155 35 H CA -0.371 55.830 56.048 0.255 0.000 1.237 35 H CB 1.495 31.389 29.762 0.220 0.000 1.534 35 H HN 0.451 nan 8.280 nan 0.000 0.523 36 W N 1.476 122.969 121.300 0.322 0.000 2.529 36 W HA 0.518 5.177 4.660 -0.000 0.000 0.321 36 W C -0.675 175.925 176.519 0.135 0.000 1.047 36 W CA -0.432 57.031 57.345 0.196 0.000 1.216 36 W CB 1.419 30.982 29.460 0.172 0.000 1.357 36 W HN 0.115 nan 8.180 nan 0.000 0.489 37 V N 4.467 124.637 119.914 0.426 0.000 2.709 37 V HA 0.588 4.708 4.120 -0.000 0.000 0.308 37 V C -0.297 175.965 176.094 0.281 0.000 1.062 37 V CA -1.267 61.243 62.300 0.350 0.000 0.901 37 V CB 1.979 34.064 31.823 0.437 0.000 1.003 37 V HN 0.590 nan 8.190 nan 0.000 0.425 38 R N 3.387 123.917 120.500 0.051 0.000 2.854 38 R HA 0.810 5.150 4.340 -0.000 0.000 0.271 38 R C -1.059 175.203 176.300 -0.063 0.000 0.996 38 R CA -0.903 55.035 56.100 -0.269 0.000 0.961 38 R CB 2.364 32.139 30.300 -0.875 0.000 1.182 38 R HN 0.629 nan 8.270 nan 0.000 0.479 39 Q N 1.869 121.610 119.800 -0.098 0.000 2.350 39 Q HA 0.405 4.745 4.340 -0.000 0.000 0.255 39 Q C -1.389 174.604 176.000 -0.012 0.000 0.951 39 Q CA -0.536 55.283 55.803 0.028 0.000 0.751 39 Q CB 2.140 30.987 28.738 0.181 0.000 1.296 39 Q HN 0.863 nan 8.270 nan 0.000 0.453 40 A N 4.700 127.521 122.820 0.003 0.000 2.407 40 A HA 0.484 4.804 4.320 -0.000 0.000 0.248 40 A C -2.281 175.326 177.584 0.039 0.000 1.082 40 A CA -1.042 51.007 52.037 0.021 0.000 0.785 40 A CB -0.147 18.872 19.000 0.032 0.000 1.020 40 A HN 0.550 nan 8.150 nan 0.000 0.489 41 P HA 0.179 nan 4.420 nan 0.000 0.260 41 P C 1.150 178.483 177.300 0.054 0.000 1.185 41 P CA 2.012 65.145 63.100 0.054 0.000 0.763 41 P CB 0.365 32.105 31.700 0.067 0.000 0.776 42 G N 2.295 111.126 108.800 0.052 0.000 2.640 42 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.226 42 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.226 42 G C 0.483 175.408 174.900 0.042 0.000 1.222 42 G CA 0.589 45.717 45.100 0.047 0.000 0.729 42 G HN 0.730 nan 8.290 nan 0.000 0.516 43 K N 2.082 122.508 120.400 0.043 0.000 2.187 43 K HA 0.564 4.884 4.320 -0.000 0.000 0.247 43 K C 1.338 177.964 176.600 0.044 0.000 1.019 43 K CA 0.794 57.105 56.287 0.041 0.000 0.893 43 K CB 0.084 32.608 32.500 0.040 0.000 1.025 43 K HN 0.698 nan 8.250 nan 0.000 0.500 44 G N 0.950 109.776 108.800 0.044 0.000 2.509 44 G HA2 0.354 4.314 3.960 -0.000 0.000 0.269 44 G HA3 0.354 4.314 3.960 -0.000 0.000 0.269 44 G C -0.725 174.218 174.900 0.072 0.000 1.416 44 G CA -0.828 44.302 45.100 0.049 0.000 1.052 44 G HN 0.519 nan 8.290 nan 0.000 0.542 45 L N -0.018 121.258 121.223 0.087 0.000 2.350 45 L HA 0.464 4.804 4.340 -0.000 0.000 0.275 45 L C 0.284 177.239 176.870 0.142 0.000 1.099 45 L CA -0.141 54.784 54.840 0.142 0.000 0.808 45 L CB 1.347 43.508 42.059 0.170 0.000 1.149 45 L HN 0.519 nan 8.230 nan 0.000 0.442 46 E N 1.965 122.259 120.200 0.158 0.000 2.275 46 E HA 0.131 4.481 4.350 -0.000 0.000 0.270 46 E C -1.736 174.990 176.600 0.210 0.000 0.882 46 E CA -0.821 55.672 56.400 0.155 0.000 0.758 46 E CB 1.562 31.314 29.700 0.087 0.000 1.195 46 E HN 0.476 nan 8.360 nan 0.000 0.419 47 W N 5.302 126.633 121.300 0.051 0.000 2.216 47 W HA 0.180 4.840 4.660 -0.000 0.000 0.326 47 W C -0.228 176.338 176.519 0.079 0.000 1.319 47 W CA 0.016 57.387 57.345 0.043 0.000 1.213 47 W CB 0.924 30.370 29.460 -0.024 0.000 1.171 47 W HN 0.383 nan 8.180 nan 0.000 0.557 48 V N 4.523 124.108 119.914 -0.549 0.000 2.602 48 V HA 0.525 4.645 4.120 -0.000 0.000 0.235 48 V C 0.727 176.158 176.094 -1.106 0.000 1.087 48 V CA 1.022 63.006 62.300 -0.527 0.000 1.117 48 V CB -0.613 31.184 31.823 -0.043 0.000 0.820 48 V HN 0.710 nan 8.190 nan 0.000 0.490 49 A N -1.423 120.770 122.820 -1.046 0.000 2.586 49 A HA 0.740 5.060 4.320 -0.000 0.000 0.290 49 A C -2.268 175.421 177.584 0.175 0.000 1.086 49 A CA -0.318 51.280 52.037 -0.731 0.000 0.665 49 A CB 1.477 20.276 19.000 -0.336 0.000 1.279 49 A HN 0.293 nan 8.150 nan 0.000 0.423 50 Y N 0.114 120.570 120.300 0.259 0.000 2.504 50 Y HA 0.796 5.346 4.550 -0.000 0.000 0.344 50 Y C -0.901 175.108 175.900 0.182 0.000 1.023 50 Y CA -0.917 57.484 58.100 0.502 0.000 1.020 50 Y CB 1.458 40.415 38.460 0.828 0.000 1.282 50 Y HN 1.007 nan 8.280 nan 0.000 0.454 51 I N 5.124 125.405 120.570 -0.481 0.000 3.567 51 I HA 0.646 4.816 4.170 -0.000 0.000 0.302 51 I C -2.644 173.051 176.117 -0.704 0.000 1.158 51 I CA -2.467 58.518 61.300 -0.525 0.000 1.027 51 I CB 3.017 40.947 38.000 -0.117 0.000 1.363 51 I HN 0.510 nan 8.210 nan 0.000 0.480 52 P HA 0.124 nan 4.420 nan 0.000 0.508 52 P C 0.913 178.120 177.300 -0.154 0.000 1.021 52 P CA 0.343 63.328 63.100 -0.192 0.000 2.265 52 P CB 0.487 31.957 31.700 -0.382 0.000 1.196 53 S N -0.533 115.057 115.700 -0.183 0.000 2.374 53 S HA -0.187 4.283 4.470 -0.000 0.000 0.227 53 S C 0.996 175.361 174.600 -0.392 0.000 1.037 53 S CA 1.623 59.647 58.200 -0.294 0.000 1.024 53 S CB -0.796 62.200 63.200 -0.340 0.000 0.861 53 S HN 0.103 nan 8.310 nan 0.000 0.456 54 Y N 1.821 122.095 120.300 -0.044 0.000 2.658 54 Y HA 0.315 4.865 4.550 -0.000 0.000 0.276 54 Y C 1.319 177.236 175.900 0.030 0.000 1.167 54 Y CA 0.083 58.180 58.100 -0.006 0.000 1.230 54 Y CB -0.158 38.298 38.460 -0.007 0.000 1.144 54 Y HN 0.378 nan 8.280 nan 0.000 0.529 55 S N -0.892 114.865 115.700 0.095 0.000 3.427 55 S HA -0.352 4.118 4.470 -0.000 0.000 0.373 55 S C -0.367 174.311 174.600 0.129 0.000 0.973 55 S CA 0.553 58.797 58.200 0.074 0.000 1.218 55 S CB -2.566 60.665 63.200 0.052 0.000 0.912 55 S HN 0.544 nan 8.310 nan 0.000 0.483 56 Y N 0.897 121.204 120.300 0.011 0.000 2.323 56 Y HA 0.631 5.181 4.550 -0.000 0.000 0.331 56 Y C 0.267 176.123 175.900 -0.073 0.000 1.092 56 Y CA -0.024 58.075 58.100 -0.001 0.000 1.150 56 Y CB 2.028 40.490 38.460 0.004 0.000 1.200 56 Y HN 0.442 nan 8.280 nan 0.000 0.472 57 T N 4.290 118.404 114.554 -0.734 0.000 2.956 57 T HA 0.629 4.978 4.350 -0.000 0.000 0.312 57 T C -1.693 172.591 174.700 -0.693 0.000 1.151 57 T CA -0.483 61.255 62.100 -0.603 0.000 1.024 57 T CB 0.618 69.322 68.868 -0.273 0.000 1.140 57 T HN 0.850 nan 8.240 nan 0.000 0.473 58 S N 3.037 118.468 115.700 -0.448 0.000 2.541 58 S HA 0.817 5.286 4.470 -0.000 0.000 0.271 58 S C -1.884 172.677 174.600 -0.066 0.000 1.133 58 S CA -0.724 57.432 58.200 -0.073 0.000 0.876 58 S CB 1.169 64.513 63.200 0.239 0.000 1.105 58 S HN 0.625 nan 8.310 nan 0.000 0.470 59 Y N 0.569 120.987 120.300 0.197 0.000 2.562 59 Y HA 0.778 5.328 4.550 -0.000 0.000 0.343 59 Y C 0.561 176.453 175.900 -0.014 0.000 1.025 59 Y CA -0.855 57.199 58.100 -0.078 0.000 1.082 59 Y CB 1.769 40.185 38.460 -0.074 0.000 1.264 59 Y HN 1.062 nan 8.280 nan 0.000 0.478 60 A N 0.922 123.648 122.820 -0.155 0.000 2.354 60 A HA 0.240 4.559 4.320 -0.000 0.000 0.269 60 A C 0.575 178.197 177.584 0.063 0.000 1.109 60 A CA -0.422 51.668 52.037 0.088 0.000 0.800 60 A CB 0.139 19.114 19.000 -0.041 0.000 1.045 60 A HN 0.897 nan 8.150 nan 0.000 0.489 61 D N 1.347 121.813 120.400 0.110 0.000 2.133 61 D HA -0.204 4.436 4.640 -0.000 0.000 0.192 61 D C 2.305 178.594 176.300 -0.017 0.000 1.001 61 D CA 2.440 56.471 54.000 0.052 0.000 0.844 61 D CB -0.343 40.495 40.800 0.063 0.000 0.944 61 D HN 0.693 nan 8.370 nan 0.000 0.447 62 S N -0.682 114.999 115.700 -0.032 0.000 2.465 62 S HA -0.098 4.372 4.470 -0.000 0.000 0.241 62 S C 1.883 176.378 174.600 -0.175 0.000 1.000 62 S CA 0.762 58.916 58.200 -0.076 0.000 0.964 62 S CB -0.088 63.078 63.200 -0.057 0.000 0.763 62 S HN 0.140 nan 8.310 nan 0.000 0.512 63 V N 0.399 120.167 119.914 -0.243 0.000 3.307 63 V HA 0.265 4.385 4.120 -0.000 0.000 0.244 63 V C 0.941 176.850 176.094 -0.309 0.000 1.196 63 V CA -0.129 61.893 62.300 -0.463 0.000 1.132 63 V CB -0.113 31.285 31.823 -0.709 0.000 0.875 63 V HN 0.398 nan 8.190 nan 0.000 0.468 64 K N 0.842 121.135 120.400 -0.178 0.000 2.530 64 K HA 0.168 4.488 4.320 -0.000 0.000 0.280 64 K C 1.224 177.706 176.600 -0.196 0.000 1.004 64 K CA 1.302 57.477 56.287 -0.188 0.000 1.071 64 K CB 0.055 32.523 32.500 -0.054 0.000 0.876 64 K HN 0.439 nan 8.250 nan 0.000 0.487 65 G N 3.946 112.583 108.800 -0.273 0.000 2.284 65 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.230 65 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.230 65 G C 0.957 175.782 174.900 -0.124 0.000 1.021 65 G CA 0.362 45.358 45.100 -0.174 0.000 0.619 65 G HN 0.685 nan 8.290 nan 0.000 0.510 66 R N -0.968 119.479 120.500 -0.088 0.000 2.167 66 R HA 0.395 4.735 4.340 -0.000 0.000 0.201 66 R C 0.682 177.124 176.300 0.237 0.000 1.024 66 R CA 0.393 56.529 56.100 0.061 0.000 1.053 66 R CB 0.136 30.493 30.300 0.095 0.000 0.987 66 R HN 0.284 nan 8.270 nan 0.000 0.493 67 F N 1.002 120.850 119.950 -0.170 0.000 2.411 67 F HA 0.397 4.924 4.527 -0.000 0.000 0.324 67 F C 0.326 176.042 175.800 -0.140 0.000 1.086 67 F CA -0.949 56.979 58.000 -0.119 0.000 1.028 67 F CB 1.391 40.371 39.000 -0.033 0.000 1.284 67 F HN -0.278 nan 8.300 nan 0.000 0.501 68 T N 2.590 117.267 114.554 0.205 0.000 3.335 68 T HA 0.440 4.789 4.350 -0.000 0.000 0.321 68 T C -0.443 174.414 174.700 0.261 0.000 0.960 68 T CA -0.446 61.801 62.100 0.245 0.000 1.034 68 T CB 0.755 69.665 68.868 0.071 0.000 1.040 68 T HN 0.235 nan 8.240 nan 0.000 0.454 69 I N 3.581 124.365 120.570 0.358 0.000 2.474 69 I HA 0.466 4.636 4.170 -0.000 0.000 0.287 69 I C 0.792 177.021 176.117 0.186 0.000 1.048 69 I CA -0.147 61.268 61.300 0.192 0.000 1.383 69 I CB 1.059 39.121 38.000 0.103 0.000 1.412 69 I HN 0.694 nan 8.210 nan 0.000 0.531 70 S N 4.451 120.289 115.700 0.230 0.000 2.697 70 S HA 0.944 5.414 4.470 -0.000 0.000 0.289 70 S C -0.824 173.978 174.600 0.336 0.000 1.149 70 S CA -0.898 57.442 58.200 0.233 0.000 0.850 70 S CB 2.405 65.719 63.200 0.190 0.000 1.151 70 S HN 0.796 nan 8.310 nan 0.000 0.491 71 A N 0.558 123.568 122.820 0.318 0.000 2.491 71 A HA 0.609 4.929 4.320 -0.000 0.000 0.293 71 A C -1.759 176.030 177.584 0.342 0.000 1.047 71 A CA -0.530 51.739 52.037 0.388 0.000 0.735 71 A CB 1.341 20.555 19.000 0.357 0.000 1.281 71 A HN 0.722 nan 8.150 nan 0.000 0.398 72 D N 2.884 123.527 120.400 0.405 0.000 2.479 72 D HA 0.290 4.930 4.640 -0.000 0.000 0.218 72 D C 1.185 177.644 176.300 0.265 0.000 1.131 72 D CA 0.255 54.432 54.000 0.295 0.000 0.916 72 D CB 0.882 41.885 40.800 0.339 0.000 1.022 72 D HN 0.459 nan 8.370 nan 0.000 0.515 73 T N 0.898 115.570 114.554 0.196 0.000 2.737 73 T HA -0.209 4.140 4.350 -0.000 0.000 0.269 73 T C 1.929 176.701 174.700 0.120 0.000 1.040 73 T CA 1.580 63.771 62.100 0.152 0.000 1.142 73 T CB -0.006 68.864 68.868 0.003 0.000 0.861 73 T HN 0.396 nan 8.240 nan 0.000 0.456 74 S N 0.933 116.682 115.700 0.082 0.000 2.359 74 S HA -0.188 4.281 4.470 -0.000 0.000 0.223 74 S C 1.960 176.588 174.600 0.046 0.000 1.039 74 S CA 1.489 59.719 58.200 0.050 0.000 1.042 74 S CB -0.221 63.004 63.200 0.042 0.000 0.915 74 S HN 0.259 nan 8.310 nan 0.000 0.439 75 K N 1.490 121.927 120.400 0.062 0.000 2.439 75 K HA 0.220 4.540 4.320 -0.000 0.000 0.197 75 K C 0.699 177.273 176.600 -0.043 0.000 1.041 75 K CA 0.268 56.569 56.287 0.023 0.000 0.970 75 K CB -0.412 32.124 32.500 0.059 0.000 0.773 75 K HN 0.585 nan 8.250 nan 0.000 0.479 76 N N 0.407 119.107 118.700 0.000 0.000 2.783 76 N HA -0.156 4.584 4.740 -0.000 0.000 0.247 76 N C -1.361 173.825 175.510 -0.541 0.000 1.089 76 N CA 0.790 53.783 53.050 -0.095 0.000 0.690 76 N CB -0.722 37.673 38.487 -0.154 0.000 0.991 76 N HN 0.108 nan 8.380 nan 0.000 0.552 77 T N 0.028 114.247 114.554 -0.559 0.000 2.916 77 T HA 0.668 5.018 4.350 -0.000 0.000 0.298 77 T C -0.480 173.785 174.700 -0.725 0.000 1.031 77 T CA -0.215 61.440 62.100 -0.743 0.000 0.993 77 T CB 2.099 70.653 68.868 -0.523 0.000 1.045 77 T HN 0.341 nan 8.240 nan 0.000 0.454 78 A N 2.276 124.674 122.820 -0.703 0.000 2.325 78 A HA 0.883 5.203 4.320 -0.000 0.000 0.333 78 A C -1.659 175.774 177.584 -0.252 0.000 1.155 78 A CA -0.637 51.286 52.037 -0.189 0.000 0.814 78 A CB 0.715 19.767 19.000 0.086 0.000 1.206 78 A HN 0.786 nan 8.150 nan 0.000 0.482 79 Y N 0.071 120.543 120.300 0.286 0.000 2.477 79 Y HA 0.585 5.135 4.550 -0.000 0.000 0.347 79 Y C -0.536 175.414 175.900 0.082 0.000 0.981 79 Y CA -0.812 57.397 58.100 0.182 0.000 1.033 79 Y CB 2.206 40.706 38.460 0.067 0.000 1.245 79 Y HN 0.553 nan 8.280 nan 0.000 0.455 80 L N 3.463 124.641 121.223 -0.076 0.000 2.342 80 L HA 0.530 4.870 4.340 -0.000 0.000 0.276 80 L C -0.827 175.815 176.870 -0.381 0.000 0.997 80 L CA -0.650 53.927 54.840 -0.438 0.000 0.838 80 L CB 1.198 42.493 42.059 -1.273 0.000 1.224 80 L HN 0.678 nan 8.230 nan 0.000 0.416 81 Q N 4.532 124.183 119.800 -0.248 0.000 2.235 81 Q HA 0.849 5.189 4.340 -0.000 0.000 0.250 81 Q C -1.796 173.938 176.000 -0.443 0.000 0.909 81 Q CA -0.024 55.614 55.803 -0.274 0.000 0.910 81 Q CB 1.233 29.884 28.738 -0.145 0.000 1.223 81 Q HN 0.720 nan 8.270 nan 0.000 0.432 82 L N 2.735 123.988 121.223 0.051 0.000 2.700 82 L HA 0.520 4.860 4.340 -0.000 0.000 0.255 82 L C -0.662 176.251 176.870 0.073 0.000 0.933 82 L CA -0.697 54.192 54.840 0.083 0.000 0.920 82 L CB 2.086 44.165 42.059 0.033 0.000 1.472 82 L HN 0.646 nan 8.230 nan 0.000 0.426 83 R N 0.304 120.859 120.500 0.091 0.000 2.943 83 R HA 0.715 5.055 4.340 -0.000 0.000 0.246 83 R C 0.740 177.088 176.300 0.080 0.000 1.201 83 R CA -0.217 55.925 56.100 0.071 0.000 1.056 83 R CB 1.442 31.778 30.300 0.060 0.000 1.243 83 R HN 0.756 nan 8.270 nan 0.000 0.498 84 A N 1.065 123.926 122.820 0.069 0.000 1.933 84 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 84 A C 1.754 179.388 177.584 0.084 0.000 1.175 84 A CA 1.675 53.758 52.037 0.076 0.000 0.628 84 A CB -0.511 18.527 19.000 0.064 0.000 0.814 84 A HN 0.835 nan 8.150 nan 0.000 0.444 85 E N 0.136 120.381 120.200 0.074 0.000 2.268 85 E HA -0.207 4.142 4.350 -0.000 0.000 0.195 85 E C 0.341 177.001 176.600 0.100 0.000 0.995 85 E CA 1.305 57.749 56.400 0.073 0.000 0.836 85 E CB -0.571 29.160 29.700 0.052 0.000 0.763 85 E HN 0.494 nan 8.360 nan 0.000 0.491 86 D N 1.443 121.922 120.400 0.133 0.000 2.371 86 D HA -0.023 4.617 4.640 -0.000 0.000 0.221 86 D C 0.012 176.468 176.300 0.260 0.000 0.986 86 D CA 0.603 54.737 54.000 0.223 0.000 0.899 86 D CB -0.292 40.665 40.800 0.263 0.000 0.902 86 D HN 0.065 nan 8.370 nan 0.000 0.530 87 T N 1.296 115.955 114.554 0.175 0.000 2.829 87 T HA 0.424 4.774 4.350 -0.000 0.000 0.293 87 T C 0.264 175.057 174.700 0.156 0.000 0.970 87 T CA 0.164 62.362 62.100 0.164 0.000 1.168 87 T CB 0.594 69.536 68.868 0.123 0.000 0.911 87 T HN 0.160 nan 8.240 nan 0.000 0.535 88 A N 3.242 126.178 122.820 0.193 0.000 2.438 88 A HA 0.648 4.968 4.320 -0.000 0.000 0.301 88 A C -1.312 176.319 177.584 0.078 0.000 1.101 88 A CA -0.817 51.262 52.037 0.070 0.000 0.621 88 A CB 0.858 19.794 19.000 -0.107 0.000 1.350 88 A HN 0.547 nan 8.150 nan 0.000 0.496 89 V N 0.801 120.663 119.914 -0.086 0.000 2.370 89 V HA 0.459 4.579 4.120 -0.000 0.000 0.279 89 V C -1.287 174.592 176.094 -0.358 0.000 1.029 89 V CA -0.194 62.008 62.300 -0.164 0.000 0.870 89 V CB 0.606 32.264 31.823 -0.275 0.000 0.984 89 V HN 0.632 nan 8.190 nan 0.000 0.451 90 Y N 4.439 124.612 120.300 -0.212 0.000 2.353 90 Y HA 0.550 5.100 4.550 -0.000 0.000 0.340 90 Y C -0.205 175.718 175.900 0.038 0.000 0.972 90 Y CA -0.552 57.551 58.100 0.005 0.000 1.157 90 Y CB 0.992 39.531 38.460 0.132 0.000 1.157 90 Y HN 0.545 nan 8.280 nan 0.000 0.495 91 Y N 2.187 122.757 120.300 0.450 0.000 2.360 91 Y HA 0.499 5.049 4.550 -0.000 0.000 0.337 91 Y C 0.253 176.229 175.900 0.127 0.000 1.039 91 Y CA -1.231 57.074 58.100 0.342 0.000 1.109 91 Y CB 1.175 39.921 38.460 0.477 0.000 1.201 91 Y HN 0.640 nan 8.280 nan 0.000 0.458 92 c N 1.087 119.616 118.600 -0.119 0.000 2.358 92 c HA 0.992 5.562 4.570 -0.000 0.000 0.342 92 c C -0.097 173.781 174.090 -0.352 0.000 1.234 92 c CA -0.710 55.228 56.329 -0.653 0.000 1.969 92 c CB -0.014 41.715 42.510 -1.302 0.000 2.346 92 c HN 0.977 nan 8.230 nan 0.000 0.525 93 A N 3.289 125.848 122.820 -0.435 0.000 2.455 93 A HA 0.841 5.160 4.320 -0.000 0.000 0.300 93 A C -0.324 177.087 177.584 -0.289 0.000 1.040 93 A CA -0.725 50.987 52.037 -0.542 0.000 0.697 93 A CB 1.075 19.217 19.000 -1.431 0.000 1.265 93 A HN 1.214 nan 8.150 nan 0.000 0.407 94 R N 0.928 121.330 120.500 -0.162 0.000 2.560 94 R HA 0.521 4.861 4.340 -0.000 0.000 0.270 94 R C -0.823 175.484 176.300 0.012 0.000 1.074 94 R CA -0.197 55.887 56.100 -0.025 0.000 1.140 94 R CB 0.292 30.543 30.300 -0.081 0.000 1.073 94 R HN 0.828 nan 8.270 nan 0.000 0.527 95 Y N 2.855 123.121 120.300 -0.056 0.000 2.320 95 Y HA 0.318 4.868 4.550 -0.000 0.000 0.334 95 Y C -1.143 174.791 175.900 0.058 0.000 1.055 95 Y CA -0.874 57.195 58.100 -0.052 0.000 1.143 95 Y CB 0.705 39.092 38.460 -0.122 0.000 1.193 95 Y HN 0.675 nan 8.280 nan 0.000 0.477 96 Y N 3.746 123.717 120.300 -0.548 0.000 2.534 96 Y HA 0.572 5.121 4.550 -0.000 0.000 0.338 96 Y C 0.695 176.204 175.900 -0.651 0.000 1.279 96 Y CA -0.684 57.158 58.100 -0.430 0.000 1.436 96 Y CB 0.813 39.114 38.460 -0.264 0.000 1.573 96 Y HN 0.803 nan 8.280 nan 0.000 0.567 97 G N 1.075 109.382 108.800 -0.822 0.000 2.254 97 G HA2 0.226 4.185 3.960 -0.000 0.000 0.253 97 G HA3 0.226 4.185 3.960 -0.000 0.000 0.253 97 G C 0.561 175.249 174.900 -0.353 0.000 1.246 97 G CA 0.763 45.533 45.100 -0.550 0.000 0.946 97 G HN 1.036 nan 8.290 nan 0.000 0.474 98 T N 0.024 114.437 114.554 -0.235 0.000 4.386 98 T HA -0.035 4.315 4.350 -0.000 0.000 0.320 98 T C 0.865 175.502 174.700 -0.104 0.000 0.916 98 T CA 2.146 64.196 62.100 -0.083 0.000 2.028 98 T CB -1.404 67.425 68.868 -0.065 0.000 1.935 98 T HN 2.897 nan 8.240 nan 0.000 0.894 99 G N -0.122 108.455 108.800 -0.372 0.000 2.653 99 G HA2 0.317 4.277 3.960 -0.000 0.000 0.656 99 G HA3 0.317 4.277 3.960 -0.000 0.000 0.656 99 G C -1.082 173.641 174.900 -0.295 0.000 1.419 99 G CA -0.402 44.563 45.100 -0.224 0.000 0.862 99 G HN 0.569 nan 8.290 nan 0.000 0.639 100 M N 2.118 121.753 119.600 0.059 0.000 2.259 100 M HA 0.399 4.878 4.480 -0.000 0.000 0.304 100 M C 0.637 176.955 176.300 0.029 0.000 1.019 100 M CA -0.839 54.449 55.300 -0.020 0.000 0.922 100 M CB 2.126 34.572 32.600 -0.257 0.000 1.600 100 M HN 0.707 nan 8.290 nan 0.000 0.433 101 D N 1.449 121.782 120.400 -0.112 0.000 2.431 101 D HA -0.015 4.625 4.640 -0.000 0.000 0.235 101 D C -0.286 175.852 176.300 -0.271 0.000 0.980 101 D CA 1.034 54.849 54.000 -0.310 0.000 0.912 101 D CB 0.084 40.513 40.800 -0.618 0.000 1.056 101 D HN 0.459 nan 8.370 nan 0.000 0.494 102 Y N -0.496 119.789 120.300 -0.024 0.000 2.328 102 Y HA 0.427 4.977 4.550 -0.000 0.000 0.337 102 Y C -0.643 175.275 175.900 0.031 0.000 0.966 102 Y CA -1.176 56.942 58.100 0.031 0.000 1.136 102 Y CB 1.224 39.638 38.460 -0.077 0.000 1.170 102 Y HN -0.179 nan 8.280 nan 0.000 0.470 103 W N 1.376 122.713 121.300 0.061 0.000 2.639 103 W HA 0.670 5.330 4.660 -0.000 0.000 0.347 103 W C 0.362 176.910 176.519 0.049 0.000 1.067 103 W CA -1.180 56.173 57.345 0.014 0.000 1.218 103 W CB 1.332 30.730 29.460 -0.103 0.000 1.393 103 W HN 0.639 nan 8.180 nan 0.000 0.557 104 G N 0.747 109.717 108.800 0.282 0.000 2.572 104 G HA2 0.282 4.241 3.960 -0.000 0.000 0.261 104 G HA3 0.282 4.241 3.960 -0.000 0.000 0.261 104 G C 0.445 175.533 174.900 0.314 0.000 1.197 104 G CA -0.414 44.826 45.100 0.233 0.000 0.870 104 G HN 0.545 nan 8.290 nan 0.000 0.548 105 Q N -0.077 119.863 119.800 0.234 0.000 2.181 105 Q HA 0.261 4.601 4.340 -0.000 0.000 0.205 105 Q C 1.229 177.440 176.000 0.351 0.000 0.980 105 Q CA 0.760 56.701 55.803 0.231 0.000 0.862 105 Q CB -0.575 28.246 28.738 0.139 0.000 0.905 105 Q HN 1.760 nan 8.270 nan 0.000 0.429 106 G N -0.070 108.939 108.800 0.347 0.000 3.055 106 G HA2 0.017 3.976 3.960 -0.000 0.000 0.686 106 G HA3 0.017 3.976 3.960 -0.000 0.000 0.686 106 G C -0.412 174.543 174.900 0.091 0.000 1.087 106 G CA -0.434 44.801 45.100 0.226 0.000 0.779 106 G HN 0.563 nan 8.290 nan 0.000 0.599 107 T N 1.014 115.616 114.554 0.081 0.000 2.895 107 T HA 0.707 5.057 4.350 -0.000 0.000 0.283 107 T C 0.333 175.060 174.700 0.046 0.000 1.014 107 T CA -1.032 61.105 62.100 0.061 0.000 1.037 107 T CB 2.338 71.253 68.868 0.078 0.000 1.006 107 T HN 1.228 nan 8.240 nan 0.000 0.468 108 L N 3.446 124.676 121.223 0.013 0.000 2.255 108 L HA 0.489 4.829 4.340 -0.000 0.000 0.289 108 L C -1.050 175.828 176.870 0.013 0.000 1.046 108 L CA -0.610 54.238 54.840 0.014 0.000 0.816 108 L CB 0.626 42.666 42.059 -0.032 0.000 1.197 108 L HN 0.577 nan 8.230 nan 0.000 0.427 109 V N 4.511 124.471 119.914 0.075 0.000 2.350 109 V HA 0.297 4.417 4.120 -0.000 0.000 0.276 109 V C 0.467 176.596 176.094 0.058 0.000 1.028 109 V CA -0.364 61.945 62.300 0.014 0.000 0.860 109 V CB 1.437 33.203 31.823 -0.094 0.000 0.990 109 V HN 0.837 nan 8.190 nan 0.000 0.453 110 T N 5.256 119.822 114.554 0.021 0.000 2.864 110 T HA 0.470 4.820 4.350 -0.000 0.000 0.310 110 T C -0.679 174.066 174.700 0.075 0.000 1.040 110 T CA -0.360 61.769 62.100 0.047 0.000 0.977 110 T CB 0.815 69.679 68.868 -0.007 0.000 0.976 110 T HN 0.322 nan 8.240 nan 0.000 0.459 111 V N 5.156 125.127 119.914 0.095 0.000 2.389 111 V HA 0.653 4.773 4.120 -0.000 0.000 0.264 111 V C 0.431 176.603 176.094 0.130 0.000 1.049 111 V CA -0.184 62.173 62.300 0.095 0.000 0.932 111 V CB 0.724 32.598 31.823 0.085 0.000 1.011 111 V HN 0.932 nan 8.190 nan 0.000 0.475 112 S N 2.703 118.492 115.700 0.147 0.000 2.552 112 S HA 0.336 4.806 4.470 -0.000 0.000 0.272 112 S C 0.736 175.406 174.600 0.118 0.000 1.150 112 S CA 0.047 58.343 58.200 0.161 0.000 0.849 112 S CB 2.089 65.467 63.200 0.297 0.000 1.113 112 S HN 0.817 nan 8.310 nan 0.000 0.458 113 S N 1.774 117.512 115.700 0.063 0.000 2.562 113 S HA 0.378 4.848 4.470 -0.000 0.000 0.221 113 S C 0.975 175.577 174.600 0.003 0.000 0.975 113 S CA 0.254 58.472 58.200 0.031 0.000 0.918 113 S CB -0.336 62.870 63.200 0.010 0.000 0.772 113 S HN 1.054 nan 8.310 nan 0.000 0.531 114 A N 1.986 124.785 122.820 -0.034 0.000 2.386 114 A HA 0.575 4.895 4.320 -0.000 0.000 0.246 114 A C 0.668 178.208 177.584 -0.074 0.000 1.089 114 A CA -0.418 51.518 52.037 -0.169 0.000 0.790 114 A CB 0.019 18.698 19.000 -0.535 0.000 1.042 114 A HN 0.371 nan 8.150 nan 0.000 0.497 115 S N -0.532 115.101 115.700 -0.111 0.000 2.624 115 S HA 0.421 4.890 4.470 -0.000 0.000 0.263 115 S C 0.232 174.903 174.600 0.118 0.000 1.287 115 S CA -0.320 57.881 58.200 0.002 0.000 0.990 115 S CB 0.757 63.946 63.200 -0.019 0.000 0.950 115 S HN 0.721 nan 8.310 nan 0.000 0.561 116 T N 2.989 117.644 114.554 0.168 0.000 2.767 116 T HA 0.379 4.729 4.350 -0.000 0.000 0.288 116 T C -0.237 174.573 174.700 0.185 0.000 0.963 116 T CA -0.513 61.740 62.100 0.256 0.000 1.019 116 T CB 0.420 69.410 68.868 0.204 0.000 0.923 116 T HN 0.195 nan 8.240 nan 0.000 0.468 117 K N 1.994 122.527 120.400 0.222 0.000 2.397 117 K HA 0.531 4.851 4.320 -0.000 0.000 0.253 117 K C 0.199 176.802 176.600 0.005 0.000 0.932 117 K CA -0.554 55.801 56.287 0.113 0.000 0.795 117 K CB 2.155 34.721 32.500 0.110 0.000 1.159 117 K HN 0.797 nan 8.250 nan 0.000 0.424 118 G N 3.529 112.297 108.800 -0.054 0.000 2.476 118 G HA2 0.374 4.334 3.960 -0.000 0.000 0.269 118 G HA3 0.374 4.334 3.960 -0.000 0.000 0.269 118 G C -2.366 172.455 174.900 -0.131 0.000 1.195 118 G CA -0.871 44.117 45.100 -0.188 0.000 0.843 118 G HN 0.272 nan 8.290 nan 0.000 0.545 119 P HA 0.255 nan 4.420 nan 0.000 0.277 119 P C -0.406 176.826 177.300 -0.113 0.000 1.240 119 P CA -0.402 62.666 63.100 -0.054 0.000 0.798 119 P CB 1.458 33.119 31.700 -0.066 0.000 0.979 120 S N 0.650 116.265 115.700 -0.142 0.000 2.525 120 S HA 0.387 4.856 4.470 -0.000 0.000 0.278 120 S C 0.032 174.265 174.600 -0.611 0.000 1.234 120 S CA -0.615 57.361 58.200 -0.373 0.000 1.058 120 S CB 0.711 63.697 63.200 -0.356 0.000 0.983 120 S HN 0.224 nan 8.310 nan 0.000 0.495 121 V N 4.238 123.742 119.914 -0.683 0.000 2.378 121 V HA 0.507 4.626 4.120 -0.000 0.000 0.288 121 V C -1.150 174.600 176.094 -0.574 0.000 1.016 121 V CA -0.578 61.419 62.300 -0.504 0.000 0.840 121 V CB 0.302 31.977 31.823 -0.245 0.000 0.994 121 V HN 0.735 nan 8.190 nan 0.000 0.431 122 F N 6.144 126.120 119.950 0.042 0.000 2.495 122 F HA 0.658 5.185 4.527 -0.000 0.000 0.327 122 F C -2.209 173.630 175.800 0.065 0.000 1.103 122 F CA -3.057 54.972 58.000 0.047 0.000 0.949 122 F CB 1.931 40.959 39.000 0.046 0.000 1.142 122 F HN 0.270 nan 8.300 nan 0.000 0.457 123 P HA 0.254 nan 4.420 nan 0.000 0.285 123 P C -0.892 176.520 177.300 0.186 0.000 1.259 123 P CA -0.236 62.983 63.100 0.198 0.000 0.794 123 P CB 1.314 33.115 31.700 0.168 0.000 0.940 124 L N 2.538 123.874 121.223 0.188 0.000 2.315 124 L HA 0.433 4.773 4.340 -0.000 0.000 0.278 124 L C 0.949 177.889 176.870 0.118 0.000 1.088 124 L CA -0.744 54.182 54.840 0.144 0.000 0.899 124 L CB 0.359 42.508 42.059 0.149 0.000 1.277 124 L HN 0.365 nan 8.230 nan 0.000 0.431 125 A N 5.724 128.601 122.820 0.096 0.000 2.401 125 A HA 0.631 4.951 4.320 -0.000 0.000 0.259 125 A C -1.942 175.672 177.584 0.051 0.000 1.103 125 A CA -0.993 51.092 52.037 0.080 0.000 0.789 125 A CB -0.120 18.925 19.000 0.075 0.000 1.035 125 A HN 0.445 nan 8.150 nan 0.000 0.491 126 P HA 0.272 nan 4.420 nan 0.000 0.274 126 P C 0.294 177.607 177.300 0.021 0.000 1.256 126 P CA -0.169 62.941 63.100 0.015 0.000 0.795 126 P CB 1.531 33.229 31.700 -0.003 0.000 1.038 127 S N -0.284 115.424 115.700 0.013 0.000 4.311 127 S HA 0.470 4.940 4.470 -0.000 0.000 0.200 127 S C 0.421 175.028 174.600 0.012 0.000 1.007 127 S CA -0.238 57.971 58.200 0.014 0.000 1.754 127 S CB -0.159 63.047 63.200 0.011 0.000 0.728 127 S HN 0.567 nan 8.310 nan 0.000 0.760 135 T N 1.451 116.000 114.554 -0.009 0.000 2.824 135 T HA 0.754 5.104 4.350 -0.000 0.000 0.282 135 T C -0.349 174.337 174.700 -0.024 0.000 0.993 135 T CA 0.366 62.456 62.100 -0.017 0.000 0.967 135 T CB 1.878 70.735 68.868 -0.018 0.000 0.960 135 T HN 0.953 nan 8.240 nan 0.000 0.441 136 A N 2.220 125.017 122.820 -0.039 0.000 2.324 136 A HA 0.908 5.227 4.320 -0.000 0.000 0.330 136 A C -0.103 177.429 177.584 -0.087 0.000 1.165 136 A CA -0.839 51.168 52.037 -0.049 0.000 0.813 136 A CB 0.813 19.788 19.000 -0.042 0.000 1.197 136 A HN 1.072 nan 8.150 nan 0.000 0.484 137 A N 1.443 124.219 122.820 -0.073 0.000 2.340 137 A HA 0.853 5.173 4.320 -0.000 0.000 0.331 137 A C -0.629 176.898 177.584 -0.096 0.000 1.140 137 A CA -0.427 51.555 52.037 -0.092 0.000 0.801 137 A CB 0.666 19.644 19.000 -0.037 0.000 1.234 137 A HN 2.032 nan 8.150 nan 0.000 0.469 138 L N -1.101 120.034 121.223 -0.147 0.000 2.720 138 L HA 1.066 5.406 4.340 -0.000 0.000 0.261 138 L C -0.101 176.726 176.870 -0.071 0.000 1.046 138 L CA 0.083 54.866 54.840 -0.094 0.000 0.886 138 L CB 1.290 43.270 42.059 -0.131 0.000 1.493 138 L HN 1.464 nan 8.230 nan 0.000 0.407 139 G N -1.447 107.431 108.800 0.130 0.000 2.489 139 G HA2 0.554 4.514 3.960 -0.000 0.000 0.305 139 G HA3 0.554 4.514 3.960 -0.000 0.000 0.305 139 G C -2.027 173.163 174.900 0.483 0.000 1.311 139 G CA -0.332 44.993 45.100 0.376 0.000 0.813 139 G HN 0.806 nan 8.290 nan 0.000 0.480 140 c N -0.435 118.438 118.600 0.455 0.000 2.455 140 c HA 0.748 5.318 4.570 -0.000 0.000 0.320 140 c C -0.436 173.779 174.090 0.208 0.000 1.226 140 c CA -0.506 55.966 56.329 0.238 0.000 1.569 140 c CB 0.757 43.289 42.510 0.038 0.000 2.200 140 c HN 0.739 nan 8.230 nan 0.000 0.491 141 L N 4.699 126.034 121.223 0.187 0.000 2.272 141 L HA 0.636 4.976 4.340 -0.000 0.000 0.289 141 L C -0.522 176.432 176.870 0.139 0.000 1.032 141 L CA 0.221 55.179 54.840 0.198 0.000 0.810 141 L CB 1.259 43.475 42.059 0.262 0.000 1.205 141 L HN 0.507 nan 8.230 nan 0.000 0.422 142 V N 5.802 125.802 119.914 0.144 0.000 2.239 142 V HA 0.381 4.500 4.120 -0.000 0.000 0.267 142 V C 0.144 176.374 176.094 0.226 0.000 1.056 142 V CA -0.659 61.711 62.300 0.116 0.000 0.830 142 V CB 0.501 32.387 31.823 0.105 0.000 1.090 142 V HN 0.705 nan 8.190 nan 0.000 0.459 143 K N 2.661 123.159 120.400 0.164 0.000 2.123 143 K HA 0.394 4.713 4.320 -0.000 0.000 0.259 143 K C -0.573 176.126 176.600 0.166 0.000 0.960 143 K CA -0.498 55.906 56.287 0.196 0.000 0.872 143 K CB 0.840 33.505 32.500 0.275 0.000 1.079 143 K HN 0.600 nan 8.250 nan 0.000 0.440 144 D N 2.285 122.746 120.400 0.101 0.000 3.357 144 D HA -0.222 4.418 4.640 -0.000 0.000 0.238 144 D C -1.383 174.984 176.300 0.112 0.000 1.126 144 D CA 1.306 55.341 54.000 0.058 0.000 0.984 144 D CB -1.027 39.817 40.800 0.074 0.000 0.925 144 D HN 0.537 nan 8.370 nan 0.000 0.414 145 Y N -0.884 119.474 120.300 0.097 0.000 2.615 145 Y HA 0.812 5.362 4.550 -0.000 0.000 0.341 145 Y C -1.374 174.710 175.900 0.306 0.000 1.089 145 Y CA -1.611 56.522 58.100 0.056 0.000 1.049 145 Y CB 1.733 40.114 38.460 -0.132 0.000 1.296 145 Y HN 0.025 nan 8.280 nan 0.000 0.470 146 F N 2.901 123.066 119.950 0.359 0.000 2.672 146 F HA 0.681 5.207 4.527 -0.000 0.000 0.311 146 F C -3.057 173.003 175.800 0.434 0.000 1.113 146 F CA -1.931 56.319 58.000 0.417 0.000 0.996 146 F CB 2.307 41.436 39.000 0.215 0.000 1.286 146 F HN 0.445 nan 8.300 nan 0.000 0.441 147 P HA 0.258 nan 4.420 nan 0.000 0.321 147 P C -0.921 176.301 177.300 -0.130 0.000 1.304 147 P CA -0.228 62.373 63.100 -0.832 0.000 0.759 147 P CB 0.892 32.008 31.700 -0.973 0.000 1.385 148 E N 0.157 120.156 120.200 -0.335 0.000 2.408 148 E HA 0.174 4.524 4.350 -0.000 0.000 0.259 148 E C -1.821 174.653 176.600 -0.211 0.000 1.110 148 E CA -0.717 55.537 56.400 -0.244 0.000 0.929 148 E CB -0.462 29.010 29.700 -0.380 0.000 0.971 148 E HN 0.413 nan 8.360 nan 0.000 0.438 149 P HA 0.349 nan 4.420 nan 0.000 0.288 149 P C -0.957 176.202 177.300 -0.236 0.000 1.300 149 P CA -0.692 62.309 63.100 -0.166 0.000 0.910 149 P CB 1.316 32.939 31.700 -0.129 0.000 1.256 150 V N 0.548 120.334 119.914 -0.215 0.000 2.495 150 V HA 0.504 4.623 4.120 -0.000 0.000 0.298 150 V C 0.301 176.311 176.094 -0.140 0.000 1.031 150 V CA -0.348 61.795 62.300 -0.261 0.000 0.871 150 V CB 1.727 33.263 31.823 -0.479 0.000 0.988 150 V HN 0.822 nan 8.190 nan 0.000 0.432 151 T N 2.110 116.589 114.554 -0.125 0.000 2.823 151 T HA 0.818 5.168 4.350 -0.000 0.000 0.279 151 T C -0.805 173.840 174.700 -0.093 0.000 0.998 151 T CA -0.646 61.404 62.100 -0.083 0.000 0.994 151 T CB 1.594 70.419 68.868 -0.072 0.000 0.960 151 T HN 0.333 nan 8.240 nan 0.000 0.448 152 V N 3.073 122.942 119.914 -0.074 0.000 2.656 152 V HA 0.829 4.949 4.120 -0.000 0.000 0.307 152 V C -0.089 175.944 176.094 -0.102 0.000 1.051 152 V CA -0.806 61.420 62.300 -0.123 0.000 0.893 152 V CB 1.865 33.623 31.823 -0.108 0.000 0.999 152 V HN 1.288 nan 8.190 nan 0.000 0.426 153 S N 2.147 117.740 115.700 -0.178 0.000 2.564 153 S HA 0.781 5.250 4.470 -0.000 0.000 0.274 153 S C -1.790 172.688 174.600 -0.203 0.000 1.124 153 S CA -0.853 57.297 58.200 -0.083 0.000 0.869 153 S CB 1.610 64.796 63.200 -0.022 0.000 1.105 153 S HN 0.528 nan 8.310 nan 0.000 0.472 154 W N 1.453 122.766 121.300 0.022 0.000 2.478 154 W HA 0.548 5.208 4.660 -0.000 0.000 0.318 154 W C 0.199 176.747 176.519 0.049 0.000 1.062 154 W CA -0.219 57.154 57.345 0.047 0.000 1.210 154 W CB 0.738 30.233 29.460 0.059 0.000 1.325 154 W HN 0.833 nan 8.180 nan 0.000 0.496 155 N N 2.242 121.096 118.700 0.257 0.000 2.716 155 N HA -0.253 4.487 4.740 -0.000 0.000 0.250 155 N C 0.199 175.761 175.510 0.088 0.000 1.033 155 N CA 1.709 54.852 53.050 0.155 0.000 0.727 155 N CB -1.572 37.017 38.487 0.170 0.000 0.950 155 N HN 0.598 nan 8.380 nan 0.000 0.541 156 S N -3.396 112.334 115.700 0.049 0.000 3.476 156 S HA -0.175 4.295 4.470 -0.000 0.000 0.309 156 S C 1.297 175.917 174.600 0.032 0.000 1.222 156 S CA 1.853 60.066 58.200 0.022 0.000 0.922 156 S CB -1.557 61.652 63.200 0.015 0.000 1.023 156 S HN 1.622 nan 8.310 nan 0.000 0.591 157 G N -0.360 108.475 108.800 0.059 0.000 2.201 157 G HA2 0.004 3.964 3.960 -0.000 0.000 0.212 157 G HA3 0.004 3.964 3.960 -0.000 0.000 0.212 157 G C 0.670 175.609 174.900 0.066 0.000 0.994 157 G CA 0.704 45.839 45.100 0.058 0.000 0.644 157 G HN 1.719 nan 8.290 nan 0.000 0.508 158 A N -0.824 122.042 122.820 0.076 0.000 2.235 158 A HA 0.650 4.970 4.320 -0.000 0.000 0.208 158 A C 0.728 178.360 177.584 0.080 0.000 1.172 158 A CA 1.476 53.553 52.037 0.066 0.000 0.786 158 A CB 0.086 19.120 19.000 0.058 0.000 0.804 158 A HN 1.320 nan 8.150 nan 0.000 0.479 159 L N -0.633 120.658 121.223 0.112 0.000 2.439 159 L HA 0.520 4.860 4.340 -0.000 0.000 0.270 159 L C 0.564 177.483 176.870 0.082 0.000 0.972 159 L CA 0.712 55.613 54.840 0.101 0.000 0.836 159 L CB 2.030 44.180 42.059 0.151 0.000 1.255 159 L HN 0.188 nan 8.230 nan 0.000 0.404 160 T N -1.337 113.231 114.554 0.024 0.000 2.993 160 T HA 0.183 4.533 4.350 -0.000 0.000 0.260 160 T C 0.645 175.306 174.700 -0.065 0.000 0.939 160 T CA 0.390 62.485 62.100 -0.008 0.000 0.886 160 T CB 0.024 68.890 68.868 -0.003 0.000 1.209 160 T HN 0.464 nan 8.240 nan 0.000 0.518 161 S N 1.350 117.014 115.700 -0.061 0.000 2.488 161 S HA 0.462 4.932 4.470 -0.000 0.000 0.278 161 S C 1.482 176.006 174.600 -0.126 0.000 1.259 161 S CA 0.680 58.832 58.200 -0.081 0.000 1.061 161 S CB -0.546 62.624 63.200 -0.049 0.000 0.910 161 S HN 1.412 nan 8.310 nan 0.000 0.491 162 G N 3.281 111.984 108.800 -0.163 0.000 2.176 162 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.252 162 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.252 162 G C -0.077 174.662 174.900 -0.269 0.000 1.024 162 G CA 0.136 45.124 45.100 -0.187 0.000 0.755 162 G HN 0.907 nan 8.290 nan 0.000 0.507 163 V N 2.026 121.737 119.914 -0.339 0.000 2.427 163 V HA 0.572 4.691 4.120 -0.000 0.000 0.286 163 V C 0.048 175.865 176.094 -0.462 0.000 1.034 163 V CA -0.799 61.319 62.300 -0.304 0.000 0.893 163 V CB 1.576 33.308 31.823 -0.151 0.000 0.982 163 V HN 0.384 nan 8.190 nan 0.000 0.452 164 H N 2.322 121.316 119.070 -0.127 0.000 2.658 164 H HA 0.388 4.944 4.556 -0.000 0.000 0.337 164 H C -0.643 174.559 175.328 -0.209 0.000 1.009 164 H CA -0.424 55.474 56.048 -0.250 0.000 1.231 164 H CB 2.121 31.612 29.762 -0.452 0.000 1.508 164 H HN 0.497 nan 8.280 nan 0.000 0.517 165 T N 5.156 119.675 114.554 -0.058 0.000 2.801 165 T HA 0.249 4.599 4.350 -0.000 0.000 0.306 165 T C 0.334 175.028 174.700 -0.010 0.000 1.020 165 T CA -0.507 61.618 62.100 0.042 0.000 0.948 165 T CB -0.154 68.768 68.868 0.090 0.000 0.962 165 T HN 0.203 nan 8.240 nan 0.000 0.465 166 F N 3.850 123.885 119.950 0.141 0.000 2.450 166 F HA 0.316 4.843 4.527 -0.000 0.000 0.339 166 F C -1.446 174.417 175.800 0.106 0.000 1.146 166 F CA -1.960 56.108 58.000 0.113 0.000 1.267 166 F CB -0.002 39.059 39.000 0.101 0.000 1.178 166 F HN 0.346 nan 8.300 nan 0.000 0.585 167 P HA 0.104 nan 4.420 nan 0.000 0.268 167 P C -1.035 176.394 177.300 0.214 0.000 1.208 167 P CA -0.314 62.906 63.100 0.199 0.000 0.777 167 P CB 0.396 32.196 31.700 0.166 0.000 0.875 168 A N 2.479 125.410 122.820 0.185 0.000 2.477 168 A HA 0.349 4.668 4.320 -0.000 0.000 0.246 168 A C -0.094 177.631 177.584 0.235 0.000 1.078 168 A CA -0.158 52.011 52.037 0.222 0.000 0.770 168 A CB -0.161 18.944 19.000 0.174 0.000 1.011 168 A HN 0.368 nan 8.150 nan 0.000 0.494 169 V N 3.649 123.692 119.914 0.215 0.000 2.472 169 V HA 0.307 4.427 4.120 -0.000 0.000 0.290 169 V C 0.265 176.434 176.094 0.124 0.000 1.037 169 V CA -0.618 61.772 62.300 0.151 0.000 0.908 169 V CB 1.464 33.333 31.823 0.076 0.000 0.985 169 V HN 0.792 nan 8.190 nan 0.000 0.454 170 L N 4.693 125.940 121.223 0.041 0.000 2.260 170 L HA 0.396 4.736 4.340 -0.000 0.000 0.289 170 L C 0.363 177.156 176.870 -0.129 0.000 1.057 170 L CA -0.132 54.597 54.840 -0.184 0.000 0.811 170 L CB 1.155 43.089 42.059 -0.208 0.000 1.184 170 L HN 0.802 nan 8.230 nan 0.000 0.429 171 Q N 1.216 120.923 119.800 -0.154 0.000 2.316 171 Q HA 0.101 4.441 4.340 -0.000 0.000 0.215 171 Q C 1.296 177.236 176.000 -0.099 0.000 1.020 171 Q CA 0.065 55.810 55.803 -0.096 0.000 0.970 171 Q CB 1.118 29.809 28.738 -0.080 0.000 1.187 171 Q HN 0.796 nan 8.270 nan 0.000 0.546 172 S N -0.647 115.012 115.700 -0.069 0.000 2.419 172 S HA -0.170 4.299 4.470 -0.000 0.000 0.233 172 S C 1.795 176.351 174.600 -0.074 0.000 1.016 172 S CA 1.356 59.519 58.200 -0.062 0.000 0.974 172 S CB -0.397 62.777 63.200 -0.044 0.000 0.786 172 S HN 0.653 nan 8.310 nan 0.000 0.492 173 S N 0.805 116.458 115.700 -0.078 0.000 2.547 173 S HA 0.321 4.791 4.470 -0.000 0.000 0.235 173 S C 1.689 176.216 174.600 -0.122 0.000 0.980 173 S CA 0.571 58.720 58.200 -0.084 0.000 0.941 173 S CB -0.983 62.177 63.200 -0.067 0.000 0.763 173 S HN 1.546 nan 8.310 nan 0.000 0.532 174 G N -0.035 108.674 108.800 -0.151 0.000 2.143 174 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.249 174 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.249 174 G C -0.318 174.437 174.900 -0.242 0.000 0.981 174 G CA 0.261 45.239 45.100 -0.204 0.000 0.665 174 G HN 0.477 nan 8.290 nan 0.000 0.528 175 L N -0.123 120.977 121.223 -0.206 0.000 2.334 175 L HA 0.741 5.080 4.340 -0.000 0.000 0.276 175 L C 0.315 177.014 176.870 -0.285 0.000 1.014 175 L CA -1.551 53.199 54.840 -0.150 0.000 0.815 175 L CB 1.100 43.116 42.059 -0.072 0.000 1.268 175 L HN 0.132 nan 8.230 nan 0.000 0.428 176 Y N 0.700 120.839 120.300 -0.267 0.000 2.301 176 Y HA 0.545 5.095 4.550 -0.000 0.000 0.328 176 Y C 0.659 176.179 175.900 -0.635 0.000 1.242 176 Y CA 0.198 57.985 58.100 -0.521 0.000 1.323 176 Y CB 1.585 39.543 38.460 -0.837 0.000 1.266 176 Y HN 0.530 nan 8.280 nan 0.000 0.527 177 S N 2.857 118.481 115.700 -0.128 0.000 2.566 177 S HA 0.738 5.208 4.470 -0.000 0.000 0.273 177 S C -1.786 172.917 174.600 0.172 0.000 1.157 177 S CA -0.719 57.507 58.200 0.042 0.000 0.938 177 S CB 0.323 63.554 63.200 0.051 0.000 1.087 177 S HN 0.609 nan 8.310 nan 0.000 0.474 178 L N 1.625 123.013 121.223 0.275 0.000 2.341 178 L HA 0.998 5.338 4.340 -0.000 0.000 0.254 178 L C -0.781 176.231 176.870 0.236 0.000 1.040 178 L CA -0.573 54.422 54.840 0.259 0.000 0.837 178 L CB 1.673 43.917 42.059 0.309 0.000 1.425 178 L HN 0.459 nan 8.230 nan 0.000 0.414 179 S N -0.137 115.719 115.700 0.260 0.000 2.513 179 S HA 0.782 5.252 4.470 -0.000 0.000 0.299 179 S C -0.671 174.179 174.600 0.416 0.000 1.087 179 S CA -0.693 57.677 58.200 0.284 0.000 1.012 179 S CB 1.532 64.847 63.200 0.192 0.000 1.044 179 S HN 0.786 nan 8.310 nan 0.000 0.485 180 S N 1.561 117.485 115.700 0.373 0.000 2.659 180 S HA 0.669 5.138 4.470 -0.000 0.000 0.312 180 S C -0.962 173.939 174.600 0.501 0.000 1.114 180 S CA -0.511 57.943 58.200 0.422 0.000 1.063 180 S CB 0.861 64.275 63.200 0.357 0.000 0.996 180 S HN 0.631 nan 8.310 nan 0.000 0.478 181 V N 5.328 125.474 119.914 0.387 0.000 2.864 181 V HA 0.922 5.042 4.120 -0.000 0.000 0.314 181 V C -0.908 175.182 176.094 -0.006 0.000 1.073 181 V CA -0.402 62.035 62.300 0.228 0.000 0.956 181 V CB 2.099 34.093 31.823 0.284 0.000 1.023 181 V HN 0.711 nan 8.190 nan 0.000 0.435 182 V N 4.751 124.517 119.914 -0.246 0.000 2.888 182 V HA 0.756 4.876 4.120 -0.000 0.000 0.309 182 V C -0.316 175.581 176.094 -0.327 0.000 1.114 182 V CA 0.181 62.236 62.300 -0.409 0.000 0.940 182 V CB 2.745 34.028 31.823 -0.900 0.000 1.021 182 V HN 1.135 nan 8.190 nan 0.000 0.426 183 T N 3.776 118.193 114.554 -0.228 0.000 2.837 183 T HA 0.830 5.180 4.350 -0.000 0.000 0.285 183 T C -0.375 174.198 174.700 -0.211 0.000 0.984 183 T CA -0.186 61.809 62.100 -0.175 0.000 1.049 183 T CB 1.327 70.148 68.868 -0.078 0.000 0.947 183 T HN 1.639 nan 8.240 nan 0.000 0.472 184 V N -1.023 118.772 119.914 -0.197 0.000 3.188 184 V HA 0.790 4.910 4.120 -0.000 0.000 0.305 184 V C -3.204 172.849 176.094 -0.068 0.000 1.232 184 V CA -3.135 59.076 62.300 -0.149 0.000 1.043 184 V CB 1.390 33.063 31.823 -0.250 0.000 1.068 184 V HN 0.665 nan 8.190 nan 0.000 0.439 185 P HA 0.330 nan 4.420 nan 0.000 0.269 185 P C 0.691 178.001 177.300 0.017 0.000 1.215 185 P CA 0.144 63.246 63.100 0.004 0.000 0.780 185 P CB 0.883 32.595 31.700 0.019 0.000 0.898 186 S N 0.931 116.638 115.700 0.012 0.000 2.368 186 S HA -0.133 4.337 4.470 -0.000 0.000 0.224 186 S C 1.817 176.437 174.600 0.033 0.000 1.029 186 S CA 1.792 60.002 58.200 0.018 0.000 0.988 186 S CB -0.831 62.376 63.200 0.011 0.000 0.838 186 S HN 0.681 nan 8.310 nan 0.000 0.462 187 S N 2.076 117.794 115.700 0.030 0.000 2.474 187 S HA -0.066 4.404 4.470 -0.000 0.000 0.235 187 S C 1.848 176.473 174.600 0.041 0.000 0.997 187 S CA 1.020 59.239 58.200 0.030 0.000 0.949 187 S CB -0.570 62.643 63.200 0.021 0.000 0.766 187 S HN 0.595 nan 8.310 nan 0.000 0.517 188 S N 1.359 117.096 115.700 0.060 0.000 2.489 188 S HA 0.198 4.667 4.470 -0.000 0.000 0.228 188 S C 0.663 175.324 174.600 0.101 0.000 0.995 188 S CA -0.286 57.961 58.200 0.078 0.000 0.934 188 S CB -0.831 62.439 63.200 0.118 0.000 0.771 188 S HN 0.501 nan 8.310 nan 0.000 0.522 189 L N 1.888 123.185 121.223 0.124 0.000 2.453 189 L HA 0.439 4.779 4.340 -0.000 0.000 0.272 189 L C 1.726 178.641 176.870 0.074 0.000 1.182 189 L CA 0.673 55.596 54.840 0.140 0.000 0.858 189 L CB 0.179 42.308 42.059 0.117 0.000 1.120 189 L HN 0.500 nan 8.230 nan 0.000 0.474 190 G N 1.584 110.420 108.800 0.061 0.000 2.454 190 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.225 190 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.225 190 G C 0.906 175.807 174.900 0.002 0.000 1.138 190 G CA 0.472 45.590 45.100 0.031 0.000 0.667 190 G HN 0.574 nan 8.290 nan 0.000 0.512 191 T N 1.673 116.223 114.554 -0.007 0.000 2.735 191 T HA 0.179 4.529 4.350 -0.000 0.000 0.256 191 T C 1.119 175.772 174.700 -0.078 0.000 1.042 191 T CA 1.317 63.399 62.100 -0.029 0.000 1.147 191 T CB -0.088 68.769 68.868 -0.018 0.000 0.865 191 T HN 0.390 nan 8.240 nan 0.000 0.421 192 Q N 1.906 121.627 119.800 -0.132 0.000 2.340 192 Q HA 0.288 4.628 4.340 -0.000 0.000 0.249 192 Q C -0.691 175.047 176.000 -0.437 0.000 0.957 192 Q CA 0.439 56.054 55.803 -0.314 0.000 0.882 192 Q CB 1.045 29.513 28.738 -0.450 0.000 1.235 192 Q HN 0.247 nan 8.270 nan 0.000 0.439 193 T N 3.536 117.836 114.554 -0.422 0.000 2.756 193 T HA 0.391 4.741 4.350 -0.000 0.000 0.290 193 T C -0.853 173.653 174.700 -0.324 0.000 0.985 193 T CA -0.343 61.592 62.100 -0.274 0.000 0.955 193 T CB 0.037 68.842 68.868 -0.105 0.000 0.930 193 T HN 0.213 nan 8.240 nan 0.000 0.451 194 Y N 3.882 124.253 120.300 0.119 0.000 2.417 194 Y HA 0.517 5.067 4.550 -0.000 0.000 0.336 194 Y C 0.344 176.413 175.900 0.282 0.000 0.961 194 Y CA -1.745 56.484 58.100 0.214 0.000 1.215 194 Y CB -0.013 38.551 38.460 0.173 0.000 1.120 194 Y HN 0.589 nan 8.280 nan 0.000 0.499 195 I N 1.181 121.969 120.570 0.363 0.000 2.493 195 I HA 0.743 4.913 4.170 -0.000 0.000 0.298 195 I C -0.338 175.819 176.117 0.067 0.000 0.998 195 I CA -1.194 60.222 61.300 0.194 0.000 1.137 195 I CB 1.416 39.463 38.000 0.078 0.000 1.310 195 I HN 0.573 nan 8.210 nan 0.000 0.445 196 c N 4.163 122.597 118.600 -0.276 0.000 2.322 196 c HA 0.664 5.234 4.570 -0.000 0.000 0.324 196 c C -0.577 173.231 174.090 -0.471 0.000 1.284 196 c CA -0.504 55.310 56.329 -0.857 0.000 1.606 196 c CB -0.177 41.424 42.510 -1.515 0.000 2.251 196 c HN 0.868 nan 8.230 nan 0.000 0.502 197 N N 3.375 121.822 118.700 -0.421 0.000 2.527 197 N HA 0.477 5.217 4.740 -0.000 0.000 0.236 197 N C -0.562 174.809 175.510 -0.231 0.000 0.999 197 N CA -0.291 52.615 53.050 -0.240 0.000 0.935 197 N CB 1.481 39.876 38.487 -0.153 0.000 1.132 197 N HN 0.658 nan 8.380 nan 0.000 0.511 198 V N 1.980 121.775 119.914 -0.199 0.000 2.509 198 V HA 0.416 4.536 4.120 -0.000 0.000 0.284 198 V C 0.032 176.054 176.094 -0.120 0.000 1.047 198 V CA -0.638 61.562 62.300 -0.166 0.000 0.952 198 V CB 1.289 33.015 31.823 -0.161 0.000 0.988 198 V HN 0.635 nan 8.190 nan 0.000 0.469 199 N N 2.283 120.918 118.700 -0.108 0.000 2.480 199 N HA 0.265 5.005 4.740 -0.000 0.000 0.289 199 N C -1.409 174.057 175.510 -0.074 0.000 1.073 199 N CA -0.528 52.475 53.050 -0.079 0.000 0.885 199 N CB 1.433 39.872 38.487 -0.079 0.000 1.421 199 N HN 0.861 nan 8.380 nan 0.000 0.503 200 H N 2.465 121.443 119.070 -0.155 0.000 2.725 200 H HA 0.358 4.913 4.556 -0.000 0.000 0.283 200 H C 0.616 175.881 175.328 -0.105 0.000 1.110 200 H CA -0.319 55.626 56.048 -0.172 0.000 1.289 200 H CB 0.867 30.508 29.762 -0.201 0.000 1.400 200 H HN 0.446 nan 8.280 nan 0.000 0.493 201 K N 3.834 124.059 120.400 -0.291 0.000 2.026 201 K HA -0.058 4.261 4.320 -0.000 0.000 0.208 201 K C -0.912 175.593 176.600 -0.159 0.000 1.048 201 K CA 1.425 57.602 56.287 -0.183 0.000 0.929 201 K CB -0.591 31.809 32.500 -0.167 0.000 0.713 201 K HN 0.504 nan 8.250 nan 0.000 0.439 202 P HA -0.050 nan 4.420 nan 0.000 0.242 202 P C 0.066 177.401 177.300 0.058 0.000 1.197 202 P CA 1.087 64.121 63.100 -0.111 0.000 0.765 202 P CB 0.232 31.843 31.700 -0.149 0.000 0.936 203 S N -2.153 113.650 115.700 0.172 0.000 2.952 203 S HA 0.146 4.616 4.470 -0.000 0.000 0.251 203 S C 0.420 175.083 174.600 0.105 0.000 1.021 203 S CA -0.542 57.763 58.200 0.176 0.000 1.067 203 S CB -1.016 62.322 63.200 0.230 0.000 1.002 203 S HN -0.119 nan 8.310 nan 0.000 0.574 204 N N 2.427 121.163 118.700 0.060 0.000 2.708 204 N HA -0.124 4.616 4.740 -0.000 0.000 0.251 204 N C -0.663 174.862 175.510 0.025 0.000 1.017 204 N CA 1.705 54.770 53.050 0.025 0.000 0.742 204 N CB -1.825 36.670 38.487 0.013 0.000 0.943 204 N HN 0.857 nan 8.380 nan 0.000 0.539 205 T N -1.301 113.280 114.554 0.044 0.000 2.743 205 T HA 0.401 4.751 4.350 -0.000 0.000 0.292 205 T C 0.254 174.950 174.700 -0.007 0.000 0.972 205 T CA -0.672 61.437 62.100 0.014 0.000 0.967 205 T CB 2.400 71.271 68.868 0.005 0.000 0.926 205 T HN -0.062 nan 8.240 nan 0.000 0.459 206 K N 3.231 123.616 120.400 -0.025 0.000 2.425 206 K HA 0.534 4.854 4.320 -0.000 0.000 0.259 206 K C -1.221 175.349 176.600 -0.050 0.000 0.978 206 K CA -0.613 55.650 56.287 -0.040 0.000 0.883 206 K CB 2.077 34.557 32.500 -0.034 0.000 1.110 206 K HN 0.492 nan 8.250 nan 0.000 0.436 207 V N 2.708 122.581 119.914 -0.070 0.000 2.540 207 V HA 0.310 4.430 4.120 -0.000 0.000 0.302 207 V C -0.609 175.431 176.094 -0.091 0.000 1.035 207 V CA -0.926 61.327 62.300 -0.078 0.000 0.873 207 V CB 2.049 33.813 31.823 -0.097 0.000 0.992 207 V HN 0.567 nan 8.190 nan 0.000 0.428 208 D N 3.292 123.648 120.400 -0.075 0.000 2.434 208 D HA 0.262 4.902 4.640 -0.000 0.000 0.275 208 D C -0.248 176.016 176.300 -0.059 0.000 1.172 208 D CA -0.494 53.459 54.000 -0.077 0.000 0.916 208 D CB 1.686 42.455 40.800 -0.052 0.000 1.041 208 D HN 0.400 nan 8.370 nan 0.000 0.501 209 K N 1.414 121.768 120.400 -0.078 0.000 2.297 209 K HA 0.133 4.453 4.320 -0.000 0.000 0.286 209 K C 0.043 176.646 176.600 0.006 0.000 1.053 209 K CA -0.528 55.737 56.287 -0.036 0.000 0.940 209 K CB 0.954 33.427 32.500 -0.045 0.000 1.019 209 K HN -0.023 nan 8.250 nan 0.000 0.475 210 K N 3.743 124.170 120.400 0.044 0.000 2.297 210 K HA 0.193 4.513 4.320 -0.000 0.000 0.286 210 K C -1.124 175.556 176.600 0.133 0.000 1.053 210 K CA -0.577 55.765 56.287 0.091 0.000 0.940 210 K CB 0.766 33.308 32.500 0.071 0.000 1.019 210 K HN 0.365 nan 8.250 nan 0.000 0.475 211 V N 5.566 125.607 119.914 0.211 0.000 2.370 211 V HA 0.251 4.371 4.120 -0.000 0.000 0.283 211 V C -0.346 175.878 176.094 0.217 0.000 1.023 211 V CA -0.518 61.922 62.300 0.232 0.000 0.857 211 V CB 1.031 33.056 31.823 0.336 0.000 0.985 211 V HN 0.928 nan 8.190 nan 0.000 0.443 212 E N 5.385 125.680 120.200 0.157 0.000 2.393 212 E HA 0.684 5.033 4.350 -0.000 0.000 0.273 212 E C -3.096 173.568 176.600 0.106 0.000 0.918 212 E CA -2.534 53.947 56.400 0.135 0.000 0.773 212 E CB 2.070 31.831 29.700 0.101 0.000 1.275 212 E HN 0.371 nan 8.360 nan 0.000 0.451 213 P HA 0.102 nan 4.420 nan 0.000 0.276 213 P C -0.894 176.440 177.300 0.057 0.000 1.243 213 P CA -0.290 62.852 63.100 0.069 0.000 0.768 213 P CB 0.561 32.298 31.700 0.061 0.000 0.856 214 K N 2.543 122.974 120.400 0.052 0.000 2.379 214 K HA 0.039 4.359 4.320 -0.000 0.000 0.284 214 K C 1.409 178.030 176.600 0.035 0.000 1.044 214 K CA 0.238 56.551 56.287 0.044 0.000 0.974 214 K CB 0.541 33.065 32.500 0.041 0.000 0.962 214 K HN 0.623 nan 8.250 nan 0.000 0.474 215 S N 3.032 118.752 115.700 0.032 0.000 2.412 215 S HA -0.338 4.132 4.470 -0.000 0.000 0.311 215 S C 1.119 175.733 174.600 0.023 0.000 1.182 215 S CA 1.477 59.693 58.200 0.027 0.000 1.365 215 S CB -1.204 62.010 63.200 0.023 0.000 1.295 215 S HN 0.883 nan 8.310 nan 0.000 0.463 216 C N 0.000 119.312 119.300 0.020 0.000 2.653 216 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 216 C CA 0.000 59.029 59.018 0.017 0.000 1.963 216 C CB 0.000 27.749 27.740 0.015 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568