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_T 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 0.000 176.566 176.600 -0.056 0.000 1.382 1 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 1 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 2 V N 4.443 124.251 119.914 -0.176 0.000 2.546 2 V HA 0.452 4.572 4.120 -0.000 0.000 0.284 2 V C 0.242 176.161 176.094 -0.290 0.000 1.050 2 V CA -0.018 62.081 62.300 -0.335 0.000 0.981 2 V CB 1.275 32.483 31.823 -1.025 0.000 0.990 2 V HN 0.619 nan 8.190 nan 0.000 0.474 3 Q N 3.943 123.679 119.800 -0.106 0.000 2.426 3 Q HA 0.714 5.053 4.340 -0.000 0.000 0.278 3 Q C -2.206 173.820 176.000 0.043 0.000 1.007 3 Q CA -1.022 54.763 55.803 -0.030 0.000 0.850 3 Q CB 1.984 30.722 28.738 0.000 0.000 1.427 3 Q HN 0.405 nan 8.270 nan 0.000 0.391 4 L N 1.554 122.812 121.223 0.059 0.000 2.329 4 L HA 0.724 5.064 4.340 -0.000 0.000 0.279 4 L C -1.001 175.887 176.870 0.029 0.000 1.014 4 L CA -0.690 54.173 54.840 0.039 0.000 0.814 4 L CB 2.278 44.360 42.059 0.039 0.000 1.257 4 L HN 0.665 nan 8.230 nan 0.000 0.424 5 V N 2.310 122.220 119.914 -0.008 0.000 2.577 5 V HA 0.509 4.629 4.120 -0.000 0.000 0.303 5 V C -0.440 175.662 176.094 0.013 0.000 1.042 5 V CA -0.830 61.477 62.300 0.012 0.000 0.872 5 V CB 1.825 33.645 31.823 -0.004 0.000 0.998 5 V HN 0.703 nan 8.190 nan 0.000 0.423 6 E N 2.179 122.417 120.200 0.063 0.000 2.222 6 E HA 0.868 5.218 4.350 -0.000 0.000 0.267 6 E C -0.450 176.203 176.600 0.088 0.000 0.963 6 E CA -0.457 56.010 56.400 0.110 0.000 0.837 6 E CB 2.127 31.943 29.700 0.194 0.000 1.183 6 E HN 0.892 nan 8.360 nan 0.000 0.403 7 S N -0.837 114.922 115.700 0.098 0.000 2.587 7 S HA 0.667 5.137 4.470 -0.000 0.000 0.269 7 S C 0.441 175.064 174.600 0.038 0.000 1.154 7 S CA -0.439 57.793 58.200 0.053 0.000 0.824 7 S CB 1.403 64.625 63.200 0.036 0.000 1.118 7 S HN 0.973 nan 8.310 nan 0.000 0.462 8 G N -0.354 108.448 108.800 0.002 0.000 2.176 8 G HA2 0.049 4.009 3.960 -0.000 0.000 0.232 8 G HA3 0.049 4.009 3.960 -0.000 0.000 0.232 8 G C 0.670 175.531 174.900 -0.065 0.000 0.986 8 G CA 0.144 45.227 45.100 -0.028 0.000 0.643 8 G HN 1.613 nan 8.290 nan 0.000 0.522 9 G N -0.422 108.343 108.800 -0.058 0.000 2.606 9 G HA2 0.745 4.705 3.960 -0.000 0.000 0.252 9 G HA3 0.745 4.705 3.960 -0.000 0.000 0.252 9 G C 0.663 175.520 174.900 -0.073 0.000 1.206 9 G CA 1.031 46.082 45.100 -0.081 0.000 0.861 9 G HN 1.695 nan 8.290 nan 0.000 0.561 10 G N -0.965 107.791 108.800 -0.074 0.000 2.404 10 G HA2 0.304 4.264 3.960 -0.000 0.000 0.253 10 G HA3 0.304 4.264 3.960 -0.000 0.000 0.253 10 G C -1.358 173.516 174.900 -0.043 0.000 1.253 10 G CA -0.793 44.269 45.100 -0.064 0.000 0.917 10 G HN 0.846 nan 8.290 nan 0.000 0.480 11 L N 1.134 122.348 121.223 -0.014 0.000 2.292 11 L HA 0.707 5.047 4.340 -0.000 0.000 0.284 11 L C -0.172 176.718 176.870 0.032 0.000 1.065 11 L CA -0.854 54.008 54.840 0.037 0.000 0.806 11 L CB 1.165 43.284 42.059 0.100 0.000 1.175 11 L HN 0.749 nan 8.230 nan 0.000 0.431 12 V N 1.660 121.599 119.914 0.041 0.000 2.808 12 V HA 0.407 4.527 4.120 -0.000 0.000 0.308 12 V C -0.642 175.478 176.094 0.042 0.000 1.099 12 V CA -1.102 61.212 62.300 0.023 0.000 0.920 12 V CB 1.649 33.461 31.823 -0.018 0.000 1.014 12 V HN 0.698 nan 8.190 nan 0.000 0.425 13 Q N 2.515 122.335 119.800 0.033 0.000 2.337 13 Q HA 0.313 4.653 4.340 -0.000 0.000 0.270 13 Q C -2.410 173.606 176.000 0.027 0.000 1.002 13 Q CA -1.372 54.452 55.803 0.034 0.000 0.888 13 Q CB 0.883 29.635 28.738 0.023 0.000 1.222 13 Q HN 0.533 nan 8.270 nan 0.000 0.400 14 P HA -0.106 nan 4.420 nan 0.000 0.266 14 P C 0.658 177.970 177.300 0.019 0.000 1.186 14 P CA 1.096 64.215 63.100 0.031 0.000 0.767 14 P CB 0.279 31.998 31.700 0.032 0.000 0.820 15 G N 1.135 109.946 108.800 0.020 0.000 2.184 15 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.264 15 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.264 15 G C 0.642 175.541 174.900 -0.001 0.000 0.975 15 G CA 0.025 45.131 45.100 0.011 0.000 0.642 15 G HN 0.910 nan 8.290 nan 0.000 0.536 16 G N -0.608 108.189 108.800 -0.006 0.000 2.547 16 G HA2 0.599 4.559 3.960 -0.000 0.000 0.291 16 G HA3 0.599 4.559 3.960 -0.000 0.000 0.291 16 G C 0.060 174.931 174.900 -0.049 0.000 1.211 16 G CA 0.671 45.757 45.100 -0.023 0.000 0.950 16 G HN 0.653 nan 8.290 nan 0.000 0.504 17 S N -0.949 114.710 115.700 -0.069 0.000 2.681 17 S HA 0.780 5.250 4.470 -0.000 0.000 0.299 17 S C -0.872 173.646 174.600 -0.137 0.000 1.113 17 S CA -0.562 57.571 58.200 -0.111 0.000 1.013 17 S CB 1.202 64.341 63.200 -0.102 0.000 1.076 17 S HN 0.456 nan 8.310 nan 0.000 0.534 18 L N 2.188 123.291 121.223 -0.201 0.000 2.666 18 L HA 0.434 4.774 4.340 -0.000 0.000 0.259 18 L C -1.399 175.301 176.870 -0.283 0.000 0.919 18 L CA -0.246 54.462 54.840 -0.220 0.000 0.927 18 L CB 1.970 43.886 42.059 -0.238 0.000 1.423 18 L HN 0.764 nan 8.230 nan 0.000 0.426 19 R N 5.108 125.477 120.500 -0.219 0.000 2.480 19 R HA 0.734 5.074 4.340 -0.000 0.000 0.306 19 R C -1.744 174.458 176.300 -0.163 0.000 0.958 19 R CA -0.630 55.349 56.100 -0.203 0.000 0.861 19 R CB 1.520 31.741 30.300 -0.132 0.000 1.171 19 R HN 0.651 nan 8.270 nan 0.000 0.445 20 L N 2.828 123.923 121.223 -0.214 0.000 2.325 20 L HA 0.490 4.830 4.340 -0.000 0.000 0.278 20 L C -0.431 176.493 176.870 0.092 0.000 1.023 20 L CA -0.852 53.906 54.840 -0.137 0.000 0.811 20 L CB 2.194 44.009 42.059 -0.407 0.000 1.249 20 L HN 0.658 nan 8.230 nan 0.000 0.431 21 S N 1.207 117.019 115.700 0.187 0.000 2.519 21 S HA 0.329 4.799 4.470 -0.000 0.000 0.309 21 S C -0.840 173.832 174.600 0.120 0.000 1.100 21 S CA -0.582 57.705 58.200 0.145 0.000 1.059 21 S CB 1.653 64.934 63.200 0.136 0.000 1.008 21 S HN 0.679 nan 8.310 nan 0.000 0.478 22 c N 4.186 122.791 118.600 0.007 0.000 2.264 22 c HA 0.789 5.359 4.570 -0.000 0.000 0.322 22 c C 0.368 174.283 174.090 -0.291 0.000 1.210 22 c CA -0.450 55.812 56.329 -0.110 0.000 1.539 22 c CB -1.450 40.908 42.510 -0.253 0.000 2.167 22 c HN 0.946 nan 8.230 nan 0.000 0.463 23 A N 5.466 128.155 122.820 -0.219 0.000 2.280 23 A HA 0.729 5.049 4.320 -0.000 0.000 0.320 23 A C 0.416 177.853 177.584 -0.245 0.000 1.366 23 A CA -0.031 51.851 52.037 -0.259 0.000 0.938 23 A CB 0.285 19.191 19.000 -0.156 0.000 1.157 23 A HN 1.523 nan 8.150 nan 0.000 0.536 24 A N 2.379 124.968 122.820 -0.385 0.000 2.340 24 A HA 0.711 5.031 4.320 -0.000 0.000 0.268 24 A C 0.360 177.768 177.584 -0.293 0.000 1.100 24 A CA -0.151 51.681 52.037 -0.342 0.000 0.803 24 A CB 0.334 18.931 19.000 -0.671 0.000 1.043 24 A HN 0.969 nan 8.150 nan 0.000 0.488 25 S N -0.430 115.172 115.700 -0.163 0.000 2.614 25 S HA 0.616 5.086 4.470 -0.000 0.000 0.275 25 S C 0.361 174.965 174.600 0.007 0.000 1.161 25 S CA 0.121 58.256 58.200 -0.108 0.000 0.969 25 S CB 1.562 64.727 63.200 -0.058 0.000 1.059 25 S HN 2.361 nan 8.310 nan 0.000 0.482 26 G N 1.731 110.524 108.800 -0.012 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 -0.319 174.718 174.900 0.228 0.000 0.988 26 G CA 0.377 45.526 45.100 0.080 0.000 0.659 26 G HN 1.434 nan 8.290 nan 0.000 0.522 27 F N -1.925 118.008 119.950 -0.030 0.000 2.703 27 F HA 0.697 5.224 4.527 -0.000 0.000 0.308 27 F C -0.855 174.973 175.800 0.047 0.000 1.126 27 F CA -2.404 55.600 58.000 0.007 0.000 0.959 27 F CB 0.295 39.300 39.000 0.009 0.000 1.297 27 F HN -0.128 nan 8.300 nan 0.000 0.441 28 N N 2.368 121.120 118.700 0.087 0.000 2.400 28 N HA 0.107 4.847 4.740 -0.000 0.000 0.267 28 N C 0.430 175.954 175.510 0.023 0.000 1.208 28 N CA -0.098 52.953 53.050 0.002 0.000 0.951 28 N CB -0.051 38.458 38.487 0.037 0.000 1.227 28 N HN 0.687 nan 8.380 nan 0.000 0.488 29 F N 2.602 122.358 119.950 -0.323 0.000 2.408 29 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 29 F C 2.123 177.888 175.800 -0.058 0.000 1.090 29 F CA 1.040 58.897 58.000 -0.239 0.000 1.427 29 F CB -0.178 38.606 39.000 -0.360 0.000 1.070 29 F HN 0.473 nan 8.300 nan 0.000 0.549 30 S N -0.366 115.206 115.700 -0.213 0.000 2.355 30 S HA -0.153 4.317 4.470 -0.000 0.000 0.222 30 S C 1.809 176.302 174.600 -0.177 0.000 1.031 30 S CA 0.943 58.992 58.200 -0.252 0.000 0.993 30 S CB -1.274 61.846 63.200 -0.133 0.000 0.859 30 S HN 0.421 nan 8.310 nan 0.000 0.453 31 S N 1.308 116.971 115.700 -0.062 0.000 2.685 31 S HA 0.499 4.969 4.470 -0.000 0.000 0.240 31 S C 0.401 175.038 174.600 0.061 0.000 0.967 31 S CA -0.111 58.086 58.200 -0.005 0.000 1.009 31 S CB -0.708 62.507 63.200 0.026 0.000 0.776 31 S HN 0.845 nan 8.310 nan 0.000 0.467 32 S N 0.200 115.929 115.700 0.048 0.000 2.843 32 S HA 0.845 5.315 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 -0.150 58.129 58.200 0.132 0.000 0.875 32 S CB 1.139 64.531 63.200 0.320 0.000 1.248 32 S HN 0.976 nan 8.310 nan 0.000 0.555 33 S N -0.182 115.596 115.700 0.129 0.000 2.596 33 S HA 0.804 5.274 4.470 -0.000 0.000 0.270 33 S C -1.670 173.038 174.600 0.180 0.000 1.155 33 S CA -0.827 57.415 58.200 0.071 0.000 0.827 33 S CB 1.350 64.546 63.200 -0.007 0.000 1.130 33 S HN 0.807 nan 8.310 nan 0.000 0.467 34 I N 2.044 122.707 120.570 0.155 0.000 2.582 34 I HA 0.485 4.655 4.170 -0.000 0.000 0.292 34 I C -0.749 175.493 176.117 0.208 0.000 1.066 34 I CA -0.355 61.025 61.300 0.133 0.000 1.053 34 I CB 1.924 40.004 38.000 0.133 0.000 1.241 34 I HN 0.794 nan 8.210 nan 0.000 0.421 35 H N 3.372 122.546 119.070 0.174 0.000 2.502 35 H HA 0.378 4.934 4.556 -0.000 0.000 0.338 35 H C -1.218 174.092 175.328 -0.030 0.000 1.155 35 H CA -0.375 55.825 56.048 0.252 0.000 1.237 35 H CB 1.481 31.373 29.762 0.216 0.000 1.534 35 H HN 0.450 nan 8.280 nan 0.000 0.523 36 W N 1.531 123.021 121.300 0.317 0.000 2.529 36 W HA 0.518 5.178 4.660 -0.000 0.000 0.321 36 W C -0.665 175.931 176.519 0.128 0.000 1.047 36 W CA -0.436 57.024 57.345 0.192 0.000 1.216 36 W CB 1.418 30.980 29.460 0.170 0.000 1.357 36 W HN 0.117 nan 8.180 nan 0.000 0.489 37 V N 4.457 124.627 119.914 0.426 0.000 2.709 37 V HA 0.592 4.712 4.120 -0.000 0.000 0.308 37 V C -0.293 175.968 176.094 0.278 0.000 1.062 37 V CA -1.266 61.241 62.300 0.345 0.000 0.901 37 V CB 2.001 34.080 31.823 0.427 0.000 1.003 37 V HN 0.593 nan 8.190 nan 0.000 0.425 38 R N 3.346 123.876 120.500 0.050 0.000 2.854 38 R HA 0.810 5.150 4.340 -0.000 0.000 0.271 38 R C -1.076 175.189 176.300 -0.058 0.000 0.996 38 R CA -0.907 55.033 56.100 -0.267 0.000 0.961 38 R CB 2.366 32.137 30.300 -0.881 0.000 1.182 38 R HN 0.626 nan 8.270 nan 0.000 0.479 39 Q N 1.830 121.576 119.800 -0.090 0.000 2.350 39 Q HA 0.403 4.743 4.340 -0.000 0.000 0.255 39 Q C -1.415 174.581 176.000 -0.007 0.000 0.951 39 Q CA -0.531 55.293 55.803 0.034 0.000 0.751 39 Q CB 2.147 30.997 28.738 0.188 0.000 1.296 39 Q HN 0.862 nan 8.270 nan 0.000 0.453 40 A N 4.715 127.538 122.820 0.005 0.000 2.407 40 A HA 0.493 4.813 4.320 -0.000 0.000 0.248 40 A C -2.285 175.323 177.584 0.040 0.000 1.082 40 A CA -1.052 50.998 52.037 0.022 0.000 0.785 40 A CB -0.136 18.884 19.000 0.033 0.000 1.020 40 A HN 0.549 nan 8.150 nan 0.000 0.489 41 P HA 0.171 nan 4.420 nan 0.000 0.258 41 P C 1.159 178.491 177.300 0.055 0.000 1.172 41 P CA 2.029 65.162 63.100 0.054 0.000 0.762 41 P CB 0.365 32.105 31.700 0.067 0.000 0.764 42 G N 2.264 111.095 108.800 0.052 0.000 2.498 42 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.229 42 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.229 42 G C 0.478 175.403 174.900 0.042 0.000 1.156 42 G CA 0.604 45.732 45.100 0.047 0.000 0.680 42 G HN 0.731 nan 8.290 nan 0.000 0.512 43 K N 2.088 122.514 120.400 0.043 0.000 2.187 43 K HA 0.565 4.885 4.320 -0.000 0.000 0.247 43 K C 1.336 177.963 176.600 0.045 0.000 1.019 43 K CA 0.782 57.094 56.287 0.041 0.000 0.893 43 K CB 0.113 32.637 32.500 0.041 0.000 1.025 43 K HN 0.691 nan 8.250 nan 0.000 0.500 44 G N 1.048 109.874 108.800 0.044 0.000 2.494 44 G HA2 0.350 4.310 3.960 -0.000 0.000 0.270 44 G HA3 0.350 4.310 3.960 -0.000 0.000 0.270 44 G C -0.722 174.222 174.900 0.072 0.000 1.423 44 G CA -0.826 44.304 45.100 0.049 0.000 1.055 44 G HN 0.521 nan 8.290 nan 0.000 0.536 45 L N -0.021 121.255 121.223 0.087 0.000 2.350 45 L HA 0.463 4.803 4.340 -0.000 0.000 0.275 45 L C 0.284 177.239 176.870 0.141 0.000 1.099 45 L CA -0.137 54.788 54.840 0.141 0.000 0.808 45 L CB 1.342 43.503 42.059 0.169 0.000 1.149 45 L HN 0.518 nan 8.230 nan 0.000 0.442 46 E N 1.973 122.267 120.200 0.158 0.000 2.275 46 E HA 0.133 4.483 4.350 -0.000 0.000 0.270 46 E C -1.747 174.978 176.600 0.208 0.000 0.882 46 E CA -0.818 55.674 56.400 0.154 0.000 0.758 46 E CB 1.572 31.323 29.700 0.086 0.000 1.195 46 E HN 0.477 nan 8.360 nan 0.000 0.419 47 W N 5.352 126.681 121.300 0.049 0.000 2.253 47 W HA 0.191 4.851 4.660 -0.000 0.000 0.322 47 W C -0.250 176.315 176.519 0.076 0.000 1.342 47 W CA -0.001 57.368 57.345 0.041 0.000 1.218 47 W CB 0.928 30.372 29.460 -0.026 0.000 1.205 47 W HN 0.381 nan 8.180 nan 0.000 0.551 48 V N 4.537 124.107 119.914 -0.573 0.000 2.635 48 V HA 0.532 4.652 4.120 -0.000 0.000 0.233 48 V C 0.717 176.117 176.094 -1.157 0.000 1.097 48 V CA 1.014 62.989 62.300 -0.542 0.000 1.134 48 V CB -0.608 31.185 31.823 -0.051 0.000 0.841 48 V HN 0.707 nan 8.190 nan 0.000 0.496 49 A N -1.433 120.741 122.820 -1.076 0.000 2.586 49 A HA 0.741 5.061 4.320 -0.000 0.000 0.290 49 A C -2.258 175.427 177.584 0.168 0.000 1.086 49 A CA -0.316 51.275 52.037 -0.742 0.000 0.665 49 A CB 1.494 20.285 19.000 -0.349 0.000 1.279 49 A HN 0.299 nan 8.150 nan 0.000 0.423 50 Y N 0.145 120.596 120.300 0.252 0.000 2.534 50 Y HA 0.799 5.349 4.550 0.000 0.000 0.345 50 Y C -0.895 175.114 175.900 0.182 0.000 1.031 50 Y CA -0.925 57.475 58.100 0.500 0.000 1.022 50 Y CB 1.465 40.420 38.460 0.826 0.000 1.292 50 Y HN 1.007 nan 8.280 nan 0.000 0.459 51 I N 5.037 125.327 120.570 -0.466 0.000 3.567 51 I HA 0.645 4.815 4.170 -0.000 0.000 0.302 51 I C -2.649 173.048 176.117 -0.701 0.000 1.158 51 I CA -2.463 58.526 61.300 -0.519 0.000 1.027 51 I CB 3.018 40.950 38.000 -0.113 0.000 1.363 51 I HN 0.510 nan 8.210 nan 0.000 0.480 52 P HA 0.125 nan 4.420 nan 0.000 0.508 52 P C 0.900 178.107 177.300 -0.156 0.000 1.021 52 P CA 0.330 63.313 63.100 -0.194 0.000 2.265 52 P CB 0.497 31.964 31.700 -0.388 0.000 1.196 53 S N -0.539 115.050 115.700 -0.184 0.000 2.374 53 S HA -0.183 4.287 4.470 -0.000 0.000 0.227 53 S C 0.990 175.354 174.600 -0.394 0.000 1.037 53 S CA 1.604 59.627 58.200 -0.295 0.000 1.024 53 S CB -0.788 62.209 63.200 -0.339 0.000 0.861 53 S HN 0.102 nan 8.310 nan 0.000 0.456 54 Y N 1.831 122.105 120.300 -0.044 0.000 2.658 54 Y HA 0.315 4.865 4.550 -0.000 0.000 0.276 54 Y C 1.316 177.234 175.900 0.030 0.000 1.167 54 Y CA 0.081 58.177 58.100 -0.006 0.000 1.230 54 Y CB -0.154 38.302 38.460 -0.007 0.000 1.144 54 Y HN 0.376 nan 8.280 nan 0.000 0.529 55 S N -0.897 114.861 115.700 0.096 0.000 3.427 55 S HA -0.352 4.118 4.470 -0.000 0.000 0.373 55 S C -0.362 174.317 174.600 0.132 0.000 0.973 55 S CA 0.556 58.801 58.200 0.076 0.000 1.218 55 S CB -2.566 60.666 63.200 0.054 0.000 0.912 55 S HN 0.545 nan 8.310 nan 0.000 0.483 56 Y N 0.884 121.192 120.300 0.013 0.000 2.334 56 Y HA 0.631 5.181 4.550 -0.000 0.000 0.328 56 Y C 0.273 176.130 175.900 -0.071 0.000 1.130 56 Y CA -0.031 58.069 58.100 0.000 0.000 1.163 56 Y CB 2.033 40.496 38.460 0.005 0.000 1.207 56 Y HN 0.438 nan 8.280 nan 0.000 0.471 57 T N 4.280 118.401 114.554 -0.721 0.000 2.956 57 T HA 0.622 4.972 4.350 -0.000 0.000 0.312 57 T C -1.696 172.592 174.700 -0.686 0.000 1.151 57 T CA -0.495 61.251 62.100 -0.591 0.000 1.024 57 T CB 0.606 69.317 68.868 -0.262 0.000 1.140 57 T HN 0.846 nan 8.240 nan 0.000 0.473 58 S N 3.044 118.485 115.700 -0.433 0.000 2.541 58 S HA 0.821 5.291 4.470 -0.000 0.000 0.271 58 S C -1.879 172.689 174.600 -0.054 0.000 1.133 58 S CA -0.726 57.437 58.200 -0.062 0.000 0.876 58 S CB 1.181 64.525 63.200 0.239 0.000 1.105 58 S HN 0.622 nan 8.310 nan 0.000 0.470 59 Y N 0.560 120.983 120.300 0.205 0.000 2.562 59 Y HA 0.772 5.322 4.550 -0.000 0.000 0.343 59 Y C 0.554 176.451 175.900 -0.005 0.000 1.025 59 Y CA -0.864 57.193 58.100 -0.072 0.000 1.082 59 Y CB 1.783 40.200 38.460 -0.072 0.000 1.264 59 Y HN 1.061 nan 8.280 nan 0.000 0.478 60 A N 1.016 123.744 122.820 -0.153 0.000 2.354 60 A HA 0.231 4.551 4.320 -0.000 0.000 0.269 60 A C 0.594 178.215 177.584 0.063 0.000 1.109 60 A CA -0.409 51.681 52.037 0.089 0.000 0.800 60 A CB 0.135 19.112 19.000 -0.038 0.000 1.045 60 A HN 0.900 nan 8.150 nan 0.000 0.489 61 D N 1.371 121.837 120.400 0.110 0.000 2.126 61 D HA -0.204 4.436 4.640 -0.000 0.000 0.190 61 D C 2.307 178.597 176.300 -0.017 0.000 1.001 61 D CA 2.456 56.487 54.000 0.052 0.000 0.841 61 D CB -0.340 40.498 40.800 0.063 0.000 0.949 61 D HN 0.696 nan 8.370 nan 0.000 0.446 62 S N -0.700 114.981 115.700 -0.032 0.000 2.465 62 S HA -0.100 4.370 4.470 -0.000 0.000 0.241 62 S C 1.872 176.366 174.600 -0.177 0.000 1.000 62 S CA 0.767 58.921 58.200 -0.076 0.000 0.964 62 S CB -0.086 63.079 63.200 -0.058 0.000 0.763 62 S HN 0.140 nan 8.310 nan 0.000 0.512 63 V N 0.367 120.134 119.914 -0.245 0.000 3.307 63 V HA 0.266 4.386 4.120 -0.000 0.000 0.244 63 V C 0.936 176.846 176.094 -0.306 0.000 1.196 63 V CA -0.137 61.884 62.300 -0.464 0.000 1.132 63 V CB -0.103 31.291 31.823 -0.715 0.000 0.875 63 V HN 0.397 nan 8.190 nan 0.000 0.468 64 K N 0.842 121.138 120.400 -0.174 0.000 2.530 64 K HA 0.167 4.487 4.320 -0.000 0.000 0.280 64 K C 1.229 177.713 176.600 -0.192 0.000 1.004 64 K CA 1.307 57.484 56.287 -0.182 0.000 1.071 64 K CB 0.064 32.532 32.500 -0.052 0.000 0.876 64 K HN 0.440 nan 8.250 nan 0.000 0.487 65 G N 3.912 112.551 108.800 -0.267 0.000 2.284 65 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.230 65 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.230 65 G C 0.954 175.782 174.900 -0.120 0.000 1.021 65 G CA 0.377 45.375 45.100 -0.171 0.000 0.619 65 G HN 0.687 nan 8.290 nan 0.000 0.510 66 R N -0.984 119.466 120.500 -0.084 0.000 2.142 66 R HA 0.394 4.734 4.340 -0.000 0.000 0.204 66 R C 0.696 177.142 176.300 0.243 0.000 1.059 66 R CA 0.405 56.544 56.100 0.065 0.000 1.055 66 R CB 0.127 30.486 30.300 0.098 0.000 0.976 66 R HN 0.284 nan 8.270 nan 0.000 0.483 67 F N 1.023 120.875 119.950 -0.164 0.000 2.411 67 F HA 0.395 4.922 4.527 -0.000 0.000 0.324 67 F C 0.322 176.042 175.800 -0.134 0.000 1.086 67 F CA -0.951 56.981 58.000 -0.113 0.000 1.028 67 F CB 1.377 40.361 39.000 -0.027 0.000 1.284 67 F HN -0.274 nan 8.300 nan 0.000 0.501 68 T N 2.593 117.275 114.554 0.213 0.000 3.335 68 T HA 0.434 4.784 4.350 -0.000 0.000 0.321 68 T C -0.439 174.419 174.700 0.264 0.000 0.960 68 T CA -0.444 61.804 62.100 0.248 0.000 1.034 68 T CB 0.705 69.617 68.868 0.072 0.000 1.040 68 T HN 0.235 nan 8.240 nan 0.000 0.454 69 I N 3.604 124.392 120.570 0.363 0.000 2.441 69 I HA 0.456 4.626 4.170 -0.000 0.000 0.287 69 I C 0.809 177.041 176.117 0.192 0.000 1.049 69 I CA -0.130 61.289 61.300 0.197 0.000 1.381 69 I CB 1.013 39.078 38.000 0.108 0.000 1.409 69 I HN 0.688 nan 8.210 nan 0.000 0.523 70 S N 4.491 120.331 115.700 0.234 0.000 2.704 70 S HA 0.945 5.415 4.470 -0.000 0.000 0.296 70 S C -0.815 173.989 174.600 0.339 0.000 1.138 70 S CA -0.898 57.445 58.200 0.237 0.000 0.875 70 S CB 2.413 65.729 63.200 0.194 0.000 1.151 70 S HN 0.796 nan 8.310 nan 0.000 0.500 71 A N 0.554 123.566 122.820 0.321 0.000 2.491 71 A HA 0.609 4.929 4.320 -0.000 0.000 0.293 71 A C -1.763 176.028 177.584 0.345 0.000 1.047 71 A CA -0.531 51.741 52.037 0.393 0.000 0.735 71 A CB 1.345 20.563 19.000 0.363 0.000 1.281 71 A HN 0.723 nan 8.150 nan 0.000 0.398 72 D N 2.869 123.516 120.400 0.412 0.000 2.479 72 D HA 0.292 4.932 4.640 -0.000 0.000 0.218 72 D C 1.167 177.630 176.300 0.272 0.000 1.131 72 D CA 0.244 54.424 54.000 0.300 0.000 0.916 72 D CB 0.902 41.907 40.800 0.342 0.000 1.022 72 D HN 0.457 nan 8.370 nan 0.000 0.515 73 T N 0.885 115.559 114.554 0.200 0.000 2.759 73 T HA -0.203 4.147 4.350 -0.000 0.000 0.269 73 T C 1.929 176.701 174.700 0.121 0.000 1.042 73 T CA 1.540 63.733 62.100 0.155 0.000 1.140 73 T CB 0.011 68.882 68.868 0.004 0.000 0.864 73 T HN 0.392 nan 8.240 nan 0.000 0.455 74 S N 0.956 116.706 115.700 0.083 0.000 2.359 74 S HA -0.185 4.285 4.470 -0.000 0.000 0.223 74 S C 1.964 176.593 174.600 0.047 0.000 1.039 74 S CA 1.464 59.695 58.200 0.052 0.000 1.042 74 S CB -0.216 63.010 63.200 0.043 0.000 0.915 74 S HN 0.255 nan 8.310 nan 0.000 0.439 75 K N 1.487 121.926 120.400 0.065 0.000 2.439 75 K HA 0.217 4.537 4.320 -0.000 0.000 0.197 75 K C 0.715 177.291 176.600 -0.040 0.000 1.041 75 K CA 0.284 56.587 56.287 0.026 0.000 0.970 75 K CB -0.407 32.132 32.500 0.065 0.000 0.773 75 K HN 0.586 nan 8.250 nan 0.000 0.479 76 N N 0.373 119.075 118.700 0.004 0.000 2.783 76 N HA -0.155 4.585 4.740 -0.000 0.000 0.247 76 N C -1.362 173.820 175.510 -0.548 0.000 1.089 76 N CA 0.787 53.781 53.050 -0.093 0.000 0.690 76 N CB -0.726 37.669 38.487 -0.153 0.000 0.991 76 N HN 0.109 nan 8.380 nan 0.000 0.552 77 T N 0.029 114.246 114.554 -0.562 0.000 2.916 77 T HA 0.667 5.017 4.350 -0.000 0.000 0.298 77 T C -0.459 173.810 174.700 -0.718 0.000 1.031 77 T CA -0.212 61.444 62.100 -0.739 0.000 0.993 77 T CB 2.097 70.659 68.868 -0.511 0.000 1.045 77 T HN 0.340 nan 8.240 nan 0.000 0.454 78 A N 2.299 124.695 122.820 -0.707 0.000 2.325 78 A HA 0.882 5.202 4.320 -0.000 0.000 0.333 78 A C -1.645 175.774 177.584 -0.275 0.000 1.155 78 A CA -0.636 51.282 52.037 -0.198 0.000 0.814 78 A CB 0.698 19.745 19.000 0.078 0.000 1.206 78 A HN 0.788 nan 8.150 nan 0.000 0.482 79 Y N 0.070 120.544 120.300 0.290 0.000 2.477 79 Y HA 0.579 5.129 4.550 -0.000 0.000 0.347 79 Y C -0.535 175.418 175.900 0.089 0.000 0.981 79 Y CA -0.805 57.407 58.100 0.187 0.000 1.033 79 Y CB 2.194 40.696 38.460 0.070 0.000 1.245 79 Y HN 0.550 nan 8.280 nan 0.000 0.455 80 L N 3.531 124.710 121.223 -0.073 0.000 2.345 80 L HA 0.527 4.867 4.340 -0.000 0.000 0.274 80 L C -0.811 175.828 176.870 -0.385 0.000 0.999 80 L CA -0.651 53.926 54.840 -0.437 0.000 0.849 80 L CB 1.164 42.452 42.059 -1.284 0.000 1.220 80 L HN 0.677 nan 8.230 nan 0.000 0.422 81 Q N 4.535 124.186 119.800 -0.248 0.000 2.235 81 Q HA 0.843 5.183 4.340 -0.000 0.000 0.250 81 Q C -1.787 173.946 176.000 -0.445 0.000 0.909 81 Q CA 0.004 55.642 55.803 -0.274 0.000 0.910 81 Q CB 1.198 29.851 28.738 -0.142 0.000 1.223 81 Q HN 0.722 nan 8.270 nan 0.000 0.432 82 L N 2.781 124.036 121.223 0.054 0.000 2.700 82 L HA 0.522 4.862 4.340 -0.000 0.000 0.255 82 L C -0.664 176.250 176.870 0.075 0.000 0.933 82 L CA -0.705 54.186 54.840 0.086 0.000 0.920 82 L CB 2.086 44.166 42.059 0.035 0.000 1.472 82 L HN 0.646 nan 8.230 nan 0.000 0.426 83 R N 0.294 120.850 120.500 0.093 0.000 2.943 83 R HA 0.714 5.054 4.340 -0.000 0.000 0.246 83 R C 0.735 177.084 176.300 0.081 0.000 1.201 83 R CA -0.224 55.919 56.100 0.072 0.000 1.056 83 R CB 1.452 31.788 30.300 0.060 0.000 1.243 83 R HN 0.756 nan 8.270 nan 0.000 0.498 84 A N 1.067 123.929 122.820 0.070 0.000 1.933 84 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 84 A C 1.755 179.390 177.584 0.085 0.000 1.175 84 A CA 1.686 53.769 52.037 0.077 0.000 0.628 84 A CB -0.511 18.527 19.000 0.064 0.000 0.814 84 A HN 0.834 nan 8.150 nan 0.000 0.444 85 E N 0.132 120.377 120.200 0.075 0.000 2.268 85 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 85 E C 0.350 177.010 176.600 0.101 0.000 0.995 85 E CA 1.304 57.749 56.400 0.074 0.000 0.836 85 E CB -0.578 29.154 29.700 0.052 0.000 0.763 85 E HN 0.493 nan 8.360 nan 0.000 0.491 86 D N 1.441 121.921 120.400 0.134 0.000 2.371 86 D HA -0.023 4.617 4.640 -0.000 0.000 0.221 86 D C 0.007 176.464 176.300 0.261 0.000 0.986 86 D CA 0.610 54.744 54.000 0.224 0.000 0.899 86 D CB -0.295 40.664 40.800 0.264 0.000 0.902 86 D HN 0.064 nan 8.370 nan 0.000 0.530 87 T N 1.271 115.931 114.554 0.177 0.000 2.829 87 T HA 0.432 4.782 4.350 -0.000 0.000 0.293 87 T C 0.251 175.047 174.700 0.159 0.000 0.970 87 T CA 0.157 62.356 62.100 0.166 0.000 1.168 87 T CB 0.599 69.541 68.868 0.124 0.000 0.911 87 T HN 0.161 nan 8.240 nan 0.000 0.535 88 A N 3.211 126.150 122.820 0.199 0.000 2.483 88 A HA 0.634 4.954 4.320 -0.000 0.000 0.294 88 A C -1.294 176.342 177.584 0.086 0.000 1.077 88 A CA -0.826 51.256 52.037 0.076 0.000 0.633 88 A CB 0.847 19.786 19.000 -0.101 0.000 1.318 88 A HN 0.548 nan 8.150 nan 0.000 0.455 89 V N 0.846 120.713 119.914 -0.079 0.000 2.370 89 V HA 0.449 4.569 4.120 -0.000 0.000 0.279 89 V C -1.255 174.625 176.094 -0.357 0.000 1.029 89 V CA -0.170 62.034 62.300 -0.160 0.000 0.870 89 V CB 0.548 32.211 31.823 -0.268 0.000 0.984 89 V HN 0.632 nan 8.190 nan 0.000 0.451 90 Y N 4.496 124.667 120.300 -0.215 0.000 2.353 90 Y HA 0.545 5.095 4.550 0.000 0.000 0.340 90 Y C -0.196 175.731 175.900 0.045 0.000 0.972 90 Y CA -0.554 57.549 58.100 0.006 0.000 1.157 90 Y CB 0.965 39.503 38.460 0.130 0.000 1.157 90 Y HN 0.545 nan 8.280 nan 0.000 0.495 91 Y N 2.196 122.768 120.300 0.453 0.000 2.360 91 Y HA 0.497 5.047 4.550 -0.000 0.000 0.337 91 Y C 0.274 176.254 175.900 0.133 0.000 1.039 91 Y CA -1.224 57.082 58.100 0.344 0.000 1.109 91 Y CB 1.157 39.902 38.460 0.474 0.000 1.201 91 Y HN 0.637 nan 8.280 nan 0.000 0.458 92 c N 1.089 119.622 118.600 -0.113 0.000 2.358 92 c HA 0.994 5.564 4.570 -0.000 0.000 0.342 92 c C -0.097 173.787 174.090 -0.344 0.000 1.234 92 c CA -0.712 55.230 56.329 -0.645 0.000 1.969 92 c CB -0.002 41.724 42.510 -1.307 0.000 2.346 92 c HN 0.980 nan 8.230 nan 0.000 0.525 93 A N 3.235 125.798 122.820 -0.428 0.000 2.455 93 A HA 0.845 5.165 4.320 -0.000 0.000 0.300 93 A C -0.340 177.074 177.584 -0.283 0.000 1.040 93 A CA -0.732 50.985 52.037 -0.533 0.000 0.697 93 A CB 1.094 19.244 19.000 -1.416 0.000 1.265 93 A HN 1.215 nan 8.150 nan 0.000 0.407 94 R N 0.871 121.275 120.500 -0.159 0.000 2.560 94 R HA 0.536 4.876 4.340 -0.000 0.000 0.270 94 R C -0.826 175.481 176.300 0.011 0.000 1.074 94 R CA -0.223 55.862 56.100 -0.024 0.000 1.140 94 R CB 0.308 30.560 30.300 -0.079 0.000 1.073 94 R HN 0.830 nan 8.270 nan 0.000 0.527 95 Y N 2.737 123.001 120.300 -0.059 0.000 2.320 95 Y HA 0.319 4.869 4.550 -0.000 0.000 0.334 95 Y C -1.138 174.797 175.900 0.059 0.000 1.055 95 Y CA -0.854 57.214 58.100 -0.053 0.000 1.143 95 Y CB 0.715 39.100 38.460 -0.125 0.000 1.193 95 Y HN 0.673 nan 8.280 nan 0.000 0.477 96 Y N 3.686 123.658 120.300 -0.547 0.000 2.612 96 Y HA 0.568 5.118 4.550 -0.000 0.000 0.334 96 Y C 0.698 176.204 175.900 -0.657 0.000 1.227 96 Y CA -0.690 57.149 58.100 -0.435 0.000 1.356 96 Y CB 0.799 39.098 38.460 -0.269 0.000 1.534 96 Y HN 0.803 nan 8.280 nan 0.000 0.576 97 G N 1.097 109.413 108.800 -0.808 0.000 2.202 97 G HA2 0.213 4.173 3.960 -0.000 0.000 0.251 97 G HA3 0.213 4.173 3.960 -0.000 0.000 0.251 97 G C 0.579 175.268 174.900 -0.351 0.000 1.219 97 G CA 0.789 45.562 45.100 -0.544 0.000 0.943 97 G HN 1.043 nan 8.290 nan 0.000 0.465 98 T N 0.026 114.440 114.554 -0.234 0.000 4.386 98 T HA -0.036 4.314 4.350 -0.000 0.000 0.320 98 T C 0.875 175.513 174.700 -0.104 0.000 0.916 98 T CA 2.155 64.206 62.100 -0.082 0.000 2.028 98 T CB -1.404 67.425 68.868 -0.064 0.000 1.935 98 T HN 2.903 nan 8.240 nan 0.000 0.894 99 G N -0.099 108.472 108.800 -0.382 0.000 2.653 99 G HA2 0.314 4.274 3.960 -0.000 0.000 0.656 99 G HA3 0.314 4.274 3.960 -0.000 0.000 0.656 99 G C -1.068 173.652 174.900 -0.299 0.000 1.419 99 G CA -0.399 44.563 45.100 -0.230 0.000 0.862 99 G HN 0.570 nan 8.290 nan 0.000 0.639 100 M N 2.165 121.796 119.600 0.052 0.000 2.259 100 M HA 0.401 4.881 4.480 -0.000 0.000 0.304 100 M C 0.673 176.985 176.300 0.019 0.000 1.019 100 M CA -0.846 54.436 55.300 -0.030 0.000 0.922 100 M CB 2.112 34.548 32.600 -0.273 0.000 1.600 100 M HN 0.705 nan 8.290 nan 0.000 0.433 101 D N 1.474 121.801 120.400 -0.122 0.000 2.431 101 D HA -0.018 4.622 4.640 -0.000 0.000 0.235 101 D C -0.282 175.854 176.300 -0.273 0.000 0.980 101 D CA 1.043 54.851 54.000 -0.319 0.000 0.912 101 D CB 0.080 40.499 40.800 -0.635 0.000 1.056 101 D HN 0.462 nan 8.370 nan 0.000 0.494 102 Y N -0.484 119.800 120.300 -0.027 0.000 2.328 102 Y HA 0.425 4.975 4.550 0.000 0.000 0.337 102 Y C -0.646 175.269 175.900 0.025 0.000 0.966 102 Y CA -1.179 56.940 58.100 0.030 0.000 1.136 102 Y CB 1.215 39.629 38.460 -0.076 0.000 1.170 102 Y HN -0.176 nan 8.280 nan 0.000 0.470 103 W N 1.399 122.736 121.300 0.061 0.000 2.639 103 W HA 0.670 5.330 4.660 -0.000 0.000 0.347 103 W C 0.372 176.922 176.519 0.051 0.000 1.067 103 W CA -1.188 56.167 57.345 0.016 0.000 1.218 103 W CB 1.325 30.724 29.460 -0.101 0.000 1.393 103 W HN 0.640 nan 8.180 nan 0.000 0.557 104 G N 0.773 109.745 108.800 0.287 0.000 2.572 104 G HA2 0.278 4.238 3.960 -0.000 0.000 0.261 104 G HA3 0.278 4.238 3.960 -0.000 0.000 0.261 104 G C 0.453 175.543 174.900 0.317 0.000 1.197 104 G CA -0.414 44.828 45.100 0.236 0.000 0.870 104 G HN 0.547 nan 8.290 nan 0.000 0.548 105 Q N -0.092 119.849 119.800 0.234 0.000 2.234 105 Q HA 0.259 4.599 4.340 -0.000 0.000 0.206 105 Q C 1.230 177.438 176.000 0.347 0.000 0.980 105 Q CA 0.745 56.687 55.803 0.231 0.000 0.869 105 Q CB -0.576 28.245 28.738 0.138 0.000 0.912 105 Q HN 1.760 nan 8.270 nan 0.000 0.436 106 G N -0.020 108.985 108.800 0.342 0.000 3.039 106 G HA2 0.005 3.965 3.960 -0.000 0.000 0.686 106 G HA3 0.005 3.965 3.960 -0.000 0.000 0.686 106 G C -0.411 174.538 174.900 0.082 0.000 1.066 106 G CA -0.417 44.811 45.100 0.214 0.000 0.774 106 G HN 0.558 nan 8.290 nan 0.000 0.591 107 T N 1.119 115.718 114.554 0.075 0.000 2.895 107 T HA 0.701 5.051 4.350 -0.000 0.000 0.283 107 T C 0.350 175.077 174.700 0.044 0.000 1.014 107 T CA -1.030 61.105 62.100 0.058 0.000 1.037 107 T CB 2.346 71.259 68.868 0.076 0.000 1.006 107 T HN 1.213 nan 8.240 nan 0.000 0.468 108 L N 3.535 124.764 121.223 0.011 0.000 2.255 108 L HA 0.486 4.826 4.340 -0.000 0.000 0.289 108 L C -1.049 175.828 176.870 0.012 0.000 1.046 108 L CA -0.599 54.248 54.840 0.013 0.000 0.816 108 L CB 0.611 42.650 42.059 -0.033 0.000 1.197 108 L HN 0.575 nan 8.230 nan 0.000 0.427 109 V N 4.522 124.480 119.914 0.072 0.000 2.350 109 V HA 0.298 4.418 4.120 -0.000 0.000 0.276 109 V C 0.460 176.588 176.094 0.056 0.000 1.028 109 V CA -0.370 61.937 62.300 0.011 0.000 0.860 109 V CB 1.431 33.194 31.823 -0.100 0.000 0.990 109 V HN 0.838 nan 8.190 nan 0.000 0.453 110 T N 5.244 119.810 114.554 0.020 0.000 2.864 110 T HA 0.479 4.829 4.350 -0.000 0.000 0.310 110 T C -0.689 174.056 174.700 0.075 0.000 1.040 110 T CA -0.359 61.770 62.100 0.048 0.000 0.977 110 T CB 0.845 69.709 68.868 -0.006 0.000 0.976 110 T HN 0.320 nan 8.240 nan 0.000 0.459 111 V N 5.148 125.120 119.914 0.096 0.000 2.408 111 V HA 0.665 4.785 4.120 -0.000 0.000 0.267 111 V C 0.424 176.596 176.094 0.131 0.000 1.047 111 V CA -0.191 62.166 62.300 0.096 0.000 0.937 111 V CB 0.759 32.633 31.823 0.085 0.000 0.999 111 V HN 0.939 nan 8.190 nan 0.000 0.472 112 S N 2.686 118.475 115.700 0.147 0.000 2.552 112 S HA 0.339 4.808 4.470 -0.000 0.000 0.272 112 S C 0.722 175.392 174.600 0.117 0.000 1.150 112 S CA 0.052 58.348 58.200 0.160 0.000 0.849 112 S CB 2.086 65.462 63.200 0.294 0.000 1.113 112 S HN 0.814 nan 8.310 nan 0.000 0.458 113 S N 1.683 117.421 115.700 0.063 0.000 2.562 113 S HA 0.390 4.860 4.470 -0.000 0.000 0.221 113 S C 0.966 175.567 174.600 0.003 0.000 0.975 113 S CA 0.248 58.466 58.200 0.031 0.000 0.918 113 S CB -0.316 62.890 63.200 0.010 0.000 0.772 113 S HN 1.051 nan 8.310 nan 0.000 0.531 114 A N 1.980 124.779 122.820 -0.035 0.000 2.386 114 A HA 0.577 4.897 4.320 -0.000 0.000 0.246 114 A C 0.662 178.201 177.584 -0.075 0.000 1.089 114 A CA -0.412 51.523 52.037 -0.170 0.000 0.790 114 A CB 0.025 18.703 19.000 -0.537 0.000 1.042 114 A HN 0.365 nan 8.150 nan 0.000 0.497 115 S N -0.535 115.098 115.700 -0.111 0.000 2.624 115 S HA 0.423 4.893 4.470 -0.000 0.000 0.263 115 S C 0.238 174.910 174.600 0.119 0.000 1.287 115 S CA -0.318 57.883 58.200 0.002 0.000 0.990 115 S CB 0.769 63.959 63.200 -0.018 0.000 0.950 115 S HN 0.723 nan 8.310 nan 0.000 0.561 116 T N 3.013 117.668 114.554 0.168 0.000 2.767 116 T HA 0.380 4.730 4.350 -0.000 0.000 0.288 116 T C -0.239 174.571 174.700 0.184 0.000 0.963 116 T CA -0.512 61.742 62.100 0.256 0.000 1.019 116 T CB 0.425 69.415 68.868 0.204 0.000 0.923 116 T HN 0.194 nan 8.240 nan 0.000 0.468 117 K N 1.974 122.506 120.400 0.220 0.000 2.397 117 K HA 0.531 4.851 4.320 -0.000 0.000 0.253 117 K C 0.190 176.791 176.600 0.002 0.000 0.932 117 K CA -0.555 55.798 56.287 0.111 0.000 0.795 117 K CB 2.166 34.731 32.500 0.108 0.000 1.159 117 K HN 0.797 nan 8.250 nan 0.000 0.424 118 G N 3.500 112.266 108.800 -0.056 0.000 2.476 118 G HA2 0.378 4.338 3.960 -0.000 0.000 0.269 118 G HA3 0.378 4.338 3.960 -0.000 0.000 0.269 118 G C -2.367 172.453 174.900 -0.133 0.000 1.195 118 G CA -0.875 44.111 45.100 -0.191 0.000 0.843 118 G HN 0.271 nan 8.290 nan 0.000 0.545 119 P HA 0.255 nan 4.420 nan 0.000 0.277 119 P C -0.403 176.829 177.300 -0.113 0.000 1.240 119 P CA -0.397 62.669 63.100 -0.056 0.000 0.798 119 P CB 1.455 33.113 31.700 -0.069 0.000 0.979 120 S N 0.631 116.246 115.700 -0.143 0.000 2.525 120 S HA 0.391 4.861 4.470 -0.000 0.000 0.278 120 S C 0.024 174.261 174.600 -0.606 0.000 1.234 120 S CA -0.616 57.361 58.200 -0.372 0.000 1.058 120 S CB 0.729 63.714 63.200 -0.357 0.000 0.983 120 S HN 0.224 nan 8.310 nan 0.000 0.495 121 V N 4.182 123.688 119.914 -0.680 0.000 2.378 121 V HA 0.508 4.628 4.120 -0.000 0.000 0.288 121 V C -1.162 174.589 176.094 -0.571 0.000 1.016 121 V CA -0.580 61.420 62.300 -0.501 0.000 0.840 121 V CB 0.327 32.004 31.823 -0.243 0.000 0.994 121 V HN 0.735 nan 8.190 nan 0.000 0.431 122 F N 6.125 126.100 119.950 0.042 0.000 2.495 122 F HA 0.659 5.185 4.527 -0.000 0.000 0.327 122 F C -2.205 173.633 175.800 0.064 0.000 1.103 122 F CA -3.053 54.976 58.000 0.047 0.000 0.949 122 F CB 1.926 40.954 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 -0.893 176.518 177.300 0.186 0.000 1.259 123 P CA -0.236 62.982 63.100 0.197 0.000 0.794 123 P CB 1.308 33.109 31.700 0.168 0.000 0.940 124 L N 2.550 123.885 121.223 0.187 0.000 2.315 124 L HA 0.432 4.772 4.340 -0.000 0.000 0.278 124 L C 0.957 177.897 176.870 0.118 0.000 1.088 124 L CA -0.738 54.188 54.840 0.143 0.000 0.899 124 L CB 0.348 42.495 42.059 0.148 0.000 1.277 124 L HN 0.366 nan 8.230 nan 0.000 0.431 125 A N 5.745 128.622 122.820 0.096 0.000 2.388 125 A HA 0.636 4.956 4.320 -0.000 0.000 0.257 125 A C -1.948 175.666 177.584 0.051 0.000 1.095 125 A CA -0.994 51.090 52.037 0.080 0.000 0.791 125 A CB -0.111 18.934 19.000 0.075 0.000 1.029 125 A HN 0.447 nan 8.150 nan 0.000 0.489 126 P HA 0.279 nan 4.420 nan 0.000 0.274 126 P C 0.283 177.596 177.300 0.021 0.000 1.256 126 P CA -0.172 62.937 63.100 0.016 0.000 0.795 126 P CB 1.558 33.256 31.700 -0.002 0.000 1.038 127 S N -0.255 115.452 115.700 0.013 0.000 4.311 127 S HA 0.470 4.940 4.470 -0.000 0.000 0.200 127 S C 0.423 175.030 174.600 0.012 0.000 1.007 127 S CA -0.239 57.969 58.200 0.014 0.000 1.754 127 S CB -0.160 63.047 63.200 0.011 0.000 0.728 127 S HN 0.566 nan 8.310 nan 0.000 0.760 135 T N 1.448 115.997 114.554 -0.009 0.000 2.824 135 T HA 0.754 5.104 4.350 -0.000 0.000 0.282 135 T C -0.354 174.332 174.700 -0.024 0.000 0.993 135 T CA 0.368 62.458 62.100 -0.017 0.000 0.967 135 T CB 1.874 70.731 68.868 -0.018 0.000 0.960 135 T HN 0.952 nan 8.240 nan 0.000 0.441 136 A N 2.222 125.019 122.820 -0.038 0.000 2.324 136 A HA 0.908 5.228 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 -0.838 51.170 52.037 -0.049 0.000 0.813 136 A CB 0.814 19.789 19.000 -0.042 0.000 1.197 136 A HN 1.070 nan 8.150 nan 0.000 0.484 137 A N 1.443 124.220 122.820 -0.073 0.000 2.340 137 A HA 0.851 5.171 4.320 -0.000 0.000 0.331 137 A C -0.621 176.905 177.584 -0.096 0.000 1.140 137 A CA -0.425 51.557 52.037 -0.091 0.000 0.801 137 A CB 0.657 19.635 19.000 -0.037 0.000 1.234 137 A HN 2.028 nan 8.150 nan 0.000 0.469 138 L N -1.088 120.046 121.223 -0.148 0.000 2.720 138 L HA 1.068 5.408 4.340 -0.000 0.000 0.261 138 L C -0.097 176.732 176.870 -0.070 0.000 1.046 138 L CA 0.075 54.859 54.840 -0.094 0.000 0.886 138 L CB 1.289 43.270 42.059 -0.129 0.000 1.493 138 L HN 1.466 nan 8.230 nan 0.000 0.407 139 G N -1.462 107.417 108.800 0.130 0.000 2.489 139 G HA2 0.552 4.512 3.960 -0.000 0.000 0.305 139 G HA3 0.552 4.512 3.960 -0.000 0.000 0.305 139 G C -2.031 173.157 174.900 0.480 0.000 1.311 139 G CA -0.332 44.992 45.100 0.373 0.000 0.813 139 G HN 0.806 nan 8.290 nan 0.000 0.480 140 c N -0.449 118.424 118.600 0.455 0.000 2.455 140 c HA 0.752 5.322 4.570 -0.000 0.000 0.320 140 c C -0.436 173.780 174.090 0.210 0.000 1.226 140 c CA -0.505 55.968 56.329 0.241 0.000 1.569 140 c CB 0.780 43.316 42.510 0.042 0.000 2.200 140 c HN 0.740 nan 8.230 nan 0.000 0.491 141 L N 4.646 125.981 121.223 0.187 0.000 2.272 141 L HA 0.637 4.977 4.340 -0.000 0.000 0.289 141 L C -0.528 176.425 176.870 0.139 0.000 1.032 141 L CA 0.216 55.175 54.840 0.197 0.000 0.810 141 L CB 1.268 43.483 42.059 0.260 0.000 1.205 141 L HN 0.507 nan 8.230 nan 0.000 0.422 142 V N 5.802 125.803 119.914 0.144 0.000 2.257 142 V HA 0.382 4.502 4.120 -0.000 0.000 0.269 142 V C 0.151 176.379 176.094 0.225 0.000 1.040 142 V CA -0.664 61.705 62.300 0.114 0.000 0.813 142 V CB 0.520 32.404 31.823 0.103 0.000 1.065 142 V HN 0.706 nan 8.190 nan 0.000 0.457 143 K N 2.628 123.126 120.400 0.163 0.000 2.123 143 K HA 0.391 4.711 4.320 -0.000 0.000 0.259 143 K C -0.545 176.155 176.600 0.167 0.000 0.960 143 K CA -0.502 55.903 56.287 0.195 0.000 0.872 143 K CB 0.835 33.498 32.500 0.271 0.000 1.079 143 K HN 0.602 nan 8.250 nan 0.000 0.440 144 D N 2.218 122.680 120.400 0.103 0.000 3.357 144 D HA -0.223 4.417 4.640 -0.000 0.000 0.238 144 D C -1.367 175.001 176.300 0.114 0.000 1.126 144 D CA 1.307 55.342 54.000 0.059 0.000 0.984 144 D CB -1.036 39.808 40.800 0.074 0.000 0.925 144 D HN 0.534 nan 8.370 nan 0.000 0.414 145 Y N -0.901 119.456 120.300 0.095 0.000 2.609 145 Y HA 0.815 5.365 4.550 -0.000 0.000 0.342 145 Y C -1.339 174.745 175.900 0.307 0.000 1.058 145 Y CA -1.615 56.520 58.100 0.058 0.000 1.055 145 Y CB 1.737 40.122 38.460 -0.126 0.000 1.292 145 Y HN 0.023 nan 8.280 nan 0.000 0.476 146 F N 2.747 122.912 119.950 0.358 0.000 2.690 146 F HA 0.670 5.197 4.527 -0.000 0.000 0.311 146 F C -3.073 172.986 175.800 0.431 0.000 1.111 146 F CA -1.905 56.343 58.000 0.414 0.000 1.003 146 F CB 2.267 41.392 39.000 0.208 0.000 1.283 146 F HN 0.448 nan 8.300 nan 0.000 0.442 147 P HA 0.260 nan 4.420 nan 0.000 0.310 147 P C -0.927 176.301 177.300 -0.121 0.000 1.309 147 P CA -0.231 62.368 63.100 -0.834 0.000 0.769 147 P CB 0.903 32.019 31.700 -0.973 0.000 1.327 148 E N 0.172 120.181 120.200 -0.318 0.000 2.408 148 E HA 0.170 4.520 4.350 -0.000 0.000 0.259 148 E C -1.821 174.655 176.600 -0.206 0.000 1.110 148 E CA -0.699 55.561 56.400 -0.233 0.000 0.929 148 E CB -0.455 29.020 29.700 -0.374 0.000 0.971 148 E HN 0.414 nan 8.360 nan 0.000 0.438 149 P HA 0.350 nan 4.420 nan 0.000 0.288 149 P C -0.962 176.198 177.300 -0.233 0.000 1.300 149 P CA -0.695 62.308 63.100 -0.163 0.000 0.910 149 P CB 1.328 32.951 31.700 -0.128 0.000 1.256 150 V N 0.553 120.339 119.914 -0.212 0.000 2.495 150 V HA 0.503 4.623 4.120 -0.000 0.000 0.298 150 V C 0.308 176.318 176.094 -0.139 0.000 1.031 150 V CA -0.346 61.799 62.300 -0.259 0.000 0.871 150 V CB 1.730 33.267 31.823 -0.476 0.000 0.988 150 V HN 0.823 nan 8.190 nan 0.000 0.432 151 T N 2.113 116.593 114.554 -0.124 0.000 2.824 151 T HA 0.819 5.169 4.350 -0.000 0.000 0.280 151 T C -0.805 173.840 174.700 -0.091 0.000 0.995 151 T CA -0.649 61.402 62.100 -0.082 0.000 1.009 151 T CB 1.607 70.432 68.868 -0.072 0.000 0.955 151 T HN 0.335 nan 8.240 nan 0.000 0.452 152 V N 3.053 122.924 119.914 -0.072 0.000 2.656 152 V HA 0.823 4.943 4.120 -0.000 0.000 0.307 152 V C -0.099 175.935 176.094 -0.099 0.000 1.051 152 V CA -0.808 61.420 62.300 -0.120 0.000 0.893 152 V CB 1.865 33.626 31.823 -0.103 0.000 0.999 152 V HN 1.289 nan 8.190 nan 0.000 0.426 153 S N 2.163 117.757 115.700 -0.176 0.000 2.564 153 S HA 0.783 5.253 4.470 -0.000 0.000 0.274 153 S C -1.787 172.691 174.600 -0.203 0.000 1.124 153 S CA -0.853 57.298 58.200 -0.081 0.000 0.869 153 S CB 1.621 64.808 63.200 -0.022 0.000 1.105 153 S HN 0.528 nan 8.310 nan 0.000 0.472 154 W N 1.449 122.762 121.300 0.022 0.000 2.478 154 W HA 0.549 5.209 4.660 -0.000 0.000 0.318 154 W C 0.189 176.737 176.519 0.049 0.000 1.062 154 W CA -0.226 57.147 57.345 0.046 0.000 1.210 154 W CB 0.736 30.232 29.460 0.059 0.000 1.325 154 W HN 0.832 nan 8.180 nan 0.000 0.496 155 N N 2.256 121.110 118.700 0.257 0.000 2.716 155 N HA -0.252 4.488 4.740 -0.000 0.000 0.250 155 N C 0.198 175.760 175.510 0.087 0.000 1.033 155 N CA 1.703 54.845 53.050 0.154 0.000 0.727 155 N CB -1.572 37.015 38.487 0.168 0.000 0.950 155 N HN 0.598 nan 8.380 nan 0.000 0.541 156 S N -3.359 112.370 115.700 0.049 0.000 3.476 156 S HA -0.176 4.294 4.470 -0.000 0.000 0.309 156 S C 1.301 175.921 174.600 0.032 0.000 1.222 156 S CA 1.866 60.079 58.200 0.022 0.000 0.922 156 S CB -1.556 61.653 63.200 0.015 0.000 1.023 156 S HN 1.620 nan 8.310 nan 0.000 0.591 157 G N -0.379 108.457 108.800 0.059 0.000 2.201 157 G HA2 0.005 3.965 3.960 -0.000 0.000 0.212 157 G HA3 0.005 3.965 3.960 -0.000 0.000 0.212 157 G C 0.669 175.609 174.900 0.066 0.000 0.994 157 G CA 0.700 45.835 45.100 0.058 0.000 0.644 157 G HN 1.716 nan 8.290 nan 0.000 0.508 158 A N -0.822 122.044 122.820 0.076 0.000 2.235 158 A HA 0.649 4.969 4.320 -0.000 0.000 0.208 158 A C 0.731 178.362 177.584 0.079 0.000 1.172 158 A CA 1.479 53.555 52.037 0.066 0.000 0.786 158 A CB 0.084 19.119 19.000 0.057 0.000 0.804 158 A HN 1.322 nan 8.150 nan 0.000 0.479 159 L N -0.646 120.644 121.223 0.111 0.000 2.439 159 L HA 0.523 4.863 4.340 -0.000 0.000 0.270 159 L C 0.566 177.484 176.870 0.080 0.000 0.972 159 L CA 0.712 55.612 54.840 0.100 0.000 0.836 159 L CB 2.038 44.186 42.059 0.150 0.000 1.255 159 L HN 0.188 nan 8.230 nan 0.000 0.404 160 T N -1.336 113.232 114.554 0.022 0.000 2.993 160 T HA 0.183 4.533 4.350 -0.000 0.000 0.260 160 T C 0.645 175.305 174.700 -0.066 0.000 0.939 160 T CA 0.394 62.488 62.100 -0.009 0.000 0.886 160 T CB 0.018 68.883 68.868 -0.004 0.000 1.209 160 T HN 0.466 nan 8.240 nan 0.000 0.518 161 S N 1.345 117.009 115.700 -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 -0.127 0.000 1.259 161 S CA 0.683 58.834 58.200 -0.081 0.000 1.061 161 S CB -0.546 62.625 63.200 -0.049 0.000 0.910 161 S HN 1.416 nan 8.310 nan 0.000 0.491 162 G N 3.273 111.976 108.800 -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 -0.077 174.661 174.900 -0.269 0.000 1.024 162 G CA 0.130 45.118 45.100 -0.186 0.000 0.755 162 G HN 0.909 nan 8.290 nan 0.000 0.507 163 V N 2.061 121.770 119.914 -0.342 0.000 2.427 163 V HA 0.565 4.685 4.120 -0.000 0.000 0.286 163 V C 0.047 175.859 176.094 -0.470 0.000 1.034 163 V CA -0.801 61.314 62.300 -0.309 0.000 0.893 163 V CB 1.561 33.290 31.823 -0.157 0.000 0.982 163 V HN 0.382 nan 8.190 nan 0.000 0.452 164 H N 2.358 121.349 119.070 -0.131 0.000 2.658 164 H HA 0.388 4.944 4.556 -0.000 0.000 0.337 164 H C -0.628 174.571 175.328 -0.215 0.000 1.009 164 H CA -0.424 55.470 56.048 -0.256 0.000 1.231 164 H CB 2.099 31.585 29.762 -0.461 0.000 1.508 164 H HN 0.496 nan 8.280 nan 0.000 0.517 165 T N 5.182 119.699 114.554 -0.062 0.000 2.801 165 T HA 0.248 4.598 4.350 -0.000 0.000 0.306 165 T C 0.346 175.040 174.700 -0.010 0.000 1.020 165 T CA -0.509 61.616 62.100 0.042 0.000 0.948 165 T CB -0.152 68.771 68.868 0.091 0.000 0.962 165 T HN 0.204 nan 8.240 nan 0.000 0.465 166 F N 3.808 123.843 119.950 0.142 0.000 2.450 166 F HA 0.317 4.844 4.527 -0.000 0.000 0.339 166 F C -1.442 174.422 175.800 0.106 0.000 1.146 166 F CA -1.961 56.107 58.000 0.113 0.000 1.267 166 F CB -0.018 39.043 39.000 0.101 0.000 1.178 166 F HN 0.345 nan 8.300 nan 0.000 0.585 167 P HA 0.109 nan 4.420 nan 0.000 0.268 167 P C -1.042 176.386 177.300 0.214 0.000 1.208 167 P CA -0.326 62.894 63.100 0.200 0.000 0.777 167 P CB 0.397 32.197 31.700 0.167 0.000 0.875 168 A N 2.466 125.396 122.820 0.184 0.000 2.477 168 A HA 0.347 4.667 4.320 -0.000 0.000 0.246 168 A C -0.083 177.640 177.584 0.233 0.000 1.078 168 A CA -0.156 52.013 52.037 0.219 0.000 0.770 168 A CB -0.171 18.929 19.000 0.168 0.000 1.011 168 A HN 0.368 nan 8.150 nan 0.000 0.494 169 V N 3.652 123.694 119.914 0.214 0.000 2.472 169 V HA 0.308 4.428 4.120 -0.000 0.000 0.290 169 V C 0.269 176.440 176.094 0.128 0.000 1.037 169 V CA -0.624 61.766 62.300 0.151 0.000 0.908 169 V CB 1.477 33.346 31.823 0.076 0.000 0.985 169 V HN 0.792 nan 8.190 nan 0.000 0.454 170 L N 4.649 125.899 121.223 0.046 0.000 2.260 170 L HA 0.399 4.739 4.340 -0.000 0.000 0.289 170 L C 0.347 177.142 176.870 -0.126 0.000 1.057 170 L CA -0.138 54.596 54.840 -0.176 0.000 0.811 170 L CB 1.157 43.097 42.059 -0.198 0.000 1.184 170 L HN 0.802 nan 8.230 nan 0.000 0.429 171 Q N 1.207 120.916 119.800 -0.152 0.000 2.316 171 Q HA 0.105 4.445 4.340 -0.000 0.000 0.215 171 Q C 1.288 177.229 176.000 -0.098 0.000 1.020 171 Q CA 0.051 55.797 55.803 -0.095 0.000 0.970 171 Q CB 1.143 29.832 28.738 -0.080 0.000 1.187 171 Q HN 0.795 nan 8.270 nan 0.000 0.546 172 S N -0.657 115.002 115.700 -0.068 0.000 2.419 172 S HA -0.167 4.303 4.470 -0.000 0.000 0.233 172 S C 1.782 176.337 174.600 -0.074 0.000 1.016 172 S CA 1.336 59.499 58.200 -0.062 0.000 0.974 172 S CB -0.383 62.791 63.200 -0.044 0.000 0.786 172 S HN 0.652 nan 8.310 nan 0.000 0.492 173 S N 0.769 116.422 115.700 -0.078 0.000 2.555 173 S HA 0.332 4.802 4.470 -0.000 0.000 0.230 173 S C 1.678 176.204 174.600 -0.123 0.000 0.978 173 S CA 0.543 58.693 58.200 -0.085 0.000 0.934 173 S CB -0.954 62.206 63.200 -0.067 0.000 0.766 173 S HN 1.525 nan 8.310 nan 0.000 0.533 174 G N -0.045 108.664 108.800 -0.152 0.000 2.143 174 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.249 174 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.249 174 G C -0.308 174.445 174.900 -0.244 0.000 0.981 174 G CA 0.271 45.248 45.100 -0.205 0.000 0.665 174 G HN 0.478 nan 8.290 nan 0.000 0.528 175 L N -0.115 120.983 121.223 -0.209 0.000 2.334 175 L HA 0.742 5.082 4.340 -0.000 0.000 0.276 175 L C 0.307 176.998 176.870 -0.297 0.000 1.014 175 L CA -1.548 53.198 54.840 -0.156 0.000 0.815 175 L CB 1.090 43.104 42.059 -0.074 0.000 1.268 175 L HN 0.129 nan 8.230 nan 0.000 0.428 176 Y N 0.693 120.831 120.300 -0.271 0.000 2.301 176 Y HA 0.549 5.099 4.550 -0.000 0.000 0.328 176 Y C 0.648 176.157 175.900 -0.652 0.000 1.242 176 Y CA 0.170 57.953 58.100 -0.530 0.000 1.323 176 Y CB 1.608 39.556 38.460 -0.853 0.000 1.266 176 Y HN 0.529 nan 8.280 nan 0.000 0.527 177 S N 2.933 118.553 115.700 -0.132 0.000 2.566 177 S HA 0.745 5.215 4.470 -0.000 0.000 0.273 177 S C -1.774 172.930 174.600 0.174 0.000 1.157 177 S CA -0.712 57.514 58.200 0.043 0.000 0.938 177 S CB 0.325 63.555 63.200 0.050 0.000 1.087 177 S HN 0.610 nan 8.310 nan 0.000 0.474 178 L N 1.622 123.011 121.223 0.277 0.000 2.341 178 L HA 1.000 5.340 4.340 -0.000 0.000 0.254 178 L C -0.792 176.219 176.870 0.236 0.000 1.040 178 L CA -0.577 54.418 54.840 0.259 0.000 0.837 178 L CB 1.667 43.912 42.059 0.309 0.000 1.425 178 L HN 0.462 nan 8.230 nan 0.000 0.414 179 S N -0.165 115.690 115.700 0.259 0.000 2.513 179 S HA 0.785 5.255 4.470 -0.000 0.000 0.299 179 S C -0.684 174.167 174.600 0.419 0.000 1.087 179 S CA -0.693 57.677 58.200 0.283 0.000 1.012 179 S CB 1.532 64.847 63.200 0.190 0.000 1.044 179 S HN 0.792 nan 8.310 nan 0.000 0.485 180 S N 1.552 117.478 115.700 0.377 0.000 2.659 180 S HA 0.670 5.140 4.470 -0.000 0.000 0.312 180 S C -0.979 173.920 174.600 0.500 0.000 1.114 180 S CA -0.512 57.943 58.200 0.425 0.000 1.063 180 S CB 0.861 64.279 63.200 0.364 0.000 0.996 180 S HN 0.638 nan 8.310 nan 0.000 0.478 181 V N 5.324 125.469 119.914 0.385 0.000 2.864 181 V HA 0.920 5.040 4.120 -0.000 0.000 0.314 181 V C -0.923 175.168 176.094 -0.005 0.000 1.073 181 V CA -0.408 62.028 62.300 0.226 0.000 0.956 181 V CB 2.100 34.092 31.823 0.282 0.000 1.023 181 V HN 0.714 nan 8.190 nan 0.000 0.435 182 V N 4.818 124.585 119.914 -0.244 0.000 2.888 182 V HA 0.753 4.873 4.120 -0.000 0.000 0.309 182 V C -0.305 175.594 176.094 -0.325 0.000 1.114 182 V CA 0.178 62.234 62.300 -0.408 0.000 0.940 182 V CB 2.732 34.015 31.823 -0.900 0.000 1.021 182 V HN 1.133 nan 8.190 nan 0.000 0.426 183 T N 3.857 118.277 114.554 -0.225 0.000 2.837 183 T HA 0.827 5.177 4.350 -0.000 0.000 0.285 183 T C -0.375 174.201 174.700 -0.208 0.000 0.984 183 T CA -0.197 61.800 62.100 -0.172 0.000 1.049 183 T CB 1.319 70.141 68.868 -0.077 0.000 0.947 183 T HN 1.624 nan 8.240 nan 0.000 0.472 184 V N -0.972 118.824 119.914 -0.195 0.000 3.188 184 V HA 0.789 4.909 4.120 -0.000 0.000 0.305 184 V C -3.201 172.853 176.094 -0.068 0.000 1.232 184 V CA -3.141 59.070 62.300 -0.148 0.000 1.043 184 V CB 1.407 33.080 31.823 -0.249 0.000 1.068 184 V HN 0.662 nan 8.190 nan 0.000 0.439 185 P HA 0.329 nan 4.420 nan 0.000 0.269 185 P C 0.694 178.004 177.300 0.017 0.000 1.215 185 P CA 0.144 63.246 63.100 0.004 0.000 0.780 185 P CB 0.877 32.589 31.700 0.019 0.000 0.898 186 S N 0.929 116.636 115.700 0.012 0.000 2.368 186 S HA -0.133 4.337 4.470 -0.000 0.000 0.224 186 S C 1.820 176.440 174.600 0.033 0.000 1.029 186 S CA 1.797 60.008 58.200 0.018 0.000 0.988 186 S CB -0.842 62.364 63.200 0.011 0.000 0.838 186 S HN 0.681 nan 8.310 nan 0.000 0.462 187 S N 2.091 117.809 115.700 0.030 0.000 2.474 187 S HA -0.067 4.403 4.470 -0.000 0.000 0.235 187 S C 1.846 176.471 174.600 0.041 0.000 0.997 187 S CA 1.027 59.245 58.200 0.030 0.000 0.949 187 S CB -0.574 62.639 63.200 0.021 0.000 0.766 187 S HN 0.596 nan 8.310 nan 0.000 0.517 188 S N 1.337 117.074 115.700 0.061 0.000 2.489 188 S HA 0.201 4.671 4.470 -0.000 0.000 0.228 188 S C 0.658 175.319 174.600 0.102 0.000 0.995 188 S CA -0.296 57.951 58.200 0.078 0.000 0.934 188 S CB -0.826 62.445 63.200 0.118 0.000 0.771 188 S HN 0.500 nan 8.310 nan 0.000 0.522 189 L N 1.882 123.179 121.223 0.124 0.000 2.453 189 L HA 0.440 4.780 4.340 -0.000 0.000 0.272 189 L C 1.724 178.639 176.870 0.074 0.000 1.182 189 L CA 0.677 55.601 54.840 0.140 0.000 0.858 189 L CB 0.184 42.313 42.059 0.117 0.000 1.120 189 L HN 0.500 nan 8.230 nan 0.000 0.474 190 G N 1.576 110.413 108.800 0.062 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 0.003 0.000 1.138 190 G CA 0.465 45.584 45.100 0.031 0.000 0.667 190 G HN 0.573 nan 8.290 nan 0.000 0.512 191 T N 1.687 116.238 114.554 -0.006 0.000 2.735 191 T HA 0.177 4.527 4.350 -0.000 0.000 0.256 191 T C 1.118 175.771 174.700 -0.078 0.000 1.042 191 T CA 1.325 63.408 62.100 -0.028 0.000 1.147 191 T CB -0.092 68.765 68.868 -0.017 0.000 0.865 191 T HN 0.391 nan 8.240 nan 0.000 0.421 192 Q N 1.904 121.626 119.800 -0.130 0.000 2.340 192 Q HA 0.287 4.627 4.340 -0.000 0.000 0.249 192 Q C -0.694 175.045 176.000 -0.435 0.000 0.957 192 Q CA 0.435 56.051 55.803 -0.312 0.000 0.882 192 Q CB 1.048 29.518 28.738 -0.448 0.000 1.235 192 Q HN 0.248 nan 8.270 nan 0.000 0.439 193 T N 3.566 117.868 114.554 -0.421 0.000 2.756 193 T HA 0.388 4.738 4.350 -0.000 0.000 0.290 193 T C -0.845 173.659 174.700 -0.326 0.000 0.985 193 T CA -0.341 61.595 62.100 -0.274 0.000 0.955 193 T CB 0.030 68.834 68.868 -0.105 0.000 0.930 193 T HN 0.213 nan 8.240 nan 0.000 0.451 194 Y N 3.906 124.277 120.300 0.119 0.000 2.417 194 Y HA 0.515 5.065 4.550 -0.000 0.000 0.336 194 Y C 0.355 176.424 175.900 0.281 0.000 0.961 194 Y CA -1.737 56.492 58.100 0.214 0.000 1.215 194 Y CB -0.035 38.531 38.460 0.176 0.000 1.120 194 Y HN 0.587 nan 8.280 nan 0.000 0.499 195 I N 1.167 121.953 120.570 0.361 0.000 2.493 195 I HA 0.744 4.914 4.170 -0.000 0.000 0.298 195 I C -0.339 175.818 176.117 0.065 0.000 0.998 195 I CA -1.197 60.217 61.300 0.192 0.000 1.137 195 I CB 1.427 39.473 38.000 0.077 0.000 1.310 195 I HN 0.572 nan 8.210 nan 0.000 0.445 196 c N 4.133 122.566 118.600 -0.279 0.000 2.322 196 c HA 0.666 5.236 4.570 -0.000 0.000 0.324 196 c C -0.587 173.219 174.090 -0.474 0.000 1.284 196 c CA -0.505 55.306 56.329 -0.863 0.000 1.606 196 c CB -0.175 41.419 42.510 -1.527 0.000 2.251 196 c HN 0.868 nan 8.230 nan 0.000 0.502 197 N N 3.361 121.806 118.700 -0.424 0.000 2.527 197 N HA 0.479 5.219 4.740 -0.000 0.000 0.236 197 N C -0.567 174.804 175.510 -0.233 0.000 0.999 197 N CA -0.293 52.612 53.050 -0.241 0.000 0.935 197 N CB 1.490 39.885 38.487 -0.153 0.000 1.132 197 N HN 0.658 nan 8.380 nan 0.000 0.511 198 V N 1.991 121.786 119.914 -0.200 0.000 2.509 198 V HA 0.418 4.538 4.120 -0.000 0.000 0.284 198 V C 0.030 176.053 176.094 -0.120 0.000 1.047 198 V CA -0.638 61.563 62.300 -0.165 0.000 0.952 198 V CB 1.275 33.001 31.823 -0.161 0.000 0.988 198 V HN 0.637 nan 8.190 nan 0.000 0.469 199 N N 2.302 120.938 118.700 -0.108 0.000 2.480 199 N HA 0.260 5.000 4.740 -0.000 0.000 0.289 199 N C -1.403 174.062 175.510 -0.075 0.000 1.073 199 N CA -0.526 52.476 53.050 -0.079 0.000 0.885 199 N CB 1.425 39.864 38.487 -0.078 0.000 1.421 199 N HN 0.861 nan 8.380 nan 0.000 0.503 200 H N 2.490 121.468 119.070 -0.154 0.000 2.691 200 H HA 0.356 4.912 4.556 -0.000 0.000 0.281 200 H C 0.628 175.894 175.328 -0.104 0.000 1.121 200 H CA -0.311 55.634 56.048 -0.171 0.000 1.254 200 H CB 0.857 30.499 29.762 -0.200 0.000 1.390 200 H HN 0.445 nan 8.280 nan 0.000 0.491 201 K N 3.818 124.042 120.400 -0.293 0.000 2.026 201 K HA -0.060 4.260 4.320 -0.000 0.000 0.208 201 K C -0.914 175.590 176.600 -0.159 0.000 1.048 201 K CA 1.422 57.599 56.287 -0.184 0.000 0.929 201 K CB -0.588 31.812 32.500 -0.167 0.000 0.713 201 K HN 0.505 nan 8.250 nan 0.000 0.439 202 P HA -0.045 nan 4.420 nan 0.000 0.242 202 P C 0.039 177.375 177.300 0.061 0.000 1.197 202 P CA 1.069 64.104 63.100 -0.109 0.000 0.765 202 P CB 0.238 31.850 31.700 -0.146 0.000 0.936 203 S N -2.143 113.662 115.700 0.175 0.000 2.952 203 S HA 0.146 4.616 4.470 -0.000 0.000 0.251 203 S C 0.413 175.076 174.600 0.105 0.000 1.021 203 S CA -0.540 57.765 58.200 0.176 0.000 1.067 203 S CB -1.013 62.325 63.200 0.230 0.000 1.002 203 S HN -0.118 nan 8.310 nan 0.000 0.574 204 N N 2.403 121.139 118.700 0.061 0.000 2.708 204 N HA -0.124 4.616 4.740 -0.000 0.000 0.251 204 N C -0.667 174.858 175.510 0.025 0.000 1.017 204 N CA 1.706 54.771 53.050 0.025 0.000 0.742 204 N CB -1.827 36.668 38.487 0.014 0.000 0.943 204 N HN 0.858 nan 8.380 nan 0.000 0.539 205 T N -1.300 113.281 114.554 0.044 0.000 2.743 205 T HA 0.403 4.753 4.350 -0.000 0.000 0.292 205 T C 0.246 174.942 174.700 -0.007 0.000 0.972 205 T CA -0.675 61.434 62.100 0.015 0.000 0.967 205 T CB 2.405 71.276 68.868 0.005 0.000 0.926 205 T HN -0.062 nan 8.240 nan 0.000 0.459 206 K N 3.226 123.612 120.400 -0.024 0.000 2.425 206 K HA 0.537 4.857 4.320 -0.000 0.000 0.259 206 K C -1.224 175.346 176.600 -0.050 0.000 0.978 206 K CA -0.616 55.648 56.287 -0.040 0.000 0.883 206 K CB 2.084 34.563 32.500 -0.034 0.000 1.110 206 K HN 0.493 nan 8.250 nan 0.000 0.436 207 V N 2.713 122.585 119.914 -0.069 0.000 2.540 207 V HA 0.310 4.430 4.120 -0.000 0.000 0.302 207 V C -0.621 175.418 176.094 -0.091 0.000 1.035 207 V CA -0.930 61.323 62.300 -0.078 0.000 0.873 207 V CB 2.057 33.822 31.823 -0.097 0.000 0.992 207 V HN 0.568 nan 8.190 nan 0.000 0.428 208 D N 3.298 123.653 120.400 -0.075 0.000 2.432 208 D HA 0.265 4.905 4.640 -0.000 0.000 0.265 208 D C -0.254 176.010 176.300 -0.059 0.000 1.160 208 D CA -0.491 53.462 54.000 -0.078 0.000 0.911 208 D CB 1.700 42.469 40.800 -0.053 0.000 1.052 208 D HN 0.400 nan 8.370 nan 0.000 0.508 209 K N 1.412 121.765 120.400 -0.078 0.000 2.258 209 K HA 0.139 4.459 4.320 -0.000 0.000 0.284 209 K C 0.034 176.636 176.600 0.005 0.000 1.051 209 K CA -0.539 55.726 56.287 -0.036 0.000 0.923 209 K CB 0.971 33.444 32.500 -0.045 0.000 1.046 209 K HN -0.024 nan 8.250 nan 0.000 0.474 210 K N 3.721 124.147 120.400 0.044 0.000 2.276 210 K HA 0.195 4.515 4.320 -0.000 0.000 0.283 210 K C -1.126 175.553 176.600 0.132 0.000 1.044 210 K CA -0.575 55.766 56.287 0.090 0.000 0.944 210 K CB 0.767 33.309 32.500 0.071 0.000 1.012 210 K HN 0.365 nan 8.250 nan 0.000 0.472 211 V N 5.572 125.612 119.914 0.209 0.000 2.370 211 V HA 0.250 4.370 4.120 -0.000 0.000 0.283 211 V C -0.362 175.862 176.094 0.216 0.000 1.023 211 V CA -0.524 61.914 62.300 0.231 0.000 0.857 211 V CB 1.029 33.052 31.823 0.334 0.000 0.985 211 V HN 0.926 nan 8.190 nan 0.000 0.443 212 E N 5.376 125.670 120.200 0.157 0.000 2.393 212 E HA 0.683 5.033 4.350 -0.000 0.000 0.273 212 E C -3.096 173.568 176.600 0.105 0.000 0.918 212 E CA -2.534 53.946 56.400 0.134 0.000 0.773 212 E CB 2.083 31.843 29.700 0.101 0.000 1.275 212 E HN 0.370 nan 8.360 nan 0.000 0.451 213 P HA 0.099 nan 4.420 nan 0.000 0.276 213 P C -0.884 176.450 177.300 0.057 0.000 1.243 213 P CA -0.284 62.857 63.100 0.069 0.000 0.768 213 P CB 0.559 32.296 31.700 0.061 0.000 0.856 214 K N 2.535 122.966 120.400 0.052 0.000 2.379 214 K HA 0.039 4.359 4.320 -0.000 0.000 0.284 214 K C 1.410 178.031 176.600 0.035 0.000 1.044 214 K CA 0.240 56.553 56.287 0.044 0.000 0.974 214 K CB 0.545 33.069 32.500 0.041 0.000 0.962 214 K HN 0.623 nan 8.250 nan 0.000 0.474 215 S N 3.031 118.750 115.700 0.032 0.000 2.411 215 S HA -0.337 4.133 4.470 -0.000 0.000 0.293 215 S C 1.123 175.737 174.600 0.023 0.000 1.146 215 S CA 1.471 59.687 58.200 0.027 0.000 1.337 215 S CB -1.202 62.011 63.200 0.023 0.000 1.258 215 S HN 0.884 nan 8.310 nan 0.000 0.453 216 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 59.028 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