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 2zb9_1_B DATA FIRST_RESID 22 DATA SEQUENCE EEVRAEVLHA VGELLLTEGT AQLTFERVAR VSGVSKTTLY KWWPSKGALA DATA SEQUENCE LDGYFHAVED TLAFPDTGDV RADLLAQLRA FTHVMTRTPG GRILTELIGA DATA SEQUENCE AQTDADLATA YRQLYSAQRR ALAAERLRHA RELGQIRPDV DVQVLVDQLW DATA SEQUENCE GAVYHRLLIP DEPVDDAFVT ALVTNLLDGV CP 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 22 E HA 0.000 nan 4.350 nan 0.000 0.291 22 E C 0.000 176.630 176.600 0.049 0.000 1.382 22 E CA 0.000 56.438 56.400 0.063 0.000 0.976 22 E CB 0.000 29.747 29.700 0.079 0.000 0.812 23 E N 0.970 121.197 120.200 0.045 0.000 2.476 23 E HA 0.021 4.372 4.350 0.002 0.000 0.191 23 E C 1.340 177.988 176.600 0.079 0.000 1.064 23 E CA 0.200 56.623 56.400 0.038 0.000 0.866 23 E CB 0.481 30.194 29.700 0.021 0.000 0.952 23 E HN 0.304 nan 8.360 nan 0.000 0.492 24 V N 1.241 121.226 119.914 0.118 0.000 2.660 24 V HA -0.266 3.856 4.120 0.002 0.000 0.257 24 V C 1.855 178.082 176.094 0.222 0.000 1.088 24 V CA 1.745 64.137 62.300 0.154 0.000 1.106 24 V CB -0.480 31.447 31.823 0.172 0.000 0.686 24 V HN 0.348 nan 8.190 nan 0.000 0.481 25 R N 0.075 120.723 120.500 0.247 0.000 2.249 25 R HA -0.081 4.260 4.340 0.002 0.000 0.230 25 R C 2.278 178.745 176.300 0.278 0.000 1.121 25 R CA 1.154 57.462 56.100 0.347 0.000 0.997 25 R CB -0.520 29.883 30.300 0.172 0.000 0.867 25 R HN 0.648 nan 8.270 nan 0.000 0.465 26 A N 1.496 124.407 122.820 0.152 0.000 1.854 26 A HA -0.131 4.190 4.320 0.002 0.000 0.214 26 A C 1.917 179.577 177.584 0.127 0.000 1.192 26 A CA 0.921 53.014 52.037 0.094 0.000 0.611 26 A CB -0.168 18.856 19.000 0.040 0.000 0.832 26 A HN 0.090 nan 8.150 nan 0.000 0.442 27 E N 0.097 120.371 120.200 0.123 0.000 2.130 27 E HA -0.149 4.202 4.350 0.002 0.000 0.196 27 E C 2.212 178.907 176.600 0.158 0.000 0.998 27 E CA 1.414 57.891 56.400 0.128 0.000 0.806 27 E CB -0.623 29.137 29.700 0.100 0.000 0.738 27 E HN 0.393 nan 8.360 nan 0.000 0.459 28 V N 1.476 121.496 119.914 0.176 0.000 2.261 28 V HA -0.249 3.872 4.120 0.002 0.000 0.246 28 V C 2.613 178.731 176.094 0.039 0.000 1.047 28 V CA 1.490 63.866 62.300 0.126 0.000 1.015 28 V CB -0.637 31.339 31.823 0.255 0.000 0.642 28 V HN 0.195 nan 8.190 nan 0.000 0.446 29 L N -0.428 120.851 121.223 0.094 0.000 2.043 29 L HA -0.269 4.072 4.340 0.002 0.000 0.212 29 L C 2.619 179.528 176.870 0.064 0.000 1.075 29 L CA 2.266 57.141 54.840 0.058 0.000 0.752 29 L CB -0.879 41.246 42.059 0.109 0.000 0.891 29 L HN 0.477 nan 8.230 nan 0.000 0.432 30 H N -0.034 119.047 119.070 0.017 0.000 2.321 30 H HA -0.157 4.400 4.556 0.001 0.000 0.300 30 H C 2.130 177.458 175.328 -0.001 0.000 1.087 30 H CA 1.704 57.759 56.048 0.012 0.000 1.319 30 H CB 0.026 29.797 29.762 0.015 0.000 1.379 30 H HN 0.290 nan 8.280 nan 0.000 0.501 31 A N -0.043 122.768 122.820 -0.016 0.000 1.877 31 A HA -0.129 4.192 4.320 0.002 0.000 0.216 31 A C 2.719 180.230 177.584 -0.122 0.000 1.186 31 A CA 1.813 53.804 52.037 -0.077 0.000 0.620 31 A CB -1.002 17.997 19.000 -0.001 0.000 0.822 31 A HN 0.336 nan 8.150 nan 0.000 0.443 32 V N 0.053 119.898 119.914 -0.114 0.000 2.332 32 V HA -0.203 3.918 4.120 0.002 0.000 0.248 32 V C 2.813 178.846 176.094 -0.101 0.000 1.055 32 V CA 1.974 64.194 62.300 -0.133 0.000 1.038 32 V CB -1.542 30.167 31.823 -0.191 0.000 0.651 32 V HN 0.627 nan 8.190 nan 0.000 0.450 33 G N -0.613 108.129 108.800 -0.096 0.000 2.446 33 G HA2 -0.286 3.675 3.960 0.002 0.000 0.217 33 G HA3 -0.286 3.675 3.960 0.002 0.000 0.217 33 G C 1.479 176.315 174.900 -0.107 0.000 1.168 33 G CA 1.042 46.095 45.100 -0.078 0.000 0.771 33 G HN 0.520 nan 8.290 nan 0.000 0.551 34 E N -0.283 119.804 120.200 -0.189 0.000 2.077 34 E HA -0.046 4.306 4.350 0.002 0.000 0.193 34 E C 2.380 178.925 176.600 -0.092 0.000 0.989 34 E CA 0.614 56.919 56.400 -0.158 0.000 0.800 34 E CB -0.239 29.334 29.700 -0.212 0.000 0.746 34 E HN 0.435 nan 8.360 nan 0.000 0.452 35 L N 0.219 121.387 121.223 -0.091 0.000 1.994 35 L HA -0.206 4.136 4.340 0.002 0.000 0.208 35 L C 2.070 178.909 176.870 -0.051 0.000 1.071 35 L CA 1.274 56.073 54.840 -0.069 0.000 0.745 35 L CB -0.154 41.857 42.059 -0.080 0.000 0.892 35 L HN 0.202 nan 8.230 nan 0.000 0.431 36 L N -0.423 120.776 121.223 -0.040 0.000 2.042 36 L HA -0.275 4.066 4.340 0.002 0.000 0.210 36 L C 2.473 179.352 176.870 0.016 0.000 1.076 36 L CA 1.315 56.152 54.840 -0.006 0.000 0.749 36 L CB -0.503 41.587 42.059 0.053 0.000 0.893 36 L HN 0.361 nan 8.230 nan 0.000 0.432 37 L N -0.689 120.544 121.223 0.017 0.000 2.465 37 L HA -0.093 4.249 4.340 0.002 0.000 0.224 37 L C 2.377 179.244 176.870 -0.004 0.000 1.145 37 L CA 1.323 56.175 54.840 0.020 0.000 0.834 37 L CB -0.602 41.461 42.059 0.007 0.000 0.944 37 L HN 0.478 nan 8.230 nan 0.000 0.451 38 T N -4.078 110.464 114.554 -0.019 0.000 2.990 38 T HA 0.020 4.372 4.350 0.002 0.000 0.249 38 T C 1.103 175.787 174.700 -0.026 0.000 1.039 38 T CA 0.328 62.414 62.100 -0.022 0.000 1.036 38 T CB 0.257 69.109 68.868 -0.026 0.000 0.994 38 T HN 0.537 nan 8.240 nan 0.000 0.489 39 E N 0.292 120.474 120.200 -0.030 0.000 2.794 39 E HA 0.474 4.825 4.350 0.002 0.000 0.203 39 E C 0.961 177.537 176.600 -0.041 0.000 0.953 39 E CA -0.345 56.034 56.400 -0.034 0.000 1.284 39 E CB 0.100 29.780 29.700 -0.034 0.000 1.077 39 E HN 0.488 nan 8.360 nan 0.000 0.508 40 G N 1.537 110.312 108.800 -0.042 0.000 2.598 40 G HA2 -0.391 3.570 3.960 0.002 0.000 0.244 40 G HA3 -0.391 3.570 3.960 0.002 0.000 0.244 40 G C 0.748 175.609 174.900 -0.065 0.000 1.302 40 G CA 0.446 45.513 45.100 -0.055 0.000 0.903 40 G HN 0.469 nan 8.290 nan 0.000 0.575 41 T N -2.132 112.378 114.554 -0.074 0.000 3.022 41 T HA 0.552 4.903 4.350 0.002 0.000 0.250 41 T C 2.552 177.207 174.700 -0.074 0.000 1.060 41 T CA 1.623 63.672 62.100 -0.084 0.000 1.013 41 T CB 0.096 68.910 68.868 -0.091 0.000 0.982 41 T HN 2.061 nan 8.240 nan 0.000 0.508 42 A N 2.032 124.816 122.820 -0.059 0.000 1.896 42 A HA -0.180 4.141 4.320 0.002 0.000 0.220 42 A C 2.117 179.673 177.584 -0.047 0.000 1.206 42 A CA 1.561 53.570 52.037 -0.047 0.000 0.647 42 A CB -0.583 18.394 19.000 -0.039 0.000 0.828 42 A HN 0.456 nan 8.150 nan 0.000 0.455 43 Q N -1.145 118.624 119.800 -0.051 0.000 2.225 43 Q HA 0.305 4.647 4.340 0.002 0.000 0.259 43 Q C -0.755 175.203 176.000 -0.070 0.000 0.872 43 Q CA -0.220 55.553 55.803 -0.049 0.000 1.042 43 Q CB 0.387 29.103 28.738 -0.037 0.000 1.142 43 Q HN 0.483 nan 8.270 nan 0.000 0.463 44 L N 1.869 123.033 121.223 -0.098 0.000 2.334 44 L HA 0.281 4.623 4.340 0.002 0.000 0.286 44 L C -0.222 176.533 176.870 -0.192 0.000 1.108 44 L CA 0.195 54.947 54.840 -0.147 0.000 0.875 44 L CB 0.397 42.353 42.059 -0.172 0.000 1.246 44 L HN 0.051 nan 8.230 nan 0.000 0.439 45 T N 0.067 114.525 114.554 -0.160 0.000 2.912 45 T HA 0.408 4.759 4.350 0.002 0.000 0.288 45 T C 1.061 175.670 174.700 -0.153 0.000 1.030 45 T CA -0.540 61.474 62.100 -0.144 0.000 1.020 45 T CB 0.816 69.674 68.868 -0.017 0.000 1.056 45 T HN 0.271 nan 8.240 nan 0.000 0.480 46 F N 1.023 120.954 119.950 -0.033 0.000 2.126 46 F HA -0.004 4.524 4.527 0.002 0.000 0.299 46 F C 2.325 178.111 175.800 -0.023 0.000 1.096 46 F CA 1.480 59.435 58.000 -0.075 0.000 1.255 46 F CB -0.708 38.225 39.000 -0.110 0.000 0.997 46 F HN 0.615 nan 8.300 nan 0.000 0.479 47 E N 0.082 120.409 120.200 0.211 0.000 2.012 47 E HA -0.237 4.115 4.350 0.002 0.000 0.197 47 E C 2.198 178.843 176.600 0.075 0.000 1.007 47 E CA 1.527 58.010 56.400 0.138 0.000 0.816 47 E CB -0.517 29.250 29.700 0.112 0.000 0.762 47 E HN 0.242 nan 8.360 nan 0.000 0.451 48 R N 0.654 121.177 120.500 0.039 0.000 2.096 48 R HA -0.167 4.174 4.340 0.002 0.000 0.240 48 R C 2.166 178.467 176.300 0.000 0.000 1.139 48 R CA 1.730 57.836 56.100 0.010 0.000 0.952 48 R CB -0.449 29.842 30.300 -0.015 0.000 0.854 48 R HN 0.123 nan 8.270 nan 0.000 0.436 49 V N 1.219 121.120 119.914 -0.022 0.000 2.332 49 V HA -0.251 3.871 4.120 0.002 0.000 0.248 49 V C 2.522 178.625 176.094 0.015 0.000 1.055 49 V CA 1.917 64.197 62.300 -0.034 0.000 1.038 49 V CB -0.847 30.919 31.823 -0.095 0.000 0.651 49 V HN 0.585 nan 8.190 nan 0.000 0.450 50 A N -0.394 122.455 122.820 0.048 0.000 2.024 50 A HA -0.210 4.111 4.320 0.002 0.000 0.220 50 A C 2.402 180.017 177.584 0.051 0.000 1.164 50 A CA 1.785 53.861 52.037 0.065 0.000 0.643 50 A CB -0.358 18.698 19.000 0.093 0.000 0.806 50 A HN 0.560 nan 8.150 nan 0.000 0.451 51 R N -1.147 119.377 120.500 0.041 0.000 2.055 51 R HA 0.041 4.382 4.340 0.002 0.000 0.221 51 R C 1.984 178.302 176.300 0.029 0.000 1.154 51 R CA 1.086 57.206 56.100 0.034 0.000 0.975 51 R CB -0.650 29.668 30.300 0.029 0.000 0.869 51 R HN 0.313 nan 8.270 nan 0.000 0.437 52 V N 1.844 121.770 119.914 0.022 0.000 2.527 52 V HA -0.284 3.837 4.120 0.002 0.000 0.255 52 V C 2.093 178.207 176.094 0.033 0.000 1.081 52 V CA 2.183 64.495 62.300 0.020 0.000 1.092 52 V CB -0.734 31.093 31.823 0.006 0.000 0.673 52 V HN 0.466 nan 8.190 nan 0.000 0.470 53 S N -0.491 115.233 115.700 0.039 0.000 2.836 53 S HA 0.486 4.957 4.470 0.002 0.000 0.164 53 S C 1.321 175.954 174.600 0.055 0.000 0.714 53 S CA 0.450 58.683 58.200 0.055 0.000 0.906 53 S CB 0.406 63.645 63.200 0.065 0.000 0.702 53 S HN 0.411 nan 8.310 nan 0.000 0.571 54 G N 0.590 109.426 108.800 0.061 0.000 2.477 54 G HA2 0.526 4.487 3.960 0.002 0.000 0.197 54 G HA3 0.526 4.487 3.960 0.002 0.000 0.197 54 G C -0.446 174.484 174.900 0.049 0.000 1.860 54 G CA 0.518 45.651 45.100 0.055 0.000 0.714 54 G HN 1.306 nan 8.290 nan 0.000 0.782 55 V N 0.119 120.063 119.914 0.049 0.000 2.888 55 V HA 0.668 4.789 4.120 0.002 0.000 0.309 55 V C 0.946 177.064 176.094 0.039 0.000 1.114 55 V CA 0.562 62.886 62.300 0.040 0.000 0.940 55 V CB 1.651 33.490 31.823 0.026 0.000 1.021 55 V HN 0.562 nan 8.190 nan 0.000 0.426 56 S N 4.177 119.912 115.700 0.058 0.000 2.317 56 S HA -0.017 4.454 4.470 0.002 0.000 0.212 56 S C 1.232 175.876 174.600 0.073 0.000 1.030 56 S CA 1.482 59.735 58.200 0.087 0.000 0.970 56 S CB -0.500 62.802 63.200 0.170 0.000 0.928 56 S HN 1.406 nan 8.310 nan 0.000 0.451 57 K N 1.393 121.836 120.400 0.071 0.000 3.602 57 K HA -0.170 4.152 4.320 0.002 0.000 0.274 57 K C 0.328 176.931 176.600 0.005 0.000 0.864 57 K CA 1.145 57.443 56.287 0.018 0.000 0.682 57 K CB -2.184 30.305 32.500 -0.018 0.000 1.576 57 K HN 0.598 nan 8.250 nan 0.000 0.447 58 T N -2.293 112.323 114.554 0.103 0.000 8.916 58 T HA -0.331 4.021 4.350 0.002 0.000 0.358 58 T C 1.280 176.023 174.700 0.072 0.000 1.831 58 T CA 2.106 64.277 62.100 0.118 0.000 2.710 58 T CB -1.535 67.284 68.868 -0.081 0.000 2.731 58 T HN 0.651 nan 8.240 nan 0.000 1.221 59 T N 2.151 116.633 114.554 -0.120 0.000 2.569 59 T HA -0.028 4.324 4.350 0.002 0.000 0.263 59 T C 2.022 176.400 174.700 -0.536 0.000 1.074 59 T CA 1.724 63.509 62.100 -0.524 0.000 1.176 59 T CB -0.445 68.135 68.868 -0.480 0.000 0.863 59 T HN 0.487 nan 8.240 nan 0.000 0.410 60 L N -0.180 120.889 121.223 -0.257 0.000 2.089 60 L HA -0.209 4.132 4.340 0.002 0.000 0.213 60 L C 2.512 179.330 176.870 -0.086 0.000 1.079 60 L CA 1.741 56.582 54.840 0.001 0.000 0.758 60 L CB -0.945 41.110 42.059 -0.008 0.000 0.891 60 L HN 0.372 nan 8.230 nan 0.000 0.433 61 Y N 0.042 120.270 120.300 -0.120 0.000 2.314 61 Y HA -0.151 4.400 4.550 0.003 0.000 0.293 61 Y C 2.578 178.454 175.900 -0.039 0.000 1.129 61 Y CA 0.931 58.932 58.100 -0.164 0.000 1.201 61 Y CB -0.375 37.929 38.460 -0.260 0.000 0.999 61 Y HN 0.072 nan 8.280 nan 0.000 0.541 62 K N -0.840 119.586 120.400 0.043 0.000 2.044 62 K HA -0.133 4.189 4.320 0.002 0.000 0.204 62 K C 1.935 178.747 176.600 0.354 0.000 1.049 62 K CA 1.477 57.837 56.287 0.121 0.000 0.945 62 K CB -0.400 32.074 32.500 -0.043 0.000 0.724 62 K HN 0.390 nan 8.250 nan 0.000 0.440 63 W N -0.047 121.108 121.300 -0.241 0.000 2.407 63 W HA -0.074 4.588 4.660 0.002 0.000 0.305 63 W C 0.412 176.555 176.519 -0.627 0.000 1.196 63 W CA -0.399 56.569 57.345 -0.628 0.000 1.311 63 W CB 0.177 28.877 29.460 -1.268 0.000 1.135 63 W HN 0.064 nan 8.180 nan 0.000 0.514 64 W N 1.844 123.347 121.300 0.337 0.000 2.391 64 W HA 0.214 4.875 4.660 0.003 0.000 0.312 64 W C -1.888 174.775 176.519 0.240 0.000 1.003 64 W CA -2.039 55.467 57.345 0.267 0.000 1.375 64 W CB 0.296 29.930 29.460 0.290 0.000 1.253 64 W HN -0.215 nan 8.180 nan 0.000 0.416 65 P HA -0.114 nan 4.420 nan 0.000 0.230 65 P C 0.509 178.004 177.300 0.325 0.000 1.158 65 P CA 1.153 64.414 63.100 0.268 0.000 0.769 65 P CB 0.750 32.566 31.700 0.192 0.000 0.807 66 S N -2.348 113.613 115.700 0.434 0.000 2.656 66 S HA 0.360 4.831 4.470 0.002 0.000 0.273 66 S C 0.813 175.625 174.600 0.353 0.000 1.168 66 S CA -0.846 57.604 58.200 0.416 0.000 0.817 66 S CB 2.010 65.355 63.200 0.242 0.000 1.146 66 S HN -0.170 nan 8.310 nan 0.000 0.475 67 K N 0.153 120.639 120.400 0.143 0.000 2.103 67 K HA 0.037 4.358 4.320 0.002 0.000 0.204 67 K C 1.909 178.457 176.600 -0.086 0.000 1.052 67 K CA 1.540 57.729 56.287 -0.163 0.000 0.945 67 K CB -1.156 31.260 32.500 -0.140 0.000 0.722 67 K HN 0.765 nan 8.250 nan 0.000 0.443 68 G N 0.559 109.371 108.800 0.020 0.000 2.418 68 G HA2 -0.243 3.718 3.960 0.002 0.000 0.217 68 G HA3 -0.243 3.718 3.960 0.002 0.000 0.217 68 G C 1.564 176.500 174.900 0.060 0.000 1.158 68 G CA 0.864 45.984 45.100 0.033 0.000 0.771 68 G HN 0.424 nan 8.290 nan 0.000 0.545 69 A N 0.589 123.489 122.820 0.134 0.000 1.858 69 A HA 0.014 4.335 4.320 0.002 0.000 0.216 69 A C 2.374 180.045 177.584 0.145 0.000 1.190 69 A CA 1.761 53.929 52.037 0.219 0.000 0.617 69 A CB -0.600 18.614 19.000 0.356 0.000 0.827 69 A HN 0.449 nan 8.150 nan 0.000 0.443 70 L N -0.216 120.989 121.223 -0.031 0.000 2.042 70 L HA -0.113 4.229 4.340 0.002 0.000 0.210 70 L C 2.694 179.370 176.870 -0.325 0.000 1.076 70 L CA 2.296 56.831 54.840 -0.507 0.000 0.749 70 L CB -0.814 40.906 42.059 -0.565 0.000 0.893 70 L HN 0.371 nan 8.230 nan 0.000 0.432 71 A N -0.799 121.911 122.820 -0.183 0.000 1.877 71 A HA -0.168 4.154 4.320 0.002 0.000 0.216 71 A C 2.142 179.719 177.584 -0.012 0.000 1.186 71 A CA 1.845 53.816 52.037 -0.111 0.000 0.620 71 A CB -0.894 18.044 19.000 -0.104 0.000 0.822 71 A HN 0.403 nan 8.150 nan 0.000 0.443 72 L N 0.224 121.454 121.223 0.012 0.000 1.989 72 L HA -0.179 4.163 4.340 0.002 0.000 0.211 72 L C 2.216 179.197 176.870 0.184 0.000 1.071 72 L CA 2.299 57.179 54.840 0.065 0.000 0.749 72 L CB -1.433 40.653 42.059 0.044 0.000 0.890 72 L HN 0.429 nan 8.230 nan 0.000 0.431 73 D N -0.724 119.782 120.400 0.176 0.000 2.092 73 D HA -0.145 4.496 4.640 0.002 0.000 0.193 73 D C 2.118 178.615 176.300 0.329 0.000 0.994 73 D CA 1.459 55.632 54.000 0.289 0.000 0.828 73 D CB -0.219 40.847 40.800 0.443 0.000 0.963 73 D HN 0.325 nan 8.370 nan 0.000 0.450 74 G N -1.168 107.718 108.800 0.143 0.000 2.432 74 G HA2 -0.301 3.661 3.960 0.002 0.000 0.219 74 G HA3 -0.301 3.661 3.960 0.002 0.000 0.219 74 G C 1.648 176.647 174.900 0.164 0.000 1.135 74 G CA 0.849 46.022 45.100 0.122 0.000 0.767 74 G HN 0.342 nan 8.290 nan 0.000 0.550 75 Y N 0.440 120.776 120.300 0.060 0.000 2.163 75 Y HA -0.004 4.547 4.550 0.002 0.000 0.288 75 Y C 2.308 178.289 175.900 0.135 0.000 1.136 75 Y CA 1.258 59.386 58.100 0.047 0.000 1.147 75 Y CB -0.540 37.896 38.460 -0.040 0.000 0.987 75 Y HN 0.172 nan 8.280 nan 0.000 0.509 76 F N 0.569 120.559 119.950 0.066 0.000 2.063 76 F HA -0.351 4.178 4.527 0.003 0.000 0.298 76 F C 2.531 178.203 175.800 -0.214 0.000 1.109 76 F CA 2.516 60.502 58.000 -0.024 0.000 1.212 76 F CB -0.741 38.181 39.000 -0.129 0.000 0.973 76 F HN 0.180 nan 8.300 nan 0.000 0.480 77 H N -0.380 118.749 119.070 0.098 0.000 2.491 77 H HA 0.062 4.619 4.556 0.002 0.000 0.290 77 H C 2.301 177.557 175.328 -0.121 0.000 1.050 77 H CA 1.027 57.070 56.048 -0.008 0.000 1.309 77 H CB -0.723 29.128 29.762 0.148 0.000 1.392 77 H HN 0.437 nan 8.280 nan 0.000 0.554 78 A N 0.947 123.722 122.820 -0.074 0.000 1.968 78 A HA -0.056 4.265 4.320 0.002 0.000 0.217 78 A C 2.373 179.824 177.584 -0.222 0.000 1.169 78 A CA 1.621 53.578 52.037 -0.134 0.000 0.638 78 A CB -0.363 18.545 19.000 -0.154 0.000 0.812 78 A HN 0.308 nan 8.150 nan 0.000 0.446 79 V N -3.581 116.109 119.914 -0.372 0.000 3.528 79 V HA 0.191 4.312 4.120 0.002 0.000 0.294 79 V C 1.516 177.434 176.094 -0.293 0.000 1.404 79 V CA 0.919 63.031 62.300 -0.313 0.000 1.065 79 V CB -0.146 31.454 31.823 -0.372 0.000 0.904 79 V HN 0.520 nan 8.190 nan 0.000 0.435 80 E N 1.505 121.470 120.200 -0.393 0.000 2.065 80 E HA -0.317 4.035 4.350 0.002 0.000 0.201 80 E C 1.649 178.118 176.600 -0.218 0.000 1.016 80 E CA 2.472 58.617 56.400 -0.425 0.000 0.818 80 E CB -0.003 29.446 29.700 -0.418 0.000 0.749 80 E HN 0.718 nan 8.360 nan 0.000 0.453 81 D N -0.676 119.641 120.400 -0.138 0.000 2.123 81 D HA -0.097 4.544 4.640 0.002 0.000 0.200 81 D C 2.007 178.256 176.300 -0.084 0.000 0.976 81 D CA 1.553 55.504 54.000 -0.082 0.000 0.831 81 D CB -0.592 40.179 40.800 -0.048 0.000 0.974 81 D HN 0.207 nan 8.370 nan 0.000 0.469 82 T N 1.194 115.694 114.554 -0.090 0.000 2.833 82 T HA -0.053 4.298 4.350 0.002 0.000 0.269 82 T C 1.929 176.578 174.700 -0.085 0.000 1.054 82 T CA 0.633 62.687 62.100 -0.078 0.000 1.135 82 T CB -0.070 68.760 68.868 -0.063 0.000 0.869 82 T HN 0.154 nan 8.240 nan 0.000 0.466 83 L N 0.503 121.661 121.223 -0.108 0.000 2.592 83 L HA 0.382 4.723 4.340 0.002 0.000 0.227 83 L C 1.261 177.992 176.870 -0.232 0.000 1.127 83 L CA -0.621 54.137 54.840 -0.138 0.000 0.884 83 L CB -0.516 41.490 42.059 -0.087 0.000 1.065 83 L HN 0.126 nan 8.230 nan 0.000 0.457 84 A N 0.222 122.955 122.820 -0.145 0.000 2.483 84 A HA 0.223 4.544 4.320 0.002 0.000 0.238 84 A C -0.429 177.088 177.584 -0.111 0.000 1.070 84 A CA -0.020 51.979 52.037 -0.064 0.000 0.770 84 A CB -0.135 18.856 19.000 -0.014 0.000 1.008 84 A HN 0.116 nan 8.150 nan 0.000 0.497 85 F N 2.070 122.006 119.950 -0.022 0.000 2.427 85 F HA 0.405 4.933 4.527 0.003 0.000 0.352 85 F C -1.524 174.288 175.800 0.019 0.000 1.100 85 F CA -1.313 56.690 58.000 0.006 0.000 1.191 85 F CB 0.598 39.591 39.000 -0.012 0.000 1.128 85 F HN 0.379 nan 8.300 nan 0.000 0.533 86 P HA 0.207 nan 4.420 nan 0.000 0.276 86 P C -1.055 176.334 177.300 0.148 0.000 1.252 86 P CA -0.358 62.810 63.100 0.113 0.000 0.802 86 P CB 0.706 32.447 31.700 0.069 0.000 1.035 87 D N 0.136 120.600 120.400 0.108 0.000 2.586 87 D HA 0.073 4.714 4.640 0.002 0.000 0.254 87 D C 0.000 176.343 176.300 0.071 0.000 1.248 87 D CA -0.017 54.047 54.000 0.106 0.000 0.843 87 D CB 0.121 40.994 40.800 0.122 0.000 1.332 87 D HN 0.314 nan 8.370 nan 0.000 0.523 88 T N -1.533 113.059 114.554 0.062 0.000 3.163 88 T HA 0.409 4.761 4.350 0.002 0.000 0.252 88 T C 1.407 176.130 174.700 0.038 0.000 1.056 88 T CA 0.568 62.693 62.100 0.042 0.000 0.947 88 T CB 0.425 69.315 68.868 0.036 0.000 1.016 88 T HN 0.387 nan 8.240 nan 0.000 0.554 89 G N 1.195 110.022 108.800 0.046 0.000 2.217 89 G HA2 -0.226 3.735 3.960 0.002 0.000 0.246 89 G HA3 -0.226 3.735 3.960 0.002 0.000 0.246 89 G C -0.202 174.721 174.900 0.039 0.000 0.990 89 G CA 0.015 45.138 45.100 0.038 0.000 0.627 89 G HN 0.761 nan 8.290 nan 0.000 0.522 90 D N 0.056 120.481 120.400 0.043 0.000 2.453 90 D HA 0.566 5.207 4.640 0.002 0.000 0.238 90 D C 1.276 177.606 176.300 0.051 0.000 1.088 90 D CA 0.117 54.140 54.000 0.039 0.000 0.854 90 D CB 1.404 42.222 40.800 0.029 0.000 1.076 90 D HN 0.276 nan 8.370 nan 0.000 0.533 91 V N 5.473 125.418 119.914 0.052 0.000 2.332 91 V HA -0.206 3.916 4.120 0.002 0.000 0.248 91 V C 2.311 178.438 176.094 0.056 0.000 1.055 91 V CA 2.294 64.632 62.300 0.063 0.000 1.038 91 V CB -0.305 31.549 31.823 0.052 0.000 0.651 91 V HN 0.666 nan 8.190 nan 0.000 0.450 92 R N -0.225 120.295 120.500 0.033 0.000 2.080 92 R HA -0.161 4.180 4.340 0.002 0.000 0.236 92 R C 2.305 178.617 176.300 0.021 0.000 1.137 92 R CA 2.025 58.136 56.100 0.018 0.000 0.943 92 R CB -0.698 29.607 30.300 0.008 0.000 0.846 92 R HN 0.577 nan 8.270 nan 0.000 0.431 93 A N 1.026 123.861 122.820 0.026 0.000 1.902 93 A HA -0.174 4.147 4.320 0.002 0.000 0.217 93 A C 1.662 179.270 177.584 0.040 0.000 1.181 93 A CA 1.913 53.965 52.037 0.025 0.000 0.623 93 A CB -0.483 18.532 19.000 0.024 0.000 0.818 93 A HN 0.437 nan 8.150 nan 0.000 0.443 94 D N -0.525 119.914 120.400 0.066 0.000 2.149 94 D HA -0.069 4.572 4.640 0.002 0.000 0.201 94 D C 1.742 178.121 176.300 0.131 0.000 0.972 94 D CA 0.681 54.741 54.000 0.100 0.000 0.835 94 D CB -0.287 40.595 40.800 0.136 0.000 0.966 94 D HN 0.266 nan 8.370 nan 0.000 0.476 95 L N 0.328 121.629 121.223 0.130 0.000 2.056 95 L HA -0.089 4.253 4.340 0.002 0.000 0.207 95 L C 2.133 179.025 176.870 0.036 0.000 1.078 95 L CA 0.998 55.922 54.840 0.139 0.000 0.749 95 L CB -0.710 41.395 42.059 0.077 0.000 0.901 95 L HN 0.030 nan 8.230 nan 0.000 0.433 96 L N -0.716 120.510 121.223 0.005 0.000 2.046 96 L HA -0.150 4.191 4.340 0.002 0.000 0.208 96 L C 2.587 179.453 176.870 -0.006 0.000 1.077 96 L CA 2.023 56.850 54.840 -0.023 0.000 0.747 96 L CB -1.319 40.730 42.059 -0.018 0.000 0.896 96 L HN 0.277 nan 8.230 nan 0.000 0.432 97 A N -1.587 121.239 122.820 0.009 0.000 1.877 97 A HA -0.253 4.068 4.320 0.002 0.000 0.216 97 A C 2.274 179.852 177.584 -0.010 0.000 1.186 97 A CA 1.712 53.750 52.037 0.002 0.000 0.620 97 A CB -0.588 18.416 19.000 0.007 0.000 0.822 97 A HN 0.488 nan 8.150 nan 0.000 0.443 98 Q N -0.594 119.193 119.800 -0.022 0.000 2.046 98 Q HA -0.108 4.234 4.340 0.002 0.000 0.200 98 Q C 2.067 178.097 176.000 0.049 0.000 0.975 98 Q CA 1.120 56.865 55.803 -0.097 0.000 0.836 98 Q CB -0.324 28.210 28.738 -0.340 0.000 0.896 98 Q HN 0.493 nan 8.270 nan 0.000 0.428 99 L N 0.665 121.925 121.223 0.062 0.000 2.042 99 L HA -0.173 4.169 4.340 0.002 0.000 0.210 99 L C 2.505 179.452 176.870 0.128 0.000 1.076 99 L CA 1.659 56.538 54.840 0.066 0.000 0.749 99 L CB -0.915 41.052 42.059 -0.153 0.000 0.893 99 L HN 0.255 nan 8.230 nan 0.000 0.432 100 R N -0.762 119.774 120.500 0.060 0.000 2.092 100 R HA -0.089 4.252 4.340 0.002 0.000 0.231 100 R C 2.286 178.640 176.300 0.090 0.000 1.119 100 R CA 1.231 57.368 56.100 0.061 0.000 0.970 100 R CB -0.272 30.044 30.300 0.026 0.000 0.864 100 R HN 0.351 nan 8.270 nan 0.000 0.440 101 A N 0.536 123.402 122.820 0.076 0.000 1.930 101 A HA -0.166 4.155 4.320 0.002 0.000 0.217 101 A C 1.897 179.575 177.584 0.157 0.000 1.175 101 A CA 0.894 52.969 52.037 0.064 0.000 0.627 101 A CB -0.534 18.468 19.000 0.003 0.000 0.815 101 A HN 0.355 nan 8.150 nan 0.000 0.443 102 F N 2.088 122.067 119.950 0.049 0.000 2.102 102 F HA -0.189 4.340 4.527 0.003 0.000 0.298 102 F C 2.700 178.550 175.800 0.084 0.000 1.105 102 F CA 2.437 60.492 58.000 0.092 0.000 1.239 102 F CB -0.740 38.367 39.000 0.178 0.000 0.991 102 F HN 0.327 nan 8.300 nan 0.000 0.474 103 T N -2.437 112.119 114.554 0.003 0.000 2.915 103 T HA -0.241 4.110 4.350 0.002 0.000 0.269 103 T C 2.224 176.874 174.700 -0.083 0.000 1.071 103 T CA 1.560 63.593 62.100 -0.113 0.000 1.132 103 T CB -1.040 67.846 68.868 0.030 0.000 0.878 103 T HN 0.582 nan 8.240 nan 0.000 0.479 104 H N 1.060 120.084 119.070 -0.076 0.000 2.357 104 H HA 0.026 4.583 4.556 0.002 0.000 0.301 104 H C 2.123 177.403 175.328 -0.080 0.000 1.082 104 H CA 1.642 57.655 56.048 -0.059 0.000 1.342 104 H CB -0.326 29.418 29.762 -0.030 0.000 1.389 104 H HN 0.310 nan 8.280 nan 0.000 0.511 105 V N 1.377 121.319 119.914 0.047 0.000 2.358 105 V HA -0.247 3.874 4.120 0.002 0.000 0.246 105 V C 2.790 178.806 176.094 -0.130 0.000 1.047 105 V CA 1.616 63.915 62.300 -0.000 0.000 1.035 105 V CB -0.454 31.399 31.823 0.051 0.000 0.658 105 V HN 0.368 nan 8.190 nan 0.000 0.452 106 M N 0.452 119.882 119.600 -0.282 0.000 2.319 106 M HA -0.056 4.425 4.480 0.002 0.000 0.265 106 M C 2.084 178.257 176.300 -0.211 0.000 1.068 106 M CA 2.053 57.166 55.300 -0.311 0.000 1.118 106 M CB -1.347 30.905 32.600 -0.580 0.000 1.395 106 M HN 0.682 nan 8.290 nan 0.000 0.435 107 T N -4.091 110.341 114.554 -0.203 0.000 3.010 107 T HA 0.250 4.602 4.350 0.002 0.000 0.257 107 T C 1.682 176.271 174.700 -0.186 0.000 1.020 107 T CA -0.165 61.837 62.100 -0.162 0.000 0.938 107 T CB 0.391 69.185 68.868 -0.123 0.000 1.049 107 T HN 0.305 nan 8.240 nan 0.000 0.522 108 R N 1.113 121.446 120.500 -0.278 0.000 2.446 108 R HA 0.266 4.607 4.340 0.002 0.000 0.254 108 R C 0.614 176.771 176.300 -0.238 0.000 0.918 108 R CA 0.540 56.448 56.100 -0.320 0.000 1.069 108 R CB 1.071 31.012 30.300 -0.600 0.000 1.194 108 R HN 0.559 nan 8.270 nan 0.000 0.534 109 T N -3.060 111.387 114.554 -0.179 0.000 2.883 109 T HA 0.375 4.726 4.350 0.002 0.000 0.284 109 T C -2.315 172.349 174.700 -0.059 0.000 1.041 109 T CA -1.897 60.153 62.100 -0.082 0.000 1.007 109 T CB 2.201 71.058 68.868 -0.019 0.000 1.220 109 T HN -0.324 nan 8.240 nan 0.000 0.552 110 P HA 0.160 nan 4.420 nan 0.000 0.237 110 P C 1.662 178.926 177.300 -0.060 0.000 1.178 110 P CA 0.531 63.605 63.100 -0.043 0.000 0.766 110 P CB -0.422 31.259 31.700 -0.032 0.000 0.876 111 G N 0.617 109.420 108.800 0.004 0.000 2.513 111 G HA2 -0.304 3.658 3.960 0.002 0.000 0.219 111 G HA3 -0.304 3.658 3.960 0.002 0.000 0.219 111 G C 1.754 176.559 174.900 -0.159 0.000 1.160 111 G CA 1.094 46.181 45.100 -0.022 0.000 0.767 111 G HN 0.356 nan 8.290 nan 0.000 0.571 112 G N 0.303 109.037 108.800 -0.110 0.000 2.421 112 G HA2 -0.169 3.792 3.960 0.002 0.000 0.216 112 G HA3 -0.169 3.792 3.960 0.002 0.000 0.216 112 G C 2.004 176.852 174.900 -0.086 0.000 1.171 112 G CA 1.054 46.093 45.100 -0.103 0.000 0.775 112 G HN 0.340 nan 8.290 nan 0.000 0.543 113 R N 0.245 120.690 120.500 -0.093 0.000 2.092 113 R HA 0.147 4.489 4.340 0.002 0.000 0.231 113 R C 2.590 178.827 176.300 -0.104 0.000 1.119 113 R CA 0.558 56.609 56.100 -0.081 0.000 0.970 113 R CB -0.738 29.518 30.300 -0.073 0.000 0.864 113 R HN 0.485 nan 8.270 nan 0.000 0.440 114 I N 0.032 120.501 120.570 -0.168 0.000 2.142 114 I HA -0.302 3.869 4.170 0.002 0.000 0.240 114 I C 1.961 177.944 176.117 -0.223 0.000 1.078 114 I CA 1.361 62.521 61.300 -0.234 0.000 1.343 114 I CB -0.296 37.462 38.000 -0.404 0.000 1.046 114 I HN 0.088 nan 8.210 nan 0.000 0.405 115 L N 0.195 121.269 121.223 -0.250 0.000 2.056 115 L HA -0.169 4.172 4.340 0.002 0.000 0.207 115 L C 2.858 179.761 176.870 0.055 0.000 1.078 115 L CA 1.884 56.675 54.840 -0.081 0.000 0.749 115 L CB -1.105 40.955 42.059 0.001 0.000 0.901 115 L HN 0.446 nan 8.230 nan 0.000 0.433 116 T N -3.098 111.476 114.554 0.032 0.000 2.788 116 T HA -0.250 4.102 4.350 0.002 0.000 0.268 116 T C 1.657 176.354 174.700 -0.005 0.000 1.044 116 T CA 1.361 63.481 62.100 0.034 0.000 1.139 116 T CB -0.257 68.625 68.868 0.024 0.000 0.867 116 T HN 0.368 nan 8.240 nan 0.000 0.454 117 E N 0.454 120.640 120.200 -0.023 0.000 2.031 117 E HA -0.111 4.240 4.350 0.002 0.000 0.193 117 E C 2.202 178.792 176.600 -0.017 0.000 0.994 117 E CA 0.857 57.241 56.400 -0.027 0.000 0.800 117 E CB -0.095 29.581 29.700 -0.040 0.000 0.752 117 E HN 0.312 nan 8.360 nan 0.000 0.447 118 L N 1.020 122.244 121.223 0.001 0.000 2.012 118 L HA -0.203 4.138 4.340 0.002 0.000 0.210 118 L C 2.534 179.403 176.870 -0.001 0.000 1.073 118 L CA 1.459 56.329 54.840 0.049 0.000 0.748 118 L CB -1.005 41.139 42.059 0.141 0.000 0.891 118 L HN 0.331 nan 8.230 nan 0.000 0.431 119 I N -0.458 120.071 120.570 -0.068 0.000 2.226 119 I HA -0.225 3.947 4.170 0.002 0.000 0.245 119 I C 2.608 178.639 176.117 -0.144 0.000 1.100 119 I CA 1.301 62.444 61.300 -0.261 0.000 1.374 119 I CB -0.735 37.122 38.000 -0.239 0.000 1.057 119 I HN 0.280 nan 8.210 nan 0.000 0.413 120 G N 0.565 109.322 108.800 -0.072 0.000 2.459 120 G HA2 -0.277 3.685 3.960 0.002 0.000 0.217 120 G HA3 -0.277 3.685 3.960 0.002 0.000 0.217 120 G C 1.856 176.732 174.900 -0.040 0.000 1.183 120 G CA 0.880 45.952 45.100 -0.048 0.000 0.776 120 G HN 0.496 nan 8.290 nan 0.000 0.552 121 A N 1.077 123.880 122.820 -0.029 0.000 1.972 121 A HA 0.281 4.602 4.320 0.002 0.000 0.219 121 A C 2.771 180.346 177.584 -0.015 0.000 1.169 121 A CA 2.135 54.164 52.037 -0.013 0.000 0.635 121 A CB -0.699 18.302 19.000 0.002 0.000 0.810 121 A HN 0.871 nan 8.150 nan 0.000 0.446 122 A N -0.992 121.807 122.820 -0.035 0.000 2.070 122 A HA -0.158 4.163 4.320 0.002 0.000 0.220 122 A C 1.931 179.490 177.584 -0.041 0.000 1.159 122 A CA 1.534 53.547 52.037 -0.039 0.000 0.656 122 A CB -0.389 18.550 19.000 -0.101 0.000 0.800 122 A HN 0.486 nan 8.150 nan 0.000 0.453 123 Q N -0.290 119.481 119.800 -0.048 0.000 2.291 123 Q HA -0.100 4.241 4.340 0.002 0.000 0.206 123 Q C 1.327 177.316 176.000 -0.017 0.000 0.976 123 Q CA 1.791 57.573 55.803 -0.036 0.000 0.875 123 Q CB -0.642 28.076 28.738 -0.034 0.000 0.927 123 Q HN 0.845 nan 8.270 nan 0.000 0.450 124 T N -3.525 111.023 114.554 -0.010 0.000 3.337 124 T HA 0.205 4.557 4.350 0.002 0.000 0.299 124 T C -0.424 174.281 174.700 0.008 0.000 0.998 124 T CA -0.480 61.620 62.100 -0.000 0.000 0.948 124 T CB 0.374 69.242 68.868 0.001 0.000 1.170 124 T HN -0.120 nan 8.240 nan 0.000 0.508 125 D N 0.784 121.191 120.400 0.011 0.000 2.328 125 D HA 0.573 5.215 4.640 0.002 0.000 0.243 125 D C 1.167 177.484 176.300 0.028 0.000 1.324 125 D CA -0.228 53.786 54.000 0.024 0.000 0.966 125 D CB 1.254 42.072 40.800 0.031 0.000 1.324 125 D HN 0.122 nan 8.370 nan 0.000 0.549 126 A N 3.193 126.029 122.820 0.027 0.000 1.917 126 A HA -0.217 4.105 4.320 0.002 0.000 0.219 126 A C 1.653 179.264 177.584 0.045 0.000 1.182 126 A CA 1.593 53.648 52.037 0.030 0.000 0.633 126 A CB -0.133 18.882 19.000 0.026 0.000 0.819 126 A HN 0.553 nan 8.150 nan 0.000 0.448 127 D N -0.627 119.804 120.400 0.053 0.000 2.144 127 D HA -0.122 4.520 4.640 0.002 0.000 0.199 127 D C 1.841 178.192 176.300 0.086 0.000 0.984 127 D CA 1.380 55.421 54.000 0.068 0.000 0.834 127 D CB -0.332 40.512 40.800 0.073 0.000 0.955 127 D HN 0.389 nan 8.370 nan 0.000 0.465 128 L N 1.006 122.280 121.223 0.085 0.000 2.093 128 L HA -0.010 4.332 4.340 0.002 0.000 0.208 128 L C 2.150 179.094 176.870 0.125 0.000 1.085 128 L CA 1.392 56.296 54.840 0.106 0.000 0.755 128 L CB -0.610 41.501 42.059 0.087 0.000 0.904 128 L HN -0.074 nan 8.230 nan 0.000 0.435 129 A N -1.478 121.391 122.820 0.081 0.000 1.902 129 A HA -0.189 4.132 4.320 0.002 0.000 0.217 129 A C 2.263 179.915 177.584 0.114 0.000 1.181 129 A CA 2.255 54.332 52.037 0.068 0.000 0.623 129 A CB -1.182 17.828 19.000 0.018 0.000 0.818 129 A HN 0.483 nan 8.150 nan 0.000 0.443 130 T N 0.292 114.902 114.554 0.093 0.000 2.708 130 T HA -0.024 4.327 4.350 0.002 0.000 0.266 130 T C 2.227 176.994 174.700 0.113 0.000 1.037 130 T CA 1.622 63.774 62.100 0.088 0.000 1.146 130 T CB -0.458 68.449 68.868 0.065 0.000 0.865 130 T HN 0.595 nan 8.240 nan 0.000 0.435 131 A N 0.400 123.297 122.820 0.129 0.000 1.933 131 A HA -0.104 4.217 4.320 0.002 0.000 0.218 131 A C 2.083 179.764 177.584 0.161 0.000 1.175 131 A CA 1.496 53.615 52.037 0.137 0.000 0.628 131 A CB -1.034 18.056 19.000 0.149 0.000 0.814 131 A HN 0.582 nan 8.150 nan 0.000 0.444 132 Y N 0.634 120.980 120.300 0.076 0.000 2.165 132 Y HA -0.224 4.328 4.550 0.003 0.000 0.286 132 Y C 2.537 178.508 175.900 0.118 0.000 1.155 132 Y CA 2.166 60.324 58.100 0.096 0.000 1.164 132 Y CB -0.172 38.324 38.460 0.061 0.000 0.978 132 Y HN 0.269 nan 8.280 nan 0.000 0.513 133 R N -0.517 120.163 120.500 0.300 0.000 2.073 133 R HA -0.122 4.219 4.340 0.002 0.000 0.229 133 R C 2.252 178.586 176.300 0.057 0.000 1.120 133 R CA 1.616 57.827 56.100 0.186 0.000 0.967 133 R CB -0.372 30.010 30.300 0.135 0.000 0.862 133 R HN 0.460 nan 8.270 nan 0.000 0.436 134 Q N 0.337 120.162 119.800 0.042 0.000 2.172 134 Q HA -0.011 4.331 4.340 0.002 0.000 0.200 134 Q C 1.847 177.800 176.000 -0.078 0.000 0.964 134 Q CA 0.952 56.744 55.803 -0.018 0.000 0.855 134 Q CB 0.226 28.967 28.738 0.006 0.000 0.918 134 Q HN 0.330 nan 8.270 nan 0.000 0.444 135 L N -1.798 119.399 121.223 -0.044 0.000 2.554 135 L HA 0.108 4.450 4.340 0.002 0.000 0.225 135 L C 1.152 177.930 176.870 -0.154 0.000 1.104 135 L CA 0.272 55.057 54.840 -0.091 0.000 0.866 135 L CB 0.257 42.347 42.059 0.053 0.000 1.047 135 L HN 0.194 nan 8.230 nan 0.000 0.468 136 Y N -0.618 119.539 120.300 -0.239 0.000 3.324 136 Y HA -0.082 4.469 4.550 0.002 0.000 0.187 136 Y C 2.541 178.410 175.900 -0.051 0.000 0.920 136 Y CA 0.653 58.667 58.100 -0.143 0.000 1.710 136 Y CB -0.242 38.086 38.460 -0.220 0.000 1.461 136 Y HN 0.005 nan 8.280 nan 0.000 0.360 137 S N 1.442 117.162 115.700 0.033 0.000 2.359 137 S HA -0.194 4.277 4.470 0.002 0.000 0.224 137 S C 2.086 176.664 174.600 -0.036 0.000 1.035 137 S CA 1.389 59.629 58.200 0.067 0.000 1.018 137 S CB -1.147 62.261 63.200 0.346 0.000 0.876 137 S HN 0.575 nan 8.310 nan 0.000 0.448 138 A N 1.851 124.650 122.820 -0.034 0.000 1.892 138 A HA -0.197 4.124 4.320 0.002 0.000 0.218 138 A C 2.384 179.904 177.584 -0.106 0.000 1.188 138 A CA 1.863 53.864 52.037 -0.059 0.000 0.631 138 A CB -1.009 17.959 19.000 -0.054 0.000 0.822 138 A HN 0.704 nan 8.150 nan 0.000 0.447 139 Q N -1.129 118.574 119.800 -0.162 0.000 2.050 139 Q HA -0.154 4.187 4.340 0.002 0.000 0.202 139 Q C 2.397 178.352 176.000 -0.075 0.000 0.980 139 Q CA 1.244 56.965 55.803 -0.138 0.000 0.840 139 Q CB -0.196 28.372 28.738 -0.284 0.000 0.898 139 Q HN 0.433 nan 8.270 nan 0.000 0.424 140 R N 0.854 121.278 120.500 -0.125 0.000 2.083 140 R HA -0.091 4.251 4.340 0.002 0.000 0.237 140 R C 2.122 178.292 176.300 -0.217 0.000 1.137 140 R CA 1.397 57.388 56.100 -0.181 0.000 0.951 140 R CB -0.576 29.534 30.300 -0.317 0.000 0.851 140 R HN 0.316 nan 8.270 nan 0.000 0.434 141 R N 0.239 120.630 120.500 -0.181 0.000 2.081 141 R HA -0.043 4.298 4.340 0.002 0.000 0.235 141 R C 2.290 178.468 176.300 -0.205 0.000 1.131 141 R CA 1.436 57.425 56.100 -0.186 0.000 0.960 141 R CB -0.450 29.795 30.300 -0.091 0.000 0.856 141 R HN 0.221 nan 8.270 nan 0.000 0.436 142 A N 1.272 123.997 122.820 -0.159 0.000 1.933 142 A HA -0.119 4.203 4.320 0.002 0.000 0.218 142 A C 2.183 179.637 177.584 -0.216 0.000 1.175 142 A CA 1.132 53.076 52.037 -0.155 0.000 0.628 142 A CB -0.474 18.461 19.000 -0.108 0.000 0.814 142 A HN 0.173 nan 8.150 nan 0.000 0.444 143 L N -1.021 120.075 121.223 -0.212 0.000 2.093 143 L HA -0.167 4.175 4.340 0.002 0.000 0.208 143 L C 3.084 179.563 176.870 -0.652 0.000 1.085 143 L CA 1.018 55.703 54.840 -0.258 0.000 0.755 143 L CB -0.548 41.483 42.059 -0.047 0.000 0.904 143 L HN 0.446 nan 8.230 nan 0.000 0.435 144 A N 0.060 122.461 122.820 -0.698 0.000 1.872 144 A HA -0.097 4.225 4.320 0.002 0.000 0.214 144 A C 2.546 179.729 177.584 -0.668 0.000 1.187 144 A CA 1.492 52.892 52.037 -1.060 0.000 0.614 144 A CB -0.704 17.693 19.000 -1.004 0.000 0.826 144 A HN 0.362 nan 8.150 nan 0.000 0.442 145 A N -0.225 122.349 122.820 -0.410 0.000 1.940 145 A HA -0.224 4.098 4.320 0.002 0.000 0.219 145 A C 2.028 179.418 177.584 -0.322 0.000 1.176 145 A CA 1.931 53.808 52.037 -0.266 0.000 0.631 145 A CB -0.596 18.297 19.000 -0.177 0.000 0.814 145 A HN 0.696 nan 8.150 nan 0.000 0.446 146 E N -0.571 119.389 120.200 -0.400 0.000 2.038 146 E HA -0.294 4.057 4.350 0.002 0.000 0.195 146 E C 2.257 178.402 176.600 -0.758 0.000 1.000 146 E CA 1.593 57.702 56.400 -0.485 0.000 0.803 146 E CB -0.125 29.335 29.700 -0.400 0.000 0.750 146 E HN 0.419 nan 8.360 nan 0.000 0.448 147 R N 0.154 120.230 120.500 -0.707 0.000 2.120 147 R HA -0.112 4.229 4.340 0.002 0.000 0.234 147 R C 2.154 178.257 176.300 -0.329 0.000 1.123 147 R CA 0.989 56.755 56.100 -0.558 0.000 0.975 147 R CB -0.531 29.403 30.300 -0.609 0.000 0.866 147 R HN 0.219 nan 8.270 nan 0.000 0.446 148 L N 0.432 121.479 121.223 -0.294 0.000 2.056 148 L HA 0.009 4.350 4.340 0.002 0.000 0.207 148 L C 2.220 179.035 176.870 -0.092 0.000 1.078 148 L CA 1.697 56.462 54.840 -0.124 0.000 0.749 148 L CB -0.719 41.294 42.059 -0.078 0.000 0.901 148 L HN 0.157 nan 8.230 nan 0.000 0.433 149 R N -1.306 119.106 120.500 -0.146 0.000 2.081 149 R HA -0.153 4.188 4.340 0.002 0.000 0.235 149 R C 2.175 178.514 176.300 0.065 0.000 1.131 149 R CA 1.471 57.541 56.100 -0.050 0.000 0.960 149 R CB -0.609 29.657 30.300 -0.057 0.000 0.856 149 R HN 0.560 nan 8.270 nan 0.000 0.436 150 H N -0.261 118.782 119.070 -0.044 0.000 2.421 150 H HA -0.035 4.523 4.556 0.002 0.000 0.298 150 H C 2.124 177.443 175.328 -0.015 0.000 1.087 150 H CA 0.560 56.591 56.048 -0.028 0.000 1.330 150 H CB 0.078 29.822 29.762 -0.029 0.000 1.388 150 H HN 0.320 nan 8.280 nan 0.000 0.526 151 A N 1.251 124.132 122.820 0.101 0.000 1.897 151 A HA -0.131 4.190 4.320 0.002 0.000 0.215 151 A C 2.239 179.849 177.584 0.043 0.000 1.181 151 A CA 1.059 53.133 52.037 0.061 0.000 0.620 151 A CB -0.404 18.622 19.000 0.043 0.000 0.821 151 A HN 0.277 nan 8.150 nan 0.000 0.443 152 R N -0.062 120.459 120.500 0.035 0.000 2.193 152 R HA -0.135 4.207 4.340 0.002 0.000 0.229 152 R C 1.762 178.079 176.300 0.027 0.000 1.110 152 R CA 1.607 57.722 56.100 0.024 0.000 0.988 152 R CB -0.165 30.143 30.300 0.014 0.000 0.871 152 R HN 0.693 nan 8.270 nan 0.000 0.458 153 E N -0.148 120.076 120.200 0.040 0.000 2.076 153 E HA -0.081 4.271 4.350 0.002 0.000 0.190 153 E C 1.187 177.798 176.600 0.018 0.000 0.979 153 E CA 0.470 56.887 56.400 0.029 0.000 0.807 153 E CB 0.169 29.889 29.700 0.033 0.000 0.761 153 E HN 0.214 nan 8.360 nan 0.000 0.454 154 L N 0.400 121.637 121.223 0.024 0.000 2.675 154 L HA 0.073 4.415 4.340 0.002 0.000 0.239 154 L C 1.209 178.088 176.870 0.014 0.000 1.151 154 L CA 1.054 55.904 54.840 0.016 0.000 0.905 154 L CB -1.163 40.908 42.059 0.020 0.000 1.057 154 L HN 0.306 nan 8.230 nan 0.000 0.435 155 G N 0.095 108.904 108.800 0.015 0.000 2.168 155 G HA2 -0.366 3.595 3.960 0.002 0.000 0.257 155 G HA3 -0.366 3.595 3.960 0.002 0.000 0.257 155 G C 1.017 175.925 174.900 0.013 0.000 0.997 155 G CA 0.697 45.804 45.100 0.012 0.000 0.708 155 G HN 0.455 nan 8.290 nan 0.000 0.520 156 Q N -1.073 118.738 119.800 0.017 0.000 2.389 156 Q HA 0.357 4.699 4.340 0.002 0.000 0.204 156 Q C 1.003 177.012 176.000 0.015 0.000 0.944 156 Q CA 0.607 56.420 55.803 0.017 0.000 0.908 156 Q CB 0.367 29.119 28.738 0.024 0.000 1.002 156 Q HN 0.705 nan 8.270 nan 0.000 0.493 157 I N 0.779 121.358 120.570 0.015 0.000 2.582 157 I HA 0.271 4.443 4.170 0.002 0.000 0.292 157 I C -0.372 175.751 176.117 0.010 0.000 1.066 157 I CA -0.940 60.368 61.300 0.012 0.000 1.053 157 I CB 1.983 39.991 38.000 0.014 0.000 1.241 157 I HN -0.053 nan 8.210 nan 0.000 0.421 158 R N 6.217 126.721 120.500 0.007 0.000 2.619 158 R HA -0.013 4.329 4.340 0.002 0.000 0.268 158 R C -1.333 174.970 176.300 0.006 0.000 0.990 158 R CA -0.687 55.417 56.100 0.006 0.000 1.092 158 R CB 0.308 30.611 30.300 0.005 0.000 0.935 158 R HN 0.423 nan 8.270 nan 0.000 0.415 159 P HA -0.184 nan 4.420 nan 0.000 0.218 159 P C 0.214 177.516 177.300 0.004 0.000 1.148 159 P CA 1.450 64.553 63.100 0.005 0.000 0.822 159 P CB 0.131 31.834 31.700 0.004 0.000 0.784 160 D N -0.546 119.856 120.400 0.003 0.000 2.328 160 D HA 0.032 4.674 4.640 0.002 0.000 0.221 160 D C 0.415 176.717 176.300 0.003 0.000 1.072 160 D CA -0.221 53.781 54.000 0.003 0.000 0.850 160 D CB -0.410 40.391 40.800 0.003 0.000 0.922 160 D HN 0.016 nan 8.370 nan 0.000 0.516 161 V N 1.550 121.466 119.914 0.004 0.000 2.530 161 V HA 0.051 4.172 4.120 0.002 0.000 0.282 161 V C 0.289 176.386 176.094 0.004 0.000 1.048 161 V CA -0.610 61.693 62.300 0.005 0.000 0.997 161 V CB 1.381 33.208 31.823 0.007 0.000 0.987 161 V HN 0.058 nan 8.190 nan 0.000 0.477 162 D N 3.932 124.335 120.400 0.006 0.000 2.352 162 D HA 0.102 4.743 4.640 0.002 0.000 0.245 162 D C 1.080 177.385 176.300 0.008 0.000 1.224 162 D CA -0.232 53.771 54.000 0.004 0.000 0.879 162 D CB 1.729 42.533 40.800 0.006 0.000 1.057 162 D HN 0.384 nan 8.370 nan 0.000 0.491 163 V N 2.476 122.390 119.914 0.001 0.000 2.594 163 V HA -0.185 3.937 4.120 0.002 0.000 0.253 163 V C 1.816 177.919 176.094 0.015 0.000 1.069 163 V CA 1.058 63.360 62.300 0.003 0.000 1.082 163 V CB -0.439 31.367 31.823 -0.027 0.000 0.680 163 V HN 0.399 nan 8.190 nan 0.000 0.469 164 Q N 0.439 120.243 119.800 0.006 0.000 2.224 164 Q HA -0.009 4.333 4.340 0.002 0.000 0.203 164 Q C 2.416 178.442 176.000 0.043 0.000 0.970 164 Q CA 1.689 57.501 55.803 0.015 0.000 0.865 164 Q CB -0.380 28.359 28.738 0.002 0.000 0.922 164 Q HN 0.685 nan 8.270 nan 0.000 0.445 165 V N 0.997 120.934 119.914 0.038 0.000 2.427 165 V HA -0.218 3.904 4.120 0.002 0.000 0.248 165 V C 2.365 178.498 176.094 0.065 0.000 1.051 165 V CA 1.151 63.477 62.300 0.044 0.000 1.048 165 V CB -0.573 31.267 31.823 0.028 0.000 0.666 165 V HN 0.276 nan 8.190 nan 0.000 0.456 166 L N -0.385 120.880 121.223 0.070 0.000 2.083 166 L HA -0.153 4.189 4.340 0.002 0.000 0.209 166 L C 2.486 179.464 176.870 0.180 0.000 1.083 166 L CA 1.034 55.928 54.840 0.090 0.000 0.752 166 L CB -0.745 41.365 42.059 0.086 0.000 0.899 166 L HN 0.216 nan 8.230 nan 0.000 0.433 167 V N -0.144 119.917 119.914 0.245 0.000 2.343 167 V HA -0.294 3.827 4.120 0.002 0.000 0.247 167 V C 2.078 178.398 176.094 0.377 0.000 1.051 167 V CA 1.917 64.478 62.300 0.435 0.000 1.036 167 V CB -0.489 31.460 31.823 0.210 0.000 0.654 167 V HN 0.476 nan 8.190 nan 0.000 0.451 168 D N -0.564 119.963 120.400 0.212 0.000 2.183 168 D HA -0.136 4.506 4.640 0.002 0.000 0.203 168 D C 2.129 178.512 176.300 0.139 0.000 0.969 168 D CA 0.922 55.029 54.000 0.178 0.000 0.842 168 D CB -0.056 40.810 40.800 0.111 0.000 0.957 168 D HN 0.535 nan 8.370 nan 0.000 0.484 169 Q N -0.382 119.472 119.800 0.089 0.000 2.444 169 Q HA 0.024 4.365 4.340 0.002 0.000 0.206 169 Q C 0.986 176.959 176.000 -0.045 0.000 0.948 169 Q CA 0.146 55.966 55.803 0.028 0.000 0.946 169 Q CB 0.637 29.381 28.738 0.009 0.000 1.027 169 Q HN 0.130 nan 8.270 nan 0.000 0.513 170 L N -1.662 119.517 121.223 -0.072 0.000 3.260 170 L HA 0.123 4.464 4.340 0.002 0.000 0.171 170 L C 1.700 178.369 176.870 -0.334 0.000 1.315 170 L CA 0.828 55.446 54.840 -0.371 0.000 0.886 170 L CB -1.162 40.442 42.059 -0.758 0.000 1.431 170 L HN 0.260 nan 8.230 nan 0.000 0.583 171 W N 0.508 121.805 121.300 -0.004 0.000 2.363 171 W HA -0.061 4.600 4.660 0.002 0.000 0.296 171 W C 2.076 178.761 176.519 0.276 0.000 1.212 171 W CA 1.196 58.528 57.345 -0.021 0.000 1.260 171 W CB -1.119 28.244 29.460 -0.162 0.000 1.131 171 W HN 0.412 nan 8.180 nan 0.000 0.530 172 G N 0.770 109.854 108.800 0.475 0.000 2.440 172 G HA2 -0.200 3.761 3.960 0.002 0.000 0.218 172 G HA3 -0.200 3.761 3.960 0.002 0.000 0.218 172 G C 1.779 176.919 174.900 0.401 0.000 1.154 172 G CA 1.778 47.148 45.100 0.451 0.000 0.767 172 G HN 0.247 nan 8.290 nan 0.000 0.552 173 A N 0.079 123.066 122.820 0.279 0.000 1.902 173 A HA 0.061 4.383 4.320 0.002 0.000 0.217 173 A C 2.616 180.490 177.584 0.484 0.000 1.181 173 A CA 1.915 54.145 52.037 0.321 0.000 0.623 173 A CB -0.592 18.526 19.000 0.197 0.000 0.818 173 A HN 0.279 nan 8.150 nan 0.000 0.443 174 V N -1.591 118.565 119.914 0.404 0.000 2.307 174 V HA -0.271 3.851 4.120 0.002 0.000 0.245 174 V C 2.346 178.658 176.094 0.363 0.000 1.045 174 V CA 1.918 64.494 62.300 0.460 0.000 1.024 174 V CB -1.149 30.909 31.823 0.392 0.000 0.651 174 V HN 0.621 nan 8.190 nan 0.000 0.449 175 Y N -0.059 120.486 120.300 0.409 0.000 2.165 175 Y HA -0.267 4.284 4.550 0.002 0.000 0.286 175 Y C 2.688 178.732 175.900 0.240 0.000 1.155 175 Y CA 2.063 60.358 58.100 0.325 0.000 1.164 175 Y CB -0.736 37.924 38.460 0.334 0.000 0.978 175 Y HN 0.359 nan 8.280 nan 0.000 0.513 176 H N 0.503 119.772 119.070 0.332 0.000 2.319 176 H HA -0.149 4.408 4.556 0.002 0.000 0.299 176 H C 2.171 177.571 175.328 0.120 0.000 1.092 176 H CA 1.737 57.903 56.048 0.197 0.000 1.302 176 H CB 0.103 29.969 29.762 0.173 0.000 1.373 176 H HN 0.267 nan 8.280 nan 0.000 0.497 177 R N -0.288 120.237 120.500 0.042 0.000 2.152 177 R HA -0.103 4.238 4.340 0.002 0.000 0.232 177 R C 2.358 178.593 176.300 -0.109 0.000 1.117 177 R CA 0.636 56.653 56.100 -0.139 0.000 0.981 177 R CB 0.024 30.187 30.300 -0.229 0.000 0.870 177 R HN 0.226 nan 8.270 nan 0.000 0.451 178 L N 0.332 121.553 121.223 -0.004 0.000 2.044 178 L HA -0.108 4.234 4.340 0.002 0.000 0.205 178 L C 2.124 178.987 176.870 -0.010 0.000 1.075 178 L CA 1.474 56.313 54.840 -0.001 0.000 0.747 178 L CB -0.628 41.462 42.059 0.051 0.000 0.903 178 L HN 0.138 nan 8.230 nan 0.000 0.435 179 L N -0.702 120.532 121.223 0.018 0.000 2.093 179 L HA -0.051 4.291 4.340 0.002 0.000 0.208 179 L C 0.831 177.657 176.870 -0.075 0.000 1.085 179 L CA 1.305 56.143 54.840 -0.003 0.000 0.755 179 L CB -0.439 41.645 42.059 0.043 0.000 0.904 179 L HN 0.158 nan 8.230 nan 0.000 0.435 180 I N 1.577 122.045 120.570 -0.171 0.000 2.698 180 I HA 0.146 4.317 4.170 0.002 0.000 0.276 180 I C -2.018 173.976 176.117 -0.205 0.000 1.166 180 I CA -1.186 59.996 61.300 -0.196 0.000 1.101 180 I CB 1.675 39.505 38.000 -0.284 0.000 1.305 180 I HN -0.111 nan 8.210 nan 0.000 0.526 181 P HA 0.045 nan 4.420 nan 0.000 0.232 181 P C -0.027 177.206 177.300 -0.112 0.000 1.738 181 P CA 0.204 63.228 63.100 -0.125 0.000 0.948 181 P CB 0.283 31.927 31.700 -0.094 0.000 1.943 182 D N 0.026 120.354 120.400 -0.120 0.000 2.234 182 D HA -0.001 4.641 4.640 0.002 0.000 0.205 182 D C 0.536 176.779 176.300 -0.095 0.000 0.962 182 D CA 1.159 55.107 54.000 -0.087 0.000 0.855 182 D CB 0.676 41.436 40.800 -0.066 0.000 0.951 182 D HN 0.353 nan 8.370 nan 0.000 0.500 183 E N 0.471 120.589 120.200 -0.137 0.000 2.343 183 E HA 0.342 4.693 4.350 0.002 0.000 0.270 183 E C -2.400 174.071 176.600 -0.216 0.000 0.895 183 E CA -1.867 54.434 56.400 -0.165 0.000 0.767 183 E CB 2.568 32.151 29.700 -0.195 0.000 1.248 183 E HN -0.037 nan 8.360 nan 0.000 0.440 184 P HA 0.198 nan 4.420 nan 0.000 0.278 184 P C -0.263 176.886 177.300 -0.252 0.000 1.238 184 P CA -0.473 62.522 63.100 -0.176 0.000 0.794 184 P CB 0.923 32.562 31.700 -0.101 0.000 0.955 185 V N 4.277 124.093 119.914 -0.163 0.000 2.322 185 V HA 0.145 4.266 4.120 0.002 0.000 0.258 185 V C 0.356 176.491 176.094 0.069 0.000 1.074 185 V CA 0.085 62.360 62.300 -0.043 0.000 0.909 185 V CB -0.232 31.608 31.823 0.029 0.000 1.090 185 V HN 0.691 nan 8.190 nan 0.000 0.486 186 D N 1.713 122.194 120.400 0.135 0.000 2.497 186 D HA 0.234 4.875 4.640 0.002 0.000 0.243 186 D C 0.730 177.119 176.300 0.149 0.000 1.039 186 D CA -0.843 53.221 54.000 0.106 0.000 1.052 186 D CB 1.056 41.891 40.800 0.058 0.000 1.344 186 D HN 0.135 nan 8.370 nan 0.000 0.553 187 D N -0.223 120.228 120.400 0.085 0.000 2.149 187 D HA -0.140 4.501 4.640 0.002 0.000 0.198 187 D C 1.898 178.233 176.300 0.060 0.000 0.990 187 D CA 1.913 55.950 54.000 0.061 0.000 0.839 187 D CB -0.270 40.553 40.800 0.037 0.000 0.948 187 D HN 0.463 nan 8.370 nan 0.000 0.460 188 A N -0.320 122.547 122.820 0.078 0.000 1.933 188 A HA -0.148 4.174 4.320 0.002 0.000 0.218 188 A C 2.153 179.806 177.584 0.115 0.000 1.175 188 A CA 1.307 53.389 52.037 0.075 0.000 0.628 188 A CB -1.071 17.972 19.000 0.072 0.000 0.814 188 A HN 0.389 nan 8.150 nan 0.000 0.444 189 F N 0.998 120.944 119.950 -0.007 0.000 2.075 189 F HA -0.149 4.380 4.527 0.002 0.000 0.297 189 F C 2.239 178.029 175.800 -0.016 0.000 1.113 189 F CA 1.931 59.926 58.000 -0.007 0.000 1.218 189 F CB -0.748 38.251 39.000 -0.002 0.000 0.984 189 F HN 0.018 nan 8.300 nan 0.000 0.472 190 V N 0.213 120.008 119.914 -0.199 0.000 2.332 190 V HA -0.351 3.770 4.120 0.002 0.000 0.248 190 V C 2.357 178.310 176.094 -0.235 0.000 1.055 190 V CA 2.487 64.598 62.300 -0.316 0.000 1.038 190 V CB -1.367 30.383 31.823 -0.121 0.000 0.651 190 V HN 0.467 nan 8.190 nan 0.000 0.450 191 T N 0.305 114.788 114.554 -0.118 0.000 2.777 191 T HA -0.112 4.239 4.350 0.002 0.000 0.266 191 T C 2.053 176.695 174.700 -0.096 0.000 1.040 191 T CA 1.513 63.561 62.100 -0.087 0.000 1.141 191 T CB -0.414 68.431 68.868 -0.037 0.000 0.868 191 T HN 0.575 nan 8.240 nan 0.000 0.444 192 A N 1.221 123.989 122.820 -0.085 0.000 1.969 192 A HA 0.019 4.341 4.320 0.002 0.000 0.218 192 A C 2.178 179.692 177.584 -0.118 0.000 1.169 192 A CA 0.951 52.949 52.037 -0.064 0.000 0.635 192 A CB -0.736 18.262 19.000 -0.002 0.000 0.810 192 A HN 0.316 nan 8.150 nan 0.000 0.445 193 L N -0.313 120.770 121.223 -0.233 0.000 1.990 193 L HA -0.166 4.175 4.340 0.002 0.000 0.213 193 L C 2.631 179.381 176.870 -0.200 0.000 1.072 193 L CA 1.762 56.434 54.840 -0.279 0.000 0.755 193 L CB -0.860 40.907 42.059 -0.486 0.000 0.889 193 L HN 0.227 nan 8.230 nan 0.000 0.432 194 V N -0.845 118.953 119.914 -0.192 0.000 2.307 194 V HA -0.260 3.861 4.120 0.002 0.000 0.245 194 V C 2.617 178.659 176.094 -0.086 0.000 1.045 194 V CA 1.949 64.164 62.300 -0.141 0.000 1.024 194 V CB -1.077 30.671 31.823 -0.126 0.000 0.651 194 V HN 0.703 nan 8.190 nan 0.000 0.449 195 T N -1.309 113.202 114.554 -0.072 0.000 2.746 195 T HA -0.215 4.136 4.350 0.002 0.000 0.267 195 T C 1.770 176.448 174.700 -0.037 0.000 1.039 195 T CA 1.696 63.769 62.100 -0.044 0.000 1.142 195 T CB -0.551 68.296 68.868 -0.034 0.000 0.866 195 T HN 0.379 nan 8.240 nan 0.000 0.444 196 N N 1.424 120.099 118.700 -0.043 0.000 2.069 196 N HA -0.016 4.725 4.740 0.002 0.000 0.191 196 N C 1.721 177.214 175.510 -0.029 0.000 1.031 196 N CA 0.926 53.958 53.050 -0.029 0.000 0.852 196 N CB -0.693 37.777 38.487 -0.028 0.000 1.018 196 N HN 0.244 nan 8.380 nan 0.000 0.423 197 L N 1.004 122.201 121.223 -0.043 0.000 2.044 197 L HA 0.059 4.400 4.340 0.002 0.000 0.205 197 L C 2.136 178.991 176.870 -0.025 0.000 1.075 197 L CA 1.120 55.939 54.840 -0.036 0.000 0.747 197 L CB -0.715 41.312 42.059 -0.053 0.000 0.903 197 L HN 0.127 nan 8.230 nan 0.000 0.435 198 L N -0.965 120.241 121.223 -0.027 0.000 2.056 198 L HA -0.164 4.178 4.340 0.002 0.000 0.207 198 L C 1.699 178.562 176.870 -0.011 0.000 1.078 198 L CA 1.192 56.022 54.840 -0.016 0.000 0.749 198 L CB -0.540 41.510 42.059 -0.016 0.000 0.901 198 L HN 0.271 nan 8.230 nan 0.000 0.433 199 D N -0.478 119.915 120.400 -0.013 0.000 2.354 199 D HA 0.169 4.811 4.640 0.002 0.000 0.209 199 D C 1.027 177.323 176.300 -0.006 0.000 1.015 199 D CA 0.898 54.894 54.000 -0.008 0.000 0.867 199 D CB 0.485 41.280 40.800 -0.008 0.000 0.933 199 D HN 0.290 nan 8.370 nan 0.000 0.520 200 G N 0.800 109.595 108.800 -0.008 0.000 2.755 200 G HA2 -0.206 3.755 3.960 0.002 0.000 0.686 200 G HA3 -0.206 3.755 3.960 0.002 0.000 0.686 200 G C 0.590 175.488 174.900 -0.004 0.000 1.427 200 G CA -0.209 44.888 45.100 -0.005 0.000 0.873 200 G HN 0.416 nan 8.290 nan 0.000 0.580 201 V N -2.539 117.374 119.914 -0.001 0.000 3.621 201 V HA 0.466 4.588 4.120 0.002 0.000 0.285 201 V C 1.220 177.315 176.094 0.003 0.000 1.346 201 V CA 0.773 63.074 62.300 0.001 0.000 1.104 201 V CB -0.550 31.275 31.823 0.004 0.000 0.913 201 V HN 1.065 nan 8.190 nan 0.000 0.432 202 C N 1.491 120.792 119.300 0.002 0.000 2.365 202 C HA 0.724 5.185 4.460 0.002 0.000 0.349 202 C C -0.801 174.190 174.990 0.002 0.000 1.191 202 C CA -0.745 58.275 59.018 0.003 0.000 2.114 202 C CB 0.641 28.382 27.740 0.003 0.000 2.367 202 C HN 0.545 nan 8.230 nan 0.000 0.530 203 P HA 0.000 nan 4.420 nan 0.000 0.216 203 P CA 0.000 63.101 63.100 0.002 0.000 0.800 203 P CB 0.000 31.701 31.700 0.003 0.000 0.726