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 3hjt_1_A DATA FIRST_RESID 31 DATA SEQUENCE QGMSVVTSFY PMYAMTKEVS GDLNDVRMIQ SGAGIHSFEP SVNDVAAIYD DATA SEQUENCE ADLFVYHSHT LEAWARDLDP XXXKSKVNVF EASKPLTLDR VKGXXXXXXX DATA SEQUENCE XXXXXXTLYD PHTWTDPVLA GEEAVNIAKE LGHLDPKHKD SYTKKAKAFK DATA SEQUENCE KEAEQLTEEY TQKFKKVRSK TFVTQHTAFS YLAKRFGLKQ LGISGISPEQ DATA SEQUENCE EPSPRQLKEI QDFVKEYNVK TIFAEDNVNP KIAHAIAKST GAKVKTLSPL DATA SEQUENCE EAAPSGNKTY LENLRANLEV LYQQLK 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 31 Q HA 0.000 nan 4.340 nan 0.000 0.214 31 Q C 0.000 176.008 176.000 0.014 0.000 1.003 31 Q CA 0.000 55.815 55.803 0.019 0.000 1.022 31 Q CB 0.000 28.748 28.738 0.016 0.000 1.108 32 G N 2.589 111.398 108.800 0.015 0.000 2.712 32 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.686 32 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.686 32 G C -0.306 174.609 174.900 0.024 0.000 1.181 32 G CA -0.381 44.722 45.100 0.006 0.000 0.762 32 G HN 0.744 nan 8.290 nan 0.000 0.641 33 M N 0.576 120.194 119.600 0.030 0.000 2.238 33 M HA 0.631 5.111 4.480 -0.000 0.000 0.347 33 M C 0.491 176.813 176.300 0.037 0.000 1.173 33 M CA -0.118 55.204 55.300 0.037 0.000 1.147 33 M CB 0.829 33.452 32.600 0.038 0.000 1.547 33 M HN 0.445 nan 8.290 nan 0.000 0.455 34 S N 2.514 118.242 115.700 0.047 0.000 2.505 34 S HA 0.473 4.943 4.470 -0.000 0.000 0.276 34 S C -0.124 174.516 174.600 0.067 0.000 1.274 34 S CA -0.837 57.398 58.200 0.057 0.000 1.053 34 S CB 0.706 63.944 63.200 0.063 0.000 0.919 34 S HN 0.528 nan 8.310 nan 0.000 0.490 35 V N 3.982 123.938 119.914 0.070 0.000 2.715 35 V HA 0.651 4.771 4.120 -0.000 0.000 0.310 35 V C -0.282 175.894 176.094 0.136 0.000 1.054 35 V CA -0.655 61.695 62.300 0.083 0.000 0.928 35 V CB 1.967 33.807 31.823 0.028 0.000 1.007 35 V HN 0.626 nan 8.190 nan 0.000 0.437 36 V N 2.471 122.510 119.914 0.208 0.000 2.760 36 V HA 0.727 4.847 4.120 -0.000 0.000 0.309 36 V C -0.115 176.223 176.094 0.408 0.000 1.077 36 V CA -0.368 62.103 62.300 0.285 0.000 0.910 36 V CB 2.492 34.477 31.823 0.271 0.000 1.008 36 V HN 1.078 nan 8.190 nan 0.000 0.424 37 T N -0.428 114.348 114.554 0.370 0.000 2.916 37 T HA 0.484 4.834 4.350 -0.000 0.000 0.292 37 T C 1.075 176.054 174.700 0.465 0.000 1.055 37 T CA 0.153 62.455 62.100 0.337 0.000 1.009 37 T CB 1.907 70.879 68.868 0.173 0.000 1.118 37 T HN 0.751 nan 8.240 nan 0.000 0.497 38 S N 1.339 117.342 115.700 0.505 0.000 2.336 38 S HA 0.163 4.633 4.470 -0.000 0.000 0.214 38 S C 0.669 175.563 174.600 0.489 0.000 1.032 38 S CA 0.668 59.251 58.200 0.639 0.000 1.001 38 S CB -0.972 62.619 63.200 0.651 0.000 0.953 38 S HN 0.948 nan 8.310 nan 0.000 0.430 39 F N -1.458 118.523 119.950 0.052 0.000 2.922 39 F HA 0.683 5.210 4.527 -0.000 0.000 0.345 39 F C 1.014 176.809 175.800 -0.008 0.000 1.209 39 F CA -2.226 55.760 58.000 -0.023 0.000 1.018 39 F CB -0.400 38.547 39.000 -0.088 0.000 1.472 39 F HN -0.026 nan 8.300 nan 0.000 0.521 40 Y N 1.865 122.010 120.300 -0.258 0.000 2.081 40 Y HA 0.022 4.572 4.550 -0.000 0.000 0.280 40 Y C -1.096 174.546 175.900 -0.430 0.000 1.163 40 Y CA 2.416 60.365 58.100 -0.252 0.000 1.135 40 Y CB -1.957 36.445 38.460 -0.096 0.000 0.970 40 Y HN 0.380 nan 8.280 nan 0.000 0.498 41 P HA -0.192 nan 4.420 nan 0.000 0.219 41 P C 1.698 178.383 177.300 -1.024 0.000 1.146 41 P CA 1.890 64.276 63.100 -1.191 0.000 0.808 41 P CB -0.083 30.751 31.700 -1.444 0.000 0.779 42 M N -2.848 116.229 119.600 -0.871 0.000 2.248 42 M HA -0.059 4.421 4.480 -0.000 0.000 0.265 42 M C 2.118 178.190 176.300 -0.380 0.000 1.079 42 M CA 1.348 56.344 55.300 -0.507 0.000 1.150 42 M CB -1.676 30.754 32.600 -0.283 0.000 1.366 42 M HN -0.033 nan 8.290 nan 0.000 0.433 43 Y N 1.696 121.768 120.300 -0.381 0.000 2.097 43 Y HA -0.197 4.353 4.550 -0.000 0.000 0.282 43 Y C 2.421 178.154 175.900 -0.278 0.000 1.152 43 Y CA 2.220 60.181 58.100 -0.233 0.000 1.136 43 Y CB -0.577 37.808 38.460 -0.125 0.000 0.975 43 Y HN 0.181 nan 8.280 nan 0.000 0.498 44 A N 0.705 123.202 122.820 -0.538 0.000 1.865 44 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 44 A C 2.378 179.699 177.584 -0.440 0.000 1.191 44 A CA 2.426 54.182 52.037 -0.468 0.000 0.623 44 A CB -0.957 17.747 19.000 -0.494 0.000 0.826 44 A HN 0.617 nan 8.150 nan 0.000 0.444 45 M N -0.500 118.759 119.600 -0.568 0.000 2.065 45 M HA -0.162 4.318 4.480 -0.000 0.000 0.259 45 M C 2.572 178.584 176.300 -0.480 0.000 1.071 45 M CA 2.340 57.272 55.300 -0.614 0.000 1.109 45 M CB -0.904 31.270 32.600 -0.709 0.000 1.313 45 M HN 0.724 nan 8.290 nan 0.000 0.408 46 T N -0.856 113.450 114.554 -0.414 0.000 2.788 46 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 46 T C 1.686 176.208 174.700 -0.297 0.000 1.044 46 T CA 1.652 63.561 62.100 -0.319 0.000 1.139 46 T CB -0.223 68.495 68.868 -0.251 0.000 0.867 46 T HN 0.167 nan 8.240 nan 0.000 0.454 47 K N 1.490 121.652 120.400 -0.398 0.000 2.025 47 K HA -0.036 4.284 4.320 -0.000 0.000 0.207 47 K C 2.251 178.737 176.600 -0.190 0.000 1.049 47 K CA 1.776 57.850 56.287 -0.355 0.000 0.933 47 K CB -0.525 31.585 32.500 -0.651 0.000 0.714 47 K HN 0.599 nan 8.250 nan 0.000 0.438 48 E N -0.188 119.913 120.200 -0.166 0.000 2.204 48 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 48 E C 1.879 178.467 176.600 -0.021 0.000 0.989 48 E CA 1.154 57.534 56.400 -0.034 0.000 0.824 48 E CB 0.074 29.822 29.700 0.079 0.000 0.756 48 E HN 0.098 nan 8.360 nan 0.000 0.477 49 V N 0.608 120.463 119.914 -0.098 0.000 2.535 49 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 49 V C 2.384 178.516 176.094 0.064 0.000 1.045 49 V CA 1.717 63.987 62.300 -0.050 0.000 1.058 49 V CB 0.044 31.772 31.823 -0.158 0.000 0.689 49 V HN 0.247 nan 8.190 nan 0.000 0.461 50 S N -1.133 114.580 115.700 0.021 0.000 2.387 50 S HA 0.116 4.586 4.470 -0.000 0.000 0.226 50 S C 1.494 176.153 174.600 0.099 0.000 1.026 50 S CA 1.740 60.024 58.200 0.139 0.000 0.972 50 S CB -0.213 63.001 63.200 0.023 0.000 0.814 50 S HN 1.011 nan 8.310 nan 0.000 0.477 51 G N 1.210 110.027 108.800 0.028 0.000 2.536 51 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.277 51 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.277 51 G C 0.162 175.066 174.900 0.006 0.000 1.155 51 G CA 0.439 45.548 45.100 0.017 0.000 0.960 51 G HN 0.473 nan 8.290 nan 0.000 0.544 52 D N 0.709 121.108 120.400 -0.002 0.000 2.392 52 D HA 0.213 4.853 4.640 -0.000 0.000 0.206 52 D C 2.757 179.044 176.300 -0.022 0.000 1.046 52 D CA 0.380 54.377 54.000 -0.005 0.000 0.865 52 D CB 0.289 41.086 40.800 -0.005 0.000 0.969 52 D HN 0.355 nan 8.370 nan 0.000 0.509 53 L N 0.721 121.918 121.223 -0.044 0.000 1.963 53 L HA -0.204 4.136 4.340 -0.000 0.000 0.220 53 L C 1.252 178.091 176.870 -0.053 0.000 1.076 53 L CA 1.347 56.128 54.840 -0.098 0.000 0.772 53 L CB -0.427 41.554 42.059 -0.131 0.000 0.892 53 L HN 0.048 nan 8.230 nan 0.000 0.435 54 N N -0.645 118.057 118.700 0.003 0.000 2.776 54 N HA 0.168 4.908 4.740 -0.000 0.000 0.319 54 N C -0.898 174.621 175.510 0.015 0.000 1.316 54 N CA -0.464 52.591 53.050 0.009 0.000 0.890 54 N CB 0.589 39.087 38.487 0.017 0.000 1.165 54 N HN -0.048 nan 8.380 nan 0.000 0.596 55 D N 0.536 120.953 120.400 0.028 0.000 2.461 55 D HA 0.326 4.966 4.640 -0.000 0.000 0.240 55 D C -1.290 175.050 176.300 0.066 0.000 1.094 55 D CA -0.416 53.613 54.000 0.048 0.000 0.868 55 D CB 0.644 41.474 40.800 0.050 0.000 1.062 55 D HN 0.074 nan 8.370 nan 0.000 0.530 56 V N 4.913 124.875 119.914 0.080 0.000 2.439 56 V HA 0.608 4.728 4.120 -0.000 0.000 0.282 56 V C 0.385 176.656 176.094 0.296 0.000 1.039 56 V CA -0.640 61.731 62.300 0.117 0.000 0.913 56 V CB 1.100 32.898 31.823 -0.042 0.000 0.983 56 V HN 0.458 nan 8.190 nan 0.000 0.460 57 R N 3.989 124.660 120.500 0.284 0.000 2.888 57 R HA 0.717 5.057 4.340 -0.000 0.000 0.264 57 R C -0.823 175.634 176.300 0.262 0.000 1.045 57 R CA -0.931 55.313 56.100 0.240 0.000 0.962 57 R CB 2.255 32.632 30.300 0.127 0.000 1.210 57 R HN 0.795 nan 8.270 nan 0.000 0.479 58 M N 1.544 121.194 119.600 0.084 0.000 2.457 58 M HA 0.323 4.803 4.480 -0.000 0.000 0.300 58 M C -0.188 176.136 176.300 0.041 0.000 1.141 58 M CA -0.638 54.710 55.300 0.080 0.000 0.901 58 M CB 1.438 33.982 32.600 -0.094 0.000 1.687 58 M HN 0.432 nan 8.290 nan 0.000 0.449 59 I N 1.492 122.116 120.570 0.091 0.000 2.188 59 I HA -0.007 4.163 4.170 -0.000 0.000 0.237 59 I C 0.764 176.810 176.117 -0.119 0.000 1.073 59 I CA 1.277 62.593 61.300 0.026 0.000 1.359 59 I CB -0.745 37.321 38.000 0.110 0.000 1.083 59 I HN 0.725 nan 8.210 nan 0.000 0.412 60 Q N 1.060 120.732 119.800 -0.214 0.000 2.425 60 Q HA 0.190 4.530 4.340 -0.000 0.000 0.254 60 Q C 0.513 176.441 176.000 -0.120 0.000 1.032 60 Q CA -0.173 55.413 55.803 -0.363 0.000 0.798 60 Q CB 0.979 29.218 28.738 -0.832 0.000 1.210 60 Q HN 0.313 nan 8.270 nan 0.000 0.491 61 S N 1.164 116.810 115.700 -0.090 0.000 2.556 61 S HA 0.365 4.835 4.470 -0.000 0.000 0.216 61 S C 0.823 175.411 174.600 -0.020 0.000 0.970 61 S CA 0.048 58.228 58.200 -0.034 0.000 0.912 61 S CB 0.450 63.608 63.200 -0.071 0.000 0.790 61 S HN 0.538 nan 8.310 nan 0.000 0.504 62 G N 0.913 109.690 108.800 -0.038 0.000 2.857 62 G HA2 0.715 4.675 3.960 -0.000 0.000 0.217 62 G HA3 0.715 4.675 3.960 -0.000 0.000 0.217 62 G C -0.303 174.609 174.900 0.019 0.000 1.357 62 G CA -0.581 44.513 45.100 -0.009 0.000 1.033 62 G HN 0.565 nan 8.290 nan 0.000 0.571 63 A N -2.270 120.573 122.820 0.037 0.000 2.304 63 A HA 0.609 4.929 4.320 -0.000 0.000 0.271 63 A C 1.133 178.753 177.584 0.060 0.000 1.091 63 A CA 0.775 52.854 52.037 0.069 0.000 0.812 63 A CB 0.242 19.287 19.000 0.075 0.000 1.056 63 A HN 2.479 nan 8.150 nan 0.000 0.489 64 G N 0.166 109.022 108.800 0.093 0.000 2.138 64 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.193 64 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.193 64 G C 0.636 175.612 174.900 0.126 0.000 0.998 64 G CA 0.448 45.618 45.100 0.116 0.000 0.668 64 G HN 1.327 nan 8.290 nan 0.000 0.516 65 I N 0.483 121.070 120.570 0.029 0.000 2.423 65 I HA -0.072 4.098 4.170 -0.000 0.000 0.254 65 I C 2.175 178.286 176.117 -0.010 0.000 1.151 65 I CA 2.116 63.358 61.300 -0.097 0.000 1.421 65 I CB -0.190 37.533 38.000 -0.461 0.000 1.079 65 I HN 0.434 nan 8.210 nan 0.000 0.431 66 H N -0.079 119.035 119.070 0.072 0.000 2.333 66 H HA 0.063 4.619 4.556 -0.000 0.000 0.302 66 H C 2.054 177.456 175.328 0.125 0.000 1.075 66 H CA 1.740 57.844 56.048 0.094 0.000 1.348 66 H CB -0.202 29.602 29.762 0.069 0.000 1.393 66 H HN 0.468 nan 8.280 nan 0.000 0.509 67 S N 0.123 115.972 115.700 0.249 0.000 2.582 67 S HA 0.064 4.534 4.470 -0.000 0.000 0.234 67 S C 0.183 174.881 174.600 0.164 0.000 0.961 67 S CA -0.568 57.735 58.200 0.171 0.000 0.953 67 S CB -0.722 62.547 63.200 0.114 0.000 0.800 67 S HN 0.123 nan 8.310 nan 0.000 0.471 68 F N 3.195 123.165 119.950 0.034 0.000 2.418 68 F HA 0.500 5.027 4.527 0.000 0.000 0.341 68 F C 0.130 175.811 175.800 -0.199 0.000 1.120 68 F CA -0.237 57.719 58.000 -0.074 0.000 1.232 68 F CB 0.625 39.578 39.000 -0.078 0.000 1.175 68 F HN 0.033 nan 8.300 nan 0.000 0.569 69 E N 6.413 125.818 120.200 -1.324 0.000 2.263 69 E HA 0.265 4.615 4.350 -0.000 0.000 0.268 69 E C -2.620 172.905 176.600 -1.791 0.000 0.884 69 E CA -1.936 53.712 56.400 -1.253 0.000 0.766 69 E CB 1.794 31.151 29.700 -0.572 0.000 1.196 69 E HN 0.357 nan 8.360 nan 0.000 0.416 70 P HA 0.022 nan 4.420 nan 0.000 0.272 70 P C -0.062 176.900 177.300 -0.563 0.000 1.223 70 P CA -0.177 62.285 63.100 -1.062 0.000 0.784 70 P CB 0.769 31.944 31.700 -0.874 0.000 0.923 71 S N 0.503 115.998 115.700 -0.341 0.000 2.652 71 S HA 0.168 4.638 4.470 -0.000 0.000 0.270 71 S C 1.588 176.090 174.600 -0.163 0.000 1.243 71 S CA -0.308 57.768 58.200 -0.208 0.000 0.999 71 S CB 0.450 63.577 63.200 -0.121 0.000 0.973 71 S HN 0.364 nan 8.310 nan 0.000 0.544 72 V N -0.197 119.650 119.914 -0.112 0.000 2.453 72 V HA -0.204 3.916 4.120 -0.000 0.000 0.252 72 V C 2.052 178.109 176.094 -0.063 0.000 1.068 72 V CA 2.221 64.477 62.300 -0.075 0.000 1.070 72 V CB -1.696 30.101 31.823 -0.043 0.000 0.664 72 V HN 0.810 nan 8.190 nan 0.000 0.461 73 N N 0.785 119.449 118.700 -0.060 0.000 2.142 73 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 73 N C 1.541 177.012 175.510 -0.065 0.000 1.023 73 N CA 1.611 54.635 53.050 -0.044 0.000 0.852 73 N CB -0.412 38.055 38.487 -0.032 0.000 0.998 73 N HN 0.567 nan 8.380 nan 0.000 0.424 74 D N -0.201 120.142 120.400 -0.094 0.000 2.106 74 D HA -0.152 4.488 4.640 -0.000 0.000 0.191 74 D C 2.083 178.271 176.300 -0.186 0.000 0.997 74 D CA 1.607 55.534 54.000 -0.120 0.000 0.834 74 D CB -0.729 39.985 40.800 -0.143 0.000 0.956 74 D HN 0.265 nan 8.370 nan 0.000 0.448 75 V N -0.409 119.372 119.914 -0.222 0.000 2.568 75 V HA -0.142 3.978 4.120 -0.000 0.000 0.253 75 V C 2.243 178.160 176.094 -0.296 0.000 1.072 75 V CA 1.905 64.005 62.300 -0.334 0.000 1.084 75 V CB -1.012 30.647 31.823 -0.273 0.000 0.676 75 V HN 0.137 nan 8.190 nan 0.000 0.469 76 A N 0.794 123.560 122.820 -0.089 0.000 1.898 76 A HA 0.182 4.502 4.320 -0.000 0.000 0.216 76 A C 2.508 180.101 177.584 0.015 0.000 1.181 76 A CA 2.032 54.092 52.037 0.037 0.000 0.620 76 A CB -1.092 17.931 19.000 0.038 0.000 0.819 76 A HN 0.987 nan 8.150 nan 0.000 0.442 77 A N -0.261 122.538 122.820 -0.036 0.000 2.019 77 A HA -0.037 4.282 4.320 -0.000 0.000 0.219 77 A C 2.063 179.626 177.584 -0.036 0.000 1.164 77 A CA 1.401 53.428 52.037 -0.017 0.000 0.644 77 A CB -0.553 18.436 19.000 -0.019 0.000 0.805 77 A HN 0.509 nan 8.150 nan 0.000 0.449 78 I N -2.013 118.461 120.570 -0.159 0.000 2.353 78 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 78 I C 1.980 178.054 176.117 -0.072 0.000 1.119 78 I CA 1.102 62.262 61.300 -0.234 0.000 1.417 78 I CB -0.274 37.371 38.000 -0.592 0.000 1.078 78 I HN 0.350 nan 8.210 nan 0.000 0.421 79 Y N 0.404 120.695 120.300 -0.015 0.000 2.516 79 Y HA -0.129 4.421 4.550 -0.000 0.000 0.291 79 Y C 1.663 177.577 175.900 0.023 0.000 1.131 79 Y CA 0.675 58.782 58.100 0.011 0.000 1.281 79 Y CB -0.560 37.901 38.460 0.001 0.000 1.013 79 Y HN 0.181 nan 8.280 nan 0.000 0.554 80 D N -0.650 119.850 120.400 0.166 0.000 2.349 80 D HA 0.261 4.901 4.640 -0.000 0.000 0.214 80 D C 0.315 176.670 176.300 0.093 0.000 1.063 80 D CA 0.119 54.185 54.000 0.109 0.000 0.847 80 D CB 0.209 41.056 40.800 0.079 0.000 0.933 80 D HN 0.128 nan 8.370 nan 0.000 0.513 81 A N 0.085 122.968 122.820 0.106 0.000 2.312 81 A HA 0.273 4.593 4.320 -0.000 0.000 0.328 81 A C 0.781 178.434 177.584 0.114 0.000 1.158 81 A CA -0.595 51.505 52.037 0.104 0.000 0.821 81 A CB 0.970 20.041 19.000 0.117 0.000 1.170 81 A HN -0.049 nan 8.150 nan 0.000 0.490 82 D N -0.370 120.086 120.400 0.094 0.000 2.183 82 D HA 0.003 4.643 4.640 -0.000 0.000 0.203 82 D C -0.069 176.285 176.300 0.090 0.000 0.969 82 D CA 1.440 55.489 54.000 0.082 0.000 0.842 82 D CB 0.183 41.018 40.800 0.058 0.000 0.957 82 D HN 0.313 nan 8.370 nan 0.000 0.484 83 L N -0.319 120.968 121.223 0.106 0.000 2.482 83 L HA 0.414 4.753 4.340 -0.000 0.000 0.263 83 L C -2.032 174.969 176.870 0.218 0.000 0.957 83 L CA -0.943 53.967 54.840 0.117 0.000 0.836 83 L CB 2.315 44.387 42.059 0.022 0.000 1.324 83 L HN -0.221 nan 8.230 nan 0.000 0.406 84 F N 6.210 126.224 119.950 0.107 0.000 2.500 84 F HA 0.635 5.162 4.527 0.000 0.000 0.349 84 F C -1.594 174.322 175.800 0.194 0.000 1.127 84 F CA -1.038 57.042 58.000 0.134 0.000 0.998 84 F CB 1.397 40.470 39.000 0.122 0.000 1.237 84 F HN 0.391 nan 8.300 nan 0.000 0.439 85 V N 9.153 128.902 119.914 -0.274 0.000 2.394 85 V HA 0.618 4.738 4.120 -0.000 0.000 0.282 85 V C -1.565 174.218 176.094 -0.518 0.000 1.031 85 V CA -0.241 61.834 62.300 -0.375 0.000 0.881 85 V CB 0.913 32.672 31.823 -0.106 0.000 0.982 85 V HN 0.722 nan 8.190 nan 0.000 0.451 86 Y N 3.563 123.429 120.300 -0.724 0.000 2.570 86 Y HA 0.613 5.163 4.550 0.000 0.000 0.345 86 Y C 0.747 176.491 175.900 -0.260 0.000 1.014 86 Y CA -0.866 56.971 58.100 -0.440 0.000 1.063 86 Y CB 1.033 39.168 38.460 -0.543 0.000 1.272 86 Y HN 0.686 nan 8.280 nan 0.000 0.477 87 H N 1.198 120.160 119.070 -0.180 0.000 2.261 87 H HA 0.165 4.721 4.556 -0.000 0.000 0.301 87 H C 0.264 175.385 175.328 -0.343 0.000 1.067 87 H CA 1.878 57.794 56.048 -0.221 0.000 1.297 87 H CB 0.152 29.964 29.762 0.083 0.000 1.377 87 H HN 0.674 nan 8.280 nan 0.000 0.492 88 S N -1.956 113.559 115.700 -0.309 0.000 2.671 88 S HA 0.175 4.644 4.470 -0.000 0.000 0.277 88 S C 0.413 175.024 174.600 0.017 0.000 1.165 88 S CA -0.228 57.765 58.200 -0.345 0.000 0.822 88 S CB 0.538 63.439 63.200 -0.497 0.000 1.150 88 S HN 0.692 nan 8.310 nan 0.000 0.479 89 H N 0.317 119.371 119.070 -0.027 0.000 2.553 89 H HA 0.162 4.718 4.556 -0.000 0.000 0.265 89 H C 1.227 176.542 175.328 -0.022 0.000 0.964 89 H CA 1.129 57.178 56.048 0.002 0.000 1.156 89 H CB -0.765 28.988 29.762 -0.014 0.000 1.411 89 H HN 0.580 nan 8.280 nan 0.000 0.558 90 T N -1.742 112.563 114.554 -0.415 0.000 3.107 90 T HA 0.131 4.481 4.350 -0.000 0.000 0.249 90 T C 1.426 176.087 174.700 -0.065 0.000 1.096 90 T CA 0.135 62.090 62.100 -0.242 0.000 1.012 90 T CB 0.196 68.912 68.868 -0.254 0.000 0.977 90 T HN 0.180 nan 8.240 nan 0.000 0.527 91 L N 0.679 121.869 121.223 -0.056 0.000 3.223 91 L HA 0.528 4.868 4.340 -0.000 0.000 0.168 91 L C -0.265 176.571 176.870 -0.057 0.000 1.239 91 L CA 0.535 55.357 54.840 -0.030 0.000 0.856 91 L CB -0.067 41.987 42.059 -0.007 0.000 1.415 91 L HN -0.110 nan 8.230 nan 0.000 0.562 92 E N 1.244 121.358 120.200 -0.143 0.000 1.999 92 E HA 0.258 4.608 4.350 -0.000 0.000 0.296 92 E C 1.273 177.457 176.600 -0.694 0.000 1.187 92 E CA 0.561 56.642 56.400 -0.533 0.000 1.229 92 E CB 0.089 29.306 29.700 -0.805 0.000 1.131 92 E HN 0.448 nan 8.360 nan 0.000 0.478 93 A N 2.656 125.305 122.820 -0.285 0.000 2.024 93 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 93 A C 1.552 179.033 177.584 -0.171 0.000 1.164 93 A CA 1.133 53.091 52.037 -0.131 0.000 0.643 93 A CB -0.728 18.293 19.000 0.035 0.000 0.806 93 A HN 0.821 nan 8.150 nan 0.000 0.451 94 W N -1.309 119.966 121.300 -0.042 0.000 2.525 94 W HA 0.177 4.837 4.660 -0.000 0.000 0.259 94 W C 1.763 178.211 176.519 -0.118 0.000 1.253 94 W CA 0.664 57.961 57.345 -0.080 0.000 1.262 94 W CB -1.102 28.293 29.460 -0.109 0.000 1.122 94 W HN 0.390 nan 8.180 nan 0.000 0.607 95 A N 1.606 124.013 122.820 -0.689 0.000 1.968 95 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 95 A C 2.173 179.548 177.584 -0.348 0.000 1.169 95 A CA 0.876 52.503 52.037 -0.682 0.000 0.638 95 A CB -0.561 17.443 19.000 -1.660 0.000 0.812 95 A HN 0.012 nan 8.150 nan 0.000 0.446 96 R N 1.184 121.537 120.500 -0.245 0.000 2.152 96 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 96 R C -0.321 175.961 176.300 -0.030 0.000 1.117 96 R CA 1.176 57.220 56.100 -0.092 0.000 0.981 96 R CB -0.581 29.690 30.300 -0.048 0.000 0.870 96 R HN 0.613 nan 8.270 nan 0.000 0.451 97 D N 0.871 121.265 120.400 -0.010 0.000 3.168 97 D HA 0.132 4.772 4.640 -0.000 0.000 0.255 97 D C -0.130 176.205 176.300 0.059 0.000 1.314 97 D CA 0.083 54.101 54.000 0.031 0.000 0.900 97 D CB -0.024 40.802 40.800 0.043 0.000 1.072 97 D HN 0.053 nan 8.370 nan 0.000 0.487 98 L N 0.469 121.733 121.223 0.068 0.000 2.415 98 L HA 0.381 4.721 4.340 -0.000 0.000 0.268 98 L C -0.169 176.810 176.870 0.182 0.000 0.984 98 L CA -0.400 54.521 54.840 0.136 0.000 0.853 98 L CB 1.904 43.998 42.059 0.060 0.000 1.215 98 L HN 0.030 nan 8.230 nan 0.000 0.419 99 D N 4.188 124.710 120.400 0.204 0.000 2.432 99 D HA 0.551 5.191 4.640 -0.000 0.000 0.265 99 D C -1.880 174.470 176.300 0.084 0.000 1.160 99 D CA -0.993 53.086 54.000 0.130 0.000 0.911 99 D CB 0.988 41.828 40.800 0.068 0.000 1.052 99 D HN 0.342 nan 8.370 nan 0.000 0.508 105 S N -1.394 114.271 115.700 -0.059 0.000 2.537 105 S HA 0.758 5.228 4.470 -0.000 0.000 0.270 105 S C 0.505 175.135 174.600 0.049 0.000 1.142 105 S CA 0.047 58.250 58.200 0.005 0.000 0.870 105 S CB 1.657 64.880 63.200 0.039 0.000 1.112 105 S HN 1.420 nan 8.310 nan 0.000 0.466 106 K N 0.474 120.907 120.400 0.055 0.000 3.025 106 K HA 0.515 4.835 4.320 -0.000 0.000 0.260 106 K C 0.273 176.926 176.600 0.088 0.000 1.023 106 K CA 0.259 56.583 56.287 0.063 0.000 1.194 106 K CB -0.916 31.614 32.500 0.049 0.000 1.094 106 K HN 0.972 nan 8.250 nan 0.000 0.460 107 V N 1.295 121.283 119.914 0.123 0.000 2.498 107 V HA 0.358 4.478 4.120 -0.000 0.000 0.279 107 V C -0.991 175.200 176.094 0.163 0.000 1.048 107 V CA -0.850 61.546 62.300 0.159 0.000 0.967 107 V CB 1.032 32.991 31.823 0.226 0.000 0.988 107 V HN 0.696 nan 8.190 nan 0.000 0.473 108 N N 4.578 123.369 118.700 0.152 0.000 2.419 108 N HA 0.488 5.228 4.740 -0.000 0.000 0.277 108 N C -0.938 174.696 175.510 0.206 0.000 1.006 108 N CA -0.338 52.797 53.050 0.141 0.000 0.923 108 N CB 1.934 40.462 38.487 0.069 0.000 1.140 108 N HN 0.501 nan 8.380 nan 0.000 0.488 109 V N 3.197 123.246 119.914 0.226 0.000 2.383 109 V HA 0.356 4.476 4.120 -0.000 0.000 0.275 109 V C -0.784 175.452 176.094 0.237 0.000 1.036 109 V CA -0.530 61.939 62.300 0.281 0.000 0.889 109 V CB 0.081 32.084 31.823 0.301 0.000 0.985 109 V HN 0.519 nan 8.190 nan 0.000 0.459 110 F N 4.484 124.394 119.950 -0.067 0.000 2.434 110 F HA 0.410 4.937 4.527 -0.000 0.000 0.355 110 F C 0.299 175.826 175.800 -0.454 0.000 1.115 110 F CA -1.191 56.688 58.000 -0.203 0.000 1.010 110 F CB 1.364 40.235 39.000 -0.214 0.000 1.234 110 F HN 0.628 nan 8.300 nan 0.000 0.439 111 E N 5.242 124.868 120.200 -0.957 0.000 1.865 111 E HA 0.349 4.699 4.350 -0.000 0.000 0.269 111 E C 0.906 176.714 176.600 -1.320 0.000 1.177 111 E CA 0.148 55.708 56.400 -1.400 0.000 0.932 111 E CB 0.741 29.904 29.700 -0.895 0.000 1.066 111 E HN 0.853 nan 8.360 nan 0.000 0.405 112 A N 3.394 125.443 122.820 -1.285 0.000 2.093 112 A HA -0.204 4.116 4.320 -0.000 0.000 0.222 112 A C 1.891 179.115 177.584 -0.600 0.000 1.162 112 A CA 1.802 53.250 52.037 -0.982 0.000 0.655 112 A CB -0.321 18.359 19.000 -0.534 0.000 0.805 112 A HN 0.596 nan 8.150 nan 0.000 0.461 113 S N -1.638 113.717 115.700 -0.574 0.000 2.622 113 S HA 0.249 4.719 4.470 -0.000 0.000 0.236 113 S C 1.114 175.499 174.600 -0.360 0.000 0.956 113 S CA 0.187 58.136 58.200 -0.418 0.000 0.971 113 S CB 0.120 62.976 63.200 -0.573 0.000 0.782 113 S HN 0.512 nan 8.310 nan 0.000 0.468 114 K N 1.917 122.090 120.400 -0.379 0.000 2.032 114 K HA -0.039 4.281 4.320 -0.000 0.000 0.209 114 K C -0.783 175.710 176.600 -0.179 0.000 1.048 114 K CA 1.838 57.966 56.287 -0.265 0.000 0.927 114 K CB -0.972 31.370 32.500 -0.262 0.000 0.712 114 K HN 0.390 nan 8.250 nan 0.000 0.441 115 P HA -0.111 nan 4.420 nan 0.000 0.213 115 P C -0.231 177.009 177.300 -0.100 0.000 1.170 115 P CA 0.657 63.696 63.100 -0.103 0.000 0.893 115 P CB 0.050 31.702 31.700 -0.079 0.000 0.784 116 L N 0.138 121.293 121.223 -0.114 0.000 2.558 116 L HA -0.035 4.305 4.340 -0.000 0.000 0.301 116 L C 0.607 177.415 176.870 -0.103 0.000 1.267 116 L CA 1.280 56.057 54.840 -0.104 0.000 0.854 116 L CB -0.914 41.070 42.059 -0.126 0.000 1.103 116 L HN 0.045 nan 8.230 nan 0.000 0.522 117 T N 1.208 115.722 114.554 -0.067 0.000 3.042 117 T HA 0.551 4.901 4.350 -0.000 0.000 0.356 117 T C -0.028 174.680 174.700 0.013 0.000 1.233 117 T CA -0.777 61.297 62.100 -0.044 0.000 1.038 117 T CB -0.226 68.635 68.868 -0.012 0.000 1.089 117 T HN 0.301 nan 8.240 nan 0.000 0.531 118 L N 2.992 124.204 121.223 -0.018 0.000 2.455 118 L HA 0.215 4.555 4.340 -0.000 0.000 0.272 118 L C 0.426 177.485 176.870 0.315 0.000 1.174 118 L CA -0.437 54.484 54.840 0.135 0.000 0.869 118 L CB 0.184 42.268 42.059 0.042 0.000 1.130 118 L HN 0.553 nan 8.230 nan 0.000 0.474 119 D N 2.768 123.405 120.400 0.395 0.000 2.362 119 D HA 0.153 4.793 4.640 -0.000 0.000 0.242 119 D C 0.319 176.772 176.300 0.255 0.000 1.132 119 D CA -0.175 53.978 54.000 0.255 0.000 0.907 119 D CB 0.806 41.634 40.800 0.046 0.000 1.195 119 D HN 0.357 nan 8.370 nan 0.000 0.429 120 R N 0.240 120.777 120.500 0.062 0.000 2.615 120 R HA 0.290 4.630 4.340 -0.000 0.000 0.270 120 R C -0.634 175.547 176.300 -0.197 0.000 1.081 120 R CA -0.564 55.357 56.100 -0.298 0.000 1.154 120 R CB 0.628 30.767 30.300 -0.268 0.000 1.063 120 R HN 0.150 nan 8.270 nan 0.000 0.519 121 V N 5.417 125.182 119.914 -0.248 0.000 2.461 121 V HA 0.123 4.243 4.120 -0.000 0.000 0.275 121 V C 0.365 176.384 176.094 -0.125 0.000 1.047 121 V CA -0.476 61.739 62.300 -0.143 0.000 0.955 121 V CB 0.883 32.638 31.823 -0.114 0.000 0.988 121 V HN 0.741 nan 8.190 nan 0.000 0.471 122 K N 3.658 124.000 120.400 -0.096 0.000 2.127 122 K HA 0.835 5.155 4.320 -0.000 0.000 0.240 122 K C 0.216 176.779 176.600 -0.062 0.000 1.024 122 K CA 0.402 56.643 56.287 -0.076 0.000 0.918 122 K CB 1.053 33.512 32.500 -0.069 0.000 1.108 122 K HN 1.327 nan 8.250 nan 0.000 0.485 138 L N 1.729 122.800 121.223 -0.253 0.000 2.332 138 L HA 0.886 5.226 4.340 -0.000 0.000 0.269 138 L C -0.561 176.043 176.870 -0.443 0.000 1.016 138 L CA -1.144 53.584 54.840 -0.186 0.000 0.809 138 L CB 0.902 42.927 42.059 -0.057 0.000 1.280 138 L HN 0.717 nan 8.230 nan 0.000 0.447 139 Y N -1.498 118.795 120.300 -0.011 0.000 2.509 139 Y HA 0.366 4.916 4.550 -0.000 0.000 0.341 139 Y C -0.170 175.731 175.900 0.001 0.000 1.038 139 Y CA -0.841 57.255 58.100 -0.007 0.000 1.089 139 Y CB 1.473 39.920 38.460 -0.021 0.000 1.241 139 Y HN 0.458 nan 8.280 nan 0.000 0.468 140 D N 4.174 124.677 120.400 0.171 0.000 2.336 140 D HA 0.128 4.768 4.640 -0.000 0.000 0.249 140 D C -1.776 174.643 176.300 0.200 0.000 1.213 140 D CA -1.981 52.099 54.000 0.133 0.000 0.870 140 D CB 1.438 42.280 40.800 0.070 0.000 1.076 140 D HN 0.282 nan 8.370 nan 0.000 0.483 141 P HA -0.053 nan 4.420 nan 0.000 0.236 141 P C 0.167 177.441 177.300 -0.042 0.000 1.177 141 P CA 0.376 63.516 63.100 0.065 0.000 0.773 141 P CB -0.064 31.698 31.700 0.102 0.000 0.878 142 H N 0.736 119.746 119.070 -0.099 0.000 4.607 142 H HA -0.006 4.550 4.556 -0.000 0.000 0.210 142 H C 1.678 176.617 175.328 -0.647 0.000 0.880 142 H CA 0.683 56.285 56.048 -0.742 0.000 1.259 142 H CB -0.850 28.651 29.762 -0.435 0.000 1.349 142 H HN 0.249 nan 8.280 nan 0.000 0.886 143 T N -2.764 111.426 114.554 -0.607 0.000 2.857 143 T HA -0.205 4.145 4.350 -0.000 0.000 0.266 143 T C 1.794 176.309 174.700 -0.308 0.000 1.048 143 T CA 0.734 62.414 62.100 -0.701 0.000 1.139 143 T CB -0.417 68.153 68.868 -0.496 0.000 0.874 143 T HN 0.800 nan 8.240 nan 0.000 0.455 144 W N 3.388 124.651 121.300 -0.062 0.000 2.480 144 W HA -0.030 4.630 4.660 -0.000 0.000 0.257 144 W C 1.517 178.162 176.519 0.208 0.000 1.235 144 W CA 1.057 58.420 57.345 0.029 0.000 1.218 144 W CB -1.386 28.021 29.460 -0.088 0.000 1.131 144 W HN 0.336 nan 8.180 nan 0.000 0.606 145 T N -2.755 111.717 114.554 -0.136 0.000 3.169 145 T HA -0.011 4.339 4.350 -0.000 0.000 0.250 145 T C 0.011 174.819 174.700 0.179 0.000 1.111 145 T CA 0.198 62.353 62.100 0.091 0.000 1.010 145 T CB -0.269 68.594 68.868 -0.008 0.000 0.984 145 T HN 0.128 nan 8.240 nan 0.000 0.537 146 D N 1.677 122.161 120.400 0.141 0.000 2.427 146 D HA 0.341 4.981 4.640 -0.000 0.000 0.226 146 D C -1.913 174.482 176.300 0.158 0.000 1.076 146 D CA -2.747 51.340 54.000 0.144 0.000 0.849 146 D CB 2.036 42.879 40.800 0.071 0.000 1.052 146 D HN -0.112 nan 8.370 nan 0.000 0.515 147 P HA -0.245 nan 4.420 nan 0.000 0.219 147 P C 1.536 178.922 177.300 0.145 0.000 1.158 147 P CA 0.928 64.139 63.100 0.185 0.000 0.895 147 P CB 0.386 32.209 31.700 0.205 0.000 0.792 148 V N -0.916 119.050 119.914 0.088 0.000 2.237 148 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 148 V C 2.466 178.602 176.094 0.071 0.000 1.046 148 V CA 1.784 64.123 62.300 0.065 0.000 1.007 148 V CB -1.320 30.514 31.823 0.018 0.000 0.638 148 V HN 0.059 nan 8.190 nan 0.000 0.445 149 L N 0.042 121.289 121.223 0.040 0.000 2.131 149 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 149 L C 2.648 179.554 176.870 0.060 0.000 1.092 149 L CA 1.437 56.282 54.840 0.009 0.000 0.759 149 L CB -0.785 41.225 42.059 -0.082 0.000 0.903 149 L HN 0.375 nan 8.230 nan 0.000 0.435 150 A N 0.332 123.236 122.820 0.140 0.000 1.872 150 A HA -0.060 4.260 4.320 -0.000 0.000 0.214 150 A C 2.435 180.184 177.584 0.276 0.000 1.187 150 A CA 1.515 53.683 52.037 0.219 0.000 0.614 150 A CB -1.195 18.046 19.000 0.400 0.000 0.826 150 A HN 0.403 nan 8.150 nan 0.000 0.442 151 G N 0.435 109.448 108.800 0.355 0.000 2.422 151 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 151 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 151 G C 1.395 176.415 174.900 0.200 0.000 1.146 151 G CA 1.133 46.504 45.100 0.453 0.000 0.769 151 G HN 0.805 nan 8.290 nan 0.000 0.547 152 E N 0.261 120.524 120.200 0.105 0.000 2.435 152 E HA 0.034 4.384 4.350 -0.000 0.000 0.195 152 E C 1.948 178.541 176.600 -0.013 0.000 1.029 152 E CA 0.888 57.312 56.400 0.039 0.000 0.865 152 E CB -0.146 29.570 29.700 0.025 0.000 0.833 152 E HN 0.621 nan 8.360 nan 0.000 0.510 153 E N 0.897 121.077 120.200 -0.032 0.000 2.190 153 E HA -0.017 4.333 4.350 -0.000 0.000 0.191 153 E C 1.973 178.476 176.600 -0.162 0.000 0.978 153 E CA 0.756 57.104 56.400 -0.087 0.000 0.839 153 E CB -0.023 29.638 29.700 -0.066 0.000 0.787 153 E HN 0.318 nan 8.360 nan 0.000 0.473 154 A N 0.655 123.325 122.820 -0.251 0.000 1.969 154 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 154 A C 2.270 179.687 177.584 -0.279 0.000 1.169 154 A CA 1.104 52.859 52.037 -0.471 0.000 0.635 154 A CB -0.371 17.973 19.000 -1.094 0.000 0.810 154 A HN 0.216 nan 8.150 nan 0.000 0.445 155 V N 0.596 120.427 119.914 -0.138 0.000 2.379 155 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 155 V C 2.306 178.372 176.094 -0.048 0.000 1.044 155 V CA 1.998 64.261 62.300 -0.062 0.000 1.036 155 V CB -1.020 30.800 31.823 -0.006 0.000 0.664 155 V HN 0.781 nan 8.190 nan 0.000 0.453 156 N N 0.027 118.709 118.700 -0.031 0.000 2.223 156 N HA -0.142 4.598 4.740 -0.000 0.000 0.185 156 N C 1.856 177.432 175.510 0.111 0.000 1.016 156 N CA 1.153 54.229 53.050 0.043 0.000 0.863 156 N CB -0.036 38.472 38.487 0.035 0.000 0.983 156 N HN 0.456 nan 8.380 nan 0.000 0.429 157 I N 0.700 121.294 120.570 0.038 0.000 2.353 157 I HA -0.140 4.030 4.170 -0.000 0.000 0.248 157 I C 2.474 178.480 176.117 -0.186 0.000 1.119 157 I CA 0.566 61.875 61.300 0.015 0.000 1.417 157 I CB -0.274 37.666 38.000 -0.100 0.000 1.078 157 I HN 0.164 nan 8.210 nan 0.000 0.421 158 A N 1.123 123.846 122.820 -0.161 0.000 1.902 158 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 158 A C 2.310 179.803 177.584 -0.152 0.000 1.181 158 A CA 1.626 53.571 52.037 -0.153 0.000 0.623 158 A CB -0.404 18.567 19.000 -0.049 0.000 0.818 158 A HN 0.315 nan 8.150 nan 0.000 0.443 159 K N -0.754 119.577 120.400 -0.116 0.000 2.026 159 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 159 K C 2.141 178.616 176.600 -0.209 0.000 1.048 159 K CA 1.573 57.801 56.287 -0.099 0.000 0.929 159 K CB -0.146 32.318 32.500 -0.061 0.000 0.713 159 K HN 0.505 nan 8.250 nan 0.000 0.439 160 E N 1.493 121.428 120.200 -0.442 0.000 2.110 160 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 160 E C 1.818 178.132 176.600 -0.477 0.000 0.988 160 E CA 1.103 57.066 56.400 -0.729 0.000 0.804 160 E CB -0.205 28.484 29.700 -1.685 0.000 0.745 160 E HN 0.206 nan 8.360 nan 0.000 0.458 161 L N -0.575 120.346 121.223 -0.502 0.000 2.056 161 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 161 L C 2.462 179.005 176.870 -0.545 0.000 1.078 161 L CA 1.300 55.726 54.840 -0.690 0.000 0.749 161 L CB -0.677 40.691 42.059 -1.152 0.000 0.901 161 L HN 0.358 nan 8.230 nan 0.000 0.433 162 G N -1.687 106.971 108.800 -0.237 0.000 2.408 162 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 162 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 162 G C 1.533 176.498 174.900 0.108 0.000 1.150 162 G CA 0.515 45.736 45.100 0.202 0.000 0.776 162 G HN 0.409 nan 8.290 nan 0.000 0.542 163 H N 0.675 119.693 119.070 -0.088 0.000 2.423 163 H HA 0.117 4.673 4.556 -0.000 0.000 0.297 163 H C 2.209 177.497 175.328 -0.067 0.000 1.075 163 H CA 0.962 56.959 56.048 -0.085 0.000 1.342 163 H CB -0.036 29.639 29.762 -0.145 0.000 1.395 163 H HN 0.325 nan 8.280 nan 0.000 0.530 164 L N -0.263 121.022 121.223 0.103 0.000 2.446 164 L HA 0.052 4.392 4.340 -0.000 0.000 0.219 164 L C 0.270 177.172 176.870 0.054 0.000 1.116 164 L CA 0.571 55.454 54.840 0.071 0.000 0.844 164 L CB 0.321 42.397 42.059 0.027 0.000 0.970 164 L HN 0.082 nan 8.230 nan 0.000 0.457 165 D N -1.014 119.453 120.400 0.111 0.000 2.656 165 D HA 0.186 4.826 4.640 -0.000 0.000 0.303 165 D C -1.933 174.493 176.300 0.211 0.000 1.199 165 D CA -1.645 52.473 54.000 0.197 0.000 0.797 165 D CB 0.879 41.874 40.800 0.326 0.000 1.170 165 D HN -0.180 nan 8.370 nan 0.000 0.509 166 P HA -0.161 nan 4.420 nan 0.000 0.220 166 P C 1.451 178.740 177.300 -0.018 0.000 1.144 166 P CA 1.557 64.673 63.100 0.026 0.000 0.800 166 P CB 0.250 31.930 31.700 -0.033 0.000 0.772 167 K N -0.638 119.738 120.400 -0.040 0.000 2.152 167 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 167 K C 1.394 177.744 176.600 -0.417 0.000 1.048 167 K CA 1.867 58.021 56.287 -0.221 0.000 0.933 167 K CB -1.868 30.478 32.500 -0.256 0.000 0.721 167 K HN 0.427 nan 8.250 nan 0.000 0.447 168 H N -1.327 117.674 119.070 -0.114 0.000 2.674 168 H HA 0.277 4.833 4.556 -0.000 0.000 0.274 168 H C 1.362 176.452 175.328 -0.397 0.000 1.121 168 H CA -0.088 55.783 56.048 -0.294 0.000 1.132 168 H CB 0.944 30.426 29.762 -0.467 0.000 1.606 168 H HN 0.463 nan 8.280 nan 0.000 0.558 169 K N 1.116 121.497 120.400 -0.031 0.000 2.366 169 K HA -0.207 4.113 4.320 -0.000 0.000 0.202 169 K C 0.453 177.067 176.600 0.022 0.000 1.045 169 K CA 1.729 58.075 56.287 0.099 0.000 0.934 169 K CB 0.135 32.686 32.500 0.086 0.000 0.746 169 K HN 0.403 nan 8.250 nan 0.000 0.470 170 D N -0.453 119.907 120.400 -0.067 0.000 2.110 170 D HA -0.120 4.520 4.640 -0.000 0.000 0.202 170 D C 1.859 178.121 176.300 -0.064 0.000 0.975 170 D CA 1.032 55.003 54.000 -0.049 0.000 0.839 170 D CB -0.305 40.460 40.800 -0.058 0.000 0.996 170 D HN 0.180 nan 8.370 nan 0.000 0.464 171 S N -0.266 115.341 115.700 -0.155 0.000 2.400 171 S HA -0.185 4.285 4.470 -0.000 0.000 0.232 171 S C 1.993 176.546 174.600 -0.078 0.000 1.025 171 S CA 0.972 59.081 58.200 -0.150 0.000 0.993 171 S CB -0.290 62.771 63.200 -0.232 0.000 0.808 171 S HN 0.157 nan 8.310 nan 0.000 0.478 172 Y N 2.086 122.392 120.300 0.010 0.000 2.109 172 Y HA -0.055 4.495 4.550 -0.000 0.000 0.285 172 Y C 3.237 179.127 175.900 -0.016 0.000 1.131 172 Y CA 1.448 59.538 58.100 -0.017 0.000 1.121 172 Y CB -1.675 36.770 38.460 -0.025 0.000 0.987 172 Y HN 0.487 nan 8.280 nan 0.000 0.495 173 T N -1.403 113.247 114.554 0.160 0.000 2.867 173 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 173 T C 1.882 176.619 174.700 0.062 0.000 1.057 173 T CA 1.527 63.678 62.100 0.087 0.000 1.136 173 T CB -0.298 68.609 68.868 0.065 0.000 0.874 173 T HN 0.298 nan 8.240 nan 0.000 0.466 174 K N 1.234 121.663 120.400 0.048 0.000 2.057 174 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 174 K C 2.352 178.984 176.600 0.052 0.000 1.050 174 K CA 1.172 57.481 56.287 0.037 0.000 0.935 174 K CB -0.069 32.440 32.500 0.015 0.000 0.715 174 K HN 0.328 nan 8.250 nan 0.000 0.439 175 K N -0.186 120.252 120.400 0.063 0.000 2.167 175 K HA 0.011 4.331 4.320 -0.000 0.000 0.203 175 K C 2.008 178.669 176.600 0.103 0.000 1.052 175 K CA 0.890 57.225 56.287 0.079 0.000 0.956 175 K CB 0.032 32.578 32.500 0.076 0.000 0.735 175 K HN 0.179 nan 8.250 nan 0.000 0.451 176 A N 1.511 124.380 122.820 0.082 0.000 2.067 176 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 176 A C 1.818 179.472 177.584 0.116 0.000 1.158 176 A CA 1.217 53.298 52.037 0.074 0.000 0.661 176 A CB -0.108 18.906 19.000 0.024 0.000 0.801 176 A HN 0.024 nan 8.150 nan 0.000 0.452 177 K N -0.099 120.358 120.400 0.094 0.000 2.103 177 K HA 0.029 4.349 4.320 -0.000 0.000 0.204 177 K C 2.283 178.942 176.600 0.099 0.000 1.052 177 K CA 1.206 57.544 56.287 0.084 0.000 0.945 177 K CB -0.567 31.968 32.500 0.058 0.000 0.722 177 K HN 0.431 nan 8.250 nan 0.000 0.443 178 A N 0.722 123.606 122.820 0.107 0.000 1.855 178 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 178 A C 2.150 179.811 177.584 0.128 0.000 1.191 178 A CA 1.281 53.378 52.037 0.099 0.000 0.613 178 A CB -0.891 18.165 19.000 0.092 0.000 0.829 178 A HN 0.292 nan 8.150 nan 0.000 0.442 179 F N 0.738 120.706 119.950 0.030 0.000 2.065 179 F HA -0.250 4.277 4.527 0.000 0.000 0.298 179 F C 2.345 178.172 175.800 0.045 0.000 1.112 179 F CA 2.540 60.563 58.000 0.038 0.000 1.212 179 F CB -0.115 38.897 39.000 0.020 0.000 0.975 179 F HN 0.224 nan 8.300 nan 0.000 0.476 180 K N 0.265 120.872 120.400 0.345 0.000 2.063 180 K HA -0.291 4.029 4.320 -0.000 0.000 0.208 180 K C 2.226 178.879 176.600 0.087 0.000 1.048 180 K CA 1.796 58.215 56.287 0.220 0.000 0.928 180 K CB -0.217 32.385 32.500 0.170 0.000 0.713 180 K HN 0.129 nan 8.250 nan 0.000 0.442 181 K N 1.468 121.908 120.400 0.067 0.000 2.002 181 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 181 K C 1.628 178.228 176.600 0.001 0.000 1.048 181 K CA 2.163 58.470 56.287 0.033 0.000 0.930 181 K CB -0.141 32.379 32.500 0.035 0.000 0.714 181 K HN 0.294 nan 8.250 nan 0.000 0.438 182 E N -0.226 119.951 120.200 -0.037 0.000 2.209 182 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 182 E C 1.899 178.450 176.600 -0.082 0.000 0.993 182 E CA 0.981 57.339 56.400 -0.071 0.000 0.819 182 E CB -0.207 29.417 29.700 -0.126 0.000 0.745 182 E HN 0.459 nan 8.360 nan 0.000 0.477 183 A N 1.656 124.413 122.820 -0.105 0.000 1.929 183 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 183 A C 2.023 179.627 177.584 0.033 0.000 1.176 183 A CA 0.955 52.961 52.037 -0.052 0.000 0.628 183 A CB -0.078 18.904 19.000 -0.031 0.000 0.816 183 A HN 0.031 nan 8.150 nan 0.000 0.444 184 E N 0.325 120.546 120.200 0.035 0.000 2.072 184 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 184 E C 2.172 178.805 176.600 0.055 0.000 0.985 184 E CA 1.267 57.697 56.400 0.050 0.000 0.801 184 E CB -0.533 29.190 29.700 0.039 0.000 0.750 184 E HN 0.770 nan 8.360 nan 0.000 0.452 185 Q N 0.336 120.157 119.800 0.036 0.000 2.096 185 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 185 Q C 2.317 178.352 176.000 0.059 0.000 0.982 185 Q CA 1.120 56.942 55.803 0.031 0.000 0.850 185 Q CB -0.260 28.485 28.738 0.010 0.000 0.901 185 Q HN 0.129 nan 8.270 nan 0.000 0.422 186 L N 0.499 121.773 121.223 0.085 0.000 2.056 186 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 186 L C 2.094 179.135 176.870 0.286 0.000 1.078 186 L CA 1.924 56.864 54.840 0.167 0.000 0.749 186 L CB -0.730 41.400 42.059 0.117 0.000 0.901 186 L HN 0.094 nan 8.230 nan 0.000 0.433 187 T N -0.624 114.084 114.554 0.256 0.000 2.708 187 T HA -0.186 4.164 4.350 -0.000 0.000 0.266 187 T C 1.733 176.618 174.700 0.308 0.000 1.037 187 T CA 1.783 64.095 62.100 0.353 0.000 1.146 187 T CB -0.205 68.766 68.868 0.172 0.000 0.865 187 T HN 0.434 nan 8.240 nan 0.000 0.435 188 E N 0.593 120.887 120.200 0.157 0.000 2.077 188 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 188 E C 2.325 178.951 176.600 0.042 0.000 0.989 188 E CA 1.057 57.512 56.400 0.091 0.000 0.800 188 E CB -0.072 29.652 29.700 0.040 0.000 0.746 188 E HN 0.608 nan 8.360 nan 0.000 0.452 189 E N -0.048 120.150 120.200 -0.002 0.000 2.058 189 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 189 E C 1.563 177.924 176.600 -0.399 0.000 0.997 189 E CA 1.240 57.517 56.400 -0.206 0.000 0.801 189 E CB -0.067 29.480 29.700 -0.255 0.000 0.746 189 E HN 0.335 nan 8.360 nan 0.000 0.450 190 Y N 0.476 120.714 120.300 -0.103 0.000 2.420 190 Y HA -0.048 4.502 4.550 0.000 0.000 0.292 190 Y C 2.720 178.674 175.900 0.090 0.000 1.119 190 Y CA 1.436 59.379 58.100 -0.262 0.000 1.229 190 Y CB -0.124 38.041 38.460 -0.491 0.000 1.026 190 Y HN 0.239 nan 8.280 nan 0.000 0.554 191 T N -2.439 112.417 114.554 0.502 0.000 2.929 191 T HA -0.202 4.148 4.350 -0.000 0.000 0.271 191 T C 1.717 176.558 174.700 0.234 0.000 1.085 191 T CA 1.375 63.785 62.100 0.516 0.000 1.125 191 T CB -0.079 68.975 68.868 0.310 0.000 0.874 191 T HN 0.142 nan 8.240 nan 0.000 0.494 192 Q N 1.283 121.118 119.800 0.058 0.000 2.089 192 Q HA 0.187 4.527 4.340 -0.000 0.000 0.195 192 Q C 2.294 178.220 176.000 -0.123 0.000 0.963 192 Q CA 1.311 57.091 55.803 -0.038 0.000 0.834 192 Q CB -0.117 28.561 28.738 -0.099 0.000 0.906 192 Q HN 0.547 nan 8.270 nan 0.000 0.452 193 K N -0.697 119.485 120.400 -0.363 0.000 2.057 193 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 193 K C 1.749 178.190 176.600 -0.265 0.000 1.049 193 K CA 1.170 57.092 56.287 -0.607 0.000 0.931 193 K CB -0.175 31.394 32.500 -1.551 0.000 0.714 193 K HN 0.169 nan 8.250 nan 0.000 0.440 194 F N 1.678 121.617 119.950 -0.018 0.000 2.407 194 F HA -0.027 4.500 4.527 0.000 0.000 0.299 194 F C 1.945 177.815 175.800 0.117 0.000 1.097 194 F CA 0.922 58.997 58.000 0.125 0.000 1.422 194 F CB -0.100 38.981 39.000 0.135 0.000 1.067 194 F HN -0.106 nan 8.300 nan 0.000 0.539 195 K N 0.213 120.754 120.400 0.236 0.000 2.365 195 K HA -0.084 4.236 4.320 -0.000 0.000 0.199 195 K C 1.502 178.176 176.600 0.124 0.000 1.045 195 K CA 0.759 57.144 56.287 0.162 0.000 0.962 195 K CB -0.012 32.555 32.500 0.112 0.000 0.759 195 K HN 0.264 nan 8.250 nan 0.000 0.469 196 K N 0.389 120.861 120.400 0.120 0.000 2.379 196 K HA 0.062 4.382 4.320 -0.000 0.000 0.194 196 K C 0.135 176.808 176.600 0.121 0.000 1.031 196 K CA 0.143 56.490 56.287 0.100 0.000 1.037 196 K CB 0.651 33.200 32.500 0.081 0.000 0.824 196 K HN -0.111 nan 8.250 nan 0.000 0.516 197 V N 1.597 121.616 119.914 0.177 0.000 2.432 197 V HA 0.232 4.352 4.120 -0.000 0.000 0.275 197 V C 1.129 177.305 176.094 0.138 0.000 1.043 197 V CA -0.667 61.731 62.300 0.163 0.000 0.925 197 V CB 1.449 33.419 31.823 0.245 0.000 0.985 197 V HN 0.136 nan 8.190 nan 0.000 0.466 198 R N 2.794 123.351 120.500 0.095 0.000 2.055 198 R HA 0.051 4.391 4.340 -0.000 0.000 0.228 198 R C 1.465 177.820 176.300 0.092 0.000 1.143 198 R CA 1.101 57.250 56.100 0.082 0.000 0.945 198 R CB -0.280 30.055 30.300 0.057 0.000 0.841 198 R HN 0.890 nan 8.270 nan 0.000 0.429 199 S N 1.113 116.866 115.700 0.089 0.000 2.515 199 S HA 0.225 4.695 4.470 -0.000 0.000 0.285 199 S C 0.698 175.374 174.600 0.127 0.000 1.265 199 S CA 0.780 59.039 58.200 0.100 0.000 1.079 199 S CB 0.299 63.552 63.200 0.088 0.000 0.877 199 S HN 0.400 nan 8.310 nan 0.000 0.493 200 K N 2.157 122.632 120.400 0.125 0.000 2.438 200 K HA 0.485 4.805 4.320 -0.000 0.000 0.206 200 K C 0.416 177.121 176.600 0.175 0.000 1.081 200 K CA 0.501 56.864 56.287 0.127 0.000 1.053 200 K CB -0.001 32.558 32.500 0.098 0.000 0.908 200 K HN 0.639 nan 8.250 nan 0.000 0.556 201 T N 1.722 116.394 114.554 0.197 0.000 2.823 201 T HA 0.745 5.095 4.350 -0.000 0.000 0.279 201 T C -0.874 174.080 174.700 0.423 0.000 0.998 201 T CA -0.544 61.708 62.100 0.254 0.000 0.994 201 T CB 0.441 69.363 68.868 0.091 0.000 0.960 201 T HN 0.461 nan 8.240 nan 0.000 0.448 202 F N 0.320 120.341 119.950 0.119 0.000 2.613 202 F HA 0.831 5.358 4.527 0.000 0.000 0.310 202 F C -1.426 174.455 175.800 0.136 0.000 1.085 202 F CA -1.752 56.350 58.000 0.171 0.000 0.945 202 F CB 0.710 39.838 39.000 0.213 0.000 1.298 202 F HN 0.224 nan 8.300 nan 0.000 0.455 203 V N 2.208 122.226 119.914 0.175 0.000 2.378 203 V HA 0.592 4.712 4.120 -0.000 0.000 0.288 203 V C -0.056 176.108 176.094 0.117 0.000 1.016 203 V CA -0.294 62.002 62.300 -0.007 0.000 0.840 203 V CB 1.243 33.068 31.823 0.003 0.000 0.994 203 V HN 1.095 nan 8.190 nan 0.000 0.431 204 T N 1.073 115.645 114.554 0.031 0.000 2.944 204 T HA 0.380 4.730 4.350 -0.000 0.000 0.284 204 T C 0.787 175.559 174.700 0.120 0.000 1.010 204 T CA -0.453 61.740 62.100 0.156 0.000 1.025 204 T CB 1.925 70.916 68.868 0.206 0.000 1.079 204 T HN 0.408 nan 8.240 nan 0.000 0.516 205 Q N 0.622 120.536 119.800 0.190 0.000 2.077 205 Q HA -0.163 4.177 4.340 -0.000 0.000 0.206 205 Q C 0.833 176.949 176.000 0.193 0.000 0.989 205 Q CA 1.872 57.784 55.803 0.182 0.000 0.853 205 Q CB -0.231 28.652 28.738 0.242 0.000 0.907 205 Q HN 0.936 nan 8.270 nan 0.000 0.418 206 H N -4.063 115.039 119.070 0.054 0.000 2.960 206 H HA 0.368 4.924 4.556 0.000 0.000 0.338 206 H C -0.966 174.323 175.328 -0.064 0.000 1.261 206 H CA -0.467 55.570 56.048 -0.018 0.000 1.136 206 H CB 0.462 30.204 29.762 -0.034 0.000 1.875 206 H HN -0.128 nan 8.280 nan 0.000 0.550 207 T N 1.643 116.131 114.554 -0.109 0.000 3.859 207 T HA 0.358 4.708 4.350 -0.000 0.000 0.251 207 T C 0.896 175.284 174.700 -0.520 0.000 1.079 207 T CA 0.564 62.530 62.100 -0.223 0.000 1.151 207 T CB -0.819 68.003 68.868 -0.076 0.000 1.173 207 T HN 0.638 nan 8.240 nan 0.000 0.885 208 A N 1.504 123.771 122.820 -0.922 0.000 2.508 208 A HA 0.457 4.777 4.320 -0.000 0.000 0.250 208 A C 0.644 177.473 177.584 -1.258 0.000 1.208 208 A CA -0.325 50.736 52.037 -1.628 0.000 0.960 208 A CB 0.271 18.185 19.000 -1.809 0.000 1.099 208 A HN 0.627 nan 8.150 nan 0.000 0.542 209 F N 0.459 120.212 119.950 -0.329 0.000 2.855 209 F HA 0.136 4.663 4.527 -0.000 0.000 0.317 209 F C 1.992 177.744 175.800 -0.079 0.000 1.169 209 F CA 0.371 58.300 58.000 -0.118 0.000 1.299 209 F CB 0.364 39.397 39.000 0.055 0.000 0.962 209 F HN 0.219 nan 8.300 nan 0.000 0.506 210 S N -0.823 114.822 115.700 -0.091 0.000 2.368 210 S HA -0.249 4.221 4.470 -0.000 0.000 0.225 210 S C 1.715 176.208 174.600 -0.179 0.000 1.030 210 S CA 1.344 59.430 58.200 -0.189 0.000 0.999 210 S CB -0.689 62.298 63.200 -0.356 0.000 0.844 210 S HN 0.437 nan 8.310 nan 0.000 0.459 211 Y N 1.369 121.664 120.300 -0.008 0.000 2.286 211 Y HA 0.258 4.808 4.550 -0.000 0.000 0.293 211 Y C 2.388 178.300 175.900 0.019 0.000 1.124 211 Y CA 0.593 58.686 58.100 -0.011 0.000 1.178 211 Y CB -0.495 37.941 38.460 -0.040 0.000 1.010 211 Y HN 0.264 nan 8.280 nan 0.000 0.536 212 L N -0.320 121.055 121.223 0.253 0.000 2.056 212 L HA -0.148 4.191 4.340 -0.000 0.000 0.207 212 L C 2.451 179.501 176.870 0.300 0.000 1.078 212 L CA 1.593 56.615 54.840 0.303 0.000 0.749 212 L CB -0.474 41.814 42.059 0.382 0.000 0.901 212 L HN 0.190 nan 8.230 nan 0.000 0.433 213 A N -0.324 122.661 122.820 0.274 0.000 1.933 213 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 213 A C 2.360 180.006 177.584 0.103 0.000 1.175 213 A CA 1.891 54.075 52.037 0.245 0.000 0.628 213 A CB -0.483 18.685 19.000 0.281 0.000 0.814 213 A HN 0.459 nan 8.150 nan 0.000 0.444 214 K N -0.713 119.714 120.400 0.046 0.000 2.026 214 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 214 K C 2.326 178.890 176.600 -0.060 0.000 1.048 214 K CA 1.561 57.843 56.287 -0.008 0.000 0.929 214 K CB -0.163 32.327 32.500 -0.016 0.000 0.713 214 K HN 0.419 nan 8.250 nan 0.000 0.439 215 R N -0.573 119.837 120.500 -0.151 0.000 2.237 215 R HA -0.080 4.260 4.340 -0.000 0.000 0.219 215 R C 0.541 176.483 176.300 -0.597 0.000 1.080 215 R CA 1.064 56.925 56.100 -0.398 0.000 0.995 215 R CB 0.121 30.068 30.300 -0.588 0.000 0.875 215 R HN 0.107 nan 8.270 nan 0.000 0.462 216 F N -0.722 119.223 119.950 -0.008 0.000 2.654 216 F HA 0.375 4.902 4.527 -0.000 0.000 0.303 216 F C 1.074 176.842 175.800 -0.053 0.000 1.099 216 F CA 0.081 58.062 58.000 -0.032 0.000 1.270 216 F CB 1.125 39.994 39.000 -0.219 0.000 1.024 216 F HN 0.107 nan 8.300 nan 0.000 0.548 217 G N 1.558 110.397 108.800 0.065 0.000 2.246 217 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.273 217 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.273 217 G C -0.185 174.747 174.900 0.053 0.000 1.055 217 G CA 0.188 45.324 45.100 0.060 0.000 0.851 217 G HN 0.341 nan 8.290 nan 0.000 0.500 218 L N -1.638 119.613 121.223 0.047 0.000 2.298 218 L HA 0.781 5.121 4.340 -0.000 0.000 0.268 218 L C 0.477 177.419 176.870 0.119 0.000 1.010 218 L CA -1.227 53.664 54.840 0.084 0.000 0.812 218 L CB 1.636 43.728 42.059 0.055 0.000 1.331 218 L HN -0.006 nan 8.230 nan 0.000 0.450 219 K N 1.024 121.512 120.400 0.146 0.000 2.397 219 K HA 0.495 4.815 4.320 -0.000 0.000 0.253 219 K C -1.418 175.114 176.600 -0.114 0.000 0.932 219 K CA -0.809 55.486 56.287 0.015 0.000 0.795 219 K CB 2.314 34.788 32.500 -0.043 0.000 1.159 219 K HN 0.470 nan 8.250 nan 0.000 0.424 220 Q N 1.662 121.254 119.800 -0.347 0.000 2.394 220 Q HA 0.687 5.027 4.340 -0.000 0.000 0.273 220 Q C -1.564 174.127 176.000 -0.514 0.000 1.089 220 Q CA -1.065 54.261 55.803 -0.794 0.000 0.812 220 Q CB 1.929 30.033 28.738 -1.057 0.000 1.353 220 Q HN 0.432 nan 8.270 nan 0.000 0.438 221 L N 0.927 121.810 121.223 -0.567 0.000 2.409 221 L HA 0.893 5.233 4.340 -0.000 0.000 0.272 221 L C -0.624 176.018 176.870 -0.379 0.000 0.980 221 L CA -0.141 54.367 54.840 -0.554 0.000 0.826 221 L CB 2.210 43.647 42.059 -1.038 0.000 1.268 221 L HN 0.858 nan 8.230 nan 0.000 0.407 222 G N 4.481 113.119 108.800 -0.269 0.000 2.348 222 G HA2 0.432 4.392 3.960 -0.000 0.000 0.312 222 G HA3 0.432 4.392 3.960 -0.000 0.000 0.312 222 G C 0.747 175.579 174.900 -0.114 0.000 1.126 222 G CA -0.481 44.530 45.100 -0.149 0.000 0.865 222 G HN 0.798 nan 8.290 nan 0.000 0.474 223 I N 0.614 121.153 120.570 -0.052 0.000 2.315 223 I HA -0.077 4.093 4.170 -0.000 0.000 0.248 223 I C 1.355 177.464 176.117 -0.013 0.000 1.117 223 I CA 0.970 62.251 61.300 -0.032 0.000 1.404 223 I CB 0.031 38.034 38.000 0.006 0.000 1.071 223 I HN 0.257 nan 8.210 nan 0.000 0.419 224 S N -0.493 115.220 115.700 0.023 0.000 2.664 224 S HA 0.580 5.050 4.470 -0.000 0.000 0.304 224 S C 0.374 174.994 174.600 0.033 0.000 1.099 224 S CA -0.516 57.700 58.200 0.026 0.000 1.003 224 S CB 1.840 65.062 63.200 0.037 0.000 1.092 224 S HN 0.315 nan 8.310 nan 0.000 0.525 225 G N 0.699 109.506 108.800 0.011 0.000 2.468 225 G HA2 0.232 4.191 3.960 -0.000 0.000 0.264 225 G HA3 0.232 4.191 3.960 -0.000 0.000 0.264 225 G C 1.036 175.981 174.900 0.075 0.000 1.460 225 G CA -0.449 44.660 45.100 0.014 0.000 1.060 225 G HN 0.603 nan 8.290 nan 0.000 0.543 226 I N -0.342 120.273 120.570 0.075 0.000 2.315 226 I HA -0.093 4.077 4.170 -0.000 0.000 0.251 226 I C 1.622 177.779 176.117 0.068 0.000 1.125 226 I CA 1.376 62.790 61.300 0.190 0.000 1.392 226 I CB -0.806 37.273 38.000 0.132 0.000 1.065 226 I HN 0.263 nan 8.210 nan 0.000 0.424 227 S N -0.248 115.339 115.700 -0.189 0.000 2.537 227 S HA 0.386 4.856 4.470 -0.000 0.000 0.301 227 S C -1.856 172.495 174.600 -0.414 0.000 1.092 227 S CA -1.410 56.439 58.200 -0.585 0.000 1.048 227 S CB 1.980 64.995 63.200 -0.308 0.000 1.053 227 S HN -0.185 nan 8.310 nan 0.000 0.501 228 P HA 0.026 nan 4.420 nan 0.000 0.228 228 P C 0.652 177.861 177.300 -0.151 0.000 1.151 228 P CA 0.768 63.647 63.100 -0.368 0.000 0.770 228 P CB 0.152 31.635 31.700 -0.363 0.000 0.786 229 E N -0.285 119.840 120.200 -0.124 0.000 2.216 229 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 229 E C 0.614 177.189 176.600 -0.042 0.000 0.988 229 E CA 0.472 56.840 56.400 -0.055 0.000 0.834 229 E CB -0.163 29.521 29.700 -0.027 0.000 0.772 229 E HN 0.488 nan 8.360 nan 0.000 0.479 230 Q N 1.966 121.734 119.800 -0.054 0.000 3.004 230 Q HA 0.075 4.415 4.340 -0.000 0.000 0.256 230 Q C -0.702 175.284 176.000 -0.023 0.000 1.387 230 Q CA 0.163 55.948 55.803 -0.031 0.000 0.962 230 Q CB -0.098 28.621 28.738 -0.030 0.000 1.676 230 Q HN 0.193 nan 8.270 nan 0.000 0.568 231 E N 3.038 123.228 120.200 -0.016 0.000 2.366 231 E HA 0.169 4.519 4.350 -0.000 0.000 0.266 231 E C -1.993 174.604 176.600 -0.006 0.000 1.051 231 E CA -1.736 54.659 56.400 -0.008 0.000 0.884 231 E CB 0.353 30.052 29.700 -0.003 0.000 1.006 231 E HN 0.275 nan 8.360 nan 0.000 0.417 232 P HA 0.004 nan 4.420 nan 0.000 0.277 232 P C -0.635 176.664 177.300 -0.000 0.000 1.240 232 P CA -0.377 62.720 63.100 -0.005 0.000 0.798 232 P CB 1.106 32.802 31.700 -0.007 0.000 0.979 233 S N 1.707 117.407 115.700 -0.000 0.000 2.681 233 S HA 0.307 4.777 4.470 -0.000 0.000 0.270 233 S C -1.746 172.858 174.600 0.005 0.000 1.209 233 S CA -1.126 57.075 58.200 0.003 0.000 0.988 233 S CB 0.064 63.265 63.200 0.002 0.000 1.006 233 S HN 0.224 nan 8.310 nan 0.000 0.558 234 P HA -0.096 nan 4.420 nan 0.000 0.218 234 P C 1.616 178.922 177.300 0.010 0.000 1.148 234 P CA 1.045 64.151 63.100 0.009 0.000 0.822 234 P CB 0.007 31.712 31.700 0.009 0.000 0.784 235 R N 0.490 120.995 120.500 0.008 0.000 2.070 235 R HA -0.171 4.169 4.340 -0.000 0.000 0.233 235 R C 2.161 178.468 176.300 0.012 0.000 1.137 235 R CA 1.750 57.856 56.100 0.010 0.000 0.945 235 R CB -0.602 29.702 30.300 0.008 0.000 0.845 235 R HN 0.212 nan 8.270 nan 0.000 0.430 236 Q N 0.308 120.113 119.800 0.007 0.000 2.224 236 Q HA -0.121 4.219 4.340 -0.000 0.000 0.203 236 Q C 2.265 178.269 176.000 0.007 0.000 0.970 236 Q CA 1.044 56.850 55.803 0.005 0.000 0.865 236 Q CB -0.062 28.673 28.738 -0.005 0.000 0.922 236 Q HN 0.421 nan 8.270 nan 0.000 0.445 237 L N 0.719 121.948 121.223 0.009 0.000 2.093 237 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 237 L C 2.233 179.117 176.870 0.023 0.000 1.085 237 L CA 1.298 56.146 54.840 0.013 0.000 0.755 237 L CB -0.223 41.845 42.059 0.014 0.000 0.904 237 L HN 0.158 nan 8.230 nan 0.000 0.435 238 K N 0.034 120.448 120.400 0.024 0.000 2.057 238 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 238 K C 1.963 178.590 176.600 0.045 0.000 1.050 238 K CA 1.303 57.608 56.287 0.031 0.000 0.935 238 K CB -0.066 32.449 32.500 0.024 0.000 0.715 238 K HN 0.341 nan 8.250 nan 0.000 0.439 239 E N 0.694 120.921 120.200 0.045 0.000 2.110 239 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 239 E C 1.979 178.643 176.600 0.107 0.000 0.988 239 E CA 1.049 57.491 56.400 0.070 0.000 0.804 239 E CB -0.168 29.563 29.700 0.052 0.000 0.745 239 E HN 0.328 nan 8.360 nan 0.000 0.458 240 I N 1.185 121.793 120.570 0.064 0.000 2.286 240 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 240 I C 2.438 178.633 176.117 0.130 0.000 1.104 240 I CA 1.107 62.443 61.300 0.059 0.000 1.397 240 I CB -0.303 37.691 38.000 -0.010 0.000 1.072 240 I HN 0.064 nan 8.210 nan 0.000 0.417 241 Q N 0.544 120.398 119.800 0.090 0.000 2.170 241 Q HA -0.205 4.135 4.340 -0.000 0.000 0.203 241 Q C 1.589 177.652 176.000 0.105 0.000 0.976 241 Q CA 1.309 57.163 55.803 0.087 0.000 0.858 241 Q CB -0.132 28.637 28.738 0.052 0.000 0.907 241 Q HN 0.481 nan 8.270 nan 0.000 0.433 242 D N -0.021 120.444 120.400 0.109 0.000 2.224 242 D HA -0.107 4.533 4.640 -0.000 0.000 0.205 242 D C 1.451 177.825 176.300 0.123 0.000 0.965 242 D CA 0.621 54.672 54.000 0.085 0.000 0.852 242 D CB -0.079 40.760 40.800 0.065 0.000 0.947 242 D HN 0.140 nan 8.370 nan 0.000 0.494 243 F N 1.372 121.359 119.950 0.063 0.000 2.128 243 F HA -0.160 4.367 4.527 -0.000 0.000 0.295 243 F C 2.142 178.046 175.800 0.173 0.000 1.100 243 F CA 0.886 58.980 58.000 0.156 0.000 1.260 243 F CB -0.330 38.759 39.000 0.148 0.000 1.009 243 F HN -0.246 nan 8.300 nan 0.000 0.476 244 V N 0.838 121.009 119.914 0.428 0.000 2.392 244 V HA -0.316 3.804 4.120 -0.000 0.000 0.249 244 V C 2.311 178.472 176.094 0.111 0.000 1.059 244 V CA 2.250 64.717 62.300 0.278 0.000 1.051 244 V CB -0.719 31.214 31.823 0.183 0.000 0.658 244 V HN 0.306 nan 8.190 nan 0.000 0.455 245 K N -0.270 120.163 120.400 0.056 0.000 2.076 245 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 245 K C 2.252 178.803 176.600 -0.082 0.000 1.051 245 K CA 1.332 57.614 56.287 -0.008 0.000 0.949 245 K CB -0.137 32.357 32.500 -0.010 0.000 0.726 245 K HN 0.548 nan 8.250 nan 0.000 0.443 246 E N 0.394 120.495 120.200 -0.164 0.000 2.031 246 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 246 E C 1.293 177.615 176.600 -0.462 0.000 0.994 246 E CA 1.363 57.549 56.400 -0.357 0.000 0.800 246 E CB -0.038 29.344 29.700 -0.530 0.000 0.752 246 E HN 0.321 nan 8.360 nan 0.000 0.447 247 Y N 0.358 120.486 120.300 -0.286 0.000 2.529 247 Y HA 0.091 4.641 4.550 -0.000 0.000 0.290 247 Y C 0.713 176.542 175.900 -0.118 0.000 1.177 247 Y CA 0.704 58.648 58.100 -0.261 0.000 1.305 247 Y CB -0.202 37.971 38.460 -0.478 0.000 1.047 247 Y HN 0.162 nan 8.280 nan 0.000 0.522 248 N N -0.123 118.583 118.700 0.010 0.000 2.740 248 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 248 N C -1.132 174.416 175.510 0.063 0.000 1.062 248 N CA 0.392 53.457 53.050 0.024 0.000 0.704 248 N CB -1.282 37.208 38.487 0.006 0.000 0.968 248 N HN -0.012 nan 8.380 nan 0.000 0.547 249 V N 1.146 121.122 119.914 0.103 0.000 2.637 249 V HA 0.054 4.174 4.120 -0.000 0.000 0.296 249 V C 1.476 177.601 176.094 0.050 0.000 1.046 249 V CA 0.446 62.815 62.300 0.115 0.000 1.066 249 V CB 1.429 33.365 31.823 0.188 0.000 0.968 249 V HN 0.270 nan 8.190 nan 0.000 0.483 250 K N 2.092 122.501 120.400 0.015 0.000 2.413 250 K HA 0.266 4.586 4.320 -0.000 0.000 0.204 250 K C -0.104 176.435 176.600 -0.101 0.000 1.041 250 K CA -0.019 56.249 56.287 -0.031 0.000 1.082 250 K CB 1.012 33.497 32.500 -0.025 0.000 0.871 250 K HN 0.663 nan 8.250 nan 0.000 0.535 251 T N 1.941 116.404 114.554 -0.152 0.000 2.991 251 T HA 0.461 4.811 4.350 -0.000 0.000 0.303 251 T C -0.526 173.929 174.700 -0.408 0.000 1.015 251 T CA -0.485 61.395 62.100 -0.365 0.000 1.007 251 T CB 1.713 70.212 68.868 -0.614 0.000 1.034 251 T HN 0.016 nan 8.240 nan 0.000 0.446 252 I N 3.348 123.696 120.570 -0.370 0.000 2.328 252 I HA 0.371 4.541 4.170 -0.000 0.000 0.287 252 I C -0.728 175.225 176.117 -0.274 0.000 1.012 252 I CA -0.745 60.419 61.300 -0.226 0.000 1.195 252 I CB 0.857 38.780 38.000 -0.129 0.000 1.350 252 I HN 0.548 nan 8.210 nan 0.000 0.464 253 F N 5.495 125.450 119.950 0.008 0.000 2.464 253 F HA 0.388 4.915 4.527 -0.000 0.000 0.353 253 F C 1.097 176.919 175.800 0.037 0.000 1.191 253 F CA -0.235 57.771 58.000 0.010 0.000 1.147 253 F CB 0.339 39.340 39.000 0.002 0.000 1.294 253 F HN 0.488 nan 8.300 nan 0.000 0.583 254 A N 3.782 126.709 122.820 0.178 0.000 2.292 254 A HA 0.596 4.916 4.320 -0.000 0.000 0.265 254 A C 0.067 177.775 177.584 0.206 0.000 1.133 254 A CA -0.426 51.707 52.037 0.160 0.000 0.807 254 A CB 0.396 19.464 19.000 0.114 0.000 1.102 254 A HN 0.753 nan 8.150 nan 0.000 0.502 255 E N -1.058 119.259 120.200 0.195 0.000 2.383 255 E HA 0.348 4.698 4.350 -0.000 0.000 0.275 255 E C -1.092 175.604 176.600 0.161 0.000 0.918 255 E CA -0.792 55.731 56.400 0.204 0.000 0.764 255 E CB 1.229 31.089 29.700 0.267 0.000 1.252 255 E HN 0.438 nan 8.360 nan 0.000 0.449 256 D N 1.426 121.910 120.400 0.141 0.000 2.144 256 D HA -0.198 4.442 4.640 -0.000 0.000 0.199 256 D C 1.815 178.177 176.300 0.103 0.000 0.984 256 D CA 1.953 56.017 54.000 0.107 0.000 0.834 256 D CB -0.685 40.166 40.800 0.086 0.000 0.955 256 D HN 0.744 nan 8.370 nan 0.000 0.465 257 N N 0.702 119.476 118.700 0.123 0.000 2.635 257 N HA 0.063 4.803 4.740 -0.000 0.000 0.191 257 N C 0.762 176.327 175.510 0.093 0.000 1.155 257 N CA 1.048 54.164 53.050 0.111 0.000 0.927 257 N CB 0.017 38.589 38.487 0.142 0.000 0.976 257 N HN 0.179 nan 8.380 nan 0.000 0.448 258 V N -1.929 118.044 119.914 0.099 0.000 3.048 258 V HA 0.394 4.514 4.120 -0.000 0.000 0.303 258 V C -1.284 174.860 176.094 0.084 0.000 1.214 258 V CA -1.292 61.056 62.300 0.080 0.000 0.984 258 V CB 1.720 33.586 31.823 0.073 0.000 1.054 258 V HN 0.311 nan 8.190 nan 0.000 0.430 259 N N 6.145 124.884 118.700 0.066 0.000 2.365 259 N HA 0.154 4.894 4.740 -0.000 0.000 0.265 259 N C -1.603 173.961 175.510 0.089 0.000 1.288 259 N CA -0.411 52.679 53.050 0.067 0.000 0.869 259 N CB 1.489 40.004 38.487 0.048 0.000 1.071 259 N HN 0.729 nan 8.380 nan 0.000 0.480 260 P HA 0.012 nan 4.420 nan 0.000 0.253 260 P C 0.940 178.369 177.300 0.215 0.000 1.260 260 P CA 0.243 63.452 63.100 0.180 0.000 0.800 260 P CB 0.372 32.223 31.700 0.252 0.000 1.162 261 K N 1.160 121.631 120.400 0.118 0.000 2.020 261 K HA -0.176 4.144 4.320 -0.000 0.000 0.212 261 K C 2.022 178.685 176.600 0.106 0.000 1.050 261 K CA 1.525 57.863 56.287 0.086 0.000 0.929 261 K CB -0.623 31.902 32.500 0.042 0.000 0.714 261 K HN 0.113 nan 8.250 nan 0.000 0.443 262 I N 0.075 120.694 120.570 0.082 0.000 2.252 262 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 262 I C 2.145 178.303 176.117 0.069 0.000 1.102 262 I CA 1.536 62.875 61.300 0.065 0.000 1.385 262 I CB -0.286 37.742 38.000 0.047 0.000 1.064 262 I HN 0.304 nan 8.210 nan 0.000 0.414 263 A N 0.333 123.200 122.820 0.078 0.000 1.917 263 A HA -0.316 4.004 4.320 -0.000 0.000 0.219 263 A C 1.996 179.573 177.584 -0.011 0.000 1.182 263 A CA 2.285 54.342 52.037 0.034 0.000 0.633 263 A CB -1.268 17.755 19.000 0.039 0.000 0.819 263 A HN 0.655 nan 8.150 nan 0.000 0.448 264 H N -0.791 118.287 119.070 0.013 0.000 2.423 264 H HA 0.152 4.708 4.556 -0.000 0.000 0.297 264 H C 2.421 177.752 175.328 0.005 0.000 1.075 264 H CA 1.372 57.424 56.048 0.006 0.000 1.342 264 H CB -0.099 29.668 29.762 0.008 0.000 1.395 264 H HN 0.525 nan 8.280 nan 0.000 0.530 265 A N 0.708 123.602 122.820 0.124 0.000 1.877 265 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 265 A C 2.328 179.936 177.584 0.041 0.000 1.186 265 A CA 1.596 53.676 52.037 0.071 0.000 0.620 265 A CB -0.749 18.285 19.000 0.056 0.000 0.822 265 A HN 0.370 nan 8.150 nan 0.000 0.443 266 I N -0.151 120.436 120.570 0.029 0.000 2.208 266 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 266 I C 2.978 179.097 176.117 0.003 0.000 1.097 266 I CA 1.059 62.368 61.300 0.016 0.000 1.363 266 I CB -0.452 37.555 38.000 0.011 0.000 1.051 266 I HN 0.376 nan 8.210 nan 0.000 0.413 267 A N 1.134 123.941 122.820 -0.022 0.000 1.883 267 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 267 A C 2.342 179.918 177.584 -0.014 0.000 1.186 267 A CA 1.818 53.826 52.037 -0.047 0.000 0.624 267 A CB -0.498 18.428 19.000 -0.122 0.000 0.822 267 A HN 0.348 nan 8.150 nan 0.000 0.444 268 K N 0.215 120.623 120.400 0.014 0.000 2.057 268 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 268 K C 2.337 178.947 176.600 0.015 0.000 1.049 268 K CA 1.683 57.984 56.287 0.023 0.000 0.931 268 K CB -0.252 32.273 32.500 0.040 0.000 0.714 268 K HN 0.671 nan 8.250 nan 0.000 0.440 269 S N 0.237 115.947 115.700 0.017 0.000 2.461 269 S HA -0.075 4.395 4.470 -0.000 0.000 0.228 269 S C 1.824 176.432 174.600 0.013 0.000 1.005 269 S CA 1.254 59.463 58.200 0.015 0.000 0.942 269 S CB -0.265 62.946 63.200 0.019 0.000 0.776 269 S HN 0.370 nan 8.310 nan 0.000 0.514 270 T N -3.127 111.434 114.554 0.011 0.000 3.085 270 T HA 0.532 4.882 4.350 -0.000 0.000 0.264 270 T C 1.279 175.981 174.700 0.004 0.000 1.019 270 T CA 0.348 62.456 62.100 0.013 0.000 0.910 270 T CB -0.029 68.855 68.868 0.025 0.000 1.059 270 T HN 1.138 nan 8.240 nan 0.000 0.542 271 G N 0.988 109.787 108.800 -0.002 0.000 2.198 271 G HA2 0.090 4.050 3.960 -0.000 0.000 0.257 271 G HA3 0.090 4.050 3.960 -0.000 0.000 0.257 271 G C 0.166 175.054 174.900 -0.020 0.000 1.042 271 G CA -0.068 45.027 45.100 -0.008 0.000 0.791 271 G HN 1.206 nan 8.290 nan 0.000 0.502 272 A N -0.824 121.977 122.820 -0.032 0.000 2.346 272 A HA 0.921 5.241 4.320 -0.000 0.000 0.313 272 A C 0.191 177.724 177.584 -0.084 0.000 1.140 272 A CA -0.617 51.385 52.037 -0.059 0.000 0.826 272 A CB 1.254 20.214 19.000 -0.067 0.000 1.332 272 A HN 0.361 nan 8.150 nan 0.000 0.457 273 K N -0.050 120.279 120.400 -0.118 0.000 2.156 273 K HA 0.617 4.937 4.320 -0.000 0.000 0.250 273 K C -1.242 175.227 176.600 -0.218 0.000 0.955 273 K CA -0.731 55.475 56.287 -0.135 0.000 0.855 273 K CB 2.104 34.542 32.500 -0.103 0.000 1.101 273 K HN 0.349 nan 8.250 nan 0.000 0.434 274 V N 3.057 122.818 119.914 -0.255 0.000 2.481 274 V HA 0.317 4.437 4.120 -0.000 0.000 0.286 274 V C -0.051 175.933 176.094 -0.184 0.000 1.042 274 V CA -0.484 61.630 62.300 -0.309 0.000 0.928 274 V CB 1.165 32.641 31.823 -0.579 0.000 0.986 274 V HN 0.657 nan 8.190 nan 0.000 0.462 275 K N 1.946 122.244 120.400 -0.169 0.000 2.399 275 K HA 0.632 4.952 4.320 -0.000 0.000 0.260 275 K C -0.798 175.894 176.600 0.153 0.000 1.049 275 K CA -0.757 55.520 56.287 -0.016 0.000 0.890 275 K CB 2.088 34.565 32.500 -0.039 0.000 1.430 275 K HN 0.551 nan 8.250 nan 0.000 0.459 276 T N 1.643 116.332 114.554 0.224 0.000 2.779 276 T HA 0.449 4.799 4.350 -0.000 0.000 0.280 276 T C -0.806 174.018 174.700 0.205 0.000 0.987 276 T CA -0.607 61.626 62.100 0.222 0.000 0.966 276 T CB 0.610 69.559 68.868 0.135 0.000 0.933 276 T HN 0.171 nan 8.240 nan 0.000 0.442 277 L N 3.400 124.713 121.223 0.151 0.000 2.415 277 L HA 0.498 4.838 4.340 -0.000 0.000 0.268 277 L C -0.126 176.809 176.870 0.109 0.000 0.984 277 L CA -0.447 54.317 54.840 -0.126 0.000 0.853 277 L CB 1.658 43.311 42.059 -0.677 0.000 1.215 277 L HN 0.661 nan 8.230 nan 0.000 0.419 278 S N 6.288 122.086 115.700 0.165 0.000 2.489 278 S HA 0.478 4.948 4.470 -0.000 0.000 0.277 278 S C -1.573 173.314 174.600 0.478 0.000 1.230 278 S CA -1.084 57.293 58.200 0.295 0.000 1.053 278 S CB 1.156 64.458 63.200 0.170 0.000 0.955 278 S HN 0.543 nan 8.310 nan 0.000 0.488 279 P HA 0.175 nan 4.420 nan 0.000 0.255 279 P C 0.309 177.900 177.300 0.485 0.000 1.301 279 P CA 0.086 63.307 63.100 0.201 0.000 0.817 279 P CB -0.413 31.222 31.700 -0.109 0.000 1.259 280 L N -0.654 120.815 121.223 0.410 0.000 3.843 280 L HA -0.219 4.121 4.340 -0.000 0.000 0.411 280 L C 1.145 178.279 176.870 0.440 0.000 1.205 280 L CA 0.534 55.620 54.840 0.410 0.000 0.945 280 L CB -1.980 40.368 42.059 0.481 0.000 1.929 280 L HN 0.175 nan 8.230 nan 0.000 0.934 281 E N -0.390 120.075 120.200 0.442 0.000 2.442 281 E HA 0.299 4.649 4.350 -0.000 0.000 0.195 281 E C 0.977 177.794 176.600 0.362 0.000 1.030 281 E CA 0.630 57.323 56.400 0.487 0.000 0.869 281 E CB 0.383 30.390 29.700 0.511 0.000 0.857 281 E HN 0.586 nan 8.360 nan 0.000 0.505 282 A N 1.124 124.076 122.820 0.220 0.000 2.386 282 A HA 0.656 4.976 4.320 -0.000 0.000 0.311 282 A C -0.505 177.039 177.584 -0.067 0.000 1.068 282 A CA -0.642 51.455 52.037 0.101 0.000 0.743 282 A CB 1.246 20.292 19.000 0.076 0.000 1.258 282 A HN 0.107 nan 8.150 nan 0.000 0.429 283 A N 3.242 125.993 122.820 -0.116 0.000 2.537 283 A HA 0.491 4.811 4.320 -0.000 0.000 0.260 283 A C -2.193 175.191 177.584 -0.333 0.000 1.082 283 A CA -0.421 51.404 52.037 -0.353 0.000 0.765 283 A CB -0.978 17.931 19.000 -0.151 0.000 1.019 283 A HN 0.543 nan 8.150 nan 0.000 0.507 284 P HA 0.178 nan 4.420 nan 0.000 0.271 284 P C 0.099 177.303 177.300 -0.160 0.000 1.218 284 P CA -0.104 62.837 63.100 -0.264 0.000 0.780 284 P CB 0.746 32.273 31.700 -0.290 0.000 0.901 285 S N 1.004 116.653 115.700 -0.085 0.000 2.576 285 S HA 0.548 5.018 4.470 -0.000 0.000 0.276 285 S C 0.565 175.145 174.600 -0.035 0.000 1.339 285 S CA 0.097 58.268 58.200 -0.048 0.000 1.039 285 S CB 0.024 63.208 63.200 -0.026 0.000 0.902 285 S HN 0.988 nan 8.310 nan 0.000 0.516 286 G N 1.853 110.643 108.800 -0.016 0.000 2.730 286 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.686 286 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.686 286 G C -0.883 174.027 174.900 0.017 0.000 1.343 286 G CA -0.548 44.552 45.100 0.001 0.000 0.826 286 G HN 1.239 nan 8.290 nan 0.000 0.582 287 N N 0.254 118.975 118.700 0.035 0.000 3.228 287 N HA 0.439 5.179 4.740 -0.000 0.000 0.289 287 N C 0.011 175.564 175.510 0.072 0.000 1.419 287 N CA -0.401 52.687 53.050 0.063 0.000 1.088 287 N CB 1.239 39.765 38.487 0.065 0.000 1.357 287 N HN 0.711 nan 8.380 nan 0.000 0.504 288 K N -0.110 120.335 120.400 0.075 0.000 2.132 288 K HA 0.426 4.746 4.320 -0.000 0.000 0.241 288 K C 0.107 176.787 176.600 0.132 0.000 1.000 288 K CA -0.708 55.625 56.287 0.077 0.000 0.911 288 K CB 1.031 33.558 32.500 0.046 0.000 1.093 288 K HN 0.176 nan 8.250 nan 0.000 0.460 289 T N 0.807 115.431 114.554 0.117 0.000 2.828 289 T HA -0.029 4.321 4.350 -0.000 0.000 0.290 289 T C 0.902 175.727 174.700 0.207 0.000 1.019 289 T CA -0.034 62.163 62.100 0.162 0.000 1.031 289 T CB 0.198 69.129 68.868 0.105 0.000 1.001 289 T HN 0.499 nan 8.240 nan 0.000 0.531 290 Y N 1.467 121.878 120.300 0.185 0.000 2.114 290 Y HA -0.151 4.399 4.550 -0.000 0.000 0.282 290 Y C 1.983 177.964 175.900 0.135 0.000 1.165 290 Y CA 1.681 59.905 58.100 0.207 0.000 1.148 290 Y CB -0.507 38.084 38.460 0.218 0.000 0.972 290 Y HN 0.548 nan 8.280 nan 0.000 0.504 291 L N -0.115 121.117 121.223 0.015 0.000 2.201 291 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 291 L C 2.202 179.008 176.870 -0.106 0.000 1.105 291 L CA 1.453 56.217 54.840 -0.126 0.000 0.775 291 L CB -0.479 41.457 42.059 -0.206 0.000 0.913 291 L HN 0.297 nan 8.230 nan 0.000 0.440 292 E N -0.230 119.940 120.200 -0.050 0.000 2.208 292 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 292 E C 1.682 178.251 176.600 -0.052 0.000 0.988 292 E CA 0.545 56.924 56.400 -0.034 0.000 0.828 292 E CB -0.024 29.677 29.700 0.002 0.000 0.763 292 E HN 0.483 nan 8.360 nan 0.000 0.478 293 N N 1.051 119.713 118.700 -0.064 0.000 2.171 293 N HA -0.108 4.632 4.740 -0.000 0.000 0.184 293 N C 1.909 177.348 175.510 -0.117 0.000 1.021 293 N CA 0.582 53.589 53.050 -0.071 0.000 0.854 293 N CB -0.202 38.260 38.487 -0.041 0.000 0.994 293 N HN 0.105 nan 8.380 nan 0.000 0.426 294 L N 2.081 123.182 121.223 -0.203 0.000 2.046 294 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 294 L C 2.407 179.172 176.870 -0.175 0.000 1.077 294 L CA 1.555 56.286 54.840 -0.183 0.000 0.747 294 L CB -0.605 41.313 42.059 -0.235 0.000 0.896 294 L HN 0.058 nan 8.230 nan 0.000 0.432 295 R N -0.480 119.920 120.500 -0.167 0.000 2.083 295 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 295 R C 2.182 178.367 176.300 -0.191 0.000 1.137 295 R CA 1.521 57.505 56.100 -0.193 0.000 0.951 295 R CB -0.467 29.786 30.300 -0.078 0.000 0.851 295 R HN 0.490 nan 8.270 nan 0.000 0.434 296 A N 1.426 124.177 122.820 -0.114 0.000 1.892 296 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 296 A C 1.842 179.358 177.584 -0.113 0.000 1.188 296 A CA 1.861 53.850 52.037 -0.080 0.000 0.631 296 A CB -0.722 18.247 19.000 -0.051 0.000 0.822 296 A HN 0.505 nan 8.150 nan 0.000 0.447 297 N N -0.486 118.129 118.700 -0.142 0.000 2.331 297 N HA -0.072 4.668 4.740 -0.000 0.000 0.180 297 N C 1.398 176.742 175.510 -0.277 0.000 1.019 297 N CA 0.870 53.812 53.050 -0.180 0.000 0.881 297 N CB -0.235 38.170 38.487 -0.136 0.000 0.972 297 N HN 0.269 nan 8.380 nan 0.000 0.435 298 L N 1.951 122.950 121.223 -0.374 0.000 2.191 298 L HA -0.061 4.279 4.340 -0.000 0.000 0.212 298 L C 2.246 178.853 176.870 -0.439 0.000 1.103 298 L CA 1.436 55.916 54.840 -0.600 0.000 0.769 298 L CB -0.760 40.586 42.059 -1.187 0.000 0.908 298 L HN 0.046 nan 8.230 nan 0.000 0.438 299 E N -0.675 119.379 120.200 -0.242 0.000 2.072 299 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 299 E C 2.292 178.920 176.600 0.046 0.000 0.982 299 E CA 1.470 57.899 56.400 0.049 0.000 0.803 299 E CB -0.243 29.500 29.700 0.071 0.000 0.755 299 E HN 0.414 nan 8.360 nan 0.000 0.453 300 V N -0.032 119.861 119.914 -0.035 0.000 2.295 300 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 300 V C 2.444 178.536 176.094 -0.003 0.000 1.049 300 V CA 1.623 63.921 62.300 -0.004 0.000 1.024 300 V CB -0.945 30.874 31.823 -0.006 0.000 0.648 300 V HN 0.150 nan 8.190 nan 0.000 0.447 301 L N -0.017 121.109 121.223 -0.162 0.000 1.990 301 L HA -0.160 4.180 4.340 -0.000 0.000 0.213 301 L C 2.484 179.413 176.870 0.098 0.000 1.072 301 L CA 2.824 57.542 54.840 -0.204 0.000 0.755 301 L CB -1.349 40.442 42.059 -0.446 0.000 0.889 301 L HN 0.577 nan 8.230 nan 0.000 0.432 302 Y N 0.079 120.393 120.300 0.023 0.000 2.097 302 Y HA -0.297 4.253 4.550 -0.000 0.000 0.282 302 Y C 2.584 178.468 175.900 -0.027 0.000 1.152 302 Y CA 2.214 60.266 58.100 -0.080 0.000 1.136 302 Y CB -0.563 37.700 38.460 -0.329 0.000 0.975 302 Y HN 0.336 nan 8.280 nan 0.000 0.498 303 Q N 0.012 119.667 119.800 -0.243 0.000 2.135 303 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 303 Q C 2.097 177.998 176.000 -0.166 0.000 0.981 303 Q CA 1.559 57.188 55.803 -0.291 0.000 0.856 303 Q CB -0.327 28.351 28.738 -0.100 0.000 0.902 303 Q HN 0.591 nan 8.270 nan 0.000 0.425 304 Q N 0.301 120.086 119.800 -0.025 0.000 1.990 304 Q HA 0.001 4.341 4.340 -0.000 0.000 0.200 304 Q C 2.323 178.334 176.000 0.018 0.000 0.980 304 Q CA 0.841 56.670 55.803 0.044 0.000 0.832 304 Q CB -0.497 28.389 28.738 0.247 0.000 0.897 304 Q HN 0.379 nan 8.270 nan 0.000 0.427 305 L N 0.473 121.728 121.223 0.053 0.000 2.447 305 L HA -0.115 4.225 4.340 -0.000 0.000 0.225 305 L C 1.514 178.380 176.870 -0.007 0.000 1.148 305 L CA 0.680 55.561 54.840 0.068 0.000 0.808 305 L CB -0.305 41.846 42.059 0.153 0.000 0.928 305 L HN 0.112 nan 8.230 nan 0.000 0.448 306 K N 0.000 120.323 120.400 -0.128 0.000 2.780 306 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 306 K CA 0.000 56.179 56.287 -0.179 0.000 0.838 306 K CB 0.000 32.255 32.500 -0.408 0.000 1.064 306 K HN 0.000 nan 8.250 nan 0.000 0.543