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 2rhs_1_A DATA FIRST_RESID 87 DATA SEQUENCE NQQLAEETID VTLPSRQISI GSKHPLTRTV EEIEDLFLGL GYEIVDGYEV DATA SEQUENCE EQDYYNFEAL NLPKSHPARD MQDSFYITDE ILMRTHTSPV QARTMEKRNG DATA SEQUENCE QGPVKIICPG KVYRRDSDDA THSHQFTQIE GLVVDKNIKM SDLKGTLELV DATA SEQUENCE AKKLFGADRE IRLRPSYFPF TEPSVEVDVS XXXXXXXXXX XXXXXXWIEI DATA SEQUENCE LGAGMVHPNV LEMAGFDSNE YSGFAFGMGP DRIAMLKYGI EDIRYFYTND DATA SEQUENCE VRFLEQFKAV EDRGE 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 87 N HA 0.000 nan 4.740 nan 0.000 0.220 87 N C 0.000 175.509 175.510 -0.001 0.000 1.280 87 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 87 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 88 Q N 1.636 121.435 119.800 -0.001 0.000 2.376 88 Q HA 0.133 4.471 4.340 -0.004 0.000 0.206 88 Q C 1.666 177.665 176.000 -0.001 0.000 0.921 88 Q CA 0.620 56.422 55.803 -0.001 0.000 0.911 88 Q CB 0.235 28.973 28.738 -0.001 0.000 1.032 88 Q HN 0.399 nan 8.270 nan 0.000 0.510 89 Q N 1.290 121.090 119.800 -0.001 0.000 2.029 89 Q HA -0.148 4.189 4.340 -0.004 0.000 0.209 89 Q C 2.234 178.234 176.000 -0.001 0.000 0.999 89 Q CA 1.628 57.430 55.803 -0.001 0.000 0.857 89 Q CB -0.150 28.587 28.738 -0.001 0.000 0.926 89 Q HN 0.441 nan 8.270 nan 0.000 0.415 90 L N -0.312 120.910 121.223 -0.001 0.000 2.191 90 L HA -0.173 4.164 4.340 -0.004 0.000 0.212 90 L C 2.402 179.271 176.870 -0.001 0.000 1.103 90 L CA 0.953 55.792 54.840 -0.001 0.000 0.769 90 L CB -0.452 41.607 42.059 -0.001 0.000 0.908 90 L HN 0.206 nan 8.230 nan 0.000 0.438 91 A N -0.295 122.525 122.820 -0.001 0.000 1.935 91 A HA -0.100 4.218 4.320 -0.004 0.000 0.214 91 A C 2.099 179.682 177.584 -0.001 0.000 1.178 91 A CA 0.802 52.839 52.037 -0.001 0.000 0.640 91 A CB -0.159 18.840 19.000 -0.001 0.000 0.825 91 A HN 0.322 nan 8.150 nan 0.000 0.447 92 E N 0.094 120.293 120.200 -0.001 0.000 2.358 92 E HA -0.062 4.285 4.350 -0.004 0.000 0.195 92 E C 1.053 177.652 176.600 -0.001 0.000 1.010 92 E CA 0.841 57.241 56.400 -0.001 0.000 0.856 92 E CB 0.060 29.759 29.700 -0.001 0.000 0.795 92 E HN 0.693 nan 8.360 nan 0.000 0.504 93 E N 0.119 120.318 120.200 -0.001 0.000 2.465 93 E HA 0.071 4.418 4.350 -0.004 0.000 0.195 93 E C -0.430 176.169 176.600 -0.002 0.000 1.028 93 E CA -0.081 56.318 56.400 -0.002 0.000 0.899 93 E CB 0.702 30.401 29.700 -0.001 0.000 1.032 93 E HN -0.000 nan 8.360 nan 0.000 0.468 94 T N 2.961 117.514 114.554 -0.002 0.000 2.822 94 T HA 0.047 4.395 4.350 -0.004 0.000 0.288 94 T C 0.559 175.258 174.700 -0.002 0.000 0.991 94 T CA 0.413 62.512 62.100 -0.002 0.000 1.176 94 T CB -0.135 68.732 68.868 -0.002 0.000 0.951 94 T HN 0.216 nan 8.240 nan 0.000 0.526 95 I N 0.159 120.727 120.570 -0.002 0.000 2.676 95 I HA 0.578 4.746 4.170 -0.004 0.000 0.309 95 I C -0.004 176.111 176.117 -0.003 0.000 0.990 95 I CA -1.159 60.140 61.300 -0.003 0.000 1.168 95 I CB 1.342 39.340 38.000 -0.003 0.000 1.343 95 I HN 0.230 nan 8.210 nan 0.000 0.482 96 D N 3.816 124.214 120.400 -0.003 0.000 2.422 96 D HA 0.119 4.756 4.640 -0.004 0.000 0.227 96 D C 1.121 177.419 176.300 -0.004 0.000 1.190 96 D CA -0.427 53.571 54.000 -0.003 0.000 0.905 96 D CB 1.211 42.009 40.800 -0.003 0.000 1.034 96 D HN 0.542 nan 8.370 nan 0.000 0.507 97 V N 2.132 122.043 119.914 -0.004 0.000 3.241 97 V HA -0.110 4.008 4.120 -0.004 0.000 0.269 97 V C 1.691 177.783 176.094 -0.005 0.000 1.151 97 V CA 1.818 64.116 62.300 -0.004 0.000 1.158 97 V CB -1.316 30.505 31.823 -0.004 0.000 0.764 97 V HN 0.613 nan 8.190 nan 0.000 0.508 98 T N -2.020 112.531 114.554 -0.005 0.000 3.148 98 T HA 0.269 4.617 4.350 -0.004 0.000 0.253 98 T C 0.613 175.309 174.700 -0.006 0.000 1.134 98 T CA -0.025 62.071 62.100 -0.005 0.000 1.051 98 T CB -0.549 68.316 68.868 -0.005 0.000 0.959 98 T HN 0.474 nan 8.240 nan 0.000 0.525 99 L N 1.895 123.115 121.223 -0.005 0.000 2.436 99 L HA 0.382 4.719 4.340 -0.004 0.000 0.265 99 L C -1.798 175.069 176.870 -0.006 0.000 1.168 99 L CA -2.323 52.514 54.840 -0.006 0.000 0.815 99 L CB 0.080 42.137 42.059 -0.005 0.000 1.109 99 L HN 0.055 nan 8.230 nan 0.000 0.462 100 P HA -0.028 nan 4.420 nan 0.000 0.263 100 P C -0.758 176.537 177.300 -0.007 0.000 1.175 100 P CA 0.028 63.124 63.100 -0.008 0.000 0.761 100 P CB 0.372 32.068 31.700 -0.008 0.000 0.794 101 S N 2.533 118.229 115.700 -0.008 0.000 2.669 101 S HA 0.377 4.844 4.470 -0.004 0.000 0.270 101 S C 0.157 174.753 174.600 -0.007 0.000 1.225 101 S CA -0.937 57.259 58.200 -0.007 0.000 0.991 101 S CB 1.036 64.231 63.200 -0.008 0.000 0.987 101 S HN 0.348 nan 8.310 nan 0.000 0.552 102 R N 2.039 122.535 120.500 -0.006 0.000 2.248 102 R HA 0.117 4.454 4.340 -0.004 0.000 0.337 102 R C 0.046 176.342 176.300 -0.006 0.000 1.106 102 R CA -0.137 55.960 56.100 -0.006 0.000 0.959 102 R CB -0.234 30.063 30.300 -0.004 0.000 1.075 102 R HN 0.942 nan 8.270 nan 0.000 0.480 103 Q N 4.565 124.360 119.800 -0.007 0.000 2.337 103 Q HA 0.112 4.450 4.340 -0.004 0.000 0.270 103 Q C -0.773 175.223 176.000 -0.007 0.000 1.002 103 Q CA 0.314 56.112 55.803 -0.009 0.000 0.888 103 Q CB 0.660 29.392 28.738 -0.011 0.000 1.222 103 Q HN 0.603 nan 8.270 nan 0.000 0.400 104 I N 4.055 124.620 120.570 -0.007 0.000 2.428 104 I HA 0.194 4.362 4.170 -0.004 0.000 0.279 104 I C -0.017 176.096 176.117 -0.007 0.000 1.040 104 I CA -0.794 60.502 61.300 -0.006 0.000 1.171 104 I CB 1.151 39.148 38.000 -0.005 0.000 1.312 104 I HN 0.720 nan 8.210 nan 0.000 0.470 105 S N 6.743 122.440 115.700 -0.006 0.000 2.593 105 S HA 0.592 5.059 4.470 -0.004 0.000 0.269 105 S C -0.343 174.253 174.600 -0.007 0.000 1.334 105 S CA -0.470 57.725 58.200 -0.008 0.000 1.015 105 S CB 1.296 64.491 63.200 -0.008 0.000 0.912 105 S HN 0.464 nan 8.310 nan 0.000 0.541 106 I N 1.875 122.439 120.570 -0.010 0.000 2.404 106 I HA 0.476 4.643 4.170 -0.004 0.000 0.293 106 I C 1.071 177.185 176.117 -0.006 0.000 0.992 106 I CA -0.802 60.494 61.300 -0.007 0.000 1.149 106 I CB 1.666 39.658 38.000 -0.012 0.000 1.315 106 I HN 0.895 nan 8.210 nan 0.000 0.446 107 G N 3.396 112.197 108.800 0.001 0.000 2.562 107 G HA2 0.420 4.378 3.960 -0.004 0.000 0.275 107 G HA3 0.420 4.378 3.960 -0.004 0.000 0.275 107 G C -0.563 174.341 174.900 0.006 0.000 1.196 107 G CA -0.234 44.870 45.100 0.006 0.000 0.908 107 G HN 0.521 nan 8.290 nan 0.000 0.524 108 S N -0.910 114.797 115.700 0.012 0.000 2.608 108 S HA 0.397 4.865 4.470 -0.004 0.000 0.291 108 S C 0.066 174.684 174.600 0.029 0.000 1.146 108 S CA -0.631 57.580 58.200 0.018 0.000 1.043 108 S CB 1.431 64.643 63.200 0.020 0.000 1.037 108 S HN 0.501 nan 8.310 nan 0.000 0.520 109 K N 1.825 122.241 120.400 0.027 0.000 2.276 109 K HA 0.117 4.435 4.320 -0.004 0.000 0.283 109 K C -0.136 176.471 176.600 0.012 0.000 1.044 109 K CA -0.438 55.866 56.287 0.029 0.000 0.944 109 K CB 0.356 32.867 32.500 0.018 0.000 1.012 109 K HN 0.683 nan 8.250 nan 0.000 0.472 110 H N 5.566 124.604 119.070 -0.052 0.000 3.001 110 H HA -0.017 4.537 4.556 -0.004 0.000 0.334 110 H C -1.677 173.522 175.328 -0.214 0.000 1.034 110 H CA -0.931 55.057 56.048 -0.100 0.000 1.420 110 H CB 1.305 31.021 29.762 -0.077 0.000 1.405 110 H HN 0.505 nan 8.280 nan 0.000 0.593 111 P HA -0.159 nan 4.420 nan 0.000 0.219 111 P C 1.782 178.971 177.300 -0.184 0.000 1.146 111 P CA 0.920 63.724 63.100 -0.494 0.000 0.808 111 P CB 0.312 31.381 31.700 -1.052 0.000 0.779 112 L N -0.889 120.313 121.223 -0.036 0.000 2.056 112 L HA -0.112 4.225 4.340 -0.004 0.000 0.207 112 L C 2.575 179.381 176.870 -0.107 0.000 1.078 112 L CA 1.796 56.525 54.840 -0.185 0.000 0.749 112 L CB -1.558 40.306 42.059 -0.325 0.000 0.901 112 L HN 0.012 nan 8.230 nan 0.000 0.433 113 T N -0.513 114.013 114.554 -0.048 0.000 2.708 113 T HA -0.163 4.184 4.350 -0.004 0.000 0.266 113 T C 1.955 176.636 174.700 -0.031 0.000 1.037 113 T CA 1.162 63.238 62.100 -0.039 0.000 1.146 113 T CB -0.170 68.692 68.868 -0.010 0.000 0.865 113 T HN 0.302 nan 8.240 nan 0.000 0.435 114 R N 0.777 121.259 120.500 -0.031 0.000 2.113 114 R HA -0.122 4.216 4.340 -0.004 0.000 0.244 114 R C 2.682 178.971 176.300 -0.019 0.000 1.142 114 R CA 1.901 57.990 56.100 -0.018 0.000 0.953 114 R CB -1.077 29.216 30.300 -0.012 0.000 0.860 114 R HN 0.319 nan 8.270 nan 0.000 0.438 115 T N 0.914 115.448 114.554 -0.033 0.000 2.777 115 T HA -0.073 4.275 4.350 -0.004 0.000 0.266 115 T C 2.091 176.771 174.700 -0.034 0.000 1.040 115 T CA 1.207 63.283 62.100 -0.041 0.000 1.141 115 T CB -0.191 68.644 68.868 -0.056 0.000 0.868 115 T HN -0.010 nan 8.240 nan 0.000 0.444 116 V N 1.885 121.776 119.914 -0.037 0.000 2.219 116 V HA -0.241 3.877 4.120 -0.004 0.000 0.248 116 V C 2.525 178.614 176.094 -0.007 0.000 1.053 116 V CA 1.871 64.155 62.300 -0.026 0.000 1.009 116 V CB -0.636 31.160 31.823 -0.044 0.000 0.636 116 V HN 0.564 nan 8.190 nan 0.000 0.445 117 E N -0.476 119.718 120.200 -0.011 0.000 2.171 117 E HA -0.297 4.051 4.350 -0.004 0.000 0.197 117 E C 2.172 178.775 176.600 0.004 0.000 0.997 117 E CA 1.582 57.981 56.400 -0.001 0.000 0.810 117 E CB -0.171 29.527 29.700 -0.004 0.000 0.738 117 E HN 0.691 nan 8.360 nan 0.000 0.467 118 E N -0.041 120.157 120.200 -0.004 0.000 2.158 118 E HA -0.100 4.248 4.350 -0.004 0.000 0.191 118 E C 1.992 178.591 176.600 -0.002 0.000 0.982 118 E CA 0.338 56.730 56.400 -0.013 0.000 0.823 118 E CB 0.225 29.906 29.700 -0.032 0.000 0.766 118 E HN 0.171 nan 8.360 nan 0.000 0.468 119 I N 1.245 121.835 120.570 0.033 0.000 2.400 119 I HA -0.149 4.019 4.170 -0.004 0.000 0.248 119 I C 1.993 178.231 176.117 0.203 0.000 1.109 119 I CA 1.114 62.483 61.300 0.115 0.000 1.425 119 I CB -0.730 37.351 38.000 0.135 0.000 1.094 119 I HN 0.130 nan 8.210 nan 0.000 0.425 120 E N 0.898 121.172 120.200 0.124 0.000 2.070 120 E HA -0.273 4.074 4.350 -0.004 0.000 0.197 120 E C 1.606 178.259 176.600 0.089 0.000 1.004 120 E CA 1.671 58.137 56.400 0.111 0.000 0.805 120 E CB -0.138 29.591 29.700 0.049 0.000 0.744 120 E HN 0.455 nan 8.360 nan 0.000 0.451 121 D N 0.646 121.069 120.400 0.038 0.000 2.178 121 D HA -0.136 4.502 4.640 -0.004 0.000 0.201 121 D C 1.993 178.273 176.300 -0.033 0.000 0.980 121 D CA 0.530 54.533 54.000 0.006 0.000 0.842 121 D CB -0.245 40.549 40.800 -0.009 0.000 0.948 121 D HN 0.073 nan 8.370 nan 0.000 0.472 122 L N -0.448 120.731 121.223 -0.074 0.000 2.046 122 L HA -0.114 4.224 4.340 -0.004 0.000 0.208 122 L C 1.893 178.563 176.870 -0.332 0.000 1.077 122 L CA 1.614 56.314 54.840 -0.233 0.000 0.747 122 L CB -0.545 41.300 42.059 -0.356 0.000 0.896 122 L HN -0.119 nan 8.230 nan 0.000 0.432 123 F N -1.062 118.786 119.950 -0.170 0.000 2.270 123 F HA 0.015 4.540 4.527 -0.004 0.000 0.295 123 F C 2.184 177.916 175.800 -0.115 0.000 1.087 123 F CA 0.760 58.566 58.000 -0.322 0.000 1.365 123 F CB -0.440 38.291 39.000 -0.448 0.000 1.056 123 F HN -0.054 nan 8.300 nan 0.000 0.506 124 L N -0.321 120.980 121.223 0.130 0.000 2.034 124 L HA -0.277 4.061 4.340 -0.004 0.000 0.217 124 L C 2.540 179.456 176.870 0.077 0.000 1.077 124 L CA 1.731 56.635 54.840 0.106 0.000 0.769 124 L CB -1.506 40.592 42.059 0.066 0.000 0.890 124 L HN 0.292 nan 8.230 nan 0.000 0.435 125 G N -0.879 107.930 108.800 0.016 0.000 2.744 125 G HA2 0.017 3.974 3.960 -0.004 0.000 0.211 125 G HA3 0.017 3.974 3.960 -0.004 0.000 0.211 125 G C 1.402 176.313 174.900 0.019 0.000 1.143 125 G CA -0.010 45.093 45.100 0.004 0.000 0.788 125 G HN 0.282 nan 8.290 nan 0.000 0.534 126 L N -0.292 120.958 121.223 0.044 0.000 2.640 126 L HA 0.318 4.656 4.340 -0.004 0.000 0.230 126 L C 1.870 178.912 176.870 0.287 0.000 1.123 126 L CA 0.481 55.403 54.840 0.136 0.000 0.900 126 L CB 0.446 42.562 42.059 0.094 0.000 1.146 126 L HN 0.294 nan 8.230 nan 0.000 0.484 127 G N -1.516 107.437 108.800 0.253 0.000 2.176 127 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.232 127 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.232 127 G C 0.010 175.074 174.900 0.273 0.000 0.986 127 G CA -0.489 44.744 45.100 0.222 0.000 0.643 127 G HN 0.110 nan 8.290 nan 0.000 0.522 128 Y N 1.734 122.101 120.300 0.111 0.000 2.281 128 Y HA 0.490 5.037 4.550 -0.004 0.000 0.337 128 Y C 1.170 177.098 175.900 0.046 0.000 1.304 128 Y CA -0.651 57.504 58.100 0.092 0.000 1.465 128 Y CB 0.478 39.034 38.460 0.160 0.000 1.350 128 Y HN 0.438 nan 8.280 nan 0.000 0.575 129 E N 1.685 121.978 120.200 0.154 0.000 2.195 129 E HA 0.461 4.809 4.350 -0.004 0.000 0.271 129 E C -1.269 175.360 176.600 0.048 0.000 0.923 129 E CA -0.803 55.638 56.400 0.067 0.000 0.790 129 E CB 1.889 31.588 29.700 -0.002 0.000 1.155 129 E HN 0.250 nan 8.360 nan 0.000 0.402 130 I N 2.426 123.010 120.570 0.024 0.000 2.342 130 I HA 0.249 4.416 4.170 -0.004 0.000 0.291 130 I C -0.004 176.082 176.117 -0.051 0.000 1.010 130 I CA -0.880 60.411 61.300 -0.016 0.000 1.308 130 I CB 0.874 38.868 38.000 -0.009 0.000 1.400 130 I HN 0.390 nan 8.210 nan 0.000 0.488 131 V N 5.553 125.414 119.914 -0.088 0.000 2.769 131 V HA 0.518 4.635 4.120 -0.004 0.000 0.312 131 V C -0.496 175.520 176.094 -0.131 0.000 1.061 131 V CA -0.713 61.519 62.300 -0.113 0.000 0.931 131 V CB 2.708 34.447 31.823 -0.140 0.000 1.010 131 V HN 0.642 nan 8.190 nan 0.000 0.433 132 D N 1.867 122.185 120.400 -0.137 0.000 2.780 132 D HA 0.716 5.354 4.640 -0.004 0.000 0.242 132 D C 0.029 176.213 176.300 -0.193 0.000 1.135 132 D CA 0.027 53.944 54.000 -0.138 0.000 0.859 132 D CB 2.625 43.367 40.800 -0.097 0.000 1.530 132 D HN 0.811 nan 8.370 nan 0.000 0.493 133 G N 0.212 108.884 108.800 -0.213 0.000 2.975 133 G HA2 0.464 4.421 3.960 -0.004 0.000 0.291 133 G HA3 0.464 4.421 3.960 -0.004 0.000 0.291 133 G C -1.203 173.568 174.900 -0.215 0.000 1.334 133 G CA -0.691 44.201 45.100 -0.348 0.000 0.843 133 G HN 0.372 nan 8.290 nan 0.000 0.548 134 Y N 0.314 120.553 120.300 -0.101 0.000 2.411 134 Y HA 0.232 4.780 4.550 -0.004 0.000 0.333 134 Y C 1.627 177.487 175.900 -0.066 0.000 1.186 134 Y CA -0.080 57.972 58.100 -0.080 0.000 1.381 134 Y CB 1.524 39.934 38.460 -0.084 0.000 1.273 134 Y HN 0.574 nan 8.280 nan 0.000 0.546 135 E N 1.095 121.376 120.200 0.134 0.000 2.250 135 E HA 0.033 4.381 4.350 -0.004 0.000 0.192 135 E C -0.446 176.166 176.600 0.020 0.000 0.986 135 E CA 0.268 56.720 56.400 0.087 0.000 0.849 135 E CB 0.499 30.265 29.700 0.110 0.000 0.797 135 E HN 0.281 nan 8.360 nan 0.000 0.482 136 V N 2.087 121.997 119.914 -0.007 0.000 2.394 136 V HA 0.232 4.350 4.120 -0.004 0.000 0.282 136 V C -0.013 176.071 176.094 -0.017 0.000 1.031 136 V CA -0.333 61.929 62.300 -0.063 0.000 0.881 136 V CB 1.556 33.316 31.823 -0.106 0.000 0.982 136 V HN 0.032 nan 8.190 nan 0.000 0.451 137 E N 2.484 122.676 120.200 -0.013 0.000 2.392 137 E HA 0.480 4.828 4.350 -0.004 0.000 0.269 137 E C -0.857 175.775 176.600 0.054 0.000 0.924 137 E CA -0.838 55.590 56.400 0.047 0.000 0.784 137 E CB 2.160 31.875 29.700 0.024 0.000 1.292 137 E HN 0.667 nan 8.360 nan 0.000 0.447 138 Q N 1.117 121.007 119.800 0.150 0.000 2.327 138 Q HA 0.066 4.403 4.340 -0.004 0.000 0.254 138 Q C 0.699 176.802 176.000 0.173 0.000 0.952 138 Q CA -0.203 55.712 55.803 0.188 0.000 0.884 138 Q CB 0.819 29.735 28.738 0.297 0.000 1.224 138 Q HN 0.436 nan 8.270 nan 0.000 0.422 139 D N 1.774 122.285 120.400 0.185 0.000 2.178 139 D HA -0.274 4.364 4.640 -0.004 0.000 0.201 139 D C 1.346 177.772 176.300 0.210 0.000 0.980 139 D CA 1.293 55.445 54.000 0.254 0.000 0.842 139 D CB -0.397 40.641 40.800 0.397 0.000 0.948 139 D HN 0.699 nan 8.370 nan 0.000 0.472 140 Y N 0.712 121.048 120.300 0.060 0.000 2.040 140 Y HA -0.360 4.187 4.550 -0.004 0.000 0.275 140 Y C 2.096 177.884 175.900 -0.186 0.000 1.171 140 Y CA 2.205 60.242 58.100 -0.106 0.000 1.123 140 Y CB -0.770 37.532 38.460 -0.263 0.000 0.963 140 Y HN -0.045 nan 8.280 nan 0.000 0.493 141 Y N -0.869 119.445 120.300 0.022 0.000 2.314 141 Y HA -0.147 4.401 4.550 -0.004 0.000 0.293 141 Y C 2.492 178.275 175.900 -0.195 0.000 1.129 141 Y CA 1.487 59.521 58.100 -0.109 0.000 1.201 141 Y CB -0.472 38.005 38.460 0.029 0.000 0.999 141 Y HN 0.250 nan 8.280 nan 0.000 0.541 142 N N -1.161 117.502 118.700 -0.062 0.000 2.333 142 N HA -0.082 4.655 4.740 -0.004 0.000 0.178 142 N C 0.908 176.198 175.510 -0.367 0.000 1.018 142 N CA 1.226 54.124 53.050 -0.253 0.000 0.882 142 N CB -0.024 38.174 38.487 -0.481 0.000 0.984 142 N HN 0.084 nan 8.380 nan 0.000 0.434 143 F N -0.612 119.345 119.950 0.012 0.000 2.522 143 F HA 0.348 4.873 4.527 -0.003 0.000 0.275 143 F C 2.189 177.922 175.800 -0.111 0.000 0.890 143 F CA -0.069 57.926 58.000 -0.009 0.000 1.157 143 F CB -0.895 38.123 39.000 0.029 0.000 1.117 143 F HN -0.126 nan 8.300 nan 0.000 0.787 144 E N 1.295 121.508 120.200 0.022 0.000 2.023 144 E HA -0.180 4.168 4.350 -0.004 0.000 0.196 144 E C 2.089 178.486 176.600 -0.338 0.000 1.003 144 E CA 1.780 58.091 56.400 -0.150 0.000 0.809 144 E CB -0.518 29.089 29.700 -0.155 0.000 0.755 144 E HN 0.219 nan 8.360 nan 0.000 0.449 145 A N 0.171 122.557 122.820 -0.724 0.000 2.234 145 A HA -0.068 4.250 4.320 -0.004 0.000 0.216 145 A C 1.738 179.192 177.584 -0.217 0.000 1.167 145 A CA 0.935 52.632 52.037 -0.566 0.000 0.698 145 A CB -0.367 18.233 19.000 -0.666 0.000 0.779 145 A HN 0.364 nan 8.150 nan 0.000 0.475 146 L N -1.672 119.469 121.223 -0.137 0.000 2.728 146 L HA 0.146 4.483 4.340 -0.004 0.000 0.238 146 L C 0.320 177.242 176.870 0.087 0.000 1.143 146 L CA 0.130 54.955 54.840 -0.025 0.000 0.937 146 L CB -0.339 41.693 42.059 -0.044 0.000 1.225 146 L HN 0.507 nan 8.230 nan 0.000 0.507 147 N N 1.130 119.836 118.700 0.011 0.000 2.862 147 N HA -0.168 4.569 4.740 -0.004 0.000 0.246 147 N C -1.002 174.486 175.510 -0.038 0.000 1.101 147 N CA 0.462 53.501 53.050 -0.018 0.000 0.679 147 N CB -1.359 37.089 38.487 -0.065 0.000 0.986 147 N HN 0.255 nan 8.380 nan 0.000 0.557 148 L N 0.297 121.514 121.223 -0.009 0.000 2.442 148 L HA 0.529 4.866 4.340 -0.004 0.000 0.261 148 L C -2.054 174.832 176.870 0.027 0.000 1.000 148 L CA -1.447 53.344 54.840 -0.081 0.000 0.882 148 L CB 1.769 43.798 42.059 -0.050 0.000 1.207 148 L HN -0.040 nan 8.230 nan 0.000 0.443 149 P HA 0.112 nan 4.420 nan 0.000 0.275 149 P C 0.362 177.698 177.300 0.060 0.000 1.266 149 P CA -0.442 62.696 63.100 0.063 0.000 0.793 149 P CB 1.091 32.831 31.700 0.067 0.000 1.074 150 K N 0.122 120.551 120.400 0.048 0.000 2.163 150 K HA -0.160 4.157 4.320 -0.004 0.000 0.210 150 K C 1.850 178.455 176.600 0.009 0.000 1.048 150 K CA 2.363 58.665 56.287 0.026 0.000 0.928 150 K CB -0.658 31.859 32.500 0.029 0.000 0.716 150 K HN 0.494 nan 8.250 nan 0.000 0.459 151 S N -0.148 115.569 115.700 0.030 0.000 2.522 151 S HA -0.066 4.402 4.470 -0.004 0.000 0.227 151 S C 0.697 175.295 174.600 -0.003 0.000 0.986 151 S CA 0.064 58.269 58.200 0.008 0.000 0.929 151 S CB -0.282 62.926 63.200 0.013 0.000 0.769 151 S HN 0.284 nan 8.310 nan 0.000 0.529 152 H N 3.531 122.564 119.070 -0.063 0.000 2.722 152 H HA 0.131 4.685 4.556 -0.004 0.000 0.328 152 H C -1.556 173.722 175.328 -0.083 0.000 1.067 152 H CA -1.512 54.502 56.048 -0.058 0.000 1.447 152 H CB 1.226 30.961 29.762 -0.046 0.000 1.469 152 H HN -0.001 nan 8.280 nan 0.000 0.544 153 P HA -0.249 nan 4.420 nan 0.000 0.219 153 P C 1.132 178.455 177.300 0.039 0.000 1.151 153 P CA 1.860 64.882 63.100 -0.129 0.000 0.850 153 P CB 0.017 31.602 31.700 -0.191 0.000 0.784 154 A N 0.292 123.294 122.820 0.304 0.000 1.972 154 A HA -0.172 4.146 4.320 -0.004 0.000 0.219 154 A C 2.052 179.569 177.584 -0.111 0.000 1.169 154 A CA 1.222 53.385 52.037 0.210 0.000 0.635 154 A CB -0.978 18.213 19.000 0.318 0.000 0.810 154 A HN 0.217 nan 8.150 nan 0.000 0.446 155 R N 0.368 120.626 120.500 -0.404 0.000 2.346 155 R HA 0.079 4.417 4.340 -0.004 0.000 0.225 155 R C -0.513 175.693 176.300 -0.157 0.000 0.987 155 R CA -0.104 55.578 56.100 -0.697 0.000 1.106 155 R CB -0.210 29.653 30.300 -0.730 0.000 1.090 155 R HN 0.397 nan 8.270 nan 0.000 0.502 156 D N 1.073 121.441 120.400 -0.054 0.000 2.383 156 D HA 0.010 4.648 4.640 -0.004 0.000 0.252 156 D C 1.225 177.539 176.300 0.024 0.000 1.166 156 D CA 0.095 54.074 54.000 -0.035 0.000 0.879 156 D CB 0.953 41.742 40.800 -0.018 0.000 1.164 156 D HN 0.025 nan 8.370 nan 0.000 0.462 157 M N 2.253 121.789 119.600 -0.107 0.000 2.346 157 M HA -0.175 4.303 4.480 -0.004 0.000 0.263 157 M C 1.619 177.933 176.300 0.024 0.000 1.064 157 M CA 1.118 56.338 55.300 -0.133 0.000 1.083 157 M CB -0.095 32.315 32.600 -0.316 0.000 1.399 157 M HN 0.440 nan 8.290 nan 0.000 0.435 158 Q N 0.098 119.897 119.800 -0.003 0.000 2.297 158 Q HA -0.107 4.230 4.340 -0.004 0.000 0.204 158 Q C 0.742 176.733 176.000 -0.016 0.000 0.962 158 Q CA 1.052 56.852 55.803 -0.006 0.000 0.879 158 Q CB 0.053 28.782 28.738 -0.016 0.000 0.947 158 Q HN 0.594 nan 8.270 nan 0.000 0.462 159 D N -0.793 119.617 120.400 0.016 0.000 2.417 159 D HA 0.122 4.760 4.640 -0.004 0.000 0.207 159 D C 0.093 176.385 176.300 -0.013 0.000 1.075 159 D CA 0.210 54.211 54.000 0.002 0.000 0.851 159 D CB 0.818 41.646 40.800 0.047 0.000 0.976 159 D HN -0.099 nan 8.370 nan 0.000 0.505 160 S N -0.173 115.568 115.700 0.070 0.000 2.599 160 S HA 0.470 4.937 4.470 -0.004 0.000 0.294 160 S C -0.749 173.899 174.600 0.080 0.000 1.094 160 S CA -0.615 57.626 58.200 0.067 0.000 0.931 160 S CB 1.587 64.928 63.200 0.235 0.000 1.093 160 S HN -0.098 nan 8.310 nan 0.000 0.488 161 F N 2.429 122.462 119.950 0.138 0.000 2.384 161 F HA 0.395 4.920 4.527 -0.004 0.000 0.359 161 F C -0.098 175.725 175.800 0.038 0.000 1.143 161 F CA -0.946 57.120 58.000 0.110 0.000 1.216 161 F CB -0.592 38.440 39.000 0.054 0.000 1.512 161 F HN 0.483 nan 8.300 nan 0.000 0.573 162 Y N 1.992 122.431 120.300 0.231 0.000 2.299 162 Y HA 0.276 4.825 4.550 -0.001 0.000 0.335 162 Y C 1.329 177.296 175.900 0.111 0.000 1.287 162 Y CA -0.030 58.161 58.100 0.151 0.000 1.424 162 Y CB 1.011 39.544 38.460 0.122 0.000 1.326 162 Y HN 0.350 nan 8.280 nan 0.000 0.567 163 I N -1.100 119.608 120.570 0.231 0.000 4.578 163 I HA 0.037 4.205 4.170 -0.004 0.000 0.312 163 I C 0.372 176.561 176.117 0.121 0.000 1.224 163 I CA 0.369 61.739 61.300 0.118 0.000 1.318 163 I CB 0.926 38.951 38.000 0.042 0.000 1.388 163 I HN 0.703 nan 8.210 nan 0.000 0.461 164 T N -2.793 111.859 114.554 0.164 0.000 2.669 164 T HA 0.227 4.574 4.350 -0.004 0.000 0.283 164 T C -0.006 174.836 174.700 0.237 0.000 1.019 164 T CA -0.073 62.114 62.100 0.145 0.000 1.039 164 T CB 1.359 70.287 68.868 0.100 0.000 1.374 164 T HN 0.171 nan 8.240 nan 0.000 0.523 165 D N -0.654 119.841 120.400 0.159 0.000 2.312 165 D HA 0.024 4.662 4.640 -0.004 0.000 0.211 165 D C 1.336 177.803 176.300 0.278 0.000 0.964 165 D CA 0.652 54.746 54.000 0.156 0.000 0.877 165 D CB 0.040 40.871 40.800 0.053 0.000 0.924 165 D HN 0.706 nan 8.370 nan 0.000 0.515 166 E N -0.527 119.809 120.200 0.228 0.000 2.473 166 E HA 0.270 4.618 4.350 -0.004 0.000 0.204 166 E C 0.071 176.780 176.600 0.181 0.000 0.994 166 E CA -0.040 56.484 56.400 0.206 0.000 0.945 166 E CB 0.976 30.757 29.700 0.135 0.000 0.990 166 E HN 0.334 nan 8.360 nan 0.000 0.493 167 I N 1.878 122.544 120.570 0.160 0.000 2.545 167 I HA 0.376 4.543 4.170 -0.004 0.000 0.292 167 I C -0.776 175.344 176.117 0.005 0.000 1.040 167 I CA -1.004 60.337 61.300 0.067 0.000 1.068 167 I CB 1.715 39.740 38.000 0.042 0.000 1.251 167 I HN -0.085 nan 8.210 nan 0.000 0.424 168 L N 2.339 123.501 121.223 -0.103 0.000 2.540 168 L HA 0.662 4.999 4.340 -0.004 0.000 0.256 168 L C -1.068 175.715 176.870 -0.145 0.000 1.001 168 L CA -1.147 53.569 54.840 -0.206 0.000 0.843 168 L CB 1.504 43.228 42.059 -0.559 0.000 1.436 168 L HN 0.258 nan 8.230 nan 0.000 0.410 169 M N 2.664 122.189 119.600 -0.124 0.000 2.303 169 M HA 0.217 4.695 4.480 -0.004 0.000 0.350 169 M C 0.391 176.664 176.300 -0.044 0.000 1.518 169 M CA 0.363 55.564 55.300 -0.166 0.000 1.070 169 M CB 0.022 32.496 32.600 -0.211 0.000 1.910 169 M HN 0.769 nan 8.290 nan 0.000 0.458 170 R N 2.014 122.509 120.500 -0.007 0.000 2.734 170 R HA 0.174 4.512 4.340 -0.004 0.000 0.266 170 R C 0.376 176.698 176.300 0.037 0.000 1.044 170 R CA 0.500 56.592 56.100 -0.012 0.000 1.128 170 R CB -0.245 30.065 30.300 0.016 0.000 1.010 170 R HN 0.757 nan 8.270 nan 0.000 0.461 171 T N -1.651 112.861 114.554 -0.070 0.000 3.054 171 T HA 0.172 4.520 4.350 -0.004 0.000 0.255 171 T C -0.028 174.596 174.700 -0.127 0.000 1.035 171 T CA -0.018 61.997 62.100 -0.141 0.000 0.941 171 T CB -0.735 67.956 68.868 -0.295 0.000 1.026 171 T HN 0.953 nan 8.240 nan 0.000 0.533 172 H N -2.519 116.441 119.070 -0.184 0.000 2.919 172 H HA 0.309 4.863 4.556 -0.004 0.000 0.270 172 H C 0.004 175.195 175.328 -0.227 0.000 1.412 172 H CA -0.589 55.332 56.048 -0.212 0.000 1.261 172 H CB 0.368 30.005 29.762 -0.209 0.000 1.850 172 H HN 0.007 nan 8.280 nan 0.000 0.478 173 T N -1.521 112.913 114.554 -0.201 0.000 3.129 173 T HA 0.054 4.401 4.350 -0.004 0.000 0.251 173 T C 1.301 175.757 174.700 -0.406 0.000 1.117 173 T CA 0.512 62.450 62.100 -0.270 0.000 1.034 173 T CB -0.200 68.528 68.868 -0.232 0.000 0.968 173 T HN 0.447 nan 8.240 nan 0.000 0.526 174 S N 3.338 118.647 115.700 -0.651 0.000 2.372 174 S HA -0.083 4.385 4.470 -0.004 0.000 0.227 174 S C -0.254 174.052 174.600 -0.490 0.000 1.044 174 S CA 1.688 59.469 58.200 -0.700 0.000 1.050 174 S CB -1.321 61.242 63.200 -1.061 0.000 0.901 174 S HN 0.571 nan 8.310 nan 0.000 0.447 175 P HA -0.082 nan 4.420 nan 0.000 0.217 175 P C 1.445 178.613 177.300 -0.222 0.000 1.148 175 P CA 1.105 64.080 63.100 -0.208 0.000 0.834 175 P CB -0.359 31.271 31.700 -0.116 0.000 0.783 176 V N 0.568 120.324 119.914 -0.263 0.000 2.427 176 V HA -0.214 3.904 4.120 -0.004 0.000 0.248 176 V C 2.806 178.749 176.094 -0.252 0.000 1.051 176 V CA 1.658 63.792 62.300 -0.277 0.000 1.048 176 V CB -1.500 30.165 31.823 -0.263 0.000 0.666 176 V HN 0.144 nan 8.190 nan 0.000 0.456 177 Q N 0.349 119.993 119.800 -0.261 0.000 2.167 177 Q HA -0.118 4.219 4.340 -0.004 0.000 0.202 177 Q C 2.431 178.320 176.000 -0.185 0.000 0.970 177 Q CA 1.689 57.345 55.803 -0.245 0.000 0.855 177 Q CB -0.361 28.197 28.738 -0.300 0.000 0.911 177 Q HN 0.679 nan 8.270 nan 0.000 0.438 178 A N 1.313 124.043 122.820 -0.151 0.000 1.929 178 A HA -0.114 4.204 4.320 -0.004 0.000 0.216 178 A C 2.027 179.642 177.584 0.051 0.000 1.176 178 A CA 0.791 52.810 52.037 -0.029 0.000 0.628 178 A CB -0.188 18.828 19.000 0.027 0.000 0.816 178 A HN 0.164 nan 8.150 nan 0.000 0.444 179 R N -1.007 119.448 120.500 -0.076 0.000 2.119 179 R HA -0.034 4.304 4.340 -0.004 0.000 0.222 179 R C 2.057 178.289 176.300 -0.113 0.000 1.088 179 R CA 1.564 57.560 56.100 -0.173 0.000 0.984 179 R CB -0.522 29.512 30.300 -0.444 0.000 0.884 179 R HN 0.474 nan 8.270 nan 0.000 0.447 180 T N 1.374 115.850 114.554 -0.130 0.000 2.770 180 T HA -0.079 4.268 4.350 -0.004 0.000 0.263 180 T C 1.885 176.558 174.700 -0.044 0.000 1.039 180 T CA 0.960 62.994 62.100 -0.111 0.000 1.142 180 T CB -0.038 68.745 68.868 -0.142 0.000 0.868 180 T HN 0.126 nan 8.240 nan 0.000 0.435 181 M N 1.185 120.770 119.600 -0.025 0.000 2.163 181 M HA -0.247 4.231 4.480 -0.004 0.000 0.258 181 M C 2.548 178.947 176.300 0.165 0.000 1.071 181 M CA 2.292 57.645 55.300 0.088 0.000 1.093 181 M CB -0.494 32.130 32.600 0.039 0.000 1.285 181 M HN 0.424 nan 8.290 nan 0.000 0.420 182 E N 0.215 120.491 120.200 0.127 0.000 2.147 182 E HA -0.255 4.092 4.350 -0.004 0.000 0.199 182 E C 1.592 178.212 176.600 0.033 0.000 1.005 182 E CA 1.703 58.165 56.400 0.104 0.000 0.810 182 E CB -0.501 29.297 29.700 0.164 0.000 0.736 182 E HN 0.508 nan 8.360 nan 0.000 0.460 183 K N -0.111 120.296 120.400 0.011 0.000 2.288 183 K HA 0.053 4.371 4.320 -0.004 0.000 0.201 183 K C 2.047 178.626 176.600 -0.036 0.000 1.048 183 K CA 0.504 56.778 56.287 -0.021 0.000 0.956 183 K CB 0.119 32.595 32.500 -0.041 0.000 0.746 183 K HN 0.037 nan 8.250 nan 0.000 0.461 184 R N 0.855 121.343 120.500 -0.021 0.000 2.189 184 R HA 0.013 4.351 4.340 -0.004 0.000 0.218 184 R C 0.241 176.436 176.300 -0.176 0.000 1.074 184 R CA 0.340 56.411 56.100 -0.049 0.000 0.991 184 R CB -0.635 29.706 30.300 0.067 0.000 0.883 184 R HN 0.229 nan 8.270 nan 0.000 0.457 185 N N -0.287 118.282 118.700 -0.218 0.000 2.780 185 N HA -0.159 4.579 4.740 -0.004 0.000 0.248 185 N C 0.543 175.793 175.510 -0.433 0.000 1.102 185 N CA 1.205 54.104 53.050 -0.252 0.000 0.697 185 N CB -1.436 36.962 38.487 -0.147 0.000 1.028 185 N HN 0.537 nan 8.380 nan 0.000 0.554 186 G N -0.995 107.261 108.800 -0.906 0.000 2.159 186 G HA2 -0.339 3.619 3.960 -0.004 0.000 0.256 186 G HA3 -0.339 3.619 3.960 -0.004 0.000 0.256 186 G C -0.155 174.101 174.900 -1.074 0.000 0.977 186 G CA 0.692 45.038 45.100 -1.258 0.000 0.652 186 G HN 0.604 nan 8.290 nan 0.000 0.531 187 Q N 0.611 119.967 119.800 -0.741 0.000 2.357 187 Q HA 0.634 4.971 4.340 -0.004 0.000 0.266 187 Q C 0.552 176.519 176.000 -0.055 0.000 1.021 187 Q CA 0.356 56.002 55.803 -0.263 0.000 0.784 187 Q CB 1.018 29.687 28.738 -0.115 0.000 1.243 187 Q HN 0.650 nan 8.270 nan 0.000 0.465 188 G N 3.339 112.172 108.800 0.055 0.000 2.521 188 G HA2 0.711 4.668 3.960 -0.004 0.000 0.323 188 G HA3 0.711 4.668 3.960 -0.004 0.000 0.323 188 G C -2.445 172.556 174.900 0.169 0.000 1.211 188 G CA -1.377 43.816 45.100 0.156 0.000 0.979 188 G HN 0.629 nan 8.290 nan 0.000 0.490 189 P HA 0.429 nan 4.420 nan 0.000 0.286 189 P C -0.650 176.615 177.300 -0.058 0.000 1.261 189 P CA -0.555 62.565 63.100 0.033 0.000 0.821 189 P CB 1.844 33.541 31.700 -0.004 0.000 1.013 190 V N 3.589 123.413 119.914 -0.151 0.000 2.481 190 V HA 0.385 4.503 4.120 -0.004 0.000 0.286 190 V C 0.410 176.310 176.094 -0.324 0.000 1.042 190 V CA -0.194 61.975 62.300 -0.219 0.000 0.928 190 V CB 0.849 32.507 31.823 -0.276 0.000 0.986 190 V HN 0.631 nan 8.190 nan 0.000 0.462 191 K N 6.067 126.240 120.400 -0.378 0.000 2.790 191 K HA 0.627 4.944 4.320 -0.004 0.000 0.253 191 K C -1.092 175.196 176.600 -0.519 0.000 1.082 191 K CA -0.491 55.380 56.287 -0.693 0.000 1.067 191 K CB 1.380 33.296 32.500 -0.973 0.000 1.284 191 K HN 0.669 nan 8.250 nan 0.000 0.529 192 I N -0.852 119.523 120.570 -0.324 0.000 2.689 192 I HA 0.644 4.812 4.170 -0.004 0.000 0.299 192 I C -1.176 174.885 176.117 -0.093 0.000 1.059 192 I CA -1.427 59.791 61.300 -0.135 0.000 1.055 192 I CB 1.688 39.581 38.000 -0.178 0.000 1.243 192 I HN 0.279 nan 8.210 nan 0.000 0.425 193 I N 4.586 125.105 120.570 -0.085 0.000 2.436 193 I HA 0.309 4.476 4.170 -0.004 0.000 0.289 193 I C -0.860 175.143 176.117 -0.190 0.000 1.010 193 I CA -0.779 60.395 61.300 -0.211 0.000 1.098 193 I CB 1.464 39.336 38.000 -0.214 0.000 1.266 193 I HN 0.737 nan 8.210 nan 0.000 0.434 194 C N 9.462 128.615 119.300 -0.245 0.000 2.647 194 C HA 0.512 4.970 4.460 -0.004 0.000 0.273 194 C C -2.332 172.542 174.990 -0.193 0.000 1.088 194 C CA -1.341 57.549 59.018 -0.214 0.000 1.529 194 C CB 0.592 28.181 27.740 -0.252 0.000 1.810 194 C HN 0.490 nan 8.230 nan 0.000 0.422 195 P HA 0.664 nan 4.420 nan 0.000 0.279 195 P C -0.039 177.187 177.300 -0.124 0.000 1.252 195 P CA 0.638 63.664 63.100 -0.124 0.000 0.811 195 P CB 1.608 33.254 31.700 -0.090 0.000 1.035 196 G N 0.502 109.225 108.800 -0.129 0.000 2.356 196 G HA2 0.130 4.088 3.960 -0.004 0.000 0.300 196 G HA3 0.130 4.088 3.960 -0.004 0.000 0.300 196 G C -1.709 173.081 174.900 -0.183 0.000 1.331 196 G CA -0.868 44.153 45.100 -0.131 0.000 0.905 196 G HN 0.417 nan 8.290 nan 0.000 0.587 197 K N -0.351 119.936 120.400 -0.189 0.000 2.174 197 K HA 0.654 4.972 4.320 -0.004 0.000 0.275 197 K C 0.155 176.484 176.600 -0.452 0.000 1.015 197 K CA -0.555 55.522 56.287 -0.349 0.000 0.933 197 K CB 1.972 34.288 32.500 -0.307 0.000 1.025 197 K HN 1.065 nan 8.250 nan 0.000 0.463 198 V N -0.476 118.952 119.914 -0.811 0.000 3.078 198 V HA 0.607 4.725 4.120 -0.004 0.000 0.311 198 V C -1.659 173.828 176.094 -1.010 0.000 1.138 198 V CA -1.001 60.877 62.300 -0.703 0.000 1.007 198 V CB 1.240 32.683 31.823 -0.633 0.000 1.045 198 V HN 0.667 nan 8.190 nan 0.000 0.432 199 Y N 1.024 121.177 120.300 -0.245 0.000 2.477 199 Y HA 0.853 5.401 4.550 -0.004 0.000 0.347 199 Y C 0.094 176.092 175.900 0.164 0.000 0.981 199 Y CA -0.805 57.330 58.100 0.059 0.000 1.033 199 Y CB 2.292 40.886 38.460 0.223 0.000 1.245 199 Y HN 0.699 nan 8.280 nan 0.000 0.455 200 R N 2.257 123.004 120.500 0.412 0.000 2.515 200 R HA 0.322 4.660 4.340 -0.004 0.000 0.291 200 R C -1.118 175.126 176.300 -0.093 0.000 1.046 200 R CA -0.930 55.291 56.100 0.201 0.000 0.914 200 R CB 1.781 32.301 30.300 0.367 0.000 1.191 200 R HN 0.877 nan 8.270 nan 0.000 0.435 201 R N 3.224 123.403 120.500 -0.536 0.000 2.351 201 R HA 0.105 4.443 4.340 -0.004 0.000 0.321 201 R C -1.205 174.941 176.300 -0.256 0.000 1.182 201 R CA 0.420 55.988 56.100 -0.887 0.000 1.011 201 R CB 0.140 29.900 30.300 -0.901 0.000 1.048 201 R HN 0.460 nan 8.270 nan 0.000 0.490 202 D N 0.858 121.216 120.400 -0.069 0.000 2.623 202 D HA 0.186 4.824 4.640 -0.004 0.000 0.241 202 D C -1.103 175.240 176.300 0.071 0.000 1.241 202 D CA -0.332 53.666 54.000 -0.003 0.000 0.788 202 D CB 2.106 42.909 40.800 0.005 0.000 1.413 202 D HN 0.313 nan 8.370 nan 0.000 0.429 203 S N 0.855 116.571 115.700 0.026 0.000 2.564 203 S HA 0.281 4.749 4.470 -0.004 0.000 0.278 203 S C -0.573 174.071 174.600 0.073 0.000 1.333 203 S CA -0.549 57.678 58.200 0.046 0.000 1.048 203 S CB 0.411 63.614 63.200 0.006 0.000 0.900 203 S HN 0.239 nan 8.310 nan 0.000 0.505 204 D N 2.464 122.934 120.400 0.117 0.000 2.255 204 D HA 0.491 5.129 4.640 -0.004 0.000 0.249 204 D C 0.030 176.394 176.300 0.106 0.000 1.078 204 D CA -0.231 53.857 54.000 0.147 0.000 0.896 204 D CB 1.117 42.027 40.800 0.182 0.000 1.194 204 D HN 0.622 nan 8.370 nan 0.000 0.429 205 D N -1.120 119.355 120.400 0.124 0.000 3.009 205 D HA 0.367 5.005 4.640 -0.004 0.000 0.318 205 D C 0.540 176.876 176.300 0.061 0.000 1.273 205 D CA -0.744 53.310 54.000 0.089 0.000 1.001 205 D CB -0.087 40.771 40.800 0.098 0.000 1.411 205 D HN 0.163 nan 8.370 nan 0.000 0.577 206 A N -0.884 121.947 122.820 0.019 0.000 2.015 206 A HA 0.071 4.388 4.320 -0.004 0.000 0.219 206 A C 1.553 179.088 177.584 -0.081 0.000 1.163 206 A CA 2.215 54.211 52.037 -0.069 0.000 0.646 206 A CB -0.985 17.969 19.000 -0.076 0.000 0.806 206 A HN 0.680 nan 8.150 nan 0.000 0.448 207 T N -3.667 110.859 114.554 -0.046 0.000 3.129 207 T HA 0.401 4.748 4.350 -0.004 0.000 0.267 207 T C -0.225 174.207 174.700 -0.446 0.000 1.018 207 T CA -0.225 61.745 62.100 -0.216 0.000 0.903 207 T CB -0.305 68.396 68.868 -0.278 0.000 1.067 207 T HN 0.437 nan 8.240 nan 0.000 0.549 208 H N 0.398 119.447 119.070 -0.035 0.000 2.877 208 H HA 0.689 5.243 4.556 -0.003 0.000 0.347 208 H C -1.154 174.171 175.328 -0.006 0.000 1.042 208 H CA -0.565 55.446 56.048 -0.060 0.000 1.276 208 H CB 1.955 31.691 29.762 -0.043 0.000 1.681 208 H HN 0.151 nan 8.280 nan 0.000 0.521 209 S N 1.142 116.882 115.700 0.067 0.000 2.500 209 S HA 0.108 4.576 4.470 -0.004 0.000 0.301 209 S C 1.048 175.729 174.600 0.135 0.000 1.092 209 S CA -0.780 57.465 58.200 0.075 0.000 1.030 209 S CB 0.503 63.688 63.200 -0.025 0.000 1.031 209 S HN 0.912 nan 8.310 nan 0.000 0.483 210 H N 3.197 122.376 119.070 0.181 0.000 2.491 210 H HA 0.086 4.640 4.556 -0.004 0.000 0.290 210 H C 0.375 175.916 175.328 0.354 0.000 1.050 210 H CA 0.502 56.748 56.048 0.331 0.000 1.309 210 H CB 0.216 30.228 29.762 0.418 0.000 1.392 210 H HN 0.597 nan 8.280 nan 0.000 0.554 211 Q N 0.512 119.971 119.800 -0.569 0.000 2.325 211 Q HA 0.439 4.776 4.340 -0.004 0.000 0.270 211 Q C -1.532 174.219 176.000 -0.414 0.000 1.020 211 Q CA -0.910 54.494 55.803 -0.664 0.000 0.785 211 Q CB 1.294 29.532 28.738 -0.834 0.000 1.259 211 Q HN 0.238 nan 8.270 nan 0.000 0.452 212 F N -0.578 119.109 119.950 -0.439 0.000 2.894 212 F HA 0.748 5.272 4.527 -0.004 0.000 0.332 212 F C -0.608 175.103 175.800 -0.148 0.000 1.192 212 F CA -1.040 56.856 58.000 -0.173 0.000 0.980 212 F CB 0.722 39.687 39.000 -0.060 0.000 1.448 212 F HN 0.318 nan 8.300 nan 0.000 0.514 213 T N -1.108 113.465 114.554 0.030 0.000 2.940 213 T HA 0.646 4.993 4.350 -0.004 0.000 0.288 213 T C -1.148 173.509 174.700 -0.073 0.000 1.033 213 T CA -0.643 61.387 62.100 -0.117 0.000 1.033 213 T CB 2.161 70.978 68.868 -0.085 0.000 1.079 213 T HN 0.939 nan 8.240 nan 0.000 0.496 214 Q N 0.687 120.410 119.800 -0.130 0.000 2.377 214 Q HA 0.588 4.925 4.340 -0.004 0.000 0.279 214 Q C -1.892 174.052 176.000 -0.093 0.000 1.049 214 Q CA -0.878 54.881 55.803 -0.073 0.000 0.825 214 Q CB 2.134 30.809 28.738 -0.105 0.000 1.401 214 Q HN 0.804 nan 8.270 nan 0.000 0.404 215 I N 2.543 123.075 120.570 -0.063 0.000 2.382 215 I HA 0.369 4.537 4.170 -0.004 0.000 0.286 215 I C -0.252 175.764 176.117 -0.167 0.000 1.002 215 I CA -0.483 60.757 61.300 -0.100 0.000 1.135 215 I CB 1.668 39.651 38.000 -0.028 0.000 1.288 215 I HN 0.467 nan 8.210 nan 0.000 0.448 216 E N 3.872 123.890 120.200 -0.303 0.000 2.222 216 E HA 0.716 5.064 4.350 -0.004 0.000 0.267 216 E C -0.237 175.895 176.600 -0.780 0.000 0.963 216 E CA -0.747 55.345 56.400 -0.513 0.000 0.837 216 E CB 2.566 32.006 29.700 -0.433 0.000 1.183 216 E HN 0.756 nan 8.360 nan 0.000 0.403 217 G N 0.695 108.691 108.800 -1.340 0.000 2.619 217 G HA2 0.585 4.543 3.960 -0.004 0.000 0.296 217 G HA3 0.585 4.543 3.960 -0.004 0.000 0.296 217 G C -1.850 172.628 174.900 -0.702 0.000 1.334 217 G CA -0.470 43.937 45.100 -1.156 0.000 0.934 217 G HN 0.254 nan 8.290 nan 0.000 0.476 218 L N 1.003 121.988 121.223 -0.396 0.000 2.476 218 L HA 0.703 5.041 4.340 -0.004 0.000 0.269 218 L C -1.251 175.381 176.870 -0.396 0.000 0.965 218 L CA -0.731 53.903 54.840 -0.343 0.000 0.845 218 L CB 2.125 43.986 42.059 -0.331 0.000 1.259 218 L HN 0.364 nan 8.230 nan 0.000 0.403 219 V N 5.767 125.330 119.914 -0.585 0.000 2.384 219 V HA 0.625 4.743 4.120 -0.004 0.000 0.287 219 V C -0.575 175.203 176.094 -0.528 0.000 1.020 219 V CA -0.548 61.338 62.300 -0.690 0.000 0.850 219 V CB 1.840 33.028 31.823 -1.060 0.000 0.987 219 V HN 0.534 nan 8.190 nan 0.000 0.436 220 V N 4.344 124.015 119.914 -0.405 0.000 2.444 220 V HA 0.695 4.813 4.120 -0.004 0.000 0.294 220 V C -0.601 175.422 176.094 -0.118 0.000 1.022 220 V CA -0.302 61.801 62.300 -0.329 0.000 0.850 220 V CB 1.702 33.142 31.823 -0.640 0.000 0.992 220 V HN 0.921 nan 8.190 nan 0.000 0.426 221 D N 2.312 122.762 120.400 0.083 0.000 2.665 221 D HA 0.371 5.009 4.640 -0.004 0.000 0.287 221 D C 0.640 177.032 176.300 0.153 0.000 1.266 221 D CA -0.716 53.423 54.000 0.232 0.000 0.830 221 D CB 2.210 43.055 40.800 0.075 0.000 1.356 221 D HN 0.259 nan 8.370 nan 0.000 0.437 222 K N -0.277 120.090 120.400 -0.054 0.000 1.985 222 K HA 0.006 4.324 4.320 -0.004 0.000 0.210 222 K C 0.400 176.934 176.600 -0.109 0.000 1.047 222 K CA 1.066 57.184 56.287 -0.282 0.000 0.932 222 K CB -0.021 32.276 32.500 -0.339 0.000 0.716 222 K HN 0.188 nan 8.250 nan 0.000 0.439 223 N N 1.089 119.766 118.700 -0.038 0.000 2.671 223 N HA 0.130 4.868 4.740 -0.004 0.000 0.303 223 N C -0.855 174.683 175.510 0.047 0.000 1.351 223 N CA 0.024 53.073 53.050 -0.000 0.000 0.991 223 N CB 0.308 38.794 38.487 -0.002 0.000 1.307 223 N HN 0.064 nan 8.380 nan 0.000 0.512 224 I N 1.019 121.631 120.570 0.070 0.000 2.556 224 I HA 0.047 4.215 4.170 -0.004 0.000 0.284 224 I C 0.703 176.901 176.117 0.135 0.000 1.114 224 I CA 0.387 61.768 61.300 0.136 0.000 1.418 224 I CB 0.135 38.229 38.000 0.157 0.000 1.394 224 I HN -0.051 nan 8.210 nan 0.000 0.552 225 K N 5.143 125.630 120.400 0.144 0.000 2.395 225 K HA 0.386 4.704 4.320 -0.004 0.000 0.247 225 K C 0.634 177.287 176.600 0.089 0.000 0.973 225 K CA -0.820 55.526 56.287 0.098 0.000 0.828 225 K CB 2.433 34.969 32.500 0.060 0.000 1.272 225 K HN 0.416 nan 8.250 nan 0.000 0.439 226 M N 1.271 120.901 119.600 0.049 0.000 2.296 226 M HA -0.173 4.304 4.480 -0.004 0.000 0.265 226 M C 1.620 177.888 176.300 -0.053 0.000 1.064 226 M CA 1.972 57.275 55.300 0.006 0.000 1.109 226 M CB 0.018 32.628 32.600 0.016 0.000 1.396 226 M HN 0.732 nan 8.290 nan 0.000 0.430 227 S N -0.140 115.544 115.700 -0.027 0.000 2.400 227 S HA -0.179 4.288 4.470 -0.004 0.000 0.232 227 S C 1.386 175.943 174.600 -0.072 0.000 1.025 227 S CA 1.545 59.720 58.200 -0.042 0.000 0.993 227 S CB -0.771 62.421 63.200 -0.012 0.000 0.808 227 S HN 0.531 nan 8.310 nan 0.000 0.478 228 D N 1.528 121.898 120.400 -0.051 0.000 2.117 228 D HA 0.010 4.647 4.640 -0.004 0.000 0.198 228 D C 1.894 177.974 176.300 -0.367 0.000 0.982 228 D CA 0.816 54.792 54.000 -0.041 0.000 0.828 228 D CB -0.547 40.362 40.800 0.181 0.000 0.967 228 D HN 0.381 nan 8.370 nan 0.000 0.464 229 L N 1.387 122.218 121.223 -0.653 0.000 1.989 229 L HA -0.170 4.167 4.340 -0.004 0.000 0.211 229 L C 2.106 178.674 176.870 -0.504 0.000 1.071 229 L CA 1.896 56.108 54.840 -1.047 0.000 0.749 229 L CB -0.465 41.245 42.059 -0.583 0.000 0.890 229 L HN -0.143 nan 8.230 nan 0.000 0.431 230 K N -0.805 119.432 120.400 -0.272 0.000 2.009 230 K HA -0.163 4.154 4.320 -0.004 0.000 0.210 230 K C 2.043 178.548 176.600 -0.158 0.000 1.049 230 K CA 1.617 57.803 56.287 -0.168 0.000 0.929 230 K CB -0.880 31.559 32.500 -0.101 0.000 0.714 230 K HN 0.506 nan 8.250 nan 0.000 0.440 231 G N 0.169 108.886 108.800 -0.137 0.000 2.574 231 G HA2 -0.336 3.622 3.960 -0.004 0.000 0.220 231 G HA3 -0.336 3.622 3.960 -0.004 0.000 0.220 231 G C 1.442 176.269 174.900 -0.121 0.000 1.173 231 G CA 1.839 46.878 45.100 -0.102 0.000 0.772 231 G HN 0.424 nan 8.290 nan 0.000 0.585 232 T N 1.457 115.915 114.554 -0.159 0.000 2.708 232 T HA -0.035 4.313 4.350 -0.004 0.000 0.266 232 T C 2.451 177.027 174.700 -0.207 0.000 1.037 232 T CA 1.130 63.149 62.100 -0.136 0.000 1.146 232 T CB -0.282 68.570 68.868 -0.026 0.000 0.865 232 T HN 0.195 nan 8.240 nan 0.000 0.435 233 L N 0.851 121.924 121.223 -0.249 0.000 2.081 233 L HA -0.168 4.169 4.340 -0.004 0.000 0.212 233 L C 2.684 179.482 176.870 -0.120 0.000 1.080 233 L CA 1.544 56.262 54.840 -0.204 0.000 0.754 233 L CB -0.722 41.239 42.059 -0.163 0.000 0.893 233 L HN 0.381 nan 8.230 nan 0.000 0.433 234 E N 0.038 120.177 120.200 -0.103 0.000 2.152 234 E HA -0.157 4.190 4.350 -0.004 0.000 0.192 234 E C 2.378 178.934 176.600 -0.072 0.000 0.983 234 E CA 0.735 57.099 56.400 -0.061 0.000 0.818 234 E CB -0.067 29.603 29.700 -0.050 0.000 0.758 234 E HN 0.477 nan 8.360 nan 0.000 0.467 235 L N 0.631 121.783 121.223 -0.119 0.000 2.017 235 L HA -0.180 4.158 4.340 -0.004 0.000 0.208 235 L C 2.483 179.253 176.870 -0.167 0.000 1.073 235 L CA 0.775 55.523 54.840 -0.154 0.000 0.745 235 L CB -0.444 41.479 42.059 -0.227 0.000 0.894 235 L HN 0.062 nan 8.230 nan 0.000 0.432 236 V N 0.268 120.076 119.914 -0.178 0.000 2.252 236 V HA -0.360 3.758 4.120 -0.004 0.000 0.249 236 V C 2.773 178.832 176.094 -0.059 0.000 1.056 236 V CA 2.043 64.271 62.300 -0.121 0.000 1.022 236 V CB -0.986 30.783 31.823 -0.090 0.000 0.641 236 V HN 0.516 nan 8.190 nan 0.000 0.445 237 A N -0.316 122.503 122.820 -0.001 0.000 1.902 237 A HA -0.289 4.029 4.320 -0.004 0.000 0.217 237 A C 2.329 179.964 177.584 0.085 0.000 1.181 237 A CA 2.281 54.387 52.037 0.115 0.000 0.623 237 A CB -0.544 18.542 19.000 0.144 0.000 0.818 237 A HN 0.554 nan 8.150 nan 0.000 0.443 238 K N -0.232 120.179 120.400 0.018 0.000 2.103 238 K HA -0.228 4.089 4.320 -0.004 0.000 0.207 238 K C 2.073 178.652 176.600 -0.036 0.000 1.048 238 K CA 1.960 58.248 56.287 0.002 0.000 0.930 238 K CB -0.121 32.363 32.500 -0.027 0.000 0.716 238 K HN 0.332 nan 8.250 nan 0.000 0.444 239 K N 0.573 120.923 120.400 -0.083 0.000 2.103 239 K HA -0.031 4.287 4.320 -0.004 0.000 0.204 239 K C 1.844 178.356 176.600 -0.148 0.000 1.052 239 K CA 1.077 57.299 56.287 -0.109 0.000 0.945 239 K CB -0.017 32.404 32.500 -0.132 0.000 0.722 239 K HN 0.162 nan 8.250 nan 0.000 0.443 240 L N -1.028 120.056 121.223 -0.232 0.000 2.068 240 L HA 0.021 4.359 4.340 -0.004 0.000 0.204 240 L C 1.010 177.545 176.870 -0.559 0.000 1.076 240 L CA 0.943 55.473 54.840 -0.517 0.000 0.753 240 L CB -0.013 41.538 42.059 -0.847 0.000 0.910 240 L HN 0.126 nan 8.230 nan 0.000 0.439 241 F N -0.680 119.255 119.950 -0.025 0.000 2.724 241 F HA 0.455 4.979 4.527 -0.004 0.000 0.310 241 F C 1.028 176.814 175.800 -0.024 0.000 1.107 241 F CA -0.049 57.934 58.000 -0.029 0.000 1.218 241 F CB 0.152 39.142 39.000 -0.017 0.000 1.042 241 F HN 0.054 nan 8.300 nan 0.000 0.540 242 G N 0.965 109.817 108.800 0.087 0.000 2.829 242 G HA2 0.044 4.002 3.960 -0.004 0.000 0.628 242 G HA3 0.044 4.002 3.960 -0.004 0.000 0.628 242 G C 0.629 175.565 174.900 0.060 0.000 1.412 242 G CA -0.375 44.757 45.100 0.054 0.000 0.864 242 G HN 0.512 nan 8.290 nan 0.000 0.544 243 A N -1.112 121.728 122.820 0.032 0.000 2.147 243 A HA 0.378 4.695 4.320 -0.004 0.000 0.211 243 A C 1.693 179.294 177.584 0.028 0.000 1.160 243 A CA 1.921 53.973 52.037 0.024 0.000 0.781 243 A CB 0.069 19.073 19.000 0.007 0.000 0.842 243 A HN 0.573 nan 8.150 nan 0.000 0.475 244 D N -0.793 119.624 120.400 0.028 0.000 2.350 244 D HA 0.094 4.732 4.640 -0.004 0.000 0.213 244 D C 0.831 177.145 176.300 0.024 0.000 1.031 244 D CA 0.151 54.163 54.000 0.021 0.000 0.861 244 D CB 0.032 40.840 40.800 0.012 0.000 0.926 244 D HN 0.129 nan 8.370 nan 0.000 0.520 245 R N 1.594 122.118 120.500 0.041 0.000 2.537 245 R HA 0.125 4.463 4.340 -0.004 0.000 0.280 245 R C -0.139 176.188 176.300 0.044 0.000 1.058 245 R CA 0.142 56.261 56.100 0.032 0.000 1.057 245 R CB 0.064 30.413 30.300 0.081 0.000 0.973 245 R HN -0.041 nan 8.270 nan 0.000 0.438 246 E N 3.611 123.824 120.200 0.021 0.000 2.249 246 E HA 0.327 4.674 4.350 -0.004 0.000 0.280 246 E C -0.395 176.370 176.600 0.276 0.000 1.016 246 E CA -0.590 55.877 56.400 0.111 0.000 0.830 246 E CB 0.695 30.430 29.700 0.058 0.000 1.081 246 E HN 0.582 nan 8.360 nan 0.000 0.395 247 I N -0.035 120.730 120.570 0.325 0.000 3.067 247 I HA 0.652 4.820 4.170 -0.004 0.000 0.312 247 I C -0.712 175.443 176.117 0.065 0.000 1.073 247 I CA -1.122 60.362 61.300 0.306 0.000 1.016 247 I CB 2.074 40.154 38.000 0.133 0.000 1.227 247 I HN 0.272 nan 8.210 nan 0.000 0.456 248 R N 3.261 123.607 120.500 -0.258 0.000 2.538 248 R HA 0.627 4.964 4.340 -0.004 0.000 0.292 248 R C -2.074 174.037 176.300 -0.315 0.000 1.008 248 R CA -0.594 55.149 56.100 -0.595 0.000 0.896 248 R CB 1.653 31.020 30.300 -1.555 0.000 1.187 248 R HN 0.776 nan 8.270 nan 0.000 0.440 249 L N 5.109 126.198 121.223 -0.223 0.000 2.282 249 L HA 0.581 4.919 4.340 -0.004 0.000 0.288 249 L C -0.194 176.598 176.870 -0.131 0.000 1.033 249 L CA -0.708 54.058 54.840 -0.124 0.000 0.807 249 L CB 1.604 43.613 42.059 -0.083 0.000 1.209 249 L HN 0.583 nan 8.230 nan 0.000 0.423 250 R N 4.042 124.489 120.500 -0.088 0.000 2.532 250 R HA 0.430 4.768 4.340 -0.004 0.000 0.297 250 R C -2.574 173.705 176.300 -0.034 0.000 0.984 250 R CA -1.963 54.090 56.100 -0.078 0.000 0.884 250 R CB 2.061 32.307 30.300 -0.091 0.000 1.182 250 R HN 0.306 nan 8.270 nan 0.000 0.442 251 P HA 0.002 nan 4.420 nan 0.000 0.267 251 P C -0.382 176.895 177.300 -0.038 0.000 1.200 251 P CA 0.196 63.284 63.100 -0.021 0.000 0.772 251 P CB 1.100 32.787 31.700 -0.022 0.000 0.855 252 S N 1.511 117.175 115.700 -0.060 0.000 3.127 252 S HA 0.639 5.107 4.470 -0.004 0.000 0.314 252 S C -2.187 172.292 174.600 -0.203 0.000 1.238 252 S CA -0.450 57.658 58.200 -0.154 0.000 1.074 252 S CB 0.266 63.319 63.200 -0.247 0.000 1.417 252 S HN 0.414 nan 8.310 nan 0.000 0.597 253 Y N 0.775 120.647 120.300 -0.713 0.000 2.376 253 Y HA 0.623 5.171 4.550 -0.004 0.000 0.321 253 Y C -2.430 172.867 175.900 -1.004 0.000 1.189 253 Y CA -0.745 57.001 58.100 -0.590 0.000 1.069 253 Y CB 0.837 39.114 38.460 -0.304 0.000 1.292 253 Y HN 0.620 nan 8.280 nan 0.000 0.430 254 F N 6.206 125.513 119.950 -1.073 0.000 2.599 254 F HA 0.540 5.064 4.527 -0.004 0.000 0.311 254 F C -1.995 172.907 175.800 -1.496 0.000 1.076 254 F CA -2.452 54.840 58.000 -1.181 0.000 0.937 254 F CB 1.740 40.124 39.000 -1.027 0.000 1.282 254 F HN 0.239 nan 8.300 nan 0.000 0.460 255 P HA -0.164 nan 4.420 nan 0.000 0.216 255 P C 1.058 178.076 177.300 -0.470 0.000 1.150 255 P CA 1.781 64.511 63.100 -0.617 0.000 0.843 255 P CB -0.065 31.423 31.700 -0.354 0.000 0.787 256 F N -2.169 117.732 119.950 -0.081 0.000 2.776 256 F HA 0.260 4.785 4.527 -0.004 0.000 0.300 256 F C 0.827 176.672 175.800 0.074 0.000 1.116 256 F CA -0.157 57.825 58.000 -0.030 0.000 1.375 256 F CB -1.393 37.586 39.000 -0.035 0.000 1.109 256 F HN -0.179 nan 8.300 nan 0.000 0.585 257 T N -1.598 113.008 114.554 0.088 0.000 2.916 257 T HA 0.709 5.057 4.350 -0.004 0.000 0.292 257 T C -1.216 173.575 174.700 0.152 0.000 1.055 257 T CA -0.648 61.569 62.100 0.195 0.000 1.009 257 T CB 2.830 71.852 68.868 0.257 0.000 1.118 257 T HN 0.131 nan 8.240 nan 0.000 0.497 258 E N 1.112 121.407 120.200 0.158 0.000 2.537 258 E HA 0.462 4.809 4.350 -0.004 0.000 0.301 258 E C -3.122 173.521 176.600 0.072 0.000 0.990 258 E CA -1.134 55.336 56.400 0.117 0.000 0.828 258 E CB 1.481 31.277 29.700 0.159 0.000 1.243 258 E HN 0.496 nan 8.360 nan 0.000 0.414 259 P HA 0.342 nan 4.420 nan 0.000 0.271 259 P C -0.814 176.551 177.300 0.109 0.000 1.244 259 P CA -0.395 62.753 63.100 0.079 0.000 0.793 259 P CB 0.725 32.460 31.700 0.058 0.000 0.984 260 S N -1.111 114.649 115.700 0.100 0.000 2.697 260 S HA 0.731 5.198 4.470 -0.004 0.000 0.289 260 S C -0.992 173.698 174.600 0.150 0.000 1.149 260 S CA -0.635 57.672 58.200 0.178 0.000 0.850 260 S CB 1.847 65.125 63.200 0.131 0.000 1.151 260 S HN 0.395 nan 8.310 nan 0.000 0.491 261 V N 0.585 120.664 119.914 0.275 0.000 3.147 261 V HA 0.578 4.696 4.120 -0.004 0.000 0.299 261 V C -1.947 174.312 176.094 0.275 0.000 1.302 261 V CA -0.464 61.943 62.300 0.180 0.000 1.015 261 V CB 2.168 34.054 31.823 0.107 0.000 1.086 261 V HN 0.907 nan 8.190 nan 0.000 0.437 262 E N 2.811 123.107 120.200 0.161 0.000 2.288 262 E HA 0.635 4.983 4.350 -0.004 0.000 0.268 262 E C -1.634 175.006 176.600 0.067 0.000 0.885 262 E CA -0.577 55.921 56.400 0.164 0.000 0.767 262 E CB 2.525 32.311 29.700 0.142 0.000 1.220 262 E HN 0.518 nan 8.360 nan 0.000 0.427 263 V N 2.288 122.247 119.914 0.075 0.000 2.448 263 V HA 0.314 4.432 4.120 -0.004 0.000 0.295 263 V C -0.359 175.764 176.094 0.048 0.000 1.025 263 V CA -0.940 61.379 62.300 0.032 0.000 0.859 263 V CB 1.827 33.680 31.823 0.051 0.000 0.988 263 V HN 0.533 nan 8.190 nan 0.000 0.431 264 D N 2.249 122.650 120.400 0.002 0.000 2.217 264 D HA 0.572 5.209 4.640 -0.004 0.000 0.248 264 D C -0.517 175.903 176.300 0.200 0.000 1.008 264 D CA -0.267 53.793 54.000 0.100 0.000 0.914 264 D CB 2.910 43.772 40.800 0.103 0.000 1.182 264 D HN 0.360 nan 8.370 nan 0.000 0.451 265 V N 0.617 120.638 119.914 0.179 0.000 2.769 265 V HA 0.335 4.453 4.120 -0.004 0.000 0.312 265 V C 0.205 176.361 176.094 0.103 0.000 1.058 265 V CA -0.351 62.006 62.300 0.094 0.000 0.952 265 V CB 1.837 33.425 31.823 -0.392 0.000 1.019 265 V HN 0.663 nan 8.190 nan 0.000 0.445 284 I N 2.391 123.103 120.570 0.236 0.000 2.499 284 I HA 0.238 4.406 4.170 -0.004 0.000 0.288 284 I C 0.012 176.198 176.117 0.115 0.000 1.048 284 I CA -0.942 60.429 61.300 0.118 0.000 1.062 284 I CB 1.732 39.748 38.000 0.027 0.000 1.238 284 I HN 0.419 nan 8.210 nan 0.000 0.426 285 E N 5.623 125.887 120.200 0.106 0.000 2.344 285 E HA 0.198 4.546 4.350 -0.004 0.000 0.270 285 E C 0.079 176.750 176.600 0.118 0.000 1.021 285 E CA 0.112 56.576 56.400 0.106 0.000 0.887 285 E CB 1.218 30.982 29.700 0.106 0.000 0.997 285 E HN 0.706 nan 8.360 nan 0.000 0.429 286 I N 1.221 121.874 120.570 0.139 0.000 4.706 286 I HA 0.239 4.407 4.170 -0.004 0.000 0.321 286 I C -0.165 176.055 176.117 0.172 0.000 1.249 286 I CA -0.293 61.113 61.300 0.176 0.000 1.321 286 I CB 0.379 38.534 38.000 0.259 0.000 1.342 286 I HN 0.193 nan 8.210 nan 0.000 0.463 287 L N 1.777 123.096 121.223 0.159 0.000 2.386 287 L HA 0.859 5.197 4.340 -0.004 0.000 0.271 287 L C -0.099 176.864 176.870 0.155 0.000 0.993 287 L CA -0.597 54.338 54.840 0.159 0.000 0.819 287 L CB 2.034 44.175 42.059 0.136 0.000 1.294 287 L HN 0.169 nan 8.230 nan 0.000 0.414 288 G N 1.224 110.101 108.800 0.130 0.000 2.448 288 G HA2 0.878 4.836 3.960 -0.004 0.000 0.324 288 G HA3 0.878 4.836 3.960 -0.004 0.000 0.324 288 G C -1.407 173.518 174.900 0.042 0.000 1.203 288 G CA -0.207 44.936 45.100 0.071 0.000 0.954 288 G HN 0.840 nan 8.290 nan 0.000 0.480 289 A N -0.244 122.636 122.820 0.099 0.000 2.566 289 A HA 1.000 5.318 4.320 -0.004 0.000 0.290 289 A C -0.202 177.539 177.584 0.261 0.000 1.071 289 A CA 0.041 52.187 52.037 0.182 0.000 0.658 289 A CB 1.431 20.571 19.000 0.233 0.000 1.285 289 A HN 2.238 nan 8.150 nan 0.000 0.427 290 G N -0.381 108.578 108.800 0.265 0.000 2.548 290 G HA2 0.578 4.535 3.960 -0.004 0.000 0.301 290 G HA3 0.578 4.535 3.960 -0.004 0.000 0.301 290 G C -1.158 173.893 174.900 0.252 0.000 1.349 290 G CA -0.816 44.438 45.100 0.256 0.000 0.792 290 G HN 0.620 nan 8.290 nan 0.000 0.481 291 M N 1.252 120.974 119.600 0.203 0.000 2.185 291 M HA 0.287 4.764 4.480 -0.004 0.000 0.357 291 M C 0.534 176.934 176.300 0.167 0.000 1.260 291 M CA -0.540 54.876 55.300 0.193 0.000 1.124 291 M CB 0.966 33.646 32.600 0.133 0.000 1.600 291 M HN 0.186 nan 8.290 nan 0.000 0.467 292 V N 3.958 123.958 119.914 0.144 0.000 2.599 292 V HA -0.062 4.055 4.120 -0.004 0.000 0.300 292 V C 1.025 177.197 176.094 0.130 0.000 1.034 292 V CA -0.079 62.298 62.300 0.127 0.000 1.115 292 V CB -0.280 31.568 31.823 0.041 0.000 0.934 292 V HN 0.637 nan 8.190 nan 0.000 0.485 293 H N 8.565 127.683 119.070 0.081 0.000 2.964 293 H HA 0.068 4.622 4.556 -0.003 0.000 0.328 293 H C -1.414 173.952 175.328 0.062 0.000 1.030 293 H CA -1.385 54.704 56.048 0.068 0.000 1.445 293 H CB 1.768 31.569 29.762 0.065 0.000 1.449 293 H HN 0.422 nan 8.280 nan 0.000 0.581 294 P HA -0.169 nan 4.420 nan 0.000 0.217 294 P C 0.954 178.353 177.300 0.165 0.000 1.148 294 P CA 1.072 64.211 63.100 0.066 0.000 0.828 294 P CB 0.462 32.158 31.700 -0.007 0.000 0.783 295 N N -0.341 118.548 118.700 0.315 0.000 2.166 295 N HA -0.093 4.645 4.740 -0.004 0.000 0.186 295 N C 1.824 177.428 175.510 0.156 0.000 1.019 295 N CA 0.905 54.091 53.050 0.226 0.000 0.856 295 N CB -1.170 37.446 38.487 0.216 0.000 0.993 295 N HN 0.081 nan 8.380 nan 0.000 0.426 296 V N 1.619 121.634 119.914 0.168 0.000 2.307 296 V HA -0.142 3.975 4.120 -0.004 0.000 0.245 296 V C 2.420 178.563 176.094 0.082 0.000 1.045 296 V CA 1.092 63.451 62.300 0.099 0.000 1.024 296 V CB -0.582 31.301 31.823 0.100 0.000 0.651 296 V HN 0.178 nan 8.190 nan 0.000 0.449 297 L N -0.367 120.908 121.223 0.087 0.000 1.989 297 L HA -0.177 4.161 4.340 -0.004 0.000 0.211 297 L C 2.788 179.761 176.870 0.170 0.000 1.071 297 L CA 1.599 56.499 54.840 0.101 0.000 0.749 297 L CB -0.758 41.358 42.059 0.095 0.000 0.890 297 L HN 0.300 nan 8.230 nan 0.000 0.431 298 E N -0.130 120.157 120.200 0.145 0.000 2.077 298 E HA -0.219 4.129 4.350 -0.004 0.000 0.193 298 E C 2.246 178.919 176.600 0.121 0.000 0.989 298 E CA 1.398 57.877 56.400 0.132 0.000 0.800 298 E CB -0.251 29.517 29.700 0.114 0.000 0.746 298 E HN 0.546 nan 8.360 nan 0.000 0.452 299 M N -0.253 119.417 119.600 0.117 0.000 2.279 299 M HA -0.081 4.397 4.480 -0.004 0.000 0.264 299 M C 1.812 178.198 176.300 0.144 0.000 1.062 299 M CA 1.313 56.685 55.300 0.120 0.000 1.099 299 M CB -0.021 32.636 32.600 0.095 0.000 1.394 299 M HN -0.026 nan 8.290 nan 0.000 0.426 300 A N -0.616 122.296 122.820 0.153 0.000 2.465 300 A HA 0.511 4.829 4.320 -0.004 0.000 0.255 300 A C 1.327 179.020 177.584 0.182 0.000 1.274 300 A CA 0.477 52.623 52.037 0.180 0.000 0.920 300 A CB -0.212 18.894 19.000 0.177 0.000 1.033 300 A HN 0.594 nan 8.150 nan 0.000 0.516 301 G N -1.457 107.428 108.800 0.140 0.000 2.134 301 G HA2 -0.212 3.745 3.960 -0.004 0.000 0.209 301 G HA3 -0.212 3.745 3.960 -0.004 0.000 0.209 301 G C -0.108 174.741 174.900 -0.085 0.000 0.993 301 G CA -0.126 44.984 45.100 0.017 0.000 0.669 301 G HN 0.289 nan 8.290 nan 0.000 0.519 302 F N 0.612 120.543 119.950 -0.032 0.000 2.378 302 F HA 0.553 5.078 4.527 -0.004 0.000 0.325 302 F C 0.617 176.446 175.800 0.048 0.000 1.097 302 F CA -0.549 57.424 58.000 -0.045 0.000 1.079 302 F CB 1.141 40.072 39.000 -0.115 0.000 1.240 302 F HN -0.020 nan 8.300 nan 0.000 0.519 303 D N 0.458 121.038 120.400 0.301 0.000 2.359 303 D HA 0.123 4.761 4.640 -0.004 0.000 0.230 303 D C 0.439 176.905 176.300 0.278 0.000 1.118 303 D CA -0.087 54.053 54.000 0.235 0.000 0.844 303 D CB 1.319 42.236 40.800 0.194 0.000 1.059 303 D HN 0.515 nan 8.370 nan 0.000 0.493 304 S N 3.079 118.891 115.700 0.188 0.000 2.562 304 S HA -0.046 4.421 4.470 -0.004 0.000 0.221 304 S C 1.310 175.971 174.600 0.102 0.000 0.975 304 S CA -0.098 58.192 58.200 0.149 0.000 0.918 304 S CB 0.095 63.356 63.200 0.102 0.000 0.772 304 S HN 0.437 nan 8.310 nan 0.000 0.531 305 N N 1.555 120.309 118.700 0.091 0.000 2.331 305 N HA 0.018 4.755 4.740 -0.004 0.000 0.180 305 N C 1.494 177.022 175.510 0.030 0.000 1.019 305 N CA 0.921 54.002 53.050 0.053 0.000 0.881 305 N CB -0.059 38.455 38.487 0.045 0.000 0.972 305 N HN 0.446 nan 8.380 nan 0.000 0.435 306 E N -0.240 119.988 120.200 0.048 0.000 2.132 306 E HA 0.080 4.428 4.350 -0.004 0.000 0.193 306 E C -0.076 176.415 176.600 -0.182 0.000 0.951 306 E CA 0.437 56.790 56.400 -0.078 0.000 0.843 306 E CB 0.019 29.674 29.700 -0.075 0.000 0.807 306 E HN 0.271 nan 8.360 nan 0.000 0.467 307 Y N 1.118 121.474 120.300 0.093 0.000 2.330 307 Y HA 0.198 4.746 4.550 -0.004 0.000 0.336 307 Y C 0.757 176.670 175.900 0.022 0.000 1.036 307 Y CA -0.621 57.522 58.100 0.073 0.000 1.125 307 Y CB 1.399 39.946 38.460 0.144 0.000 1.194 307 Y HN -0.144 nan 8.280 nan 0.000 0.469 308 S N 1.144 116.921 115.700 0.128 0.000 2.747 308 S HA 0.977 5.444 4.470 -0.004 0.000 0.300 308 S C -0.133 174.488 174.600 0.035 0.000 1.121 308 S CA -0.580 57.667 58.200 0.079 0.000 0.995 308 S CB 2.017 65.257 63.200 0.067 0.000 1.113 308 S HN 0.908 nan 8.310 nan 0.000 0.547 309 G N -0.297 108.517 108.800 0.022 0.000 2.690 309 G HA2 0.687 4.644 3.960 -0.004 0.000 0.291 309 G HA3 0.687 4.644 3.960 -0.004 0.000 0.291 309 G C -1.499 173.450 174.900 0.082 0.000 1.403 309 G CA -0.951 44.115 45.100 -0.057 0.000 0.864 309 G HN 1.017 nan 8.290 nan 0.000 0.480 310 F N -0.872 119.104 119.950 0.043 0.000 2.599 310 F HA 0.947 5.471 4.527 -0.004 0.000 0.311 310 F C -0.224 175.640 175.800 0.107 0.000 1.076 310 F CA -1.651 56.405 58.000 0.094 0.000 0.937 310 F CB 1.726 40.805 39.000 0.132 0.000 1.282 310 F HN 0.896 nan 8.300 nan 0.000 0.460 311 A N 2.150 125.212 122.820 0.404 0.000 2.569 311 A HA 0.971 5.289 4.320 -0.004 0.000 0.290 311 A C -1.714 176.080 177.584 0.350 0.000 1.136 311 A CA -0.688 51.466 52.037 0.194 0.000 0.710 311 A CB 1.696 20.681 19.000 -0.026 0.000 1.303 311 A HN 1.457 nan 8.150 nan 0.000 0.413 312 F N -2.095 117.884 119.950 0.047 0.000 2.719 312 F HA 0.814 5.339 4.527 -0.004 0.000 0.309 312 F C -0.147 175.620 175.800 -0.054 0.000 1.138 312 F CA -0.376 57.636 58.000 0.019 0.000 0.943 312 F CB 1.144 40.194 39.000 0.083 0.000 1.304 312 F HN 1.084 nan 8.300 nan 0.000 0.445 313 G N 1.546 110.401 108.800 0.093 0.000 2.659 313 G HA2 0.726 4.683 3.960 -0.004 0.000 0.296 313 G HA3 0.726 4.683 3.960 -0.004 0.000 0.296 313 G C -1.680 173.308 174.900 0.147 0.000 1.369 313 G CA -0.962 44.143 45.100 0.008 0.000 0.937 313 G HN 1.180 nan 8.290 nan 0.000 0.485 314 M N 0.325 120.004 119.600 0.131 0.000 2.683 314 M HA 0.804 5.282 4.480 -0.004 0.000 0.274 314 M C -0.901 175.468 176.300 0.115 0.000 1.272 314 M CA -0.990 54.397 55.300 0.144 0.000 0.833 314 M CB 2.158 34.863 32.600 0.174 0.000 1.708 314 M HN 0.902 nan 8.290 nan 0.000 0.463 315 G N 1.213 110.090 108.800 0.128 0.000 2.660 315 G HA2 0.605 4.562 3.960 -0.004 0.000 0.305 315 G HA3 0.605 4.562 3.960 -0.004 0.000 0.305 315 G C -2.759 172.198 174.900 0.096 0.000 1.329 315 G CA -1.421 43.760 45.100 0.136 0.000 1.000 315 G HN 0.524 nan 8.290 nan 0.000 0.514 316 P HA -0.113 nan 4.420 nan 0.000 0.217 316 P C 0.921 178.186 177.300 -0.059 0.000 1.148 316 P CA 1.092 64.179 63.100 -0.021 0.000 0.828 316 P CB 0.477 32.132 31.700 -0.076 0.000 0.783 317 D N -1.199 119.178 120.400 -0.038 0.000 2.097 317 D HA -0.133 4.504 4.640 -0.004 0.000 0.195 317 D C 2.141 178.583 176.300 0.236 0.000 0.989 317 D CA 0.999 54.990 54.000 -0.016 0.000 0.827 317 D CB -0.342 40.574 40.800 0.194 0.000 0.966 317 D HN 0.054 nan 8.370 nan 0.000 0.456 318 R N 0.032 120.633 120.500 0.168 0.000 2.062 318 R HA -0.039 4.299 4.340 -0.004 0.000 0.231 318 R C 2.381 178.796 176.300 0.191 0.000 1.136 318 R CA 0.720 56.917 56.100 0.162 0.000 0.948 318 R CB -0.409 29.957 30.300 0.110 0.000 0.845 318 R HN 0.192 nan 8.270 nan 0.000 0.430 319 I N 0.689 121.367 120.570 0.179 0.000 2.113 319 I HA -0.379 3.789 4.170 -0.004 0.000 0.242 319 I C 2.556 178.785 176.117 0.185 0.000 1.057 319 I CA 1.848 63.268 61.300 0.200 0.000 1.314 319 I CB -0.377 37.672 38.000 0.082 0.000 1.022 319 I HN 0.252 nan 8.210 nan 0.000 0.408 320 A N -0.006 122.926 122.820 0.186 0.000 1.898 320 A HA -0.210 4.108 4.320 -0.004 0.000 0.216 320 A C 2.356 180.203 177.584 0.439 0.000 1.181 320 A CA 1.674 53.897 52.037 0.310 0.000 0.620 320 A CB -0.584 18.620 19.000 0.340 0.000 0.819 320 A HN 0.356 nan 8.150 nan 0.000 0.442 321 M N -1.294 118.574 119.600 0.446 0.000 2.065 321 M HA -0.175 4.303 4.480 -0.004 0.000 0.259 321 M C 2.238 178.676 176.300 0.230 0.000 1.069 321 M CA 1.829 57.325 55.300 0.326 0.000 1.110 321 M CB -0.537 32.201 32.600 0.231 0.000 1.328 321 M HN 0.466 nan 8.290 nan 0.000 0.405 322 L N 0.737 122.075 121.223 0.192 0.000 1.990 322 L HA -0.251 4.086 4.340 -0.004 0.000 0.213 322 L C 2.399 179.351 176.870 0.136 0.000 1.072 322 L CA 2.045 56.973 54.840 0.147 0.000 0.755 322 L CB -0.707 41.452 42.059 0.167 0.000 0.889 322 L HN 0.233 nan 8.230 nan 0.000 0.432 323 K N -1.991 118.491 120.400 0.136 0.000 2.057 323 K HA -0.207 4.110 4.320 -0.004 0.000 0.207 323 K C 1.771 178.255 176.600 -0.193 0.000 1.049 323 K CA 1.891 58.142 56.287 -0.060 0.000 0.931 323 K CB -0.244 32.064 32.500 -0.319 0.000 0.714 323 K HN 0.426 nan 8.250 nan 0.000 0.440 324 Y N -0.694 119.737 120.300 0.218 0.000 2.458 324 Y HA 0.266 4.813 4.550 -0.004 0.000 0.254 324 Y C 1.174 177.178 175.900 0.172 0.000 1.120 324 Y CA 0.279 58.505 58.100 0.211 0.000 1.282 324 Y CB 0.864 39.509 38.460 0.308 0.000 1.109 324 Y HN 0.309 nan 8.280 nan 0.000 0.526 325 G N 1.336 110.292 108.800 0.260 0.000 2.198 325 G HA2 -0.311 3.646 3.960 -0.004 0.000 0.257 325 G HA3 -0.311 3.646 3.960 -0.004 0.000 0.257 325 G C 0.011 175.034 174.900 0.205 0.000 1.042 325 G CA -0.034 45.177 45.100 0.185 0.000 0.791 325 G HN 0.330 nan 8.290 nan 0.000 0.502 326 I N 0.236 120.964 120.570 0.263 0.000 2.664 326 I HA 0.102 4.270 4.170 -0.004 0.000 0.284 326 I C 1.537 177.676 176.117 0.037 0.000 1.154 326 I CA 0.314 61.742 61.300 0.213 0.000 1.402 326 I CB 0.980 39.117 38.000 0.229 0.000 1.395 326 I HN 0.259 nan 8.210 nan 0.000 0.545 327 E N 4.028 124.226 120.200 -0.004 0.000 2.435 327 E HA -0.055 4.293 4.350 -0.004 0.000 0.195 327 E C -0.262 176.154 176.600 -0.306 0.000 1.029 327 E CA 0.581 56.925 56.400 -0.093 0.000 0.865 327 E CB 0.262 29.964 29.700 0.005 0.000 0.833 327 E HN 0.552 nan 8.360 nan 0.000 0.510 328 D N -0.749 119.254 120.400 -0.662 0.000 2.763 328 D HA 0.042 4.679 4.640 -0.004 0.000 0.235 328 D C 0.326 176.177 176.300 -0.747 0.000 1.334 328 D CA -0.438 53.099 54.000 -0.771 0.000 0.950 328 D CB 0.727 40.871 40.800 -1.094 0.000 1.433 328 D HN 0.121 nan 8.370 nan 0.000 0.580 329 I N 3.472 123.836 120.570 -0.344 0.000 2.700 329 I HA -0.149 4.018 4.170 -0.004 0.000 0.261 329 I C 1.718 177.830 176.117 -0.008 0.000 1.219 329 I CA 0.984 62.212 61.300 -0.119 0.000 1.463 329 I CB 0.220 38.286 38.000 0.110 0.000 1.092 329 I HN 0.286 nan 8.210 nan 0.000 0.452 330 R N -0.801 119.644 120.500 -0.092 0.000 2.200 330 R HA -0.086 4.252 4.340 -0.004 0.000 0.208 330 R C 1.866 178.233 176.300 0.112 0.000 1.033 330 R CA 0.567 56.748 56.100 0.135 0.000 1.000 330 R CB -0.208 30.153 30.300 0.101 0.000 0.906 330 R HN 0.342 nan 8.270 nan 0.000 0.462 331 Y N -0.230 119.877 120.300 -0.321 0.000 2.298 331 Y HA -0.216 4.332 4.550 -0.004 0.000 0.287 331 Y C 1.736 177.213 175.900 -0.706 0.000 1.164 331 Y CA 0.504 58.203 58.100 -0.668 0.000 1.229 331 Y CB -0.608 37.172 38.460 -1.135 0.000 0.977 331 Y HN -0.018 nan 8.280 nan 0.000 0.538 332 F N -2.397 117.437 119.950 -0.193 0.000 2.293 332 F HA -0.146 4.379 4.527 -0.004 0.000 0.300 332 F C 1.357 177.003 175.800 -0.256 0.000 1.086 332 F CA 0.816 58.711 58.000 -0.174 0.000 1.375 332 F CB -0.922 37.832 39.000 -0.411 0.000 1.045 332 F HN 0.039 nan 8.300 nan 0.000 0.516 333 Y N -2.424 118.051 120.300 0.291 0.000 2.500 333 Y HA 0.153 4.701 4.550 -0.003 0.000 0.246 333 Y C 1.885 177.878 175.900 0.156 0.000 1.146 333 Y CA 0.074 58.294 58.100 0.201 0.000 1.230 333 Y CB -0.218 38.330 38.460 0.146 0.000 1.214 333 Y HN -0.194 nan 8.280 nan 0.000 0.526 334 T N -0.682 114.008 114.554 0.227 0.000 3.031 334 T HA -0.038 4.310 4.350 -0.004 0.000 0.254 334 T C 0.641 175.422 174.700 0.135 0.000 1.060 334 T CA 0.672 62.865 62.100 0.155 0.000 1.135 334 T CB -0.121 68.806 68.868 0.099 0.000 0.896 334 T HN 0.318 nan 8.240 nan 0.000 0.472 335 N N 2.188 120.985 118.700 0.162 0.000 2.780 335 N HA -0.129 4.609 4.740 -0.004 0.000 0.248 335 N C -0.776 174.815 175.510 0.135 0.000 1.102 335 N CA 0.487 53.648 53.050 0.186 0.000 0.697 335 N CB -1.241 37.350 38.487 0.175 0.000 1.028 335 N HN 0.493 nan 8.380 nan 0.000 0.554 336 D N 0.909 121.374 120.400 0.109 0.000 2.424 336 D HA 0.162 4.800 4.640 -0.004 0.000 0.244 336 D C 1.648 178.013 176.300 0.109 0.000 1.134 336 D CA -0.037 54.008 54.000 0.074 0.000 0.881 336 D CB 1.353 42.160 40.800 0.012 0.000 1.191 336 D HN 0.066 nan 8.370 nan 0.000 0.445 337 V N 2.571 122.524 119.914 0.065 0.000 3.041 337 V HA -0.010 4.108 4.120 -0.004 0.000 0.260 337 V C 2.068 178.177 176.094 0.025 0.000 1.105 337 V CA 0.802 63.133 62.300 0.051 0.000 1.125 337 V CB -0.549 31.291 31.823 0.029 0.000 0.730 337 V HN 0.422 nan 8.190 nan 0.000 0.479 338 R N -1.001 119.513 120.500 0.024 0.000 2.193 338 R HA 0.119 4.457 4.340 -0.004 0.000 0.213 338 R C 1.941 178.244 176.300 0.006 0.000 1.055 338 R CA 1.406 57.499 56.100 -0.010 0.000 0.995 338 R CB -0.320 29.967 30.300 -0.022 0.000 0.893 338 R HN 0.591 nan 8.270 nan 0.000 0.459 339 F N 1.286 121.183 119.950 -0.088 0.000 2.053 339 F HA -0.061 4.464 4.527 -0.004 0.000 0.292 339 F C 1.794 177.612 175.800 0.030 0.000 1.125 339 F CA 1.320 59.288 58.000 -0.054 0.000 1.193 339 F CB -0.343 38.622 39.000 -0.060 0.000 0.996 339 F HN -0.176 nan 8.300 nan 0.000 0.470 340 L N 0.181 121.403 121.223 -0.002 0.000 2.079 340 L HA -0.219 4.119 4.340 -0.004 0.000 0.210 340 L C 2.151 178.981 176.870 -0.067 0.000 1.081 340 L CA 1.700 56.517 54.840 -0.038 0.000 0.752 340 L CB -0.933 41.155 42.059 0.048 0.000 0.896 340 L HN 0.239 nan 8.230 nan 0.000 0.433 341 E N -0.115 120.022 120.200 -0.104 0.000 2.409 341 E HA -0.197 4.150 4.350 -0.004 0.000 0.198 341 E C 1.932 178.378 176.600 -0.257 0.000 1.024 341 E CA 0.430 56.751 56.400 -0.132 0.000 0.861 341 E CB -0.021 29.619 29.700 -0.099 0.000 0.788 341 E HN 0.593 nan 8.360 nan 0.000 0.521 342 Q N -0.592 118.921 119.800 -0.478 0.000 2.472 342 Q HA -0.037 4.301 4.340 -0.004 0.000 0.208 342 Q C 0.502 175.895 176.000 -1.012 0.000 0.958 342 Q CA 0.592 55.927 55.803 -0.779 0.000 0.932 342 Q CB 0.196 28.302 28.738 -1.054 0.000 1.007 342 Q HN 0.344 nan 8.270 nan 0.000 0.508 343 F N -0.347 119.418 119.950 -0.309 0.000 2.684 343 F HA 0.243 4.768 4.527 -0.004 0.000 0.298 343 F C 1.385 177.086 175.800 -0.164 0.000 1.120 343 F CA -0.343 57.492 58.000 -0.274 0.000 1.332 343 F CB 0.426 39.218 39.000 -0.345 0.000 0.986 343 F HN -0.135 nan 8.300 nan 0.000 0.524 344 K N 1.097 121.465 120.400 -0.052 0.000 2.057 344 K HA 0.001 4.319 4.320 -0.004 0.000 0.207 344 K C 1.248 177.839 176.600 -0.015 0.000 1.049 344 K CA 0.939 57.209 56.287 -0.029 0.000 0.931 344 K CB -0.069 32.400 32.500 -0.052 0.000 0.714 344 K HN 0.250 nan 8.250 nan 0.000 0.440 345 A N 1.161 123.965 122.820 -0.027 0.000 2.279 345 A HA 0.373 4.691 4.320 -0.004 0.000 0.303 345 A C 0.285 177.874 177.584 0.009 0.000 1.108 345 A CA -0.729 51.299 52.037 -0.016 0.000 0.830 345 A CB 0.487 19.468 19.000 -0.031 0.000 1.106 345 A HN 0.075 nan 8.150 nan 0.000 0.493 346 V N -0.814 119.106 119.914 0.010 0.000 3.287 346 V HA 0.355 4.473 4.120 -0.004 0.000 0.306 346 V C -0.042 176.072 176.094 0.032 0.000 1.103 346 V CA -0.085 62.227 62.300 0.021 0.000 1.159 346 V CB 0.209 32.040 31.823 0.013 0.000 1.036 346 V HN 0.848 nan 8.190 nan 0.000 0.487 347 E N 1.169 121.394 120.200 0.042 0.000 2.238 347 E HA 0.499 4.847 4.350 -0.004 0.000 0.267 347 E C -1.328 175.291 176.600 0.032 0.000 0.887 347 E CA -0.643 55.788 56.400 0.051 0.000 0.769 347 E CB 1.989 31.739 29.700 0.083 0.000 1.187 347 E HN 1.022 nan 8.360 nan 0.000 0.416 348 D N 0.453 120.870 120.400 0.028 0.000 2.616 348 D HA 0.288 4.925 4.640 -0.004 0.000 0.260 348 D C 0.772 177.083 176.300 0.017 0.000 1.158 348 D CA -0.610 53.401 54.000 0.017 0.000 1.085 348 D CB 0.866 41.672 40.800 0.011 0.000 1.222 348 D HN 0.163 nan 8.370 nan 0.000 0.626 349 R N -0.677 119.828 120.500 0.009 0.000 2.082 349 R HA 0.328 4.665 4.340 -0.004 0.000 0.228 349 R C 0.980 177.288 176.300 0.015 0.000 1.140 349 R CA 1.770 57.875 56.100 0.008 0.000 0.920 349 R CB -0.664 29.638 30.300 0.003 0.000 0.828 349 R HN 0.676 nan 8.270 nan 0.000 0.430 350 G N -0.718 108.089 108.800 0.012 0.000 2.302 350 G HA2 -0.074 3.883 3.960 -0.004 0.000 0.276 350 G HA3 -0.074 3.883 3.960 -0.004 0.000 0.276 350 G C -1.533 173.373 174.900 0.009 0.000 1.316 350 G CA -0.505 44.603 45.100 0.014 0.000 0.988 350 G HN 0.256 nan 8.290 nan 0.000 0.479 351 E N 0.000 120.205 120.200 0.009 0.000 2.725 351 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 351 E CA 0.000 56.403 56.400 0.006 0.000 0.976 351 E CB 0.000 29.703 29.700 0.005 0.000 0.812 351 E HN 0.000 nan 8.360 nan 0.000 0.440