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 1yhn_1_A DATA FIRST_RESID 3 DATA SEQUENCE SRKKVLLKVI ILGDSGVGKT SLMNQYVNKK FSNQYKATIG ADFLTKEVMV DATA SEQUENCE DDRLVTMQIW DTAGLERFQS LGVAFYRGAD CCVLVFDVTA PNTFKTLDSW DATA SEQUENCE RDEFLIQASP RDPENFPFVV LGNKIDLENR QVATKRAQAW CYSKNNIPYF DATA SEQUENCE ETSAKEAINV EQAFQTIARN ALKQETEVEL YNE 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.609 174.600 0.015 0.000 1.055 3 S CA 0.000 58.209 58.200 0.014 0.000 1.107 3 S CB 0.000 63.208 63.200 0.013 0.000 0.593 4 R N 1.327 121.837 120.500 0.016 0.000 2.856 4 R HA 0.644 4.984 4.340 -0.000 0.000 0.258 4 R C -1.099 175.212 176.300 0.018 0.000 1.066 4 R CA -0.535 55.574 56.100 0.015 0.000 1.045 4 R CB 1.176 31.483 30.300 0.012 0.000 1.178 4 R HN 0.262 nan 8.270 nan 0.000 0.499 5 K N 1.516 121.926 120.400 0.016 0.000 2.355 5 K HA 0.085 4.405 4.320 -0.000 0.000 0.270 5 K C -0.910 175.698 176.600 0.012 0.000 1.003 5 K CA 0.708 57.004 56.287 0.015 0.000 0.957 5 K CB 0.609 33.115 32.500 0.011 0.000 0.939 5 K HN 0.385 nan 8.250 nan 0.000 0.482 6 K N 1.514 121.919 120.400 0.009 0.000 2.435 6 K HA 0.595 4.915 4.320 -0.000 0.000 0.251 6 K C -1.266 175.326 176.600 -0.014 0.000 0.954 6 K CA -1.136 55.153 56.287 0.003 0.000 0.820 6 K CB 2.003 34.510 32.500 0.012 0.000 1.292 6 K HN 0.412 nan 8.250 nan 0.000 0.436 7 V N -1.373 118.532 119.914 -0.015 0.000 3.202 7 V HA 0.707 4.827 4.120 -0.000 0.000 0.306 7 V C -1.634 174.449 176.094 -0.018 0.000 1.283 7 V CA -1.123 61.162 62.300 -0.024 0.000 1.065 7 V CB 1.973 33.787 31.823 -0.015 0.000 1.079 7 V HN 0.788 nan 8.190 nan 0.000 0.448 8 L N 0.740 121.951 121.223 -0.020 0.000 2.422 8 L HA 0.789 5.128 4.340 -0.000 0.000 0.264 8 L C -1.632 175.242 176.870 0.008 0.000 0.984 8 L CA -0.565 54.271 54.840 -0.007 0.000 0.819 8 L CB 1.943 43.990 42.059 -0.019 0.000 1.330 8 L HN 0.798 nan 8.230 nan 0.000 0.410 9 L N 3.447 124.683 121.223 0.023 0.000 2.319 9 L HA 0.599 4.939 4.340 -0.000 0.000 0.267 9 L C -0.884 176.027 176.870 0.067 0.000 1.011 9 L CA -0.806 54.055 54.840 0.035 0.000 0.818 9 L CB 2.164 44.238 42.059 0.026 0.000 1.316 9 L HN 0.564 nan 8.230 nan 0.000 0.432 10 K N 1.631 122.091 120.400 0.100 0.000 2.502 10 K HA 0.585 4.905 4.320 -0.000 0.000 0.254 10 K C -1.676 175.039 176.600 0.191 0.000 0.947 10 K CA -0.508 55.888 56.287 0.181 0.000 0.834 10 K CB 1.733 34.365 32.500 0.221 0.000 1.112 10 K HN 0.335 nan 8.250 nan 0.000 0.427 11 V N 5.309 125.358 119.914 0.225 0.000 2.435 11 V HA 0.455 4.575 4.120 -0.000 0.000 0.290 11 V C -0.146 176.099 176.094 0.252 0.000 1.030 11 V CA -0.971 61.435 62.300 0.178 0.000 0.881 11 V CB 1.432 33.354 31.823 0.165 0.000 0.983 11 V HN 0.656 nan 8.190 nan 0.000 0.445 12 I N 5.657 126.297 120.570 0.117 0.000 2.354 12 I HA 0.452 4.621 4.170 -0.000 0.000 0.286 12 I C -0.138 175.996 176.117 0.028 0.000 1.007 12 I CA -0.368 60.983 61.300 0.086 0.000 1.167 12 I CB 1.414 39.323 38.000 -0.151 0.000 1.320 12 I HN 0.494 nan 8.210 nan 0.000 0.458 13 I N 7.093 127.730 120.570 0.112 0.000 2.342 13 I HA 0.390 4.559 4.170 -0.000 0.000 0.291 13 I C 0.107 176.217 176.117 -0.012 0.000 1.010 13 I CA -0.240 61.089 61.300 0.047 0.000 1.308 13 I CB 0.940 39.000 38.000 0.100 0.000 1.400 13 I HN 0.330 nan 8.210 nan 0.000 0.488 14 L N 4.996 126.148 121.223 -0.117 0.000 2.235 14 L HA 1.000 5.340 4.340 -0.000 0.000 0.260 14 L C 0.179 176.685 176.870 -0.607 0.000 1.025 14 L CA -0.884 53.745 54.840 -0.353 0.000 0.836 14 L CB 2.004 43.923 42.059 -0.232 0.000 1.395 14 L HN 0.788 nan 8.230 nan 0.000 0.443 15 G N -0.222 107.725 108.800 -1.420 0.000 2.348 15 G HA2 0.034 3.994 3.960 -0.000 0.000 0.606 15 G HA3 0.034 3.994 3.960 -0.000 0.000 0.606 15 G C -1.817 172.753 174.900 -0.550 0.000 1.466 15 G CA -1.025 43.445 45.100 -1.050 0.000 0.950 15 G HN 0.433 nan 8.290 nan 0.000 0.657 16 D N 0.190 120.653 120.400 0.104 0.000 2.443 16 D HA 0.333 4.973 4.640 -0.000 0.000 0.234 16 D C 1.172 177.607 176.300 0.226 0.000 1.172 16 D CA 0.850 55.084 54.000 0.390 0.000 0.878 16 D CB 1.166 42.197 40.800 0.385 0.000 1.204 16 D HN 0.576 nan 8.370 nan 0.000 0.453 17 S N 0.395 116.256 115.700 0.269 0.000 2.555 17 S HA 0.339 4.809 4.470 -0.000 0.000 0.293 17 S C 1.142 175.839 174.600 0.162 0.000 1.248 17 S CA 0.688 59.027 58.200 0.230 0.000 1.096 17 S CB -0.362 62.999 63.200 0.268 0.000 0.881 17 S HN 0.638 nan 8.310 nan 0.000 0.498 18 G N 3.189 112.075 108.800 0.143 0.000 2.699 18 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.198 18 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.198 18 G C 1.003 175.950 174.900 0.078 0.000 1.033 18 G CA 0.344 45.475 45.100 0.053 0.000 0.728 18 G HN 1.657 nan 8.290 nan 0.000 0.484 19 V N -0.462 119.512 119.914 0.101 0.000 2.439 19 V HA 0.269 4.389 4.120 -0.000 0.000 0.253 19 V C 2.141 178.276 176.094 0.068 0.000 1.074 19 V CA 2.684 65.036 62.300 0.088 0.000 1.076 19 V CB -0.927 30.952 31.823 0.093 0.000 0.664 19 V HN 2.487 nan 8.190 nan 0.000 0.461 20 G N -0.688 108.171 108.800 0.098 0.000 2.151 20 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.140 20 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.140 20 G C 0.494 175.460 174.900 0.110 0.000 1.020 20 G CA 0.236 45.407 45.100 0.119 0.000 0.688 20 G HN 0.518 nan 8.290 nan 0.000 0.500 21 K N 0.009 120.463 120.400 0.090 0.000 1.991 21 K HA -0.105 4.214 4.320 -0.000 0.000 0.212 21 K C 2.499 179.169 176.600 0.116 0.000 1.049 21 K CA 2.021 58.359 56.287 0.086 0.000 0.932 21 K CB -0.510 32.024 32.500 0.056 0.000 0.717 21 K HN 0.290 nan 8.250 nan 0.000 0.441 22 T N 1.216 115.836 114.554 0.109 0.000 2.720 22 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 22 T C 2.193 176.959 174.700 0.110 0.000 1.037 22 T CA 1.742 63.894 62.100 0.087 0.000 1.144 22 T CB -0.257 68.640 68.868 0.047 0.000 0.864 22 T HN 0.170 nan 8.240 nan 0.000 0.444 23 S N 1.228 117.022 115.700 0.157 0.000 2.383 23 S HA 0.078 4.548 4.470 -0.000 0.000 0.227 23 S C 2.036 176.771 174.600 0.225 0.000 1.026 23 S CA 0.705 59.048 58.200 0.237 0.000 0.981 23 S CB -0.418 63.017 63.200 0.391 0.000 0.818 23 S HN 0.356 nan 8.310 nan 0.000 0.472 24 L N 0.869 122.203 121.223 0.184 0.000 2.027 24 L HA -0.088 4.252 4.340 -0.000 0.000 0.206 24 L C 2.596 179.618 176.870 0.253 0.000 1.074 24 L CA 1.295 56.258 54.840 0.203 0.000 0.745 24 L CB -0.473 41.689 42.059 0.170 0.000 0.898 24 L HN 0.373 nan 8.230 nan 0.000 0.433 25 M N 0.096 119.821 119.600 0.207 0.000 2.080 25 M HA -0.229 4.250 4.480 -0.000 0.000 0.260 25 M C 2.033 178.356 176.300 0.038 0.000 1.068 25 M CA 1.901 57.268 55.300 0.111 0.000 1.109 25 M CB -0.185 32.473 32.600 0.095 0.000 1.342 25 M HN 0.246 nan 8.290 nan 0.000 0.405 26 N N 0.382 119.114 118.700 0.054 0.000 2.104 26 N HA -0.220 4.520 4.740 -0.000 0.000 0.190 26 N C 1.667 177.194 175.510 0.029 0.000 1.024 26 N CA 1.442 54.503 53.050 0.019 0.000 0.853 26 N CB -0.708 37.797 38.487 0.030 0.000 1.008 26 N HN 0.414 nan 8.380 nan 0.000 0.424 27 Q N 0.297 120.157 119.800 0.100 0.000 2.077 27 Q HA -0.176 4.164 4.340 -0.000 0.000 0.206 27 Q C 1.936 177.964 176.000 0.047 0.000 0.989 27 Q CA 1.503 57.364 55.803 0.098 0.000 0.853 27 Q CB -0.778 28.036 28.738 0.127 0.000 0.907 27 Q HN 0.532 nan 8.270 nan 0.000 0.418 28 Y N -0.526 119.717 120.300 -0.096 0.000 2.163 28 Y HA -0.115 4.435 4.550 -0.000 0.000 0.288 28 Y C 2.002 177.760 175.900 -0.237 0.000 1.136 28 Y CA 1.715 59.681 58.100 -0.223 0.000 1.147 28 Y CB -0.338 37.741 38.460 -0.635 0.000 0.987 28 Y HN -0.007 nan 8.280 nan 0.000 0.509 29 V N 1.082 120.779 119.914 -0.362 0.000 2.379 29 V HA -0.224 3.895 4.120 -0.000 0.000 0.245 29 V C 1.095 177.022 176.094 -0.277 0.000 1.044 29 V CA 2.180 64.245 62.300 -0.391 0.000 1.036 29 V CB -0.459 31.235 31.823 -0.215 0.000 0.664 29 V HN 0.513 nan 8.190 nan 0.000 0.453 30 N N -0.866 117.729 118.700 -0.174 0.000 2.177 30 N HA 0.072 4.812 4.740 -0.000 0.000 0.218 30 N C -0.030 175.425 175.510 -0.091 0.000 1.182 30 N CA -0.105 52.870 53.050 -0.125 0.000 0.882 30 N CB 0.682 39.114 38.487 -0.090 0.000 1.052 30 N HN 0.228 nan 8.380 nan 0.000 0.519 31 K N 0.591 120.936 120.400 -0.090 0.000 3.071 31 K HA -0.177 4.142 4.320 -0.000 0.000 0.265 31 K C -0.263 176.339 176.600 0.002 0.000 1.060 31 K CA 0.876 57.136 56.287 -0.045 0.000 0.767 31 K CB -1.708 30.755 32.500 -0.061 0.000 1.241 31 K HN 0.387 nan 8.250 nan 0.000 0.486 32 K N -0.360 120.055 120.400 0.026 0.000 2.385 32 K HA 0.646 4.965 4.320 -0.000 0.000 0.248 32 K C -0.760 175.938 176.600 0.163 0.000 0.955 32 K CA -0.776 55.549 56.287 0.063 0.000 0.816 32 K CB 1.575 34.081 32.500 0.010 0.000 1.250 32 K HN -0.030 nan 8.250 nan 0.000 0.434 33 F N -0.233 119.709 119.950 -0.012 0.000 2.643 33 F HA 0.516 5.043 4.527 -0.001 0.000 0.314 33 F C -1.244 174.557 175.800 0.001 0.000 1.096 33 F CA -0.517 57.483 58.000 0.000 0.000 0.953 33 F CB 2.194 41.198 39.000 0.007 0.000 1.345 33 F HN 0.372 nan 8.300 nan 0.000 0.468 34 S N 2.716 117.705 115.700 -1.184 0.000 2.562 34 S HA 0.317 4.787 4.470 -0.000 0.000 0.274 34 S C -0.504 173.539 174.600 -0.929 0.000 1.160 34 S CA -0.756 56.993 58.200 -0.752 0.000 0.933 34 S CB 0.953 63.934 63.200 -0.365 0.000 1.100 34 S HN 0.711 nan 8.310 nan 0.000 0.468 35 N N 2.610 121.022 118.700 -0.481 0.000 2.331 35 N HA -0.014 4.726 4.740 -0.000 0.000 0.180 35 N C -0.026 175.412 175.510 -0.120 0.000 1.019 35 N CA 0.693 53.609 53.050 -0.224 0.000 0.881 35 N CB -0.104 38.361 38.487 -0.036 0.000 0.972 35 N HN 0.692 nan 8.380 nan 0.000 0.435 36 Q N 0.971 120.694 119.800 -0.127 0.000 2.257 36 Q HA -0.014 4.326 4.340 -0.000 0.000 0.273 36 Q C -0.325 175.658 176.000 -0.028 0.000 1.153 36 Q CA 0.004 55.774 55.803 -0.054 0.000 0.922 36 Q CB 0.019 28.713 28.738 -0.073 0.000 1.242 36 Q HN 0.255 nan 8.270 nan 0.000 0.409 37 Y N 2.894 123.144 120.300 -0.083 0.000 2.279 37 Y HA 0.052 4.602 4.550 -0.001 0.000 0.350 37 Y C 0.231 176.095 175.900 -0.059 0.000 1.288 37 Y CA -0.042 58.021 58.100 -0.061 0.000 1.547 37 Y CB 0.654 39.101 38.460 -0.023 0.000 1.381 37 Y HN 0.526 nan 8.280 nan 0.000 0.630 38 K N 2.698 122.495 120.400 -1.005 0.000 3.230 38 K HA 0.395 4.714 4.320 -0.000 0.000 0.193 38 K C -1.227 174.887 176.600 -0.811 0.000 1.300 38 K CA 0.188 56.046 56.287 -0.715 0.000 0.750 38 K CB -0.359 31.931 32.500 -0.350 0.000 1.138 38 K HN 0.926 nan 8.250 nan 0.000 0.524 39 A N 1.629 123.737 122.820 -1.186 0.000 2.422 39 A HA -0.118 4.202 4.320 -0.000 0.000 0.299 39 A C 0.148 177.509 177.584 -0.370 0.000 0.872 39 A CA 1.058 52.756 52.037 -0.565 0.000 1.207 39 A CB -0.387 18.457 19.000 -0.259 0.000 0.708 39 A HN 0.438 nan 8.150 nan 0.000 0.356 40 T N 3.970 118.398 114.554 -0.209 0.000 2.794 40 T HA 0.489 4.839 4.350 -0.000 0.000 0.296 40 T C 0.155 174.771 174.700 -0.141 0.000 0.949 40 T CA 0.147 62.163 62.100 -0.140 0.000 1.101 40 T CB 0.241 69.091 68.868 -0.029 0.000 0.905 40 T HN 0.414 nan 8.240 nan 0.000 0.516 41 I N 1.998 122.464 120.570 -0.173 0.000 2.648 41 I HA 0.623 4.793 4.170 -0.000 0.000 0.304 41 I C 1.309 177.454 176.117 0.046 0.000 1.009 41 I CA 0.155 61.379 61.300 -0.127 0.000 1.114 41 I CB 1.257 39.093 38.000 -0.273 0.000 1.293 41 I HN 0.816 nan 8.210 nan 0.000 0.449 42 G N 3.534 112.430 108.800 0.160 0.000 2.675 42 G HA2 0.100 4.060 3.960 -0.000 0.000 0.312 42 G HA3 0.100 4.060 3.960 -0.000 0.000 0.312 42 G C -0.045 174.963 174.900 0.180 0.000 1.186 42 G CA 0.590 45.793 45.100 0.172 0.000 0.965 42 G HN 1.815 nan 8.290 nan 0.000 0.548 43 A N -0.890 121.998 122.820 0.114 0.000 2.590 43 A HA 0.598 4.918 4.320 -0.000 0.000 0.309 43 A C -1.193 176.469 177.584 0.130 0.000 1.039 43 A CA 0.986 53.074 52.037 0.084 0.000 0.824 43 A CB 1.165 20.049 19.000 -0.194 0.000 1.247 43 A HN 1.475 nan 8.150 nan 0.000 0.394 44 D N 0.179 120.673 120.400 0.156 0.000 2.592 44 D HA 0.874 5.513 4.640 -0.000 0.000 0.263 44 D C -0.876 175.397 176.300 -0.044 0.000 1.132 44 D CA 0.024 54.024 54.000 0.001 0.000 0.996 44 D CB 1.831 42.556 40.800 -0.124 0.000 1.442 44 D HN 0.948 nan 8.370 nan 0.000 0.486 45 F N -0.481 119.186 119.950 -0.472 0.000 2.662 45 F HA 0.751 5.277 4.527 -0.001 0.000 0.312 45 F C -2.094 173.467 175.800 -0.400 0.000 1.113 45 F CA -0.917 56.723 58.000 -0.600 0.000 0.951 45 F CB 0.618 38.724 39.000 -1.491 0.000 1.344 45 F HN 0.190 nan 8.300 nan 0.000 0.462 46 L N 0.794 121.959 121.223 -0.098 0.000 2.277 46 L HA 0.877 5.217 4.340 -0.000 0.000 0.254 46 L C -0.483 176.408 176.870 0.036 0.000 1.044 46 L CA -0.393 54.387 54.840 -0.101 0.000 0.842 46 L CB 2.543 44.537 42.059 -0.109 0.000 1.422 46 L HN 1.002 nan 8.230 nan 0.000 0.422 47 T N -1.505 113.046 114.554 -0.005 0.000 2.916 47 T HA 0.700 5.050 4.350 -0.000 0.000 0.298 47 T C -0.927 173.755 174.700 -0.029 0.000 1.031 47 T CA -0.815 61.293 62.100 0.013 0.000 0.993 47 T CB 1.932 70.823 68.868 0.037 0.000 1.045 47 T HN 0.557 nan 8.240 nan 0.000 0.454 48 K N 1.405 121.795 120.400 -0.017 0.000 2.498 48 K HA 0.459 4.778 4.320 -0.000 0.000 0.254 48 K C -1.467 175.126 176.600 -0.013 0.000 0.933 48 K CA -0.551 55.704 56.287 -0.052 0.000 0.806 48 K CB 2.618 35.049 32.500 -0.115 0.000 1.301 48 K HN 0.848 nan 8.250 nan 0.000 0.432 49 E N 2.972 123.154 120.200 -0.030 0.000 2.158 49 E HA 0.444 4.794 4.350 -0.000 0.000 0.271 49 E C -1.281 175.314 176.600 -0.008 0.000 0.911 49 E CA -0.872 55.524 56.400 -0.007 0.000 0.767 49 E CB 1.619 31.314 29.700 -0.008 0.000 1.120 49 E HN 0.427 nan 8.360 nan 0.000 0.405 50 V N 0.822 120.747 119.914 0.018 0.000 3.188 50 V HA 0.544 4.663 4.120 -0.000 0.000 0.305 50 V C -0.559 175.552 176.094 0.027 0.000 1.232 50 V CA -1.241 61.073 62.300 0.024 0.000 1.043 50 V CB 1.967 33.827 31.823 0.061 0.000 1.068 50 V HN 0.660 nan 8.190 nan 0.000 0.439 51 M N 2.163 121.776 119.600 0.023 0.000 2.233 51 M HA 0.517 4.996 4.480 -0.000 0.000 0.350 51 M C -0.562 175.754 176.300 0.026 0.000 1.176 51 M CA -0.078 55.235 55.300 0.020 0.000 1.150 51 M CB 1.195 33.804 32.600 0.015 0.000 1.530 51 M HN 0.674 nan 8.290 nan 0.000 0.459 52 V N 3.194 123.121 119.914 0.022 0.000 2.564 52 V HA 0.160 4.279 4.120 -0.000 0.000 0.259 52 V C -1.139 174.964 176.094 0.015 0.000 0.936 52 V CA -0.756 61.557 62.300 0.021 0.000 0.867 52 V CB 0.296 32.131 31.823 0.021 0.000 1.076 52 V HN 0.987 nan 8.190 nan 0.000 0.476 53 D N 2.666 123.075 120.400 0.015 0.000 3.187 53 D HA -0.143 4.497 4.640 -0.000 0.000 0.244 53 D C 0.513 176.819 176.300 0.010 0.000 1.114 53 D CA 0.965 54.972 54.000 0.012 0.000 0.920 53 D CB -0.664 40.143 40.800 0.011 0.000 0.970 53 D HN 0.701 nan 8.370 nan 0.000 0.418 54 D N -1.208 119.198 120.400 0.010 0.000 3.068 54 D HA -0.264 4.376 4.640 -0.000 0.000 0.219 54 D C 0.176 176.481 176.300 0.009 0.000 1.175 54 D CA 1.258 55.263 54.000 0.009 0.000 0.942 54 D CB -0.236 40.569 40.800 0.008 0.000 1.127 54 D HN 0.578 nan 8.370 nan 0.000 0.404 55 R N -0.173 120.333 120.500 0.010 0.000 2.589 55 R HA 0.562 4.901 4.340 -0.000 0.000 0.293 55 R C -0.229 176.077 176.300 0.011 0.000 0.963 55 R CA -0.950 55.156 56.100 0.009 0.000 0.905 55 R CB 1.557 31.861 30.300 0.008 0.000 1.144 55 R HN -0.102 nan 8.270 nan 0.000 0.459 56 L N 4.135 125.364 121.223 0.010 0.000 2.283 56 L HA 0.269 4.609 4.340 -0.000 0.000 0.281 56 L C -0.677 176.200 176.870 0.011 0.000 1.033 56 L CA -0.538 54.309 54.840 0.011 0.000 0.848 56 L CB 1.404 43.469 42.059 0.011 0.000 1.226 56 L HN 0.454 nan 8.230 nan 0.000 0.429 57 V N 1.648 121.572 119.914 0.016 0.000 2.427 57 V HA 0.654 4.774 4.120 -0.000 0.000 0.286 57 V C 0.098 176.205 176.094 0.022 0.000 1.034 57 V CA -0.158 62.152 62.300 0.017 0.000 0.893 57 V CB 1.453 33.289 31.823 0.021 0.000 0.982 57 V HN 0.704 nan 8.190 nan 0.000 0.452 58 T N 7.885 122.449 114.554 0.017 0.000 2.743 58 T HA 0.490 4.840 4.350 -0.000 0.000 0.292 58 T C -0.121 174.596 174.700 0.028 0.000 0.972 58 T CA -0.224 61.888 62.100 0.019 0.000 0.967 58 T CB 0.785 69.659 68.868 0.011 0.000 0.926 58 T HN 0.749 nan 8.240 nan 0.000 0.459 59 M N 3.256 122.883 119.600 0.045 0.000 2.157 59 M HA 0.264 4.743 4.480 -0.000 0.000 0.354 59 M C 0.255 176.585 176.300 0.050 0.000 1.170 59 M CA -0.409 54.928 55.300 0.061 0.000 1.060 59 M CB 1.356 34.014 32.600 0.097 0.000 1.615 59 M HN 0.504 nan 8.290 nan 0.000 0.460 60 Q N 5.093 124.918 119.800 0.042 0.000 2.421 60 Q HA 0.405 4.745 4.340 -0.000 0.000 0.242 60 Q C -1.307 174.720 176.000 0.045 0.000 1.024 60 Q CA -0.227 55.570 55.803 -0.009 0.000 0.891 60 Q CB 0.528 29.207 28.738 -0.098 0.000 1.222 60 Q HN 0.681 nan 8.270 nan 0.000 0.483 61 I N 4.181 124.782 120.570 0.052 0.000 2.304 61 I HA 0.213 4.383 4.170 -0.000 0.000 0.291 61 I C -0.724 175.475 176.117 0.137 0.000 1.018 61 I CA -0.621 60.757 61.300 0.130 0.000 1.260 61 I CB 0.578 38.639 38.000 0.101 0.000 1.390 61 I HN 0.525 nan 8.210 nan 0.000 0.475 62 W N 5.364 126.774 121.300 0.183 0.000 2.361 62 W HA 0.282 4.942 4.660 -0.000 0.000 0.309 62 W C 0.151 176.759 176.519 0.147 0.000 1.122 62 W CA -0.133 57.328 57.345 0.194 0.000 1.208 62 W CB 0.847 30.447 29.460 0.233 0.000 1.246 62 W HN 0.352 nan 8.180 nan 0.000 0.490 63 D N 2.005 122.606 120.400 0.335 0.000 2.163 63 D HA 0.438 5.078 4.640 -0.000 0.000 0.248 63 D C -0.046 176.405 176.300 0.252 0.000 1.035 63 D CA -0.136 53.997 54.000 0.222 0.000 0.872 63 D CB 1.352 42.223 40.800 0.119 0.000 1.183 63 D HN 0.334 nan 8.370 nan 0.000 0.445 64 T N -0.416 114.273 114.554 0.226 0.000 2.883 64 T HA 0.815 5.165 4.350 -0.000 0.000 0.284 64 T C -0.307 174.519 174.700 0.209 0.000 1.041 64 T CA -1.024 61.239 62.100 0.272 0.000 1.007 64 T CB 1.189 70.275 68.868 0.364 0.000 1.220 64 T HN 0.378 nan 8.240 nan 0.000 0.552 65 A N -0.259 122.721 122.820 0.267 0.000 2.290 65 A HA 0.690 5.010 4.320 -0.000 0.000 0.310 65 A C 1.221 178.998 177.584 0.322 0.000 1.202 65 A CA -0.308 51.884 52.037 0.258 0.000 0.837 65 A CB 0.356 19.532 19.000 0.292 0.000 1.139 65 A HN 1.164 nan 8.150 nan 0.000 0.509 66 G N 1.565 110.539 108.800 0.291 0.000 2.662 66 G HA2 0.227 4.187 3.960 -0.000 0.000 0.212 66 G HA3 0.227 4.187 3.960 -0.000 0.000 0.212 66 G C 0.488 175.637 174.900 0.415 0.000 1.141 66 G CA -0.105 45.211 45.100 0.360 0.000 0.797 66 G HN 0.572 nan 8.290 nan 0.000 0.531 67 L N 1.740 123.195 121.223 0.386 0.000 2.385 67 L HA 0.164 4.504 4.340 -0.000 0.000 0.281 67 L C 1.477 178.551 176.870 0.339 0.000 1.106 67 L CA -0.649 54.427 54.840 0.393 0.000 0.856 67 L CB 1.162 43.562 42.059 0.568 0.000 1.186 67 L HN 0.099 nan 8.230 nan 0.000 0.453 68 E N 3.006 123.339 120.200 0.221 0.000 2.136 68 E HA -0.247 4.103 4.350 -0.000 0.000 0.202 68 E C 1.396 178.021 176.600 0.042 0.000 1.019 68 E CA 1.457 57.933 56.400 0.126 0.000 0.819 68 E CB 0.026 29.761 29.700 0.058 0.000 0.739 68 E HN 0.598 nan 8.360 nan 0.000 0.458 69 R N -0.910 119.542 120.500 -0.080 0.000 3.298 69 R HA 0.073 4.413 4.340 -0.000 0.000 0.249 69 R C 0.158 176.020 176.300 -0.730 0.000 1.563 69 R CA 0.289 56.171 56.100 -0.364 0.000 1.378 69 R CB -0.244 29.765 30.300 -0.484 0.000 1.250 69 R HN -0.001 nan 8.270 nan 0.000 0.580 70 F N -1.714 118.300 119.950 0.106 0.000 3.146 70 F HA 0.127 4.654 4.527 -0.000 0.000 0.395 70 F C 0.587 176.470 175.800 0.139 0.000 1.103 70 F CA -0.580 57.487 58.000 0.110 0.000 0.950 70 F CB 0.242 39.310 39.000 0.112 0.000 1.495 70 F HN 0.064 nan 8.300 nan 0.000 0.521 71 Q N 1.579 121.559 119.800 0.299 0.000 2.319 71 Q HA 0.029 4.369 4.340 -0.000 0.000 0.217 71 Q C 1.693 177.822 176.000 0.215 0.000 0.924 71 Q CA 0.551 56.524 55.803 0.283 0.000 0.964 71 Q CB -0.174 28.725 28.738 0.268 0.000 1.025 71 Q HN 0.510 nan 8.270 nan 0.000 0.465 72 S N 1.043 116.864 115.700 0.202 0.000 2.532 72 S HA -0.321 4.149 4.470 -0.000 0.000 0.254 72 S C 1.718 176.405 174.600 0.145 0.000 1.196 72 S CA 1.352 59.643 58.200 0.151 0.000 1.786 72 S CB -1.069 62.225 63.200 0.157 0.000 1.079 72 S HN 0.605 nan 8.310 nan 0.000 0.389 73 L N 0.081 121.403 121.223 0.165 0.000 2.071 73 L HA -0.107 4.232 4.340 -0.000 0.000 0.244 73 L C 2.298 179.259 176.870 0.152 0.000 1.107 73 L CA 2.031 56.972 54.840 0.170 0.000 0.838 73 L CB -2.142 40.053 42.059 0.227 0.000 0.936 73 L HN 1.037 nan 8.230 nan 0.000 0.445 74 G N -0.817 108.137 108.800 0.255 0.000 2.205 74 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.269 74 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.269 74 G C 0.559 175.393 174.900 -0.111 0.000 0.977 74 G CA 0.581 45.706 45.100 0.042 0.000 0.652 74 G HN 0.929 nan 8.290 nan 0.000 0.539 75 V N 0.872 120.841 119.914 0.092 0.000 2.501 75 V HA 0.276 4.395 4.120 -0.000 0.000 0.225 75 V C 1.826 177.919 176.094 -0.002 0.000 1.267 75 V CA 1.142 63.473 62.300 0.051 0.000 1.385 75 V CB -1.431 30.465 31.823 0.122 0.000 1.360 75 V HN 2.148 nan 8.190 nan 0.000 0.489 76 A N 5.467 128.169 122.820 -0.197 0.000 2.471 76 A HA -0.253 4.067 4.320 -0.000 0.000 0.300 76 A C 0.801 178.312 177.584 -0.123 0.000 1.454 76 A CA 1.598 53.488 52.037 -0.244 0.000 0.861 76 A CB -2.021 16.885 19.000 -0.156 0.000 1.006 76 A HN 1.848 nan 8.150 nan 0.000 0.400 77 F N -3.602 116.301 119.950 -0.079 0.000 2.769 77 F HA 0.414 4.941 4.527 -0.001 0.000 0.304 77 F C 0.921 176.585 175.800 -0.228 0.000 1.158 77 F CA -0.356 57.486 58.000 -0.264 0.000 1.398 77 F CB -0.408 38.225 39.000 -0.612 0.000 1.094 77 F HN 0.228 nan 8.300 nan 0.000 0.553 78 Y N 0.651 120.558 120.300 -0.655 0.000 2.476 78 Y HA 0.151 4.700 4.550 -0.000 0.000 0.283 78 Y C 2.200 177.952 175.900 -0.248 0.000 1.109 78 Y CA -0.017 57.788 58.100 -0.492 0.000 1.246 78 Y CB -0.464 37.666 38.460 -0.551 0.000 1.068 78 Y HN -0.045 nan 8.280 nan 0.000 0.552 79 R N 0.068 120.541 120.500 -0.046 0.000 2.165 79 R HA -0.213 4.127 4.340 -0.000 0.000 0.254 79 R C 2.359 178.673 176.300 0.023 0.000 1.153 79 R CA 1.376 57.454 56.100 -0.038 0.000 0.971 79 R CB -1.572 28.710 30.300 -0.029 0.000 0.878 79 R HN 0.483 nan 8.270 nan 0.000 0.449 80 G N 0.845 109.679 108.800 0.057 0.000 2.484 80 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.215 80 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.215 80 G C 0.254 175.250 174.900 0.159 0.000 1.219 80 G CA 0.864 46.025 45.100 0.102 0.000 0.791 80 G HN 0.617 nan 8.290 nan 0.000 0.550 81 A N 0.803 123.739 122.820 0.194 0.000 1.910 81 A HA -0.115 4.205 4.320 -0.000 0.000 0.339 81 A C 0.988 178.839 177.584 0.444 0.000 0.767 81 A CA 1.261 53.490 52.037 0.320 0.000 1.520 81 A CB -0.322 18.949 19.000 0.452 0.000 0.618 81 A HN 0.484 nan 8.150 nan 0.000 0.216 82 D N 0.091 120.624 120.400 0.222 0.000 2.354 82 D HA 0.194 4.834 4.640 -0.000 0.000 0.209 82 D C 0.426 176.507 176.300 -0.366 0.000 1.015 82 D CA 1.122 55.133 54.000 0.018 0.000 0.867 82 D CB 0.354 41.141 40.800 -0.022 0.000 0.933 82 D HN 0.708 nan 8.370 nan 0.000 0.520 83 C N 0.140 119.334 119.300 -0.176 0.000 3.284 83 C HA 0.519 4.979 4.460 -0.000 0.000 0.338 83 C C -1.569 173.309 174.990 -0.186 0.000 1.237 83 C CA -0.997 57.783 59.018 -0.395 0.000 1.276 83 C CB 0.964 28.529 27.740 -0.293 0.000 1.601 83 C HN 0.336 nan 8.230 nan 0.000 0.494 84 C N 5.065 124.122 119.300 -0.406 0.000 2.396 84 C HA 0.819 5.279 4.460 -0.000 0.000 0.321 84 C C -0.776 174.081 174.990 -0.221 0.000 1.233 84 C CA -0.177 58.524 59.018 -0.528 0.000 1.440 84 C CB 0.352 27.267 27.740 -1.375 0.000 2.110 84 C HN 0.831 nan 8.230 nan 0.000 0.473 85 V N 7.855 127.706 119.914 -0.105 0.000 2.333 85 V HA 0.336 4.456 4.120 -0.000 0.000 0.274 85 V C 0.066 176.181 176.094 0.035 0.000 1.028 85 V CA -0.204 62.081 62.300 -0.026 0.000 0.851 85 V CB 1.116 32.878 31.823 -0.103 0.000 1.000 85 V HN 0.763 nan 8.190 nan 0.000 0.456 86 L N 6.093 127.410 121.223 0.156 0.000 2.261 86 L HA 0.482 4.822 4.340 -0.000 0.000 0.289 86 L C -0.359 176.595 176.870 0.140 0.000 1.059 86 L CA -0.297 54.643 54.840 0.167 0.000 0.816 86 L CB 1.138 43.387 42.059 0.316 0.000 1.191 86 L HN 0.353 nan 8.230 nan 0.000 0.431 87 V N 4.580 124.514 119.914 0.034 0.000 2.459 87 V HA 0.535 4.655 4.120 -0.000 0.000 0.295 87 V C -0.240 175.919 176.094 0.108 0.000 1.029 87 V CA -0.514 61.800 62.300 0.022 0.000 0.874 87 V CB 1.553 33.351 31.823 -0.041 0.000 0.985 87 V HN 0.561 nan 8.190 nan 0.000 0.438 88 F N 1.406 121.394 119.950 0.063 0.000 2.650 88 F HA 0.719 5.246 4.527 -0.000 0.000 0.320 88 F C -0.695 175.151 175.800 0.076 0.000 1.091 88 F CA -1.422 56.626 58.000 0.080 0.000 0.962 88 F CB 1.540 40.620 39.000 0.133 0.000 1.363 88 F HN 0.389 nan 8.300 nan 0.000 0.482 89 D N 1.897 122.516 120.400 0.366 0.000 2.441 89 D HA 0.150 4.790 4.640 -0.000 0.000 0.221 89 D C 1.043 177.542 176.300 0.332 0.000 1.156 89 D CA 0.036 54.160 54.000 0.207 0.000 0.896 89 D CB 1.435 42.333 40.800 0.164 0.000 1.028 89 D HN 0.537 nan 8.370 nan 0.000 0.509 90 V N 3.741 123.757 119.914 0.170 0.000 2.439 90 V HA -0.295 3.824 4.120 -0.000 0.000 0.253 90 V C 2.354 178.551 176.094 0.171 0.000 1.074 90 V CA 2.896 65.351 62.300 0.258 0.000 1.076 90 V CB -0.438 31.428 31.823 0.072 0.000 0.664 90 V HN 0.807 nan 8.190 nan 0.000 0.461 91 T N -2.398 112.224 114.554 0.113 0.000 3.067 91 T HA 0.256 4.606 4.350 -0.000 0.000 0.261 91 T C 0.694 175.444 174.700 0.084 0.000 1.110 91 T CA 0.635 62.780 62.100 0.076 0.000 1.113 91 T CB -0.056 68.842 68.868 0.050 0.000 0.917 91 T HN 0.559 nan 8.240 nan 0.000 0.499 92 A N 3.227 126.120 122.820 0.123 0.000 2.412 92 A HA 0.606 4.926 4.320 -0.000 0.000 0.334 92 A C -1.077 176.582 177.584 0.125 0.000 1.419 92 A CA -1.850 50.254 52.037 0.112 0.000 0.930 92 A CB 1.005 20.075 19.000 0.117 0.000 1.149 92 A HN 0.186 nan 8.150 nan 0.000 0.515 93 P HA -0.242 nan 4.420 nan 0.000 0.216 93 P C 0.999 178.330 177.300 0.052 0.000 1.153 93 P CA 1.518 64.654 63.100 0.062 0.000 0.858 93 P CB 0.096 31.821 31.700 0.041 0.000 0.789 94 N N -0.474 118.253 118.700 0.046 0.000 2.104 94 N HA -0.143 4.597 4.740 -0.000 0.000 0.190 94 N C 1.893 177.425 175.510 0.037 0.000 1.024 94 N CA 2.018 55.084 53.050 0.027 0.000 0.853 94 N CB -0.532 37.979 38.487 0.041 0.000 1.008 94 N HN 0.316 nan 8.380 nan 0.000 0.424 95 T N -1.600 113.015 114.554 0.103 0.000 2.977 95 T HA -0.159 4.191 4.350 -0.000 0.000 0.271 95 T C 1.456 176.199 174.700 0.072 0.000 1.105 95 T CA 0.724 62.927 62.100 0.171 0.000 1.116 95 T CB -0.326 68.705 68.868 0.271 0.000 0.878 95 T HN 0.226 nan 8.240 nan 0.000 0.509 96 F N 1.360 121.106 119.950 -0.341 0.000 2.374 96 F HA 0.412 4.938 4.527 -0.000 0.000 0.291 96 F C 2.135 177.612 175.800 -0.538 0.000 1.084 96 F CA 0.123 57.636 58.000 -0.811 0.000 1.413 96 F CB -0.218 38.132 39.000 -1.083 0.000 1.099 96 F HN 0.012 nan 8.300 nan 0.000 0.534 97 K N 0.065 120.228 120.400 -0.394 0.000 2.009 97 K HA -0.196 4.123 4.320 -0.000 0.000 0.210 97 K C 1.615 178.001 176.600 -0.357 0.000 1.049 97 K CA 2.061 58.108 56.287 -0.400 0.000 0.929 97 K CB -0.671 31.723 32.500 -0.176 0.000 0.714 97 K HN 0.392 nan 8.250 nan 0.000 0.440 98 T N -0.485 113.957 114.554 -0.187 0.000 3.361 98 T HA 0.073 4.422 4.350 -0.000 0.000 0.251 98 T C 1.728 176.428 174.700 -0.001 0.000 1.131 98 T CA 0.028 62.074 62.100 -0.090 0.000 1.001 98 T CB -0.222 68.644 68.868 -0.004 0.000 1.003 98 T HN 0.159 nan 8.240 nan 0.000 0.558 99 L N 0.465 121.578 121.223 -0.182 0.000 2.083 99 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 99 L C 2.645 179.584 176.870 0.116 0.000 1.083 99 L CA 1.441 56.236 54.840 -0.075 0.000 0.752 99 L CB -0.460 41.199 42.059 -0.666 0.000 0.899 99 L HN 0.297 nan 8.230 nan 0.000 0.433 100 D N -0.498 119.932 120.400 0.049 0.000 2.144 100 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 100 D C 2.307 178.659 176.300 0.086 0.000 0.984 100 D CA 1.215 55.307 54.000 0.152 0.000 0.834 100 D CB 0.175 41.036 40.800 0.102 0.000 0.955 100 D HN 0.201 nan 8.370 nan 0.000 0.465 101 S N 0.145 115.837 115.700 -0.013 0.000 2.359 101 S HA -0.204 4.266 4.470 -0.000 0.000 0.223 101 S C 1.803 176.368 174.600 -0.059 0.000 1.039 101 S CA 1.247 59.365 58.200 -0.136 0.000 1.042 101 S CB -0.538 62.444 63.200 -0.362 0.000 0.915 101 S HN 0.442 nan 8.310 nan 0.000 0.439 102 W N 1.406 122.772 121.300 0.110 0.000 2.354 102 W HA 0.001 4.661 4.660 -0.000 0.000 0.315 102 W C 2.774 179.444 176.519 0.252 0.000 1.206 102 W CA 0.858 58.312 57.345 0.182 0.000 1.290 102 W CB -0.423 29.147 29.460 0.183 0.000 1.152 102 W HN 0.185 nan 8.180 nan 0.000 0.489 103 R N 0.760 121.535 120.500 0.457 0.000 2.091 103 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 103 R C 1.689 178.190 176.300 0.335 0.000 1.136 103 R CA 2.230 58.533 56.100 0.339 0.000 0.959 103 R CB -0.595 29.711 30.300 0.009 0.000 0.856 103 R HN 0.079 nan 8.270 nan 0.000 0.437 104 D N 0.313 120.839 120.400 0.210 0.000 2.077 104 D HA -0.212 4.427 4.640 -0.000 0.000 0.193 104 D C 1.737 178.134 176.300 0.162 0.000 0.989 104 D CA 1.668 55.751 54.000 0.139 0.000 0.831 104 D CB -0.483 40.354 40.800 0.062 0.000 0.979 104 D HN 0.284 nan 8.370 nan 0.000 0.449 105 E N 0.409 120.700 120.200 0.152 0.000 2.164 105 E HA -0.246 4.104 4.350 -0.000 0.000 0.206 105 E C 2.000 178.721 176.600 0.200 0.000 1.032 105 E CA 1.157 57.634 56.400 0.129 0.000 0.832 105 E CB -0.743 29.038 29.700 0.134 0.000 0.742 105 E HN 0.307 nan 8.360 nan 0.000 0.460 106 F N 0.632 120.735 119.950 0.256 0.000 2.026 106 F HA -0.170 4.356 4.527 -0.000 0.000 0.296 106 F C 2.020 177.890 175.800 0.117 0.000 1.133 106 F CA 2.101 60.270 58.000 0.282 0.000 1.188 106 F CB -0.634 38.564 39.000 0.329 0.000 0.968 106 F HN 0.084 nan 8.300 nan 0.000 0.476 107 L N 0.262 121.544 121.223 0.098 0.000 2.021 107 L HA -0.310 4.029 4.340 -0.000 0.000 0.215 107 L C 2.548 179.298 176.870 -0.201 0.000 1.074 107 L CA 1.922 56.704 54.840 -0.098 0.000 0.760 107 L CB -0.957 41.164 42.059 0.104 0.000 0.889 107 L HN 0.272 nan 8.230 nan 0.000 0.433 108 I N -0.994 119.507 120.570 -0.114 0.000 2.208 108 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 108 I C 2.759 178.752 176.117 -0.208 0.000 1.097 108 I CA 1.163 62.385 61.300 -0.130 0.000 1.363 108 I CB -0.338 37.609 38.000 -0.089 0.000 1.051 108 I HN 0.399 nan 8.210 nan 0.000 0.413 109 Q N 0.796 120.428 119.800 -0.281 0.000 1.937 109 Q HA -0.055 4.285 4.340 -0.000 0.000 0.198 109 Q C 2.526 178.285 176.000 -0.402 0.000 0.977 109 Q CA 1.712 57.288 55.803 -0.379 0.000 0.836 109 Q CB -0.922 27.465 28.738 -0.584 0.000 0.899 109 Q HN 0.479 nan 8.270 nan 0.000 0.437 110 A N 0.969 123.450 122.820 -0.564 0.000 1.884 110 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 110 A C 1.090 178.426 177.584 -0.413 0.000 1.197 110 A CA 1.738 53.419 52.037 -0.592 0.000 0.637 110 A CB -0.688 17.559 19.000 -1.255 0.000 0.827 110 A HN 0.386 nan 8.150 nan 0.000 0.450 111 S N -0.180 115.271 115.700 -0.416 0.000 3.667 111 S HA -0.082 4.388 4.470 -0.000 0.000 0.405 111 S C -2.281 172.211 174.600 -0.181 0.000 0.913 111 S CA 0.507 58.564 58.200 -0.239 0.000 1.288 111 S CB -1.171 61.927 63.200 -0.169 0.000 0.905 111 S HN 0.746 nan 8.310 nan 0.000 0.550 112 P HA 0.364 nan 4.420 nan 0.000 0.288 112 P C -0.192 177.127 177.300 0.033 0.000 1.267 112 P CA -0.675 62.391 63.100 -0.056 0.000 0.815 112 P CB 0.653 32.313 31.700 -0.067 0.000 0.989 113 R N 1.777 122.314 120.500 0.061 0.000 2.585 113 R HA 0.017 4.357 4.340 -0.000 0.000 0.275 113 R C 0.362 176.723 176.300 0.101 0.000 1.018 113 R CA 0.362 56.500 56.100 0.062 0.000 1.072 113 R CB -1.011 29.322 30.300 0.054 0.000 0.953 113 R HN 0.679 nan 8.270 nan 0.000 0.419 114 D N 1.326 121.775 120.400 0.082 0.000 2.872 114 D HA -0.082 4.558 4.640 -0.000 0.000 0.248 114 D C -1.788 174.601 176.300 0.148 0.000 1.104 114 D CA 0.161 54.219 54.000 0.098 0.000 0.784 114 D CB -0.286 40.571 40.800 0.095 0.000 1.036 114 D HN 0.340 nan 8.370 nan 0.000 0.426 115 P HA -0.129 nan 4.420 nan 0.000 0.218 115 P C 0.960 178.383 177.300 0.204 0.000 1.148 115 P CA 0.834 64.034 63.100 0.167 0.000 0.822 115 P CB 0.188 31.945 31.700 0.094 0.000 0.784 116 E N -0.964 119.316 120.200 0.133 0.000 2.526 116 E HA -0.006 4.343 4.350 -0.000 0.000 0.198 116 E C 0.529 177.204 176.600 0.126 0.000 1.091 116 E CA 0.519 56.984 56.400 0.108 0.000 0.880 116 E CB -0.501 29.231 29.700 0.053 0.000 0.873 116 E HN 0.406 nan 8.360 nan 0.000 0.527 117 N N -0.457 118.350 118.700 0.179 0.000 2.036 117 N HA -0.006 4.734 4.740 -0.000 0.000 0.228 117 N C -0.290 175.325 175.510 0.176 0.000 1.368 117 N CA -0.223 52.917 53.050 0.149 0.000 0.846 117 N CB 0.492 39.034 38.487 0.091 0.000 1.145 117 N HN 0.029 nan 8.380 nan 0.000 0.502 118 F N 4.263 124.289 119.950 0.126 0.000 2.602 118 F HA 0.149 4.676 4.527 -0.000 0.000 0.385 118 F C -1.840 173.971 175.800 0.019 0.000 1.063 118 F CA -1.208 56.835 58.000 0.071 0.000 1.233 118 F CB 0.544 39.608 39.000 0.106 0.000 1.067 118 F HN -0.111 nan 8.300 nan 0.000 0.564 119 P HA 0.004 nan 4.420 nan 0.000 0.260 119 P C -1.211 175.874 177.300 -0.358 0.000 1.185 119 P CA 0.819 63.675 63.100 -0.406 0.000 0.763 119 P CB 0.028 31.424 31.700 -0.507 0.000 0.776 120 F N 2.386 122.332 119.950 -0.006 0.000 2.539 120 F HA 0.404 4.931 4.527 -0.000 0.000 0.318 120 F C -0.306 175.532 175.800 0.064 0.000 1.135 120 F CA -0.795 57.233 58.000 0.047 0.000 0.915 120 F CB 1.814 40.880 39.000 0.110 0.000 1.176 120 F HN -0.059 nan 8.300 nan 0.000 0.440 121 V N 4.625 124.684 119.914 0.240 0.000 2.444 121 V HA 0.429 4.549 4.120 -0.000 0.000 0.294 121 V C -0.727 175.511 176.094 0.239 0.000 1.022 121 V CA -0.857 61.564 62.300 0.202 0.000 0.850 121 V CB 1.922 33.763 31.823 0.029 0.000 0.992 121 V HN 0.443 nan 8.190 nan 0.000 0.426 122 V N 6.836 126.964 119.914 0.357 0.000 2.350 122 V HA 0.443 4.563 4.120 -0.000 0.000 0.276 122 V C -0.154 176.151 176.094 0.352 0.000 1.028 122 V CA -0.324 62.237 62.300 0.435 0.000 0.860 122 V CB 1.338 33.557 31.823 0.660 0.000 0.990 122 V HN 0.618 nan 8.190 nan 0.000 0.453 123 L N 4.761 126.065 121.223 0.135 0.000 2.287 123 L HA 0.639 4.979 4.340 -0.000 0.000 0.287 123 L C 0.814 177.506 176.870 -0.296 0.000 1.022 123 L CA -0.410 54.381 54.840 -0.081 0.000 0.814 123 L CB 1.579 43.541 42.059 -0.161 0.000 1.217 123 L HN 0.706 nan 8.230 nan 0.000 0.420 124 G N 1.818 110.387 108.800 -0.385 0.000 2.696 124 G HA2 0.183 4.143 3.960 -0.000 0.000 0.329 124 G HA3 0.183 4.143 3.960 -0.000 0.000 0.329 124 G C -0.296 174.334 174.900 -0.450 0.000 0.973 124 G CA -0.307 44.338 45.100 -0.758 0.000 1.257 124 G HN 0.569 nan 8.290 nan 0.000 0.456 125 N N 1.309 119.756 118.700 -0.422 0.000 2.408 125 N HA 0.217 4.957 4.740 -0.000 0.000 0.260 125 N C 0.976 176.411 175.510 -0.125 0.000 1.242 125 N CA -0.291 52.636 53.050 -0.206 0.000 0.959 125 N CB 0.421 38.829 38.487 -0.132 0.000 1.201 125 N HN 0.499 nan 8.380 nan 0.000 0.511 126 K N -0.090 120.259 120.400 -0.084 0.000 3.341 126 K HA -0.169 4.151 4.320 -0.000 0.000 0.305 126 K C 0.988 177.561 176.600 -0.045 0.000 1.270 126 K CA 0.933 57.190 56.287 -0.050 0.000 0.897 126 K CB -2.161 30.334 32.500 -0.009 0.000 1.264 126 K HN 0.692 nan 8.250 nan 0.000 0.468 127 I N -0.512 120.021 120.570 -0.061 0.000 2.953 127 I HA -0.181 3.989 4.170 -0.000 0.000 0.271 127 I C 1.468 177.563 176.117 -0.036 0.000 1.286 127 I CA 1.879 63.154 61.300 -0.042 0.000 1.449 127 I CB -0.420 37.552 38.000 -0.048 0.000 1.086 127 I HN 0.170 nan 8.210 nan 0.000 0.483 128 D N 1.747 122.118 120.400 -0.048 0.000 2.324 128 D HA 0.051 4.690 4.640 -0.000 0.000 0.235 128 D C 0.457 176.743 176.300 -0.022 0.000 1.095 128 D CA 0.079 54.053 54.000 -0.043 0.000 0.871 128 D CB 0.028 40.787 40.800 -0.068 0.000 0.906 128 D HN 0.453 nan 8.370 nan 0.000 0.522 129 L N 0.712 121.928 121.223 -0.012 0.000 2.329 129 L HA 0.223 4.563 4.340 -0.000 0.000 0.279 129 L C 1.053 177.925 176.870 0.003 0.000 1.014 129 L CA -0.935 53.906 54.840 0.001 0.000 0.814 129 L CB 2.055 44.120 42.059 0.010 0.000 1.257 129 L HN -0.323 nan 8.230 nan 0.000 0.424 130 E N 1.326 121.529 120.200 0.005 0.000 2.070 130 E HA -0.172 4.178 4.350 -0.000 0.000 0.197 130 E C 0.052 176.657 176.600 0.009 0.000 1.004 130 E CA 1.253 57.657 56.400 0.005 0.000 0.805 130 E CB -0.348 29.355 29.700 0.006 0.000 0.744 130 E HN 0.631 nan 8.360 nan 0.000 0.451 131 N N 1.223 119.930 118.700 0.012 0.000 2.407 131 N HA 0.067 4.806 4.740 -0.000 0.000 0.250 131 N C -0.147 175.373 175.510 0.018 0.000 1.236 131 N CA 0.326 53.385 53.050 0.015 0.000 0.879 131 N CB 0.431 38.929 38.487 0.018 0.000 1.088 131 N HN 0.032 nan 8.380 nan 0.000 0.450 132 R N 0.723 121.235 120.500 0.019 0.000 2.792 132 R HA 0.057 4.397 4.340 -0.000 0.000 0.285 132 R C -0.722 175.589 176.300 0.019 0.000 1.207 132 R CA -0.372 55.742 56.100 0.023 0.000 1.091 132 R CB 0.538 30.848 30.300 0.017 0.000 1.263 132 R HN 0.550 nan 8.270 nan 0.000 0.403 133 Q N 1.604 121.419 119.800 0.025 0.000 2.396 133 Q HA 0.175 4.515 4.340 -0.000 0.000 0.209 133 Q C 0.304 176.296 176.000 -0.012 0.000 0.906 133 Q CA 0.469 56.280 55.803 0.013 0.000 0.927 133 Q CB 1.208 29.961 28.738 0.024 0.000 1.069 133 Q HN 0.355 nan 8.270 nan 0.000 0.523 134 V N 1.250 121.148 119.914 -0.027 0.000 2.417 134 V HA 0.633 4.752 4.120 -0.000 0.000 0.291 134 V C -0.171 175.857 176.094 -0.110 0.000 1.024 134 V CA -1.131 61.087 62.300 -0.138 0.000 0.861 134 V CB 1.430 33.077 31.823 -0.294 0.000 0.985 134 V HN 0.111 nan 8.190 nan 0.000 0.436 135 A N 3.192 125.932 122.820 -0.133 0.000 2.331 135 A HA 0.513 4.832 4.320 -0.000 0.000 0.283 135 A C 1.350 178.883 177.584 -0.085 0.000 1.142 135 A CA -0.001 51.992 52.037 -0.072 0.000 0.812 135 A CB 0.476 19.449 19.000 -0.045 0.000 1.074 135 A HN 0.909 nan 8.150 nan 0.000 0.497 136 T N 2.306 116.863 114.554 0.006 0.000 2.653 136 T HA -0.221 4.128 4.350 -0.000 0.000 0.268 136 T C 1.727 176.432 174.700 0.009 0.000 1.035 136 T CA 2.385 64.537 62.100 0.087 0.000 1.154 136 T CB -0.332 68.616 68.868 0.133 0.000 0.862 136 T HN 0.783 nan 8.240 nan 0.000 0.441 137 K N 1.279 121.681 120.400 0.004 0.000 2.032 137 K HA -0.067 4.253 4.320 -0.000 0.000 0.209 137 K C 2.222 178.815 176.600 -0.012 0.000 1.048 137 K CA 1.243 57.532 56.287 0.004 0.000 0.927 137 K CB -0.425 32.080 32.500 0.008 0.000 0.712 137 K HN 0.175 nan 8.250 nan 0.000 0.441 138 R N 1.181 121.654 120.500 -0.046 0.000 2.082 138 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 138 R C 2.195 178.486 176.300 -0.016 0.000 1.136 138 R CA 1.983 58.068 56.100 -0.025 0.000 0.935 138 R CB -1.003 29.239 30.300 -0.095 0.000 0.842 138 R HN 0.253 nan 8.270 nan 0.000 0.430 139 A N 0.184 122.819 122.820 -0.309 0.000 1.908 139 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 139 A C 2.154 179.596 177.584 -0.237 0.000 1.181 139 A CA 1.849 53.626 52.037 -0.433 0.000 0.627 139 A CB -0.622 17.791 19.000 -0.979 0.000 0.818 139 A HN 0.606 nan 8.150 nan 0.000 0.445 140 Q N -0.735 118.932 119.800 -0.222 0.000 1.993 140 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 140 Q C 2.483 178.555 176.000 0.121 0.000 0.984 140 Q CA 1.494 57.297 55.803 0.000 0.000 0.837 140 Q CB -0.460 28.311 28.738 0.054 0.000 0.902 140 Q HN 0.666 nan 8.270 nan 0.000 0.423 141 A N 0.195 123.088 122.820 0.122 0.000 1.997 141 A HA -0.236 4.084 4.320 -0.000 0.000 0.221 141 A C 1.722 179.440 177.584 0.224 0.000 1.172 141 A CA 1.628 53.766 52.037 0.168 0.000 0.645 141 A CB -0.976 18.107 19.000 0.139 0.000 0.813 141 A HN 0.668 nan 8.150 nan 0.000 0.454 142 W N -0.270 121.074 121.300 0.073 0.000 2.441 142 W HA -0.149 4.511 4.660 -0.001 0.000 0.302 142 W C 2.449 178.999 176.519 0.053 0.000 1.191 142 W CA 1.595 58.978 57.345 0.064 0.000 1.327 142 W CB -0.619 28.915 29.460 0.123 0.000 1.128 142 W HN 0.355 nan 8.180 nan 0.000 0.522 143 C N -0.457 119.013 119.300 0.284 0.000 2.413 143 C HA -0.271 4.189 4.460 -0.000 0.000 0.278 143 C C 2.514 177.497 174.990 -0.011 0.000 1.224 143 C CA 1.411 60.497 59.018 0.113 0.000 1.732 143 C CB -1.876 26.039 27.740 0.292 0.000 2.050 143 C HN 0.521 nan 8.230 nan 0.000 0.463 144 Y N 2.907 123.184 120.300 -0.038 0.000 2.081 144 Y HA -0.260 4.289 4.550 -0.000 0.000 0.280 144 Y C 2.823 178.649 175.900 -0.123 0.000 1.163 144 Y CA 2.032 60.099 58.100 -0.054 0.000 1.135 144 Y CB -0.916 37.532 38.460 -0.020 0.000 0.970 144 Y HN 0.457 nan 8.280 nan 0.000 0.498 145 S N -0.002 115.580 115.700 -0.198 0.000 2.420 145 S HA -0.200 4.270 4.470 -0.000 0.000 0.237 145 S C 1.645 175.986 174.600 -0.433 0.000 1.023 145 S CA 1.044 59.043 58.200 -0.335 0.000 0.991 145 S CB -0.307 62.747 63.200 -0.244 0.000 0.792 145 S HN 0.301 nan 8.310 nan 0.000 0.488 146 K N 2.128 122.224 120.400 -0.506 0.000 2.696 146 K HA 0.199 4.519 4.320 -0.000 0.000 0.169 146 K C 0.408 176.817 176.600 -0.318 0.000 1.126 146 K CA 0.414 56.408 56.287 -0.488 0.000 1.251 146 K CB -1.023 31.100 32.500 -0.629 0.000 1.753 146 K HN 0.452 nan 8.250 nan 0.000 0.480 147 N N 1.782 120.354 118.700 -0.215 0.000 2.806 147 N HA 0.042 4.782 4.740 -0.000 0.000 0.315 147 N C -0.982 174.488 175.510 -0.066 0.000 1.738 147 N CA -0.197 52.775 53.050 -0.129 0.000 0.993 147 N CB 0.063 38.525 38.487 -0.041 0.000 1.324 147 N HN 0.257 nan 8.380 nan 0.000 0.493 148 N N 2.075 120.711 118.700 -0.106 0.000 2.669 148 N HA -0.186 4.554 4.740 -0.000 0.000 0.266 148 N C -0.612 174.967 175.510 0.116 0.000 1.024 148 N CA 0.532 53.638 53.050 0.094 0.000 0.766 148 N CB -0.826 37.789 38.487 0.215 0.000 0.898 148 N HN 0.611 nan 8.380 nan 0.000 0.548 149 I N -1.293 119.335 120.570 0.096 0.000 2.532 149 I HA 0.625 4.794 4.170 -0.000 0.000 0.292 149 I C -1.751 174.473 176.117 0.177 0.000 1.014 149 I CA -1.931 59.457 61.300 0.146 0.000 1.340 149 I CB 1.272 39.377 38.000 0.175 0.000 1.422 149 I HN 0.021 nan 8.210 nan 0.000 0.528 150 P HA 0.078 nan 4.420 nan 0.000 0.272 150 P C -1.635 175.802 177.300 0.229 0.000 1.223 150 P CA 0.309 63.483 63.100 0.123 0.000 0.784 150 P CB 0.652 32.430 31.700 0.129 0.000 0.923 151 Y N 1.859 122.123 120.300 -0.059 0.000 2.442 151 Y HA 0.619 5.168 4.550 -0.000 0.000 0.344 151 Y C -1.843 173.955 175.900 -0.171 0.000 0.976 151 Y CA -1.417 56.713 58.100 0.049 0.000 1.040 151 Y CB 1.399 39.925 38.460 0.111 0.000 1.228 151 Y HN 0.167 nan 8.280 nan 0.000 0.451 152 F N 3.796 123.320 119.950 -0.711 0.000 2.547 152 F HA 0.410 4.937 4.527 -0.001 0.000 0.316 152 F C -0.350 174.940 175.800 -0.850 0.000 1.121 152 F CA -0.958 56.649 58.000 -0.656 0.000 0.911 152 F CB 1.958 40.749 39.000 -0.349 0.000 1.179 152 F HN 0.409 nan 8.300 nan 0.000 0.443 153 E N 2.130 122.020 120.200 -0.517 0.000 2.229 153 E HA 0.407 4.756 4.350 -0.000 0.000 0.283 153 E C -0.190 176.301 176.600 -0.181 0.000 1.030 153 E CA -0.268 55.926 56.400 -0.343 0.000 0.836 153 E CB 1.503 31.093 29.700 -0.184 0.000 1.068 153 E HN 0.680 nan 8.360 nan 0.000 0.401 154 T N -0.912 113.536 114.554 -0.176 0.000 2.888 154 T HA 0.503 4.853 4.350 -0.000 0.000 0.288 154 T C -0.201 174.426 174.700 -0.122 0.000 1.063 154 T CA -0.948 61.072 62.100 -0.133 0.000 1.010 154 T CB 1.848 70.627 68.868 -0.147 0.000 1.214 154 T HN 0.210 nan 8.240 nan 0.000 0.533 155 S N -0.401 115.231 115.700 -0.115 0.000 2.356 155 S HA 0.532 5.002 4.470 -0.000 0.000 0.171 155 S C 1.253 175.740 174.600 -0.189 0.000 1.399 155 S CA -0.070 58.046 58.200 -0.140 0.000 1.225 155 S CB -0.268 62.853 63.200 -0.132 0.000 1.271 155 S HN 1.149 nan 8.310 nan 0.000 0.427 156 A N 3.641 126.361 122.820 -0.167 0.000 2.042 156 A HA -0.175 4.145 4.320 -0.000 0.000 0.222 156 A C 2.025 179.256 177.584 -0.589 0.000 1.167 156 A CA 2.080 54.012 52.037 -0.175 0.000 0.649 156 A CB -0.439 18.567 19.000 0.010 0.000 0.809 156 A HN 0.756 nan 8.150 nan 0.000 0.457 157 K N -0.357 119.526 120.400 -0.861 0.000 2.007 157 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 157 K C 1.078 177.280 176.600 -0.664 0.000 1.047 157 K CA 1.498 56.923 56.287 -1.436 0.000 0.937 157 K CB -0.092 31.904 32.500 -0.840 0.000 0.718 157 K HN 0.551 nan 8.250 nan 0.000 0.438 158 E N 0.088 120.077 120.200 -0.351 0.000 2.437 158 E HA 0.181 4.531 4.350 -0.000 0.000 0.195 158 E C -0.634 175.885 176.600 -0.134 0.000 1.029 158 E CA 0.132 56.420 56.400 -0.187 0.000 0.948 158 E CB 0.748 30.374 29.700 -0.123 0.000 1.082 158 E HN 0.435 nan 8.360 nan 0.000 0.456 159 A N 1.488 124.215 122.820 -0.155 0.000 2.415 159 A HA -0.226 4.094 4.320 -0.000 0.000 0.292 159 A C 0.140 177.693 177.584 -0.052 0.000 1.452 159 A CA 0.583 52.574 52.037 -0.077 0.000 0.750 159 A CB -2.106 16.871 19.000 -0.037 0.000 1.099 159 A HN 0.415 nan 8.150 nan 0.000 0.391 160 I N 0.053 120.582 120.570 -0.068 0.000 2.325 160 I HA 0.164 4.334 4.170 -0.000 0.000 0.291 160 I C 1.215 177.305 176.117 -0.044 0.000 1.019 160 I CA 0.183 61.453 61.300 -0.050 0.000 1.302 160 I CB 0.449 38.413 38.000 -0.060 0.000 1.401 160 I HN 0.666 nan 8.210 nan 0.000 0.485 161 N N 2.682 121.369 118.700 -0.023 0.000 2.732 161 N HA -0.200 4.539 4.740 -0.000 0.000 0.250 161 N C 1.047 176.495 175.510 -0.104 0.000 1.097 161 N CA 0.305 53.333 53.050 -0.036 0.000 0.812 161 N CB -0.778 37.715 38.487 0.010 0.000 1.148 161 N HN 0.433 nan 8.380 nan 0.000 0.572 162 V N 0.948 120.848 119.914 -0.022 0.000 2.244 162 V HA -0.244 3.875 4.120 -0.000 0.000 0.244 162 V C 2.300 178.492 176.094 0.164 0.000 1.042 162 V CA 2.181 64.525 62.300 0.072 0.000 1.006 162 V CB -0.350 31.564 31.823 0.152 0.000 0.641 162 V HN 0.363 nan 8.190 nan 0.000 0.446 163 E N 0.462 120.769 120.200 0.179 0.000 2.058 163 E HA -0.317 4.033 4.350 -0.000 0.000 0.194 163 E C 2.162 178.803 176.600 0.069 0.000 0.997 163 E CA 1.606 58.152 56.400 0.243 0.000 0.801 163 E CB -0.536 29.261 29.700 0.162 0.000 0.746 163 E HN 0.562 nan 8.360 nan 0.000 0.450 164 Q N 1.235 121.018 119.800 -0.027 0.000 2.096 164 Q HA -0.090 4.249 4.340 -0.000 0.000 0.204 164 Q C 2.059 177.791 176.000 -0.446 0.000 0.982 164 Q CA 2.083 57.819 55.803 -0.112 0.000 0.850 164 Q CB -0.568 28.163 28.738 -0.011 0.000 0.901 164 Q HN 0.300 nan 8.270 nan 0.000 0.422 165 A N -0.553 121.831 122.820 -0.726 0.000 1.845 165 A HA -0.154 4.166 4.320 -0.000 0.000 0.215 165 A C 1.891 178.938 177.584 -0.895 0.000 1.195 165 A CA 1.590 52.844 52.037 -1.305 0.000 0.616 165 A CB -1.109 17.244 19.000 -1.078 0.000 0.832 165 A HN 0.461 nan 8.150 nan 0.000 0.443 166 F N 0.526 120.124 119.950 -0.588 0.000 2.408 166 F HA -0.173 4.354 4.527 -0.000 0.000 0.300 166 F C 2.655 178.232 175.800 -0.371 0.000 1.090 166 F CA 1.543 59.181 58.000 -0.603 0.000 1.427 166 F CB -0.332 37.905 39.000 -1.272 0.000 1.070 166 F HN 0.349 nan 8.300 nan 0.000 0.549 167 Q N -0.651 119.072 119.800 -0.128 0.000 2.046 167 Q HA -0.138 4.201 4.340 -0.000 0.000 0.200 167 Q C 2.157 178.129 176.000 -0.046 0.000 0.975 167 Q CA 1.972 57.754 55.803 -0.035 0.000 0.836 167 Q CB -0.505 28.233 28.738 -0.001 0.000 0.896 167 Q HN 0.312 nan 8.270 nan 0.000 0.428 168 T N 1.302 115.802 114.554 -0.090 0.000 2.857 168 T HA -0.035 4.315 4.350 -0.000 0.000 0.266 168 T C 1.876 176.542 174.700 -0.057 0.000 1.048 168 T CA 0.664 62.759 62.100 -0.008 0.000 1.139 168 T CB -0.090 68.862 68.868 0.140 0.000 0.874 168 T HN 0.182 nan 8.240 nan 0.000 0.455 169 I N 1.360 121.835 120.570 -0.159 0.000 2.264 169 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 169 I C 2.846 178.913 176.117 -0.084 0.000 1.111 169 I CA 1.111 62.317 61.300 -0.157 0.000 1.382 169 I CB -0.382 37.457 38.000 -0.269 0.000 1.060 169 I HN 0.211 nan 8.210 nan 0.000 0.418 170 A N 0.545 123.336 122.820 -0.049 0.000 1.897 170 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 170 A C 2.389 179.961 177.584 -0.020 0.000 1.181 170 A CA 1.131 53.160 52.037 -0.013 0.000 0.620 170 A CB -0.408 18.604 19.000 0.020 0.000 0.821 170 A HN 0.284 nan 8.150 nan 0.000 0.443 171 R N -0.298 120.191 120.500 -0.017 0.000 2.148 171 R HA -0.021 4.319 4.340 -0.000 0.000 0.223 171 R C 1.596 177.881 176.300 -0.026 0.000 1.088 171 R CA 1.365 57.458 56.100 -0.011 0.000 0.985 171 R CB -0.329 29.975 30.300 0.007 0.000 0.880 171 R HN 0.688 nan 8.270 nan 0.000 0.451 172 N N 0.325 119.000 118.700 -0.042 0.000 2.333 172 N HA -0.024 4.715 4.740 -0.000 0.000 0.178 172 N C 1.707 177.146 175.510 -0.119 0.000 1.018 172 N CA 0.543 53.555 53.050 -0.063 0.000 0.882 172 N CB 0.091 38.545 38.487 -0.056 0.000 0.984 172 N HN 0.119 nan 8.380 nan 0.000 0.434 173 A N 1.149 123.887 122.820 -0.137 0.000 1.930 173 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 173 A C 2.063 179.581 177.584 -0.110 0.000 1.175 173 A CA 0.886 52.816 52.037 -0.178 0.000 0.627 173 A CB -0.387 18.525 19.000 -0.145 0.000 0.815 173 A HN 0.123 nan 8.150 nan 0.000 0.443 174 L N 0.295 121.479 121.223 -0.066 0.000 2.109 174 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 174 L C 2.084 178.933 176.870 -0.035 0.000 1.086 174 L CA 2.280 57.097 54.840 -0.038 0.000 0.760 174 L CB -0.501 41.545 42.059 -0.020 0.000 0.910 174 L HN 0.557 nan 8.230 nan 0.000 0.437 175 K N -1.600 118.778 120.400 -0.038 0.000 2.611 175 K HA -0.022 4.298 4.320 -0.000 0.000 0.193 175 K C 1.103 177.683 176.600 -0.033 0.000 1.026 175 K CA 0.753 57.024 56.287 -0.026 0.000 1.063 175 K CB -0.216 32.273 32.500 -0.019 0.000 0.839 175 K HN 0.189 nan 8.250 nan 0.000 0.505 176 Q N 0.873 120.642 119.800 -0.051 0.000 2.194 176 Q HA 0.084 4.424 4.340 -0.000 0.000 0.214 176 Q C -0.284 175.702 176.000 -0.023 0.000 0.838 176 Q CA 0.129 55.902 55.803 -0.050 0.000 0.972 176 Q CB 0.636 29.308 28.738 -0.110 0.000 1.131 176 Q HN 0.407 nan 8.270 nan 0.000 0.498 177 E N -1.282 118.908 120.200 -0.017 0.000 3.562 177 E HA -0.228 4.122 4.350 -0.000 0.000 0.298 177 E C 0.850 177.451 176.600 0.001 0.000 0.830 177 E CA 1.773 58.170 56.400 -0.004 0.000 1.013 177 E CB -2.147 27.555 29.700 0.004 0.000 1.510 177 E HN 0.515 nan 8.360 nan 0.000 0.463 178 T N 0.034 114.588 114.554 -0.000 0.000 3.055 178 T HA -0.069 4.281 4.350 -0.000 0.000 0.265 178 T C 0.899 175.608 174.700 0.014 0.000 1.111 178 T CA 0.760 62.870 62.100 0.017 0.000 1.118 178 T CB -0.182 68.709 68.868 0.038 0.000 0.909 178 T HN 0.394 nan 8.240 nan 0.000 0.501 179 E N 2.429 122.630 120.200 0.001 0.000 2.481 179 E HA 0.046 4.396 4.350 -0.000 0.000 0.263 179 E C -0.328 176.271 176.600 -0.002 0.000 0.992 179 E CA -0.215 56.185 56.400 0.000 0.000 0.938 179 E CB 0.870 30.566 29.700 -0.006 0.000 0.933 179 E HN 0.146 nan 8.360 nan 0.000 0.453 180 V N 2.118 122.027 119.914 -0.007 0.000 2.539 180 V HA 0.140 4.259 4.120 -0.000 0.000 0.292 180 V C 0.459 176.528 176.094 -0.042 0.000 1.045 180 V CA -0.452 61.834 62.300 -0.023 0.000 0.945 180 V CB 1.251 33.057 31.823 -0.028 0.000 0.993 180 V HN 0.872 nan 8.190 nan 0.000 0.464 181 E N 3.824 123.993 120.200 -0.051 0.000 2.397 181 E HA 0.204 4.554 4.350 -0.000 0.000 0.254 181 E C -0.494 176.032 176.600 -0.124 0.000 1.231 181 E CA -0.440 55.923 56.400 -0.063 0.000 0.954 181 E CB 0.868 30.540 29.700 -0.048 0.000 1.024 181 E HN 0.597 nan 8.360 nan 0.000 0.481 182 L N 0.668 121.809 121.223 -0.136 0.000 2.777 182 L HA 0.311 4.651 4.340 -0.000 0.000 0.218 182 L C -0.690 175.984 176.870 -0.326 0.000 1.960 182 L CA -0.134 54.556 54.840 -0.250 0.000 2.783 182 L CB 0.086 42.077 42.059 -0.113 0.000 2.715 182 L HN 0.645 nan 8.230 nan 0.000 0.652 183 Y N 2.205 122.512 120.300 0.012 0.000 2.717 183 Y HA 0.353 4.903 4.550 -0.000 0.000 0.329 183 Y C -0.272 175.633 175.900 0.009 0.000 1.017 183 Y CA -0.622 57.484 58.100 0.010 0.000 1.275 183 Y CB 0.429 38.895 38.460 0.010 0.000 1.109 183 Y HN 0.316 nan 8.280 nan 0.000 0.511 184 N N 3.517 122.300 118.700 0.139 0.000 2.640 184 N HA 0.085 4.825 4.740 -0.000 0.000 0.262 184 N C -0.688 174.866 175.510 0.073 0.000 1.174 184 N CA -0.561 52.540 53.050 0.086 0.000 0.791 184 N CB 1.256 39.773 38.487 0.050 0.000 1.279 184 N HN 0.647 nan 8.380 nan 0.000 0.535 185 E N 0.000 120.244 120.200 0.073 0.000 2.725 185 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 185 E CA 0.000 56.433 56.400 0.055 0.000 0.976 185 E CB 0.000 29.727 29.700 0.045 0.000 0.812 185 E HN 0.000 nan 8.360 nan 0.000 0.440