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 1vcz_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQDFDFFYFV QQWPASYcDT RRSccYPTTG KPDEDFSIHG LWPNYENGKW DATA SEQUENCE PQNcDRESSL DESEISDLIS TMEKNWPSLA cPSSDGVRFW SHEWLKHGTc DATA SEQUENCE SALGERAYFQ AALDFRKKSN LLENLKNAEI TPRNGEHYTL ESIKKAIEEG DATA SEQUENCE VGHSPYIEcN VDTQGNHQIY QVYLcVDKTA TDFIDcPIFP HGRGcGSKIE DATA SEQUENCE FPPF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 1 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 2 Q N 1.447 121.211 119.800 -0.061 0.000 2.262 2 Q HA 0.045 4.385 4.340 -0.000 0.000 0.298 2 Q C -0.403 175.558 176.000 -0.065 0.000 1.083 2 Q CA 0.778 56.513 55.803 -0.115 0.000 0.962 2 Q CB 0.701 29.299 28.738 -0.234 0.000 1.104 2 Q HN 0.551 nan 8.270 nan 0.000 0.376 3 D N 2.088 122.506 120.400 0.030 0.000 2.350 3 D HA -0.025 4.615 4.640 -0.000 0.000 0.216 3 D C 0.012 176.547 176.300 0.392 0.000 0.968 3 D CA 0.890 55.007 54.000 0.196 0.000 0.894 3 D CB 0.109 41.057 40.800 0.246 0.000 0.909 3 D HN 0.449 nan 8.370 nan 0.000 0.520 4 F N -3.256 116.723 119.950 0.049 0.000 2.754 4 F HA 0.467 4.994 4.527 -0.000 0.000 0.320 4 F C 0.135 175.933 175.800 -0.003 0.000 1.156 4 F CA -1.044 56.987 58.000 0.051 0.000 0.950 4 F CB 0.906 39.747 39.000 -0.265 0.000 1.388 4 F HN -0.412 nan 8.300 nan 0.000 0.485 5 D N 0.068 120.568 120.400 0.166 0.000 2.323 5 D HA 0.185 4.825 4.640 -0.000 0.000 0.218 5 D C -0.203 176.203 176.300 0.177 0.000 0.973 5 D CA 1.535 55.610 54.000 0.125 0.000 0.890 5 D CB 0.668 41.660 40.800 0.319 0.000 1.011 5 D HN 0.458 nan 8.370 nan 0.000 0.499 6 F N -1.718 118.252 119.950 0.033 0.000 2.858 6 F HA 0.554 5.081 4.527 -0.000 0.000 0.319 6 F C -1.822 173.955 175.800 -0.037 0.000 1.166 6 F CA -1.614 56.379 58.000 -0.012 0.000 0.899 6 F CB 0.682 39.641 39.000 -0.069 0.000 1.332 6 F HN -0.378 nan 8.300 nan 0.000 0.461 7 F N 0.996 121.017 119.950 0.118 0.000 2.492 7 F HA 0.546 5.073 4.527 -0.000 0.000 0.327 7 F C -0.806 175.050 175.800 0.094 0.000 1.079 7 F CA -0.918 57.057 58.000 -0.042 0.000 0.967 7 F CB 1.581 40.586 39.000 0.008 0.000 1.169 7 F HN 0.399 nan 8.300 nan 0.000 0.472 8 Y N 2.174 122.642 120.300 0.280 0.000 2.320 8 Y HA 0.311 4.861 4.550 0.000 0.000 0.334 8 Y C -0.554 175.350 175.900 0.006 0.000 1.055 8 Y CA -0.851 57.394 58.100 0.241 0.000 1.143 8 Y CB 1.126 39.723 38.460 0.229 0.000 1.193 8 Y HN 0.432 nan 8.280 nan 0.000 0.477 9 F N 5.155 125.100 119.950 -0.007 0.000 2.361 9 F HA 0.549 5.076 4.527 -0.000 0.000 0.364 9 F C -1.247 174.308 175.800 -0.409 0.000 1.117 9 F CA -1.310 56.525 58.000 -0.274 0.000 1.071 9 F CB 0.375 39.269 39.000 -0.177 0.000 1.188 9 F HN 0.085 nan 8.300 nan 0.000 0.464 10 V N 6.581 125.787 119.914 -1.179 0.000 2.398 10 V HA 0.450 4.570 4.120 -0.000 0.000 0.286 10 V C -0.418 175.007 176.094 -1.115 0.000 1.026 10 V CA -0.644 60.875 62.300 -1.301 0.000 0.868 10 V CB 1.354 32.152 31.823 -1.709 0.000 0.982 10 V HN 0.703 nan 8.190 nan 0.000 0.443 11 Q N 3.330 122.640 119.800 -0.816 0.000 2.348 11 Q HA 0.632 4.972 4.340 -0.000 0.000 0.271 11 Q C -0.789 175.097 176.000 -0.191 0.000 1.067 11 Q CA -0.775 54.748 55.803 -0.467 0.000 0.839 11 Q CB 2.822 31.359 28.738 -0.335 0.000 1.354 11 Q HN 0.877 nan 8.270 nan 0.000 0.447 12 Q N 0.422 120.209 119.800 -0.023 0.000 2.387 12 Q HA 0.405 4.745 4.340 -0.000 0.000 0.273 12 Q C -1.328 174.802 176.000 0.217 0.000 1.089 12 Q CA -0.888 54.927 55.803 0.020 0.000 0.824 12 Q CB 2.055 30.738 28.738 -0.092 0.000 1.367 12 Q HN 0.728 nan 8.270 nan 0.000 0.443 13 W N 4.185 125.477 121.300 -0.015 0.000 2.288 13 W HA 0.275 4.935 4.660 -0.000 0.000 0.325 13 W C -2.493 173.982 176.519 -0.074 0.000 1.019 13 W CA -2.388 54.822 57.345 -0.225 0.000 1.403 13 W CB 1.299 30.660 29.460 -0.167 0.000 1.226 13 W HN 0.686 nan 8.180 nan 0.000 0.391 14 P HA -0.293 nan 4.420 nan 0.000 0.217 14 P C 1.626 178.678 177.300 -0.414 0.000 1.158 14 P CA 3.339 66.239 63.100 -0.333 0.000 0.887 14 P CB 0.076 31.639 31.700 -0.229 0.000 0.792 15 A N -1.060 121.039 122.820 -1.202 0.000 2.024 15 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 15 A C 2.244 179.748 177.584 -0.134 0.000 1.164 15 A CA 2.115 53.672 52.037 -0.799 0.000 0.643 15 A CB -1.423 16.991 19.000 -0.976 0.000 0.806 15 A HN 0.169 nan 8.150 nan 0.000 0.451 16 S N -2.555 113.191 115.700 0.077 0.000 2.527 16 S HA 0.016 4.486 4.470 -0.000 0.000 0.222 16 S C 1.453 176.168 174.600 0.191 0.000 0.985 16 S CA 0.594 58.947 58.200 0.255 0.000 0.921 16 S CB -0.345 63.145 63.200 0.483 0.000 0.772 16 S HN 0.732 nan 8.310 nan 0.000 0.529 17 Y N 0.324 120.702 120.300 0.130 0.000 2.490 17 Y HA 0.088 4.638 4.550 -0.000 0.000 0.285 17 Y C 1.535 177.457 175.900 0.035 0.000 1.117 17 Y CA 0.458 58.623 58.100 0.109 0.000 1.262 17 Y CB 0.118 38.700 38.460 0.204 0.000 1.043 17 Y HN 0.211 nan 8.280 nan 0.000 0.553 18 c N 1.462 120.183 118.600 0.201 0.000 2.780 18 c HA 0.188 4.758 4.570 -0.000 0.000 0.287 18 c C 0.672 174.796 174.090 0.056 0.000 1.288 18 c CA 0.375 56.790 56.329 0.143 0.000 1.713 18 c CB -1.217 41.457 42.510 0.274 0.000 1.955 18 c HN 0.665 nan 8.230 nan 0.000 0.613 19 D N -0.052 120.356 120.400 0.013 0.000 2.650 19 D HA 0.061 4.701 4.640 -0.000 0.000 0.265 19 D C 0.553 176.827 176.300 -0.043 0.000 1.339 19 D CA 0.136 54.137 54.000 0.002 0.000 0.816 19 D CB -0.415 40.403 40.800 0.031 0.000 1.091 19 D HN 0.439 nan 8.370 nan 0.000 0.483 20 T N -3.193 111.306 114.554 -0.092 0.000 2.864 20 T HA 0.392 4.741 4.350 -0.000 0.000 0.276 20 T C 1.043 175.675 174.700 -0.112 0.000 1.006 20 T CA -0.807 61.219 62.100 -0.124 0.000 0.970 20 T CB 1.854 70.600 68.868 -0.204 0.000 1.420 20 T HN -0.091 nan 8.240 nan 0.000 0.601 21 R N -0.614 119.818 120.500 -0.114 0.000 2.299 21 R HA 0.202 4.542 4.340 -0.000 0.000 0.197 21 R C 0.198 176.436 176.300 -0.103 0.000 0.971 21 R CA 0.047 56.093 56.100 -0.091 0.000 1.030 21 R CB 0.070 30.325 30.300 -0.075 0.000 0.932 21 R HN 0.367 nan 8.270 nan 0.000 0.477 22 R N -0.553 119.857 120.500 -0.151 0.000 2.553 22 R HA 0.240 4.580 4.340 -0.000 0.000 0.263 22 R C -0.339 175.875 176.300 -0.143 0.000 1.066 22 R CA -0.186 55.819 56.100 -0.159 0.000 1.135 22 R CB 1.041 31.195 30.300 -0.243 0.000 1.148 22 R HN -0.125 nan 8.270 nan 0.000 0.558 23 S N -0.009 115.629 115.700 -0.103 0.000 2.537 23 S HA 0.361 4.831 4.470 -0.000 0.000 0.275 23 S C -0.570 174.020 174.600 -0.017 0.000 1.272 23 S CA -0.616 57.546 58.200 -0.063 0.000 1.050 23 S CB 0.447 63.622 63.200 -0.041 0.000 0.961 23 S HN 0.622 nan 8.310 nan 0.000 0.496 24 c N 3.949 122.545 118.600 -0.006 0.000 2.547 24 c HA 0.814 5.384 4.570 -0.000 0.000 0.313 24 c C -0.652 173.401 174.090 -0.061 0.000 1.191 24 c CA -0.675 55.712 56.329 0.096 0.000 1.474 24 c CB -0.587 42.031 42.510 0.181 0.000 2.081 24 c HN 0.846 nan 8.230 nan 0.000 0.476 25 c N 5.522 124.094 118.600 -0.047 0.000 2.396 25 c HA 0.607 5.177 4.570 -0.000 0.000 0.321 25 c C -0.702 173.361 174.090 -0.045 0.000 1.233 25 c CA -0.508 55.750 56.329 -0.119 0.000 1.440 25 c CB 0.275 42.748 42.510 -0.061 0.000 2.110 25 c HN 0.889 nan 8.230 nan 0.000 0.473 26 Y N 2.903 123.182 120.300 -0.035 0.000 2.550 26 Y HA 0.227 4.777 4.550 -0.000 0.000 0.343 26 Y C -1.569 174.301 175.900 -0.051 0.000 1.245 26 Y CA -1.456 56.608 58.100 -0.059 0.000 1.462 26 Y CB -0.278 38.125 38.460 -0.095 0.000 1.340 26 Y HN 0.498 nan 8.280 nan 0.000 0.604 27 P HA 0.011 nan 4.420 nan 0.000 0.271 27 P C 0.843 178.167 177.300 0.039 0.000 1.244 27 P CA 0.226 63.358 63.100 0.053 0.000 0.793 27 P CB 0.420 32.153 31.700 0.055 0.000 0.984 28 T N -3.585 110.978 114.554 0.014 0.000 2.897 28 T HA -0.171 4.179 4.350 -0.000 0.000 0.271 28 T C 1.274 175.982 174.700 0.013 0.000 1.084 28 T CA 1.910 64.016 62.100 0.009 0.000 1.123 28 T CB -1.534 67.333 68.868 -0.002 0.000 0.865 28 T HN 0.543 nan 8.240 nan 0.000 0.496 29 T N -1.790 112.775 114.554 0.018 0.000 3.129 29 T HA 0.521 4.871 4.350 -0.000 0.000 0.251 29 T C 1.201 175.887 174.700 -0.023 0.000 1.117 29 T CA 0.105 62.211 62.100 0.009 0.000 1.034 29 T CB -0.507 68.380 68.868 0.032 0.000 0.968 29 T HN 1.146 nan 8.240 nan 0.000 0.526 30 G N 1.390 110.172 108.800 -0.029 0.000 2.566 30 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.599 30 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.599 30 G C -0.740 174.011 174.900 -0.248 0.000 1.292 30 G CA -0.668 44.376 45.100 -0.094 0.000 0.922 30 G HN 0.556 nan 8.290 nan 0.000 0.514 31 K N 1.027 121.111 120.400 -0.527 0.000 2.466 31 K HA 0.298 4.618 4.320 -0.000 0.000 0.278 31 K C -1.706 174.504 176.600 -0.651 0.000 1.048 31 K CA -0.424 55.206 56.287 -1.095 0.000 1.088 31 K CB 0.019 31.815 32.500 -1.174 0.000 0.884 31 K HN 0.279 nan 8.250 nan 0.000 0.478 32 P HA -0.019 nan 4.420 nan 0.000 0.271 32 P C -0.920 176.278 177.300 -0.171 0.000 1.233 32 P CA -0.148 62.823 63.100 -0.216 0.000 0.789 32 P CB 0.468 32.152 31.700 -0.027 0.000 0.951 33 D N 0.762 121.147 120.400 -0.024 0.000 2.382 33 D HA -0.024 4.616 4.640 -0.000 0.000 0.240 33 D C 0.370 176.740 176.300 0.118 0.000 1.146 33 D CA 0.290 54.304 54.000 0.023 0.000 0.897 33 D CB 0.400 41.226 40.800 0.043 0.000 1.197 33 D HN 0.424 nan 8.370 nan 0.000 0.432 34 E N 1.302 121.570 120.200 0.113 0.000 1.892 34 E HA 0.106 4.456 4.350 -0.000 0.000 0.271 34 E C -1.064 175.497 176.600 -0.064 0.000 1.146 34 E CA -0.246 56.140 56.400 -0.022 0.000 1.096 34 E CB 0.107 29.847 29.700 0.067 0.000 1.155 34 E HN 0.240 nan 8.360 nan 0.000 0.458 35 D N 1.894 122.200 120.400 -0.156 0.000 2.622 35 D HA 0.176 4.816 4.640 -0.000 0.000 0.255 35 D C -1.218 175.126 176.300 0.074 0.000 1.246 35 D CA -0.721 53.370 54.000 0.152 0.000 0.795 35 D CB 0.688 41.597 40.800 0.183 0.000 1.369 35 D HN 0.072 nan 8.370 nan 0.000 0.425 36 F N 1.211 121.390 119.950 0.382 0.000 2.484 36 F HA 0.328 4.855 4.527 -0.000 0.000 0.360 36 F C 1.358 177.226 175.800 0.114 0.000 1.101 36 F CA 0.374 58.544 58.000 0.284 0.000 1.251 36 F CB 0.947 40.081 39.000 0.223 0.000 1.132 36 F HN 0.203 nan 8.300 nan 0.000 0.570 37 S N 2.940 118.757 115.700 0.194 0.000 2.638 37 S HA 0.737 5.207 4.470 -0.000 0.000 0.302 37 S C -0.648 173.927 174.600 -0.040 0.000 1.096 37 S CA -1.047 57.212 58.200 0.099 0.000 0.953 37 S CB 1.376 64.641 63.200 0.108 0.000 1.107 37 S HN 0.425 nan 8.310 nan 0.000 0.503 38 I N 1.865 122.325 120.570 -0.183 0.000 2.496 38 I HA 0.187 4.357 4.170 -0.000 0.000 0.285 38 I C 1.481 177.262 176.117 -0.560 0.000 1.080 38 I CA -0.139 60.810 61.300 -0.586 0.000 1.404 38 I CB 0.517 37.879 38.000 -1.064 0.000 1.403 38 I HN 0.944 nan 8.210 nan 0.000 0.539 39 H N 4.685 123.407 119.070 -0.579 0.000 2.368 39 H HA 0.378 4.934 4.556 -0.000 0.000 0.311 39 H C 0.707 175.917 175.328 -0.195 0.000 1.042 39 H CA 0.342 56.301 56.048 -0.150 0.000 1.377 39 H CB 0.851 30.509 29.762 -0.173 0.000 1.473 39 H HN 0.670 nan 8.280 nan 0.000 0.593 40 G N 0.341 108.830 108.800 -0.520 0.000 2.623 40 G HA2 0.398 4.358 3.960 -0.000 0.000 0.290 40 G HA3 0.398 4.358 3.960 -0.000 0.000 0.290 40 G C -2.352 172.116 174.900 -0.719 0.000 1.437 40 G CA -0.688 44.143 45.100 -0.448 0.000 0.798 40 G HN 0.221 nan 8.290 nan 0.000 0.488 41 L N 0.783 121.859 121.223 -0.246 0.000 2.388 41 L HA 0.759 5.099 4.340 -0.000 0.000 0.267 41 L C -1.609 175.418 176.870 0.261 0.000 0.995 41 L CA -1.288 53.489 54.840 -0.104 0.000 0.864 41 L CB 0.635 42.524 42.059 -0.283 0.000 1.216 41 L HN 0.500 nan 8.230 nan 0.000 0.430 42 W N 6.189 127.509 121.300 0.035 0.000 2.318 42 W HA 0.480 5.140 4.660 -0.000 0.000 0.315 42 W C -2.380 174.049 176.519 -0.150 0.000 1.033 42 W CA -3.240 54.011 57.345 -0.156 0.000 1.275 42 W CB 0.855 30.046 29.460 -0.449 0.000 1.250 42 W HN 0.400 nan 8.180 nan 0.000 0.421 43 P HA 0.023 nan 4.420 nan 0.000 0.266 43 P C -0.115 176.793 177.300 -0.653 0.000 1.195 43 P CA 0.642 63.154 63.100 -0.979 0.000 0.768 43 P CB 0.676 31.505 31.700 -1.452 0.000 0.838 44 N N 1.033 119.260 118.700 -0.789 0.000 2.610 44 N HA 0.432 5.172 4.740 -0.000 0.000 0.264 44 N C -1.594 173.530 175.510 -0.643 0.000 1.348 44 N CA -0.646 51.958 53.050 -0.744 0.000 0.819 44 N CB 1.145 38.963 38.487 -1.115 0.000 1.521 44 N HN 0.251 nan 8.380 nan 0.000 0.497 45 Y N 0.186 120.400 120.300 -0.144 0.000 2.457 45 Y HA 0.290 4.840 4.550 -0.000 0.000 0.333 45 Y C 1.116 177.122 175.900 0.177 0.000 1.119 45 Y CA -0.669 57.438 58.100 0.013 0.000 1.143 45 Y CB 1.637 40.118 38.460 0.035 0.000 1.230 45 Y HN 0.543 nan 8.280 nan 0.000 0.469 46 E N 0.803 121.256 120.200 0.422 0.000 2.409 46 E HA -0.173 4.177 4.350 -0.000 0.000 0.198 46 E C 0.934 177.667 176.600 0.222 0.000 1.024 46 E CA 0.799 57.405 56.400 0.343 0.000 0.861 46 E CB -0.044 29.769 29.700 0.189 0.000 0.788 46 E HN 0.616 nan 8.360 nan 0.000 0.521 47 N N -0.383 118.438 118.700 0.202 0.000 2.398 47 N HA -0.004 4.736 4.740 -0.000 0.000 0.188 47 N C 1.157 176.757 175.510 0.149 0.000 1.122 47 N CA 0.915 54.042 53.050 0.129 0.000 0.866 47 N CB 0.597 39.117 38.487 0.056 0.000 0.970 47 N HN 0.135 nan 8.380 nan 0.000 0.462 48 G N -0.725 108.214 108.800 0.232 0.000 2.217 48 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.246 48 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.246 48 G C 0.030 175.112 174.900 0.304 0.000 0.990 48 G CA 0.338 45.586 45.100 0.247 0.000 0.627 48 G HN 0.504 nan 8.290 nan 0.000 0.522 49 K N -0.867 119.670 120.400 0.229 0.000 2.209 49 K HA 0.686 5.006 4.320 -0.000 0.000 0.238 49 K C -0.080 176.641 176.600 0.203 0.000 1.028 49 K CA -0.207 56.106 56.287 0.043 0.000 0.935 49 K CB 0.839 33.340 32.500 0.001 0.000 1.162 49 K HN 0.580 nan 8.250 nan 0.000 0.485 50 W N -0.522 120.751 121.300 -0.045 0.000 3.146 50 W HA 0.422 5.082 4.660 -0.000 0.000 0.319 50 W C -3.055 173.234 176.519 -0.383 0.000 1.258 50 W CA -1.888 55.169 57.345 -0.480 0.000 1.189 50 W CB -0.355 28.914 29.460 -0.319 0.000 1.412 50 W HN 0.269 nan 8.180 nan 0.000 0.567 51 P HA 0.383 nan 4.420 nan 0.000 0.284 51 P C -1.485 175.803 177.300 -0.020 0.000 1.258 51 P CA -0.259 62.746 63.100 -0.159 0.000 0.824 51 P CB 2.224 33.812 31.700 -0.188 0.000 1.038 52 Q N -0.023 119.739 119.800 -0.063 0.000 2.472 52 Q HA 0.379 4.719 4.340 -0.000 0.000 0.281 52 Q C -1.071 174.837 176.000 -0.154 0.000 0.997 52 Q CA -1.011 54.724 55.803 -0.115 0.000 0.828 52 Q CB 0.845 29.565 28.738 -0.030 0.000 1.443 52 Q HN 0.381 nan 8.270 nan 0.000 0.390 53 N N 0.123 118.691 118.700 -0.220 0.000 2.714 53 N HA -0.217 4.523 4.740 -0.000 0.000 0.253 53 N C -0.046 175.374 175.510 -0.149 0.000 1.024 53 N CA 0.608 53.551 53.050 -0.178 0.000 0.726 53 N CB -1.597 36.824 38.487 -0.110 0.000 0.908 53 N HN 0.709 nan 8.380 nan 0.000 0.542 54 c N -0.625 117.864 118.600 -0.185 0.000 2.446 54 c HA -0.030 4.540 4.570 -0.000 0.000 0.279 54 c C 1.200 175.224 174.090 -0.111 0.000 1.366 54 c CA 0.543 56.789 56.329 -0.138 0.000 1.763 54 c CB -0.600 41.819 42.510 -0.150 0.000 1.929 54 c HN 0.623 nan 8.230 nan 0.000 0.509 55 D N -0.649 119.668 120.400 -0.137 0.000 2.429 55 D HA 0.193 4.833 4.640 -0.000 0.000 0.255 55 D C 0.884 177.147 176.300 -0.062 0.000 1.257 55 D CA -0.245 53.709 54.000 -0.078 0.000 0.890 55 D CB 0.023 40.788 40.800 -0.058 0.000 1.267 55 D HN 0.139 nan 8.370 nan 0.000 0.521 56 R N 0.713 121.188 120.500 -0.042 0.000 2.293 56 R HA -0.038 4.302 4.340 -0.000 0.000 0.219 56 R C 1.041 177.350 176.300 0.015 0.000 1.091 56 R CA 0.936 57.025 56.100 -0.019 0.000 1.004 56 R CB 0.356 30.648 30.300 -0.013 0.000 0.865 56 R HN 0.451 nan 8.270 nan 0.000 0.469 57 E N -0.220 119.994 120.200 0.023 0.000 2.442 57 E HA 0.005 4.355 4.350 -0.000 0.000 0.195 57 E C 0.013 176.660 176.600 0.079 0.000 1.030 57 E CA 0.016 56.443 56.400 0.045 0.000 0.869 57 E CB 0.504 30.227 29.700 0.038 0.000 0.857 57 E HN -0.037 nan 8.360 nan 0.000 0.505 58 S N 1.448 117.207 115.700 0.099 0.000 2.411 58 S HA 0.176 4.646 4.470 -0.000 0.000 0.294 58 S C -0.066 174.708 174.600 0.290 0.000 1.115 58 S CA -0.723 57.600 58.200 0.205 0.000 1.071 58 S CB 0.468 63.832 63.200 0.274 0.000 0.967 58 S HN 0.166 nan 8.310 nan 0.000 0.488 59 S N 4.814 120.664 115.700 0.251 0.000 2.687 59 S HA 0.603 5.073 4.470 -0.000 0.000 0.283 59 S C -0.280 174.463 174.600 0.239 0.000 1.170 59 S CA -0.982 57.365 58.200 0.245 0.000 1.008 59 S CB 0.954 64.237 63.200 0.138 0.000 1.026 59 S HN 0.702 nan 8.310 nan 0.000 0.541 60 L N 1.988 123.332 121.223 0.201 0.000 2.361 60 L HA 0.417 4.757 4.340 -0.000 0.000 0.278 60 L C -0.512 176.321 176.870 -0.062 0.000 1.113 60 L CA 0.261 55.094 54.840 -0.012 0.000 0.849 60 L CB 0.165 42.267 42.059 0.073 0.000 1.155 60 L HN 0.828 nan 8.230 nan 0.000 0.452 61 D N 3.332 123.643 120.400 -0.149 0.000 2.443 61 D HA 0.143 4.783 4.640 -0.000 0.000 0.221 61 D C 0.742 176.960 176.300 -0.136 0.000 1.097 61 D CA -0.143 53.794 54.000 -0.104 0.000 0.865 61 D CB 0.888 41.635 40.800 -0.087 0.000 1.034 61 D HN 0.697 nan 8.370 nan 0.000 0.511 62 E N 1.333 121.473 120.200 -0.100 0.000 2.204 62 E HA -0.189 4.160 4.350 -0.000 0.000 0.195 62 E C 1.791 178.330 176.600 -0.101 0.000 0.990 62 E CA 1.141 57.476 56.400 -0.108 0.000 0.821 62 E CB 0.077 29.746 29.700 -0.051 0.000 0.750 62 E HN 0.606 nan 8.360 nan 0.000 0.477 63 S N 1.162 116.816 115.700 -0.076 0.000 2.399 63 S HA -0.196 4.274 4.470 -0.000 0.000 0.231 63 S C 1.758 176.312 174.600 -0.078 0.000 1.022 63 S CA 0.956 59.117 58.200 -0.064 0.000 0.983 63 S CB -0.201 62.973 63.200 -0.045 0.000 0.803 63 S HN 0.254 nan 8.310 nan 0.000 0.480 64 E N 1.217 121.358 120.200 -0.098 0.000 2.204 64 E HA -0.040 4.310 4.350 -0.000 0.000 0.195 64 E C 1.345 177.877 176.600 -0.113 0.000 0.990 64 E CA 1.113 57.453 56.400 -0.101 0.000 0.821 64 E CB -0.192 29.434 29.700 -0.123 0.000 0.750 64 E HN 0.780 nan 8.360 nan 0.000 0.477 65 I N -2.415 118.062 120.570 -0.155 0.000 3.658 65 I HA 0.270 4.440 4.170 -0.000 0.000 0.328 65 I C 0.936 176.954 176.117 -0.164 0.000 1.567 65 I CA -0.025 61.167 61.300 -0.180 0.000 1.078 65 I CB -0.077 37.736 38.000 -0.311 0.000 1.267 65 I HN -0.211 nan 8.210 nan 0.000 0.495 66 S N 2.971 118.603 115.700 -0.113 0.000 2.368 66 S HA -0.255 4.215 4.470 -0.000 0.000 0.226 66 S C 1.530 176.083 174.600 -0.078 0.000 1.044 66 S CA 2.470 60.619 58.200 -0.084 0.000 1.062 66 S CB -0.518 62.648 63.200 -0.056 0.000 0.931 66 S HN 0.770 nan 8.310 nan 0.000 0.440 67 D N 1.209 121.566 120.400 -0.071 0.000 2.378 67 D HA -0.050 4.590 4.640 -0.000 0.000 0.227 67 D C 1.355 177.612 176.300 -0.071 0.000 1.012 67 D CA 0.485 54.450 54.000 -0.059 0.000 0.905 67 D CB -0.318 40.453 40.800 -0.047 0.000 0.895 67 D HN 0.406 nan 8.370 nan 0.000 0.532 68 L N -0.332 120.826 121.223 -0.110 0.000 2.556 68 L HA 0.233 4.573 4.340 -0.000 0.000 0.226 68 L C 2.391 179.149 176.870 -0.187 0.000 1.089 68 L CA -0.136 54.622 54.840 -0.136 0.000 0.864 68 L CB 0.110 42.071 42.059 -0.164 0.000 1.067 68 L HN -0.117 nan 8.230 nan 0.000 0.477 69 I N 0.519 120.980 120.570 -0.182 0.000 2.208 69 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 69 I C 2.764 178.851 176.117 -0.050 0.000 1.097 69 I CA 1.881 63.079 61.300 -0.171 0.000 1.363 69 I CB -0.263 37.709 38.000 -0.047 0.000 1.051 69 I HN 0.352 nan 8.210 nan 0.000 0.413 70 S N -0.377 115.313 115.700 -0.016 0.000 2.399 70 S HA -0.155 4.315 4.470 -0.000 0.000 0.231 70 S C 1.925 176.543 174.600 0.030 0.000 1.022 70 S CA 1.683 59.899 58.200 0.027 0.000 0.983 70 S CB -0.851 62.359 63.200 0.016 0.000 0.803 70 S HN 0.382 nan 8.310 nan 0.000 0.480 71 T N 2.367 116.917 114.554 -0.007 0.000 2.857 71 T HA 0.164 4.514 4.350 -0.000 0.000 0.266 71 T C 1.803 176.523 174.700 0.033 0.000 1.048 71 T CA 1.407 63.514 62.100 0.011 0.000 1.139 71 T CB -0.371 68.491 68.868 -0.010 0.000 0.874 71 T HN 0.383 nan 8.240 nan 0.000 0.455 72 M N 0.888 120.450 119.600 -0.064 0.000 2.229 72 M HA -0.027 4.453 4.480 -0.000 0.000 0.264 72 M C 2.201 178.662 176.300 0.268 0.000 1.063 72 M CA 1.321 56.569 55.300 -0.088 0.000 1.114 72 M CB -0.383 31.733 32.600 -0.807 0.000 1.387 72 M HN 0.261 nan 8.290 nan 0.000 0.420 73 E N 0.400 120.785 120.200 0.307 0.000 2.204 73 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 73 E C 1.776 178.554 176.600 0.296 0.000 0.990 73 E CA 0.920 57.580 56.400 0.433 0.000 0.821 73 E CB 0.034 29.907 29.700 0.288 0.000 0.750 73 E HN 0.493 nan 8.360 nan 0.000 0.477 74 K N -0.125 120.402 120.400 0.210 0.000 2.308 74 K HA 0.085 4.405 4.320 -0.000 0.000 0.197 74 K C 1.249 177.959 176.600 0.184 0.000 1.049 74 K CA 0.279 56.661 56.287 0.158 0.000 0.991 74 K CB 0.369 32.929 32.500 0.099 0.000 0.836 74 K HN -0.004 nan 8.250 nan 0.000 0.500 75 N N -0.828 118.004 118.700 0.221 0.000 2.282 75 N HA -0.043 4.697 4.740 -0.000 0.000 0.185 75 N C -0.139 175.561 175.510 0.317 0.000 1.099 75 N CA 0.398 53.580 53.050 0.220 0.000 0.878 75 N CB 0.603 39.190 38.487 0.166 0.000 0.993 75 N HN 0.201 nan 8.380 nan 0.000 0.481 76 W N 3.398 124.855 121.300 0.261 0.000 1.139 76 W HA 0.346 5.006 4.660 -0.000 0.000 0.302 76 W C -2.943 173.948 176.519 0.619 0.000 0.847 76 W CA -1.949 55.639 57.345 0.406 0.000 1.982 76 W CB 0.431 30.110 29.460 0.364 0.000 1.803 76 W HN -0.144 nan 8.180 nan 0.000 0.492 77 P HA 0.123 nan 4.420 nan 0.000 0.274 77 P C -0.115 177.445 177.300 0.433 0.000 1.237 77 P CA 0.235 63.616 63.100 0.468 0.000 0.793 77 P CB 1.937 33.795 31.700 0.263 0.000 0.977 78 S N 1.126 116.937 115.700 0.186 0.000 2.462 78 S HA 0.354 4.824 4.470 -0.000 0.000 0.294 78 S C 0.753 175.257 174.600 -0.160 0.000 1.144 78 S CA -0.774 57.355 58.200 -0.119 0.000 1.088 78 S CB -0.270 62.810 63.200 -0.200 0.000 1.009 78 S HN 0.334 nan 8.310 nan 0.000 0.484 79 L N 3.570 124.596 121.223 -0.328 0.000 2.693 79 L HA 0.421 4.761 4.340 -0.000 0.000 0.235 79 L C 1.185 177.990 176.870 -0.109 0.000 1.127 79 L CA -0.327 54.385 54.840 -0.214 0.000 0.914 79 L CB -0.329 41.527 42.059 -0.338 0.000 1.193 79 L HN 0.685 nan 8.230 nan 0.000 0.502 80 A N -0.253 122.469 122.820 -0.164 0.000 2.346 80 A HA 0.383 4.703 4.320 -0.000 0.000 0.252 80 A C -0.126 177.445 177.584 -0.021 0.000 1.089 80 A CA -0.206 51.821 52.037 -0.016 0.000 0.797 80 A CB 0.307 19.261 19.000 -0.076 0.000 1.047 80 A HN 0.278 nan 8.150 nan 0.000 0.494 81 c N 1.805 120.404 118.600 -0.001 0.000 2.376 81 c HA 0.692 5.262 4.570 -0.000 0.000 0.335 81 c C -1.345 172.730 174.090 -0.026 0.000 1.229 81 c CA -0.648 55.669 56.329 -0.020 0.000 1.867 81 c CB 0.511 43.010 42.510 -0.019 0.000 2.319 81 c HN 0.878 nan 8.230 nan 0.000 0.515 82 P HA 0.200 nan 4.420 nan 0.000 0.276 82 P C -0.379 176.898 177.300 -0.038 0.000 1.261 82 P CA -0.037 63.043 63.100 -0.032 0.000 0.800 82 P CB 0.529 32.212 31.700 -0.028 0.000 1.066 83 S N 0.339 116.020 115.700 -0.033 0.000 2.552 83 S HA 0.292 4.762 4.470 -0.000 0.000 0.289 83 S C 0.292 174.869 174.600 -0.038 0.000 1.304 83 S CA 0.059 58.242 58.200 -0.027 0.000 1.063 83 S CB -0.753 62.441 63.200 -0.011 0.000 0.848 83 S HN 0.664 nan 8.310 nan 0.000 0.499 84 S N 2.397 118.065 115.700 -0.052 0.000 2.685 84 S HA 0.449 4.919 4.470 -0.000 0.000 0.282 84 S C -0.193 174.348 174.600 -0.098 0.000 1.159 84 S CA -0.399 57.754 58.200 -0.078 0.000 0.833 84 S CB 1.236 64.374 63.200 -0.105 0.000 1.151 84 S HN 0.715 nan 8.310 nan 0.000 0.485 85 D N -0.846 119.475 120.400 -0.131 0.000 2.349 85 D HA 0.274 4.914 4.640 -0.000 0.000 0.224 85 D C 1.447 177.524 176.300 -0.373 0.000 1.029 85 D CA 0.801 54.715 54.000 -0.143 0.000 0.879 85 D CB -0.551 40.200 40.800 -0.081 0.000 0.906 85 D HN 1.340 nan 8.370 nan 0.000 0.528 86 G N -0.307 108.179 108.800 -0.522 0.000 2.268 86 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.240 86 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.240 86 G C 1.226 175.165 174.900 -1.602 0.000 1.010 86 G CA 0.223 44.680 45.100 -1.073 0.000 0.618 86 G HN 0.313 nan 8.290 nan 0.000 0.516 87 V N 1.876 121.184 119.914 -1.010 0.000 2.380 87 V HA -0.220 3.899 4.120 -0.000 0.000 0.251 87 V C 2.806 178.775 176.094 -0.207 0.000 1.063 87 V CA 2.999 65.031 62.300 -0.446 0.000 1.055 87 V CB -0.514 31.237 31.823 -0.120 0.000 0.657 87 V HN 0.638 nan 8.190 nan 0.000 0.455 88 R N -0.693 119.708 120.500 -0.166 0.000 2.075 88 R HA -0.189 4.151 4.340 -0.000 0.000 0.232 88 R C 2.321 178.689 176.300 0.113 0.000 1.126 88 R CA 1.833 57.930 56.100 -0.005 0.000 0.963 88 R CB -0.415 29.878 30.300 -0.012 0.000 0.858 88 R HN 0.425 nan 8.270 nan 0.000 0.435 89 F N 0.742 120.573 119.950 -0.198 0.000 2.102 89 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 89 F C 1.603 177.442 175.800 0.065 0.000 1.105 89 F CA 0.930 58.895 58.000 -0.059 0.000 1.239 89 F CB -0.598 38.292 39.000 -0.184 0.000 0.991 89 F HN 0.095 nan 8.300 nan 0.000 0.474 90 W N -0.119 121.125 121.300 -0.094 0.000 2.388 90 W HA -0.076 4.584 4.660 -0.000 0.000 0.294 90 W C 2.927 179.505 176.519 0.099 0.000 1.212 90 W CA 1.215 58.404 57.345 -0.261 0.000 1.271 90 W CB -1.921 27.251 29.460 -0.480 0.000 1.126 90 W HN 0.143 nan 8.180 nan 0.000 0.535 91 S N -0.523 115.364 115.700 0.313 0.000 2.368 91 S HA -0.256 4.214 4.470 -0.000 0.000 0.224 91 S C 1.877 176.701 174.600 0.374 0.000 1.029 91 S CA 1.920 60.323 58.200 0.339 0.000 0.988 91 S CB -0.534 62.801 63.200 0.225 0.000 0.838 91 S HN 0.319 nan 8.310 nan 0.000 0.462 92 H N 1.304 120.526 119.070 0.253 0.000 2.321 92 H HA 0.037 4.593 4.556 -0.000 0.000 0.300 92 H C 2.128 177.614 175.328 0.264 0.000 1.087 92 H CA 2.198 58.388 56.048 0.236 0.000 1.319 92 H CB -0.332 29.593 29.762 0.271 0.000 1.379 92 H HN 0.334 nan 8.280 nan 0.000 0.501 93 E N 0.117 120.439 120.200 0.203 0.000 2.077 93 E HA -0.201 4.148 4.350 -0.000 0.000 0.193 93 E C 2.283 179.020 176.600 0.228 0.000 0.989 93 E CA 0.911 57.477 56.400 0.276 0.000 0.800 93 E CB -0.766 29.220 29.700 0.477 0.000 0.746 93 E HN 0.691 nan 8.360 nan 0.000 0.452 94 W N 1.417 122.806 121.300 0.148 0.000 2.354 94 W HA -0.198 4.462 4.660 -0.000 0.000 0.315 94 W C 1.861 178.322 176.519 -0.098 0.000 1.206 94 W CA 1.011 58.349 57.345 -0.013 0.000 1.290 94 W CB -0.454 29.140 29.460 0.224 0.000 1.152 94 W HN 0.033 nan 8.180 nan 0.000 0.489 95 L N 0.996 122.084 121.223 -0.224 0.000 2.017 95 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 95 L C 2.776 179.405 176.870 -0.402 0.000 1.073 95 L CA 2.076 56.708 54.840 -0.347 0.000 0.745 95 L CB -0.885 41.146 42.059 -0.047 0.000 0.894 95 L HN -0.077 nan 8.230 nan 0.000 0.432 96 K N -1.574 118.590 120.400 -0.392 0.000 2.062 96 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 96 K C 1.972 178.190 176.600 -0.636 0.000 1.051 96 K CA 1.196 57.165 56.287 -0.529 0.000 0.941 96 K CB 0.131 32.181 32.500 -0.751 0.000 0.719 96 K HN 0.409 nan 8.250 nan 0.000 0.440 97 H N -2.258 116.625 119.070 -0.312 0.000 2.501 97 H HA 0.149 4.705 4.556 -0.000 0.000 0.281 97 H C 1.988 177.028 175.328 -0.479 0.000 0.988 97 H CA 0.776 56.666 56.048 -0.263 0.000 1.232 97 H CB -0.105 29.677 29.762 0.033 0.000 1.455 97 H HN 0.322 nan 8.280 nan 0.000 0.501 98 G N 1.340 109.693 108.800 -0.745 0.000 2.440 98 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 98 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 98 G C 1.836 175.951 174.900 -1.308 0.000 1.154 98 G CA 2.079 46.280 45.100 -1.498 0.000 0.767 98 G HN 0.512 nan 8.290 nan 0.000 0.552 99 T N -2.345 111.386 114.554 -1.371 0.000 3.025 99 T HA -0.100 4.250 4.350 -0.000 0.000 0.270 99 T C 1.901 176.335 174.700 -0.445 0.000 1.126 99 T CA 1.303 62.859 62.100 -0.906 0.000 1.105 99 T CB -0.557 67.898 68.868 -0.689 0.000 0.884 99 T HN 0.228 nan 8.240 nan 0.000 0.522 100 c N 2.041 120.397 118.600 -0.406 0.000 2.906 100 c HA 0.365 4.935 4.570 -0.000 0.000 0.274 100 c C 2.847 176.767 174.090 -0.282 0.000 1.257 100 c CA -0.023 56.139 56.329 -0.278 0.000 1.695 100 c CB -1.151 41.176 42.510 -0.305 0.000 1.958 100 c HN 0.785 nan 8.230 nan 0.000 0.619 101 S N 0.637 116.225 115.700 -0.186 0.000 2.528 101 S HA 0.329 4.799 4.470 -0.000 0.000 0.219 101 S C 1.502 176.338 174.600 0.394 0.000 0.985 101 S CA 1.018 59.259 58.200 0.070 0.000 0.914 101 S CB -0.230 63.191 63.200 0.367 0.000 0.776 101 S HN 1.197 nan 8.310 nan 0.000 0.526 102 A N -0.059 122.913 122.820 0.253 0.000 3.396 102 A HA -0.128 4.192 4.320 -0.000 0.000 0.267 102 A C 0.214 177.951 177.584 0.256 0.000 1.139 102 A CA 1.143 53.331 52.037 0.250 0.000 1.115 102 A CB -2.478 16.688 19.000 0.278 0.000 1.133 102 A HN 0.578 nan 8.150 nan 0.000 0.920 103 L N -0.412 120.996 121.223 0.308 0.000 2.334 103 L HA 0.664 5.004 4.340 -0.000 0.000 0.275 103 L C 1.258 178.341 176.870 0.355 0.000 1.036 103 L CA -0.408 54.625 54.840 0.321 0.000 0.807 103 L CB 1.543 43.840 42.059 0.398 0.000 1.231 103 L HN 0.428 nan 8.230 nan 0.000 0.438 104 G N 0.395 109.357 108.800 0.269 0.000 2.634 104 G HA2 0.126 4.086 3.960 -0.000 0.000 0.255 104 G HA3 0.126 4.086 3.960 -0.000 0.000 0.255 104 G C 0.521 175.532 174.900 0.185 0.000 1.205 104 G CA -0.299 44.940 45.100 0.231 0.000 0.884 104 G HN 0.846 nan 8.290 nan 0.000 0.549 105 E N -0.273 119.854 120.200 -0.121 0.000 2.070 105 E HA -0.213 4.137 4.350 -0.000 0.000 0.197 105 E C 2.406 179.029 176.600 0.038 0.000 1.004 105 E CA 1.202 57.327 56.400 -0.459 0.000 0.805 105 E CB 0.001 29.253 29.700 -0.748 0.000 0.744 105 E HN 0.557 nan 8.360 nan 0.000 0.451 106 R N 0.641 121.157 120.500 0.028 0.000 2.075 106 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 106 R C 2.272 178.643 176.300 0.118 0.000 1.126 106 R CA 1.231 57.378 56.100 0.079 0.000 0.963 106 R CB -0.171 30.136 30.300 0.011 0.000 0.858 106 R HN 0.150 nan 8.270 nan 0.000 0.435 107 A N -0.049 122.838 122.820 0.113 0.000 1.933 107 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 107 A C 1.954 179.609 177.584 0.119 0.000 1.175 107 A CA 1.216 53.312 52.037 0.098 0.000 0.628 107 A CB -0.786 18.282 19.000 0.113 0.000 0.814 107 A HN 0.602 nan 8.150 nan 0.000 0.444 108 Y N -0.509 119.825 120.300 0.057 0.000 2.114 108 Y HA -0.207 4.343 4.550 0.000 0.000 0.284 108 Y C 1.926 177.752 175.900 -0.123 0.000 1.143 108 Y CA 1.990 60.078 58.100 -0.020 0.000 1.135 108 Y CB -0.551 37.943 38.460 0.056 0.000 0.980 108 Y HN 0.283 nan 8.280 nan 0.000 0.499 109 F N -0.044 119.965 119.950 0.098 0.000 2.186 109 F HA -0.171 4.356 4.527 -0.000 0.000 0.299 109 F C 2.598 178.364 175.800 -0.057 0.000 1.090 109 F CA 1.515 59.516 58.000 0.000 0.000 1.307 109 F CB -0.646 38.319 39.000 -0.059 0.000 1.019 109 F HN 0.099 nan 8.300 nan 0.000 0.489 110 Q N 0.833 120.677 119.800 0.073 0.000 2.084 110 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 110 Q C 2.203 178.120 176.000 -0.138 0.000 0.978 110 Q CA 1.781 57.567 55.803 -0.029 0.000 0.844 110 Q CB -0.458 28.256 28.738 -0.039 0.000 0.898 110 Q HN 0.319 nan 8.270 nan 0.000 0.426 111 A N 0.313 123.028 122.820 -0.174 0.000 1.883 111 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 111 A C 2.301 179.705 177.584 -0.301 0.000 1.186 111 A CA 1.969 53.842 52.037 -0.272 0.000 0.624 111 A CB -1.280 17.602 19.000 -0.197 0.000 0.822 111 A HN 0.528 nan 8.150 nan 0.000 0.444 112 A N -0.223 122.426 122.820 -0.286 0.000 1.877 112 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 112 A C 2.194 179.688 177.584 -0.150 0.000 1.186 112 A CA 1.589 53.472 52.037 -0.257 0.000 0.620 112 A CB -0.691 18.204 19.000 -0.174 0.000 0.822 112 A HN 0.482 nan 8.150 nan 0.000 0.443 113 L N -0.497 120.691 121.223 -0.059 0.000 2.012 113 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 113 L C 2.195 178.995 176.870 -0.116 0.000 1.073 113 L CA 1.583 56.408 54.840 -0.025 0.000 0.748 113 L CB -0.760 41.298 42.059 -0.002 0.000 0.891 113 L HN 0.301 nan 8.230 nan 0.000 0.431 114 D N -0.133 120.112 120.400 -0.258 0.000 2.117 114 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 114 D C 2.117 178.129 176.300 -0.481 0.000 0.987 114 D CA 1.482 55.247 54.000 -0.392 0.000 0.829 114 D CB -0.268 40.190 40.800 -0.570 0.000 0.961 114 D HN 0.249 nan 8.370 nan 0.000 0.460 115 F N 0.571 120.242 119.950 -0.465 0.000 2.325 115 F HA 0.001 4.527 4.527 -0.000 0.000 0.299 115 F C 2.543 178.267 175.800 -0.127 0.000 1.090 115 F CA 0.414 58.065 58.000 -0.582 0.000 1.392 115 F CB 0.035 38.219 39.000 -1.359 0.000 1.053 115 F HN -0.153 nan 8.300 nan 0.000 0.521 116 R N 1.106 121.696 120.500 0.150 0.000 2.075 116 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 116 R C 2.003 178.440 176.300 0.228 0.000 1.126 116 R CA 1.452 57.796 56.100 0.405 0.000 0.963 116 R CB -0.095 30.394 30.300 0.314 0.000 0.858 116 R HN 0.215 nan 8.270 nan 0.000 0.435 117 K N 0.306 120.772 120.400 0.110 0.000 2.057 117 K HA -0.121 4.198 4.320 -0.000 0.000 0.206 117 K C 2.187 178.845 176.600 0.096 0.000 1.050 117 K CA 1.499 57.832 56.287 0.077 0.000 0.935 117 K CB -0.030 32.477 32.500 0.012 0.000 0.715 117 K HN 0.141 nan 8.250 nan 0.000 0.439 118 K N 0.805 121.270 120.400 0.107 0.000 2.026 118 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 118 K C 2.405 179.168 176.600 0.271 0.000 1.048 118 K CA 1.854 58.254 56.287 0.188 0.000 0.929 118 K CB -0.173 32.463 32.500 0.227 0.000 0.713 118 K HN 0.175 nan 8.250 nan 0.000 0.439 119 S N 1.090 117.000 115.700 0.350 0.000 2.419 119 S HA -0.188 4.282 4.470 -0.000 0.000 0.233 119 S C 0.866 175.484 174.600 0.030 0.000 1.016 119 S CA 0.968 59.236 58.200 0.113 0.000 0.974 119 S CB -0.484 62.775 63.200 0.098 0.000 0.786 119 S HN 0.371 nan 8.310 nan 0.000 0.492 120 N N 1.018 119.768 118.700 0.083 0.000 2.689 120 N HA -0.153 4.587 4.740 -0.000 0.000 0.263 120 N C 0.398 175.912 175.510 0.007 0.000 0.987 120 N CA 0.678 53.765 53.050 0.062 0.000 0.782 120 N CB -1.723 36.797 38.487 0.056 0.000 0.903 120 N HN 0.618 nan 8.380 nan 0.000 0.547 121 L N -0.572 120.618 121.223 -0.055 0.000 1.989 121 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 121 L C 2.254 179.094 176.870 -0.051 0.000 1.071 121 L CA 1.337 56.043 54.840 -0.223 0.000 0.749 121 L CB -0.478 41.154 42.059 -0.711 0.000 0.890 121 L HN 0.407 nan 8.230 nan 0.000 0.431 122 L N -0.091 121.274 121.223 0.236 0.000 2.013 122 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 122 L C 2.663 179.640 176.870 0.177 0.000 1.073 122 L CA 1.844 56.899 54.840 0.358 0.000 0.753 122 L CB -0.582 41.741 42.059 0.440 0.000 0.890 122 L HN 0.219 nan 8.230 nan 0.000 0.432 123 E N -0.546 119.727 120.200 0.121 0.000 2.107 123 E HA -0.143 4.206 4.350 -0.000 0.000 0.191 123 E C 2.004 178.621 176.600 0.028 0.000 0.982 123 E CA 0.833 57.278 56.400 0.074 0.000 0.809 123 E CB -0.459 29.281 29.700 0.067 0.000 0.756 123 E HN 0.575 nan 8.360 nan 0.000 0.459 124 N N 0.882 119.579 118.700 -0.006 0.000 2.166 124 N HA -0.093 4.647 4.740 -0.000 0.000 0.186 124 N C 2.059 177.531 175.510 -0.063 0.000 1.019 124 N CA 0.645 53.668 53.050 -0.045 0.000 0.856 124 N CB -0.168 38.268 38.487 -0.085 0.000 0.993 124 N HN 0.188 nan 8.380 nan 0.000 0.426 125 L N 0.946 122.125 121.223 -0.072 0.000 2.109 125 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 125 L C 2.260 179.110 176.870 -0.033 0.000 1.086 125 L CA 0.934 55.710 54.840 -0.107 0.000 0.760 125 L CB -0.178 41.782 42.059 -0.165 0.000 0.910 125 L HN 0.058 nan 8.230 nan 0.000 0.437 126 K N -0.013 120.403 120.400 0.028 0.000 2.057 126 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 126 K C 1.870 178.487 176.600 0.028 0.000 1.049 126 K CA 1.324 57.640 56.287 0.049 0.000 0.931 126 K CB -0.134 32.407 32.500 0.068 0.000 0.714 126 K HN 0.257 nan 8.250 nan 0.000 0.440 127 N N 0.767 119.475 118.700 0.013 0.000 2.205 127 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 127 N C 1.232 176.744 175.510 0.002 0.000 1.015 127 N CA 1.257 54.311 53.050 0.007 0.000 0.862 127 N CB -0.156 38.329 38.487 -0.003 0.000 0.986 127 N HN 0.167 nan 8.380 nan 0.000 0.429 128 A N 0.256 123.069 122.820 -0.012 0.000 2.337 128 A HA 0.122 4.442 4.320 -0.000 0.000 0.227 128 A C 0.225 177.818 177.584 0.015 0.000 1.259 128 A CA -0.068 51.961 52.037 -0.014 0.000 0.870 128 A CB -0.279 18.690 19.000 -0.050 0.000 0.927 128 A HN 0.289 nan 8.150 nan 0.000 0.497 129 E N -1.435 118.786 120.200 0.035 0.000 2.868 129 E HA -0.188 4.162 4.350 -0.000 0.000 0.278 129 E C -0.692 175.983 176.600 0.124 0.000 1.009 129 E CA 0.654 57.104 56.400 0.083 0.000 0.856 129 E CB -1.717 28.043 29.700 0.100 0.000 1.428 129 E HN 0.713 nan 8.360 nan 0.000 0.423 130 I N 1.798 122.374 120.570 0.011 0.000 2.330 130 I HA 0.196 4.366 4.170 -0.000 0.000 0.286 130 I C 0.606 176.719 176.117 -0.006 0.000 1.025 130 I CA -0.140 61.042 61.300 -0.196 0.000 1.197 130 I CB 1.081 38.803 38.000 -0.462 0.000 1.358 130 I HN 0.007 nan 8.210 nan 0.000 0.467 131 T N 3.276 117.913 114.554 0.139 0.000 2.916 131 T HA 0.578 4.928 4.350 -0.000 0.000 0.292 131 T C -2.852 171.858 174.700 0.017 0.000 1.055 131 T CA -2.581 59.600 62.100 0.136 0.000 1.009 131 T CB 1.990 70.919 68.868 0.100 0.000 1.118 131 T HN 0.039 nan 8.240 nan 0.000 0.497 132 P HA 0.317 nan 4.420 nan 0.000 0.265 132 P C -0.409 176.834 177.300 -0.096 0.000 1.193 132 P CA -0.079 62.710 63.100 -0.519 0.000 0.765 132 P CB 0.242 31.651 31.700 -0.485 0.000 0.823 133 R N 0.321 120.817 120.500 -0.007 0.000 2.825 133 R HA 0.388 4.727 4.340 -0.000 0.000 0.274 133 R C -1.432 174.892 176.300 0.041 0.000 1.026 133 R CA -1.022 55.084 56.100 0.010 0.000 0.867 133 R CB 0.444 30.725 30.300 -0.030 0.000 1.268 133 R HN 0.109 nan 8.270 nan 0.000 0.491 134 N N -0.296 118.413 118.700 0.015 0.000 2.483 134 N HA 0.596 5.336 4.740 -0.000 0.000 0.269 134 N C -0.231 175.298 175.510 0.031 0.000 1.209 134 N CA 1.353 54.423 53.050 0.034 0.000 0.969 134 N CB 1.253 39.753 38.487 0.022 0.000 1.173 134 N HN 0.961 nan 8.380 nan 0.000 0.475 135 G N 0.176 109.007 108.800 0.053 0.000 2.712 135 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.686 135 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.686 135 G C -0.948 174.006 174.900 0.089 0.000 1.321 135 G CA -0.833 44.300 45.100 0.054 0.000 0.813 135 G HN 0.609 nan 8.290 nan 0.000 0.599 136 E N 0.485 120.733 120.200 0.081 0.000 1.842 136 E HA 0.198 4.548 4.350 -0.000 0.000 0.278 136 E C 0.893 177.521 176.600 0.046 0.000 1.171 136 E CA -0.100 56.355 56.400 0.092 0.000 1.127 136 E CB 0.215 29.969 29.700 0.090 0.000 1.100 136 E HN 0.628 nan 8.360 nan 0.000 0.456 137 H N 1.129 120.126 119.070 -0.123 0.000 2.544 137 H HA 0.060 4.616 4.556 -0.000 0.000 0.269 137 H C -0.562 174.483 175.328 -0.472 0.000 0.970 137 H CA 0.581 56.419 56.048 -0.351 0.000 1.219 137 H CB 0.345 29.768 29.762 -0.565 0.000 1.421 137 H HN 0.301 nan 8.280 nan 0.000 0.555 138 Y N 0.224 120.532 120.300 0.015 0.000 2.429 138 Y HA 0.282 4.832 4.550 -0.000 0.000 0.342 138 Y C 0.477 176.337 175.900 -0.067 0.000 1.004 138 Y CA -1.038 57.032 58.100 -0.050 0.000 1.075 138 Y CB 1.409 39.873 38.460 0.006 0.000 1.214 138 Y HN 0.006 nan 8.280 nan 0.000 0.455 139 T N -0.073 114.526 114.554 0.076 0.000 2.913 139 T HA 0.116 4.466 4.350 -0.000 0.000 0.297 139 T C 0.873 175.571 174.700 -0.004 0.000 1.029 139 T CA -0.719 61.386 62.100 0.009 0.000 1.104 139 T CB 1.047 69.903 68.868 -0.021 0.000 0.964 139 T HN 0.689 nan 8.240 nan 0.000 0.532 140 L N 1.108 122.309 121.223 -0.037 0.000 2.083 140 L HA -0.015 4.325 4.340 -0.000 0.000 0.209 140 L C 2.486 179.299 176.870 -0.097 0.000 1.083 140 L CA 1.734 56.527 54.840 -0.078 0.000 0.752 140 L CB -0.918 41.086 42.059 -0.092 0.000 0.899 140 L HN 0.717 nan 8.230 nan 0.000 0.433 141 E N -0.008 120.146 120.200 -0.076 0.000 2.058 141 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 141 E C 2.370 178.921 176.600 -0.080 0.000 0.997 141 E CA 1.644 57.998 56.400 -0.078 0.000 0.801 141 E CB -0.486 29.179 29.700 -0.059 0.000 0.746 141 E HN 0.764 nan 8.360 nan 0.000 0.450 142 S N 0.459 116.120 115.700 -0.064 0.000 2.383 142 S HA -0.093 4.377 4.470 -0.000 0.000 0.227 142 S C 2.234 176.763 174.600 -0.118 0.000 1.026 142 S CA 0.798 58.959 58.200 -0.065 0.000 0.981 142 S CB -0.514 62.675 63.200 -0.020 0.000 0.818 142 S HN 0.166 nan 8.310 nan 0.000 0.472 143 I N 1.881 122.359 120.570 -0.154 0.000 2.202 143 I HA -0.167 4.003 4.170 -0.000 0.000 0.242 143 I C 2.674 178.658 176.117 -0.220 0.000 1.091 143 I CA 1.414 62.569 61.300 -0.243 0.000 1.368 143 I CB -0.255 37.572 38.000 -0.289 0.000 1.058 143 I HN 0.276 nan 8.210 nan 0.000 0.410 144 K N 0.731 121.021 120.400 -0.183 0.000 2.097 144 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 144 K C 2.114 178.631 176.600 -0.138 0.000 1.049 144 K CA 1.192 57.377 56.287 -0.169 0.000 0.933 144 K CB -0.118 32.289 32.500 -0.154 0.000 0.717 144 K HN 0.273 nan 8.250 nan 0.000 0.442 145 K N 0.571 120.900 120.400 -0.118 0.000 2.057 145 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 145 K C 2.300 178.839 176.600 -0.101 0.000 1.050 145 K CA 1.093 57.323 56.287 -0.094 0.000 0.935 145 K CB -0.124 32.331 32.500 -0.075 0.000 0.715 145 K HN 0.117 nan 8.250 nan 0.000 0.439 146 A N 1.676 124.424 122.820 -0.120 0.000 1.877 146 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 146 A C 2.118 179.620 177.584 -0.136 0.000 1.186 146 A CA 1.355 53.319 52.037 -0.122 0.000 0.620 146 A CB -0.594 18.319 19.000 -0.146 0.000 0.822 146 A HN 0.173 nan 8.150 nan 0.000 0.443 147 I N -0.885 119.580 120.570 -0.175 0.000 2.252 147 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 147 I C 2.553 178.579 176.117 -0.151 0.000 1.102 147 I CA 1.692 62.878 61.300 -0.191 0.000 1.385 147 I CB -0.338 37.516 38.000 -0.244 0.000 1.064 147 I HN 0.511 nan 8.210 nan 0.000 0.414 148 E N 1.087 121.212 120.200 -0.126 0.000 2.110 148 E HA -0.295 4.055 4.350 -0.000 0.000 0.193 148 E C 2.110 178.652 176.600 -0.097 0.000 0.988 148 E CA 1.308 57.648 56.400 -0.100 0.000 0.804 148 E CB 0.032 29.685 29.700 -0.079 0.000 0.745 148 E HN 0.440 nan 8.360 nan 0.000 0.458 149 E N -0.834 119.314 120.200 -0.087 0.000 2.150 149 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 149 E C 1.868 178.427 176.600 -0.067 0.000 0.985 149 E CA 1.134 57.491 56.400 -0.072 0.000 0.814 149 E CB -0.139 29.525 29.700 -0.059 0.000 0.752 149 E HN 0.338 nan 8.360 nan 0.000 0.466 150 G N -0.226 108.530 108.800 -0.075 0.000 2.494 150 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.216 150 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.216 150 G C 1.440 176.307 174.900 -0.055 0.000 1.140 150 G CA 0.508 45.573 45.100 -0.059 0.000 0.801 150 G HN 0.215 nan 8.290 nan 0.000 0.536 151 V N -0.085 119.773 119.914 -0.093 0.000 3.431 151 V HA 0.365 4.485 4.120 -0.000 0.000 0.253 151 V C 2.167 178.231 176.094 -0.050 0.000 1.184 151 V CA 1.041 63.285 62.300 -0.094 0.000 1.104 151 V CB 0.102 31.767 31.823 -0.262 0.000 0.799 151 V HN 0.664 nan 8.190 nan 0.000 0.462 152 G N 0.123 108.836 108.800 -0.145 0.000 2.176 152 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.253 152 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.253 152 G C 0.091 174.595 174.900 -0.661 0.000 0.979 152 G CA 0.254 45.159 45.100 -0.326 0.000 0.641 152 G HN 0.582 nan 8.290 nan 0.000 0.530 153 H N -0.251 118.799 119.070 -0.032 0.000 2.930 153 H HA 0.568 5.124 4.556 -0.000 0.000 0.371 153 H C 0.051 175.371 175.328 -0.015 0.000 1.169 153 H CA -0.009 56.037 56.048 -0.003 0.000 1.157 153 H CB 1.648 31.420 29.762 0.017 0.000 1.789 153 H HN 0.470 nan 8.280 nan 0.000 0.547 154 S N 3.005 118.799 115.700 0.157 0.000 2.545 154 S HA 0.374 4.844 4.470 -0.000 0.000 0.275 154 S C -2.406 172.291 174.600 0.162 0.000 1.299 154 S CA -1.031 57.232 58.200 0.105 0.000 1.048 154 S CB 1.470 64.734 63.200 0.106 0.000 0.938 154 S HN 0.401 nan 8.310 nan 0.000 0.496 155 P HA 0.306 nan 4.420 nan 0.000 0.280 155 P C -1.570 175.738 177.300 0.015 0.000 1.272 155 P CA -0.603 62.536 63.100 0.066 0.000 0.819 155 P CB 0.575 32.229 31.700 -0.076 0.000 1.122 156 Y N 1.111 121.393 120.300 -0.029 0.000 2.352 156 Y HA 0.547 5.097 4.550 0.000 0.000 0.339 156 Y C -1.024 174.831 175.900 -0.075 0.000 0.992 156 Y CA -0.989 56.983 58.100 -0.213 0.000 1.100 156 Y CB 0.737 39.118 38.460 -0.133 0.000 1.192 156 Y HN 0.075 nan 8.280 nan 0.000 0.458 157 I N 5.452 125.525 120.570 -0.828 0.000 2.377 157 I HA 0.303 4.473 4.170 -0.000 0.000 0.293 157 I C -0.420 175.275 176.117 -0.703 0.000 0.987 157 I CA -0.716 60.256 61.300 -0.546 0.000 1.185 157 I CB 1.685 39.477 38.000 -0.346 0.000 1.341 157 I HN 0.638 nan 8.210 nan 0.000 0.455 158 E N 5.570 125.620 120.200 -0.249 0.000 2.151 158 E HA 0.542 4.892 4.350 -0.000 0.000 0.275 158 E C -1.467 175.215 176.600 0.137 0.000 0.936 158 E CA -0.489 55.897 56.400 -0.025 0.000 0.777 158 E CB 1.303 31.177 29.700 0.289 0.000 1.108 158 E HN 0.682 nan 8.360 nan 0.000 0.401 159 c N 3.708 122.387 118.600 0.132 0.000 2.470 159 c HA 0.583 5.153 4.570 -0.000 0.000 0.341 159 c C 0.087 174.299 174.090 0.204 0.000 1.190 159 c CA -0.567 55.872 56.329 0.183 0.000 1.904 159 c CB 0.499 43.074 42.510 0.109 0.000 2.354 159 c HN 0.994 nan 8.230 nan 0.000 0.509 160 N N -0.891 117.903 118.700 0.157 0.000 3.229 160 N HA 0.798 5.537 4.740 -0.000 0.000 0.315 160 N C -2.023 173.507 175.510 0.033 0.000 1.520 160 N CA -0.690 52.380 53.050 0.033 0.000 0.769 160 N CB 1.388 39.743 38.487 -0.219 0.000 1.766 160 N HN 0.316 nan 8.380 nan 0.000 0.618 161 V N 1.164 121.053 119.914 -0.042 0.000 2.531 161 V HA 0.221 4.341 4.120 -0.000 0.000 0.301 161 V C -0.580 175.459 176.094 -0.091 0.000 1.034 161 V CA -0.782 61.468 62.300 -0.083 0.000 0.865 161 V CB 1.047 32.797 31.823 -0.123 0.000 0.995 161 V HN 0.915 nan 8.190 nan 0.000 0.424 162 D N 2.809 123.166 120.400 -0.073 0.000 2.314 162 D HA 0.041 4.681 4.640 -0.000 0.000 0.252 162 D C 1.163 177.425 176.300 -0.065 0.000 1.295 162 D CA 0.118 54.086 54.000 -0.054 0.000 0.995 162 D CB 0.350 41.140 40.800 -0.017 0.000 1.125 162 D HN 0.392 nan 8.370 nan 0.000 0.537 163 T N -0.871 113.654 114.554 -0.049 0.000 2.915 163 T HA -0.119 4.231 4.350 -0.000 0.000 0.269 163 T C 1.333 176.007 174.700 -0.044 0.000 1.071 163 T CA 1.184 63.256 62.100 -0.047 0.000 1.132 163 T CB -0.205 68.642 68.868 -0.036 0.000 0.878 163 T HN 0.430 nan 8.240 nan 0.000 0.479 164 Q N 0.029 119.804 119.800 -0.041 0.000 2.320 164 Q HA 0.356 4.696 4.340 -0.000 0.000 0.201 164 Q C 1.543 177.507 176.000 -0.060 0.000 0.910 164 Q CA 0.194 55.973 55.803 -0.039 0.000 0.946 164 Q CB 0.494 29.218 28.738 -0.024 0.000 1.062 164 Q HN 0.546 nan 8.270 nan 0.000 0.503 165 G N 1.027 109.771 108.800 -0.092 0.000 2.176 165 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.253 165 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.253 165 G C -0.067 174.678 174.900 -0.259 0.000 0.979 165 G CA -0.356 44.654 45.100 -0.151 0.000 0.641 165 G HN 0.306 nan 8.290 nan 0.000 0.530 166 N N 1.254 119.850 118.700 -0.174 0.000 2.513 166 N HA 0.219 4.959 4.740 -0.000 0.000 0.268 166 N C -0.221 175.156 175.510 -0.222 0.000 1.180 166 N CA 0.084 53.041 53.050 -0.154 0.000 0.948 166 N CB 0.282 38.753 38.487 -0.026 0.000 1.083 166 N HN 0.339 nan 8.380 nan 0.000 0.455 167 H N 1.350 120.442 119.070 0.038 0.000 2.580 167 H HA 0.153 4.709 4.556 -0.000 0.000 0.322 167 H C 0.222 175.589 175.328 0.065 0.000 1.082 167 H CA -0.059 56.014 56.048 0.041 0.000 1.383 167 H CB 1.189 30.969 29.762 0.029 0.000 1.450 167 H HN 0.521 nan 8.280 nan 0.000 0.505 168 Q N 1.957 121.860 119.800 0.172 0.000 2.421 168 Q HA 0.372 4.712 4.340 -0.000 0.000 0.280 168 Q C -0.564 175.548 176.000 0.186 0.000 1.085 168 Q CA -1.078 54.829 55.803 0.175 0.000 0.807 168 Q CB 2.436 31.281 28.738 0.179 0.000 1.405 168 Q HN 0.422 nan 8.270 nan 0.000 0.419 169 I N 2.743 123.407 120.570 0.155 0.000 2.598 169 I HA -0.055 4.115 4.170 -0.000 0.000 0.284 169 I C -0.862 175.440 176.117 0.308 0.000 1.140 169 I CA 0.601 61.977 61.300 0.126 0.000 1.420 169 I CB 0.365 38.332 38.000 -0.056 0.000 1.387 169 I HN 0.933 nan 8.210 nan 0.000 0.553 170 Y N 8.340 128.744 120.300 0.172 0.000 2.678 170 Y HA 0.317 4.867 4.550 -0.000 0.000 0.274 170 Y C 0.181 176.245 175.900 0.273 0.000 1.114 170 Y CA 0.389 58.636 58.100 0.245 0.000 1.274 170 Y CB 0.337 38.920 38.460 0.206 0.000 1.438 170 Y HN 0.603 nan 8.280 nan 0.000 0.493 171 Q N 0.460 120.251 119.800 -0.016 0.000 2.423 171 Q HA 0.639 4.979 4.340 -0.000 0.000 0.278 171 Q C -1.735 174.261 176.000 -0.007 0.000 1.097 171 Q CA -1.162 54.560 55.803 -0.135 0.000 0.809 171 Q CB 3.384 31.953 28.738 -0.283 0.000 1.391 171 Q HN -0.054 nan 8.270 nan 0.000 0.428 172 V N 2.037 121.873 119.914 -0.130 0.000 2.487 172 V HA 0.395 4.515 4.120 -0.000 0.000 0.298 172 V C -1.480 174.503 176.094 -0.185 0.000 1.028 172 V CA -0.744 61.485 62.300 -0.119 0.000 0.860 172 V CB 0.980 32.635 31.823 -0.281 0.000 0.991 172 V HN 0.613 nan 8.190 nan 0.000 0.427 173 Y N 5.099 125.342 120.300 -0.095 0.000 2.341 173 Y HA 0.759 5.309 4.550 -0.000 0.000 0.337 173 Y C 0.028 175.979 175.900 0.086 0.000 1.014 173 Y CA -0.731 57.350 58.100 -0.032 0.000 1.111 173 Y CB 1.559 40.054 38.460 0.058 0.000 1.194 173 Y HN 0.426 nan 8.280 nan 0.000 0.462 174 L N 2.136 123.502 121.223 0.239 0.000 2.350 174 L HA 0.662 5.002 4.340 -0.000 0.000 0.260 174 L C -1.109 175.993 176.870 0.385 0.000 1.015 174 L CA -0.801 54.190 54.840 0.252 0.000 0.821 174 L CB 2.375 44.479 42.059 0.075 0.000 1.370 174 L HN 0.586 nan 8.230 nan 0.000 0.416 175 c N 1.176 119.965 118.600 0.315 0.000 2.411 175 c HA 0.763 5.333 4.570 -0.000 0.000 0.330 175 c C -0.024 174.176 174.090 0.183 0.000 1.224 175 c CA -0.629 55.870 56.329 0.283 0.000 1.770 175 c CB 1.563 44.118 42.510 0.075 0.000 2.297 175 c HN 0.404 nan 8.230 nan 0.000 0.507 176 V N 3.500 123.491 119.914 0.128 0.000 2.680 176 V HA 0.362 4.482 4.120 -0.000 0.000 0.309 176 V C -0.062 176.115 176.094 0.138 0.000 1.052 176 V CA -0.500 61.721 62.300 -0.131 0.000 0.908 176 V CB 1.940 33.357 31.823 -0.677 0.000 1.001 176 V HN 0.984 nan 8.190 nan 0.000 0.431 177 D N 3.901 124.336 120.400 0.059 0.000 2.362 177 D HA -0.032 4.608 4.640 -0.000 0.000 0.238 177 D C 1.010 177.468 176.300 0.265 0.000 1.212 177 D CA -0.265 53.814 54.000 0.131 0.000 0.902 177 D CB 1.130 41.963 40.800 0.055 0.000 1.180 177 D HN 0.719 nan 8.370 nan 0.000 0.445 178 K N -0.615 119.849 120.400 0.107 0.000 2.360 178 K HA -0.154 4.166 4.320 -0.000 0.000 0.201 178 K C 1.481 178.156 176.600 0.125 0.000 1.046 178 K CA 1.589 57.834 56.287 -0.070 0.000 0.945 178 K CB -0.503 31.681 32.500 -0.528 0.000 0.750 178 K HN 0.515 nan 8.250 nan 0.000 0.464 179 T N -2.767 111.874 114.554 0.145 0.000 3.144 179 T HA 0.400 4.750 4.350 -0.000 0.000 0.249 179 T C 0.882 175.718 174.700 0.226 0.000 1.089 179 T CA 0.038 62.234 62.100 0.160 0.000 0.989 179 T CB -0.003 68.910 68.868 0.075 0.000 0.992 179 T HN 0.420 nan 8.240 nan 0.000 0.540 180 A N 0.180 123.186 122.820 0.311 0.000 2.822 180 A HA -0.199 4.121 4.320 -0.000 0.000 0.287 180 A C 1.332 179.048 177.584 0.221 0.000 1.479 180 A CA 1.322 53.461 52.037 0.169 0.000 0.779 180 A CB -2.629 16.414 19.000 0.072 0.000 1.022 180 A HN 0.595 nan 8.150 nan 0.000 0.532 181 T N -1.394 113.261 114.554 0.168 0.000 3.004 181 T HA 0.261 4.611 4.350 -0.000 0.000 0.243 181 T C 0.525 175.321 174.700 0.160 0.000 1.020 181 T CA 1.323 63.497 62.100 0.123 0.000 1.145 181 T CB 0.021 68.925 68.868 0.060 0.000 0.876 181 T HN 0.727 nan 8.240 nan 0.000 0.449 182 D N -1.170 119.288 120.400 0.097 0.000 2.579 182 D HA 0.501 5.141 4.640 -0.000 0.000 0.257 182 D C -1.240 174.969 176.300 -0.152 0.000 1.176 182 D CA -0.688 53.336 54.000 0.040 0.000 0.914 182 D CB 1.496 42.337 40.800 0.070 0.000 1.431 182 D HN 0.065 nan 8.370 nan 0.000 0.454 183 F N 0.868 120.812 119.950 -0.010 0.000 2.418 183 F HA 0.430 4.957 4.527 0.000 0.000 0.341 183 F C 0.686 176.182 175.800 -0.506 0.000 1.120 183 F CA -0.229 57.635 58.000 -0.227 0.000 1.232 183 F CB 0.498 39.460 39.000 -0.063 0.000 1.175 183 F HN 0.157 nan 8.300 nan 0.000 0.569 184 I N -2.176 118.150 120.570 -0.407 0.000 3.264 184 I HA 0.521 4.691 4.170 -0.000 0.000 0.315 184 I C -1.291 174.548 176.117 -0.463 0.000 1.154 184 I CA -1.302 59.683 61.300 -0.525 0.000 0.962 184 I CB 1.768 39.656 38.000 -0.188 0.000 1.265 184 I HN 0.207 nan 8.210 nan 0.000 0.463 185 D N 1.903 122.206 120.400 -0.162 0.000 2.350 185 D HA 0.206 4.846 4.640 -0.000 0.000 0.249 185 D C -0.550 175.629 176.300 -0.202 0.000 1.119 185 D CA -0.048 53.945 54.000 -0.011 0.000 0.886 185 D CB 1.401 42.242 40.800 0.068 0.000 1.195 185 D HN 0.501 nan 8.370 nan 0.000 0.437 186 c N 3.715 122.150 118.600 -0.274 0.000 2.648 186 c HA 0.057 4.627 4.570 -0.000 0.000 0.419 186 c C -0.607 173.071 174.090 -0.687 0.000 1.352 186 c CA -0.935 55.041 56.329 -0.588 0.000 1.816 186 c CB -0.043 42.000 42.510 -0.779 0.000 2.598 186 c HN 0.574 nan 8.230 nan 0.000 0.598 187 P HA 0.091 nan 4.420 nan 0.000 0.219 187 P C 0.271 177.331 177.300 -0.399 0.000 1.150 187 P CA 1.063 63.856 63.100 -0.512 0.000 0.814 187 P CB 0.325 31.707 31.700 -0.530 0.000 0.787 188 I N -3.162 117.124 120.570 -0.474 0.000 3.006 188 I HA 0.426 4.596 4.170 -0.000 0.000 0.306 188 I C -1.486 174.499 176.117 -0.219 0.000 1.250 188 I CA -1.293 59.891 61.300 -0.193 0.000 0.996 188 I CB 1.879 39.923 38.000 0.074 0.000 1.261 188 I HN -0.368 nan 8.210 nan 0.000 0.442 189 F N 3.896 123.944 119.950 0.164 0.000 2.593 189 F HA 0.672 5.199 4.527 0.000 0.000 0.320 189 F C -2.254 173.478 175.800 -0.113 0.000 1.060 189 F CA -2.092 55.897 58.000 -0.019 0.000 0.940 189 F CB 1.131 40.030 39.000 -0.169 0.000 1.268 189 F HN 0.187 nan 8.300 nan 0.000 0.475 190 P HA 0.136 nan 4.420 nan 0.000 0.271 190 P C -0.358 176.910 177.300 -0.054 0.000 1.233 190 P CA 0.115 63.005 63.100 -0.350 0.000 0.789 190 P CB 0.382 31.633 31.700 -0.748 0.000 0.951 191 H N -0.676 118.326 119.070 -0.114 0.000 2.512 191 H HA 0.194 4.750 4.556 -0.000 0.000 0.276 191 H C 0.953 176.313 175.328 0.054 0.000 1.126 191 H CA -0.390 55.655 56.048 -0.006 0.000 1.060 191 H CB 0.236 30.022 29.762 0.040 0.000 1.646 191 H HN 0.484 nan 8.280 nan 0.000 0.571 192 G N 1.970 110.883 108.800 0.188 0.000 3.084 192 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.254 192 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.254 192 G C 0.501 175.510 174.900 0.182 0.000 0.834 192 G CA -0.453 44.761 45.100 0.189 0.000 1.999 192 G HN 0.427 nan 8.290 nan 0.000 0.611 193 R N 0.345 120.931 120.500 0.143 0.000 4.326 193 R HA -0.001 4.339 4.340 -0.000 0.000 0.141 193 R C 0.337 176.682 176.300 0.074 0.000 0.356 193 R CA 1.050 57.204 56.100 0.091 0.000 0.851 193 R CB -0.706 29.632 30.300 0.064 0.000 1.039 193 R HN 0.462 nan 8.270 nan 0.000 0.246 194 G N 1.918 110.748 108.800 0.050 0.000 2.646 194 G HA2 0.480 4.440 3.960 -0.000 0.000 0.291 194 G HA3 0.480 4.440 3.960 -0.000 0.000 0.291 194 G C -1.247 173.620 174.900 -0.055 0.000 1.445 194 G CA -0.107 45.001 45.100 0.012 0.000 0.814 194 G HN 0.792 nan 8.290 nan 0.000 0.495 195 c N -0.570 117.990 118.600 -0.068 0.000 1.623 195 c HA 0.204 4.774 4.570 -0.000 0.000 0.238 195 c C 1.329 175.344 174.090 -0.125 0.000 0.556 195 c CA -0.592 55.681 56.329 -0.093 0.000 2.809 195 c CB -1.294 41.146 42.510 -0.117 0.000 2.108 195 c HN 1.736 nan 8.230 nan 0.000 0.553 196 G N 2.513 111.211 108.800 -0.171 0.000 2.611 196 G HA2 0.495 4.455 3.960 -0.000 0.000 0.273 196 G HA3 0.495 4.455 3.960 -0.000 0.000 0.273 196 G C 1.052 175.895 174.900 -0.096 0.000 1.305 196 G CA 0.297 45.297 45.100 -0.167 0.000 1.010 196 G HN 1.666 nan 8.290 nan 0.000 0.509 197 S N -1.299 114.356 115.700 -0.075 0.000 2.436 197 S HA 0.107 4.577 4.470 -0.000 0.000 0.228 197 S C 0.760 175.339 174.600 -0.036 0.000 1.014 197 S CA 0.691 58.858 58.200 -0.055 0.000 0.950 197 S CB 0.111 63.282 63.200 -0.049 0.000 0.784 197 S HN 0.278 nan 8.310 nan 0.000 0.504 198 K N 1.784 122.172 120.400 -0.020 0.000 2.376 198 K HA 0.617 4.937 4.320 -0.000 0.000 0.257 198 K C -0.414 176.217 176.600 0.052 0.000 0.939 198 K CA -0.524 55.768 56.287 0.008 0.000 0.809 198 K CB 1.881 34.381 32.500 -0.001 0.000 1.121 198 K HN 0.533 nan 8.250 nan 0.000 0.425 199 I N -2.192 118.430 120.570 0.086 0.000 3.174 199 I HA 0.501 4.671 4.170 -0.000 0.000 0.313 199 I C -0.355 175.877 176.117 0.191 0.000 1.155 199 I CA -1.064 60.313 61.300 0.130 0.000 0.977 199 I CB 2.333 40.391 38.000 0.097 0.000 1.248 199 I HN 0.415 nan 8.210 nan 0.000 0.453 200 E N 1.699 122.018 120.200 0.197 0.000 2.242 200 E HA 0.341 4.691 4.350 -0.000 0.000 0.275 200 E C -1.860 174.919 176.600 0.299 0.000 1.002 200 E CA -0.648 55.898 56.400 0.244 0.000 0.841 200 E CB 1.711 31.515 29.700 0.173 0.000 1.109 200 E HN 0.561 nan 8.360 nan 0.000 0.394 201 F N 6.696 126.722 119.950 0.127 0.000 2.550 201 F HA 0.392 4.919 4.527 -0.000 0.000 0.348 201 F C -2.526 173.304 175.800 0.050 0.000 1.219 201 F CA -3.018 54.934 58.000 -0.079 0.000 1.203 201 F CB 0.785 39.678 39.000 -0.178 0.000 1.436 201 F HN 0.247 nan 8.300 nan 0.000 0.541 202 P HA 0.239 nan 4.420 nan 0.000 0.271 202 P C -2.946 174.455 177.300 0.168 0.000 1.216 202 P CA -1.128 62.082 63.100 0.182 0.000 0.776 202 P CB 1.089 32.907 31.700 0.197 0.000 0.881 203 P HA 0.258 nan 4.420 nan 0.000 0.279 203 P C -1.561 175.729 177.300 -0.017 0.000 1.276 203 P CA -1.049 62.055 63.100 0.006 0.000 0.801 203 P CB 0.734 32.447 31.700 0.023 0.000 1.127 204 F N 0.000 119.929 119.950 -0.036 0.000 2.286 204 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 204 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 204 F CB 0.000 38.954 39.000 -0.076 0.000 1.145 204 F HN 0.000 nan 8.300 nan 0.000 0.574