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 3ldb_1_C DATA FIRST_RESID 1 DATA SEQUENCE QIQLQESGPG LVTPSQSLTL TcSVTGDSIT SYHWSWIRQF PGKKLEWMGY DATA SEQUENCE IYNSGGTDYN PSLKSRVSIT REISRNQLFL QLNSVTTEDT ATYYcARRDY DATA SEQUENCE GTYYFDYWGQ GTMVTVSSAT TTAPSVYPLA PXXXXXXXXX NTVTLGcLVK DATA SEQUENCE GYFPEPVTVS WNSGALTSGV HTFPSVLHSG LYSLSSSVTV PSSTWPSQTV DATA SEQUENCE TcNVAHPASS TKVDKKIVP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.923 176.000 -0.129 0.000 1.003 1 Q CA 0.000 55.744 55.803 -0.098 0.000 1.022 1 Q CB 0.000 28.702 28.738 -0.060 0.000 1.108 2 I N 1.824 122.260 120.570 -0.224 0.000 2.696 2 I HA 0.144 4.313 4.170 -0.000 0.000 0.284 2 I C -0.681 175.343 176.117 -0.154 0.000 1.129 2 I CA 0.427 61.592 61.300 -0.224 0.000 1.410 2 I CB 0.553 38.326 38.000 -0.378 0.000 1.399 2 I HN 0.570 nan 8.210 nan 0.000 0.579 3 Q N 6.597 126.340 119.800 -0.095 0.000 2.263 3 Q HA 0.389 4.729 4.340 -0.000 0.000 0.262 3 Q C -1.784 174.187 176.000 -0.047 0.000 0.984 3 Q CA -0.788 54.985 55.803 -0.051 0.000 0.813 3 Q CB 2.456 31.169 28.738 -0.042 0.000 1.299 3 Q HN 0.452 nan 8.270 nan 0.000 0.428 4 L N 2.349 123.564 121.223 -0.013 0.000 2.307 4 L HA 0.439 4.779 4.340 -0.000 0.000 0.284 4 L C -0.365 176.489 176.870 -0.028 0.000 1.023 4 L CA -0.028 54.786 54.840 -0.043 0.000 0.810 4 L CB 1.657 43.714 42.059 -0.003 0.000 1.231 4 L HN 0.466 nan 8.230 nan 0.000 0.423 5 Q N 2.370 122.135 119.800 -0.058 0.000 2.337 5 Q HA 0.358 4.698 4.340 -0.000 0.000 0.260 5 Q C -1.092 174.908 176.000 -0.001 0.000 0.982 5 Q CA -0.730 55.063 55.803 -0.017 0.000 0.734 5 Q CB 2.158 30.887 28.738 -0.014 0.000 1.272 5 Q HN 0.491 nan 8.270 nan 0.000 0.461 6 E N 1.285 121.509 120.200 0.040 0.000 2.383 6 E HA 0.360 4.710 4.350 -0.000 0.000 0.264 6 E C -0.532 176.125 176.600 0.095 0.000 1.050 6 E CA 0.065 56.542 56.400 0.130 0.000 0.896 6 E CB 0.950 30.765 29.700 0.193 0.000 0.982 6 E HN 0.525 nan 8.360 nan 0.000 0.424 7 S N 0.207 115.975 115.700 0.112 0.000 2.537 7 S HA 0.890 5.359 4.470 -0.000 0.000 0.271 7 S C -0.303 174.318 174.600 0.036 0.000 1.148 7 S CA -0.506 57.725 58.200 0.053 0.000 0.868 7 S CB 1.873 65.099 63.200 0.042 0.000 1.115 7 S HN 0.858 nan 8.310 nan 0.000 0.461 8 G N 1.071 109.865 108.800 -0.009 0.000 2.347 8 G HA2 0.479 4.439 3.960 -0.000 0.000 0.303 8 G HA3 0.479 4.439 3.960 -0.000 0.000 0.303 8 G C -3.410 171.449 174.900 -0.069 0.000 1.481 8 G CA -0.691 44.381 45.100 -0.047 0.000 0.914 8 G HN 0.760 nan 8.290 nan 0.000 0.638 9 P HA 0.172 nan 4.420 nan 0.000 0.260 9 P C 1.006 178.255 177.300 -0.085 0.000 1.185 9 P CA 0.782 63.837 63.100 -0.075 0.000 0.763 9 P CB 0.871 32.526 31.700 -0.076 0.000 0.776 10 G N 2.489 111.244 108.800 -0.075 0.000 3.026 10 G HA2 0.219 4.179 3.960 -0.000 0.000 0.208 10 G HA3 0.219 4.179 3.960 -0.000 0.000 0.208 10 G C -0.035 174.826 174.900 -0.066 0.000 1.169 10 G CA 0.149 45.203 45.100 -0.078 0.000 0.788 10 G HN 0.491 nan 8.290 nan 0.000 0.533 11 L N 0.392 121.590 121.223 -0.042 0.000 2.493 11 L HA 0.685 5.025 4.340 -0.000 0.000 0.265 11 L C -1.344 175.528 176.870 0.003 0.000 0.954 11 L CA -1.063 53.777 54.840 0.000 0.000 0.844 11 L CB 2.417 44.505 42.059 0.047 0.000 1.302 11 L HN -0.154 nan 8.230 nan 0.000 0.405 12 V N 2.270 122.194 119.914 0.017 0.000 2.686 12 V HA 0.613 4.733 4.120 -0.000 0.000 0.306 12 V C -0.150 175.962 176.094 0.029 0.000 1.065 12 V CA -0.425 61.876 62.300 0.002 0.000 0.894 12 V CB 2.336 34.138 31.823 -0.036 0.000 1.004 12 V HN 0.849 nan 8.190 nan 0.000 0.424 13 T N 2.647 117.214 114.554 0.022 0.000 2.856 13 T HA 0.524 4.874 4.350 -0.000 0.000 0.292 13 T C -2.589 172.119 174.700 0.013 0.000 0.980 13 T CA -2.019 60.098 62.100 0.027 0.000 1.091 13 T CB 1.191 70.071 68.868 0.020 0.000 0.936 13 T HN 0.419 nan 8.240 nan 0.000 0.503 14 P HA -0.053 nan 4.420 nan 0.000 0.265 14 P C 0.903 178.203 177.300 -0.001 0.000 1.167 14 P CA 1.498 64.605 63.100 0.011 0.000 0.760 14 P CB 0.239 31.948 31.700 0.014 0.000 0.783 15 S N -0.415 115.281 115.700 -0.005 0.000 3.146 15 S HA -0.229 4.241 4.470 -0.000 0.000 0.285 15 S C 0.290 174.877 174.600 -0.021 0.000 1.293 15 S CA 0.927 59.120 58.200 -0.013 0.000 1.137 15 S CB -1.825 61.369 63.200 -0.011 0.000 1.357 15 S HN 0.521 nan 8.310 nan 0.000 0.678 16 Q N 1.815 121.601 119.800 -0.023 0.000 2.205 16 Q HA 0.666 5.006 4.340 -0.000 0.000 0.249 16 Q C 0.383 176.353 176.000 -0.050 0.000 0.948 16 Q CA 0.247 56.029 55.803 -0.035 0.000 0.895 16 Q CB 1.802 30.521 28.738 -0.031 0.000 1.249 16 Q HN 0.738 nan 8.270 nan 0.000 0.458 17 S N 0.542 116.203 115.700 -0.064 0.000 2.584 17 S HA 0.502 4.972 4.470 -0.000 0.000 0.273 17 S C -0.152 174.381 174.600 -0.112 0.000 1.311 17 S CA -0.804 57.343 58.200 -0.088 0.000 1.034 17 S CB 0.717 63.861 63.200 -0.093 0.000 0.939 17 S HN 0.471 nan 8.310 nan 0.000 0.513 18 L N 2.076 123.209 121.223 -0.149 0.000 2.309 18 L HA 0.733 5.073 4.340 -0.000 0.000 0.282 18 L C -0.559 176.162 176.870 -0.248 0.000 1.036 18 L CA 0.316 55.033 54.840 -0.205 0.000 0.806 18 L CB 1.688 43.591 42.059 -0.260 0.000 1.220 18 L HN 0.905 nan 8.230 nan 0.000 0.429 19 T N 5.851 120.256 114.554 -0.248 0.000 2.916 19 T HA 0.668 5.018 4.350 -0.000 0.000 0.298 19 T C -0.753 173.794 174.700 -0.256 0.000 1.031 19 T CA -0.434 61.517 62.100 -0.249 0.000 0.993 19 T CB 1.232 69.992 68.868 -0.180 0.000 1.045 19 T HN 0.525 nan 8.240 nan 0.000 0.454 20 L N 1.460 122.498 121.223 -0.308 0.000 2.350 20 L HA 0.797 5.137 4.340 -0.000 0.000 0.260 20 L C -0.310 176.552 176.870 -0.014 0.000 1.015 20 L CA -0.937 53.754 54.840 -0.248 0.000 0.821 20 L CB 2.777 44.515 42.059 -0.535 0.000 1.370 20 L HN 0.564 nan 8.230 nan 0.000 0.416 21 T N -0.060 114.609 114.554 0.192 0.000 2.900 21 T HA 0.345 4.695 4.350 -0.000 0.000 0.295 21 T C -1.479 173.402 174.700 0.301 0.000 1.044 21 T CA -0.367 61.913 62.100 0.300 0.000 0.995 21 T CB 1.928 70.973 68.868 0.296 0.000 1.072 21 T HN 0.609 nan 8.240 nan 0.000 0.473 22 c N 3.144 121.822 118.600 0.130 0.000 2.344 22 c HA 0.663 5.233 4.570 -0.000 0.000 0.326 22 c C -0.072 173.881 174.090 -0.227 0.000 1.201 22 c CA -0.481 55.805 56.329 -0.073 0.000 1.410 22 c CB -0.779 41.532 42.510 -0.332 0.000 2.070 22 c HN 0.870 nan 8.230 nan 0.000 0.445 23 S N 4.711 120.314 115.700 -0.162 0.000 2.410 23 S HA 0.433 4.903 4.470 -0.000 0.000 0.304 23 S C -0.172 174.305 174.600 -0.205 0.000 1.095 23 S CA -0.458 57.634 58.200 -0.180 0.000 1.089 23 S CB 0.893 64.037 63.200 -0.093 0.000 0.968 23 S HN 0.669 nan 8.310 nan 0.000 0.480 24 V N 4.045 123.786 119.914 -0.289 0.000 2.439 24 V HA 0.624 4.744 4.120 -0.000 0.000 0.282 24 V C 0.584 176.575 176.094 -0.171 0.000 1.039 24 V CA -0.642 61.489 62.300 -0.282 0.000 0.913 24 V CB 1.181 32.701 31.823 -0.504 0.000 0.983 24 V HN 0.947 nan 8.190 nan 0.000 0.460 25 T N 0.695 115.179 114.554 -0.117 0.000 2.900 25 T HA 0.751 5.101 4.350 -0.000 0.000 0.295 25 T C 0.655 175.314 174.700 -0.068 0.000 1.044 25 T CA 0.221 62.274 62.100 -0.078 0.000 0.995 25 T CB 1.890 70.721 68.868 -0.061 0.000 1.072 25 T HN 1.553 nan 8.240 nan 0.000 0.473 26 G N 2.001 110.770 108.800 -0.051 0.000 2.399 26 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.216 26 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.216 26 G C -0.344 174.537 174.900 -0.033 0.000 1.096 26 G CA 0.168 45.237 45.100 -0.051 0.000 0.650 26 G HN 0.883 nan 8.290 nan 0.000 0.512 27 D N 0.078 120.464 120.400 -0.025 0.000 2.490 27 D HA 0.589 5.229 4.640 -0.000 0.000 0.232 27 D C -0.491 175.885 176.300 0.127 0.000 1.053 27 D CA 0.113 54.138 54.000 0.041 0.000 0.914 27 D CB 1.795 42.518 40.800 -0.129 0.000 1.431 27 D HN 0.175 nan 8.370 nan 0.000 0.483 28 S N 0.561 116.401 115.700 0.234 0.000 2.505 28 S HA 0.146 4.616 4.470 -0.000 0.000 0.276 28 S C 1.746 176.568 174.600 0.371 0.000 1.274 28 S CA -0.629 57.697 58.200 0.210 0.000 1.053 28 S CB 0.025 63.316 63.200 0.151 0.000 0.919 28 S HN 0.435 nan 8.310 nan 0.000 0.490 29 I N 3.174 123.883 120.570 0.231 0.000 3.001 29 I HA 0.035 4.205 4.170 -0.000 0.000 0.268 29 I C 1.521 177.915 176.117 0.462 0.000 1.267 29 I CA 1.092 62.615 61.300 0.371 0.000 1.472 29 I CB -0.811 37.067 38.000 -0.204 0.000 1.089 29 I HN 0.666 nan 8.210 nan 0.000 0.468 30 T N -3.220 111.478 114.554 0.241 0.000 3.244 30 T HA 0.304 4.654 4.350 -0.000 0.000 0.254 30 T C 0.914 175.633 174.700 0.032 0.000 1.024 30 T CA -0.011 62.175 62.100 0.144 0.000 0.920 30 T CB -0.016 68.892 68.868 0.067 0.000 1.042 30 T HN 0.300 nan 8.240 nan 0.000 0.572 31 S N -0.181 115.546 115.700 0.046 0.000 2.733 31 S HA 0.407 4.877 4.470 -0.000 0.000 0.247 31 S C -1.004 173.150 174.600 -0.743 0.000 1.043 31 S CA -0.549 57.441 58.200 -0.350 0.000 1.066 31 S CB 0.313 63.303 63.200 -0.350 0.000 1.045 31 S HN 0.618 nan 8.310 nan 0.000 0.586 32 Y N 0.091 120.255 120.300 -0.226 0.000 2.625 32 Y HA 0.480 5.030 4.550 -0.000 0.000 0.338 32 Y C -0.063 175.415 175.900 -0.702 0.000 1.123 32 Y CA -1.479 56.283 58.100 -0.563 0.000 1.046 32 Y CB 0.750 38.772 38.460 -0.730 0.000 1.299 32 Y HN 0.063 nan 8.280 nan 0.000 0.464 33 H N -0.895 117.943 119.070 -0.388 0.000 2.488 33 H HA 0.503 5.059 4.556 -0.000 0.000 0.347 33 H C -1.386 173.528 175.328 -0.690 0.000 1.174 33 H CA -0.683 55.139 56.048 -0.376 0.000 1.307 33 H CB 1.192 30.731 29.762 -0.371 0.000 1.517 33 H HN 0.558 nan 8.280 nan 0.000 0.554 34 W N -0.169 121.211 121.300 0.133 0.000 3.031 34 W HA 0.564 5.223 4.660 -0.001 0.000 0.337 34 W C -0.582 176.033 176.519 0.161 0.000 1.187 34 W CA -0.734 56.654 57.345 0.071 0.000 1.166 34 W CB 2.009 31.444 29.460 -0.041 0.000 1.437 34 W HN 0.454 nan 8.180 nan 0.000 0.551 35 S N 0.519 116.353 115.700 0.223 0.000 2.541 35 S HA 0.617 5.087 4.470 -0.000 0.000 0.271 35 S C -2.160 172.278 174.600 -0.270 0.000 1.133 35 S CA -0.656 57.603 58.200 0.099 0.000 0.876 35 S CB 0.605 63.955 63.200 0.250 0.000 1.105 35 S HN 0.423 nan 8.310 nan 0.000 0.470 36 W N 3.526 124.736 121.300 -0.150 0.000 2.469 36 W HA 0.745 5.405 4.660 -0.000 0.000 0.320 36 W C -0.403 175.962 176.519 -0.257 0.000 1.086 36 W CA -0.472 56.785 57.345 -0.147 0.000 1.211 36 W CB 1.243 30.664 29.460 -0.065 0.000 1.298 36 W HN 0.466 nan 8.180 nan 0.000 0.525 37 I N 4.067 124.658 120.570 0.034 0.000 2.656 37 I HA 0.450 4.620 4.170 -0.000 0.000 0.292 37 I C -0.342 175.799 176.117 0.039 0.000 1.144 37 I CA -1.392 59.890 61.300 -0.030 0.000 1.038 37 I CB 2.046 39.977 38.000 -0.114 0.000 1.244 37 I HN 0.392 nan 8.210 nan 0.000 0.420 38 R N 4.459 124.842 120.500 -0.196 0.000 2.778 38 R HA 0.654 4.994 4.340 -0.000 0.000 0.277 38 R C -1.113 174.924 176.300 -0.438 0.000 0.977 38 R CA -0.877 54.929 56.100 -0.489 0.000 0.950 38 R CB 2.183 31.802 30.300 -1.136 0.000 1.165 38 R HN 0.640 nan 8.270 nan 0.000 0.474 39 Q N 2.705 122.292 119.800 -0.356 0.000 2.341 39 Q HA 0.305 4.645 4.340 -0.000 0.000 0.268 39 Q C -1.543 174.292 176.000 -0.274 0.000 1.013 39 Q CA -0.722 54.957 55.803 -0.207 0.000 0.798 39 Q CB 0.984 29.799 28.738 0.128 0.000 1.253 39 Q HN 0.536 nan 8.270 nan 0.000 0.457 40 F N 3.606 123.558 119.950 0.004 0.000 2.370 40 F HA 0.476 5.003 4.527 0.001 0.000 0.319 40 F C -1.671 174.140 175.800 0.018 0.000 1.129 40 F CA -2.154 55.846 58.000 -0.001 0.000 1.109 40 F CB -0.024 38.980 39.000 0.006 0.000 1.262 40 F HN 0.514 nan 8.300 nan 0.000 0.534 41 P HA 0.275 nan 4.420 nan 0.000 0.271 41 P C 0.402 177.779 177.300 0.128 0.000 1.233 41 P CA 1.088 64.275 63.100 0.145 0.000 0.789 41 P CB 0.489 32.261 31.700 0.120 0.000 0.951 42 G N 0.271 109.124 108.800 0.089 0.000 2.742 42 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.255 42 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.255 42 G C -0.736 174.212 174.900 0.081 0.000 1.322 42 G CA 0.027 45.173 45.100 0.076 0.000 0.967 42 G HN 0.629 nan 8.290 nan 0.000 0.556 43 K N 0.790 121.247 120.400 0.095 0.000 2.323 43 K HA 0.262 4.581 4.320 -0.000 0.000 0.360 43 K C -1.119 175.537 176.600 0.094 0.000 1.549 43 K CA -0.256 56.078 56.287 0.079 0.000 1.091 43 K CB 0.538 33.066 32.500 0.047 0.000 1.414 43 K HN 0.723 nan 8.250 nan 0.000 0.485 44 K N 2.155 122.633 120.400 0.130 0.000 2.512 44 K HA 0.613 4.933 4.320 -0.000 0.000 0.263 44 K C -0.764 175.903 176.600 0.111 0.000 0.966 44 K CA -0.948 55.435 56.287 0.159 0.000 0.851 44 K CB 2.417 35.086 32.500 0.282 0.000 1.395 44 K HN 0.231 nan 8.250 nan 0.000 0.440 45 L N 0.997 122.286 121.223 0.109 0.000 2.388 45 L HA 0.484 4.824 4.340 -0.000 0.000 0.264 45 L C -0.776 176.151 176.870 0.096 0.000 0.998 45 L CA -0.678 54.197 54.840 0.058 0.000 0.817 45 L CB 2.348 44.467 42.059 0.100 0.000 1.338 45 L HN 0.678 nan 8.230 nan 0.000 0.414 46 E N 1.848 122.061 120.200 0.022 0.000 2.302 46 E HA 0.129 4.479 4.350 -0.000 0.000 0.263 46 E C -1.662 175.006 176.600 0.113 0.000 0.897 46 E CA -0.689 55.773 56.400 0.104 0.000 0.809 46 E CB 1.482 31.247 29.700 0.108 0.000 1.270 46 E HN 0.500 nan 8.360 nan 0.000 0.410 47 W N 6.595 127.918 121.300 0.038 0.000 2.251 47 W HA 0.100 4.760 4.660 -0.001 0.000 0.327 47 W C 0.327 176.854 176.519 0.012 0.000 1.361 47 W CA 0.262 57.607 57.345 -0.001 0.000 1.234 47 W CB 0.812 30.288 29.460 0.028 0.000 1.212 47 W HN 0.706 nan 8.180 nan 0.000 0.557 48 M N 4.236 123.352 119.600 -0.808 0.000 2.615 48 M HA 0.319 4.799 4.480 -0.000 0.000 0.262 48 M C 0.735 176.389 176.300 -1.076 0.000 1.198 48 M CA 1.157 56.039 55.300 -0.697 0.000 1.165 48 M CB 0.270 32.712 32.600 -0.264 0.000 1.310 48 M HN 0.600 nan 8.290 nan 0.000 0.494 49 G N -1.210 106.630 108.800 -1.602 0.000 2.340 49 G HA2 0.321 4.281 3.960 -0.000 0.000 0.298 49 G HA3 0.321 4.281 3.960 -0.000 0.000 0.298 49 G C -2.266 172.528 174.900 -0.176 0.000 1.498 49 G CA -0.802 43.760 45.100 -0.897 0.000 0.847 49 G HN -0.003 nan 8.290 nan 0.000 0.594 50 Y N -0.869 119.568 120.300 0.229 0.000 2.621 50 Y HA 0.836 5.386 4.550 0.000 0.000 0.334 50 Y C 0.314 176.205 175.900 -0.015 0.000 1.074 50 Y CA -1.331 56.840 58.100 0.118 0.000 1.149 50 Y CB 2.383 40.737 38.460 -0.177 0.000 1.302 50 Y HN 0.578 nan 8.280 nan 0.000 0.501 51 I N 1.963 122.630 120.570 0.162 0.000 2.563 51 I HA 0.314 4.484 4.170 -0.000 0.000 0.281 51 I C -1.580 174.628 176.117 0.151 0.000 1.110 51 I CA -0.385 61.022 61.300 0.177 0.000 1.073 51 I CB 0.306 38.472 38.000 0.276 0.000 1.215 51 I HN 0.491 nan 8.210 nan 0.000 0.460 52 Y N 4.596 125.027 120.300 0.218 0.000 2.279 52 Y HA 0.021 4.571 4.550 -0.000 0.000 0.350 52 Y C 1.809 177.928 175.900 0.365 0.000 1.288 52 Y CA 0.845 59.106 58.100 0.269 0.000 1.547 52 Y CB 0.330 38.809 38.460 0.030 0.000 1.381 52 Y HN 0.674 nan 8.280 nan 0.000 0.630 53 N N -1.051 118.010 118.700 0.602 0.000 2.364 53 N HA -0.194 4.546 4.740 -0.000 0.000 0.183 53 N C 1.537 177.188 175.510 0.236 0.000 1.022 53 N CA 0.947 54.177 53.050 0.300 0.000 0.883 53 N CB -0.262 38.271 38.487 0.077 0.000 0.965 53 N HN 0.551 nan 8.380 nan 0.000 0.438 54 S N -0.943 114.919 115.700 0.269 0.000 2.423 54 S HA 0.145 4.615 4.470 -0.000 0.000 0.231 54 S C 1.771 176.469 174.600 0.163 0.000 1.014 54 S CA 0.836 59.138 58.200 0.170 0.000 0.965 54 S CB -0.471 62.808 63.200 0.132 0.000 0.785 54 S HN 0.693 nan 8.310 nan 0.000 0.495 55 G N 0.151 109.082 108.800 0.219 0.000 2.278 55 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.210 55 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.210 55 G C 0.468 175.488 174.900 0.200 0.000 1.000 55 G CA -0.093 45.120 45.100 0.188 0.000 0.635 55 G HN 1.085 nan 8.290 nan 0.000 0.495 56 G N 0.284 109.214 108.800 0.216 0.000 2.594 56 G HA2 0.632 4.592 3.960 -0.000 0.000 0.243 56 G HA3 0.632 4.592 3.960 -0.000 0.000 0.243 56 G C 0.342 175.425 174.900 0.304 0.000 1.229 56 G CA 1.424 46.647 45.100 0.206 0.000 0.843 56 G HN 1.511 nan 8.290 nan 0.000 0.578 57 T N -2.079 112.585 114.554 0.184 0.000 2.838 57 T HA 0.635 4.985 4.350 -0.000 0.000 0.292 57 T C -1.680 172.999 174.700 -0.035 0.000 1.113 57 T CA -0.882 61.262 62.100 0.074 0.000 1.008 57 T CB 2.632 71.415 68.868 -0.142 0.000 1.259 57 T HN 0.493 nan 8.240 nan 0.000 0.520 58 D N -0.467 119.851 120.400 -0.137 0.000 2.977 58 D HA 0.508 5.148 4.640 -0.000 0.000 0.220 58 D C -1.741 174.495 176.300 -0.106 0.000 1.267 58 D CA -0.339 53.641 54.000 -0.034 0.000 0.884 58 D CB 1.313 42.333 40.800 0.366 0.000 1.667 58 D HN 0.528 nan 8.370 nan 0.000 0.536 59 Y N 0.685 121.121 120.300 0.226 0.000 2.631 59 Y HA 0.438 4.988 4.550 -0.000 0.000 0.328 59 Y C 0.988 176.950 175.900 0.103 0.000 1.118 59 Y CA -1.164 56.956 58.100 0.034 0.000 1.206 59 Y CB 0.652 39.109 38.460 -0.004 0.000 1.337 59 Y HN 0.265 nan 8.280 nan 0.000 0.515 60 N N 2.112 120.870 118.700 0.096 0.000 2.420 60 N HA 0.125 4.865 4.740 -0.000 0.000 0.262 60 N C -2.114 173.513 175.510 0.194 0.000 1.144 60 N CA -1.641 51.536 53.050 0.211 0.000 0.952 60 N CB 1.188 39.712 38.487 0.063 0.000 1.081 60 N HN 0.282 nan 8.380 nan 0.000 0.480 61 P HA -0.238 nan 4.420 nan 0.000 0.219 61 P C 1.100 178.471 177.300 0.118 0.000 1.151 61 P CA 1.522 64.718 63.100 0.160 0.000 0.850 61 P CB 0.223 32.014 31.700 0.152 0.000 0.784 62 S N 0.668 116.437 115.700 0.114 0.000 2.455 62 S HA -0.131 4.339 4.470 -0.000 0.000 0.199 62 S C 0.980 175.615 174.600 0.059 0.000 1.169 62 S CA 0.684 58.934 58.200 0.084 0.000 1.503 62 S CB -1.869 61.385 63.200 0.091 0.000 0.960 62 S HN 0.098 nan 8.310 nan 0.000 0.385 63 L N 0.981 122.231 121.223 0.046 0.000 2.546 63 L HA 0.459 4.799 4.340 -0.000 0.000 0.272 63 L C 0.832 177.689 176.870 -0.022 0.000 1.327 63 L CA 0.290 55.136 54.840 0.010 0.000 1.199 63 L CB -0.787 41.277 42.059 0.009 0.000 1.401 63 L HN 0.495 nan 8.230 nan 0.000 0.440 64 K N 0.171 120.570 120.400 -0.003 0.000 2.402 64 K HA 0.167 4.486 4.320 -0.000 0.000 0.203 64 K C 1.162 177.735 176.600 -0.045 0.000 1.077 64 K CA 0.466 56.747 56.287 -0.009 0.000 1.051 64 K CB 0.547 33.109 32.500 0.104 0.000 0.907 64 K HN 0.645 nan 8.250 nan 0.000 0.554 65 S N 0.743 116.421 115.700 -0.037 0.000 2.441 65 S HA 0.032 4.502 4.470 -0.000 0.000 0.224 65 S C 1.259 175.814 174.600 -0.074 0.000 1.043 65 S CA 0.195 58.374 58.200 -0.036 0.000 0.948 65 S CB 0.062 63.255 63.200 -0.012 0.000 0.810 65 S HN 0.285 nan 8.310 nan 0.000 0.504 66 R N 1.182 121.629 120.500 -0.087 0.000 2.334 66 R HA 0.319 4.659 4.340 -0.000 0.000 0.220 66 R C -0.605 175.595 176.300 -0.167 0.000 0.917 66 R CA 0.073 56.112 56.100 -0.102 0.000 1.073 66 R CB 0.023 30.281 30.300 -0.070 0.000 1.056 66 R HN 0.148 nan 8.270 nan 0.000 0.506 67 V N 0.665 120.423 119.914 -0.260 0.000 2.656 67 V HA 0.549 4.669 4.120 -0.000 0.000 0.307 67 V C -0.475 175.219 176.094 -0.667 0.000 1.051 67 V CA -0.890 61.159 62.300 -0.417 0.000 0.893 67 V CB 1.960 33.505 31.823 -0.464 0.000 0.999 67 V HN 0.297 nan 8.190 nan 0.000 0.426 68 S N 4.490 119.901 115.700 -0.481 0.000 2.543 68 S HA 0.778 5.248 4.470 -0.000 0.000 0.271 68 S C -1.280 173.287 174.600 -0.054 0.000 1.148 68 S CA -0.673 57.345 58.200 -0.303 0.000 0.914 68 S CB 1.565 64.709 63.200 -0.094 0.000 1.096 68 S HN 0.516 nan 8.310 nan 0.000 0.471 69 I N 3.108 123.826 120.570 0.247 0.000 2.433 69 I HA 0.607 4.777 4.170 -0.000 0.000 0.292 69 I C 0.004 176.289 176.117 0.279 0.000 1.001 69 I CA -0.361 61.104 61.300 0.276 0.000 1.119 69 I CB 2.345 40.602 38.000 0.427 0.000 1.289 69 I HN 0.988 nan 8.210 nan 0.000 0.438 70 T N 3.288 118.000 114.554 0.262 0.000 2.838 70 T HA 0.734 5.084 4.350 -0.000 0.000 0.292 70 T C -0.739 174.127 174.700 0.276 0.000 1.113 70 T CA -1.060 61.197 62.100 0.261 0.000 1.008 70 T CB 2.447 71.457 68.868 0.237 0.000 1.259 70 T HN 0.707 nan 8.240 nan 0.000 0.520 71 R N -0.003 120.639 120.500 0.238 0.000 2.739 71 R HA 0.678 5.018 4.340 -0.000 0.000 0.271 71 R C -1.997 174.418 176.300 0.193 0.000 1.010 71 R CA -0.741 55.428 56.100 0.115 0.000 0.897 71 R CB 1.852 32.161 30.300 0.015 0.000 1.236 71 R HN 0.651 nan 8.270 nan 0.000 0.466 72 E N 2.985 123.267 120.200 0.138 0.000 2.346 72 E HA 0.178 4.528 4.350 -0.000 0.000 0.239 72 E C 0.906 177.532 176.600 0.043 0.000 0.943 72 E CA -0.638 55.861 56.400 0.165 0.000 0.751 72 E CB 0.505 30.381 29.700 0.294 0.000 1.241 72 E HN 0.679 nan 8.360 nan 0.000 0.423 73 I N 1.355 121.945 120.570 0.034 0.000 2.530 73 I HA -0.193 3.977 4.170 -0.000 0.000 0.257 73 I C 1.451 177.571 176.117 0.005 0.000 1.179 73 I CA 1.794 63.098 61.300 0.007 0.000 1.440 73 I CB -0.071 37.946 38.000 0.027 0.000 1.087 73 I HN 0.365 nan 8.210 nan 0.000 0.440 74 S N 1.507 117.220 115.700 0.021 0.000 2.406 74 S HA -0.051 4.419 4.470 -0.000 0.000 0.228 74 S C 2.063 176.668 174.600 0.007 0.000 1.020 74 S CA 0.517 58.727 58.200 0.016 0.000 0.965 74 S CB -0.437 62.778 63.200 0.024 0.000 0.798 74 S HN 0.606 nan 8.310 nan 0.000 0.488 75 R N 0.825 121.332 120.500 0.011 0.000 2.312 75 R HA 0.259 4.599 4.340 -0.000 0.000 0.205 75 R C -0.000 176.268 176.300 -0.053 0.000 0.904 75 R CA 0.368 56.467 56.100 -0.001 0.000 1.052 75 R CB -0.357 29.968 30.300 0.042 0.000 1.014 75 R HN 0.497 nan 8.270 nan 0.000 0.503 76 N N 2.224 120.879 118.700 -0.076 0.000 2.726 76 N HA -0.173 4.566 4.740 -0.000 0.000 0.253 76 N C -1.448 173.909 175.510 -0.255 0.000 1.059 76 N CA 0.754 53.718 53.050 -0.144 0.000 0.701 76 N CB -0.557 37.862 38.487 -0.113 0.000 0.899 76 N HN 0.399 nan 8.380 nan 0.000 0.548 77 Q N -0.259 119.348 119.800 -0.322 0.000 2.456 77 Q HA 0.657 4.997 4.340 -0.000 0.000 0.284 77 Q C -0.953 174.622 176.000 -0.709 0.000 1.061 77 Q CA -1.197 54.293 55.803 -0.522 0.000 0.799 77 Q CB 1.606 30.024 28.738 -0.534 0.000 1.445 77 Q HN 0.025 nan 8.270 nan 0.000 0.411 78 L N 1.222 122.018 121.223 -0.711 0.000 2.330 78 L HA 0.644 4.984 4.340 -0.000 0.000 0.271 78 L C -0.872 175.713 176.870 -0.475 0.000 1.013 78 L CA -0.470 54.095 54.840 -0.458 0.000 0.816 78 L CB 0.786 42.723 42.059 -0.204 0.000 1.287 78 L HN 0.643 nan 8.230 nan 0.000 0.435 79 F N 2.127 122.211 119.950 0.224 0.000 2.565 79 F HA 0.609 5.136 4.527 -0.000 0.000 0.313 79 F C -0.217 175.528 175.800 -0.092 0.000 1.091 79 F CA -0.815 57.233 58.000 0.079 0.000 0.915 79 F CB 2.035 41.029 39.000 -0.009 0.000 1.208 79 F HN 0.170 nan 8.300 nan 0.000 0.453 80 L N 2.738 123.766 121.223 -0.326 0.000 2.346 80 L HA 0.602 4.942 4.340 -0.000 0.000 0.276 80 L C -1.049 175.573 176.870 -0.412 0.000 1.006 80 L CA -0.171 54.270 54.840 -0.664 0.000 0.817 80 L CB 1.762 42.855 42.059 -1.611 0.000 1.272 80 L HN 0.706 nan 8.230 nan 0.000 0.421 81 Q N 4.193 123.814 119.800 -0.299 0.000 2.304 81 Q HA 0.492 4.832 4.340 -0.000 0.000 0.270 81 Q C -2.008 173.850 176.000 -0.236 0.000 1.035 81 Q CA -0.791 54.867 55.803 -0.241 0.000 0.781 81 Q CB 2.117 30.756 28.738 -0.165 0.000 1.261 81 Q HN 0.704 nan 8.270 nan 0.000 0.444 82 L N 5.120 126.211 121.223 -0.221 0.000 2.401 82 L HA 0.454 4.794 4.340 -0.000 0.000 0.263 82 L C -1.065 175.728 176.870 -0.127 0.000 1.004 82 L CA -0.319 54.418 54.840 -0.171 0.000 0.881 82 L CB 0.973 42.938 42.059 -0.157 0.000 1.219 82 L HN 0.567 nan 8.230 nan 0.000 0.441 83 N N 1.916 120.550 118.700 -0.110 0.000 2.354 83 N HA 0.174 4.914 4.740 -0.000 0.000 0.246 83 N C 0.318 175.793 175.510 -0.058 0.000 1.285 83 N CA 0.231 53.232 53.050 -0.082 0.000 0.925 83 N CB 0.694 39.136 38.487 -0.074 0.000 1.174 83 N HN 0.569 nan 8.380 nan 0.000 0.478 84 S N -1.304 114.369 115.700 -0.045 0.000 3.550 84 S HA -0.124 4.346 4.470 -0.000 0.000 0.372 84 S C 0.390 174.978 174.600 -0.021 0.000 0.966 84 S CA 0.031 58.213 58.200 -0.029 0.000 1.229 84 S CB -1.546 61.639 63.200 -0.024 0.000 0.917 84 S HN 0.393 nan 8.310 nan 0.000 0.496 85 V N 1.262 121.162 119.914 -0.024 0.000 3.178 85 V HA 0.463 4.582 4.120 -0.000 0.000 0.306 85 V C 1.187 177.286 176.094 0.008 0.000 1.107 85 V CA 0.915 63.211 62.300 -0.007 0.000 1.195 85 V CB 1.334 33.146 31.823 -0.018 0.000 0.993 85 V HN 0.885 nan 8.190 nan 0.000 0.493 86 T N -0.885 113.685 114.554 0.026 0.000 2.618 86 T HA 0.217 4.567 4.350 -0.000 0.000 0.293 86 T C 0.757 175.485 174.700 0.047 0.000 1.093 86 T CA 0.222 62.339 62.100 0.028 0.000 1.061 86 T CB 1.286 70.165 68.868 0.019 0.000 1.498 86 T HN 0.444 nan 8.240 nan 0.000 0.494 87 T N 1.159 115.737 114.554 0.041 0.000 2.857 87 T HA -0.009 4.341 4.350 -0.000 0.000 0.266 87 T C 1.733 176.465 174.700 0.055 0.000 1.048 87 T CA 1.295 63.427 62.100 0.053 0.000 1.139 87 T CB -0.387 68.505 68.868 0.040 0.000 0.874 87 T HN 0.644 nan 8.240 nan 0.000 0.455 88 E N 2.238 122.452 120.200 0.023 0.000 2.114 88 E HA -0.176 4.174 4.350 -0.000 0.000 0.199 88 E C 1.521 178.180 176.600 0.099 0.000 1.008 88 E CA 1.090 57.479 56.400 -0.018 0.000 0.810 88 E CB -0.501 29.172 29.700 -0.044 0.000 0.739 88 E HN 0.569 nan 8.360 nan 0.000 0.456 89 D N 1.070 121.563 120.400 0.156 0.000 2.392 89 D HA -0.042 4.598 4.640 -0.000 0.000 0.228 89 D C -0.026 176.461 176.300 0.310 0.000 1.003 89 D CA 0.485 54.646 54.000 0.268 0.000 0.917 89 D CB -0.225 40.686 40.800 0.186 0.000 0.890 89 D HN 0.023 nan 8.370 nan 0.000 0.532 90 T N 1.425 116.124 114.554 0.242 0.000 2.743 90 T HA 0.471 4.821 4.350 -0.000 0.000 0.290 90 T C 0.229 175.088 174.700 0.264 0.000 0.908 90 T CA -0.216 62.016 62.100 0.220 0.000 1.092 90 T CB 0.961 69.921 68.868 0.153 0.000 0.882 90 T HN 0.128 nan 8.240 nan 0.000 0.531 91 A N 3.249 126.208 122.820 0.231 0.000 2.536 91 A HA 0.729 5.049 4.320 -0.000 0.000 0.293 91 A C -0.389 177.196 177.584 0.000 0.000 1.119 91 A CA -0.967 51.098 52.037 0.047 0.000 0.654 91 A CB 0.941 19.794 19.000 -0.245 0.000 1.291 91 A HN 0.477 nan 8.150 nan 0.000 0.439 92 T N 1.351 115.811 114.554 -0.157 0.000 2.767 92 T HA 0.551 4.901 4.350 -0.000 0.000 0.288 92 T C -1.316 173.173 174.700 -0.352 0.000 0.963 92 T CA 0.549 62.538 62.100 -0.185 0.000 1.019 92 T CB -0.148 68.559 68.868 -0.268 0.000 0.923 92 T HN 0.308 nan 8.240 nan 0.000 0.468 93 Y N 2.604 122.759 120.300 -0.240 0.000 2.326 93 Y HA 0.470 5.020 4.550 -0.000 0.000 0.337 93 Y C -0.148 175.700 175.900 -0.086 0.000 1.023 93 Y CA -0.914 57.141 58.100 -0.075 0.000 1.143 93 Y CB 0.626 39.119 38.460 0.054 0.000 1.183 93 Y HN 0.571 nan 8.280 nan 0.000 0.485 94 Y N 1.063 121.512 120.300 0.248 0.000 2.567 94 Y HA 0.578 5.127 4.550 -0.001 0.000 0.333 94 Y C -0.225 175.605 175.900 -0.116 0.000 1.106 94 Y CA -1.172 57.010 58.100 0.136 0.000 1.157 94 Y CB 1.696 40.296 38.460 0.233 0.000 1.277 94 Y HN 0.595 nan 8.280 nan 0.000 0.490 95 c N 2.318 120.817 118.600 -0.168 0.000 2.431 95 c HA 0.948 5.518 4.570 -0.000 0.000 0.321 95 c C -0.679 173.166 174.090 -0.409 0.000 1.202 95 c CA -0.292 55.633 56.329 -0.672 0.000 1.398 95 c CB -0.953 40.973 42.510 -0.974 0.000 2.047 95 c HN 0.892 nan 8.230 nan 0.000 0.465 96 A N 5.755 128.262 122.820 -0.523 0.000 2.454 96 A HA 0.890 5.209 4.320 -0.000 0.000 0.302 96 A C -0.900 176.597 177.584 -0.145 0.000 1.079 96 A CA -0.680 51.046 52.037 -0.518 0.000 0.731 96 A CB 1.219 19.395 19.000 -1.374 0.000 1.299 96 A HN 0.965 nan 8.150 nan 0.000 0.413 97 R N 0.650 121.104 120.500 -0.076 0.000 2.474 97 R HA 0.574 4.914 4.340 -0.000 0.000 0.295 97 R C -0.464 175.745 176.300 -0.151 0.000 0.980 97 R CA -0.545 55.386 56.100 -0.283 0.000 0.934 97 R CB 0.983 31.035 30.300 -0.413 0.000 1.101 97 R HN 0.790 nan 8.270 nan 0.000 0.469 98 R N 3.168 123.505 120.500 -0.271 0.000 2.409 98 R HA 0.124 4.464 4.340 -0.000 0.000 0.313 98 R C -1.198 174.919 176.300 -0.305 0.000 0.953 98 R CA -0.665 55.309 56.100 -0.209 0.000 0.849 98 R CB 1.092 31.319 30.300 -0.122 0.000 1.171 98 R HN 0.587 nan 8.270 nan 0.000 0.458 99 D N 2.809 123.042 120.400 -0.279 0.000 2.414 99 D HA -0.082 4.558 4.640 -0.000 0.000 0.242 99 D C -0.736 175.411 176.300 -0.254 0.000 1.129 99 D CA 0.167 54.087 54.000 -0.135 0.000 0.885 99 D CB 0.431 41.187 40.800 -0.073 0.000 1.198 99 D HN 0.379 nan 8.370 nan 0.000 0.437 100 Y N 2.430 122.460 120.300 -0.450 0.000 2.810 100 Y HA 0.194 4.743 4.550 -0.000 0.000 0.332 100 Y C 1.587 177.324 175.900 -0.272 0.000 1.243 100 Y CA 1.503 59.305 58.100 -0.497 0.000 1.537 100 Y CB 0.268 38.418 38.460 -0.516 0.000 1.265 100 Y HN 0.632 nan 8.280 nan 0.000 0.572 101 G N 3.293 111.693 108.800 -0.667 0.000 2.155 101 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.257 101 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.257 101 G C 0.115 174.802 174.900 -0.355 0.000 0.983 101 G CA 0.606 45.397 45.100 -0.515 0.000 0.676 101 G HN 1.252 nan 8.290 nan 0.000 0.528 102 T N -3.290 110.976 114.554 -0.480 0.000 2.907 102 T HA 0.693 5.043 4.350 -0.000 0.000 0.290 102 T C -0.145 174.113 174.700 -0.736 0.000 1.066 102 T CA -0.801 61.041 62.100 -0.430 0.000 1.012 102 T CB 1.867 70.382 68.868 -0.587 0.000 1.184 102 T HN 0.446 nan 8.240 nan 0.000 0.522 103 Y N 0.981 121.141 120.300 -0.235 0.000 2.634 103 Y HA 0.452 5.001 4.550 -0.000 0.000 0.292 103 Y C -0.702 175.115 175.900 -0.138 0.000 0.996 103 Y CA -1.009 56.985 58.100 -0.178 0.000 1.165 103 Y CB 0.108 38.525 38.460 -0.072 0.000 1.194 103 Y HN 0.759 nan 8.280 nan 0.000 0.585 104 Y N -3.981 116.182 120.300 -0.227 0.000 2.656 104 Y HA 0.660 5.210 4.550 -0.000 0.000 0.334 104 Y C -1.650 174.042 175.900 -0.346 0.000 1.179 104 Y CA -2.969 54.938 58.100 -0.321 0.000 1.050 104 Y CB 0.580 38.975 38.460 -0.108 0.000 1.308 104 Y HN -0.132 nan 8.280 nan 0.000 0.456 105 F N 2.499 122.566 119.950 0.194 0.000 2.375 105 F HA 0.279 4.806 4.527 -0.000 0.000 0.362 105 F C 0.691 176.606 175.800 0.192 0.000 1.129 105 F CA -1.127 56.900 58.000 0.046 0.000 1.154 105 F CB 0.805 39.735 39.000 -0.116 0.000 1.205 105 F HN 0.670 nan 8.300 nan 0.000 0.513 106 D N 0.890 121.408 120.400 0.196 0.000 2.305 106 D HA -0.065 4.574 4.640 -0.000 0.000 0.206 106 D C -0.373 175.731 176.300 -0.327 0.000 0.974 106 D CA 0.775 54.777 54.000 0.002 0.000 0.871 106 D CB -0.196 40.560 40.800 -0.073 0.000 0.947 106 D HN 0.325 nan 8.370 nan 0.000 0.516 107 Y N -1.011 119.414 120.300 0.208 0.000 2.386 107 Y HA 0.436 4.986 4.550 -0.000 0.000 0.334 107 Y C -1.020 174.999 175.900 0.198 0.000 1.002 107 Y CA -1.283 56.948 58.100 0.219 0.000 1.068 107 Y CB 1.287 39.795 38.460 0.081 0.000 1.203 107 Y HN -0.218 nan 8.280 nan 0.000 0.443 108 W N 1.312 122.687 121.300 0.124 0.000 2.639 108 W HA 0.739 5.399 4.660 -0.000 0.000 0.347 108 W C 0.525 177.092 176.519 0.079 0.000 1.067 108 W CA -1.157 56.213 57.345 0.043 0.000 1.218 108 W CB 1.227 30.639 29.460 -0.081 0.000 1.393 108 W HN 0.674 nan 8.180 nan 0.000 0.557 109 G N 0.460 109.448 108.800 0.314 0.000 2.535 109 G HA2 0.130 4.090 3.960 -0.000 0.000 0.282 109 G HA3 0.130 4.090 3.960 -0.000 0.000 0.282 109 G C 0.406 175.502 174.900 0.328 0.000 1.350 109 G CA -0.277 44.961 45.100 0.230 0.000 1.039 109 G HN 0.425 nan 8.290 nan 0.000 0.509 110 Q N -0.499 119.440 119.800 0.232 0.000 2.245 110 Q HA 0.170 4.510 4.340 -0.000 0.000 0.201 110 Q C 1.283 177.445 176.000 0.271 0.000 0.955 110 Q CA 0.991 56.933 55.803 0.232 0.000 0.870 110 Q CB 0.016 28.825 28.738 0.118 0.000 0.945 110 Q HN 1.160 nan 8.270 nan 0.000 0.461 111 G N 0.867 109.747 108.800 0.133 0.000 2.895 111 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.686 111 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.686 111 G C -0.667 174.128 174.900 -0.175 0.000 1.108 111 G CA 0.038 44.950 45.100 -0.313 0.000 0.761 111 G HN 0.129 nan 8.290 nan 0.000 0.611 112 T N 2.875 117.358 114.554 -0.118 0.000 2.841 112 T HA 0.674 5.024 4.350 -0.000 0.000 0.283 112 T C 0.753 175.441 174.700 -0.021 0.000 1.000 112 T CA -0.490 61.589 62.100 -0.036 0.000 0.977 112 T CB 0.894 69.776 68.868 0.023 0.000 0.979 112 T HN 0.642 nan 8.240 nan 0.000 0.446 113 M N 3.832 123.412 119.600 -0.033 0.000 2.250 113 M HA 0.489 4.969 4.480 -0.000 0.000 0.344 113 M C -1.077 175.227 176.300 0.006 0.000 1.150 113 M CA -0.407 54.887 55.300 -0.010 0.000 1.147 113 M CB 1.254 33.827 32.600 -0.044 0.000 1.498 113 M HN 0.356 nan 8.290 nan 0.000 0.461 114 V N 2.712 122.661 119.914 0.058 0.000 2.532 114 V HA 0.253 4.373 4.120 -0.000 0.000 0.294 114 V C -0.628 175.494 176.094 0.046 0.000 1.036 114 V CA -0.737 61.572 62.300 0.016 0.000 0.876 114 V CB 1.946 33.737 31.823 -0.053 0.000 1.012 114 V HN 0.840 nan 8.190 nan 0.000 0.432 115 T N 4.460 119.013 114.554 -0.003 0.000 2.733 115 T HA 0.437 4.787 4.350 -0.000 0.000 0.294 115 T C -0.051 174.683 174.700 0.056 0.000 0.956 115 T CA -0.288 61.823 62.100 0.018 0.000 0.987 115 T CB 1.379 70.199 68.868 -0.080 0.000 0.920 115 T HN 0.316 nan 8.240 nan 0.000 0.470 116 V N 3.944 123.911 119.914 0.089 0.000 2.334 116 V HA 0.605 4.724 4.120 -0.000 0.000 0.267 116 V C 0.327 176.494 176.094 0.123 0.000 1.040 116 V CA -0.175 62.177 62.300 0.087 0.000 0.866 116 V CB 0.711 32.578 31.823 0.074 0.000 1.019 116 V HN 0.936 nan 8.190 nan 0.000 0.468 117 S N 3.138 118.929 115.700 0.152 0.000 2.671 117 S HA 0.502 4.972 4.470 -0.000 0.000 0.277 117 S C 0.770 175.442 174.600 0.120 0.000 1.165 117 S CA -0.006 58.302 58.200 0.181 0.000 0.822 117 S CB 2.360 65.796 63.200 0.393 0.000 1.150 117 S HN 0.503 nan 8.310 nan 0.000 0.479 118 S N 0.973 116.711 115.700 0.063 0.000 2.475 118 S HA 0.400 4.870 4.470 -0.000 0.000 0.224 118 S C 1.034 175.625 174.600 -0.014 0.000 1.042 118 S CA 0.322 58.533 58.200 0.019 0.000 0.935 118 S CB -0.353 62.843 63.200 -0.007 0.000 0.801 118 S HN 1.060 nan 8.310 nan 0.000 0.509 119 A N 2.074 124.840 122.820 -0.089 0.000 2.609 119 A HA 0.254 4.574 4.320 -0.000 0.000 0.235 119 A C 0.391 177.898 177.584 -0.128 0.000 1.092 119 A CA 0.475 52.350 52.037 -0.269 0.000 0.780 119 A CB -0.155 18.341 19.000 -0.839 0.000 1.031 119 A HN 0.285 nan 8.150 nan 0.000 0.515 120 T N 1.264 115.729 114.554 -0.149 0.000 2.795 120 T HA 0.435 4.785 4.350 -0.000 0.000 0.282 120 T C 0.523 175.279 174.700 0.092 0.000 0.980 120 T CA 0.327 62.425 62.100 -0.004 0.000 1.012 120 T CB 1.063 69.924 68.868 -0.013 0.000 0.936 120 T HN 0.929 nan 8.240 nan 0.000 0.457 121 T N 3.177 117.858 114.554 0.212 0.000 2.891 121 T HA 0.110 4.460 4.350 -0.000 0.000 0.296 121 T C -0.215 174.635 174.700 0.249 0.000 1.025 121 T CA 0.351 62.642 62.100 0.317 0.000 1.149 121 T CB -0.173 68.826 68.868 0.219 0.000 1.007 121 T HN 0.597 nan 8.240 nan 0.000 0.528 122 T N 4.767 119.518 114.554 0.329 0.000 2.879 122 T HA 0.661 5.011 4.350 -0.000 0.000 0.290 122 T C -0.038 174.783 174.700 0.202 0.000 0.993 122 T CA -0.456 61.772 62.100 0.214 0.000 0.975 122 T CB 1.429 70.389 68.868 0.153 0.000 0.981 122 T HN 0.949 nan 8.240 nan 0.000 0.439 123 A N 5.158 128.056 122.820 0.130 0.000 2.386 123 A HA 0.674 4.994 4.320 -0.000 0.000 0.248 123 A C -2.216 175.353 177.584 -0.025 0.000 1.082 123 A CA -1.127 50.948 52.037 0.063 0.000 0.789 123 A CB -0.130 18.910 19.000 0.066 0.000 1.025 123 A HN 0.547 nan 8.150 nan 0.000 0.490 124 P HA 0.366 nan 4.420 nan 0.000 0.285 124 P C -0.814 176.402 177.300 -0.141 0.000 1.269 124 P CA -0.454 62.576 63.100 -0.117 0.000 0.844 124 P CB 1.619 33.155 31.700 -0.273 0.000 1.094 125 S N 0.391 115.976 115.700 -0.193 0.000 2.437 125 S HA 0.401 4.871 4.470 -0.000 0.000 0.305 125 S C -0.130 174.100 174.600 -0.617 0.000 1.109 125 S CA -0.573 57.407 58.200 -0.366 0.000 1.099 125 S CB 0.744 63.718 63.200 -0.377 0.000 1.004 125 S HN 0.202 nan 8.310 nan 0.000 0.475 126 V N 4.750 124.347 119.914 -0.528 0.000 2.334 126 V HA 0.412 4.532 4.120 -0.000 0.000 0.281 126 V C -1.414 174.484 176.094 -0.327 0.000 1.016 126 V CA -0.721 61.330 62.300 -0.415 0.000 0.832 126 V CB 0.089 31.783 31.823 -0.215 0.000 0.999 126 V HN 0.764 nan 8.190 nan 0.000 0.439 127 Y N 5.168 125.473 120.300 0.008 0.000 2.335 127 Y HA 0.616 5.166 4.550 -0.001 0.000 0.338 127 Y C -2.224 173.697 175.900 0.035 0.000 0.977 127 Y CA -3.467 54.645 58.100 0.020 0.000 1.114 127 Y CB 1.127 39.600 38.460 0.022 0.000 1.182 127 Y HN 0.446 nan 8.280 nan 0.000 0.463 128 P HA 0.330 nan 4.420 nan 0.000 0.274 128 P C -0.967 176.428 177.300 0.159 0.000 1.260 128 P CA -0.276 62.919 63.100 0.159 0.000 0.793 128 P CB 0.799 32.588 31.700 0.148 0.000 1.048 129 L N -0.085 121.231 121.223 0.156 0.000 2.455 129 L HA 0.794 5.134 4.340 -0.000 0.000 0.264 129 L C -0.437 176.486 176.870 0.089 0.000 0.968 129 L CA -0.499 54.408 54.840 0.112 0.000 0.827 129 L CB 2.091 44.206 42.059 0.093 0.000 1.317 129 L HN 0.459 nan 8.230 nan 0.000 0.407 130 A N 2.756 125.623 122.820 0.077 0.000 2.536 130 A HA 0.911 5.231 4.320 -0.000 0.000 0.293 130 A C -2.787 174.844 177.584 0.078 0.000 1.119 130 A CA -0.844 51.238 52.037 0.075 0.000 0.654 130 A CB 0.197 19.352 19.000 0.258 0.000 1.291 130 A HN 0.551 nan 8.150 nan 0.000 0.439 142 T N 1.129 115.674 114.554 -0.015 0.000 3.032 142 T HA 0.428 4.778 4.350 -0.000 0.000 0.312 142 T C -1.578 173.088 174.700 -0.058 0.000 1.078 142 T CA -0.325 61.757 62.100 -0.031 0.000 1.028 142 T CB 1.510 70.350 68.868 -0.046 0.000 1.091 142 T HN 0.085 nan 8.240 nan 0.000 0.457 143 V N 4.833 124.703 119.914 -0.073 0.000 2.732 143 V HA 0.715 4.835 4.120 -0.000 0.000 0.297 143 V C -0.218 175.723 176.094 -0.256 0.000 1.060 143 V CA 0.328 62.535 62.300 -0.154 0.000 1.038 143 V CB 1.531 33.257 31.823 -0.162 0.000 1.003 143 V HN 1.066 nan 8.190 nan 0.000 0.481 144 T N 8.013 122.388 114.554 -0.299 0.000 2.847 144 T HA 0.595 4.944 4.350 -0.000 0.000 0.291 144 T C -0.488 173.981 174.700 -0.386 0.000 0.998 144 T CA -0.231 61.681 62.100 -0.312 0.000 0.967 144 T CB 1.177 69.918 68.868 -0.212 0.000 0.954 144 T HN 0.440 nan 8.240 nan 0.000 0.441 145 L N 1.790 122.739 121.223 -0.457 0.000 2.902 145 L HA 1.027 5.367 4.340 -0.000 0.000 0.229 145 L C 1.020 177.739 176.870 -0.252 0.000 1.324 145 L CA -0.356 54.242 54.840 -0.404 0.000 1.230 145 L CB 0.363 42.137 42.059 -0.474 0.000 2.134 145 L HN 0.907 nan 8.230 nan 0.000 0.567 146 G N -2.014 106.759 108.800 -0.045 0.000 2.352 146 G HA2 0.347 4.307 3.960 -0.000 0.000 0.305 146 G HA3 0.347 4.307 3.960 -0.000 0.000 0.305 146 G C -1.681 173.520 174.900 0.501 0.000 1.537 146 G CA -0.654 44.587 45.100 0.235 0.000 0.959 146 G HN 0.673 nan 8.290 nan 0.000 0.668 147 c N 0.261 119.205 118.600 0.573 0.000 2.604 147 c HA 0.968 5.538 4.570 -0.000 0.000 0.416 147 c C -0.504 173.683 174.090 0.162 0.000 1.566 147 c CA -0.605 55.868 56.329 0.241 0.000 1.812 147 c CB 1.599 44.095 42.510 -0.023 0.000 2.028 147 c HN 0.964 nan 8.230 nan 0.000 0.489 148 L N 1.856 123.123 121.223 0.073 0.000 2.849 148 L HA 0.416 4.756 4.340 -0.000 0.000 0.256 148 L C -1.443 175.409 176.870 -0.030 0.000 0.951 148 L CA 0.019 54.897 54.840 0.064 0.000 1.003 148 L CB 1.103 43.231 42.059 0.115 0.000 1.408 148 L HN 0.482 nan 8.230 nan 0.000 0.463 149 V N 5.154 125.054 119.914 -0.023 0.000 2.348 149 V HA 0.450 4.570 4.120 -0.000 0.000 0.270 149 V C 0.343 176.460 176.094 0.039 0.000 1.037 149 V CA -0.452 61.796 62.300 -0.086 0.000 0.872 149 V CB 1.521 33.248 31.823 -0.161 0.000 1.002 149 V HN 0.683 nan 8.190 nan 0.000 0.464 150 K N 3.134 123.518 120.400 -0.028 0.000 2.208 150 K HA 0.671 4.991 4.320 -0.000 0.000 0.247 150 K C 0.554 177.223 176.600 0.114 0.000 0.953 150 K CA -0.071 56.263 56.287 0.079 0.000 0.837 150 K CB 1.697 34.239 32.500 0.069 0.000 1.131 150 K HN 0.964 nan 8.250 nan 0.000 0.431 151 G N 3.252 112.130 108.800 0.131 0.000 2.269 151 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.237 151 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.237 151 G C -0.978 174.016 174.900 0.157 0.000 0.761 151 G CA 1.096 46.249 45.100 0.089 0.000 1.141 151 G HN 0.614 nan 8.290 nan 0.000 0.319 152 Y N -0.214 120.106 120.300 0.033 0.000 2.655 152 Y HA 0.877 5.428 4.550 0.001 0.000 0.336 152 Y C -0.833 175.236 175.900 0.281 0.000 1.154 152 Y CA -2.990 55.102 58.100 -0.014 0.000 1.055 152 Y CB 1.247 39.506 38.460 -0.336 0.000 1.295 152 Y HN 1.055 nan 8.280 nan 0.000 0.465 153 F N 2.133 122.242 119.950 0.265 0.000 2.714 153 F HA 0.587 5.113 4.527 -0.001 0.000 0.313 153 F C -3.195 172.851 175.800 0.410 0.000 1.104 153 F CA -1.553 56.638 58.000 0.318 0.000 1.005 153 F CB 1.802 40.867 39.000 0.109 0.000 1.268 153 F HN 0.488 nan 8.300 nan 0.000 0.449 154 P HA 0.260 nan 4.420 nan 0.000 0.321 154 P C -0.936 176.309 177.300 -0.092 0.000 1.304 154 P CA -0.202 62.391 63.100 -0.844 0.000 0.759 154 P CB 1.145 32.281 31.700 -0.940 0.000 1.385 155 E N 0.212 120.274 120.200 -0.231 0.000 2.392 155 E HA 0.226 4.576 4.350 -0.000 0.000 0.259 155 E C -1.777 174.782 176.600 -0.068 0.000 1.108 155 E CA -0.809 55.513 56.400 -0.130 0.000 0.916 155 E CB -0.055 29.442 29.700 -0.338 0.000 0.989 155 E HN 0.448 nan 8.360 nan 0.000 0.432 156 P HA 0.379 nan 4.420 nan 0.000 0.310 156 P C -1.095 176.254 177.300 0.080 0.000 1.259 156 P CA -0.585 62.543 63.100 0.046 0.000 0.928 156 P CB 1.591 33.277 31.700 -0.023 0.000 1.372 157 V N -3.636 116.280 119.914 0.003 0.000 3.074 157 V HA 0.924 5.044 4.120 -0.000 0.000 0.314 157 V C -0.165 175.878 176.094 -0.085 0.000 1.117 157 V CA -0.711 61.525 62.300 -0.107 0.000 1.014 157 V CB 1.121 32.659 31.823 -0.476 0.000 1.057 157 V HN 0.881 nan 8.190 nan 0.000 0.438 158 T N -0.853 113.649 114.554 -0.088 0.000 2.916 158 T HA 0.881 5.231 4.350 -0.000 0.000 0.292 158 T C -0.964 173.685 174.700 -0.084 0.000 1.055 158 T CA -0.756 61.306 62.100 -0.062 0.000 1.009 158 T CB 1.823 70.662 68.868 -0.048 0.000 1.118 158 T HN 1.171 nan 8.240 nan 0.000 0.497 159 V N 1.777 121.656 119.914 -0.059 0.000 2.777 159 V HA 0.784 4.904 4.120 -0.000 0.000 0.306 159 V C -0.637 175.415 176.094 -0.070 0.000 1.112 159 V CA -0.798 61.438 62.300 -0.106 0.000 0.917 159 V CB 1.974 33.759 31.823 -0.062 0.000 1.018 159 V HN 1.367 nan 8.190 nan 0.000 0.426 160 S N 2.182 117.781 115.700 -0.168 0.000 2.548 160 S HA 0.757 5.227 4.470 -0.000 0.000 0.276 160 S C -1.752 172.733 174.600 -0.191 0.000 1.129 160 S CA -0.786 57.381 58.200 -0.054 0.000 0.931 160 S CB 1.360 64.550 63.200 -0.017 0.000 1.068 160 S HN 0.541 nan 8.310 nan 0.000 0.480 161 W N 1.935 123.244 121.300 0.014 0.000 2.361 161 W HA 0.529 5.188 4.660 -0.001 0.000 0.309 161 W C 0.219 176.749 176.519 0.019 0.000 1.122 161 W CA -0.159 57.197 57.345 0.017 0.000 1.208 161 W CB 0.311 29.781 29.460 0.017 0.000 1.246 161 W HN 0.851 nan 8.180 nan 0.000 0.490 162 N N 2.580 121.376 118.700 0.161 0.000 2.714 162 N HA -0.252 4.488 4.740 -0.000 0.000 0.253 162 N C 0.111 175.665 175.510 0.074 0.000 1.024 162 N CA 1.423 54.541 53.050 0.114 0.000 0.726 162 N CB -1.542 37.033 38.487 0.147 0.000 0.908 162 N HN 0.549 nan 8.380 nan 0.000 0.542 163 S N -2.075 113.645 115.700 0.032 0.000 3.245 163 S HA -0.213 4.257 4.470 -0.000 0.000 0.631 163 S C 1.199 175.829 174.600 0.050 0.000 2.821 163 S CA 0.841 59.053 58.200 0.020 0.000 3.266 163 S CB -1.099 62.113 63.200 0.021 0.000 0.314 163 S HN 0.913 nan 8.310 nan 0.000 1.621 164 G N 0.322 109.148 108.800 0.044 0.000 3.452 164 G HA2 0.482 4.442 3.960 -0.000 0.000 0.258 164 G HA3 0.482 4.442 3.960 -0.000 0.000 0.258 164 G C 0.749 175.687 174.900 0.063 0.000 1.305 164 G CA 0.886 46.020 45.100 0.056 0.000 1.514 164 G HN 0.983 nan 8.290 nan 0.000 0.593 165 A N 0.402 123.270 122.820 0.080 0.000 1.862 165 A HA 0.305 4.625 4.320 -0.000 0.000 0.211 165 A C 1.370 179.003 177.584 0.081 0.000 1.220 165 A CA 0.112 52.194 52.037 0.075 0.000 0.616 165 A CB -0.206 18.842 19.000 0.079 0.000 0.878 165 A HN 0.336 nan 8.150 nan 0.000 0.453 166 L N 1.946 123.240 121.223 0.117 0.000 2.449 166 L HA -0.008 4.332 4.340 -0.000 0.000 0.266 166 L C 1.881 178.794 176.870 0.071 0.000 1.321 166 L CA 0.048 54.944 54.840 0.092 0.000 1.194 166 L CB -0.312 41.818 42.059 0.118 0.000 1.384 166 L HN 0.641 nan 8.230 nan 0.000 0.438 167 T N 0.754 115.336 114.554 0.048 0.000 2.486 167 T HA -0.183 4.167 4.350 -0.000 0.000 0.257 167 T C 1.083 175.799 174.700 0.026 0.000 1.175 167 T CA 1.756 63.878 62.100 0.037 0.000 1.207 167 T CB 0.222 69.106 68.868 0.026 0.000 0.864 167 T HN 0.492 nan 8.240 nan 0.000 0.405 168 S N -1.841 113.865 115.700 0.009 0.000 2.745 168 S HA 0.536 5.005 4.470 -0.000 0.000 0.292 168 S C 0.961 175.548 174.600 -0.023 0.000 1.133 168 S CA 0.245 58.447 58.200 0.004 0.000 0.998 168 S CB 0.805 64.007 63.200 0.003 0.000 1.087 168 S HN 1.415 nan 8.310 nan 0.000 0.551 169 G N -0.333 108.453 108.800 -0.023 0.000 2.175 169 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.244 169 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.244 169 G C 0.015 174.824 174.900 -0.152 0.000 0.982 169 G CA 0.164 45.207 45.100 -0.094 0.000 0.641 169 G HN 1.271 nan 8.290 nan 0.000 0.527 170 V N 0.810 120.693 119.914 -0.053 0.000 2.581 170 V HA 0.810 4.930 4.120 -0.000 0.000 0.303 170 V C -0.480 175.734 176.094 0.201 0.000 1.041 170 V CA -0.870 61.392 62.300 -0.062 0.000 0.907 170 V CB 1.610 33.396 31.823 -0.062 0.000 0.994 170 V HN 0.339 nan 8.190 nan 0.000 0.442 171 H N 3.603 122.629 119.070 -0.074 0.000 2.970 171 H HA 0.364 4.919 4.556 -0.000 0.000 0.315 171 H C -0.854 174.400 175.328 -0.124 0.000 0.992 171 H CA -0.704 55.232 56.048 -0.188 0.000 1.363 171 H CB 1.764 31.340 29.762 -0.311 0.000 1.532 171 H HN 0.644 nan 8.280 nan 0.000 0.514 172 T N 4.747 119.284 114.554 -0.028 0.000 2.744 172 T HA 0.228 4.578 4.350 -0.000 0.000 0.291 172 T C 0.090 174.754 174.700 -0.060 0.000 0.957 172 T CA -0.442 61.725 62.100 0.112 0.000 1.002 172 T CB 0.225 69.165 68.868 0.121 0.000 0.919 172 T HN 0.221 nan 8.240 nan 0.000 0.468 173 F N 3.078 123.090 119.950 0.104 0.000 2.370 173 F HA 0.413 4.940 4.527 -0.001 0.000 0.324 173 F C -1.676 174.170 175.800 0.076 0.000 1.116 173 F CA -2.559 55.490 58.000 0.082 0.000 1.123 173 F CB 0.086 39.142 39.000 0.092 0.000 1.238 173 F HN 0.323 nan 8.300 nan 0.000 0.536 174 P HA 0.053 nan 4.420 nan 0.000 0.267 174 P C -0.798 176.616 177.300 0.190 0.000 1.200 174 P CA -0.293 62.899 63.100 0.154 0.000 0.772 174 P CB 0.588 32.361 31.700 0.121 0.000 0.855 175 S N 1.421 117.218 115.700 0.162 0.000 2.601 175 S HA 0.501 4.971 4.470 -0.000 0.000 0.271 175 S C 0.065 174.793 174.600 0.213 0.000 1.305 175 S CA -0.647 57.678 58.200 0.207 0.000 1.022 175 S CB 0.407 63.730 63.200 0.205 0.000 0.940 175 S HN 0.315 nan 8.310 nan 0.000 0.525 176 V N 0.947 121.003 119.914 0.236 0.000 2.864 176 V HA 0.740 4.860 4.120 -0.000 0.000 0.314 176 V C -0.447 175.776 176.094 0.214 0.000 1.073 176 V CA -1.165 61.260 62.300 0.208 0.000 0.956 176 V CB 1.336 33.249 31.823 0.149 0.000 1.023 176 V HN 1.015 nan 8.190 nan 0.000 0.435 177 L N 1.688 122.991 121.223 0.133 0.000 2.334 177 L HA 0.651 4.990 4.340 -0.000 0.000 0.276 177 L C 0.376 177.253 176.870 0.011 0.000 1.014 177 L CA -0.391 54.426 54.840 -0.039 0.000 0.815 177 L CB 1.796 43.769 42.059 -0.144 0.000 1.268 177 L HN 1.022 nan 8.230 nan 0.000 0.428 178 H N 1.107 120.112 119.070 -0.108 0.000 1.855 178 H HA 0.178 4.735 4.556 0.002 0.000 0.178 178 H C 1.052 176.337 175.328 -0.070 0.000 0.923 178 H CA 0.798 56.807 56.048 -0.065 0.000 0.993 178 H CB 0.869 30.610 29.762 -0.035 0.000 1.078 178 H HN 0.639 nan 8.280 nan 0.000 0.349 179 S N -0.872 115.008 115.700 0.299 0.000 2.458 179 S HA 0.209 4.679 4.470 -0.000 0.000 0.223 179 S C 1.264 175.843 174.600 -0.035 0.000 1.019 179 S CA 0.839 59.127 58.200 0.147 0.000 0.937 179 S CB 0.997 64.270 63.200 0.122 0.000 0.788 179 S HN 0.780 nan 8.310 nan 0.000 0.511 180 G N 0.305 109.048 108.800 -0.094 0.000 2.731 180 G HA2 0.050 4.010 3.960 -0.000 0.000 0.219 180 G HA3 0.050 4.010 3.960 -0.000 0.000 0.219 180 G C -0.665 174.085 174.900 -0.251 0.000 0.989 180 G CA -0.658 44.330 45.100 -0.187 0.000 0.871 180 G HN 0.189 nan 8.290 nan 0.000 0.591 181 L N 0.112 121.198 121.223 -0.229 0.000 2.309 181 L HA 0.826 5.166 4.340 -0.000 0.000 0.261 181 L C -0.408 176.224 176.870 -0.396 0.000 1.021 181 L CA -1.438 53.250 54.840 -0.253 0.000 0.823 181 L CB 1.319 43.317 42.059 -0.103 0.000 1.366 181 L HN 0.099 nan 8.230 nan 0.000 0.423 182 Y N -0.623 119.451 120.300 -0.375 0.000 2.453 182 Y HA 0.681 5.231 4.550 -0.000 0.000 0.326 182 Y C 0.043 175.757 175.900 -0.309 0.000 1.186 182 Y CA -0.576 57.234 58.100 -0.484 0.000 1.200 182 Y CB 1.874 39.792 38.460 -0.904 0.000 1.247 182 Y HN 0.370 nan 8.280 nan 0.000 0.482 183 S N 2.837 118.653 115.700 0.192 0.000 2.737 183 S HA 0.485 4.955 4.470 -0.000 0.000 0.269 183 S C -1.296 173.475 174.600 0.285 0.000 1.150 183 S CA -0.771 57.598 58.200 0.281 0.000 1.077 183 S CB 0.372 63.666 63.200 0.156 0.000 1.075 183 S HN 0.518 nan 8.310 nan 0.000 0.476 184 L N 0.660 122.085 121.223 0.336 0.000 2.421 184 L HA 1.014 5.354 4.340 -0.000 0.000 0.267 184 L C 0.063 177.045 176.870 0.187 0.000 1.036 184 L CA -0.536 54.454 54.840 0.251 0.000 0.829 184 L CB 0.318 42.528 42.059 0.251 0.000 1.437 184 L HN 0.432 nan 8.230 nan 0.000 0.488 185 S N -1.297 114.534 115.700 0.218 0.000 2.685 185 S HA 0.830 5.299 4.470 -0.000 0.000 0.282 185 S C -0.912 173.900 174.600 0.352 0.000 1.159 185 S CA -0.662 57.657 58.200 0.199 0.000 0.833 185 S CB 1.491 64.717 63.200 0.044 0.000 1.151 185 S HN 0.909 nan 8.310 nan 0.000 0.485 186 S N 0.282 116.204 115.700 0.370 0.000 2.541 186 S HA 0.758 5.228 4.470 -0.000 0.000 0.271 186 S C -1.649 173.220 174.600 0.448 0.000 1.133 186 S CA -0.454 58.054 58.200 0.513 0.000 0.876 186 S CB 1.715 65.280 63.200 0.608 0.000 1.105 186 S HN 0.728 nan 8.310 nan 0.000 0.470 187 S N 3.325 119.225 115.700 0.333 0.000 2.571 187 S HA 0.471 4.941 4.470 -0.000 0.000 0.238 187 S C -0.952 173.480 174.600 -0.280 0.000 1.153 187 S CA -0.434 57.791 58.200 0.042 0.000 1.141 187 S CB 0.758 64.076 63.200 0.197 0.000 1.133 187 S HN 0.843 nan 8.310 nan 0.000 0.464 188 V N 4.341 123.834 119.914 -0.702 0.000 2.716 188 V HA 0.817 4.937 4.120 -0.000 0.000 0.304 188 V C -0.345 175.433 176.094 -0.527 0.000 1.053 188 V CA 0.226 62.061 62.300 -0.775 0.000 0.984 188 V CB 1.977 32.996 31.823 -1.340 0.000 1.021 188 V HN 0.841 nan 8.190 nan 0.000 0.467 189 T N 5.280 119.599 114.554 -0.392 0.000 2.949 189 T HA 0.529 4.879 4.350 -0.000 0.000 0.300 189 T C -0.690 173.875 174.700 -0.226 0.000 0.988 189 T CA -0.243 61.678 62.100 -0.299 0.000 0.993 189 T CB 1.188 69.910 68.868 -0.243 0.000 0.984 189 T HN 0.968 nan 8.240 nan 0.000 0.442 190 V N 1.867 121.654 119.914 -0.211 0.000 2.994 190 V HA 0.830 4.949 4.120 -0.000 0.000 0.318 190 V C -2.569 173.484 176.094 -0.069 0.000 1.085 190 V CA -3.171 59.058 62.300 -0.119 0.000 0.998 190 V CB 1.318 33.090 31.823 -0.085 0.000 1.063 190 V HN 0.554 nan 8.190 nan 0.000 0.447 191 P HA 0.007 nan 4.420 nan 0.000 0.262 191 P C 1.088 178.406 177.300 0.031 0.000 1.199 191 P CA 0.740 63.840 63.100 -0.000 0.000 0.763 191 P CB 1.190 32.897 31.700 0.013 0.000 0.790 192 S N 3.571 119.285 115.700 0.023 0.000 2.414 192 S HA -0.255 4.215 4.470 -0.000 0.000 0.241 192 S C 1.822 176.486 174.600 0.107 0.000 1.079 192 S CA 2.422 60.656 58.200 0.058 0.000 1.087 192 S CB -0.729 62.494 63.200 0.039 0.000 0.927 192 S HN 0.737 nan 8.310 nan 0.000 0.456 193 S N 0.196 115.942 115.700 0.077 0.000 2.499 193 S HA -0.132 4.338 4.470 -0.000 0.000 0.206 193 S C 1.653 176.317 174.600 0.107 0.000 1.165 193 S CA 1.669 59.914 58.200 0.076 0.000 1.503 193 S CB -1.747 61.482 63.200 0.048 0.000 1.004 193 S HN 0.540 nan 8.310 nan 0.000 0.385 194 T N 0.944 115.553 114.554 0.091 0.000 4.396 194 T HA -0.022 4.328 4.350 -0.000 0.000 0.254 194 T C 0.427 175.239 174.700 0.187 0.000 0.810 194 T CA 0.594 62.755 62.100 0.102 0.000 1.591 194 T CB -1.486 67.427 68.868 0.073 0.000 1.304 194 T HN 0.597 nan 8.240 nan 0.000 0.650 195 W N 2.959 124.260 121.300 0.002 0.000 2.916 195 W HA 0.284 4.944 4.660 0.000 0.000 0.289 195 W C -1.464 175.064 176.519 0.015 0.000 1.036 195 W CA 0.620 57.968 57.345 0.006 0.000 1.776 195 W CB -1.051 28.409 29.460 -0.000 0.000 1.176 195 W HN 0.161 nan 8.180 nan 0.000 0.534 196 P HA -0.158 nan 4.420 nan 0.000 0.217 196 P C 1.150 178.305 177.300 -0.242 0.000 1.148 196 P CA 2.434 65.145 63.100 -0.649 0.000 0.828 196 P CB -0.502 30.848 31.700 -0.583 0.000 0.783 197 S N -1.763 113.874 115.700 -0.106 0.000 2.767 197 S HA 0.311 4.780 4.470 -0.000 0.000 0.253 197 S C 0.303 174.910 174.600 0.013 0.000 1.082 197 S CA -0.355 57.822 58.200 -0.038 0.000 1.148 197 S CB -0.594 62.596 63.200 -0.017 0.000 0.808 197 S HN 0.044 nan 8.310 nan 0.000 0.466 198 Q N 0.665 120.486 119.800 0.034 0.000 2.443 198 Q HA 0.319 4.659 4.340 -0.000 0.000 0.258 198 Q C -0.901 175.172 176.000 0.123 0.000 0.967 198 Q CA -0.016 55.838 55.803 0.086 0.000 0.951 198 Q CB 1.782 30.592 28.738 0.121 0.000 1.459 198 Q HN 0.283 nan 8.270 nan 0.000 0.415 199 T N 1.799 116.415 114.554 0.103 0.000 2.888 199 T HA 0.502 4.851 4.350 -0.000 0.000 0.301 199 T C -0.784 174.020 174.700 0.173 0.000 1.001 199 T CA 0.130 62.302 62.100 0.120 0.000 1.147 199 T CB -0.048 68.871 68.868 0.085 0.000 0.931 199 T HN 0.333 nan 8.240 nan 0.000 0.541 200 V N 5.951 126.000 119.914 0.225 0.000 2.462 200 V HA 0.451 4.571 4.120 -0.000 0.000 0.288 200 V C -0.156 176.117 176.094 0.298 0.000 1.020 200 V CA -0.779 61.695 62.300 0.289 0.000 0.857 200 V CB 1.956 33.984 31.823 0.343 0.000 1.013 200 V HN 1.039 nan 8.190 nan 0.000 0.431 201 T N 3.278 117.981 114.554 0.248 0.000 2.916 201 T HA 0.443 4.793 4.350 -0.000 0.000 0.298 201 T C -0.275 174.360 174.700 -0.109 0.000 1.031 201 T CA -0.510 61.644 62.100 0.091 0.000 0.993 201 T CB 1.658 70.546 68.868 0.034 0.000 1.045 201 T HN 0.915 nan 8.240 nan 0.000 0.454 202 c N 2.242 120.530 118.600 -0.519 0.000 2.370 202 c HA 0.769 5.339 4.570 -0.000 0.000 0.354 202 c C -0.091 173.701 174.090 -0.496 0.000 1.218 202 c CA -0.923 54.808 56.329 -0.996 0.000 2.154 202 c CB -0.538 40.880 42.510 -1.820 0.000 2.391 202 c HN 0.835 nan 8.230 nan 0.000 0.540 203 N N 2.054 120.515 118.700 -0.398 0.000 2.707 203 N HA 0.459 5.199 4.740 -0.000 0.000 0.235 203 N C -0.499 174.887 175.510 -0.207 0.000 1.028 203 N CA -0.248 52.666 53.050 -0.226 0.000 0.906 203 N CB 1.388 39.791 38.487 -0.139 0.000 1.131 203 N HN 0.674 nan 8.380 nan 0.000 0.509 204 V N 1.014 120.806 119.914 -0.202 0.000 2.649 204 V HA 0.735 4.855 4.120 -0.000 0.000 0.292 204 V C 0.424 176.447 176.094 -0.119 0.000 1.055 204 V CA -0.423 61.773 62.300 -0.173 0.000 1.023 204 V CB 1.061 32.771 31.823 -0.189 0.000 0.992 204 V HN 0.649 nan 8.190 nan 0.000 0.480 205 A N 2.935 125.696 122.820 -0.099 0.000 2.486 205 A HA 0.749 5.069 4.320 -0.000 0.000 0.300 205 A C -1.058 176.521 177.584 -0.009 0.000 1.048 205 A CA -0.479 51.526 52.037 -0.053 0.000 0.696 205 A CB 1.368 20.336 19.000 -0.053 0.000 1.278 205 A HN 0.991 nan 8.150 nan 0.000 0.405 206 H N 2.526 121.534 119.070 -0.104 0.000 2.490 206 H HA 0.402 4.958 4.556 -0.000 0.000 0.230 206 H C -2.553 172.750 175.328 -0.041 0.000 1.417 206 H CA -1.490 54.503 56.048 -0.092 0.000 1.449 206 H CB 1.079 30.783 29.762 -0.098 0.000 1.649 206 H HN 0.334 nan 8.280 nan 0.000 0.519 207 P HA -0.311 nan 4.420 nan 0.000 0.220 207 P C 1.505 178.668 177.300 -0.229 0.000 1.155 207 P CA 2.665 65.663 63.100 -0.170 0.000 0.880 207 P CB 0.175 31.793 31.700 -0.137 0.000 0.790 208 A N -0.420 122.140 122.820 -0.434 0.000 1.940 208 A HA -0.242 4.078 4.320 -0.000 0.000 0.221 208 A C 1.858 179.354 177.584 -0.147 0.000 1.190 208 A CA 2.643 54.478 52.037 -0.337 0.000 0.647 208 A CB -1.382 17.320 19.000 -0.497 0.000 0.821 208 A HN 0.395 nan 8.150 nan 0.000 0.457 209 S N -2.287 113.355 115.700 -0.096 0.000 2.592 209 S HA 0.408 4.878 4.470 -0.000 0.000 0.243 209 S C 0.267 174.901 174.600 0.056 0.000 1.160 209 S CA 0.544 58.793 58.200 0.082 0.000 1.145 209 S CB -0.268 63.082 63.200 0.250 0.000 0.909 209 S HN 0.718 nan 8.310 nan 0.000 0.487 210 S N 1.438 117.136 115.700 -0.003 0.000 3.368 210 S HA -0.152 4.318 4.470 -0.000 0.000 0.381 210 S C 0.412 175.021 174.600 0.016 0.000 0.975 210 S CA 1.181 59.378 58.200 -0.004 0.000 1.199 210 S CB -1.943 61.255 63.200 -0.003 0.000 0.902 210 S HN 0.827 nan 8.310 nan 0.000 0.472 211 T N 2.184 116.763 114.554 0.041 0.000 2.882 211 T HA 0.465 4.815 4.350 -0.000 0.000 0.287 211 T C 0.507 175.208 174.700 0.002 0.000 0.992 211 T CA -0.482 61.639 62.100 0.035 0.000 1.076 211 T CB 1.042 69.950 68.868 0.067 0.000 0.961 211 T HN 0.238 nan 8.240 nan 0.000 0.490 212 K N 2.213 122.603 120.400 -0.017 0.000 3.218 212 K HA 0.281 4.601 4.320 -0.000 0.000 0.187 212 K C -0.301 176.272 176.600 -0.045 0.000 1.186 212 K CA -0.333 55.933 56.287 -0.036 0.000 0.827 212 K CB 0.890 33.372 32.500 -0.029 0.000 1.083 212 K HN 0.530 nan 8.250 nan 0.000 0.583 213 V N -2.428 117.449 119.914 -0.061 0.000 3.170 213 V HA 0.532 4.652 4.120 -0.000 0.000 0.309 213 V C -0.101 175.942 176.094 -0.086 0.000 1.071 213 V CA -0.135 62.126 62.300 -0.065 0.000 1.063 213 V CB 1.318 33.097 31.823 -0.073 0.000 1.123 213 V HN 0.256 nan 8.190 nan 0.000 0.464 214 D N 0.485 120.841 120.400 -0.074 0.000 2.566 214 D HA 0.613 5.253 4.640 -0.000 0.000 0.254 214 D C -1.139 175.118 176.300 -0.072 0.000 1.090 214 D CA -0.552 53.396 54.000 -0.086 0.000 1.034 214 D CB 2.022 42.789 40.800 -0.056 0.000 1.434 214 D HN 0.533 nan 8.370 nan 0.000 0.509 215 K N 1.387 121.743 120.400 -0.072 0.000 2.664 215 K HA 0.146 4.466 4.320 -0.000 0.000 0.298 215 K C -0.756 175.855 176.600 0.019 0.000 1.152 215 K CA -0.445 55.827 56.287 -0.026 0.000 1.038 215 K CB 2.291 34.768 32.500 -0.038 0.000 1.342 215 K HN 0.375 nan 8.250 nan 0.000 0.496 216 K N 2.399 122.834 120.400 0.059 0.000 2.149 216 K HA 0.339 4.659 4.320 -0.000 0.000 0.245 216 K C -0.098 176.605 176.600 0.172 0.000 1.024 216 K CA -0.363 55.993 56.287 0.114 0.000 0.899 216 K CB 0.590 33.147 32.500 0.095 0.000 1.038 216 K HN 0.336 nan 8.250 nan 0.000 0.496 217 I N 4.518 125.244 120.570 0.260 0.000 2.405 217 I HA 0.154 4.324 4.170 -0.000 0.000 0.280 217 I C -0.358 175.999 176.117 0.400 0.000 1.027 217 I CA -0.672 60.841 61.300 0.355 0.000 1.161 217 I CB 0.624 38.888 38.000 0.440 0.000 1.300 217 I HN 0.365 nan 8.210 nan 0.000 0.463 218 V N 5.142 125.209 119.914 0.254 0.000 2.667 218 V HA 0.752 4.872 4.120 -0.000 0.000 0.308 218 V C -2.118 174.068 176.094 0.153 0.000 1.048 218 V CA -1.686 60.684 62.300 0.118 0.000 0.928 218 V CB 1.123 32.971 31.823 0.042 0.000 1.004 218 V HN 0.490 nan 8.190 nan 0.000 0.444 219 P HA 0.000 nan 4.420 nan 0.000 0.216 219 P CA 0.000 63.149 63.100 0.081 0.000 0.800 219 P CB 0.000 31.647 31.700 -0.088 0.000 0.726