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 1eo8_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI ENGWEGMIDG WYGFRHQNSE GTGQAADLKS TQAAIDQING DATA SEQUENCE KLNRVIEKTN EKFHQIEKEF SEVEGRIQDL EKYVEDTKID LWSYNAELLV DATA SEQUENCE ALENQHTIDL TDSEMNKLFE KTRRQLRENA EEMGNGCFKI YHKcDNAcIE DATA SEQUENCE SIRNGTYDHD VYRDEALNNR FQIKG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.906 174.900 0.011 0.000 0.946 1 G CA 0.000 45.110 45.100 0.016 0.000 0.502 2 L N -0.417 120.817 121.223 0.018 0.000 2.263 2 L HA -0.031 4.309 4.340 -0.000 0.000 0.216 2 L C 2.305 178.954 176.870 -0.368 0.000 1.111 2 L CA 1.413 56.148 54.840 -0.175 0.000 0.773 2 L CB -0.357 41.550 42.059 -0.254 0.000 0.906 2 L HN 0.363 nan 8.230 nan 0.000 0.439 3 F N -0.627 119.302 119.950 -0.036 0.000 2.776 3 F HA 0.232 4.759 4.527 -0.000 0.000 0.300 3 F C 1.894 177.669 175.800 -0.040 0.000 1.116 3 F CA 0.474 58.457 58.000 -0.030 0.000 1.375 3 F CB -0.282 38.698 39.000 -0.034 0.000 1.109 3 F HN 0.118 nan 8.300 nan 0.000 0.585 4 G N 0.442 109.255 108.800 0.022 0.000 2.187 4 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.261 4 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.261 4 G C 1.107 175.880 174.900 -0.211 0.000 1.000 4 G CA 0.558 45.639 45.100 -0.031 0.000 0.718 4 G HN 0.584 nan 8.290 nan 0.000 0.519 5 A N -0.519 122.076 122.820 -0.376 0.000 1.941 5 A HA 0.642 4.962 4.320 -0.000 0.000 0.214 5 A C 1.223 178.400 177.584 -0.679 0.000 1.368 5 A CA 0.754 52.188 52.037 -1.005 0.000 0.651 5 A CB 0.114 18.673 19.000 -0.734 0.000 1.064 5 A HN 0.678 nan 8.150 nan 0.000 0.492 6 I N 0.457 120.809 120.570 -0.363 0.000 2.533 6 I HA 0.312 4.482 4.170 -0.000 0.000 0.284 6 I C 0.975 176.971 176.117 -0.202 0.000 1.109 6 I CA 0.559 61.706 61.300 -0.256 0.000 1.412 6 I CB 0.667 38.574 38.000 -0.156 0.000 1.396 6 I HN 0.609 nan 8.210 nan 0.000 0.543 7 A N 4.517 127.226 122.820 -0.185 0.000 2.667 7 A HA -0.047 4.272 4.320 -0.000 0.000 0.298 7 A C 0.609 178.119 177.584 -0.123 0.000 1.483 7 A CA 0.786 52.745 52.037 -0.130 0.000 0.738 7 A CB -1.877 17.063 19.000 -0.102 0.000 1.067 7 A HN 1.187 nan 8.150 nan 0.000 0.451 8 G N -1.037 107.669 108.800 -0.156 0.000 3.078 8 G HA2 0.509 4.469 3.960 -0.000 0.000 0.131 8 G HA3 0.509 4.469 3.960 -0.000 0.000 0.131 8 G C 0.509 175.362 174.900 -0.078 0.000 1.219 8 G CA 0.262 45.292 45.100 -0.117 0.000 1.319 8 G HN 1.392 nan 8.290 nan 0.000 0.653 9 F N 1.166 121.047 119.950 -0.115 0.000 2.546 9 F HA 0.439 4.966 4.527 -0.000 0.000 0.298 9 F C 0.745 176.459 175.800 -0.143 0.000 1.120 9 F CA -0.073 57.842 58.000 -0.142 0.000 1.456 9 F CB -0.220 38.658 39.000 -0.202 0.000 1.088 9 F HN -0.040 nan 8.300 nan 0.000 0.572 10 I N 2.075 122.483 120.570 -0.270 0.000 2.310 10 I HA 0.088 4.258 4.170 -0.000 0.000 0.287 10 I C 1.111 177.147 176.117 -0.135 0.000 1.073 10 I CA -0.486 60.705 61.300 -0.183 0.000 1.216 10 I CB 0.806 38.595 38.000 -0.352 0.000 1.415 10 I HN 0.052 nan 8.210 nan 0.000 0.480 11 E N 4.645 124.819 120.200 -0.043 0.000 2.164 11 E HA -0.244 4.106 4.350 -0.000 0.000 0.233 11 E C 0.401 176.967 176.600 -0.057 0.000 1.073 11 E CA 1.785 58.168 56.400 -0.029 0.000 0.941 11 E CB -0.035 29.676 29.700 0.019 0.000 0.820 11 E HN 0.817 nan 8.360 nan 0.000 0.486 12 N N -1.345 117.317 118.700 -0.064 0.000 3.316 12 N HA 0.384 5.124 4.740 -0.000 0.000 0.300 12 N C -0.206 175.204 175.510 -0.168 0.000 1.567 12 N CA -0.181 52.820 53.050 -0.081 0.000 0.821 12 N CB 1.088 39.566 38.487 -0.015 0.000 1.748 12 N HN 0.078 nan 8.380 nan 0.000 0.603 13 G N -1.442 107.264 108.800 -0.156 0.000 2.537 13 G HA2 0.536 4.496 3.960 -0.000 0.000 0.323 13 G HA3 0.536 4.496 3.960 -0.000 0.000 0.323 13 G C -1.338 173.530 174.900 -0.053 0.000 1.207 13 G CA -0.627 44.308 45.100 -0.276 0.000 0.976 13 G HN 0.389 nan 8.290 nan 0.000 0.487 14 W N 1.214 122.491 121.300 -0.038 0.000 2.311 14 W HA 0.377 5.037 4.660 -0.000 0.000 0.317 14 W C 0.773 177.268 176.519 -0.040 0.000 1.065 14 W CA -1.042 56.286 57.345 -0.027 0.000 1.364 14 W CB 0.163 29.620 29.460 -0.005 0.000 1.233 14 W HN 0.781 nan 8.180 nan 0.000 0.409 15 E N 1.348 121.649 120.200 0.167 0.000 2.338 15 E HA -0.093 4.257 4.350 -0.000 0.000 0.197 15 E C 2.089 178.739 176.600 0.083 0.000 1.007 15 E CA 0.894 57.339 56.400 0.075 0.000 0.849 15 E CB 0.177 29.902 29.700 0.041 0.000 0.774 15 E HN 0.616 nan 8.360 nan 0.000 0.506 16 G N 1.382 110.251 108.800 0.114 0.000 2.448 16 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.218 16 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.218 16 G C 0.895 175.848 174.900 0.089 0.000 1.135 16 G CA -0.213 44.926 45.100 0.065 0.000 0.784 16 G HN 0.149 nan 8.290 nan 0.000 0.543 17 M N 2.212 121.917 119.600 0.176 0.000 2.264 17 M HA 0.368 4.848 4.480 -0.000 0.000 0.340 17 M C 0.876 177.252 176.300 0.125 0.000 1.420 17 M CA -0.199 55.212 55.300 0.186 0.000 1.254 17 M CB 0.286 33.084 32.600 0.330 0.000 1.575 17 M HN 0.269 nan 8.290 nan 0.000 0.452 18 I N 0.857 121.484 120.570 0.095 0.000 4.018 18 I HA 0.240 4.410 4.170 -0.000 0.000 0.337 18 I C 0.544 176.714 176.117 0.087 0.000 1.327 18 I CA -0.181 61.165 61.300 0.076 0.000 1.100 18 I CB 0.063 38.095 38.000 0.053 0.000 1.025 18 I HN 0.513 nan 8.210 nan 0.000 0.396 19 D N 0.803 121.263 120.400 0.100 0.000 2.402 19 D HA 0.363 5.003 4.640 -0.000 0.000 0.216 19 D C 0.671 177.037 176.300 0.109 0.000 1.128 19 D CA 0.078 54.134 54.000 0.093 0.000 0.833 19 D CB 0.836 41.684 40.800 0.082 0.000 0.971 19 D HN 0.410 nan 8.370 nan 0.000 0.503 20 G N -0.759 108.130 108.800 0.148 0.000 2.441 20 G HA2 0.273 4.233 3.960 -0.000 0.000 0.294 20 G HA3 0.273 4.233 3.960 -0.000 0.000 0.294 20 G C -1.302 173.754 174.900 0.261 0.000 1.393 20 G CA -0.787 44.413 45.100 0.167 0.000 0.796 20 G HN -0.014 nan 8.290 nan 0.000 0.494 21 W N -0.616 120.570 121.300 -0.190 0.000 2.808 21 W HA 0.449 5.109 4.660 -0.000 0.000 0.266 21 W C 0.077 176.231 176.519 -0.609 0.000 1.247 21 W CA -0.271 56.787 57.345 -0.478 0.000 1.440 21 W CB 0.009 28.993 29.460 -0.792 0.000 1.040 21 W HN 0.390 nan 8.180 nan 0.000 0.606 22 Y N -0.719 119.678 120.300 0.162 0.000 2.576 22 Y HA 0.734 5.284 4.550 -0.000 0.000 0.346 22 Y C 0.751 176.624 175.900 -0.044 0.000 1.018 22 Y CA -0.717 57.377 58.100 -0.009 0.000 1.050 22 Y CB 1.834 40.266 38.460 -0.046 0.000 1.280 22 Y HN -0.180 nan 8.280 nan 0.000 0.474 23 G N 0.447 109.255 108.800 0.013 0.000 2.428 23 G HA2 0.551 4.511 3.960 -0.000 0.000 0.305 23 G HA3 0.551 4.511 3.960 -0.000 0.000 0.305 23 G C -2.235 172.536 174.900 -0.216 0.000 1.260 23 G CA -0.860 44.184 45.100 -0.093 0.000 0.853 23 G HN 0.326 nan 8.290 nan 0.000 0.480 24 F N -0.484 119.694 119.950 0.380 0.000 2.620 24 F HA 0.878 5.405 4.527 -0.000 0.000 0.320 24 F C 0.447 176.402 175.800 0.259 0.000 1.069 24 F CA -0.892 57.325 58.000 0.362 0.000 0.953 24 F CB 2.431 41.552 39.000 0.202 0.000 1.322 24 F HN 0.255 nan 8.300 nan 0.000 0.479 25 R N 0.658 121.406 120.500 0.413 0.000 2.651 25 R HA 0.457 4.797 4.340 -0.000 0.000 0.278 25 R C -1.515 174.919 176.300 0.223 0.000 1.010 25 R CA -0.964 55.197 56.100 0.102 0.000 0.896 25 R CB 2.552 32.662 30.300 -0.316 0.000 1.211 25 R HN 0.908 nan 8.270 nan 0.000 0.456 26 H N 0.577 119.653 119.070 0.011 0.000 2.990 26 H HA 0.389 4.945 4.556 -0.000 0.000 0.343 26 H C -1.713 173.605 175.328 -0.016 0.000 1.270 26 H CA -0.929 55.127 56.048 0.013 0.000 1.118 26 H CB 2.387 32.151 29.762 0.003 0.000 1.861 26 H HN 0.575 nan 8.280 nan 0.000 0.544 27 Q N 2.172 121.926 119.800 -0.076 0.000 2.269 27 Q HA 0.308 4.648 4.340 -0.000 0.000 0.263 27 Q C -1.516 174.488 176.000 0.007 0.000 0.983 27 Q CA -0.630 55.104 55.803 -0.116 0.000 0.777 27 Q CB 1.532 30.221 28.738 -0.082 0.000 1.273 27 Q HN 0.836 nan 8.270 nan 0.000 0.440 28 N N 0.733 119.453 118.700 0.033 0.000 3.184 28 N HA 0.379 5.119 4.740 -0.000 0.000 0.353 28 N C 0.390 175.916 175.510 0.027 0.000 1.441 28 N CA -0.053 53.033 53.050 0.059 0.000 0.723 28 N CB -0.001 38.558 38.487 0.120 0.000 1.547 28 N HN 0.424 nan 8.380 nan 0.000 0.624 29 S N -0.245 115.478 115.700 0.038 0.000 2.359 29 S HA -0.172 4.298 4.470 -0.000 0.000 0.224 29 S C 1.221 175.832 174.600 0.020 0.000 1.035 29 S CA 1.522 59.738 58.200 0.027 0.000 1.018 29 S CB -0.684 62.539 63.200 0.038 0.000 0.876 29 S HN 0.678 nan 8.310 nan 0.000 0.448 30 E N 1.188 121.406 120.200 0.029 0.000 2.285 30 E HA 0.396 4.746 4.350 -0.000 0.000 0.194 30 E C 1.143 177.745 176.600 0.003 0.000 0.997 30 E CA 0.561 56.973 56.400 0.020 0.000 0.845 30 E CB -0.020 29.699 29.700 0.032 0.000 0.782 30 E HN 0.613 nan 8.360 nan 0.000 0.491 31 G N -0.577 108.217 108.800 -0.010 0.000 2.399 31 G HA2 0.260 4.220 3.960 -0.000 0.000 0.256 31 G HA3 0.260 4.220 3.960 -0.000 0.000 0.256 31 G C -0.894 173.921 174.900 -0.142 0.000 1.236 31 G CA -0.280 44.786 45.100 -0.055 0.000 0.914 31 G HN 0.125 nan 8.290 nan 0.000 0.482 32 T N -2.609 111.821 114.554 -0.206 0.000 2.907 32 T HA 0.938 5.288 4.350 -0.000 0.000 0.290 32 T C 0.170 174.613 174.700 -0.429 0.000 1.066 32 T CA 0.183 62.054 62.100 -0.382 0.000 1.012 32 T CB 1.968 70.689 68.868 -0.244 0.000 1.184 32 T HN 2.348 nan 8.240 nan 0.000 0.522 33 G N -0.501 107.958 108.800 -0.570 0.000 2.506 33 G HA2 0.556 4.515 3.960 -0.000 0.000 0.292 33 G HA3 0.556 4.515 3.960 -0.000 0.000 0.292 33 G C -2.256 172.634 174.900 -0.016 0.000 1.425 33 G CA -0.758 44.242 45.100 -0.167 0.000 0.788 33 G HN 0.896 nan 8.290 nan 0.000 0.490 34 Q N -0.948 118.910 119.800 0.096 0.000 2.472 34 Q HA 0.667 5.007 4.340 -0.000 0.000 0.281 34 Q C -1.838 174.256 176.000 0.155 0.000 0.997 34 Q CA -0.672 55.190 55.803 0.098 0.000 0.828 34 Q CB 2.361 31.063 28.738 -0.059 0.000 1.443 34 Q HN 1.948 nan 8.270 nan 0.000 0.390 35 A N 1.211 124.172 122.820 0.235 0.000 2.565 35 A HA 0.747 5.067 4.320 -0.000 0.000 0.298 35 A C -1.480 176.297 177.584 0.321 0.000 1.062 35 A CA 0.002 52.184 52.037 0.241 0.000 0.723 35 A CB 1.196 20.322 19.000 0.209 0.000 1.282 35 A HN 0.844 nan 8.150 nan 0.000 0.400 36 A N 1.450 124.411 122.820 0.235 0.000 2.388 36 A HA 0.547 4.867 4.320 -0.000 0.000 0.257 36 A C -0.011 177.696 177.584 0.205 0.000 1.095 36 A CA -0.030 52.130 52.037 0.207 0.000 0.791 36 A CB 0.208 19.305 19.000 0.161 0.000 1.029 36 A HN 0.773 nan 8.150 nan 0.000 0.489 37 D N 1.949 122.441 120.400 0.153 0.000 2.249 37 D HA 0.264 4.904 4.640 -0.000 0.000 0.246 37 D C 0.490 176.858 176.300 0.115 0.000 1.114 37 D CA -0.460 53.632 54.000 0.153 0.000 0.854 37 D CB 1.082 41.904 40.800 0.036 0.000 1.132 37 D HN 0.214 nan 8.370 nan 0.000 0.461 38 L N 4.652 125.930 121.223 0.092 0.000 2.102 38 L HA 0.013 4.353 4.340 -0.000 0.000 0.202 38 L C 2.334 179.213 176.870 0.016 0.000 1.076 38 L CA 1.242 56.106 54.840 0.041 0.000 0.761 38 L CB -0.840 41.237 42.059 0.031 0.000 0.921 38 L HN 0.469 nan 8.230 nan 0.000 0.444 39 K N -0.158 120.259 120.400 0.027 0.000 1.988 39 K HA -0.237 4.083 4.320 -0.000 0.000 0.221 39 K C 2.182 178.777 176.600 -0.009 0.000 1.053 39 K CA 2.381 58.670 56.287 0.004 0.000 0.959 39 K CB -0.410 32.097 32.500 0.012 0.000 0.728 39 K HN 0.430 nan 8.250 nan 0.000 0.447 40 S N 0.340 116.041 115.700 0.001 0.000 2.370 40 S HA -0.182 4.288 4.470 -0.000 0.000 0.226 40 S C 2.127 176.806 174.600 0.131 0.000 1.033 40 S CA 1.983 60.169 58.200 -0.024 0.000 1.011 40 S CB -0.897 62.190 63.200 -0.188 0.000 0.852 40 S HN 0.237 nan 8.310 nan 0.000 0.457 41 T N 1.604 116.257 114.554 0.165 0.000 2.720 41 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 41 T C 1.990 176.504 174.700 -0.311 0.000 1.037 41 T CA 1.827 63.886 62.100 -0.067 0.000 1.144 41 T CB -0.447 68.338 68.868 -0.138 0.000 0.864 41 T HN 0.419 nan 8.240 nan 0.000 0.444 42 Q N 0.625 120.318 119.800 -0.179 0.000 2.172 42 Q HA 0.198 4.538 4.340 -0.000 0.000 0.200 42 Q C 2.292 178.198 176.000 -0.157 0.000 0.964 42 Q CA 1.314 57.004 55.803 -0.189 0.000 0.855 42 Q CB -0.599 28.074 28.738 -0.110 0.000 0.918 42 Q HN 0.511 nan 8.270 nan 0.000 0.444 43 A N 0.211 122.971 122.820 -0.100 0.000 1.883 43 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 43 A C 2.238 179.776 177.584 -0.077 0.000 1.186 43 A CA 1.977 53.971 52.037 -0.071 0.000 0.624 43 A CB -1.169 17.797 19.000 -0.056 0.000 0.822 43 A HN 0.462 nan 8.150 nan 0.000 0.444 44 A N -0.071 122.701 122.820 -0.079 0.000 1.858 44 A HA -0.087 4.232 4.320 -0.000 0.000 0.216 44 A C 2.155 179.614 177.584 -0.209 0.000 1.190 44 A CA 1.556 53.563 52.037 -0.050 0.000 0.617 44 A CB -0.700 18.366 19.000 0.109 0.000 0.827 44 A HN 0.485 nan 8.150 nan 0.000 0.443 45 I N -0.018 120.241 120.570 -0.519 0.000 2.163 45 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 45 I C 2.021 178.039 176.117 -0.164 0.000 1.085 45 I CA 1.730 62.776 61.300 -0.423 0.000 1.347 45 I CB -0.578 37.113 38.000 -0.515 0.000 1.044 45 I HN 0.280 nan 8.210 nan 0.000 0.408 46 D N 0.538 120.855 120.400 -0.137 0.000 2.104 46 D HA -0.212 4.428 4.640 -0.000 0.000 0.194 46 D C 2.283 178.568 176.300 -0.025 0.000 0.994 46 D CA 1.329 55.289 54.000 -0.067 0.000 0.830 46 D CB -0.347 40.417 40.800 -0.060 0.000 0.959 46 D HN 0.434 nan 8.370 nan 0.000 0.452 47 Q N -0.088 119.704 119.800 -0.013 0.000 2.050 47 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 47 Q C 2.505 178.537 176.000 0.053 0.000 0.980 47 Q CA 0.765 56.586 55.803 0.030 0.000 0.840 47 Q CB -0.058 28.704 28.738 0.040 0.000 0.898 47 Q HN 0.341 nan 8.270 nan 0.000 0.424 48 I N 1.098 121.700 120.570 0.053 0.000 2.286 48 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 48 I C 1.767 177.920 176.117 0.060 0.000 1.115 48 I CA 0.701 62.050 61.300 0.081 0.000 1.392 48 I CB -0.216 37.864 38.000 0.132 0.000 1.065 48 I HN 0.232 nan 8.210 nan 0.000 0.418 49 N N 1.012 119.731 118.700 0.033 0.000 2.188 49 N HA -0.103 4.637 4.740 -0.000 0.000 0.184 49 N C 1.877 177.402 175.510 0.025 0.000 1.018 49 N CA 1.463 54.527 53.050 0.024 0.000 0.858 49 N CB -0.648 37.841 38.487 0.002 0.000 0.989 49 N HN 0.396 nan 8.380 nan 0.000 0.426 50 G N 1.416 110.231 108.800 0.025 0.000 2.433 50 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.216 50 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.216 50 G C 1.483 176.404 174.900 0.035 0.000 1.186 50 G CA 1.043 46.158 45.100 0.026 0.000 0.779 50 G HN 0.370 nan 8.290 nan 0.000 0.543 51 K N -0.227 120.204 120.400 0.052 0.000 2.063 51 K HA -0.082 4.238 4.320 -0.000 0.000 0.208 51 K C 2.403 179.032 176.600 0.048 0.000 1.048 51 K CA 1.308 57.631 56.287 0.060 0.000 0.928 51 K CB -0.298 32.260 32.500 0.096 0.000 0.713 51 K HN 0.235 nan 8.250 nan 0.000 0.442 52 L N 2.017 123.268 121.223 0.046 0.000 2.083 52 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 52 L C 1.419 178.305 176.870 0.028 0.000 1.083 52 L CA 1.815 56.678 54.840 0.038 0.000 0.752 52 L CB -0.683 41.399 42.059 0.038 0.000 0.899 52 L HN 0.303 nan 8.230 nan 0.000 0.433 53 N N -1.191 117.524 118.700 0.025 0.000 2.080 53 N HA -0.153 4.587 4.740 -0.000 0.000 0.189 53 N C 1.764 177.285 175.510 0.019 0.000 1.036 53 N CA 1.160 54.221 53.050 0.019 0.000 0.846 53 N CB -0.140 38.357 38.487 0.016 0.000 1.015 53 N HN 0.267 nan 8.380 nan 0.000 0.423 54 R N 0.699 121.212 120.500 0.022 0.000 2.113 54 R HA -0.141 4.199 4.340 -0.000 0.000 0.244 54 R C 2.131 178.446 176.300 0.025 0.000 1.142 54 R CA 1.213 57.327 56.100 0.023 0.000 0.953 54 R CB -0.893 29.421 30.300 0.023 0.000 0.860 54 R HN 0.160 nan 8.270 nan 0.000 0.438 55 V N 1.736 121.667 119.914 0.027 0.000 2.239 55 V HA -0.112 4.008 4.120 -0.000 0.000 0.242 55 V C 1.682 177.787 176.094 0.018 0.000 1.038 55 V CA 1.035 63.352 62.300 0.028 0.000 1.002 55 V CB -0.177 31.664 31.823 0.030 0.000 0.641 55 V HN 0.161 nan 8.190 nan 0.000 0.449 56 I N 0.546 121.125 120.570 0.015 0.000 2.813 56 I HA -0.022 4.148 4.170 -0.000 0.000 0.287 56 I C 0.685 176.803 176.117 0.002 0.000 1.196 56 I CA 0.467 61.771 61.300 0.007 0.000 1.421 56 I CB -0.022 37.984 38.000 0.009 0.000 1.365 56 I HN 0.502 nan 8.210 nan 0.000 0.591 57 E N 4.977 125.174 120.200 -0.006 0.000 2.273 57 E HA -0.207 4.143 4.350 -0.000 0.000 0.177 57 E C -0.606 175.989 176.600 -0.010 0.000 1.511 57 E CA 0.237 56.631 56.400 -0.010 0.000 0.675 57 E CB -0.514 29.183 29.700 -0.004 0.000 1.094 57 E HN 0.388 nan 8.360 nan 0.000 0.348 58 K N -0.185 120.204 120.400 -0.017 0.000 2.665 58 K HA 0.055 4.375 4.320 -0.000 0.000 0.194 58 K C -0.027 176.552 176.600 -0.034 0.000 1.135 58 K CA 0.349 56.627 56.287 -0.015 0.000 1.089 58 K CB 0.696 33.194 32.500 -0.002 0.000 0.817 58 K HN 0.450 nan 8.250 nan 0.000 0.506 59 T N -0.008 114.516 114.554 -0.051 0.000 2.946 59 T HA 0.106 4.456 4.350 -0.000 0.000 0.312 59 T C 0.686 175.336 174.700 -0.084 0.000 1.066 59 T CA -0.092 61.958 62.100 -0.083 0.000 1.138 59 T CB 0.722 69.538 68.868 -0.087 0.000 1.014 59 T HN -0.040 nan 8.240 nan 0.000 0.544 60 N N 1.494 120.122 118.700 -0.119 0.000 2.327 60 N HA 0.283 5.023 4.740 -0.000 0.000 0.257 60 N C -0.165 175.254 175.510 -0.152 0.000 1.281 60 N CA -0.473 52.507 53.050 -0.117 0.000 0.942 60 N CB 0.385 38.785 38.487 -0.144 0.000 1.199 60 N HN 0.888 nan 8.380 nan 0.000 0.532 61 E N 0.141 120.226 120.200 -0.192 0.000 2.260 61 E HA 0.263 4.612 4.350 -0.000 0.000 0.266 61 E C -1.314 174.957 176.600 -0.549 0.000 0.887 61 E CA -0.710 55.487 56.400 -0.337 0.000 0.777 61 E CB 0.751 30.322 29.700 -0.215 0.000 1.205 61 E HN 0.181 nan 8.360 nan 0.000 0.414 62 K N 3.707 123.693 120.400 -0.690 0.000 2.375 62 K HA 0.444 4.764 4.320 -0.000 0.000 0.249 62 K C -0.717 175.360 176.600 -0.871 0.000 0.942 62 K CA -0.506 55.408 56.287 -0.621 0.000 0.806 62 K CB 1.354 33.679 32.500 -0.291 0.000 1.227 62 K HN 0.422 nan 8.250 nan 0.000 0.430 63 F N -0.255 119.706 119.950 0.020 0.000 2.123 63 F HA 0.183 4.710 4.527 -0.000 0.000 0.207 63 F C 0.619 176.469 175.800 0.084 0.000 1.198 63 F CA -0.277 57.749 58.000 0.044 0.000 1.265 63 F CB -0.263 38.766 39.000 0.048 0.000 1.722 63 F HN 0.449 nan 8.300 nan 0.000 0.351 64 H N 1.325 120.523 119.070 0.213 0.000 2.742 64 H HA 0.364 4.920 4.556 -0.000 0.000 0.302 64 H C -0.522 174.846 175.328 0.066 0.000 1.069 64 H CA -0.061 56.049 56.048 0.104 0.000 1.446 64 H CB 0.517 30.331 29.762 0.087 0.000 1.462 64 H HN 0.310 nan 8.280 nan 0.000 0.499 65 Q N 3.341 122.959 119.800 -0.303 0.000 3.198 65 Q HA 0.443 4.783 4.340 -0.000 0.000 0.224 65 Q C -0.063 175.735 176.000 -0.337 0.000 1.112 65 Q CA -0.901 54.764 55.803 -0.230 0.000 0.592 65 Q CB 1.044 29.710 28.738 -0.119 0.000 4.128 65 Q HN 0.717 nan 8.270 nan 0.000 0.328 66 I N -1.793 118.678 120.570 -0.166 0.000 3.076 66 I HA 0.498 4.668 4.170 -0.000 0.000 0.313 66 I C -0.224 175.843 176.117 -0.082 0.000 1.053 66 I CA -1.106 60.132 61.300 -0.104 0.000 1.048 66 I CB 1.099 39.099 38.000 0.000 0.000 1.264 66 I HN 0.226 nan 8.210 nan 0.000 0.498 67 E N 1.617 121.802 120.200 -0.025 0.000 2.349 67 E HA 0.283 4.633 4.350 -0.000 0.000 0.265 67 E C -0.541 176.000 176.600 -0.098 0.000 1.064 67 E CA -0.225 56.116 56.400 -0.099 0.000 0.886 67 E CB 1.610 31.235 29.700 -0.126 0.000 1.036 67 E HN 0.571 nan 8.360 nan 0.000 0.413 68 K N 0.559 120.794 120.400 -0.275 0.000 2.517 68 K HA 0.214 4.533 4.320 -0.000 0.000 0.210 68 K C -0.144 176.262 176.600 -0.322 0.000 1.166 68 K CA 0.063 56.262 56.287 -0.146 0.000 1.030 68 K CB 1.199 33.675 32.500 -0.040 0.000 0.974 68 K HN 0.337 nan 8.250 nan 0.000 0.585 69 E N 0.314 120.050 120.200 -0.773 0.000 2.317 69 E HA 0.460 4.810 4.350 -0.000 0.000 0.270 69 E C -1.409 174.558 176.600 -1.056 0.000 0.885 69 E CA -0.788 55.269 56.400 -0.571 0.000 0.760 69 E CB 1.744 31.298 29.700 -0.243 0.000 1.227 69 E HN -0.150 nan 8.360 nan 0.000 0.434 70 F N 0.234 120.191 119.950 0.013 0.000 2.565 70 F HA 0.192 4.719 4.527 -0.000 0.000 0.313 70 F C 1.213 177.021 175.800 0.013 0.000 1.091 70 F CA -0.694 57.314 58.000 0.014 0.000 0.915 70 F CB 1.895 40.904 39.000 0.015 0.000 1.208 70 F HN 0.436 nan 8.300 nan 0.000 0.453 71 S N -0.660 115.125 115.700 0.141 0.000 2.406 71 S HA 0.167 4.637 4.470 -0.000 0.000 0.224 71 S C 0.205 174.862 174.600 0.095 0.000 1.030 71 S CA 0.374 58.626 58.200 0.088 0.000 0.958 71 S CB -0.041 63.191 63.200 0.053 0.000 0.811 71 S HN 0.582 nan 8.310 nan 0.000 0.489 72 E N 0.324 120.593 120.200 0.116 0.000 2.299 72 E HA 0.635 4.984 4.350 -0.000 0.000 0.265 72 E C -1.338 175.305 176.600 0.071 0.000 0.911 72 E CA -0.777 55.670 56.400 0.079 0.000 0.789 72 E CB 2.043 31.778 29.700 0.058 0.000 1.246 72 E HN 0.006 nan 8.360 nan 0.000 0.427 73 V N 2.482 122.417 119.914 0.036 0.000 2.572 73 V HA 0.057 4.176 4.120 -0.000 0.000 0.291 73 V C 0.504 176.593 176.094 -0.008 0.000 1.039 73 V CA 0.900 63.203 62.300 0.005 0.000 1.055 73 V CB 0.880 32.704 31.823 0.002 0.000 0.969 73 V HN 0.692 nan 8.190 nan 0.000 0.482 74 E N 3.008 123.183 120.200 -0.042 0.000 2.441 74 E HA 0.397 4.747 4.350 -0.000 0.000 0.207 74 E C 0.890 177.458 176.600 -0.053 0.000 0.803 74 E CA 0.547 56.922 56.400 -0.042 0.000 1.240 74 E CB 1.195 30.863 29.700 -0.054 0.000 1.233 74 E HN 0.957 nan 8.360 nan 0.000 0.590 75 G N 1.501 110.254 108.800 -0.078 0.000 2.460 75 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.207 75 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.207 75 G C 0.423 175.275 174.900 -0.081 0.000 1.170 75 G CA 0.038 45.098 45.100 -0.068 0.000 1.151 75 G HN 0.112 nan 8.290 nan 0.000 0.575 76 R N -0.147 120.316 120.500 -0.062 0.000 2.134 76 R HA -0.190 4.150 4.340 -0.000 0.000 0.248 76 R C 2.663 178.922 176.300 -0.068 0.000 1.143 76 R CA 2.642 58.705 56.100 -0.062 0.000 0.957 76 R CB -0.439 29.833 30.300 -0.047 0.000 0.867 76 R HN 0.509 nan 8.270 nan 0.000 0.441 77 I N 0.522 121.053 120.570 -0.066 0.000 2.193 77 I HA -0.212 3.958 4.170 -0.000 0.000 0.240 77 I C 2.536 178.586 176.117 -0.113 0.000 1.084 77 I CA 1.295 62.558 61.300 -0.061 0.000 1.365 77 I CB -1.658 36.321 38.000 -0.035 0.000 1.064 77 I HN 0.379 nan 8.210 nan 0.000 0.410 78 Q N 0.788 120.467 119.800 -0.202 0.000 2.181 78 Q HA -0.238 4.102 4.340 -0.000 0.000 0.205 78 Q C 1.688 177.499 176.000 -0.315 0.000 0.980 78 Q CA 1.732 57.272 55.803 -0.437 0.000 0.862 78 Q CB 0.105 28.467 28.738 -0.627 0.000 0.905 78 Q HN 0.431 nan 8.270 nan 0.000 0.429 79 D N 0.403 120.696 120.400 -0.177 0.000 2.084 79 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 79 D C 1.871 178.151 176.300 -0.033 0.000 0.990 79 D CA 0.875 54.817 54.000 -0.097 0.000 0.826 79 D CB -0.291 40.459 40.800 -0.084 0.000 0.971 79 D HN 0.226 nan 8.370 nan 0.000 0.453 80 L N 1.410 122.610 121.223 -0.040 0.000 2.017 80 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 80 L C 1.989 178.898 176.870 0.066 0.000 1.073 80 L CA 1.785 56.636 54.840 0.019 0.000 0.745 80 L CB -0.531 41.525 42.059 -0.006 0.000 0.894 80 L HN -0.013 nan 8.230 nan 0.000 0.432 81 E N -0.691 119.517 120.200 0.013 0.000 2.118 81 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 81 E C 2.136 178.796 176.600 0.100 0.000 0.992 81 E CA 1.546 57.983 56.400 0.063 0.000 0.804 81 E CB -0.064 29.683 29.700 0.079 0.000 0.741 81 E HN 0.509 nan 8.360 nan 0.000 0.458 82 K N -0.303 120.127 120.400 0.049 0.000 2.062 82 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 82 K C 2.059 178.730 176.600 0.118 0.000 1.051 82 K CA 0.892 57.237 56.287 0.097 0.000 0.941 82 K CB -0.190 32.338 32.500 0.046 0.000 0.719 82 K HN 0.131 nan 8.250 nan 0.000 0.440 83 Y N 1.790 122.091 120.300 0.000 0.000 2.145 83 Y HA -0.272 4.278 4.550 -0.000 0.000 0.286 83 Y C 2.098 178.009 175.900 0.018 0.000 1.145 83 Y CA 1.108 59.211 58.100 0.005 0.000 1.148 83 Y CB -0.333 38.122 38.460 -0.008 0.000 0.981 83 Y HN -0.254 nan 8.280 nan 0.000 0.507 84 V N 0.367 120.365 119.914 0.140 0.000 2.231 84 V HA -0.351 3.769 4.120 -0.000 0.000 0.248 84 V C 2.345 178.442 176.094 0.005 0.000 1.054 84 V CA 2.410 64.746 62.300 0.060 0.000 1.015 84 V CB -0.735 31.138 31.823 0.084 0.000 0.638 84 V HN 0.383 nan 8.190 nan 0.000 0.444 85 E N 0.303 120.525 120.200 0.036 0.000 2.051 85 E HA -0.255 4.095 4.350 -0.000 0.000 0.192 85 E C 1.835 178.436 176.600 0.002 0.000 0.991 85 E CA 1.856 58.276 56.400 0.034 0.000 0.799 85 E CB -0.495 29.241 29.700 0.060 0.000 0.748 85 E HN 0.677 nan 8.360 nan 0.000 0.449 86 D N -1.293 119.088 120.400 -0.031 0.000 2.123 86 D HA -0.141 4.499 4.640 -0.000 0.000 0.196 86 D C 1.715 177.942 176.300 -0.121 0.000 0.992 86 D CA 1.955 55.916 54.000 -0.064 0.000 0.833 86 D CB -0.340 40.416 40.800 -0.074 0.000 0.954 86 D HN 0.194 nan 8.370 nan 0.000 0.455 87 T N -0.289 114.123 114.554 -0.236 0.000 2.759 87 T HA -0.188 4.162 4.350 -0.000 0.000 0.269 87 T C 1.781 176.421 174.700 -0.101 0.000 1.042 87 T CA 1.580 63.529 62.100 -0.252 0.000 1.140 87 T CB -0.262 68.400 68.868 -0.342 0.000 0.864 87 T HN 0.257 nan 8.240 nan 0.000 0.455 88 K N 0.830 121.213 120.400 -0.028 0.000 2.025 88 K HA 0.011 4.331 4.320 -0.000 0.000 0.207 88 K C 2.211 178.906 176.600 0.159 0.000 1.049 88 K CA 1.203 57.537 56.287 0.079 0.000 0.933 88 K CB -0.310 32.267 32.500 0.129 0.000 0.714 88 K HN 0.284 nan 8.250 nan 0.000 0.438 89 I N 1.541 122.181 120.570 0.117 0.000 2.226 89 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 89 I C 1.650 177.839 176.117 0.120 0.000 1.100 89 I CA 1.280 62.665 61.300 0.142 0.000 1.374 89 I CB -0.369 37.677 38.000 0.077 0.000 1.057 89 I HN 0.251 nan 8.210 nan 0.000 0.413 90 D N 0.886 121.313 120.400 0.045 0.000 2.117 90 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 90 D C 2.338 178.658 176.300 0.033 0.000 0.982 90 D CA 1.174 55.194 54.000 0.033 0.000 0.828 90 D CB -0.243 40.548 40.800 -0.015 0.000 0.967 90 D HN 0.268 nan 8.370 nan 0.000 0.464 91 L N -1.029 120.172 121.223 -0.037 0.000 2.093 91 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 91 L C 2.274 179.034 176.870 -0.184 0.000 1.085 91 L CA 0.917 55.677 54.840 -0.134 0.000 0.755 91 L CB -0.283 41.635 42.059 -0.235 0.000 0.904 91 L HN 0.134 nan 8.230 nan 0.000 0.435 92 W N -0.282 121.040 121.300 0.037 0.000 2.388 92 W HA -0.150 4.510 4.660 -0.000 0.000 0.294 92 W C 2.819 179.364 176.519 0.042 0.000 1.212 92 W CA 1.234 58.600 57.345 0.035 0.000 1.271 92 W CB -0.162 29.302 29.460 0.008 0.000 1.126 92 W HN 0.002 nan 8.180 nan 0.000 0.535 93 S N -0.949 114.882 115.700 0.218 0.000 2.402 93 S HA -0.253 4.217 4.470 -0.000 0.000 0.229 93 S C 1.398 176.057 174.600 0.098 0.000 1.021 93 S CA 1.257 59.543 58.200 0.143 0.000 0.974 93 S CB -0.829 62.433 63.200 0.103 0.000 0.800 93 S HN 0.397 nan 8.310 nan 0.000 0.484 94 Y N 3.158 123.450 120.300 -0.013 0.000 2.181 94 Y HA -0.182 4.368 4.550 -0.000 0.000 0.288 94 Y C 1.970 177.845 175.900 -0.042 0.000 1.146 94 Y CA 1.559 59.635 58.100 -0.039 0.000 1.164 94 Y CB -0.512 37.902 38.460 -0.076 0.000 0.982 94 Y HN 0.142 nan 8.280 nan 0.000 0.515 95 N N 0.524 119.272 118.700 0.080 0.000 2.061 95 N HA -0.223 4.517 4.740 -0.000 0.000 0.193 95 N C 1.951 177.462 175.510 0.003 0.000 1.030 95 N CA 1.789 54.841 53.050 0.004 0.000 0.856 95 N CB -0.818 37.593 38.487 -0.127 0.000 1.023 95 N HN 0.545 nan 8.380 nan 0.000 0.424 96 A N 0.610 123.471 122.820 0.069 0.000 1.855 96 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 96 A C 2.213 179.778 177.584 -0.032 0.000 1.191 96 A CA 1.739 53.809 52.037 0.055 0.000 0.613 96 A CB -0.777 18.275 19.000 0.087 0.000 0.829 96 A HN 0.309 nan 8.150 nan 0.000 0.442 97 E N -0.282 119.867 120.200 -0.085 0.000 2.049 97 E HA -0.222 4.128 4.350 -0.000 0.000 0.198 97 E C 1.810 178.303 176.600 -0.178 0.000 1.007 97 E CA 1.618 57.940 56.400 -0.130 0.000 0.809 97 E CB -0.451 29.148 29.700 -0.168 0.000 0.749 97 E HN 0.380 nan 8.360 nan 0.000 0.450 98 L N 0.035 121.071 121.223 -0.313 0.000 2.042 98 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 98 L C 2.257 179.052 176.870 -0.125 0.000 1.076 98 L CA 1.648 56.321 54.840 -0.279 0.000 0.749 98 L CB -0.800 41.010 42.059 -0.415 0.000 0.893 98 L HN 0.388 nan 8.230 nan 0.000 0.432 99 L N -1.422 119.752 121.223 -0.082 0.000 2.017 99 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 99 L C 2.398 179.260 176.870 -0.014 0.000 1.073 99 L CA 1.804 56.629 54.840 -0.025 0.000 0.745 99 L CB -0.746 41.318 42.059 0.009 0.000 0.894 99 L HN 0.085 nan 8.230 nan 0.000 0.432 100 V N -0.010 119.893 119.914 -0.020 0.000 2.343 100 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 100 V C 2.764 178.851 176.094 -0.011 0.000 1.051 100 V CA 1.553 63.847 62.300 -0.008 0.000 1.036 100 V CB -1.121 30.695 31.823 -0.012 0.000 0.654 100 V HN 0.634 nan 8.190 nan 0.000 0.451 101 A N -0.095 122.706 122.820 -0.033 0.000 1.851 101 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 101 A C 2.185 179.767 177.584 -0.003 0.000 1.195 101 A CA 2.062 54.083 52.037 -0.027 0.000 0.622 101 A CB -0.658 18.311 19.000 -0.052 0.000 0.831 101 A HN 0.483 nan 8.150 nan 0.000 0.444 102 L N -0.694 120.525 121.223 -0.006 0.000 2.046 102 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 102 L C 2.737 179.642 176.870 0.058 0.000 1.077 102 L CA 1.425 56.277 54.840 0.019 0.000 0.747 102 L CB -0.624 41.435 42.059 0.001 0.000 0.896 102 L HN 0.364 nan 8.230 nan 0.000 0.432 103 E N 0.293 120.522 120.200 0.049 0.000 2.058 103 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 103 E C 1.992 178.655 176.600 0.106 0.000 0.997 103 E CA 1.253 57.706 56.400 0.090 0.000 0.801 103 E CB -0.397 29.340 29.700 0.061 0.000 0.746 103 E HN 0.501 nan 8.360 nan 0.000 0.450 104 N N 0.857 119.591 118.700 0.056 0.000 2.188 104 N HA -0.161 4.579 4.740 -0.000 0.000 0.184 104 N C 1.859 177.391 175.510 0.036 0.000 1.018 104 N CA 0.937 54.008 53.050 0.035 0.000 0.858 104 N CB -0.377 38.116 38.487 0.011 0.000 0.989 104 N HN 0.145 nan 8.380 nan 0.000 0.426 105 Q N 0.279 120.110 119.800 0.051 0.000 2.084 105 Q HA -0.127 4.212 4.340 -0.000 0.000 0.202 105 Q C 2.038 178.087 176.000 0.081 0.000 0.978 105 Q CA 1.431 57.265 55.803 0.052 0.000 0.844 105 Q CB -0.389 28.382 28.738 0.056 0.000 0.898 105 Q HN 0.557 nan 8.270 nan 0.000 0.426 106 H N -1.245 117.840 119.070 0.026 0.000 2.353 106 H HA -0.080 4.476 4.556 -0.000 0.000 0.300 106 H C 1.368 176.723 175.328 0.045 0.000 1.090 106 H CA 1.793 57.864 56.048 0.039 0.000 1.327 106 H CB 0.276 30.058 29.762 0.034 0.000 1.383 106 H HN 0.324 nan 8.280 nan 0.000 0.508 107 T N 1.406 115.901 114.554 -0.098 0.000 2.746 107 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 107 T C 2.282 176.924 174.700 -0.095 0.000 1.039 107 T CA 1.303 63.334 62.100 -0.116 0.000 1.142 107 T CB -0.126 68.742 68.868 -0.001 0.000 0.866 107 T HN 0.290 nan 8.240 nan 0.000 0.444 108 I N 1.242 121.779 120.570 -0.055 0.000 2.163 108 I HA -0.164 4.006 4.170 -0.000 0.000 0.240 108 I C 2.324 178.426 176.117 -0.025 0.000 1.081 108 I CA 1.253 62.530 61.300 -0.038 0.000 1.353 108 I CB -0.371 37.615 38.000 -0.025 0.000 1.054 108 I HN 0.133 nan 8.210 nan 0.000 0.407 109 D N 0.883 121.277 120.400 -0.011 0.000 2.144 109 D HA -0.170 4.470 4.640 -0.000 0.000 0.199 109 D C 2.140 178.440 176.300 0.001 0.000 0.984 109 D CA 1.021 55.064 54.000 0.071 0.000 0.834 109 D CB -0.251 40.623 40.800 0.124 0.000 0.955 109 D HN 0.337 nan 8.370 nan 0.000 0.465 110 L N 1.031 122.158 121.223 -0.160 0.000 1.976 110 L HA -0.184 4.155 4.340 -0.000 0.000 0.209 110 L C 2.386 179.181 176.870 -0.126 0.000 1.071 110 L CA 2.272 56.984 54.840 -0.214 0.000 0.746 110 L CB -0.865 40.981 42.059 -0.355 0.000 0.890 110 L HN 0.101 nan 8.230 nan 0.000 0.432 111 T N -3.577 110.960 114.554 -0.028 0.000 2.929 111 T HA -0.228 4.122 4.350 -0.000 0.000 0.271 111 T C 1.634 176.360 174.700 0.044 0.000 1.085 111 T CA 1.280 63.446 62.100 0.110 0.000 1.125 111 T CB -0.568 68.401 68.868 0.168 0.000 0.874 111 T HN 0.484 nan 8.240 nan 0.000 0.494 112 D N 1.463 121.844 120.400 -0.032 0.000 2.097 112 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 112 D C 2.408 178.602 176.300 -0.177 0.000 0.984 112 D CA 1.554 55.527 54.000 -0.044 0.000 0.826 112 D CB -0.588 40.255 40.800 0.070 0.000 0.973 112 D HN 0.447 nan 8.370 nan 0.000 0.460 113 S N -0.157 115.298 115.700 -0.407 0.000 2.374 113 S HA -0.182 4.288 4.470 -0.000 0.000 0.227 113 S C 1.742 176.062 174.600 -0.467 0.000 1.037 113 S CA 1.319 59.013 58.200 -0.844 0.000 1.024 113 S CB -0.309 62.268 63.200 -1.038 0.000 0.861 113 S HN 0.202 nan 8.310 nan 0.000 0.456 114 E N 0.390 120.382 120.200 -0.346 0.000 2.204 114 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 114 E C 1.857 178.104 176.600 -0.588 0.000 0.989 114 E CA 0.959 57.119 56.400 -0.400 0.000 0.824 114 E CB -0.404 29.090 29.700 -0.345 0.000 0.756 114 E HN 0.620 nan 8.360 nan 0.000 0.477 115 M N 1.457 120.761 119.600 -0.494 0.000 2.064 115 M HA -0.141 4.339 4.480 -0.000 0.000 0.260 115 M C 1.854 178.049 176.300 -0.176 0.000 1.073 115 M CA 1.757 56.807 55.300 -0.417 0.000 1.124 115 M CB -0.580 31.910 32.600 -0.183 0.000 1.326 115 M HN -0.057 nan 8.290 nan 0.000 0.410 116 N N -0.106 118.533 118.700 -0.102 0.000 2.132 116 N HA -0.214 4.526 4.740 -0.000 0.000 0.191 116 N C 1.473 177.052 175.510 0.114 0.000 1.015 116 N CA 1.948 55.051 53.050 0.088 0.000 0.864 116 N CB -0.098 38.442 38.487 0.088 0.000 1.006 116 N HN 0.455 nan 8.380 nan 0.000 0.430 117 K N -0.493 119.877 120.400 -0.050 0.000 2.032 117 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 117 K C 1.836 178.441 176.600 0.008 0.000 1.048 117 K CA 1.151 57.418 56.287 -0.033 0.000 0.927 117 K CB -0.358 32.070 32.500 -0.119 0.000 0.712 117 K HN 0.167 nan 8.250 nan 0.000 0.441 118 L N 0.830 122.024 121.223 -0.049 0.000 2.012 118 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 118 L C 2.014 178.940 176.870 0.094 0.000 1.073 118 L CA 1.573 56.399 54.840 -0.023 0.000 0.748 118 L CB -0.681 41.302 42.059 -0.128 0.000 0.891 118 L HN 0.093 nan 8.230 nan 0.000 0.431 119 F N 0.499 120.499 119.950 0.083 0.000 2.095 119 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 119 F C 2.421 178.367 175.800 0.243 0.000 1.104 119 F CA 2.017 60.161 58.000 0.240 0.000 1.232 119 F CB -0.131 39.044 39.000 0.292 0.000 0.987 119 F HN 0.193 nan 8.300 nan 0.000 0.475 120 E N 0.195 120.572 120.200 0.295 0.000 2.274 120 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 120 E C 2.082 178.706 176.600 0.040 0.000 0.996 120 E CA 0.764 57.272 56.400 0.180 0.000 0.840 120 E CB -0.300 29.513 29.700 0.189 0.000 0.772 120 E HN 0.494 nan 8.360 nan 0.000 0.491 121 K N 0.745 121.156 120.400 0.018 0.000 2.025 121 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 121 K C 2.064 178.608 176.600 -0.094 0.000 1.049 121 K CA 1.562 57.836 56.287 -0.021 0.000 0.933 121 K CB 0.075 32.574 32.500 -0.001 0.000 0.714 121 K HN -0.054 nan 8.250 nan 0.000 0.438 122 T N 0.837 115.304 114.554 -0.144 0.000 2.737 122 T HA -0.120 4.230 4.350 -0.000 0.000 0.265 122 T C 1.822 176.168 174.700 -0.591 0.000 1.038 122 T CA 1.108 63.000 62.100 -0.347 0.000 1.144 122 T CB -0.235 68.439 68.868 -0.323 0.000 0.866 122 T HN 0.287 nan 8.240 nan 0.000 0.434 123 R N 1.084 121.276 120.500 -0.513 0.000 2.096 123 R HA -0.129 4.211 4.340 -0.000 0.000 0.240 123 R C 2.502 178.678 176.300 -0.207 0.000 1.139 123 R CA 1.580 57.483 56.100 -0.329 0.000 0.952 123 R CB -0.126 30.215 30.300 0.069 0.000 0.854 123 R HN 0.344 nan 8.270 nan 0.000 0.436 124 R N -0.203 120.216 120.500 -0.134 0.000 2.148 124 R HA -0.084 4.256 4.340 -0.000 0.000 0.227 124 R C 2.454 178.681 176.300 -0.121 0.000 1.103 124 R CA 1.282 57.327 56.100 -0.092 0.000 0.983 124 R CB -0.074 30.200 30.300 -0.045 0.000 0.874 124 R HN 0.432 nan 8.270 nan 0.000 0.451 125 Q N 0.451 120.151 119.800 -0.167 0.000 2.083 125 Q HA -0.063 4.277 4.340 -0.000 0.000 0.198 125 Q C 1.990 177.922 176.000 -0.112 0.000 0.969 125 Q CA 0.994 56.726 55.803 -0.118 0.000 0.838 125 Q CB 0.028 28.656 28.738 -0.184 0.000 0.900 125 Q HN 0.369 nan 8.270 nan 0.000 0.436 126 L N 0.531 121.568 121.223 -0.311 0.000 2.633 126 L HA -0.127 4.213 4.340 -0.000 0.000 0.235 126 L C 1.054 177.903 176.870 -0.036 0.000 1.163 126 L CA 0.090 54.767 54.840 -0.272 0.000 0.859 126 L CB -0.298 41.474 42.059 -0.478 0.000 0.973 126 L HN 0.210 nan 8.230 nan 0.000 0.451 127 R N 0.523 120.967 120.500 -0.094 0.000 3.546 127 R HA -0.294 4.046 4.340 -0.000 0.000 0.564 127 R C 1.109 177.414 176.300 0.008 0.000 0.241 127 R CA 2.080 58.105 56.100 -0.125 0.000 1.740 127 R CB -1.105 28.916 30.300 -0.465 0.000 0.853 127 R HN 0.251 nan 8.270 nan 0.000 0.621 128 E N 1.513 121.759 120.200 0.077 0.000 2.444 128 E HA 0.090 4.440 4.350 -0.000 0.000 0.191 128 E C 0.715 177.418 176.600 0.172 0.000 1.041 128 E CA -0.010 56.469 56.400 0.133 0.000 0.883 128 E CB -0.091 29.703 29.700 0.157 0.000 1.024 128 E HN 0.322 nan 8.360 nan 0.000 0.470 129 N N 0.761 119.594 118.700 0.221 0.000 2.353 129 N HA 0.088 4.828 4.740 -0.000 0.000 0.185 129 N C 0.146 175.817 175.510 0.268 0.000 1.098 129 N CA 0.210 53.445 53.050 0.308 0.000 0.872 129 N CB 0.868 39.632 38.487 0.463 0.000 0.970 129 N HN 0.047 nan 8.380 nan 0.000 0.467 130 A N -0.136 122.809 122.820 0.209 0.000 2.572 130 A HA 0.638 4.958 4.320 -0.000 0.000 0.295 130 A C -1.155 176.606 177.584 0.295 0.000 1.072 130 A CA -0.655 51.530 52.037 0.247 0.000 0.691 130 A CB 1.883 20.933 19.000 0.084 0.000 1.291 130 A HN 0.020 nan 8.150 nan 0.000 0.404 131 E N 0.426 120.840 120.200 0.357 0.000 2.256 131 E HA 0.359 4.709 4.350 -0.000 0.000 0.267 131 E C -1.078 175.630 176.600 0.180 0.000 0.892 131 E CA -0.634 55.938 56.400 0.287 0.000 0.775 131 E CB 2.462 32.384 29.700 0.369 0.000 1.207 131 E HN 0.681 nan 8.360 nan 0.000 0.420 132 E N 2.885 123.144 120.200 0.097 0.000 2.259 132 E HA 0.074 4.424 4.350 -0.000 0.000 0.281 132 E C 0.358 176.920 176.600 -0.063 0.000 1.037 132 E CA 0.006 56.364 56.400 -0.069 0.000 0.854 132 E CB 0.784 30.421 29.700 -0.105 0.000 1.051 132 E HN 0.535 nan 8.360 nan 0.000 0.409 133 M N 2.766 122.311 119.600 -0.092 0.000 2.200 133 M HA 0.066 4.546 4.480 -0.000 0.000 0.265 133 M C 1.333 177.584 176.300 -0.081 0.000 1.066 133 M CA 1.523 56.788 55.300 -0.058 0.000 1.127 133 M CB 0.262 32.839 32.600 -0.038 0.000 1.379 133 M HN 0.897 nan 8.290 nan 0.000 0.420 134 G N 0.614 109.327 108.800 -0.145 0.000 2.163 134 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.213 134 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.213 134 G C -0.038 174.780 174.900 -0.136 0.000 0.991 134 G CA 0.319 45.295 45.100 -0.207 0.000 0.653 134 G HN 0.553 nan 8.290 nan 0.000 0.518 135 N N -0.110 118.564 118.700 -0.043 0.000 2.291 135 N HA 0.471 5.211 4.740 -0.000 0.000 0.244 135 N C 1.412 177.007 175.510 0.140 0.000 1.216 135 N CA 0.362 53.452 53.050 0.067 0.000 0.879 135 N CB 0.380 38.901 38.487 0.057 0.000 1.167 135 N HN 1.502 nan 8.380 nan 0.000 0.515 136 G N -0.789 108.084 108.800 0.121 0.000 2.175 136 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.244 136 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.244 136 G C -0.162 174.921 174.900 0.306 0.000 0.982 136 G CA 0.135 45.411 45.100 0.294 0.000 0.641 136 G HN 0.474 nan 8.290 nan 0.000 0.527 137 C N 0.449 119.811 119.300 0.103 0.000 2.391 137 C HA 0.824 5.284 4.460 -0.000 0.000 0.339 137 C C 0.047 174.943 174.990 -0.158 0.000 1.205 137 C CA -0.945 58.112 59.018 0.065 0.000 1.937 137 C CB 0.489 28.286 27.740 0.094 0.000 2.341 137 C HN 0.276 nan 8.230 nan 0.000 0.516 138 F N 1.531 121.519 119.950 0.064 0.000 2.443 138 F HA 0.439 4.966 4.527 -0.000 0.000 0.335 138 F C 0.503 176.255 175.800 -0.081 0.000 1.104 138 F CA -0.506 57.482 58.000 -0.020 0.000 1.013 138 F CB 1.068 40.011 39.000 -0.095 0.000 1.136 138 F HN 0.424 nan 8.300 nan 0.000 0.470 139 K N 5.283 125.693 120.400 0.017 0.000 2.292 139 K HA 0.419 4.739 4.320 -0.000 0.000 0.270 139 K C -0.719 175.688 176.600 -0.322 0.000 1.062 139 K CA -0.288 55.872 56.287 -0.213 0.000 0.916 139 K CB 0.327 32.597 32.500 -0.384 0.000 1.166 139 K HN 0.664 nan 8.250 nan 0.000 0.458 140 I N 5.414 125.827 120.570 -0.261 0.000 2.421 140 I HA -0.025 4.145 4.170 -0.000 0.000 0.291 140 I C -0.149 175.759 176.117 -0.349 0.000 1.089 140 I CA -0.225 60.892 61.300 -0.304 0.000 1.354 140 I CB 0.185 37.941 38.000 -0.406 0.000 1.413 140 I HN 0.607 nan 8.210 nan 0.000 0.513 141 Y N 6.381 126.595 120.300 -0.142 0.000 2.994 141 Y HA 0.111 4.661 4.550 -0.000 0.000 0.393 141 Y C 0.321 176.261 175.900 0.067 0.000 1.118 141 Y CA -0.348 57.725 58.100 -0.045 0.000 1.906 141 Y CB -0.887 37.557 38.460 -0.026 0.000 1.925 141 Y HN 0.660 nan 8.280 nan 0.000 0.446 142 H N -3.084 116.085 119.070 0.165 0.000 2.969 142 H HA 0.365 4.920 4.556 -0.000 0.000 0.304 142 H C -1.400 174.017 175.328 0.148 0.000 1.400 142 H CA -1.827 54.326 56.048 0.176 0.000 1.182 142 H CB 0.562 30.474 29.762 0.250 0.000 1.865 142 H HN -0.074 nan 8.280 nan 0.000 0.512 143 K N 0.689 121.328 120.400 0.397 0.000 2.416 143 K HA 0.389 4.709 4.320 -0.000 0.000 0.283 143 K C -0.988 175.877 176.600 0.442 0.000 1.037 143 K CA 0.060 56.520 56.287 0.289 0.000 0.995 143 K CB 0.402 33.019 32.500 0.195 0.000 0.938 143 K HN 0.587 nan 8.250 nan 0.000 0.475 144 c N 5.801 124.545 118.600 0.241 0.000 2.801 144 c HA 0.181 4.750 4.570 -0.000 0.000 0.296 144 c C -0.587 173.583 174.090 0.133 0.000 1.054 144 c CA -1.083 55.386 56.329 0.233 0.000 1.442 144 c CB -1.007 41.561 42.510 0.096 0.000 1.860 144 c HN 0.946 nan 8.230 nan 0.000 0.459 145 D N 3.368 123.851 120.400 0.137 0.000 2.369 145 D HA 0.048 4.688 4.640 -0.000 0.000 0.241 145 D C 0.988 177.320 176.300 0.053 0.000 1.271 145 D CA -0.147 53.909 54.000 0.094 0.000 0.942 145 D CB 0.635 41.485 40.800 0.082 0.000 1.129 145 D HN 0.372 nan 8.370 nan 0.000 0.476 146 N N -0.400 118.332 118.700 0.054 0.000 2.192 146 N HA -0.143 4.597 4.740 -0.000 0.000 0.188 146 N C 1.567 177.047 175.510 -0.050 0.000 1.013 146 N CA 1.745 54.791 53.050 -0.007 0.000 0.863 146 N CB -0.596 37.928 38.487 0.061 0.000 0.990 146 N HN 0.613 nan 8.380 nan 0.000 0.430 147 A N -0.177 122.643 122.820 0.001 0.000 1.968 147 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 147 A C 2.601 180.193 177.584 0.013 0.000 1.169 147 A CA 1.162 53.202 52.037 0.004 0.000 0.638 147 A CB -1.041 17.974 19.000 0.025 0.000 0.812 147 A HN 0.497 nan 8.150 nan 0.000 0.446 148 c N -0.295 118.335 118.600 0.049 0.000 2.453 148 c HA -0.039 4.531 4.570 -0.000 0.000 0.277 148 c C 2.425 176.509 174.090 -0.010 0.000 1.262 148 c CA 1.066 57.454 56.329 0.098 0.000 1.718 148 c CB -1.087 41.542 42.510 0.199 0.000 2.031 148 c HN 0.548 nan 8.230 nan 0.000 0.480 149 I N 1.529 122.027 120.570 -0.121 0.000 2.264 149 I HA -0.138 4.032 4.170 -0.000 0.000 0.248 149 I C 2.523 178.456 176.117 -0.307 0.000 1.111 149 I CA 2.085 63.208 61.300 -0.296 0.000 1.382 149 I CB -1.640 36.016 38.000 -0.573 0.000 1.060 149 I HN 0.529 nan 8.210 nan 0.000 0.418 150 E N 1.592 121.665 120.200 -0.211 0.000 2.072 150 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 150 E C 2.249 178.770 176.600 -0.133 0.000 0.985 150 E CA 1.857 58.153 56.400 -0.174 0.000 0.801 150 E CB -0.211 29.432 29.700 -0.095 0.000 0.750 150 E HN 0.493 nan 8.360 nan 0.000 0.452 151 S N 0.023 115.686 115.700 -0.062 0.000 2.402 151 S HA -0.202 4.268 4.470 -0.000 0.000 0.233 151 S C 2.108 176.693 174.600 -0.026 0.000 1.030 151 S CA 1.359 59.558 58.200 -0.003 0.000 1.003 151 S CB -0.671 62.572 63.200 0.073 0.000 0.813 151 S HN 0.356 nan 8.310 nan 0.000 0.477 152 I N 1.765 122.260 120.570 -0.124 0.000 2.133 152 I HA -0.135 4.035 4.170 -0.000 0.000 0.238 152 I C 3.076 178.998 176.117 -0.325 0.000 1.074 152 I CA 1.267 62.401 61.300 -0.276 0.000 1.342 152 I CB -0.344 37.362 38.000 -0.491 0.000 1.053 152 I HN 0.208 nan 8.210 nan 0.000 0.404 153 R N 1.243 121.448 120.500 -0.491 0.000 2.119 153 R HA -0.219 4.121 4.340 -0.000 0.000 0.246 153 R C 1.183 177.404 176.300 -0.131 0.000 1.146 153 R CA 1.840 57.614 56.100 -0.542 0.000 0.962 153 R CB -0.773 29.209 30.300 -0.529 0.000 0.863 153 R HN 0.516 nan 8.270 nan 0.000 0.442 154 N N -0.477 118.170 118.700 -0.088 0.000 2.376 154 N HA 0.055 4.795 4.740 -0.000 0.000 0.249 154 N C 0.504 176.012 175.510 -0.003 0.000 1.140 154 N CA 0.478 53.520 53.050 -0.014 0.000 0.870 154 N CB 0.595 39.082 38.487 0.000 0.000 1.124 154 N HN 0.235 nan 8.380 nan 0.000 0.505 155 G N 0.146 108.937 108.800 -0.015 0.000 2.269 155 G HA2 -0.357 3.602 3.960 -0.000 0.000 0.277 155 G HA3 -0.357 3.602 3.960 -0.000 0.000 0.277 155 G C 0.709 175.629 174.900 0.033 0.000 1.008 155 G CA 1.167 46.270 45.100 0.006 0.000 0.774 155 G HN 0.754 nan 8.290 nan 0.000 0.511 156 T N -3.315 111.263 114.554 0.040 0.000 3.092 156 T HA 0.344 4.694 4.350 -0.000 0.000 0.258 156 T C 0.792 175.541 174.700 0.082 0.000 1.031 156 T CA 0.065 62.194 62.100 0.049 0.000 0.925 156 T CB 0.157 69.041 68.868 0.027 0.000 1.036 156 T HN 0.692 nan 8.240 nan 0.000 0.544 157 Y N 2.917 123.188 120.300 -0.047 0.000 2.650 157 Y HA 0.290 4.840 4.550 -0.000 0.000 0.331 157 Y C -0.121 175.776 175.900 -0.006 0.000 1.165 157 Y CA -0.638 57.428 58.100 -0.056 0.000 1.473 157 Y CB 0.252 38.639 38.460 -0.123 0.000 1.224 157 Y HN 0.081 nan 8.280 nan 0.000 0.533 158 D N 5.138 125.343 120.400 -0.323 0.000 2.396 158 D HA 0.039 4.679 4.640 -0.000 0.000 0.225 158 D C 0.707 176.726 176.300 -0.468 0.000 1.121 158 D CA -0.332 53.523 54.000 -0.242 0.000 0.853 158 D CB 0.288 41.001 40.800 -0.146 0.000 1.043 158 D HN 0.880 nan 8.370 nan 0.000 0.500 159 H N 1.815 120.702 119.070 -0.305 0.000 2.524 159 H HA 0.034 4.590 4.556 -0.000 0.000 0.282 159 H C 0.683 175.976 175.328 -0.058 0.000 1.016 159 H CA 0.866 56.794 56.048 -0.200 0.000 1.270 159 H CB 0.409 30.238 29.762 0.111 0.000 1.394 159 H HN 0.227 nan 8.280 nan 0.000 0.568 160 D N 0.918 120.799 120.400 -0.866 0.000 2.144 160 D HA -0.116 4.524 4.640 -0.000 0.000 0.200 160 D C 2.270 178.412 176.300 -0.264 0.000 0.978 160 D CA 1.281 54.947 54.000 -0.557 0.000 0.833 160 D CB 0.001 40.571 40.800 -0.384 0.000 0.961 160 D HN 0.363 nan 8.370 nan 0.000 0.470 161 V N 0.318 120.104 119.914 -0.213 0.000 2.380 161 V HA -0.249 3.871 4.120 -0.000 0.000 0.251 161 V C 1.463 177.400 176.094 -0.262 0.000 1.063 161 V CA 1.577 63.744 62.300 -0.221 0.000 1.055 161 V CB -0.631 31.051 31.823 -0.234 0.000 0.657 161 V HN 0.324 nan 8.190 nan 0.000 0.455 162 Y N -1.730 118.366 120.300 -0.340 0.000 2.584 162 Y HA 0.302 4.852 4.550 -0.000 0.000 0.254 162 Y C 2.137 177.940 175.900 -0.161 0.000 1.177 162 Y CA -0.430 57.463 58.100 -0.344 0.000 1.216 162 Y CB 0.040 38.061 38.460 -0.732 0.000 1.172 162 Y HN 0.015 nan 8.280 nan 0.000 0.529 163 R N 1.222 121.746 120.500 0.040 0.000 2.088 163 R HA -0.180 4.159 4.340 -0.000 0.000 0.232 163 R C 1.485 177.841 176.300 0.093 0.000 1.136 163 R CA 2.451 58.607 56.100 0.094 0.000 0.926 163 R CB -0.186 30.149 30.300 0.058 0.000 0.837 163 R HN 0.255 nan 8.270 nan 0.000 0.429 164 D N 0.002 120.429 120.400 0.044 0.000 2.158 164 D HA -0.228 4.412 4.640 -0.000 0.000 0.197 164 D C 1.702 178.042 176.300 0.067 0.000 0.995 164 D CA 1.380 55.409 54.000 0.049 0.000 0.846 164 D CB -0.189 40.620 40.800 0.016 0.000 0.941 164 D HN 0.485 nan 8.370 nan 0.000 0.456 165 E N 0.658 120.897 120.200 0.066 0.000 2.017 165 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 165 E C 2.097 178.793 176.600 0.160 0.000 0.997 165 E CA 1.048 57.508 56.400 0.101 0.000 0.804 165 E CB 0.002 29.763 29.700 0.101 0.000 0.757 165 E HN 0.142 nan 8.360 nan 0.000 0.448 166 A N 1.550 124.503 122.820 0.221 0.000 1.849 166 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 166 A C 2.296 179.943 177.584 0.105 0.000 1.202 166 A CA 1.776 53.969 52.037 0.260 0.000 0.629 166 A CB -1.109 18.100 19.000 0.348 0.000 0.834 166 A HN 0.359 nan 8.150 nan 0.000 0.447 167 L N -0.328 120.960 121.223 0.110 0.000 1.997 167 L HA -0.317 4.023 4.340 -0.000 0.000 0.216 167 L C 2.686 179.611 176.870 0.092 0.000 1.074 167 L CA 1.907 56.818 54.840 0.117 0.000 0.763 167 L CB -0.881 41.285 42.059 0.178 0.000 0.890 167 L HN 0.582 nan 8.230 nan 0.000 0.434 168 N N 0.410 119.166 118.700 0.093 0.000 2.037 168 N HA -0.241 4.499 4.740 -0.000 0.000 0.196 168 N C 1.531 177.065 175.510 0.039 0.000 1.034 168 N CA 1.928 55.027 53.050 0.082 0.000 0.861 168 N CB -0.209 38.322 38.487 0.074 0.000 1.039 168 N HN 0.445 nan 8.380 nan 0.000 0.427 169 N N 0.712 119.425 118.700 0.021 0.000 2.188 169 N HA -0.083 4.657 4.740 -0.000 0.000 0.184 169 N C 1.704 177.086 175.510 -0.213 0.000 1.018 169 N CA 0.676 53.731 53.050 0.009 0.000 0.858 169 N CB -0.154 38.420 38.487 0.146 0.000 0.989 169 N HN 0.345 nan 8.380 nan 0.000 0.426 170 R N -0.094 120.072 120.500 -0.557 0.000 2.148 170 R HA -0.026 4.314 4.340 -0.000 0.000 0.227 170 R C 0.123 175.771 176.300 -1.087 0.000 1.103 170 R CA 0.873 56.233 56.100 -1.233 0.000 0.983 170 R CB 0.017 29.364 30.300 -1.587 0.000 0.874 170 R HN 0.127 nan 8.270 nan 0.000 0.451 171 F N 0.681 120.554 119.950 -0.128 0.000 2.577 171 F HA 0.291 4.818 4.527 -0.000 0.000 0.342 171 F C -0.121 175.663 175.800 -0.026 0.000 1.479 171 F CA -0.865 57.096 58.000 -0.066 0.000 1.110 171 F CB 0.264 39.232 39.000 -0.054 0.000 1.306 171 F HN -0.221 nan 8.300 nan 0.000 0.554 172 Q N 0.616 120.469 119.800 0.088 0.000 2.443 172 Q HA 0.407 4.747 4.340 -0.000 0.000 0.232 172 Q C -0.507 175.539 176.000 0.077 0.000 1.026 172 Q CA -0.449 55.398 55.803 0.072 0.000 0.924 172 Q CB 1.706 30.474 28.738 0.050 0.000 1.256 172 Q HN 0.385 nan 8.270 nan 0.000 0.519 173 I N 0.407 121.012 120.570 0.060 0.000 2.525 173 I HA 0.158 4.328 4.170 -0.000 0.000 0.301 173 I C -0.660 175.481 176.117 0.041 0.000 0.992 173 I CA -0.614 60.716 61.300 0.049 0.000 1.162 173 I CB 1.548 39.572 38.000 0.040 0.000 1.332 173 I HN 0.388 nan 8.210 nan 0.000 0.458 174 K N 4.844 125.265 120.400 0.036 0.000 2.111 174 K HA 0.586 4.906 4.320 -0.000 0.000 0.249 174 K C -0.404 176.211 176.600 0.026 0.000 1.157 174 K CA 0.102 56.407 56.287 0.031 0.000 1.048 174 K CB -0.509 32.008 32.500 0.028 0.000 1.498 174 K HN 0.853 nan 8.250 nan 0.000 0.344 175 G N 0.000 108.816 108.800 0.026 0.000 5.446 175 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 175 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 175 G CA 0.000 45.113 45.100 0.022 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925