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 3gz2_1_B DATA FIRST_RESID 9 DATA SEQUENCE ESISTAVIDA INSGATLKDI NAIPDDMMDD IYSYAYDFYN KGRIEEAEVF DATA SEQUENCE FRFLCIYDFY NVDYIMGLAA IYQIKEQFQQ AADLYAVAFA LGKNDYTPVF DATA SEQUENCE HTGQCQLRLK APLKAKECFE LVIQHSNDEK LKIKAQSYLD AIQ 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.609 176.600 0.014 0.000 1.382 9 E CA 0.000 56.407 56.400 0.012 0.000 0.976 9 E CB 0.000 29.706 29.700 0.009 0.000 0.812 10 S N 1.717 117.426 115.700 0.016 0.000 3.074 10 S HA -0.135 4.337 4.470 0.003 0.000 0.359 10 S C 1.435 176.046 174.600 0.019 0.000 1.207 10 S CA 0.548 58.761 58.200 0.020 0.000 1.061 10 S CB -0.032 63.177 63.200 0.016 0.000 0.769 10 S HN 0.574 nan 8.310 nan 0.000 0.512 11 I N 4.504 125.094 120.570 0.033 0.000 2.356 11 I HA -0.254 3.918 4.170 0.003 0.000 0.259 11 I C 2.345 178.466 176.117 0.007 0.000 1.096 11 I CA 2.385 63.704 61.300 0.032 0.000 1.389 11 I CB -0.872 37.175 38.000 0.080 0.000 1.070 11 I HN 0.927 nan 8.210 nan 0.000 0.445 12 S N -1.103 114.603 115.700 0.010 0.000 2.368 12 S HA -0.189 4.283 4.470 0.003 0.000 0.224 12 S C 2.016 176.611 174.600 -0.008 0.000 1.029 12 S CA 1.984 60.186 58.200 0.002 0.000 0.988 12 S CB -0.562 62.641 63.200 0.005 0.000 0.838 12 S HN 0.678 nan 8.310 nan 0.000 0.462 13 T N 2.248 116.799 114.554 -0.006 0.000 2.708 13 T HA -0.029 4.323 4.350 0.003 0.000 0.266 13 T C 2.099 176.789 174.700 -0.017 0.000 1.037 13 T CA 1.417 63.511 62.100 -0.009 0.000 1.146 13 T CB -0.852 68.014 68.868 -0.004 0.000 0.865 13 T HN 0.537 nan 8.240 nan 0.000 0.435 14 A N 0.912 123.717 122.820 -0.024 0.000 1.917 14 A HA -0.101 4.221 4.320 0.003 0.000 0.219 14 A C 2.599 180.152 177.584 -0.051 0.000 1.182 14 A CA 1.626 53.635 52.037 -0.047 0.000 0.633 14 A CB -1.112 17.843 19.000 -0.074 0.000 0.819 14 A HN 0.361 nan 8.150 nan 0.000 0.448 15 V N 0.130 120.017 119.914 -0.044 0.000 2.244 15 V HA -0.251 3.871 4.120 0.003 0.000 0.244 15 V C 2.435 178.519 176.094 -0.017 0.000 1.042 15 V CA 1.945 64.235 62.300 -0.017 0.000 1.006 15 V CB -0.621 31.196 31.823 -0.011 0.000 0.641 15 V HN 0.582 nan 8.190 nan 0.000 0.446 16 I N 0.036 120.591 120.570 -0.025 0.000 2.151 16 I HA -0.298 3.874 4.170 0.003 0.000 0.243 16 I C 2.386 178.485 176.117 -0.029 0.000 1.080 16 I CA 1.848 63.128 61.300 -0.033 0.000 1.339 16 I CB -0.590 37.394 38.000 -0.026 0.000 1.039 16 I HN 0.424 nan 8.210 nan 0.000 0.409 17 D N 1.183 121.573 120.400 -0.017 0.000 2.108 17 D HA -0.214 4.428 4.640 0.003 0.000 0.190 17 D C 2.208 178.511 176.300 0.005 0.000 0.995 17 D CA 1.865 55.860 54.000 -0.008 0.000 0.834 17 D CB -0.307 40.489 40.800 -0.007 0.000 0.967 17 D HN 0.360 nan 8.370 nan 0.000 0.446 18 A N 0.861 123.694 122.820 0.023 0.000 2.009 18 A HA -0.226 4.096 4.320 0.003 0.000 0.222 18 A C 2.380 180.019 177.584 0.092 0.000 1.175 18 A CA 1.283 53.373 52.037 0.087 0.000 0.651 18 A CB -0.842 18.240 19.000 0.136 0.000 0.815 18 A HN 0.260 nan 8.150 nan 0.000 0.459 19 I N -0.314 120.238 120.570 -0.030 0.000 2.094 19 I HA -0.275 3.897 4.170 0.003 0.000 0.234 19 I C 2.314 178.391 176.117 -0.066 0.000 1.063 19 I CA 1.414 62.616 61.300 -0.163 0.000 1.328 19 I CB -0.665 37.216 38.000 -0.198 0.000 1.058 19 I HN 0.328 nan 8.210 nan 0.000 0.400 20 N N 0.640 119.315 118.700 -0.041 0.000 2.037 20 N HA -0.249 4.493 4.740 0.003 0.000 0.196 20 N C 1.962 177.476 175.510 0.006 0.000 1.034 20 N CA 2.097 55.136 53.050 -0.018 0.000 0.861 20 N CB -0.635 37.843 38.487 -0.015 0.000 1.039 20 N HN 0.293 nan 8.380 nan 0.000 0.427 21 S N -0.271 115.441 115.700 0.019 0.000 2.469 21 S HA -0.018 4.454 4.470 0.003 0.000 0.238 21 S C 1.433 176.073 174.600 0.068 0.000 0.998 21 S CA 1.461 59.684 58.200 0.037 0.000 0.957 21 S CB -0.468 62.754 63.200 0.037 0.000 0.764 21 S HN 0.623 nan 8.310 nan 0.000 0.514 22 G N -0.059 108.797 108.800 0.094 0.000 2.184 22 G HA2 -0.169 3.793 3.960 0.003 0.000 0.264 22 G HA3 -0.169 3.793 3.960 0.003 0.000 0.264 22 G C 0.183 175.258 174.900 0.291 0.000 0.975 22 G CA 0.368 45.566 45.100 0.163 0.000 0.642 22 G HN 1.250 nan 8.290 nan 0.000 0.536 23 A N -0.499 122.472 122.820 0.252 0.000 2.350 23 A HA 0.949 5.271 4.320 0.003 0.000 0.318 23 A C 0.530 178.242 177.584 0.213 0.000 1.132 23 A CA 0.703 52.891 52.037 0.252 0.000 0.811 23 A CB 0.995 20.066 19.000 0.119 0.000 1.313 23 A HN 1.686 nan 8.150 nan 0.000 0.454 24 T N -0.592 113.962 114.554 -0.000 0.000 2.904 24 T HA 0.407 4.759 4.350 0.003 0.000 0.290 24 T C 1.111 175.626 174.700 -0.308 0.000 1.018 24 T CA -0.543 61.283 62.100 -0.458 0.000 1.075 24 T CB 0.314 68.879 68.868 -0.503 0.000 0.986 24 T HN 0.429 nan 8.240 nan 0.000 0.523 25 L N 0.967 121.916 121.223 -0.457 0.000 2.127 25 L HA -0.091 4.251 4.340 0.003 0.000 0.211 25 L C 2.975 179.717 176.870 -0.212 0.000 1.089 25 L CA 1.411 56.019 54.840 -0.387 0.000 0.757 25 L CB -0.610 40.978 42.059 -0.784 0.000 0.899 25 L HN 0.857 nan 8.230 nan 0.000 0.434 26 K N 0.389 120.694 120.400 -0.158 0.000 2.032 26 K HA -0.220 4.102 4.320 0.003 0.000 0.209 26 K C 1.479 178.076 176.600 -0.004 0.000 1.048 26 K CA 1.915 58.202 56.287 0.001 0.000 0.927 26 K CB -0.016 32.480 32.500 -0.007 0.000 0.712 26 K HN 0.326 nan 8.250 nan 0.000 0.441 27 D N 0.906 121.283 120.400 -0.038 0.000 2.077 27 D HA -0.126 4.516 4.640 0.003 0.000 0.197 27 D C 2.165 178.460 176.300 -0.008 0.000 0.983 27 D CA 1.210 55.203 54.000 -0.012 0.000 0.841 27 D CB -0.549 40.249 40.800 -0.003 0.000 0.992 27 D HN 0.208 nan 8.370 nan 0.000 0.450 28 I N 1.146 121.702 120.570 -0.022 0.000 2.253 28 I HA -0.399 3.773 4.170 0.003 0.000 0.234 28 I C 1.434 177.550 176.117 -0.003 0.000 0.978 28 I CA 1.691 62.980 61.300 -0.018 0.000 1.271 28 I CB -0.593 37.382 38.000 -0.041 0.000 0.978 28 I HN -0.016 nan 8.210 nan 0.000 0.394 29 N N 0.845 119.548 118.700 0.006 0.000 2.521 29 N HA 0.184 4.926 4.740 0.003 0.000 0.188 29 N C 0.612 176.151 175.510 0.048 0.000 1.146 29 N CA 0.809 53.885 53.050 0.044 0.000 0.893 29 N CB -0.008 38.540 38.487 0.101 0.000 0.975 29 N HN 0.490 nan 8.380 nan 0.000 0.451 30 A N -0.193 122.647 122.820 0.033 0.000 2.640 30 A HA -0.237 4.085 4.320 0.003 0.000 0.300 30 A C -0.026 177.583 177.584 0.041 0.000 1.499 30 A CA 0.272 52.327 52.037 0.030 0.000 0.759 30 A CB -2.484 16.530 19.000 0.023 0.000 1.048 30 A HN 0.283 nan 8.150 nan 0.000 0.450 31 I N 0.556 121.161 120.570 0.058 0.000 2.588 31 I HA 0.301 4.473 4.170 0.003 0.000 0.283 31 I C -1.229 174.915 176.117 0.046 0.000 1.119 31 I CA -1.640 59.698 61.300 0.063 0.000 1.419 31 I CB 0.078 38.133 38.000 0.092 0.000 1.394 31 I HN 0.185 nan 8.210 nan 0.000 0.562 32 P HA -0.063 nan 4.420 nan 0.000 0.270 32 P C -0.100 177.218 177.300 0.031 0.000 1.216 32 P CA 0.204 63.320 63.100 0.027 0.000 0.788 32 P CB 0.512 32.225 31.700 0.022 0.000 0.883 33 D N -0.195 120.218 120.400 0.021 0.000 2.240 33 D HA -0.063 4.579 4.640 0.003 0.000 0.206 33 D C 1.033 177.348 176.300 0.023 0.000 0.963 33 D CA 1.112 55.124 54.000 0.021 0.000 0.863 33 D CB -0.470 40.331 40.800 0.003 0.000 0.973 33 D HN 0.413 nan 8.370 nan 0.000 0.501 34 D N -0.515 119.895 120.400 0.017 0.000 2.378 34 D HA -0.029 4.613 4.640 0.003 0.000 0.222 34 D C 1.830 178.143 176.300 0.022 0.000 0.980 34 D CA 0.598 54.606 54.000 0.015 0.000 0.907 34 D CB 0.215 41.019 40.800 0.007 0.000 0.899 34 D HN 0.173 nan 8.370 nan 0.000 0.527 35 M N -0.729 118.890 119.600 0.032 0.000 2.384 35 M HA 0.007 4.489 4.480 0.003 0.000 0.258 35 M C 1.518 177.855 176.300 0.063 0.000 1.130 35 M CA 0.555 55.876 55.300 0.036 0.000 1.187 35 M CB 0.069 32.689 32.600 0.034 0.000 1.307 35 M HN 0.016 nan 8.290 nan 0.000 0.468 36 M N 0.544 120.197 119.600 0.089 0.000 2.617 36 M HA -0.191 4.291 4.480 0.003 0.000 0.258 36 M C 0.473 176.865 176.300 0.153 0.000 1.067 36 M CA 1.321 56.702 55.300 0.135 0.000 1.057 36 M CB -1.432 31.276 32.600 0.180 0.000 1.397 36 M HN 0.197 nan 8.290 nan 0.000 0.499 37 D N -0.197 120.264 120.400 0.102 0.000 2.379 37 D HA -0.011 4.631 4.640 0.003 0.000 0.218 37 D C 1.288 177.654 176.300 0.110 0.000 1.006 37 D CA 0.568 54.626 54.000 0.098 0.000 0.893 37 D CB 0.080 40.903 40.800 0.039 0.000 1.019 37 D HN 0.237 nan 8.370 nan 0.000 0.503 38 D N 0.128 120.568 120.400 0.066 0.000 2.277 38 D HA 0.055 4.697 4.640 0.003 0.000 0.208 38 D C 2.003 178.323 176.300 0.033 0.000 0.962 38 D CA 0.313 54.333 54.000 0.033 0.000 0.865 38 D CB 0.270 41.064 40.800 -0.011 0.000 0.939 38 D HN 0.205 nan 8.370 nan 0.000 0.510 39 I N -0.589 120.021 120.570 0.066 0.000 2.400 39 I HA -0.202 3.970 4.170 0.003 0.000 0.248 39 I C 1.893 178.033 176.117 0.039 0.000 1.109 39 I CA 0.510 61.852 61.300 0.070 0.000 1.425 39 I CB -0.047 38.020 38.000 0.110 0.000 1.094 39 I HN 0.001 nan 8.210 nan 0.000 0.425 40 Y N 1.117 121.362 120.300 -0.092 0.000 2.207 40 Y HA -0.292 4.260 4.550 0.003 0.000 0.287 40 Y C 2.770 178.647 175.900 -0.039 0.000 1.156 40 Y CA 1.762 59.776 58.100 -0.145 0.000 1.182 40 Y CB -0.168 38.287 38.460 -0.009 0.000 0.979 40 Y HN 0.037 nan 8.280 nan 0.000 0.521 41 S N -0.720 115.074 115.700 0.157 0.000 2.353 41 S HA -0.253 4.219 4.470 0.003 0.000 0.222 41 S C 1.731 176.362 174.600 0.053 0.000 1.035 41 S CA 1.548 59.810 58.200 0.103 0.000 1.025 41 S CB -0.812 62.447 63.200 0.098 0.000 0.902 41 S HN 0.639 nan 8.310 nan 0.000 0.440 42 Y N 2.203 122.387 120.300 -0.193 0.000 2.207 42 Y HA -0.133 4.419 4.550 0.003 0.000 0.287 42 Y C 2.392 178.069 175.900 -0.371 0.000 1.156 42 Y CA 0.663 58.542 58.100 -0.368 0.000 1.182 42 Y CB -1.046 37.131 38.460 -0.471 0.000 0.979 42 Y HN 0.233 nan 8.280 nan 0.000 0.521 43 A N -0.700 121.981 122.820 -0.231 0.000 1.845 43 A HA -0.268 4.054 4.320 0.003 0.000 0.215 43 A C 2.146 179.863 177.584 0.222 0.000 1.195 43 A CA 1.751 53.702 52.037 -0.143 0.000 0.616 43 A CB -1.700 16.941 19.000 -0.599 0.000 0.832 43 A HN 0.540 nan 8.150 nan 0.000 0.443 44 Y N 0.792 121.052 120.300 -0.067 0.000 2.139 44 Y HA -0.302 4.250 4.550 0.003 0.000 0.282 44 Y C 2.101 178.036 175.900 0.058 0.000 1.179 44 Y CA 2.091 60.216 58.100 0.043 0.000 1.161 44 Y CB -0.727 37.643 38.460 -0.149 0.000 0.970 44 Y HN 0.510 nan 8.280 nan 0.000 0.511 45 D N -1.008 119.401 120.400 0.014 0.000 2.133 45 D HA -0.247 4.395 4.640 0.003 0.000 0.195 45 D C 2.056 178.202 176.300 -0.257 0.000 0.997 45 D CA 1.877 55.772 54.000 -0.175 0.000 0.840 45 D CB -0.441 40.161 40.800 -0.331 0.000 0.947 45 D HN 0.388 nan 8.370 nan 0.000 0.452 46 F N -1.079 118.766 119.950 -0.175 0.000 2.113 46 F HA -0.122 4.407 4.527 0.003 0.000 0.297 46 F C 2.108 177.860 175.800 -0.081 0.000 1.103 46 F CA 0.896 58.800 58.000 -0.161 0.000 1.248 46 F CB -0.496 38.398 39.000 -0.177 0.000 0.999 46 F HN 0.019 nan 8.300 nan 0.000 0.475 47 Y N 1.595 121.916 120.300 0.034 0.000 2.081 47 Y HA -0.355 4.197 4.550 0.003 0.000 0.280 47 Y C 2.310 178.093 175.900 -0.196 0.000 1.163 47 Y CA 2.012 60.046 58.100 -0.109 0.000 1.135 47 Y CB -0.628 37.707 38.460 -0.209 0.000 0.970 47 Y HN -0.036 nan 8.280 nan 0.000 0.498 48 N N 0.559 119.171 118.700 -0.145 0.000 2.104 48 N HA -0.173 4.569 4.740 0.003 0.000 0.190 48 N C 1.291 176.695 175.510 -0.176 0.000 1.024 48 N CA 1.814 54.738 53.050 -0.211 0.000 0.853 48 N CB -0.408 37.961 38.487 -0.197 0.000 1.008 48 N HN 0.404 nan 8.380 nan 0.000 0.424 49 K N 0.052 120.378 120.400 -0.124 0.000 2.611 49 K HA 0.096 4.417 4.320 0.003 0.000 0.193 49 K C 1.102 177.649 176.600 -0.089 0.000 1.026 49 K CA 0.453 56.688 56.287 -0.087 0.000 1.063 49 K CB -0.132 32.331 32.500 -0.061 0.000 0.839 49 K HN 0.302 nan 8.250 nan 0.000 0.505 50 G N 1.772 110.475 108.800 -0.162 0.000 2.347 50 G HA2 -0.330 3.632 3.960 0.003 0.000 0.247 50 G HA3 -0.330 3.632 3.960 0.003 0.000 0.247 50 G C 0.226 175.058 174.900 -0.113 0.000 1.037 50 G CA -0.152 44.848 45.100 -0.166 0.000 0.622 50 G HN 0.276 nan 8.290 nan 0.000 0.521 51 R N 1.156 121.636 120.500 -0.032 0.000 3.770 51 R HA 0.074 4.416 4.340 0.003 0.000 0.170 51 R C 1.602 177.882 176.300 -0.033 0.000 1.795 51 R CA 0.235 56.334 56.100 -0.002 0.000 1.228 51 R CB -0.698 29.665 30.300 0.105 0.000 1.290 51 R HN 0.397 nan 8.270 nan 0.000 0.709 52 I N 1.074 121.607 120.570 -0.062 0.000 2.423 52 I HA -0.222 3.950 4.170 0.003 0.000 0.254 52 I C 1.626 177.727 176.117 -0.027 0.000 1.151 52 I CA 1.231 62.504 61.300 -0.044 0.000 1.421 52 I CB -0.561 37.403 38.000 -0.061 0.000 1.079 52 I HN 0.232 nan 8.210 nan 0.000 0.431 53 E N 0.701 120.869 120.200 -0.053 0.000 2.072 53 E HA -0.165 4.187 4.350 0.003 0.000 0.190 53 E C 2.108 178.652 176.600 -0.094 0.000 0.982 53 E CA 0.915 57.282 56.400 -0.055 0.000 0.803 53 E CB -0.098 29.566 29.700 -0.059 0.000 0.755 53 E HN 0.449 nan 8.360 nan 0.000 0.453 54 E N 0.672 120.747 120.200 -0.208 0.000 2.028 54 E HA -0.071 4.281 4.350 0.003 0.000 0.191 54 E C 1.972 178.438 176.600 -0.223 0.000 0.988 54 E CA 1.178 57.328 56.400 -0.415 0.000 0.799 54 E CB -0.352 28.688 29.700 -1.100 0.000 0.755 54 E HN 0.265 nan 8.360 nan 0.000 0.447 55 A N 1.010 123.766 122.820 -0.107 0.000 2.032 55 A HA -0.302 4.020 4.320 0.003 0.000 0.221 55 A C 2.112 179.903 177.584 0.345 0.000 1.165 55 A CA 1.895 54.083 52.037 0.252 0.000 0.645 55 A CB -0.538 18.651 19.000 0.315 0.000 0.807 55 A HN 0.333 nan 8.150 nan 0.000 0.453 56 E N 0.095 120.395 120.200 0.167 0.000 2.112 56 E HA -0.097 4.255 4.350 0.003 0.000 0.190 56 E C 1.935 178.632 176.600 0.162 0.000 0.979 56 E CA 1.283 57.783 56.400 0.166 0.000 0.814 56 E CB -0.167 29.593 29.700 0.100 0.000 0.762 56 E HN 0.542 nan 8.360 nan 0.000 0.460 57 V N -0.966 118.988 119.914 0.068 0.000 2.427 57 V HA -0.167 3.955 4.120 0.003 0.000 0.248 57 V C 1.961 177.999 176.094 -0.093 0.000 1.051 57 V CA 1.327 63.593 62.300 -0.056 0.000 1.048 57 V CB -0.952 30.742 31.823 -0.215 0.000 0.666 57 V HN 0.154 nan 8.190 nan 0.000 0.456 58 F N 0.166 120.132 119.950 0.027 0.000 2.146 58 F HA 0.099 4.628 4.527 0.003 0.000 0.298 58 F C 2.092 177.884 175.800 -0.013 0.000 1.096 58 F CA 1.900 59.900 58.000 0.001 0.000 1.275 58 F CB -0.765 38.215 39.000 -0.035 0.000 1.008 58 F HN 0.123 nan 8.300 nan 0.000 0.480 59 F N -0.236 119.826 119.950 0.186 0.000 2.502 59 F HA -0.021 4.508 4.527 0.003 0.000 0.298 59 F C 2.425 178.248 175.800 0.038 0.000 1.111 59 F CA 0.815 58.855 58.000 0.067 0.000 1.445 59 F CB -0.389 38.613 39.000 0.004 0.000 1.081 59 F HN -0.171 nan 8.300 nan 0.000 0.558 60 R N -0.502 120.118 120.500 0.201 0.000 2.090 60 R HA -0.114 4.228 4.340 0.003 0.000 0.219 60 R C 2.313 178.693 176.300 0.133 0.000 1.100 60 R CA 0.920 57.106 56.100 0.144 0.000 0.991 60 R CB -0.583 29.797 30.300 0.133 0.000 0.893 60 R HN 0.313 nan 8.270 nan 0.000 0.443 61 F N 1.543 121.479 119.950 -0.023 0.000 2.126 61 F HA -0.172 4.357 4.527 0.003 0.000 0.299 61 F C 1.672 177.456 175.800 -0.027 0.000 1.096 61 F CA 1.465 59.441 58.000 -0.041 0.000 1.255 61 F CB -0.151 38.750 39.000 -0.165 0.000 0.997 61 F HN -0.025 nan 8.300 nan 0.000 0.479 62 L N -0.774 120.381 121.223 -0.114 0.000 2.109 62 L HA -0.223 4.119 4.340 0.003 0.000 0.207 62 L C 2.538 179.306 176.870 -0.170 0.000 1.086 62 L CA 1.028 55.632 54.840 -0.393 0.000 0.760 62 L CB -0.902 40.645 42.059 -0.853 0.000 0.910 62 L HN 0.251 nan 8.230 nan 0.000 0.437 63 C N -0.345 118.949 119.300 -0.009 0.000 2.432 63 C HA -0.079 4.383 4.460 0.003 0.000 0.280 63 C C 2.692 177.704 174.990 0.037 0.000 1.353 63 C CA 0.022 59.096 59.018 0.094 0.000 1.766 63 C CB -0.631 27.184 27.740 0.125 0.000 1.924 63 C HN 0.405 nan 8.230 nan 0.000 0.509 64 I N -0.370 120.190 120.570 -0.018 0.000 2.233 64 I HA -0.132 4.040 4.170 0.003 0.000 0.243 64 I C 1.910 177.891 176.117 -0.227 0.000 1.093 64 I CA 1.888 63.169 61.300 -0.032 0.000 1.380 64 I CB -1.309 36.693 38.000 0.003 0.000 1.067 64 I HN 0.304 nan 8.210 nan 0.000 0.413 65 Y N 0.386 120.409 120.300 -0.461 0.000 2.578 65 Y HA -0.049 4.503 4.550 0.003 0.000 0.297 65 Y C 0.410 176.051 175.900 -0.433 0.000 1.176 65 Y CA 0.553 58.363 58.100 -0.482 0.000 1.315 65 Y CB -0.001 38.071 38.460 -0.647 0.000 1.031 65 Y HN 0.180 nan 8.280 nan 0.000 0.524 66 D N -1.042 119.148 120.400 -0.349 0.000 3.595 66 D HA -0.022 4.620 4.640 0.003 0.000 0.253 66 D C -0.168 175.926 176.300 -0.344 0.000 1.395 66 D CA -0.295 53.487 54.000 -0.365 0.000 0.820 66 D CB -1.064 39.767 40.800 0.052 0.000 1.431 66 D HN 0.044 nan 8.370 nan 0.000 0.690 67 F N -0.306 119.511 119.950 -0.222 0.000 2.753 67 F HA 0.144 4.673 4.527 0.004 0.000 0.299 67 F C 0.604 176.248 175.800 -0.260 0.000 1.265 67 F CA 0.100 57.944 58.000 -0.259 0.000 1.453 67 F CB -1.270 37.513 39.000 -0.362 0.000 1.118 67 F HN 0.197 nan 8.300 nan 0.000 0.579 68 Y N -1.139 119.233 120.300 0.120 0.000 2.432 68 Y HA 0.171 4.722 4.550 0.003 0.000 0.252 68 Y C 1.003 176.889 175.900 -0.023 0.000 1.097 68 Y CA -0.874 57.278 58.100 0.087 0.000 1.250 68 Y CB 0.233 38.735 38.460 0.070 0.000 1.245 68 Y HN -0.025 nan 8.280 nan 0.000 0.522 69 N N 1.522 120.237 118.700 0.025 0.000 2.399 69 N HA 0.020 4.762 4.740 0.003 0.000 0.259 69 N C 0.891 176.341 175.510 -0.101 0.000 1.160 69 N CA 0.366 53.297 53.050 -0.198 0.000 0.946 69 N CB 1.429 39.501 38.487 -0.692 0.000 1.156 69 N HN 0.021 nan 8.380 nan 0.000 0.489 70 V N 3.558 123.435 119.914 -0.061 0.000 2.287 70 V HA -0.234 3.888 4.120 0.003 0.000 0.248 70 V C 1.555 177.677 176.094 0.046 0.000 1.053 70 V CA 1.653 63.964 62.300 0.019 0.000 1.027 70 V CB -0.383 31.453 31.823 0.021 0.000 0.646 70 V HN 0.620 nan 8.190 nan 0.000 0.447 71 D N -1.156 119.220 120.400 -0.041 0.000 2.190 71 D HA -0.197 4.445 4.640 0.003 0.000 0.200 71 D C 1.999 178.540 176.300 0.401 0.000 0.992 71 D CA 1.661 55.708 54.000 0.079 0.000 0.854 71 D CB -0.212 40.499 40.800 -0.149 0.000 0.936 71 D HN 0.645 nan 8.370 nan 0.000 0.462 72 Y N 0.254 120.688 120.300 0.223 0.000 2.176 72 Y HA -0.020 4.532 4.550 0.003 0.000 0.291 72 Y C 2.619 178.677 175.900 0.263 0.000 1.122 72 Y CA -0.057 58.237 58.100 0.324 0.000 1.128 72 Y CB -0.081 38.483 38.460 0.174 0.000 1.005 72 Y HN -0.122 nan 8.280 nan 0.000 0.509 73 I N -0.104 120.646 120.570 0.300 0.000 2.194 73 I HA -0.372 3.800 4.170 0.003 0.000 0.246 73 I C 2.363 178.500 176.117 0.034 0.000 1.093 73 I CA 1.186 62.569 61.300 0.138 0.000 1.355 73 I CB -0.341 37.722 38.000 0.104 0.000 1.046 73 I HN 0.337 nan 8.210 nan 0.000 0.413 74 M N 0.372 120.028 119.600 0.093 0.000 2.149 74 M HA -0.136 4.346 4.480 0.003 0.000 0.261 74 M C 2.447 178.699 176.300 -0.081 0.000 1.064 74 M CA 1.902 57.227 55.300 0.041 0.000 1.102 74 M CB -1.735 30.957 32.600 0.154 0.000 1.369 74 M HN 0.372 nan 8.290 nan 0.000 0.408 75 G N 0.126 108.923 108.800 -0.005 0.000 2.446 75 G HA2 -0.204 3.758 3.960 0.003 0.000 0.217 75 G HA3 -0.204 3.758 3.960 0.003 0.000 0.217 75 G C 1.547 176.029 174.900 -0.697 0.000 1.168 75 G CA 0.725 45.525 45.100 -0.500 0.000 0.771 75 G HN 0.391 nan 8.290 nan 0.000 0.551 76 L N 1.063 122.111 121.223 -0.291 0.000 2.095 76 L HA 0.332 4.674 4.340 0.003 0.000 0.204 76 L C 3.051 179.552 176.870 -0.617 0.000 1.080 76 L CA 1.882 56.475 54.840 -0.411 0.000 0.759 76 L CB -0.606 41.282 42.059 -0.285 0.000 0.914 76 L HN 0.216 nan 8.230 nan 0.000 0.439 77 A N -0.465 122.039 122.820 -0.526 0.000 1.972 77 A HA -0.105 4.217 4.320 0.003 0.000 0.219 77 A C 2.429 179.772 177.584 -0.402 0.000 1.169 77 A CA 1.627 53.287 52.037 -0.628 0.000 0.635 77 A CB -1.025 17.287 19.000 -1.147 0.000 0.810 77 A HN 0.549 nan 8.150 nan 0.000 0.446 78 A N 0.174 122.827 122.820 -0.280 0.000 1.877 78 A HA -0.108 4.214 4.320 0.003 0.000 0.216 78 A C 2.114 179.686 177.584 -0.020 0.000 1.186 78 A CA 1.528 53.528 52.037 -0.063 0.000 0.620 78 A CB -0.619 18.339 19.000 -0.069 0.000 0.822 78 A HN 0.491 nan 8.150 nan 0.000 0.443 79 I N -1.604 118.898 120.570 -0.113 0.000 2.163 79 I HA -0.341 3.831 4.170 0.003 0.000 0.243 79 I C 2.463 178.606 176.117 0.044 0.000 1.085 79 I CA 1.781 63.053 61.300 -0.047 0.000 1.347 79 I CB -0.535 37.388 38.000 -0.129 0.000 1.044 79 I HN 0.474 nan 8.210 nan 0.000 0.408 80 Y N 0.248 120.487 120.300 -0.102 0.000 2.256 80 Y HA -0.325 4.227 4.550 0.003 0.000 0.288 80 Y C 2.844 178.638 175.900 -0.177 0.000 1.155 80 Y CA 0.798 58.822 58.100 -0.126 0.000 1.203 80 Y CB -0.204 38.183 38.460 -0.121 0.000 0.980 80 Y HN 0.314 nan 8.280 nan 0.000 0.530 81 Q N 0.755 120.584 119.800 0.049 0.000 2.046 81 Q HA -0.176 4.166 4.340 0.003 0.000 0.200 81 Q C 2.201 178.140 176.000 -0.101 0.000 0.975 81 Q CA 1.312 57.109 55.803 -0.011 0.000 0.836 81 Q CB -0.142 28.714 28.738 0.197 0.000 0.896 81 Q HN 0.525 nan 8.270 nan 0.000 0.428 82 I N 0.752 121.314 120.570 -0.015 0.000 2.248 82 I HA -0.301 3.871 4.170 0.003 0.000 0.248 82 I C 1.452 177.523 176.117 -0.076 0.000 1.107 82 I CA 1.425 62.710 61.300 -0.024 0.000 1.373 82 I CB -0.129 37.858 38.000 -0.022 0.000 1.055 82 I HN 0.134 nan 8.210 nan 0.000 0.418 83 K N 0.614 120.950 120.400 -0.107 0.000 2.410 83 K HA 0.116 4.438 4.320 0.003 0.000 0.200 83 K C 0.010 176.463 176.600 -0.245 0.000 1.023 83 K CA 0.042 56.260 56.287 -0.116 0.000 1.149 83 K CB 0.266 32.730 32.500 -0.060 0.000 0.859 83 K HN 0.173 nan 8.250 nan 0.000 0.514 84 E N 0.419 120.327 120.200 -0.486 0.000 2.971 84 E HA -0.251 4.101 4.350 0.003 0.000 0.278 84 E C -0.789 175.335 176.600 -0.793 0.000 1.009 84 E CA 0.492 56.308 56.400 -0.974 0.000 0.862 84 E CB -1.158 28.363 29.700 -0.298 0.000 1.436 84 E HN 0.436 nan 8.360 nan 0.000 0.434 85 Q N -0.221 119.264 119.800 -0.525 0.000 2.844 85 Q HA 0.187 4.528 4.340 0.003 0.000 0.235 85 Q C 0.479 176.330 176.000 -0.249 0.000 1.336 85 Q CA -0.256 55.355 55.803 -0.321 0.000 1.026 85 Q CB 0.035 28.584 28.738 -0.316 0.000 1.513 85 Q HN 0.276 nan 8.270 nan 0.000 0.577 86 F N 0.388 120.353 119.950 0.025 0.000 2.163 86 F HA -0.215 4.314 4.527 0.004 0.000 0.297 86 F C 2.474 178.310 175.800 0.059 0.000 1.094 86 F CA 0.873 58.908 58.000 0.058 0.000 1.290 86 F CB 0.201 39.229 39.000 0.047 0.000 1.017 86 F HN 0.399 nan 8.300 nan 0.000 0.483 87 Q N 0.789 120.703 119.800 0.191 0.000 2.084 87 Q HA -0.224 4.118 4.340 0.003 0.000 0.202 87 Q C 2.035 178.088 176.000 0.088 0.000 0.978 87 Q CA 1.824 57.697 55.803 0.117 0.000 0.844 87 Q CB -0.359 28.419 28.738 0.067 0.000 0.898 87 Q HN 0.444 nan 8.270 nan 0.000 0.426 88 Q N -0.755 119.061 119.800 0.026 0.000 2.020 88 Q HA -0.122 4.220 4.340 0.003 0.000 0.202 88 Q C 2.081 178.188 176.000 0.178 0.000 0.982 88 Q CA 1.506 57.329 55.803 0.032 0.000 0.838 88 Q CB -0.372 28.214 28.738 -0.254 0.000 0.899 88 Q HN 0.515 nan 8.270 nan 0.000 0.423 89 A N 1.156 124.093 122.820 0.196 0.000 1.892 89 A HA -0.264 4.058 4.320 0.003 0.000 0.218 89 A C 2.289 179.955 177.584 0.136 0.000 1.188 89 A CA 1.959 54.073 52.037 0.128 0.000 0.631 89 A CB -1.095 18.025 19.000 0.200 0.000 0.822 89 A HN 0.449 nan 8.150 nan 0.000 0.447 90 A N 0.028 123.003 122.820 0.258 0.000 1.851 90 A HA -0.245 4.077 4.320 0.003 0.000 0.216 90 A C 1.806 179.502 177.584 0.187 0.000 1.195 90 A CA 2.043 54.244 52.037 0.273 0.000 0.622 90 A CB -0.845 18.264 19.000 0.182 0.000 0.831 90 A HN 0.492 nan 8.150 nan 0.000 0.444 91 D N 0.135 120.610 120.400 0.126 0.000 2.133 91 D HA -0.182 4.460 4.640 0.003 0.000 0.192 91 D C 1.932 178.284 176.300 0.085 0.000 1.001 91 D CA 1.396 55.455 54.000 0.097 0.000 0.844 91 D CB -0.484 40.364 40.800 0.079 0.000 0.944 91 D HN 0.457 nan 8.370 nan 0.000 0.447 92 L N -0.394 120.855 121.223 0.043 0.000 2.083 92 L HA -0.200 4.142 4.340 0.003 0.000 0.209 92 L C 2.499 179.354 176.870 -0.025 0.000 1.083 92 L CA 0.926 55.751 54.840 -0.025 0.000 0.752 92 L CB -0.466 41.514 42.059 -0.133 0.000 0.899 92 L HN 0.073 nan 8.230 nan 0.000 0.433 93 Y N 0.103 120.459 120.300 0.093 0.000 2.181 93 Y HA -0.228 4.324 4.550 0.003 0.000 0.288 93 Y C 2.657 178.628 175.900 0.119 0.000 1.146 93 Y CA 0.990 59.146 58.100 0.093 0.000 1.164 93 Y CB -0.885 37.620 38.460 0.074 0.000 0.982 93 Y HN 0.126 nan 8.280 nan 0.000 0.515 94 A N -0.237 122.731 122.820 0.247 0.000 1.851 94 A HA -0.184 4.138 4.320 0.003 0.000 0.216 94 A C 2.481 180.191 177.584 0.210 0.000 1.195 94 A CA 2.237 54.405 52.037 0.218 0.000 0.622 94 A CB -1.330 17.761 19.000 0.152 0.000 0.831 94 A HN 0.206 nan 8.150 nan 0.000 0.444 95 V N 0.052 120.055 119.914 0.150 0.000 2.231 95 V HA -0.355 3.767 4.120 0.003 0.000 0.250 95 V C 3.085 179.262 176.094 0.139 0.000 1.058 95 V CA 2.400 64.774 62.300 0.124 0.000 1.022 95 V CB -1.516 30.371 31.823 0.107 0.000 0.640 95 V HN 0.679 nan 8.190 nan 0.000 0.445 96 A N -0.938 121.979 122.820 0.162 0.000 1.971 96 A HA -0.337 3.985 4.320 0.003 0.000 0.222 96 A C 2.144 179.840 177.584 0.187 0.000 1.182 96 A CA 2.659 54.800 52.037 0.173 0.000 0.649 96 A CB -0.816 18.316 19.000 0.220 0.000 0.818 96 A HN 0.615 nan 8.150 nan 0.000 0.458 97 F N 0.163 120.140 119.950 0.044 0.000 2.074 97 F HA 0.066 4.595 4.527 0.003 0.000 0.293 97 F C 2.658 178.428 175.800 -0.051 0.000 1.116 97 F CA 1.286 59.267 58.000 -0.030 0.000 1.212 97 F CB -0.340 38.630 39.000 -0.049 0.000 0.998 97 F HN 0.283 nan 8.300 nan 0.000 0.471 98 A N 0.549 123.265 122.820 -0.173 0.000 1.903 98 A HA -0.272 4.050 4.320 0.003 0.000 0.219 98 A C 1.882 179.338 177.584 -0.214 0.000 1.191 98 A CA 1.970 53.858 52.037 -0.250 0.000 0.638 98 A CB -1.330 17.625 19.000 -0.076 0.000 0.823 98 A HN 0.441 nan 8.150 nan 0.000 0.451 99 L N -1.224 119.943 121.223 -0.094 0.000 2.642 99 L HA 0.018 4.360 4.340 0.003 0.000 0.236 99 L C 1.843 178.651 176.870 -0.104 0.000 1.169 99 L CA 1.388 56.189 54.840 -0.066 0.000 0.851 99 L CB -0.724 41.349 42.059 0.024 0.000 0.968 99 L HN 0.495 nan 8.230 nan 0.000 0.453 100 G N -1.852 106.839 108.800 -0.182 0.000 2.465 100 G HA2 0.145 4.107 3.960 0.003 0.000 0.178 100 G HA3 0.145 4.107 3.960 0.003 0.000 0.178 100 G C 0.706 175.413 174.900 -0.321 0.000 1.591 100 G CA 0.515 45.513 45.100 -0.171 0.000 0.689 100 G HN 0.137 nan 8.290 nan 0.000 0.708 101 K N 0.343 120.377 120.400 -0.609 0.000 3.564 101 K HA -0.393 3.929 4.320 0.003 0.000 0.278 101 K C 1.259 177.700 176.600 -0.265 0.000 1.048 101 K CA 2.494 58.258 56.287 -0.871 0.000 1.109 101 K CB -2.309 29.651 32.500 -0.900 0.000 1.405 101 K HN 0.647 nan 8.250 nan 0.000 0.452 102 N N 1.281 119.910 118.700 -0.118 0.000 2.223 102 N HA -0.114 4.628 4.740 0.003 0.000 0.185 102 N C 0.360 175.950 175.510 0.134 0.000 1.016 102 N CA 1.302 54.374 53.050 0.037 0.000 0.863 102 N CB 0.085 38.582 38.487 0.017 0.000 0.983 102 N HN 0.374 nan 8.380 nan 0.000 0.429 103 D N -1.397 119.049 120.400 0.077 0.000 2.217 103 D HA 0.145 4.787 4.640 0.003 0.000 0.243 103 D C -0.764 175.604 176.300 0.113 0.000 1.054 103 D CA -0.643 53.449 54.000 0.153 0.000 0.838 103 D CB 0.877 41.758 40.800 0.135 0.000 1.162 103 D HN 0.153 nan 8.370 nan 0.000 0.472 104 Y N 1.101 121.519 120.300 0.197 0.000 2.442 104 Y HA 0.023 4.575 4.550 0.003 0.000 0.250 104 Y C 2.279 178.211 175.900 0.054 0.000 1.113 104 Y CA 0.113 58.278 58.100 0.108 0.000 1.273 104 Y CB 0.681 39.193 38.460 0.086 0.000 1.138 104 Y HN 0.365 nan 8.280 nan 0.000 0.522 105 T N 1.971 116.647 114.554 0.203 0.000 2.653 105 T HA -0.165 4.187 4.350 0.003 0.000 0.268 105 T C -0.586 174.240 174.700 0.210 0.000 1.035 105 T CA 1.825 64.051 62.100 0.209 0.000 1.154 105 T CB -1.242 67.783 68.868 0.261 0.000 0.862 105 T HN 0.270 nan 8.240 nan 0.000 0.441 106 P HA 0.101 nan 4.420 nan 0.000 0.229 106 P C 1.528 178.738 177.300 -0.149 0.000 1.160 106 P CA 0.487 63.639 63.100 0.088 0.000 0.777 106 P CB -0.203 31.686 31.700 0.315 0.000 0.814 107 V N -0.053 119.720 119.914 -0.234 0.000 2.307 107 V HA -0.222 3.900 4.120 0.003 0.000 0.245 107 V C 2.381 178.359 176.094 -0.193 0.000 1.045 107 V CA 1.682 63.790 62.300 -0.320 0.000 1.024 107 V CB -1.380 30.252 31.823 -0.317 0.000 0.651 107 V HN 0.007 nan 8.190 nan 0.000 0.449 108 F N 0.658 120.451 119.950 -0.262 0.000 2.011 108 F HA -0.312 4.217 4.527 0.003 0.000 0.296 108 F C 2.753 178.294 175.800 -0.431 0.000 1.144 108 F CA 2.331 60.148 58.000 -0.305 0.000 1.185 108 F CB -0.493 38.319 39.000 -0.314 0.000 0.961 108 F HN 0.215 nan 8.300 nan 0.000 0.485 109 H N -0.035 118.703 119.070 -0.554 0.000 2.362 109 H HA -0.191 4.367 4.556 0.003 0.000 0.294 109 H C 2.190 177.107 175.328 -0.685 0.000 1.113 109 H CA 2.090 57.646 56.048 -0.820 0.000 1.253 109 H CB -1.257 27.822 29.762 -1.139 0.000 1.363 109 H HN 0.363 nan 8.280 nan 0.000 0.494 110 T N 0.025 114.302 114.554 -0.461 0.000 2.699 110 T HA -0.157 4.195 4.350 0.003 0.000 0.268 110 T C 2.304 176.805 174.700 -0.331 0.000 1.036 110 T CA 1.269 63.223 62.100 -0.242 0.000 1.147 110 T CB -0.716 68.041 68.868 -0.185 0.000 0.862 110 T HN 0.597 nan 8.240 nan 0.000 0.446 111 G N 1.102 109.545 108.800 -0.595 0.000 2.480 111 G HA2 -0.266 3.696 3.960 0.003 0.000 0.216 111 G HA3 -0.266 3.696 3.960 0.003 0.000 0.216 111 G C 1.471 176.009 174.900 -0.604 0.000 1.200 111 G CA 0.856 45.382 45.100 -0.957 0.000 0.782 111 G HN 0.498 nan 8.290 nan 0.000 0.554 112 Q N -0.549 118.924 119.800 -0.545 0.000 2.096 112 Q HA -0.207 4.135 4.340 0.003 0.000 0.208 112 Q C 2.801 178.702 176.000 -0.165 0.000 0.993 112 Q CA 1.768 57.400 55.803 -0.286 0.000 0.862 112 Q CB -0.503 28.017 28.738 -0.362 0.000 0.915 112 Q HN 0.547 nan 8.270 nan 0.000 0.416 113 C N 0.497 119.722 119.300 -0.125 0.000 2.453 113 C HA -0.106 4.356 4.460 0.003 0.000 0.277 113 C C 2.595 177.501 174.990 -0.140 0.000 1.262 113 C CA 0.397 59.400 59.018 -0.026 0.000 1.718 113 C CB -0.786 27.064 27.740 0.184 0.000 2.031 113 C HN 0.520 nan 8.230 nan 0.000 0.480 114 Q N 0.252 119.975 119.800 -0.129 0.000 2.248 114 Q HA -0.176 4.166 4.340 0.003 0.000 0.208 114 Q C 2.068 177.999 176.000 -0.116 0.000 0.984 114 Q CA 1.254 56.990 55.803 -0.111 0.000 0.875 114 Q CB -0.638 28.023 28.738 -0.129 0.000 0.910 114 Q HN 0.599 nan 8.270 nan 0.000 0.433 115 L N 0.837 121.988 121.223 -0.120 0.000 1.988 115 L HA -0.133 4.209 4.340 0.003 0.000 0.207 115 L C 2.193 178.970 176.870 -0.155 0.000 1.071 115 L CA 1.708 56.510 54.840 -0.064 0.000 0.744 115 L CB -0.425 41.665 42.059 0.053 0.000 0.893 115 L HN 0.054 nan 8.230 nan 0.000 0.433 116 R N -0.234 120.061 120.500 -0.341 0.000 2.249 116 R HA -0.056 4.286 4.340 0.003 0.000 0.230 116 R C 1.618 177.679 176.300 -0.399 0.000 1.121 116 R CA 0.809 56.588 56.100 -0.535 0.000 0.997 116 R CB -0.763 28.728 30.300 -1.348 0.000 0.867 116 R HN 0.403 nan 8.270 nan 0.000 0.465 117 L N 1.400 122.456 121.223 -0.278 0.000 2.688 117 L HA 0.115 4.457 4.340 0.003 0.000 0.234 117 L C 0.004 176.836 176.870 -0.064 0.000 1.192 117 L CA -0.254 54.522 54.840 -0.107 0.000 0.984 117 L CB 0.004 42.038 42.059 -0.042 0.000 1.232 117 L HN -0.121 nan 8.230 nan 0.000 0.465 118 K N 0.348 120.703 120.400 -0.074 0.000 3.071 118 K HA -0.205 4.117 4.320 0.003 0.000 0.262 118 K C 0.166 176.753 176.600 -0.023 0.000 0.977 118 K CA 0.930 57.195 56.287 -0.037 0.000 0.721 118 K CB -1.809 30.677 32.500 -0.022 0.000 1.293 118 K HN 0.400 nan 8.250 nan 0.000 0.475 119 A N 0.234 123.037 122.820 -0.028 0.000 2.978 119 A HA 0.439 4.761 4.320 0.003 0.000 0.341 119 A C -1.049 176.530 177.584 -0.010 0.000 1.105 119 A CA -0.975 51.053 52.037 -0.017 0.000 0.819 119 A CB 0.791 19.779 19.000 -0.021 0.000 1.080 119 A HN -0.026 nan 8.150 nan 0.000 0.476 120 P HA -0.202 nan 4.420 nan 0.000 0.215 120 P C 1.683 179.005 177.300 0.036 0.000 1.153 120 P CA 0.845 63.965 63.100 0.034 0.000 0.853 120 P CB 0.146 31.867 31.700 0.035 0.000 0.788 121 L N 0.057 121.292 121.223 0.021 0.000 1.934 121 L HA -0.241 4.101 4.340 0.003 0.000 0.227 121 L C 2.727 179.600 176.870 0.004 0.000 1.084 121 L CA 2.169 57.019 54.840 0.017 0.000 0.790 121 L CB -1.236 40.829 42.059 0.011 0.000 0.896 121 L HN -0.062 nan 8.230 nan 0.000 0.437 122 K N -0.255 120.135 120.400 -0.016 0.000 2.127 122 K HA -0.235 4.087 4.320 0.003 0.000 0.208 122 K C 2.123 178.667 176.600 -0.094 0.000 1.047 122 K CA 1.458 57.719 56.287 -0.043 0.000 0.927 122 K CB -0.382 32.091 32.500 -0.045 0.000 0.716 122 K HN 0.412 nan 8.250 nan 0.000 0.450 123 A N 2.615 125.382 122.820 -0.087 0.000 1.873 123 A HA -0.298 4.024 4.320 0.003 0.000 0.218 123 A C 2.035 179.498 177.584 -0.201 0.000 1.193 123 A CA 2.364 54.296 52.037 -0.176 0.000 0.629 123 A CB -0.568 18.430 19.000 -0.003 0.000 0.826 123 A HN 0.471 nan 8.150 nan 0.000 0.447 124 K N -0.610 119.832 120.400 0.069 0.000 2.155 124 K HA -0.083 4.238 4.320 0.003 0.000 0.203 124 K C 1.651 178.300 176.600 0.082 0.000 1.052 124 K CA 1.274 57.689 56.287 0.215 0.000 0.948 124 K CB -0.374 32.246 32.500 0.200 0.000 0.728 124 K HN 0.550 nan 8.250 nan 0.000 0.448 125 E N 0.829 121.033 120.200 0.007 0.000 2.108 125 E HA -0.242 4.110 4.350 0.003 0.000 0.203 125 E C 2.164 178.742 176.600 -0.037 0.000 1.022 125 E CA 2.130 58.526 56.400 -0.006 0.000 0.823 125 E CB -0.322 29.368 29.700 -0.018 0.000 0.744 125 E HN 0.513 nan 8.360 nan 0.000 0.456 126 C N -0.325 118.879 119.300 -0.160 0.000 2.457 126 C HA -0.037 4.425 4.460 0.003 0.000 0.278 126 C C 2.361 177.288 174.990 -0.105 0.000 1.309 126 C CA 0.004 58.901 59.018 -0.202 0.000 1.735 126 C CB -1.230 26.274 27.740 -0.393 0.000 1.992 126 C HN 0.333 nan 8.230 nan 0.000 0.493 127 F N 2.170 122.129 119.950 0.015 0.000 2.234 127 F HA -0.151 4.377 4.527 0.003 0.000 0.299 127 F C 2.740 178.556 175.800 0.026 0.000 1.087 127 F CA 1.556 59.583 58.000 0.044 0.000 1.340 127 F CB -0.473 38.567 39.000 0.066 0.000 1.031 127 F HN 0.408 nan 8.300 nan 0.000 0.500 128 E N 0.943 121.259 120.200 0.193 0.000 2.150 128 E HA -0.186 4.166 4.350 0.003 0.000 0.193 128 E C 2.020 178.640 176.600 0.034 0.000 0.985 128 E CA 1.163 57.621 56.400 0.096 0.000 0.814 128 E CB -0.633 29.108 29.700 0.070 0.000 0.752 128 E HN 0.465 nan 8.360 nan 0.000 0.466 129 L N 1.003 122.264 121.223 0.063 0.000 2.109 129 L HA -0.114 4.228 4.340 0.003 0.000 0.207 129 L C 2.597 179.461 176.870 -0.009 0.000 1.086 129 L CA 0.500 55.395 54.840 0.092 0.000 0.760 129 L CB -0.185 41.985 42.059 0.185 0.000 0.910 129 L HN 0.048 nan 8.230 nan 0.000 0.437 130 V N 0.394 120.323 119.914 0.024 0.000 2.220 130 V HA -0.338 3.784 4.120 0.003 0.000 0.246 130 V C 2.335 178.357 176.094 -0.119 0.000 1.049 130 V CA 2.143 64.424 62.300 -0.033 0.000 1.003 130 V CB -0.356 31.517 31.823 0.082 0.000 0.634 130 V HN 0.273 nan 8.190 nan 0.000 0.444 131 I N -0.459 120.071 120.570 -0.067 0.000 2.143 131 I HA -0.428 3.744 4.170 0.003 0.000 0.245 131 I C 2.720 178.744 176.117 -0.154 0.000 1.068 131 I CA 2.009 63.256 61.300 -0.089 0.000 1.326 131 I CB -0.401 37.569 38.000 -0.049 0.000 1.028 131 I HN 0.427 nan 8.210 nan 0.000 0.412 132 Q N -0.825 118.837 119.800 -0.230 0.000 2.079 132 Q HA -0.185 4.157 4.340 0.003 0.000 0.200 132 Q C 2.034 177.729 176.000 -0.509 0.000 0.974 132 Q CA 1.284 56.850 55.803 -0.395 0.000 0.840 132 Q CB 0.070 28.465 28.738 -0.573 0.000 0.898 132 Q HN 0.658 nan 8.270 nan 0.000 0.430 133 H N -1.630 117.248 119.070 -0.320 0.000 2.481 133 H HA 0.143 4.701 4.556 0.003 0.000 0.291 133 H C 0.710 175.849 175.328 -0.316 0.000 1.009 133 H CA 0.205 56.010 56.048 -0.406 0.000 1.282 133 H CB 0.091 29.359 29.762 -0.822 0.000 1.457 133 H HN 0.005 nan 8.280 nan 0.000 0.525 134 S N 2.188 117.753 115.700 -0.224 0.000 2.509 134 S HA -0.060 4.412 4.470 0.003 0.000 0.287 134 S C 1.177 175.765 174.600 -0.020 0.000 1.248 134 S CA -0.350 57.828 58.200 -0.037 0.000 1.089 134 S CB 0.139 63.349 63.200 0.016 0.000 0.900 134 S HN 0.244 nan 8.310 nan 0.000 0.496 135 N N 3.686 122.398 118.700 0.020 0.000 2.588 135 N HA -0.075 4.667 4.740 0.003 0.000 0.190 135 N C -0.071 175.445 175.510 0.011 0.000 1.094 135 N CA 0.514 53.573 53.050 0.015 0.000 0.921 135 N CB -0.081 38.426 38.487 0.033 0.000 0.959 135 N HN 0.638 nan 8.380 nan 0.000 0.448 136 D N 0.745 121.153 120.400 0.015 0.000 2.344 136 D HA -0.028 4.614 4.640 0.003 0.000 0.253 136 D C 0.816 177.100 176.300 -0.026 0.000 1.255 136 D CA 0.081 54.084 54.000 0.005 0.000 0.894 136 D CB 0.610 41.421 40.800 0.018 0.000 1.067 136 D HN 0.118 nan 8.370 nan 0.000 0.492 137 E N 3.474 123.661 120.200 -0.021 0.000 1.997 137 E HA -0.221 4.131 4.350 0.003 0.000 0.201 137 E C 1.581 178.149 176.600 -0.053 0.000 1.011 137 E CA 0.805 57.184 56.400 -0.033 0.000 0.847 137 E CB -0.124 29.564 29.700 -0.020 0.000 0.787 137 E HN 0.568 nan 8.360 nan 0.000 0.472 138 K N 0.412 120.787 120.400 -0.042 0.000 2.206 138 K HA -0.243 4.079 4.320 0.003 0.000 0.211 138 K C 2.240 178.766 176.600 -0.123 0.000 1.047 138 K CA 1.712 57.966 56.287 -0.055 0.000 0.933 138 K CB -0.315 32.172 32.500 -0.023 0.000 0.721 138 K HN 0.028 nan 8.250 nan 0.000 0.471 139 L N 0.596 121.730 121.223 -0.148 0.000 2.313 139 L HA -0.065 4.277 4.340 0.003 0.000 0.214 139 L C 1.893 178.602 176.870 -0.269 0.000 1.119 139 L CA 1.316 55.990 54.840 -0.277 0.000 0.809 139 L CB 0.050 41.988 42.059 -0.201 0.000 0.933 139 L HN 0.109 nan 8.230 nan 0.000 0.449 140 K N -0.782 119.526 120.400 -0.154 0.000 2.243 140 K HA 0.037 4.359 4.320 0.003 0.000 0.201 140 K C 1.946 178.482 176.600 -0.107 0.000 1.051 140 K CA 0.884 57.100 56.287 -0.119 0.000 0.970 140 K CB 0.035 32.486 32.500 -0.082 0.000 0.755 140 K HN 0.250 nan 8.250 nan 0.000 0.465 141 I N 1.802 122.310 120.570 -0.103 0.000 2.113 141 I HA -0.315 3.857 4.170 0.003 0.000 0.238 141 I C 2.189 178.261 176.117 -0.076 0.000 1.070 141 I CA 1.508 62.762 61.300 -0.075 0.000 1.332 141 I CB -0.312 37.651 38.000 -0.060 0.000 1.044 141 I HN 0.055 nan 8.210 nan 0.000 0.402 142 K N 1.068 121.399 120.400 -0.116 0.000 2.000 142 K HA -0.254 4.068 4.320 0.003 0.000 0.218 142 K C 2.268 178.870 176.600 0.003 0.000 1.053 142 K CA 1.965 58.215 56.287 -0.063 0.000 0.946 142 K CB -0.589 31.720 32.500 -0.318 0.000 0.723 142 K HN 0.363 nan 8.250 nan 0.000 0.446 143 A N 1.122 123.844 122.820 -0.164 0.000 2.042 143 A HA -0.289 4.033 4.320 0.003 0.000 0.222 143 A C 2.135 179.696 177.584 -0.039 0.000 1.167 143 A CA 1.962 54.004 52.037 0.007 0.000 0.649 143 A CB -0.494 18.539 19.000 0.054 0.000 0.809 143 A HN 0.318 nan 8.150 nan 0.000 0.457 144 Q N 0.065 119.840 119.800 -0.042 0.000 2.062 144 Q HA -0.050 4.292 4.340 0.003 0.000 0.196 144 Q C 2.277 178.238 176.000 -0.065 0.000 0.967 144 Q CA 1.996 57.773 55.803 -0.045 0.000 0.832 144 Q CB -0.423 28.290 28.738 -0.042 0.000 0.899 144 Q HN 0.596 nan 8.270 nan 0.000 0.442 145 S N -0.285 115.378 115.700 -0.063 0.000 2.365 145 S HA -0.202 4.270 4.470 0.003 0.000 0.225 145 S C 1.773 176.264 174.600 -0.182 0.000 1.039 145 S CA 1.565 59.699 58.200 -0.110 0.000 1.033 145 S CB -0.734 62.395 63.200 -0.118 0.000 0.887 145 S HN 0.461 nan 8.310 nan 0.000 0.447 146 Y N 0.774 120.874 120.300 -0.333 0.000 2.256 146 Y HA -0.077 4.475 4.550 0.003 0.000 0.288 146 Y C 2.249 177.905 175.900 -0.406 0.000 1.155 146 Y CA 0.674 58.458 58.100 -0.527 0.000 1.203 146 Y CB -0.252 37.412 38.460 -1.327 0.000 0.980 146 Y HN 0.164 nan 8.280 nan 0.000 0.530 147 L N -0.139 120.982 121.223 -0.171 0.000 2.109 147 L HA -0.152 4.190 4.340 0.003 0.000 0.207 147 L C 1.670 178.521 176.870 -0.032 0.000 1.086 147 L CA 1.702 56.515 54.840 -0.045 0.000 0.760 147 L CB -0.717 41.342 42.059 0.000 0.000 0.910 147 L HN 0.132 nan 8.230 nan 0.000 0.437 148 D N -0.626 119.738 120.400 -0.060 0.000 2.123 148 D HA -0.052 4.590 4.640 0.003 0.000 0.200 148 D C 2.132 178.395 176.300 -0.061 0.000 0.976 148 D CA 1.352 55.321 54.000 -0.052 0.000 0.831 148 D CB -0.012 40.753 40.800 -0.058 0.000 0.974 148 D HN 0.345 nan 8.370 nan 0.000 0.469 149 A N 0.536 123.296 122.820 -0.099 0.000 2.067 149 A HA -0.052 4.270 4.320 0.003 0.000 0.219 149 A C 2.273 179.818 177.584 -0.065 0.000 1.158 149 A CA 0.521 52.495 52.037 -0.105 0.000 0.661 149 A CB -0.481 18.411 19.000 -0.179 0.000 0.801 149 A HN 0.164 nan 8.150 nan 0.000 0.452 150 I N -2.049 118.499 120.570 -0.038 0.000 2.277 150 I HA -0.124 4.048 4.170 0.003 0.000 0.243 150 I C 0.544 176.665 176.117 0.008 0.000 1.094 150 I CA 0.596 61.900 61.300 0.007 0.000 1.393 150 I CB -0.023 38.014 38.000 0.061 0.000 1.078 150 I HN 0.363 nan 8.210 nan 0.000 0.417 151 Q N 0.000 119.803 119.800 0.005 0.000 2.315 151 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 151 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 151 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 151 Q HN 0.000 nan 8.270 nan 0.000 0.481