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 1ux2_1_I DATA FIRST_RESID 0 DATA SEQUENCE EFDRADILYN IRQTSRPDVI PTQRDRPVAV SVSLKFINIL EVNEITNEVD DATA SEQUENCE VVFWQQTTWS DRTLAWNSSH SPDQVSVPIS SLWVPDLAAY NAISKPEVLT DATA SEQUENCE PQLARVVSDG EVLYMPSIRQ RFScDVSGVD TESGATcRIK IGSWTHHSRE DATA SEQUENCE ISVDPTTENS DDSEYFSQYS RFEILDVTQK KNSVTYSCCP EAYEDVEVSL DATA SEQUENCE NFRKKG 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.428 176.600 -0.287 0.000 1.382 0 E CA 0.000 56.257 56.400 -0.238 0.000 0.976 0 E CB 0.000 29.547 29.700 -0.254 0.000 0.812 1 F N 3.646 123.631 119.950 0.058 0.000 2.391 1 F HA 0.332 4.859 4.527 -0.000 0.000 0.359 1 F C 0.127 175.916 175.800 -0.018 0.000 1.122 1 F CA -0.744 57.258 58.000 0.003 0.000 1.120 1 F CB 0.805 39.788 39.000 -0.028 0.000 1.142 1 F HN 0.177 nan 8.300 nan 0.000 0.483 2 D N 1.818 122.295 120.400 0.127 0.000 2.433 2 D HA 0.204 4.844 4.640 -0.000 0.000 0.255 2 D C 1.087 177.389 176.300 0.003 0.000 1.226 2 D CA -0.552 53.482 54.000 0.057 0.000 1.015 2 D CB 0.599 41.415 40.800 0.026 0.000 1.091 2 D HN 0.428 nan 8.370 nan 0.000 0.527 3 R N -0.569 119.918 120.500 -0.022 0.000 2.120 3 R HA -0.051 4.289 4.340 -0.000 0.000 0.234 3 R C 2.077 178.329 176.300 -0.081 0.000 1.123 3 R CA 1.350 57.406 56.100 -0.073 0.000 0.975 3 R CB -0.518 29.757 30.300 -0.041 0.000 0.866 3 R HN 0.581 nan 8.270 nan 0.000 0.446 4 A N 1.443 124.238 122.820 -0.041 0.000 1.933 4 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 4 A C 1.465 179.041 177.584 -0.014 0.000 1.175 4 A CA 1.730 53.749 52.037 -0.030 0.000 0.628 4 A CB -0.263 18.718 19.000 -0.031 0.000 0.814 4 A HN 0.163 nan 8.150 nan 0.000 0.444 5 D N -0.048 120.345 120.400 -0.012 0.000 2.123 5 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 5 D C 1.881 178.124 176.300 -0.096 0.000 0.976 5 D CA 1.043 55.057 54.000 0.024 0.000 0.831 5 D CB -0.327 40.553 40.800 0.133 0.000 0.974 5 D HN 0.519 nan 8.370 nan 0.000 0.469 6 I N 0.557 120.966 120.570 -0.269 0.000 2.179 6 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 6 I C 2.414 178.312 176.117 -0.365 0.000 1.088 6 I CA 0.796 61.762 61.300 -0.556 0.000 1.357 6 I CB -0.152 37.288 38.000 -0.934 0.000 1.051 6 I HN -0.060 nan 8.210 nan 0.000 0.409 7 L N -0.777 120.312 121.223 -0.223 0.000 2.093 7 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 7 L C 2.620 179.453 176.870 -0.061 0.000 1.085 7 L CA 1.335 56.096 54.840 -0.132 0.000 0.755 7 L CB -0.679 41.332 42.059 -0.081 0.000 0.904 7 L HN 0.237 nan 8.230 nan 0.000 0.435 8 Y N 1.234 121.455 120.300 -0.131 0.000 2.097 8 Y HA -0.301 4.249 4.550 -0.000 0.000 0.282 8 Y C 2.488 178.328 175.900 -0.100 0.000 1.152 8 Y CA 1.863 59.907 58.100 -0.094 0.000 1.136 8 Y CB -0.282 38.134 38.460 -0.074 0.000 0.975 8 Y HN 0.224 nan 8.280 nan 0.000 0.498 9 N N 0.609 119.209 118.700 -0.167 0.000 2.104 9 N HA -0.202 4.538 4.740 -0.000 0.000 0.190 9 N C 2.007 177.388 175.510 -0.216 0.000 1.024 9 N CA 1.996 54.902 53.050 -0.239 0.000 0.853 9 N CB -0.553 37.810 38.487 -0.207 0.000 1.008 9 N HN 0.472 nan 8.380 nan 0.000 0.424 10 I N 0.727 121.191 120.570 -0.177 0.000 2.179 10 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 10 I C 2.640 178.690 176.117 -0.111 0.000 1.088 10 I CA 0.926 62.159 61.300 -0.112 0.000 1.357 10 I CB -0.157 37.789 38.000 -0.091 0.000 1.051 10 I HN 0.105 nan 8.210 nan 0.000 0.409 11 R N 0.429 120.844 120.500 -0.142 0.000 2.073 11 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 11 R C 2.352 178.554 176.300 -0.163 0.000 1.134 11 R CA 1.329 57.353 56.100 -0.127 0.000 0.952 11 R CB -0.081 30.151 30.300 -0.113 0.000 0.850 11 R HN 0.377 nan 8.270 nan 0.000 0.433 12 Q N -0.859 118.770 119.800 -0.284 0.000 2.224 12 Q HA -0.089 4.251 4.340 -0.000 0.000 0.203 12 Q C 1.692 177.595 176.000 -0.163 0.000 0.970 12 Q CA 2.001 57.636 55.803 -0.280 0.000 0.865 12 Q CB 0.140 28.581 28.738 -0.494 0.000 0.922 12 Q HN 0.513 nan 8.270 nan 0.000 0.445 13 T N -4.928 109.547 114.554 -0.131 0.000 2.975 13 T HA 0.172 4.522 4.350 -0.000 0.000 0.261 13 T C 0.770 175.448 174.700 -0.036 0.000 0.984 13 T CA -0.050 62.004 62.100 -0.076 0.000 0.911 13 T CB 0.318 69.142 68.868 -0.073 0.000 1.127 13 T HN -0.011 nan 8.240 nan 0.000 0.514 14 S N 1.607 117.290 115.700 -0.029 0.000 2.531 14 S HA 0.394 4.864 4.470 -0.000 0.000 0.279 14 S C -0.131 174.485 174.600 0.027 0.000 1.305 14 S CA -0.619 57.591 58.200 0.016 0.000 1.058 14 S CB 0.111 63.330 63.200 0.031 0.000 0.899 14 S HN 0.440 nan 8.310 nan 0.000 0.493 15 R N 5.265 125.794 120.500 0.049 0.000 2.346 15 R HA 0.304 4.644 4.340 -0.000 0.000 0.309 15 R C -1.993 174.380 176.300 0.121 0.000 1.119 15 R CA -1.808 54.327 56.100 0.058 0.000 1.112 15 R CB 0.936 31.257 30.300 0.035 0.000 1.132 15 R HN 0.471 nan 8.270 nan 0.000 0.538 16 P HA -0.076 nan 4.420 nan 0.000 0.230 16 P C -0.097 177.356 177.300 0.255 0.000 1.158 16 P CA 0.888 64.099 63.100 0.185 0.000 0.769 16 P CB 0.399 32.153 31.700 0.089 0.000 0.807 17 D N -1.205 119.318 120.400 0.204 0.000 2.339 17 D HA 0.056 4.696 4.640 -0.000 0.000 0.217 17 D C 0.110 176.569 176.300 0.266 0.000 1.050 17 D CA 0.364 54.499 54.000 0.226 0.000 0.856 17 D CB 0.586 41.460 40.800 0.124 0.000 0.922 17 D HN 0.049 nan 8.370 nan 0.000 0.518 18 V N 2.439 122.473 119.914 0.199 0.000 2.328 18 V HA 0.222 4.341 4.120 -0.000 0.000 0.278 18 V C 0.481 176.334 176.094 -0.401 0.000 1.021 18 V CA -0.973 61.318 62.300 -0.015 0.000 0.838 18 V CB 1.980 33.784 31.823 -0.032 0.000 0.999 18 V HN 0.028 nan 8.190 nan 0.000 0.447 19 I N 8.322 128.527 120.570 -0.609 0.000 2.662 19 I HA 0.151 4.321 4.170 -0.000 0.000 0.285 19 I C -1.294 174.323 176.117 -0.834 0.000 1.161 19 I CA -1.221 59.300 61.300 -1.298 0.000 1.415 19 I CB 1.342 38.836 38.000 -0.842 0.000 1.385 19 I HN 0.492 nan 8.210 nan 0.000 0.552 20 P HA 0.049 nan 4.420 nan 0.000 0.228 20 P C -0.301 176.816 177.300 -0.305 0.000 1.748 20 P CA -0.325 62.525 63.100 -0.416 0.000 0.909 20 P CB -1.128 30.421 31.700 -0.252 0.000 1.882 21 T N -1.240 113.132 114.554 -0.303 0.000 2.853 21 T HA 0.161 4.511 4.350 -0.000 0.000 0.298 21 T C 0.199 174.826 174.700 -0.122 0.000 0.978 21 T CA -0.423 61.560 62.100 -0.195 0.000 1.152 21 T CB 0.682 69.444 68.868 -0.177 0.000 0.914 21 T HN 0.064 nan 8.240 nan 0.000 0.539 22 Q N 1.987 121.736 119.800 -0.085 0.000 2.316 22 Q HA 0.387 4.727 4.340 -0.000 0.000 0.264 22 Q C 0.453 176.428 176.000 -0.042 0.000 0.987 22 Q CA -0.581 55.188 55.803 -0.056 0.000 0.852 22 Q CB 1.684 30.397 28.738 -0.041 0.000 1.287 22 Q HN 0.931 nan 8.270 nan 0.000 0.448 23 R N 1.847 122.327 120.500 -0.034 0.000 3.641 23 R HA -0.260 4.080 4.340 -0.000 0.000 0.286 23 R C -0.697 175.589 176.300 -0.023 0.000 1.153 23 R CA 0.822 56.908 56.100 -0.024 0.000 0.775 23 R CB -1.001 29.288 30.300 -0.019 0.000 1.215 23 R HN 0.878 nan 8.270 nan 0.000 0.474 24 D N -1.085 119.297 120.400 -0.030 0.000 2.983 24 D HA -0.210 4.430 4.640 -0.000 0.000 0.225 24 D C -0.516 175.771 176.300 -0.021 0.000 1.174 24 D CA 1.804 55.788 54.000 -0.025 0.000 0.831 24 D CB -0.185 40.608 40.800 -0.013 0.000 1.104 24 D HN 0.530 nan 8.370 nan 0.000 0.421 25 R N 0.373 120.857 120.500 -0.027 0.000 2.500 25 R HA 0.511 4.851 4.340 -0.000 0.000 0.277 25 R C -2.117 174.162 176.300 -0.034 0.000 1.026 25 R CA -1.564 54.523 56.100 -0.020 0.000 1.058 25 R CB 0.659 30.950 30.300 -0.015 0.000 1.078 25 R HN 0.067 nan 8.270 nan 0.000 0.509 26 P HA 0.001 nan 4.420 nan 0.000 0.272 26 P C -0.287 176.991 177.300 -0.037 0.000 1.223 26 P CA -0.207 62.872 63.100 -0.035 0.000 0.784 26 P CB 0.546 32.245 31.700 -0.002 0.000 0.923 27 V N 1.970 121.843 119.914 -0.069 0.000 2.479 27 V HA 0.191 4.311 4.120 -0.000 0.000 0.281 27 V C 1.080 177.207 176.094 0.056 0.000 1.031 27 V CA -0.119 62.165 62.300 -0.026 0.000 1.038 27 V CB -0.009 31.755 31.823 -0.099 0.000 0.981 27 V HN 0.685 nan 8.190 nan 0.000 0.478 28 A N 6.150 129.026 122.820 0.092 0.000 2.376 28 A HA 0.562 4.882 4.320 -0.000 0.000 0.298 28 A C -0.250 177.444 177.584 0.183 0.000 1.271 28 A CA -0.285 51.819 52.037 0.112 0.000 0.926 28 A CB 0.028 19.080 19.000 0.088 0.000 1.141 28 A HN 0.662 nan 8.150 nan 0.000 0.539 29 V N 3.078 123.100 119.914 0.179 0.000 2.394 29 V HA 0.313 4.433 4.120 -0.000 0.000 0.282 29 V C 0.526 176.727 176.094 0.179 0.000 1.031 29 V CA -0.251 62.185 62.300 0.228 0.000 0.881 29 V CB 1.474 33.400 31.823 0.172 0.000 0.982 29 V HN 0.820 nan 8.190 nan 0.000 0.451 30 S N 3.855 119.675 115.700 0.201 0.000 2.457 30 S HA 0.655 5.125 4.470 -0.000 0.000 0.289 30 S C -0.334 174.351 174.600 0.143 0.000 1.163 30 S CA -0.468 57.819 58.200 0.144 0.000 1.078 30 S CB 1.450 64.726 63.200 0.126 0.000 0.987 30 S HN 0.492 nan 8.310 nan 0.000 0.482 31 V N 2.727 122.701 119.914 0.100 0.000 2.588 31 V HA 0.719 4.839 4.120 -0.000 0.000 0.304 31 V C -0.205 175.919 176.094 0.050 0.000 1.042 31 V CA -0.565 61.783 62.300 0.080 0.000 0.877 31 V CB 1.876 33.734 31.823 0.057 0.000 0.996 31 V HN 0.762 nan 8.190 nan 0.000 0.425 32 S N 4.699 120.427 115.700 0.047 0.000 2.619 32 S HA 0.683 5.153 4.470 -0.000 0.000 0.280 32 S C -1.110 173.488 174.600 -0.004 0.000 1.150 32 S CA -0.534 57.681 58.200 0.024 0.000 0.978 32 S CB 0.912 64.145 63.200 0.055 0.000 1.041 32 S HN 0.601 nan 8.310 nan 0.000 0.485 33 L N 4.598 125.758 121.223 -0.105 0.000 2.275 33 L HA 0.585 4.925 4.340 -0.000 0.000 0.288 33 L C -0.215 176.487 176.870 -0.281 0.000 1.046 33 L CA -0.802 53.875 54.840 -0.270 0.000 0.805 33 L CB 1.000 42.657 42.059 -0.670 0.000 1.193 33 L HN 0.406 nan 8.230 nan 0.000 0.426 34 K N 4.227 124.510 120.400 -0.196 0.000 2.367 34 K HA 0.427 4.747 4.320 -0.000 0.000 0.263 34 K C -0.748 175.699 176.600 -0.256 0.000 1.000 34 K CA -0.433 55.772 56.287 -0.136 0.000 0.891 34 K CB 1.253 33.729 32.500 -0.040 0.000 1.117 34 K HN 0.191 nan 8.250 nan 0.000 0.443 35 F N 3.027 122.993 119.950 0.027 0.000 2.443 35 F HA 0.126 4.653 4.527 -0.000 0.000 0.353 35 F C 1.711 177.613 175.800 0.170 0.000 1.101 35 F CA -0.307 57.759 58.000 0.111 0.000 1.226 35 F CB 0.549 39.585 39.000 0.060 0.000 1.140 35 F HN 0.336 nan 8.300 nan 0.000 0.557 36 I N 0.796 121.527 120.570 0.269 0.000 3.565 36 I HA 0.131 4.301 4.170 -0.000 0.000 0.287 36 I C 0.311 176.355 176.117 -0.122 0.000 1.193 36 I CA 0.646 61.953 61.300 0.012 0.000 1.402 36 I CB -0.399 37.520 38.000 -0.136 0.000 1.284 36 I HN 0.479 nan 8.210 nan 0.000 0.454 37 N N 0.265 119.011 118.700 0.078 0.000 2.484 37 N HA 0.472 5.212 4.740 -0.000 0.000 0.269 37 N C -1.502 174.150 175.510 0.237 0.000 1.237 37 N CA -0.328 52.692 53.050 -0.051 0.000 0.838 37 N CB 3.035 41.482 38.487 -0.067 0.000 1.593 37 N HN -0.147 nan 8.380 nan 0.000 0.485 38 I N 3.149 123.868 120.570 0.248 0.000 2.382 38 I HA 0.287 4.457 4.170 -0.000 0.000 0.285 38 I C 1.131 177.352 176.117 0.173 0.000 1.007 38 I CA -0.309 61.052 61.300 0.101 0.000 1.142 38 I CB 1.700 39.614 38.000 -0.143 0.000 1.289 38 I HN 0.431 nan 8.210 nan 0.000 0.453 39 L N 4.246 125.540 121.223 0.118 0.000 2.316 39 L HA 0.332 4.672 4.340 -0.000 0.000 0.207 39 L C 0.655 177.648 176.870 0.205 0.000 1.070 39 L CA 0.658 55.595 54.840 0.163 0.000 0.820 39 L CB 0.297 42.419 42.059 0.106 0.000 0.992 39 L HN 0.567 nan 8.230 nan 0.000 0.466 40 E N -0.378 119.900 120.200 0.130 0.000 2.335 40 E HA 0.496 4.846 4.350 -0.000 0.000 0.280 40 E C -1.760 174.878 176.600 0.063 0.000 0.918 40 E CA -0.318 56.170 56.400 0.146 0.000 0.765 40 E CB 3.020 32.784 29.700 0.107 0.000 1.218 40 E HN -0.270 nan 8.360 nan 0.000 0.425 41 V N 3.577 123.562 119.914 0.119 0.000 2.841 41 V HA 0.504 4.624 4.120 -0.000 0.000 0.310 41 V C -0.916 175.255 176.094 0.128 0.000 1.090 41 V CA -0.870 61.474 62.300 0.074 0.000 0.930 41 V CB 2.217 34.036 31.823 -0.007 0.000 1.014 41 V HN 0.627 nan 8.190 nan 0.000 0.425 42 N N 2.472 121.231 118.700 0.098 0.000 2.549 42 N HA 0.267 5.007 4.740 -0.000 0.000 0.281 42 N C 0.359 175.912 175.510 0.072 0.000 1.084 42 N CA -0.311 52.791 53.050 0.086 0.000 0.862 42 N CB 2.312 40.840 38.487 0.069 0.000 1.333 42 N HN 0.825 nan 8.380 nan 0.000 0.523 43 E N 3.266 123.506 120.200 0.067 0.000 2.285 43 E HA -0.002 4.348 4.350 -0.000 0.000 0.194 43 E C 1.312 177.935 176.600 0.038 0.000 0.997 43 E CA 0.499 56.928 56.400 0.048 0.000 0.845 43 E CB 0.385 30.108 29.700 0.039 0.000 0.782 43 E HN 0.572 nan 8.360 nan 0.000 0.491 44 I N 0.789 121.383 120.570 0.040 0.000 2.233 44 I HA -0.170 4.000 4.170 -0.000 0.000 0.243 44 I C 2.607 178.744 176.117 0.033 0.000 1.093 44 I CA 1.567 62.886 61.300 0.032 0.000 1.380 44 I CB -1.546 36.472 38.000 0.031 0.000 1.067 44 I HN 0.180 nan 8.210 nan 0.000 0.413 45 T N -2.496 112.081 114.554 0.038 0.000 3.081 45 T HA 0.065 4.415 4.350 -0.000 0.000 0.255 45 T C 0.778 175.504 174.700 0.043 0.000 1.113 45 T CA -0.069 62.053 62.100 0.037 0.000 1.082 45 T CB -0.266 68.624 68.868 0.037 0.000 0.939 45 T HN 0.234 nan 8.240 nan 0.000 0.506 46 N N 2.149 120.878 118.700 0.049 0.000 2.727 46 N HA -0.122 4.618 4.740 -0.000 0.000 0.251 46 N C -1.089 174.464 175.510 0.071 0.000 1.040 46 N CA 0.783 53.868 53.050 0.057 0.000 0.712 46 N CB -1.186 37.331 38.487 0.050 0.000 0.912 46 N HN 0.764 nan 8.380 nan 0.000 0.545 47 E N -0.553 119.691 120.200 0.074 0.000 2.272 47 E HA 0.612 4.962 4.350 -0.000 0.000 0.269 47 E C -0.132 176.518 176.600 0.083 0.000 0.877 47 E CA -0.998 55.450 56.400 0.080 0.000 0.755 47 E CB 2.374 32.109 29.700 0.058 0.000 1.192 47 E HN 0.141 nan 8.360 nan 0.000 0.422 48 V N -0.894 119.082 119.914 0.103 0.000 2.769 48 V HA 0.627 4.747 4.120 -0.000 0.000 0.312 48 V C -0.887 175.270 176.094 0.106 0.000 1.061 48 V CA -0.840 61.501 62.300 0.068 0.000 0.931 48 V CB 2.128 33.948 31.823 -0.005 0.000 1.010 48 V HN 0.603 nan 8.190 nan 0.000 0.433 49 D N 1.958 122.397 120.400 0.065 0.000 2.408 49 D HA 0.700 5.340 4.640 -0.000 0.000 0.243 49 D C -0.914 175.459 176.300 0.120 0.000 1.075 49 D CA -0.035 54.020 54.000 0.092 0.000 0.832 49 D CB 1.872 42.709 40.800 0.061 0.000 1.162 49 D HN 0.602 nan 8.370 nan 0.000 0.515 50 V N 2.718 122.775 119.914 0.238 0.000 3.040 50 V HA 0.560 4.680 4.120 -0.000 0.000 0.312 50 V C -0.299 176.005 176.094 0.349 0.000 1.115 50 V CA -0.894 61.594 62.300 0.314 0.000 0.998 50 V CB 2.381 34.453 31.823 0.416 0.000 1.042 50 V HN 0.360 nan 8.190 nan 0.000 0.433 51 V N 3.678 123.787 119.914 0.325 0.000 2.444 51 V HA 0.687 4.807 4.120 -0.000 0.000 0.294 51 V C -0.865 175.394 176.094 0.275 0.000 1.022 51 V CA -0.447 61.967 62.300 0.190 0.000 0.850 51 V CB 1.158 33.038 31.823 0.094 0.000 0.992 51 V HN 0.802 nan 8.190 nan 0.000 0.426 52 F N 1.843 121.837 119.950 0.072 0.000 2.619 52 F HA 0.785 5.312 4.527 -0.000 0.000 0.308 52 F C -1.446 174.397 175.800 0.071 0.000 1.097 52 F CA -1.404 56.548 58.000 -0.080 0.000 0.953 52 F CB 1.180 39.971 39.000 -0.349 0.000 1.287 52 F HN 0.332 nan 8.300 nan 0.000 0.446 53 W N 2.806 124.085 121.300 -0.036 0.000 2.345 53 W HA 0.361 5.021 4.660 -0.000 0.000 0.308 53 W C 0.041 176.562 176.519 0.004 0.000 1.273 53 W CA -0.768 56.512 57.345 -0.108 0.000 1.243 53 W CB 0.799 30.175 29.460 -0.139 0.000 1.260 53 W HN 0.720 nan 8.180 nan 0.000 0.509 54 Q N 2.952 122.855 119.800 0.172 0.000 2.673 54 Q HA 0.057 4.397 4.340 -0.000 0.000 0.224 54 Q C 0.157 176.180 176.000 0.039 0.000 1.226 54 Q CA -0.172 55.731 55.803 0.166 0.000 1.019 54 Q CB 0.333 29.176 28.738 0.175 0.000 1.312 54 Q HN 0.420 nan 8.270 nan 0.000 0.566 55 Q N 2.303 122.151 119.800 0.079 0.000 2.286 55 Q HA 0.106 4.446 4.340 -0.000 0.000 0.265 55 Q C -1.110 174.946 176.000 0.093 0.000 1.080 55 Q CA 0.493 56.332 55.803 0.059 0.000 0.906 55 Q CB 0.601 29.393 28.738 0.091 0.000 1.227 55 Q HN 0.426 nan 8.270 nan 0.000 0.409 56 T N 3.307 117.941 114.554 0.132 0.000 2.841 56 T HA 0.451 4.801 4.350 -0.000 0.000 0.285 56 T C -0.606 174.301 174.700 0.345 0.000 0.991 56 T CA -0.752 61.514 62.100 0.277 0.000 0.966 56 T CB 1.514 70.607 68.868 0.376 0.000 0.962 56 T HN 0.644 nan 8.240 nan 0.000 0.438 57 T N 0.460 115.219 114.554 0.340 0.000 2.893 57 T HA 0.854 5.204 4.350 -0.000 0.000 0.293 57 T C -1.153 173.817 174.700 0.450 0.000 1.027 57 T CA -1.007 61.228 62.100 0.225 0.000 0.988 57 T CB 1.580 70.494 68.868 0.076 0.000 1.043 57 T HN 0.909 nan 8.240 nan 0.000 0.461 58 W N 0.330 121.698 121.300 0.112 0.000 3.005 58 W HA 0.758 5.418 4.660 -0.000 0.000 0.343 58 W C -1.299 175.278 176.519 0.097 0.000 1.243 58 W CA -1.047 56.371 57.345 0.122 0.000 1.186 58 W CB 0.917 30.501 29.460 0.207 0.000 1.453 58 W HN 0.747 nan 8.180 nan 0.000 0.575 59 S N 1.146 116.977 115.700 0.219 0.000 2.475 59 S HA 0.446 4.916 4.470 -0.000 0.000 0.298 59 S C -1.482 173.234 174.600 0.192 0.000 1.119 59 S CA -0.345 57.898 58.200 0.072 0.000 1.085 59 S CB 1.018 64.249 63.200 0.053 0.000 1.028 59 S HN 0.508 nan 8.310 nan 0.000 0.489 60 D N 2.778 123.234 120.400 0.094 0.000 2.346 60 D HA 0.313 4.953 4.640 -0.000 0.000 0.255 60 D C 0.772 177.098 176.300 0.044 0.000 1.276 60 D CA -0.491 53.583 54.000 0.123 0.000 0.941 60 D CB 0.681 41.631 40.800 0.250 0.000 1.199 60 D HN 0.513 nan 8.370 nan 0.000 0.537 61 R N 0.985 121.494 120.500 0.015 0.000 2.280 61 R HA -0.025 4.315 4.340 -0.000 0.000 0.207 61 R C 1.568 177.872 176.300 0.007 0.000 1.043 61 R CA 0.881 56.978 56.100 -0.004 0.000 1.006 61 R CB -0.595 29.695 30.300 -0.016 0.000 0.885 61 R HN 0.474 nan 8.270 nan 0.000 0.467 62 T N -1.800 112.764 114.554 0.017 0.000 3.072 62 T HA 0.055 4.405 4.350 -0.000 0.000 0.266 62 T C 1.853 176.580 174.700 0.046 0.000 1.127 62 T CA 0.487 62.600 62.100 0.021 0.000 1.107 62 T CB -0.099 68.776 68.868 0.011 0.000 0.910 62 T HN 0.142 nan 8.240 nan 0.000 0.513 63 L N 0.488 121.752 121.223 0.069 0.000 2.446 63 L HA 0.407 4.747 4.340 -0.000 0.000 0.219 63 L C 1.799 178.787 176.870 0.196 0.000 1.116 63 L CA -0.241 54.672 54.840 0.121 0.000 0.844 63 L CB -0.588 41.547 42.059 0.126 0.000 0.970 63 L HN 0.306 nan 8.230 nan 0.000 0.457 64 A N 0.658 123.531 122.820 0.089 0.000 2.483 64 A HA 0.208 4.528 4.320 -0.000 0.000 0.238 64 A C -0.757 176.917 177.584 0.150 0.000 1.070 64 A CA 0.015 52.059 52.037 0.012 0.000 0.770 64 A CB -0.164 18.796 19.000 -0.067 0.000 1.008 64 A HN 0.409 nan 8.150 nan 0.000 0.497 65 W N 1.355 122.623 121.300 -0.054 0.000 3.029 65 W HA 0.554 5.214 4.660 -0.000 0.000 0.339 65 W C -0.623 175.909 176.519 0.021 0.000 1.198 65 W CA -1.159 56.145 57.345 -0.069 0.000 1.148 65 W CB 0.981 30.336 29.460 -0.175 0.000 1.451 65 W HN 0.522 nan 8.180 nan 0.000 0.564 66 N N 1.652 120.523 118.700 0.285 0.000 2.406 66 N HA 0.046 4.786 4.740 -0.000 0.000 0.265 66 N C 0.334 176.051 175.510 0.345 0.000 1.203 66 N CA 0.652 53.850 53.050 0.246 0.000 0.945 66 N CB 0.914 39.603 38.487 0.337 0.000 1.165 66 N HN 0.576 nan 8.380 nan 0.000 0.485 67 S N 0.779 116.523 115.700 0.073 0.000 2.574 67 S HA 0.010 4.480 4.470 -0.000 0.000 0.242 67 S C 1.498 176.127 174.600 0.048 0.000 0.982 67 S CA -0.178 58.108 58.200 0.144 0.000 0.977 67 S CB -0.277 62.905 63.200 -0.031 0.000 0.814 67 S HN 0.460 nan 8.310 nan 0.000 0.464 68 S N 1.471 117.165 115.700 -0.011 0.000 2.399 68 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 68 S C 0.913 175.230 174.600 -0.473 0.000 1.022 68 S CA 0.698 58.760 58.200 -0.231 0.000 0.983 68 S CB -0.699 62.355 63.200 -0.244 0.000 0.803 68 S HN 0.792 nan 8.310 nan 0.000 0.480 69 H N 0.276 119.387 119.070 0.068 0.000 2.637 69 H HA 0.550 5.106 4.556 -0.000 0.000 0.245 69 H C -0.607 174.769 175.328 0.079 0.000 1.190 69 H CA -0.240 55.835 56.048 0.045 0.000 0.934 69 H CB 0.462 30.222 29.762 -0.003 0.000 1.950 69 H HN 0.277 nan 8.280 nan 0.000 0.614 70 S N 1.071 116.902 115.700 0.219 0.000 2.618 70 S HA 0.407 4.876 4.470 -0.000 0.000 0.277 70 S C -2.691 172.076 174.600 0.278 0.000 1.138 70 S CA -1.261 57.105 58.200 0.277 0.000 0.844 70 S CB 2.627 66.101 63.200 0.457 0.000 1.127 70 S HN -0.010 nan 8.310 nan 0.000 0.474 71 P HA 0.078 nan 4.420 nan 0.000 0.264 71 P C -0.064 177.493 177.300 0.428 0.000 1.183 71 P CA 0.206 63.457 63.100 0.252 0.000 0.763 71 P CB 0.287 32.096 31.700 0.183 0.000 0.807 72 D N 1.844 122.411 120.400 0.278 0.000 2.363 72 D HA -0.001 4.639 4.640 -0.000 0.000 0.214 72 D C -0.094 176.341 176.300 0.224 0.000 1.093 72 D CA 0.390 54.503 54.000 0.187 0.000 0.837 72 D CB 0.371 41.167 40.800 -0.006 0.000 0.948 72 D HN 0.403 nan 8.370 nan 0.000 0.507 73 Q N -0.073 119.945 119.800 0.364 0.000 2.353 73 Q HA 0.503 4.843 4.340 -0.000 0.000 0.275 73 Q C -1.271 174.879 176.000 0.250 0.000 1.029 73 Q CA -0.990 54.990 55.803 0.294 0.000 0.848 73 Q CB 3.276 32.087 28.738 0.122 0.000 1.390 73 Q HN 0.099 nan 8.270 nan 0.000 0.401 74 V N -1.795 118.244 119.914 0.208 0.000 3.114 74 V HA 0.741 4.861 4.120 -0.000 0.000 0.308 74 V C -0.645 175.473 176.094 0.041 0.000 1.168 74 V CA -0.791 61.547 62.300 0.065 0.000 1.015 74 V CB 2.203 33.997 31.823 -0.049 0.000 1.050 74 V HN 0.664 nan 8.190 nan 0.000 0.433 75 S N 1.351 117.055 115.700 0.008 0.000 2.480 75 S HA 0.798 5.268 4.470 -0.000 0.000 0.286 75 S C -0.416 174.174 174.600 -0.017 0.000 1.180 75 S CA -0.489 57.710 58.200 -0.003 0.000 1.075 75 S CB 1.309 64.505 63.200 -0.007 0.000 0.996 75 S HN 0.832 nan 8.310 nan 0.000 0.487 76 V N 5.205 125.107 119.914 -0.020 0.000 2.638 76 V HA 0.412 4.532 4.120 -0.000 0.000 0.306 76 V C -2.499 173.571 176.094 -0.041 0.000 1.052 76 V CA -2.334 59.948 62.300 -0.030 0.000 0.885 76 V CB 1.857 33.667 31.823 -0.022 0.000 0.999 76 V HN 0.603 nan 8.190 nan 0.000 0.424 77 P HA 0.176 nan 4.420 nan 0.000 0.267 77 P C 1.157 178.408 177.300 -0.081 0.000 1.205 77 P CA -0.016 63.051 63.100 -0.056 0.000 0.765 77 P CB 0.453 32.128 31.700 -0.041 0.000 0.828 78 I N 1.040 121.523 120.570 -0.145 0.000 2.567 78 I HA -0.212 3.958 4.170 -0.000 0.000 0.257 78 I C 1.737 177.784 176.117 -0.117 0.000 1.184 78 I CA 1.782 62.962 61.300 -0.200 0.000 1.451 78 I CB -0.868 36.868 38.000 -0.440 0.000 1.089 78 I HN 0.256 nan 8.210 nan 0.000 0.441 79 S N 0.571 116.220 115.700 -0.086 0.000 2.469 79 S HA -0.076 4.394 4.470 -0.000 0.000 0.238 79 S C 1.763 176.346 174.600 -0.029 0.000 0.998 79 S CA 1.287 59.455 58.200 -0.053 0.000 0.957 79 S CB -0.583 62.591 63.200 -0.043 0.000 0.764 79 S HN 0.554 nan 8.310 nan 0.000 0.514 80 S N 0.670 116.355 115.700 -0.025 0.000 2.556 80 S HA 0.458 4.928 4.470 -0.000 0.000 0.216 80 S C 0.187 174.804 174.600 0.030 0.000 0.970 80 S CA -0.316 57.880 58.200 -0.006 0.000 0.912 80 S CB -0.123 63.066 63.200 -0.019 0.000 0.790 80 S HN 0.447 nan 8.310 nan 0.000 0.504 81 L N -0.130 121.122 121.223 0.047 0.000 2.341 81 L HA 0.546 4.886 4.340 -0.000 0.000 0.267 81 L C -0.627 176.351 176.870 0.180 0.000 1.009 81 L CA -1.050 53.874 54.840 0.140 0.000 0.819 81 L CB 1.137 43.298 42.059 0.172 0.000 1.323 81 L HN 0.290 nan 8.230 nan 0.000 0.425 82 W N 2.633 123.991 121.300 0.096 0.000 2.253 82 W HA 0.478 5.138 4.660 -0.000 0.000 0.322 82 W C -1.059 175.494 176.519 0.056 0.000 1.342 82 W CA -0.021 57.356 57.345 0.054 0.000 1.218 82 W CB 0.690 30.175 29.460 0.042 0.000 1.205 82 W HN 0.098 nan 8.180 nan 0.000 0.551 83 V N 8.650 128.019 119.914 -0.908 0.000 2.735 83 V HA 0.418 4.538 4.120 -0.000 0.000 0.310 83 V C -1.724 173.239 176.094 -1.885 0.000 1.061 83 V CA -2.272 59.321 62.300 -1.178 0.000 0.913 83 V CB 1.738 33.242 31.823 -0.532 0.000 1.005 83 V HN 0.499 nan 8.190 nan 0.000 0.428 84 P HA 0.105 nan 4.420 nan 0.000 0.268 84 P C -0.586 176.408 177.300 -0.510 0.000 1.205 84 P CA -0.003 62.420 63.100 -1.129 0.000 0.771 84 P CB 0.549 31.848 31.700 -0.668 0.000 0.858 85 D N 3.196 123.479 120.400 -0.196 0.000 2.994 85 D HA 0.086 4.726 4.640 -0.000 0.000 0.240 85 D C 0.193 176.544 176.300 0.085 0.000 1.195 85 D CA -0.147 53.836 54.000 -0.028 0.000 0.957 85 D CB -0.694 40.161 40.800 0.092 0.000 1.105 85 D HN 0.259 nan 8.370 nan 0.000 0.477 86 L N 0.355 121.596 121.223 0.030 0.000 2.439 86 L HA 0.517 4.857 4.340 -0.000 0.000 0.269 86 L C 0.519 177.460 176.870 0.118 0.000 1.179 86 L CA -0.456 54.444 54.840 0.100 0.000 0.828 86 L CB 0.962 43.056 42.059 0.058 0.000 1.106 86 L HN 0.292 nan 8.230 nan 0.000 0.467 87 A N 2.099 125.031 122.820 0.188 0.000 2.520 87 A HA 0.750 5.070 4.320 -0.000 0.000 0.298 87 A C -0.723 176.986 177.584 0.209 0.000 1.051 87 A CA -0.534 51.599 52.037 0.160 0.000 0.690 87 A CB 1.527 20.587 19.000 0.100 0.000 1.281 87 A HN 0.729 nan 8.150 nan 0.000 0.402 88 A N 1.372 124.307 122.820 0.191 0.000 2.347 88 A HA 0.526 4.846 4.320 -0.000 0.000 0.287 88 A C 0.316 178.105 177.584 0.340 0.000 1.199 88 A CA -0.319 51.854 52.037 0.227 0.000 0.851 88 A CB -0.323 18.932 19.000 0.426 0.000 1.118 88 A HN 0.825 nan 8.150 nan 0.000 0.525 89 Y N 2.140 122.562 120.300 0.204 0.000 2.224 89 Y HA -0.169 4.381 4.550 -0.000 0.000 0.289 89 Y C 1.885 177.884 175.900 0.166 0.000 1.146 89 Y CA 1.859 60.083 58.100 0.205 0.000 1.182 89 Y CB -0.343 38.225 38.460 0.181 0.000 0.983 89 Y HN 0.843 nan 8.280 nan 0.000 0.524 90 N N 0.012 118.926 118.700 0.356 0.000 2.238 90 N HA 0.239 4.979 4.740 -0.000 0.000 0.222 90 N C 0.088 175.781 175.510 0.304 0.000 1.133 90 N CA 0.278 53.499 53.050 0.285 0.000 0.854 90 N CB -0.252 38.387 38.487 0.254 0.000 1.041 90 N HN 0.030 nan 8.380 nan 0.000 0.510 91 A N 1.206 124.167 122.820 0.234 0.000 2.462 91 A HA 0.391 4.711 4.320 -0.000 0.000 0.243 91 A C 1.124 178.650 177.584 -0.096 0.000 1.076 91 A CA -0.518 51.463 52.037 -0.093 0.000 0.773 91 A CB -0.118 18.792 19.000 -0.150 0.000 1.010 91 A HN 0.513 nan 8.150 nan 0.000 0.493 92 I N 0.119 120.586 120.570 -0.171 0.000 4.081 92 I HA 0.304 4.474 4.170 -0.000 0.000 0.333 92 I C 0.335 176.380 176.117 -0.120 0.000 1.413 92 I CA 0.216 61.457 61.300 -0.098 0.000 1.110 92 I CB -0.057 37.916 38.000 -0.046 0.000 1.082 92 I HN 0.443 nan 8.210 nan 0.000 0.402 93 S N -0.090 115.505 115.700 -0.175 0.000 2.564 93 S HA 0.479 4.949 4.470 -0.000 0.000 0.274 93 S C -0.618 173.892 174.600 -0.151 0.000 1.124 93 S CA -0.910 57.204 58.200 -0.144 0.000 0.869 93 S CB 2.009 65.126 63.200 -0.138 0.000 1.105 93 S HN 0.127 nan 8.310 nan 0.000 0.472 94 K N 1.993 122.323 120.400 -0.116 0.000 2.448 94 K HA 0.198 4.518 4.320 -0.000 0.000 0.278 94 K C -2.340 174.199 176.600 -0.101 0.000 1.009 94 K CA -1.238 54.986 56.287 -0.106 0.000 0.995 94 K CB 0.090 32.538 32.500 -0.086 0.000 0.917 94 K HN 0.501 nan 8.250 nan 0.000 0.481 95 P HA -0.008 nan 4.420 nan 0.000 0.265 95 P C -0.762 176.493 177.300 -0.076 0.000 1.222 95 P CA 0.259 63.316 63.100 -0.071 0.000 0.767 95 P CB 0.327 32.007 31.700 -0.034 0.000 0.801 96 E N 3.388 123.537 120.200 -0.085 0.000 2.052 96 E HA 0.212 4.562 4.350 -0.000 0.000 0.283 96 E C -0.702 175.845 176.600 -0.089 0.000 1.071 96 E CA -0.674 55.682 56.400 -0.073 0.000 0.851 96 E CB 0.456 30.118 29.700 -0.062 0.000 1.066 96 E HN 0.152 nan 8.360 nan 0.000 0.396 97 V N 7.178 127.050 119.914 -0.070 0.000 2.427 97 V HA 0.018 4.138 4.120 -0.000 0.000 0.268 97 V C 1.202 177.261 176.094 -0.059 0.000 1.046 97 V CA 0.094 62.350 62.300 -0.073 0.000 0.970 97 V CB 0.939 32.743 31.823 -0.032 0.000 1.001 97 V HN 0.801 nan 8.190 nan 0.000 0.476 98 L N 3.847 125.028 121.223 -0.071 0.000 2.477 98 L HA 0.116 4.455 4.340 -0.000 0.000 0.220 98 L C 1.202 178.045 176.870 -0.045 0.000 1.106 98 L CA 0.411 55.222 54.840 -0.048 0.000 0.851 98 L CB -0.169 41.868 42.059 -0.037 0.000 0.994 98 L HN 0.814 nan 8.230 nan 0.000 0.462 99 T N -3.168 111.349 114.554 -0.060 0.000 2.950 99 T HA 0.535 4.884 4.350 -0.000 0.000 0.288 99 T C -2.538 172.144 174.700 -0.030 0.000 1.035 99 T CA -2.089 59.972 62.100 -0.064 0.000 1.028 99 T CB 1.122 69.915 68.868 -0.124 0.000 1.109 99 T HN -0.257 nan 8.240 nan 0.000 0.514 100 P HA 0.103 nan 4.420 nan 0.000 0.264 100 P C -0.308 177.016 177.300 0.039 0.000 1.183 100 P CA -0.045 63.053 63.100 -0.003 0.000 0.763 100 P CB 0.184 31.875 31.700 -0.015 0.000 0.807 101 Q N 2.370 122.197 119.800 0.044 0.000 3.181 101 Q HA 0.237 4.577 4.340 -0.000 0.000 0.293 101 Q C -0.416 175.593 176.000 0.015 0.000 1.406 101 Q CA -0.001 55.851 55.803 0.083 0.000 1.026 101 Q CB -0.205 28.550 28.738 0.028 0.000 1.630 101 Q HN 0.442 nan 8.270 nan 0.000 0.553 102 L N 0.273 121.535 121.223 0.065 0.000 2.346 102 L HA 0.793 5.133 4.340 -0.000 0.000 0.274 102 L C -0.310 176.600 176.870 0.067 0.000 1.007 102 L CA -0.929 53.918 54.840 0.012 0.000 0.818 102 L CB 1.780 43.843 42.059 0.007 0.000 1.284 102 L HN 0.240 nan 8.230 nan 0.000 0.424 103 A N 2.126 124.943 122.820 -0.005 0.000 2.350 103 A HA 0.846 5.166 4.320 -0.000 0.000 0.318 103 A C -0.890 176.695 177.584 0.003 0.000 1.132 103 A CA -0.637 51.426 52.037 0.043 0.000 0.811 103 A CB 1.646 20.625 19.000 -0.035 0.000 1.313 103 A HN 0.658 nan 8.150 nan 0.000 0.454 104 R N 0.157 120.650 120.500 -0.010 0.000 2.294 104 R HA 0.580 4.920 4.340 -0.000 0.000 0.319 104 R C -1.545 174.730 176.300 -0.043 0.000 0.984 104 R CA -0.103 55.986 56.100 -0.017 0.000 0.861 104 R CB 1.028 31.315 30.300 -0.022 0.000 1.104 104 R HN 0.444 nan 8.270 nan 0.000 0.451 105 V N 5.433 125.358 119.914 0.019 0.000 2.448 105 V HA 0.438 4.558 4.120 -0.000 0.000 0.295 105 V C -0.301 175.869 176.094 0.127 0.000 1.025 105 V CA -0.896 61.433 62.300 0.047 0.000 0.859 105 V CB 1.789 33.686 31.823 0.123 0.000 0.988 105 V HN 0.509 nan 8.190 nan 0.000 0.431 106 V N 3.610 123.510 119.914 -0.022 0.000 2.716 106 V HA 0.243 4.363 4.120 -0.000 0.000 0.304 106 V C 1.496 177.305 176.094 -0.474 0.000 1.053 106 V CA 0.298 62.514 62.300 -0.141 0.000 0.984 106 V CB 1.800 33.535 31.823 -0.147 0.000 1.021 106 V HN 1.051 nan 8.190 nan 0.000 0.467 107 S N 1.155 116.297 115.700 -0.930 0.000 2.500 107 S HA -0.170 4.300 4.470 -0.000 0.000 0.239 107 S C 1.086 175.187 174.600 -0.831 0.000 0.989 107 S CA 1.209 58.368 58.200 -1.735 0.000 0.951 107 S CB -0.495 61.673 63.200 -1.721 0.000 0.759 107 S HN 0.970 nan 8.310 nan 0.000 0.523 108 D N 0.152 120.274 120.400 -0.464 0.000 2.340 108 D HA 0.266 4.906 4.640 -0.000 0.000 0.220 108 D C 1.349 177.535 176.300 -0.189 0.000 1.039 108 D CA 0.530 54.367 54.000 -0.272 0.000 0.866 108 D CB -0.558 40.127 40.800 -0.190 0.000 0.913 108 D HN 0.570 nan 8.370 nan 0.000 0.523 109 G N -0.035 108.648 108.800 -0.195 0.000 2.176 109 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.232 109 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.232 109 G C -0.050 174.778 174.900 -0.120 0.000 0.986 109 G CA -0.035 45.005 45.100 -0.099 0.000 0.643 109 G HN 0.455 nan 8.290 nan 0.000 0.522 110 E N 0.205 120.313 120.200 -0.153 0.000 2.360 110 E HA 0.528 4.878 4.350 -0.000 0.000 0.269 110 E C 0.159 176.601 176.600 -0.263 0.000 1.022 110 E CA -0.082 56.206 56.400 -0.187 0.000 0.887 110 E CB 1.192 30.806 29.700 -0.142 0.000 0.990 110 E HN 0.302 nan 8.360 nan 0.000 0.426 111 V N 5.448 125.075 119.914 -0.477 0.000 2.487 111 V HA 0.373 4.493 4.120 -0.000 0.000 0.298 111 V C -0.748 175.006 176.094 -0.566 0.000 1.028 111 V CA -0.920 60.991 62.300 -0.648 0.000 0.860 111 V CB 1.451 32.536 31.823 -1.230 0.000 0.991 111 V HN 0.573 nan 8.190 nan 0.000 0.427 112 L N 5.670 126.715 121.223 -0.296 0.000 2.319 112 L HA 0.623 4.962 4.340 -0.000 0.000 0.281 112 L C -1.482 175.389 176.870 0.002 0.000 1.005 112 L CA -0.292 54.468 54.840 -0.135 0.000 0.828 112 L CB 1.133 43.148 42.059 -0.074 0.000 1.227 112 L HN 0.669 nan 8.230 nan 0.000 0.415 113 Y N 6.234 126.500 120.300 -0.056 0.000 2.326 113 Y HA 0.560 5.110 4.550 -0.000 0.000 0.331 113 Y C -0.890 175.028 175.900 0.032 0.000 0.962 113 Y CA -1.311 56.809 58.100 0.034 0.000 1.167 113 Y CB 1.731 40.319 38.460 0.214 0.000 1.148 113 Y HN 0.709 nan 8.280 nan 0.000 0.463 114 M N 10.434 129.852 119.600 -0.302 0.000 2.488 114 M HA 0.381 4.861 4.480 -0.000 0.000 0.204 114 M C -2.828 173.149 176.300 -0.538 0.000 0.969 114 M CA -1.825 53.237 55.300 -0.395 0.000 0.720 114 M CB 0.656 33.081 32.600 -0.292 0.000 1.427 114 M HN 0.357 nan 8.290 nan 0.000 0.427 115 P HA 0.106 nan 4.420 nan 0.000 0.275 115 P C -0.686 176.418 177.300 -0.327 0.000 1.228 115 P CA -0.044 62.760 63.100 -0.493 0.000 0.786 115 P CB 1.275 32.670 31.700 -0.508 0.000 0.927 116 S N 2.289 117.839 115.700 -0.250 0.000 2.489 116 S HA 0.468 4.938 4.470 -0.000 0.000 0.277 116 S C -0.225 174.257 174.600 -0.197 0.000 1.230 116 S CA -0.618 57.526 58.200 -0.094 0.000 1.053 116 S CB -0.652 62.566 63.200 0.031 0.000 0.955 116 S HN 0.264 nan 8.310 nan 0.000 0.488 117 I N 4.585 124.921 120.570 -0.390 0.000 2.465 117 I HA 0.466 4.636 4.170 -0.000 0.000 0.291 117 I C 0.138 175.979 176.117 -0.461 0.000 1.014 117 I CA -0.665 60.337 61.300 -0.497 0.000 1.093 117 I CB 1.906 39.465 38.000 -0.736 0.000 1.267 117 I HN 0.504 nan 8.210 nan 0.000 0.431 118 R N 5.757 126.131 120.500 -0.211 0.000 2.294 118 R HA 0.539 4.879 4.340 -0.000 0.000 0.319 118 R C -1.040 175.228 176.300 -0.054 0.000 0.984 118 R CA -0.306 55.745 56.100 -0.083 0.000 0.861 118 R CB 1.295 31.575 30.300 -0.033 0.000 1.104 118 R HN 0.682 nan 8.270 nan 0.000 0.451 119 Q N 3.054 122.885 119.800 0.051 0.000 2.391 119 Q HA 0.352 4.692 4.340 -0.000 0.000 0.279 119 Q C -1.370 174.511 176.000 -0.199 0.000 1.028 119 Q CA -0.874 54.875 55.803 -0.090 0.000 0.836 119 Q CB 2.110 30.806 28.738 -0.070 0.000 1.414 119 Q HN 0.558 nan 8.270 nan 0.000 0.397 120 R N 1.540 121.816 120.500 -0.374 0.000 2.474 120 R HA 0.592 4.932 4.340 -0.000 0.000 0.295 120 R C -1.109 174.855 176.300 -0.559 0.000 0.980 120 R CA -0.236 55.695 56.100 -0.282 0.000 0.934 120 R CB 1.024 31.250 30.300 -0.123 0.000 1.101 120 R HN 0.340 nan 8.270 nan 0.000 0.469 121 F N -0.417 119.559 119.950 0.044 0.000 2.576 121 F HA 0.296 4.823 4.527 -0.000 0.000 0.313 121 F C 0.346 176.164 175.800 0.031 0.000 1.078 121 F CA -0.831 57.192 58.000 0.038 0.000 0.921 121 F CB 2.286 41.303 39.000 0.028 0.000 1.232 121 F HN 0.315 nan 8.300 nan 0.000 0.459 122 S N 2.536 118.371 115.700 0.226 0.000 2.422 122 S HA 0.767 5.236 4.470 -0.000 0.000 0.298 122 S C -0.619 174.071 174.600 0.150 0.000 1.118 122 S CA -0.264 58.024 58.200 0.148 0.000 1.083 122 S CB -0.171 63.092 63.200 0.105 0.000 0.971 122 S HN 0.921 nan 8.310 nan 0.000 0.478 123 c N 2.478 121.147 118.600 0.116 0.000 3.249 123 c HA 0.578 5.148 4.570 -0.000 0.000 0.350 123 c C -0.896 173.235 174.090 0.070 0.000 1.431 123 c CA -1.003 55.378 56.329 0.086 0.000 1.209 123 c CB 0.417 42.968 42.510 0.067 0.000 1.546 123 c HN 0.655 nan 8.230 nan 0.000 0.450 124 D N 0.696 121.126 120.400 0.050 0.000 2.346 124 D HA 0.379 5.019 4.640 -0.000 0.000 0.260 124 D C 0.808 177.127 176.300 0.032 0.000 1.252 124 D CA 0.216 54.235 54.000 0.032 0.000 0.895 124 D CB 1.118 41.925 40.800 0.012 0.000 1.097 124 D HN 0.479 nan 8.370 nan 0.000 0.489 125 V N 2.564 122.495 119.914 0.028 0.000 3.660 125 V HA -0.007 4.113 4.120 -0.000 0.000 0.276 125 V C 0.983 177.044 176.094 -0.054 0.000 1.317 125 V CA 0.145 62.452 62.300 0.011 0.000 1.097 125 V CB -0.431 31.431 31.823 0.064 0.000 0.863 125 V HN 0.623 nan 8.190 nan 0.000 0.438 126 S N 1.423 117.100 115.700 -0.039 0.000 2.552 126 S HA 0.385 4.855 4.470 -0.000 0.000 0.289 126 S C 1.333 175.882 174.600 -0.085 0.000 1.304 126 S CA 0.579 58.752 58.200 -0.046 0.000 1.063 126 S CB 0.671 63.855 63.200 -0.027 0.000 0.848 126 S HN 1.371 nan 8.310 nan 0.000 0.499 127 G N 1.361 110.114 108.800 -0.079 0.000 2.176 127 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.253 127 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.253 127 G C 0.623 175.436 174.900 -0.146 0.000 0.979 127 G CA 0.202 45.244 45.100 -0.097 0.000 0.641 127 G HN 1.447 nan 8.290 nan 0.000 0.530 128 V N 0.555 120.361 119.914 -0.180 0.000 2.453 128 V HA -0.069 4.051 4.120 -0.000 0.000 0.252 128 V C 1.846 177.882 176.094 -0.096 0.000 1.068 128 V CA 3.059 65.209 62.300 -0.249 0.000 1.070 128 V CB -0.018 31.684 31.823 -0.201 0.000 0.664 128 V HN 0.433 nan 8.190 nan 0.000 0.461 129 D N -0.062 120.315 120.400 -0.039 0.000 2.460 129 D HA 0.147 4.787 4.640 -0.000 0.000 0.229 129 D C 0.526 176.810 176.300 -0.027 0.000 1.170 129 D CA 0.561 54.556 54.000 -0.009 0.000 0.827 129 D CB -0.187 40.620 40.800 0.012 0.000 0.973 129 D HN 0.731 nan 8.370 nan 0.000 0.496 130 T N -4.188 110.336 114.554 -0.050 0.000 2.938 130 T HA 0.334 4.684 4.350 -0.000 0.000 0.285 130 T C 1.157 175.826 174.700 -0.050 0.000 1.028 130 T CA -0.670 61.402 62.100 -0.046 0.000 1.005 130 T CB 1.743 70.581 68.868 -0.050 0.000 1.157 130 T HN -0.163 nan 8.240 nan 0.000 0.550 131 E N 0.233 120.409 120.200 -0.041 0.000 2.150 131 E HA -0.084 4.265 4.350 -0.000 0.000 0.193 131 E C 2.093 178.663 176.600 -0.049 0.000 0.985 131 E CA 0.929 57.306 56.400 -0.038 0.000 0.814 131 E CB -0.091 29.591 29.700 -0.029 0.000 0.752 131 E HN 0.638 nan 8.360 nan 0.000 0.466 132 S N -0.485 115.182 115.700 -0.056 0.000 2.406 132 S HA 0.053 4.523 4.470 -0.000 0.000 0.228 132 S C 0.900 175.443 174.600 -0.096 0.000 1.020 132 S CA 0.610 58.771 58.200 -0.065 0.000 0.965 132 S CB 0.058 63.223 63.200 -0.058 0.000 0.798 132 S HN 0.549 nan 8.310 nan 0.000 0.488 133 G N 0.715 109.441 108.800 -0.123 0.000 2.760 133 G HA2 0.120 4.080 3.960 -0.000 0.000 0.246 133 G HA3 0.120 4.080 3.960 -0.000 0.000 0.246 133 G C -0.335 174.407 174.900 -0.263 0.000 1.359 133 G CA -0.696 44.279 45.100 -0.210 0.000 0.861 133 G HN 0.821 nan 8.290 nan 0.000 0.541 134 A N -0.872 121.665 122.820 -0.471 0.000 2.295 134 A HA 0.872 5.192 4.320 -0.000 0.000 0.318 134 A C 0.408 177.822 177.584 -0.284 0.000 1.134 134 A CA 0.600 52.386 52.037 -0.419 0.000 0.827 134 A CB 1.260 19.894 19.000 -0.612 0.000 1.136 134 A HN 1.578 nan 8.150 nan 0.000 0.493 135 T N 1.391 115.874 114.554 -0.119 0.000 2.912 135 T HA 0.317 4.667 4.350 -0.000 0.000 0.326 135 T C -0.674 174.035 174.700 0.015 0.000 1.080 135 T CA -0.168 61.912 62.100 -0.033 0.000 1.000 135 T CB 0.265 69.107 68.868 -0.043 0.000 1.008 135 T HN 0.754 nan 8.240 nan 0.000 0.473 136 c N 5.613 124.259 118.600 0.077 0.000 2.325 136 c HA 0.546 5.116 4.570 -0.000 0.000 0.347 136 c C 0.353 174.403 174.090 -0.068 0.000 1.263 136 c CA -0.749 55.598 56.329 0.030 0.000 1.806 136 c CB -0.873 41.669 42.510 0.053 0.000 2.405 136 c HN 0.819 nan 8.230 nan 0.000 0.537 137 R N 5.468 125.934 120.500 -0.056 0.000 2.255 137 R HA 0.632 4.972 4.340 -0.000 0.000 0.326 137 R C -0.957 175.274 176.300 -0.115 0.000 0.986 137 R CA -0.252 55.804 56.100 -0.073 0.000 0.847 137 R CB 1.198 31.482 30.300 -0.025 0.000 1.111 137 R HN 0.700 nan 8.270 nan 0.000 0.452 138 I N 3.087 123.541 120.570 -0.193 0.000 2.378 138 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 138 I C -0.167 175.841 176.117 -0.182 0.000 0.992 138 I CA -0.599 60.534 61.300 -0.278 0.000 1.154 138 I CB 1.705 39.334 38.000 -0.620 0.000 1.315 138 I HN 0.297 nan 8.210 nan 0.000 0.448 139 K N 7.236 127.559 120.400 -0.127 0.000 2.240 139 K HA 0.648 4.968 4.320 -0.000 0.000 0.271 139 K C -0.978 175.381 176.600 -0.401 0.000 1.018 139 K CA -0.428 55.726 56.287 -0.222 0.000 0.874 139 K CB 1.740 34.148 32.500 -0.152 0.000 1.098 139 K HN 0.466 nan 8.250 nan 0.000 0.458 140 I N 1.843 122.196 120.570 -0.361 0.000 2.436 140 I HA 0.489 4.659 4.170 -0.000 0.000 0.289 140 I C 0.252 176.209 176.117 -0.267 0.000 1.010 140 I CA -0.498 60.630 61.300 -0.286 0.000 1.098 140 I CB 2.127 40.066 38.000 -0.103 0.000 1.266 140 I HN 0.707 nan 8.210 nan 0.000 0.434 141 G N 2.664 111.356 108.800 -0.180 0.000 2.649 141 G HA2 0.399 4.359 3.960 -0.000 0.000 0.290 141 G HA3 0.399 4.359 3.960 -0.000 0.000 0.290 141 G C -1.394 173.696 174.900 0.317 0.000 1.426 141 G CA -0.581 44.587 45.100 0.114 0.000 0.794 141 G HN 0.450 nan 8.290 nan 0.000 0.483 142 S N -0.274 115.627 115.700 0.335 0.000 2.533 142 S HA 0.048 4.518 4.470 -0.000 0.000 0.282 142 S C 1.049 175.902 174.600 0.423 0.000 1.304 142 S CA -0.248 58.167 58.200 0.358 0.000 1.063 142 S CB 0.170 63.587 63.200 0.360 0.000 0.881 142 S HN 0.566 nan 8.310 nan 0.000 0.493 143 W N 3.774 125.163 121.300 0.147 0.000 2.418 143 W HA -0.105 4.555 4.660 -0.000 0.000 0.292 143 W C 1.693 178.204 176.519 -0.014 0.000 1.213 143 W CA 1.590 58.958 57.345 0.039 0.000 1.283 143 W CB -0.166 29.293 29.460 -0.001 0.000 1.119 143 W HN 0.918 nan 8.180 nan 0.000 0.542 144 T N -4.299 110.311 114.554 0.094 0.000 3.016 144 T HA 0.165 4.515 4.350 -0.000 0.000 0.271 144 T C 0.020 174.715 174.700 -0.009 0.000 0.968 144 T CA -0.151 61.919 62.100 -0.051 0.000 0.891 144 T CB -0.312 68.493 68.868 -0.105 0.000 1.149 144 T HN -0.104 nan 8.240 nan 0.000 0.524 145 H N 2.868 122.082 119.070 0.240 0.000 2.504 145 H HA 0.409 4.965 4.556 -0.000 0.000 0.322 145 H C 0.165 175.509 175.328 0.027 0.000 1.055 145 H CA -0.580 55.510 56.048 0.071 0.000 1.231 145 H CB 1.026 30.824 29.762 0.060 0.000 1.417 145 H HN 0.623 nan 8.280 nan 0.000 0.472 146 H N -0.309 118.741 119.070 -0.033 0.000 2.408 146 H HA 0.084 4.639 4.556 -0.000 0.000 0.352 146 H C 1.346 176.571 175.328 -0.171 0.000 1.607 146 H CA -0.177 55.575 56.048 -0.495 0.000 1.445 146 H CB 0.392 29.718 29.762 -0.726 0.000 1.664 146 H HN 0.434 nan 8.280 nan 0.000 0.605 147 S N -0.695 115.033 115.700 0.047 0.000 2.442 147 S HA -0.162 4.308 4.470 -0.000 0.000 0.236 147 S C 1.609 176.264 174.600 0.092 0.000 1.007 147 S CA 0.920 59.156 58.200 0.060 0.000 0.965 147 S CB -0.371 62.840 63.200 0.018 0.000 0.773 147 S HN 0.653 nan 8.310 nan 0.000 0.504 148 R N 0.717 121.348 120.500 0.218 0.000 2.275 148 R HA 0.179 4.519 4.340 -0.000 0.000 0.199 148 R C 1.771 178.087 176.300 0.027 0.000 0.989 148 R CA 1.055 57.236 56.100 0.135 0.000 1.016 148 R CB -0.023 30.401 30.300 0.207 0.000 0.918 148 R HN 0.643 nan 8.270 nan 0.000 0.473 149 E N -0.235 119.929 120.200 -0.061 0.000 2.306 149 E HA 0.207 4.557 4.350 -0.000 0.000 0.201 149 E C 0.172 176.693 176.600 -0.131 0.000 0.874 149 E CA 0.325 56.636 56.400 -0.148 0.000 0.972 149 E CB 0.824 30.391 29.700 -0.221 0.000 0.957 149 E HN 0.059 nan 8.360 nan 0.000 0.492 150 I N 1.820 122.365 120.570 -0.041 0.000 2.447 150 I HA 0.163 4.333 4.170 -0.000 0.000 0.287 150 I C -0.620 175.537 176.117 0.066 0.000 1.023 150 I CA -0.744 60.572 61.300 0.027 0.000 1.083 150 I CB 2.004 40.063 38.000 0.099 0.000 1.245 150 I HN -0.025 nan 8.210 nan 0.000 0.434 151 S N 5.873 121.611 115.700 0.064 0.000 2.489 151 S HA 0.740 5.210 4.470 -0.000 0.000 0.291 151 S C -0.694 173.961 174.600 0.091 0.000 1.151 151 S CA -0.644 57.601 58.200 0.074 0.000 1.082 151 S CB 2.033 65.266 63.200 0.056 0.000 1.019 151 S HN 0.290 nan 8.310 nan 0.000 0.492 152 V N 2.716 122.686 119.914 0.093 0.000 2.448 152 V HA 0.524 4.644 4.120 -0.000 0.000 0.295 152 V C -1.062 175.077 176.094 0.074 0.000 1.025 152 V CA -0.530 61.825 62.300 0.092 0.000 0.859 152 V CB 1.596 33.477 31.823 0.097 0.000 0.988 152 V HN 0.999 nan 8.190 nan 0.000 0.431 153 D N 5.667 126.111 120.400 0.073 0.000 2.738 153 D HA 0.511 5.151 4.640 -0.000 0.000 0.237 153 D C -2.776 173.556 176.300 0.054 0.000 1.123 153 D CA -1.112 52.923 54.000 0.058 0.000 0.856 153 D CB 2.710 43.544 40.800 0.058 0.000 1.552 153 D HN 0.293 nan 8.370 nan 0.000 0.480 154 P HA 0.067 nan 4.420 nan 0.000 0.271 154 P C 0.016 177.342 177.300 0.043 0.000 1.216 154 P CA -0.219 62.903 63.100 0.036 0.000 0.776 154 P CB 0.799 32.514 31.700 0.025 0.000 0.881 155 T N 1.607 116.190 114.554 0.047 0.000 4.604 155 T HA 0.214 4.564 4.350 -0.000 0.000 0.390 155 T C 0.579 175.304 174.700 0.043 0.000 1.141 155 T CA 0.129 62.259 62.100 0.050 0.000 0.919 155 T CB -0.435 68.469 68.868 0.060 0.000 1.732 155 T HN 0.433 nan 8.240 nan 0.000 0.490 156 T N 0.529 115.110 114.554 0.045 0.000 2.907 156 T HA 0.495 4.845 4.350 -0.000 0.000 0.290 156 T C -0.654 174.073 174.700 0.045 0.000 1.066 156 T CA -0.711 61.413 62.100 0.039 0.000 1.012 156 T CB 1.854 70.744 68.868 0.035 0.000 1.184 156 T HN 0.481 nan 8.240 nan 0.000 0.522 157 E N 0.774 120.996 120.200 0.037 0.000 2.028 157 E HA 0.212 4.562 4.350 -0.000 0.000 0.275 157 E C 0.477 177.099 176.600 0.037 0.000 1.171 157 E CA -0.173 56.249 56.400 0.036 0.000 1.186 157 E CB -0.964 28.750 29.700 0.023 0.000 1.256 157 E HN 0.530 nan 8.360 nan 0.000 0.474 158 N N 0.493 119.225 118.700 0.054 0.000 2.443 158 N HA -0.120 4.620 4.740 -0.000 0.000 0.184 158 N C -0.128 175.408 175.510 0.044 0.000 1.037 158 N CA 0.769 53.853 53.050 0.057 0.000 0.896 158 N CB 0.121 38.659 38.487 0.085 0.000 0.959 158 N HN 0.302 nan 8.380 nan 0.000 0.442 159 S N -0.390 115.330 115.700 0.033 0.000 2.550 159 S HA 0.158 4.628 4.470 -0.000 0.000 0.270 159 S C -1.397 173.187 174.600 -0.027 0.000 1.145 159 S CA -1.299 56.892 58.200 -0.015 0.000 0.852 159 S CB 1.849 65.019 63.200 -0.049 0.000 1.119 159 S HN 0.176 nan 8.310 nan 0.000 0.465 160 D N 0.554 120.919 120.400 -0.058 0.000 2.378 160 D HA 0.012 4.652 4.640 -0.000 0.000 0.238 160 D C 0.041 176.308 176.300 -0.056 0.000 1.180 160 D CA -0.100 53.869 54.000 -0.051 0.000 0.895 160 D CB 0.426 41.192 40.800 -0.057 0.000 1.192 160 D HN 0.548 nan 8.370 nan 0.000 0.438 161 D N 0.995 121.374 120.400 -0.035 0.000 2.218 161 D HA -0.117 4.523 4.640 -0.000 0.000 0.204 161 D C 1.127 177.415 176.300 -0.020 0.000 0.976 161 D CA 0.941 54.934 54.000 -0.012 0.000 0.853 161 D CB -0.002 40.786 40.800 -0.020 0.000 0.939 161 D HN 0.292 nan 8.370 nan 0.000 0.481 162 S N 0.375 116.044 115.700 -0.050 0.000 2.605 162 S HA -0.014 4.456 4.470 -0.000 0.000 0.217 162 S C 1.509 176.091 174.600 -0.031 0.000 0.958 162 S CA -0.189 58.010 58.200 -0.001 0.000 0.919 162 S CB 0.510 63.706 63.200 -0.006 0.000 0.780 162 S HN 0.210 nan 8.310 nan 0.000 0.507 163 E N 1.065 121.155 120.200 -0.185 0.000 2.130 163 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 163 E C 0.372 176.642 176.600 -0.549 0.000 0.998 163 E CA 1.681 57.808 56.400 -0.455 0.000 0.806 163 E CB -0.061 29.182 29.700 -0.761 0.000 0.738 163 E HN 0.672 nan 8.360 nan 0.000 0.459 164 Y N -1.806 118.455 120.300 -0.065 0.000 2.557 164 Y HA 0.257 4.807 4.550 -0.000 0.000 0.247 164 Y C -0.273 175.564 175.900 -0.106 0.000 1.164 164 Y CA -0.847 57.149 58.100 -0.173 0.000 1.218 164 Y CB 0.071 38.206 38.460 -0.542 0.000 1.210 164 Y HN -0.054 nan 8.280 nan 0.000 0.529 165 F N 1.305 121.227 119.950 -0.047 0.000 2.443 165 F HA 0.319 4.846 4.527 -0.000 0.000 0.353 165 F C 0.959 176.747 175.800 -0.020 0.000 1.101 165 F CA -0.622 57.366 58.000 -0.019 0.000 1.226 165 F CB 0.759 39.757 39.000 -0.002 0.000 1.140 165 F HN -0.178 nan 8.300 nan 0.000 0.557 166 S N 4.644 119.919 115.700 -0.708 0.000 2.525 166 S HA -0.004 4.466 4.470 -0.000 0.000 0.285 166 S C 1.078 175.447 174.600 -0.385 0.000 1.283 166 S CA -0.175 57.749 58.200 -0.459 0.000 1.072 166 S CB 0.361 63.333 63.200 -0.381 0.000 0.867 166 S HN 0.820 nan 8.310 nan 0.000 0.492 167 Q N 3.935 123.526 119.800 -0.349 0.000 2.436 167 Q HA -0.089 4.251 4.340 -0.000 0.000 0.209 167 Q C 0.190 175.951 176.000 -0.399 0.000 0.965 167 Q CA 1.393 56.969 55.803 -0.379 0.000 0.910 167 Q CB -0.250 28.172 28.738 -0.526 0.000 0.980 167 Q HN 0.893 nan 8.270 nan 0.000 0.491 168 Y N 0.591 120.855 120.300 -0.061 0.000 2.458 168 Y HA 0.284 4.834 4.550 -0.000 0.000 0.256 168 Y C 0.971 176.845 175.900 -0.043 0.000 1.159 168 Y CA -0.588 57.486 58.100 -0.042 0.000 1.261 168 Y CB 0.435 38.871 38.460 -0.040 0.000 1.119 168 Y HN 0.026 nan 8.280 nan 0.000 0.524 169 S N 0.709 116.422 115.700 0.022 0.000 2.563 169 S HA -0.003 4.467 4.470 -0.000 0.000 0.284 169 S C 1.532 176.182 174.600 0.084 0.000 1.331 169 S CA -0.317 57.927 58.200 0.072 0.000 1.047 169 S CB 0.669 63.900 63.200 0.053 0.000 0.859 169 S HN 0.458 nan 8.310 nan 0.000 0.514 170 R N 1.576 122.075 120.500 -0.002 0.000 2.237 170 R HA 0.056 4.396 4.340 -0.000 0.000 0.219 170 R C -0.370 175.653 176.300 -0.461 0.000 1.080 170 R CA 0.816 56.730 56.100 -0.310 0.000 0.995 170 R CB -0.006 29.944 30.300 -0.584 0.000 0.875 170 R HN 0.536 nan 8.270 nan 0.000 0.462 171 F N -0.044 120.034 119.950 0.214 0.000 2.575 171 F HA 0.287 4.814 4.527 -0.000 0.000 0.330 171 F C 0.165 176.149 175.800 0.306 0.000 1.056 171 F CA -1.189 56.968 58.000 0.263 0.000 0.964 171 F CB 1.255 40.466 39.000 0.352 0.000 1.258 171 F HN -0.099 nan 8.300 nan 0.000 0.484 172 E N 0.553 120.979 120.200 0.375 0.000 2.343 172 E HA 0.617 4.967 4.350 -0.000 0.000 0.270 172 E C -1.561 175.021 176.600 -0.031 0.000 0.895 172 E CA -0.804 55.697 56.400 0.169 0.000 0.767 172 E CB 2.493 32.260 29.700 0.112 0.000 1.248 172 E HN 0.515 nan 8.360 nan 0.000 0.440 173 I N 3.109 123.502 120.570 -0.294 0.000 2.342 173 I HA 0.102 4.272 4.170 -0.000 0.000 0.291 173 I C 0.788 176.815 176.117 -0.151 0.000 1.010 173 I CA -0.431 60.681 61.300 -0.314 0.000 1.308 173 I CB 0.940 38.609 38.000 -0.552 0.000 1.400 173 I HN 0.584 nan 8.210 nan 0.000 0.488 174 L N 3.895 125.058 121.223 -0.100 0.000 2.286 174 L HA 0.281 4.621 4.340 -0.000 0.000 0.203 174 L C 0.181 177.008 176.870 -0.071 0.000 1.068 174 L CA 0.695 55.492 54.840 -0.070 0.000 0.811 174 L CB 0.058 42.083 42.059 -0.057 0.000 0.989 174 L HN 0.597 nan 8.230 nan 0.000 0.467 175 D N -1.532 118.820 120.400 -0.080 0.000 2.706 175 D HA 0.374 5.014 4.640 -0.000 0.000 0.227 175 D C -1.576 174.681 176.300 -0.072 0.000 1.233 175 D CA -0.139 53.823 54.000 -0.064 0.000 0.768 175 D CB 2.684 43.456 40.800 -0.047 0.000 1.490 175 D HN -0.325 nan 8.370 nan 0.000 0.458 176 V N 2.368 122.257 119.914 -0.042 0.000 2.482 176 V HA 0.589 4.709 4.120 -0.000 0.000 0.295 176 V C -0.232 175.866 176.094 0.007 0.000 1.026 176 V CA -0.580 61.712 62.300 -0.013 0.000 0.856 176 V CB 1.726 33.584 31.823 0.057 0.000 1.001 176 V HN 0.713 nan 8.190 nan 0.000 0.424 177 T N 2.223 116.777 114.554 0.000 0.000 2.856 177 T HA 0.706 5.056 4.350 -0.000 0.000 0.283 177 T C -0.820 173.884 174.700 0.006 0.000 1.008 177 T CA -0.891 61.211 62.100 0.004 0.000 0.997 177 T CB 1.939 70.804 68.868 -0.005 0.000 0.992 177 T HN 0.587 nan 8.240 nan 0.000 0.454 178 Q N 2.267 122.073 119.800 0.009 0.000 2.339 178 Q HA 0.452 4.792 4.340 -0.000 0.000 0.268 178 Q C -0.680 175.323 176.000 0.005 0.000 1.027 178 Q CA -0.908 54.898 55.803 0.004 0.000 0.759 178 Q CB 2.190 30.931 28.738 0.006 0.000 1.244 178 Q HN 0.865 nan 8.270 nan 0.000 0.464 179 K N 0.895 121.296 120.400 0.002 0.000 2.352 179 K HA 0.587 4.907 4.320 -0.000 0.000 0.240 179 K C -0.869 175.737 176.600 0.011 0.000 1.017 179 K CA -1.005 55.287 56.287 0.007 0.000 0.851 179 K CB 2.236 34.740 32.500 0.007 0.000 1.261 179 K HN 0.134 nan 8.250 nan 0.000 0.451 180 K N 1.093 121.504 120.400 0.018 0.000 2.138 180 K HA 0.317 4.637 4.320 -0.000 0.000 0.263 180 K C -0.995 175.625 176.600 0.033 0.000 0.965 180 K CA -0.834 55.469 56.287 0.027 0.000 0.868 180 K CB 1.182 33.700 32.500 0.030 0.000 1.083 180 K HN 0.565 nan 8.250 nan 0.000 0.443 181 N N 0.200 118.929 118.700 0.049 0.000 2.265 181 N HA 0.242 4.982 4.740 -0.000 0.000 0.300 181 N C -1.508 174.046 175.510 0.073 0.000 1.148 181 N CA -0.482 52.604 53.050 0.060 0.000 0.772 181 N CB 2.172 40.712 38.487 0.089 0.000 1.434 181 N HN 0.304 nan 8.380 nan 0.000 0.481 182 S N 0.781 116.508 115.700 0.046 0.000 2.774 182 S HA 0.466 4.935 4.470 -0.000 0.000 0.297 182 S C -1.119 173.464 174.600 -0.028 0.000 1.143 182 S CA -0.545 57.678 58.200 0.037 0.000 1.090 182 S CB 0.127 63.338 63.200 0.018 0.000 1.019 182 S HN 0.224 nan 8.310 nan 0.000 0.482 183 V N 4.254 124.125 119.914 -0.073 0.000 2.398 183 V HA 0.470 4.589 4.120 -0.000 0.000 0.286 183 V C 0.329 176.117 176.094 -0.510 0.000 1.026 183 V CA -0.727 61.343 62.300 -0.384 0.000 0.868 183 V CB 1.685 33.068 31.823 -0.734 0.000 0.982 183 V HN 0.761 nan 8.190 nan 0.000 0.443 184 T N 5.411 119.740 114.554 -0.374 0.000 2.794 184 T HA 0.454 4.804 4.350 -0.000 0.000 0.304 184 T C -0.311 174.207 174.700 -0.303 0.000 0.973 184 T CA 0.052 62.008 62.100 -0.240 0.000 0.972 184 T CB -0.416 68.386 68.868 -0.111 0.000 0.952 184 T HN 0.420 nan 8.240 nan 0.000 0.509 185 Y N 0.793 121.127 120.300 0.056 0.000 2.281 185 Y HA 0.243 4.793 4.550 -0.000 0.000 0.337 185 Y C 2.002 177.894 175.900 -0.013 0.000 1.304 185 Y CA -0.726 57.367 58.100 -0.012 0.000 1.465 185 Y CB 0.433 38.835 38.460 -0.097 0.000 1.350 185 Y HN 0.451 nan 8.280 nan 0.000 0.575 186 S N -0.376 115.405 115.700 0.136 0.000 2.446 186 S HA -0.130 4.339 4.470 -0.000 0.000 0.225 186 S C 2.017 176.643 174.600 0.043 0.000 1.016 186 S CA 0.836 59.073 58.200 0.062 0.000 0.943 186 S CB -0.564 62.659 63.200 0.039 0.000 0.786 186 S HN 0.935 nan 8.310 nan 0.000 0.508 187 C N 1.046 120.363 119.300 0.029 0.000 2.401 187 C HA 0.038 4.498 4.460 -0.000 0.000 0.276 187 C C 1.141 176.139 174.990 0.013 0.000 1.233 187 C CA -0.840 58.168 59.018 -0.017 0.000 1.753 187 C CB -1.736 25.939 27.740 -0.108 0.000 2.029 187 C HN 0.544 nan 8.230 nan 0.000 0.478 188 C N 0.120 119.462 119.300 0.070 0.000 2.797 188 C HA 0.569 5.029 4.460 -0.000 0.000 0.306 188 C C -1.380 173.688 174.990 0.130 0.000 1.207 188 C CA -0.665 58.423 59.018 0.118 0.000 1.507 188 C CB 1.409 29.268 27.740 0.198 0.000 2.028 188 C HN 0.369 nan 8.230 nan 0.000 0.475 189 P HA 0.066 nan 4.420 nan 0.000 0.245 189 P C 0.133 177.412 177.300 -0.035 0.000 1.206 189 P CA 1.093 64.200 63.100 0.013 0.000 0.781 189 P CB 0.484 32.175 31.700 -0.015 0.000 0.994 190 E N 0.168 120.340 120.200 -0.046 0.000 2.239 190 E HA 0.542 4.892 4.350 -0.000 0.000 0.261 190 E C -0.184 176.329 176.600 -0.144 0.000 1.016 190 E CA -0.956 55.312 56.400 -0.219 0.000 0.882 190 E CB 1.538 30.911 29.700 -0.545 0.000 1.190 190 E HN -0.060 nan 8.360 nan 0.000 0.415 191 A N 1.365 124.057 122.820 -0.214 0.000 2.309 191 A HA 0.482 4.802 4.320 -0.000 0.000 0.298 191 A C -1.219 176.239 177.584 -0.211 0.000 1.165 191 A CA -0.328 51.636 52.037 -0.122 0.000 0.821 191 A CB 0.077 19.025 19.000 -0.087 0.000 1.102 191 A HN 0.497 nan 8.150 nan 0.000 0.500 192 Y N 0.996 121.377 120.300 0.135 0.000 2.335 192 Y HA 0.347 4.897 4.550 -0.000 0.000 0.338 192 Y C 0.556 176.595 175.900 0.231 0.000 0.977 192 Y CA -0.354 57.902 58.100 0.260 0.000 1.114 192 Y CB 1.562 40.285 38.460 0.439 0.000 1.182 192 Y HN 0.686 nan 8.280 nan 0.000 0.463 193 E N 2.680 123.063 120.200 0.306 0.000 2.301 193 E HA 0.286 4.636 4.350 -0.000 0.000 0.275 193 E C -1.189 175.561 176.600 0.251 0.000 1.030 193 E CA -0.510 56.021 56.400 0.219 0.000 0.852 193 E CB 1.112 30.896 29.700 0.140 0.000 1.060 193 E HN 0.703 nan 8.360 nan 0.000 0.401 194 D N -0.993 119.508 120.400 0.170 0.000 2.570 194 D HA 0.386 5.026 4.640 -0.000 0.000 0.244 194 D C -1.315 174.997 176.300 0.021 0.000 1.178 194 D CA -0.780 53.257 54.000 0.062 0.000 0.881 194 D CB 1.113 41.888 40.800 -0.041 0.000 1.453 194 D HN 0.103 nan 8.370 nan 0.000 0.447 195 V N 0.482 120.378 119.914 -0.030 0.000 2.398 195 V HA 0.333 4.453 4.120 -0.000 0.000 0.286 195 V C -0.235 175.818 176.094 -0.067 0.000 1.026 195 V CA -0.652 61.631 62.300 -0.028 0.000 0.868 195 V CB 1.241 33.052 31.823 -0.020 0.000 0.982 195 V HN 0.644 nan 8.190 nan 0.000 0.443 196 E N 4.241 124.416 120.200 -0.041 0.000 2.081 196 E HA 0.425 4.775 4.350 -0.000 0.000 0.276 196 E C -1.253 175.320 176.600 -0.046 0.000 0.950 196 E CA -0.463 55.908 56.400 -0.048 0.000 0.776 196 E CB 1.512 31.204 29.700 -0.013 0.000 1.094 196 E HN 0.513 nan 8.360 nan 0.000 0.402 197 V N 3.922 123.792 119.914 -0.073 0.000 2.406 197 V HA 0.176 4.296 4.120 -0.000 0.000 0.272 197 V C -0.066 175.999 176.094 -0.048 0.000 1.043 197 V CA -0.532 61.741 62.300 -0.045 0.000 0.915 197 V CB 1.384 33.178 31.823 -0.048 0.000 0.988 197 V HN 0.598 nan 8.190 nan 0.000 0.466 198 S N 5.935 121.616 115.700 -0.032 0.000 2.420 198 S HA 0.487 4.957 4.470 -0.000 0.000 0.313 198 S C -0.439 174.113 174.600 -0.081 0.000 1.079 198 S CA -0.377 57.791 58.200 -0.052 0.000 1.104 198 S CB 0.948 64.128 63.200 -0.035 0.000 0.969 198 S HN 0.576 nan 8.310 nan 0.000 0.471 199 L N 4.707 125.837 121.223 -0.155 0.000 2.259 199 L HA 0.484 4.824 4.340 -0.000 0.000 0.288 199 L C -0.353 176.480 176.870 -0.062 0.000 1.051 199 L CA -0.284 54.388 54.840 -0.279 0.000 0.824 199 L CB 0.256 41.906 42.059 -0.682 0.000 1.206 199 L HN 0.464 nan 8.230 nan 0.000 0.429 200 N N 5.431 124.098 118.700 -0.056 0.000 2.414 200 N HA 0.490 5.230 4.740 -0.000 0.000 0.256 200 N C -1.216 174.311 175.510 0.028 0.000 1.029 200 N CA -0.196 52.843 53.050 -0.018 0.000 0.948 200 N CB 0.280 38.733 38.487 -0.057 0.000 1.102 200 N HN 0.459 nan 8.380 nan 0.000 0.496 201 F N 1.223 121.064 119.950 -0.182 0.000 2.645 201 F HA 0.720 5.247 4.527 -0.000 0.000 0.310 201 F C -0.883 174.886 175.800 -0.053 0.000 1.102 201 F CA -1.252 56.652 58.000 -0.161 0.000 0.952 201 F CB 1.361 40.212 39.000 -0.249 0.000 1.326 201 F HN 0.402 nan 8.300 nan 0.000 0.456 202 R N 1.466 121.964 120.500 -0.004 0.000 2.739 202 R HA 0.468 4.808 4.340 -0.000 0.000 0.271 202 R C -1.653 174.809 176.300 0.269 0.000 1.010 202 R CA -1.233 54.855 56.100 -0.019 0.000 0.897 202 R CB 1.921 32.190 30.300 -0.053 0.000 1.236 202 R HN 0.771 nan 8.270 nan 0.000 0.466 203 K N 2.005 122.545 120.400 0.234 0.000 2.401 203 K HA 0.070 4.390 4.320 -0.000 0.000 0.278 203 K C -0.555 176.049 176.600 0.007 0.000 1.018 203 K CA 0.076 56.417 56.287 0.089 0.000 0.981 203 K CB 0.668 33.177 32.500 0.015 0.000 0.933 203 K HN 0.462 nan 8.250 nan 0.000 0.477 204 K N 1.296 121.666 120.400 -0.051 0.000 2.382 204 K HA 0.059 4.379 4.320 -0.000 0.000 0.275 204 K C 0.545 177.124 176.600 -0.036 0.000 1.009 204 K CA -0.242 56.030 56.287 -0.026 0.000 0.970 204 K CB 0.806 33.290 32.500 -0.027 0.000 0.934 204 K HN 0.712 nan 8.250 nan 0.000 0.479 205 G N 0.000 108.789 108.800 -0.019 0.000 5.446 205 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 205 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 205 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925