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 1sku_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVNAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.562 177.584 -0.037 0.000 1.274 1 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 2 N N 3.067 121.763 118.700 -0.007 0.000 2.777 2 N HA 0.336 5.075 4.740 -0.000 0.000 0.260 2 N C -2.675 172.870 175.510 0.057 0.000 1.113 2 N CA -0.961 52.102 53.050 0.022 0.000 0.996 2 N CB 1.400 39.894 38.487 0.010 0.000 1.584 2 N HN 0.233 nan 8.380 nan 0.000 0.573 3 P HA 0.203 nan 4.420 nan 0.000 0.215 3 P C 1.023 178.348 177.300 0.043 0.000 1.160 3 P CA 0.521 63.646 63.100 0.042 0.000 0.869 3 P CB 0.866 32.584 31.700 0.031 0.000 0.782 4 L N -1.865 119.390 121.223 0.053 0.000 2.741 4 L HA 0.207 4.546 4.340 -0.000 0.000 0.237 4 L C 0.186 177.094 176.870 0.063 0.000 1.178 4 L CA -0.689 54.166 54.840 0.025 0.000 0.973 4 L CB -0.349 41.722 42.059 0.021 0.000 1.255 4 L HN -0.026 nan 8.230 nan 0.000 0.498 5 Y N 1.144 121.431 120.300 -0.022 0.000 2.402 5 Y HA 0.121 4.671 4.550 -0.000 0.000 0.333 5 Y C 0.944 176.832 175.900 -0.020 0.000 1.076 5 Y CA -0.434 57.659 58.100 -0.012 0.000 1.299 5 Y CB 0.397 38.856 38.460 -0.003 0.000 1.197 5 Y HN 0.204 nan 8.280 nan 0.000 0.517 6 Q N 2.175 121.648 119.800 -0.545 0.000 2.494 6 Q HA -0.246 4.094 4.340 -0.000 0.000 0.272 6 Q C -0.636 175.234 176.000 -0.217 0.000 1.145 6 Q CA 0.886 56.420 55.803 -0.449 0.000 0.943 6 Q CB -0.765 27.637 28.738 -0.560 0.000 1.338 6 Q HN 0.665 nan 8.270 nan 0.000 0.492 7 K N -0.674 119.615 120.400 -0.184 0.000 2.127 7 K HA 0.182 4.502 4.320 -0.000 0.000 0.240 7 K C 1.429 177.906 176.600 -0.204 0.000 1.024 7 K CA 0.133 56.264 56.287 -0.260 0.000 0.918 7 K CB 0.314 32.631 32.500 -0.305 0.000 1.108 7 K HN 0.437 nan 8.250 nan 0.000 0.485 8 H N 0.647 119.716 119.070 -0.002 0.000 2.276 8 H HA 0.013 4.568 4.556 -0.001 0.000 0.307 8 H C 0.475 175.814 175.328 0.019 0.000 1.061 8 H CA 0.624 56.674 56.048 0.003 0.000 1.336 8 H CB -0.268 29.496 29.762 0.003 0.000 1.396 8 H HN 0.497 nan 8.280 nan 0.000 0.503 9 I N 1.886 122.578 120.570 0.204 0.000 7.474 9 I HA -0.243 3.927 4.170 -0.000 0.000 0.126 9 I C 0.234 176.452 176.117 0.168 0.000 1.805 9 I CA 0.066 61.472 61.300 0.178 0.000 2.128 9 I CB -0.772 37.291 38.000 0.104 0.000 3.592 9 I HN 0.358 nan 8.210 nan 0.000 0.196 10 I N -0.312 120.356 120.570 0.164 0.000 3.673 10 I HA 0.250 4.419 4.170 -0.000 0.000 0.281 10 I C 1.076 177.242 176.117 0.082 0.000 1.182 10 I CA 0.959 62.315 61.300 0.092 0.000 1.391 10 I CB 0.226 38.250 38.000 0.040 0.000 1.383 10 I HN 0.546 nan 8.210 nan 0.000 0.456 11 S N -0.198 115.550 115.700 0.080 0.000 2.595 11 S HA 0.502 4.972 4.470 -0.000 0.000 0.281 11 S C 0.337 174.990 174.600 0.089 0.000 1.117 11 S CA -0.453 57.791 58.200 0.073 0.000 0.873 11 S CB 1.902 65.123 63.200 0.034 0.000 1.108 11 S HN 0.043 nan 8.310 nan 0.000 0.477 12 I N 3.440 124.063 120.570 0.088 0.000 2.676 12 I HA 0.050 4.220 4.170 -0.000 0.000 0.259 12 I C 1.532 177.692 176.117 0.072 0.000 1.194 12 I CA 1.219 62.572 61.300 0.089 0.000 1.473 12 I CB -0.510 37.545 38.000 0.093 0.000 1.096 12 I HN 0.707 nan 8.210 nan 0.000 0.443 13 N N 0.411 119.144 118.700 0.055 0.000 2.309 13 N HA -0.164 4.576 4.740 -0.000 0.000 0.182 13 N C 1.292 176.824 175.510 0.036 0.000 1.018 13 N CA 1.313 54.385 53.050 0.037 0.000 0.876 13 N CB -0.092 38.406 38.487 0.019 0.000 0.972 13 N HN 0.357 nan 8.380 nan 0.000 0.434 14 D N 0.135 120.565 120.400 0.049 0.000 2.183 14 D HA -0.039 4.601 4.640 -0.000 0.000 0.203 14 D C 0.047 176.417 176.300 0.116 0.000 0.969 14 D CA 0.554 54.601 54.000 0.077 0.000 0.842 14 D CB 0.030 40.884 40.800 0.090 0.000 0.957 14 D HN 0.154 nan 8.370 nan 0.000 0.484 15 L N 0.978 122.263 121.223 0.102 0.000 2.319 15 L HA 0.099 4.439 4.340 -0.000 0.000 0.280 15 L C 0.824 177.723 176.870 0.048 0.000 1.099 15 L CA 0.264 55.154 54.840 0.082 0.000 0.828 15 L CB 1.508 43.618 42.059 0.086 0.000 1.150 15 L HN -0.234 nan 8.230 nan 0.000 0.442 16 S N 1.911 117.629 115.700 0.030 0.000 2.666 16 S HA 0.357 4.826 4.470 -0.000 0.000 0.279 16 S C 1.485 176.063 174.600 -0.035 0.000 1.149 16 S CA -0.535 57.662 58.200 -0.004 0.000 1.020 16 S CB 0.791 63.988 63.200 -0.005 0.000 1.127 16 S HN 0.614 nan 8.310 nan 0.000 0.537 17 R N 0.920 121.367 120.500 -0.088 0.000 2.092 17 R HA -0.034 4.305 4.340 -0.000 0.000 0.231 17 R C 1.292 177.543 176.300 -0.083 0.000 1.119 17 R CA 1.419 57.419 56.100 -0.167 0.000 0.970 17 R CB -0.758 29.403 30.300 -0.232 0.000 0.864 17 R HN 0.644 nan 8.270 nan 0.000 0.440 18 D N 0.111 120.488 120.400 -0.038 0.000 2.269 18 D HA -0.098 4.542 4.640 -0.000 0.000 0.208 18 D C 0.865 177.176 176.300 0.019 0.000 0.963 18 D CA 0.996 54.994 54.000 -0.004 0.000 0.864 18 D CB 0.059 40.859 40.800 -0.000 0.000 0.936 18 D HN 0.272 nan 8.370 nan 0.000 0.505 19 D N 0.337 120.751 120.400 0.023 0.000 2.183 19 D HA 0.007 4.647 4.640 -0.000 0.000 0.205 19 D C 2.216 178.554 176.300 0.063 0.000 0.962 19 D CA 0.328 54.352 54.000 0.040 0.000 0.849 19 D CB -0.016 40.808 40.800 0.041 0.000 0.978 19 D HN 0.111 nan 8.370 nan 0.000 0.488 20 L N 0.587 121.854 121.223 0.073 0.000 2.156 20 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 20 L C 1.919 178.885 176.870 0.159 0.000 1.095 20 L CA 0.748 55.665 54.840 0.128 0.000 0.770 20 L CB -0.254 41.905 42.059 0.168 0.000 0.914 20 L HN 0.074 nan 8.230 nan 0.000 0.439 21 N N -0.008 118.773 118.700 0.135 0.000 2.409 21 N HA -0.099 4.641 4.740 -0.000 0.000 0.179 21 N C 1.757 177.335 175.510 0.114 0.000 1.032 21 N CA 0.799 53.939 53.050 0.149 0.000 0.898 21 N CB 0.200 38.758 38.487 0.120 0.000 0.971 21 N HN 0.202 nan 8.380 nan 0.000 0.441 22 L N 0.544 121.819 121.223 0.086 0.000 2.179 22 L HA 0.056 4.396 4.340 -0.000 0.000 0.208 22 L C 1.853 178.765 176.870 0.070 0.000 1.096 22 L CA 0.975 55.856 54.840 0.070 0.000 0.779 22 L CB -0.128 41.963 42.059 0.053 0.000 0.922 22 L HN -0.177 nan 8.230 nan 0.000 0.443 23 V N -0.683 119.278 119.914 0.077 0.000 2.649 23 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 23 V C 2.359 178.490 176.094 0.061 0.000 1.054 23 V CA 1.232 63.567 62.300 0.058 0.000 1.073 23 V CB -0.247 31.611 31.823 0.057 0.000 0.699 23 V HN 0.350 nan 8.190 nan 0.000 0.463 24 L N 0.027 121.334 121.223 0.140 0.000 2.131 24 L HA -0.028 4.312 4.340 -0.000 0.000 0.206 24 L C 2.677 179.706 176.870 0.264 0.000 1.087 24 L CA 1.481 56.478 54.840 0.261 0.000 0.767 24 L CB -0.732 41.512 42.059 0.309 0.000 0.917 24 L HN 0.372 nan 8.230 nan 0.000 0.441 25 A N -0.493 122.428 122.820 0.168 0.000 1.968 25 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 25 A C 2.277 179.920 177.584 0.099 0.000 1.169 25 A CA 1.845 53.962 52.037 0.134 0.000 0.638 25 A CB -0.604 18.454 19.000 0.096 0.000 0.812 25 A HN 0.324 nan 8.150 nan 0.000 0.446 26 T N -0.059 114.535 114.554 0.067 0.000 2.985 26 T HA 0.140 4.489 4.350 -0.000 0.000 0.266 26 T C 2.070 176.770 174.700 -0.000 0.000 1.076 26 T CA 1.078 63.198 62.100 0.033 0.000 1.135 26 T CB -0.169 68.716 68.868 0.027 0.000 0.890 26 T HN 0.533 nan 8.240 nan 0.000 0.480 27 A N 1.092 123.881 122.820 -0.051 0.000 2.016 27 A HA 0.409 4.729 4.320 -0.000 0.000 0.217 27 A C 2.455 179.983 177.584 -0.095 0.000 1.162 27 A CA 1.257 53.150 52.037 -0.239 0.000 0.662 27 A CB -0.608 17.927 19.000 -0.774 0.000 0.812 27 A HN 0.465 nan 8.150 nan 0.000 0.450 28 A N -1.014 121.927 122.820 0.202 0.000 2.123 28 A HA 0.110 4.430 4.320 -0.000 0.000 0.214 28 A C 1.949 179.571 177.584 0.064 0.000 1.152 28 A CA 1.593 53.788 52.037 0.263 0.000 0.728 28 A CB -0.117 19.048 19.000 0.276 0.000 0.814 28 A HN 0.308 nan 8.150 nan 0.000 0.464 29 K N -0.406 120.015 120.400 0.035 0.000 2.202 29 K HA 0.304 4.624 4.320 -0.000 0.000 0.201 29 K C 1.535 178.125 176.600 -0.017 0.000 1.051 29 K CA 0.643 56.936 56.287 0.009 0.000 0.977 29 K CB -0.222 32.291 32.500 0.021 0.000 0.792 29 K HN 0.442 nan 8.250 nan 0.000 0.469 30 L N 0.309 121.517 121.223 -0.023 0.000 2.341 30 L HA 0.046 4.386 4.340 -0.000 0.000 0.214 30 L C 2.241 179.066 176.870 -0.075 0.000 1.115 30 L CA 0.742 55.572 54.840 -0.015 0.000 0.820 30 L CB -0.171 41.905 42.059 0.028 0.000 0.944 30 L HN 0.108 nan 8.230 nan 0.000 0.452 31 K N 0.982 121.238 120.400 -0.240 0.000 2.062 31 K HA -0.111 4.208 4.320 -0.000 0.000 0.205 31 K C 2.079 178.516 176.600 -0.272 0.000 1.051 31 K CA 1.244 57.189 56.287 -0.571 0.000 0.941 31 K CB -0.003 31.920 32.500 -0.962 0.000 0.719 31 K HN 0.234 nan 8.250 nan 0.000 0.440 32 A N 0.500 123.231 122.820 -0.148 0.000 2.066 32 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 32 A C 0.422 177.979 177.584 -0.044 0.000 1.157 32 A CA 0.956 52.948 52.037 -0.076 0.000 0.670 32 A CB -0.181 18.794 19.000 -0.042 0.000 0.804 32 A HN 0.482 nan 8.150 nan 0.000 0.453 33 N N -0.349 118.329 118.700 -0.038 0.000 2.751 33 N HA 0.287 5.027 4.740 -0.000 0.000 0.238 33 N C -3.276 172.234 175.510 0.000 0.000 1.351 33 N CA -1.087 51.956 53.050 -0.012 0.000 0.751 33 N CB 1.419 39.902 38.487 -0.006 0.000 1.342 33 N HN -0.084 nan 8.380 nan 0.000 0.540 34 P HA 0.055 nan 4.420 nan 0.000 0.268 34 P C -1.051 176.267 177.300 0.031 0.000 1.204 34 P CA 0.170 63.292 63.100 0.037 0.000 0.768 34 P CB 0.700 32.433 31.700 0.055 0.000 0.842 35 Q N 4.049 123.870 119.800 0.035 0.000 2.508 35 Q HA 0.218 4.558 4.340 -0.000 0.000 0.247 35 Q C -1.642 174.374 176.000 0.028 0.000 1.047 35 Q CA -1.467 54.351 55.803 0.026 0.000 0.783 35 Q CB 1.242 29.992 28.738 0.021 0.000 1.172 35 Q HN 0.374 nan 8.270 nan 0.000 0.515 36 P HA -0.026 nan 4.420 nan 0.000 0.245 36 P C -0.079 177.228 177.300 0.011 0.000 1.212 36 P CA 0.602 63.718 63.100 0.027 0.000 0.774 36 P CB 0.538 32.254 31.700 0.027 0.000 0.999 37 E N -1.140 119.060 120.200 -0.001 0.000 3.105 37 E HA 0.244 4.594 4.350 -0.000 0.000 0.198 37 E C 1.044 177.626 176.600 -0.031 0.000 0.976 37 E CA -0.147 56.236 56.400 -0.027 0.000 1.219 37 E CB -0.555 29.125 29.700 -0.034 0.000 1.081 37 E HN 0.018 nan 8.360 nan 0.000 0.464 38 L N -0.175 121.043 121.223 -0.008 0.000 2.049 38 L HA 0.042 4.382 4.340 -0.000 0.000 0.203 38 L C 0.483 177.353 176.870 -0.001 0.000 1.074 38 L CA 0.882 55.722 54.840 0.001 0.000 0.749 38 L CB 0.270 42.340 42.059 0.018 0.000 0.907 38 L HN 0.227 nan 8.230 nan 0.000 0.439 39 L N 0.680 121.904 121.223 0.002 0.000 2.928 39 L HA 0.157 4.497 4.340 -0.000 0.000 0.236 39 L C 0.153 177.009 176.870 -0.022 0.000 1.290 39 L CA 0.219 55.064 54.840 0.009 0.000 1.099 39 L CB -0.727 41.347 42.059 0.026 0.000 1.437 39 L HN -0.009 nan 8.230 nan 0.000 0.493 40 K N -0.138 120.207 120.400 -0.091 0.000 2.326 40 K HA 0.134 4.454 4.320 -0.000 0.000 0.275 40 K C 0.378 176.843 176.600 -0.225 0.000 1.018 40 K CA 0.354 56.500 56.287 -0.234 0.000 0.962 40 K CB -0.063 32.187 32.500 -0.417 0.000 0.953 40 K HN 0.426 nan 8.250 nan 0.000 0.475 41 H N 0.189 119.283 119.070 0.039 0.000 2.862 41 H HA -0.198 4.358 4.556 -0.001 0.000 0.290 41 H C -0.875 174.477 175.328 0.039 0.000 1.211 41 H CA 0.842 56.912 56.048 0.036 0.000 1.140 41 H CB -1.031 28.751 29.762 0.033 0.000 1.341 41 H HN 0.401 nan 8.280 nan 0.000 0.392 42 K N 1.059 121.526 120.400 0.112 0.000 2.507 42 K HA 0.491 4.811 4.320 -0.000 0.000 0.252 42 K C -0.697 175.939 176.600 0.060 0.000 0.943 42 K CA -0.653 55.683 56.287 0.083 0.000 0.808 42 K CB 2.264 34.804 32.500 0.068 0.000 1.142 42 K HN 0.004 nan 8.250 nan 0.000 0.426 43 V N 5.016 124.966 119.914 0.060 0.000 2.567 43 V HA 0.487 4.606 4.120 -0.000 0.000 0.289 43 V C -0.092 176.022 176.094 0.035 0.000 1.049 43 V CA -0.661 61.667 62.300 0.046 0.000 0.969 43 V CB 1.175 33.033 31.823 0.059 0.000 0.995 43 V HN 0.600 nan 8.190 nan 0.000 0.471 44 I N 3.017 123.594 120.570 0.011 0.000 2.499 44 I HA 0.654 4.824 4.170 -0.000 0.000 0.288 44 I C 0.284 176.395 176.117 -0.009 0.000 1.048 44 I CA -0.417 60.882 61.300 -0.000 0.000 1.062 44 I CB 1.879 39.871 38.000 -0.015 0.000 1.238 44 I HN 0.695 nan 8.210 nan 0.000 0.426 45 A N 3.665 126.486 122.820 0.002 0.000 2.340 45 A HA 0.629 4.948 4.320 -0.000 0.000 0.268 45 A C 0.203 177.749 177.584 -0.063 0.000 1.100 45 A CA -0.242 51.796 52.037 0.002 0.000 0.803 45 A CB 0.811 19.839 19.000 0.047 0.000 1.043 45 A HN 0.616 nan 8.150 nan 0.000 0.488 46 S N 1.085 116.735 115.700 -0.083 0.000 2.252 46 S HA 0.300 4.770 4.470 -0.000 0.000 0.187 46 S C -0.780 173.685 174.600 -0.225 0.000 1.587 46 S CA -0.536 57.609 58.200 -0.093 0.000 1.215 46 S CB -0.600 62.560 63.200 -0.066 0.000 1.085 46 S HN 0.703 nan 8.310 nan 0.000 0.466 47 C N 4.933 124.004 119.300 -0.382 0.000 2.400 47 C HA 0.390 4.850 4.460 -0.000 0.000 0.457 47 C C 0.024 174.397 174.990 -1.028 0.000 1.020 47 C CA -0.727 57.696 59.018 -0.991 0.000 1.258 47 C CB -2.516 24.915 27.740 -0.515 0.000 1.532 47 C HN 0.739 nan 8.230 nan 0.000 0.537 48 F N 2.290 121.591 119.950 -1.081 0.000 2.462 48 F HA 0.282 4.807 4.527 -0.003 0.000 0.354 48 F C 1.020 176.499 175.800 -0.535 0.000 1.192 48 F CA -0.695 56.952 58.000 -0.589 0.000 1.173 48 F CB -0.224 38.560 39.000 -0.360 0.000 1.402 48 F HN 0.484 nan 8.300 nan 0.000 0.595 49 F N 0.180 120.036 119.950 -0.156 0.000 2.146 49 F HA -0.097 4.427 4.527 -0.004 0.000 0.298 49 F C 1.477 177.217 175.800 -0.100 0.000 1.096 49 F CA 0.605 58.557 58.000 -0.079 0.000 1.275 49 F CB -0.311 38.517 39.000 -0.287 0.000 1.008 49 F HN 0.254 nan 8.300 nan 0.000 0.480 50 E N 1.090 121.323 120.200 0.055 0.000 2.229 50 E HA 0.447 4.797 4.350 -0.000 0.000 0.283 50 E C -0.577 176.096 176.600 0.120 0.000 1.030 50 E CA -0.580 55.846 56.400 0.043 0.000 0.836 50 E CB 1.009 30.713 29.700 0.006 0.000 1.068 50 E HN 0.141 nan 8.360 nan 0.000 0.401 51 A N 4.250 127.131 122.820 0.101 0.000 2.544 51 A HA 0.185 4.505 4.320 -0.000 0.000 0.301 51 A C -0.161 177.493 177.584 0.117 0.000 1.368 51 A CA -0.130 51.970 52.037 0.105 0.000 1.045 51 A CB 0.217 19.249 19.000 0.053 0.000 1.129 51 A HN 0.384 nan 8.150 nan 0.000 0.540 52 S N 1.833 117.654 115.700 0.202 0.000 2.456 52 S HA 0.434 4.904 4.470 -0.000 0.000 0.316 52 S C 1.291 175.899 174.600 0.013 0.000 1.089 52 S CA -0.192 58.106 58.200 0.163 0.000 1.101 52 S CB 0.776 64.165 63.200 0.316 0.000 0.995 52 S HN 0.722 nan 8.310 nan 0.000 0.468 53 T N 4.789 119.338 114.554 -0.008 0.000 2.814 53 T HA -0.067 4.283 4.350 -0.000 0.000 0.254 53 T C 2.038 176.697 174.700 -0.068 0.000 1.037 53 T CA 0.672 62.731 62.100 -0.068 0.000 1.143 53 T CB -0.184 68.659 68.868 -0.042 0.000 0.866 53 T HN 0.757 nan 8.240 nan 0.000 0.431 54 R N 1.606 122.101 120.500 -0.009 0.000 2.115 54 R HA -0.032 4.308 4.340 -0.000 0.000 0.230 54 R C 1.905 178.229 176.300 0.039 0.000 1.111 54 R CA 1.592 57.694 56.100 0.003 0.000 0.976 54 R CB -1.234 29.081 30.300 0.025 0.000 0.870 54 R HN 0.284 nan 8.270 nan 0.000 0.445 55 T N 0.565 115.188 114.554 0.115 0.000 2.942 55 T HA 0.006 4.356 4.350 -0.000 0.000 0.265 55 T C 1.823 176.655 174.700 0.220 0.000 1.062 55 T CA 0.957 63.216 62.100 0.265 0.000 1.139 55 T CB -0.138 69.013 68.868 0.472 0.000 0.883 55 T HN 0.297 nan 8.240 nan 0.000 0.468 56 R N 0.660 121.033 120.500 -0.213 0.000 2.115 56 R HA 0.143 4.483 4.340 -0.000 0.000 0.226 56 R C 1.962 178.138 176.300 -0.206 0.000 1.100 56 R CA 0.750 56.468 56.100 -0.637 0.000 0.980 56 R CB -0.182 29.360 30.300 -1.264 0.000 0.875 56 R HN 0.368 nan 8.270 nan 0.000 0.445 57 L N -0.478 120.671 121.223 -0.122 0.000 2.446 57 L HA 0.050 4.389 4.340 -0.000 0.000 0.219 57 L C 2.205 179.063 176.870 -0.020 0.000 1.116 57 L CA 0.350 55.153 54.840 -0.061 0.000 0.844 57 L CB -0.028 41.989 42.059 -0.069 0.000 0.970 57 L HN 0.142 nan 8.230 nan 0.000 0.457 58 S N -0.599 115.098 115.700 -0.005 0.000 2.446 58 S HA -0.006 4.464 4.470 -0.000 0.000 0.225 58 S C 1.769 176.338 174.600 -0.051 0.000 1.016 58 S CA 0.652 58.823 58.200 -0.048 0.000 0.943 58 S CB 0.006 63.168 63.200 -0.064 0.000 0.786 58 S HN 0.277 nan 8.310 nan 0.000 0.508 59 F N 1.912 121.859 119.950 -0.004 0.000 2.179 59 F HA 0.247 4.773 4.527 -0.001 0.000 0.292 59 F C 2.338 178.121 175.800 -0.029 0.000 1.089 59 F CA 0.924 58.933 58.000 0.015 0.000 1.295 59 F CB -0.220 38.837 39.000 0.094 0.000 1.041 59 F HN 0.211 nan 8.300 nan 0.000 0.487 60 E N -1.056 119.241 120.200 0.162 0.000 2.274 60 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 60 E C 1.929 178.571 176.600 0.070 0.000 0.996 60 E CA 1.264 57.691 56.400 0.044 0.000 0.840 60 E CB -0.093 29.616 29.700 0.015 0.000 0.772 60 E HN 0.299 nan 8.360 nan 0.000 0.491 61 T N 0.184 114.780 114.554 0.071 0.000 2.812 61 T HA -0.076 4.274 4.350 -0.000 0.000 0.264 61 T C 2.061 176.785 174.700 0.041 0.000 1.042 61 T CA 1.052 63.192 62.100 0.067 0.000 1.140 61 T CB -0.032 68.833 68.868 -0.005 0.000 0.870 61 T HN 0.043 nan 8.240 nan 0.000 0.445 62 S N 1.221 116.922 115.700 0.001 0.000 2.423 62 S HA 0.030 4.499 4.470 -0.000 0.000 0.231 62 S C 2.039 176.655 174.600 0.027 0.000 1.014 62 S CA 0.932 59.127 58.200 -0.008 0.000 0.965 62 S CB -0.302 62.862 63.200 -0.059 0.000 0.785 62 S HN 0.415 nan 8.310 nan 0.000 0.495 63 M N 0.330 119.939 119.600 0.015 0.000 2.099 63 M HA -0.074 4.406 4.480 -0.000 0.000 0.262 63 M C 1.878 178.140 176.300 -0.064 0.000 1.067 63 M CA 1.515 56.786 55.300 -0.049 0.000 1.124 63 M CB -0.511 31.999 32.600 -0.151 0.000 1.353 63 M HN 0.348 nan 8.290 nan 0.000 0.410 64 H N -1.308 117.781 119.070 0.031 0.000 2.524 64 H HA -0.025 4.530 4.556 -0.001 0.000 0.282 64 H C 1.968 177.305 175.328 0.015 0.000 1.016 64 H CA 0.588 56.647 56.048 0.018 0.000 1.270 64 H CB 0.169 29.937 29.762 0.009 0.000 1.394 64 H HN 0.121 nan 8.280 nan 0.000 0.568 65 R N 0.338 120.910 120.500 0.119 0.000 2.193 65 R HA 0.059 4.399 4.340 -0.000 0.000 0.213 65 R C 1.229 177.569 176.300 0.067 0.000 1.055 65 R CA 0.570 56.720 56.100 0.082 0.000 0.995 65 R CB 0.147 30.485 30.300 0.063 0.000 0.893 65 R HN 0.298 nan 8.270 nan 0.000 0.459 66 L N -1.629 119.628 121.223 0.057 0.000 2.607 66 L HA 0.337 4.677 4.340 -0.000 0.000 0.228 66 L C 0.911 177.798 176.870 0.030 0.000 1.123 66 L CA 0.432 55.297 54.840 0.041 0.000 0.890 66 L CB 0.595 42.676 42.059 0.037 0.000 1.103 66 L HN 0.445 nan 8.230 nan 0.000 0.468 67 G N 0.156 108.985 108.800 0.047 0.000 2.144 67 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 67 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 67 G C 0.276 175.199 174.900 0.038 0.000 0.988 67 G CA -0.081 45.043 45.100 0.041 0.000 0.659 67 G HN 0.434 nan 8.290 nan 0.000 0.522 68 A N 0.165 123.005 122.820 0.034 0.000 2.302 68 A HA 0.858 5.177 4.320 -0.000 0.000 0.285 68 A C 0.968 178.566 177.584 0.024 0.000 1.105 68 A CA 0.826 52.872 52.037 0.016 0.000 0.816 68 A CB 0.692 19.686 19.000 -0.010 0.000 1.067 68 A HN 1.937 nan 8.150 nan 0.000 0.489 69 S N 0.014 115.735 115.700 0.035 0.000 2.669 69 S HA 0.674 5.144 4.470 -0.000 0.000 0.270 69 S C -0.318 174.257 174.600 -0.041 0.000 1.225 69 S CA -0.471 57.765 58.200 0.060 0.000 0.991 69 S CB 1.061 64.309 63.200 0.081 0.000 0.987 69 S HN 0.983 nan 8.310 nan 0.000 0.552 70 V N 0.832 120.749 119.914 0.005 0.000 2.760 70 V HA 0.635 4.755 4.120 -0.000 0.000 0.309 70 V C -0.937 175.176 176.094 0.033 0.000 1.077 70 V CA -0.721 61.552 62.300 -0.046 0.000 0.910 70 V CB 1.945 33.672 31.823 -0.162 0.000 1.008 70 V HN 1.074 nan 8.190 nan 0.000 0.424 71 V N 0.893 120.822 119.914 0.026 0.000 2.445 71 V HA 0.999 5.119 4.120 -0.000 0.000 0.283 71 V C 0.016 176.147 176.094 0.062 0.000 1.014 71 V CA -0.216 62.118 62.300 0.056 0.000 0.852 71 V CB 1.028 32.895 31.823 0.074 0.000 1.021 71 V HN 1.059 nan 8.190 nan 0.000 0.435 72 G N 3.655 112.487 108.800 0.052 0.000 2.619 72 G HA2 0.898 4.858 3.960 -0.000 0.000 0.296 72 G HA3 0.898 4.858 3.960 -0.000 0.000 0.296 72 G C -1.408 173.536 174.900 0.073 0.000 1.334 72 G CA -0.828 44.271 45.100 -0.002 0.000 0.934 72 G HN 1.142 nan 8.290 nan 0.000 0.476 73 F N -0.978 118.934 119.950 -0.064 0.000 2.620 73 F HA 0.880 5.405 4.527 -0.004 0.000 0.320 73 F C -0.290 175.468 175.800 -0.070 0.000 1.069 73 F CA -1.590 56.366 58.000 -0.073 0.000 0.953 73 F CB 2.419 41.367 39.000 -0.086 0.000 1.322 73 F HN 0.516 nan 8.300 nan 0.000 0.479 74 S N 1.109 116.878 115.700 0.116 0.000 2.737 74 S HA 0.313 4.782 4.470 -0.000 0.000 0.269 74 S C -1.853 172.819 174.600 0.119 0.000 1.150 74 S CA -0.736 57.491 58.200 0.045 0.000 1.077 74 S CB 0.298 63.477 63.200 -0.035 0.000 1.075 74 S HN 0.643 nan 8.310 nan 0.000 0.476 75 D N 2.961 123.456 120.400 0.158 0.000 2.264 75 D HA 0.193 4.833 4.640 -0.000 0.000 0.250 75 D C 0.201 176.547 176.300 0.078 0.000 1.113 75 D CA -0.045 54.031 54.000 0.126 0.000 0.871 75 D CB 1.525 42.420 40.800 0.158 0.000 1.167 75 D HN 0.543 nan 8.370 nan 0.000 0.447 76 S N 0.537 116.269 115.700 0.053 0.000 3.729 76 S HA 0.449 4.919 4.470 -0.000 0.000 0.235 76 S C 0.439 175.057 174.600 0.031 0.000 1.367 76 S CA -0.510 57.712 58.200 0.036 0.000 0.907 76 S CB -0.043 63.171 63.200 0.024 0.000 1.471 76 S HN 0.636 nan 8.310 nan 0.000 0.476 77 A N 2.246 125.086 122.820 0.033 0.000 1.815 77 A HA -0.150 4.170 4.320 -0.000 0.000 0.239 77 A C 0.260 177.858 177.584 0.024 0.000 1.327 77 A CA 0.188 52.240 52.037 0.024 0.000 0.710 77 A CB -1.991 17.018 19.000 0.015 0.000 1.192 77 A HN 0.780 nan 8.150 nan 0.000 0.255 78 N N 0.440 119.157 118.700 0.029 0.000 2.593 78 N HA 0.739 5.479 4.740 -0.000 0.000 0.304 78 N C 0.751 176.272 175.510 0.018 0.000 1.296 78 N CA 0.538 53.605 53.050 0.028 0.000 0.950 78 N CB 0.475 38.988 38.487 0.044 0.000 1.127 78 N HN 1.099 nan 8.380 nan 0.000 0.587 79 T N -1.210 113.354 114.554 0.016 0.000 4.664 79 T HA -0.135 4.214 4.350 -0.000 0.000 0.317 79 T C -0.259 174.444 174.700 0.006 0.000 0.914 79 T CA 0.342 62.448 62.100 0.009 0.000 2.132 79 T CB -2.228 66.645 68.868 0.008 0.000 1.900 79 T HN 0.672 nan 8.240 nan 0.000 1.005 80 S N 0.841 116.545 115.700 0.006 0.000 2.481 80 S HA 0.582 5.052 4.470 -0.000 0.000 0.276 80 S C 0.901 175.502 174.600 0.002 0.000 1.247 80 S CA -0.559 57.643 58.200 0.004 0.000 1.053 80 S CB 0.574 63.776 63.200 0.004 0.000 0.925 80 S HN 0.790 nan 8.310 nan 0.000 0.491 81 L N 2.354 123.577 121.223 0.000 0.000 3.608 81 L HA -0.274 4.066 4.340 -0.000 0.000 0.422 81 L C 1.400 178.269 176.870 -0.002 0.000 1.260 81 L CA 0.446 55.285 54.840 -0.001 0.000 0.889 81 L CB -2.019 40.039 42.059 -0.001 0.000 1.821 81 L HN 1.392 nan 8.230 nan 0.000 0.884 82 G N -0.602 108.197 108.800 -0.001 0.000 4.315 82 G HA2 -0.370 3.589 3.960 -0.000 0.000 0.280 82 G HA3 -0.370 3.589 3.960 -0.000 0.000 0.280 82 G C 0.078 174.977 174.900 -0.002 0.000 1.649 82 G CA 0.482 45.581 45.100 -0.002 0.000 1.108 82 G HN 0.407 nan 8.290 nan 0.000 0.667 83 K N 1.514 121.912 120.400 -0.003 0.000 2.234 83 K HA 0.573 4.893 4.320 -0.000 0.000 0.277 83 K C -0.163 176.435 176.600 -0.003 0.000 1.038 83 K CA -0.595 55.690 56.287 -0.004 0.000 0.888 83 K CB 0.695 33.191 32.500 -0.006 0.000 1.091 83 K HN 0.275 nan 8.250 nan 0.000 0.467 84 K N 1.855 122.254 120.400 -0.002 0.000 2.331 84 K HA 0.374 4.694 4.320 -0.000 0.000 0.238 84 K C 0.700 177.299 176.600 -0.003 0.000 1.058 84 K CA -0.502 55.785 56.287 -0.000 0.000 0.871 84 K CB 1.014 33.517 32.500 0.005 0.000 1.292 84 K HN 0.840 nan 8.250 nan 0.000 0.470 85 G N 0.975 109.774 108.800 -0.001 0.000 2.309 85 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.995 85 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.995 85 G C 0.059 174.952 174.900 -0.011 0.000 1.042 85 G CA 0.675 45.772 45.100 -0.005 0.000 1.246 85 G HN 0.699 nan 8.290 nan 0.000 0.849 86 E N -1.272 118.921 120.200 -0.012 0.000 2.322 86 E HA 0.492 4.841 4.350 -0.000 0.000 0.257 86 E C 0.299 176.874 176.600 -0.041 0.000 1.155 86 E CA -0.248 56.136 56.400 -0.028 0.000 0.936 86 E CB 0.492 30.173 29.700 -0.031 0.000 1.130 86 E HN 0.560 nan 8.360 nan 0.000 0.465 87 T N -0.994 113.520 114.554 -0.066 0.000 2.849 87 T HA 0.098 4.448 4.350 -0.000 0.000 0.284 87 T C 1.010 175.629 174.700 -0.134 0.000 1.004 87 T CA -0.919 61.122 62.100 -0.100 0.000 1.021 87 T CB 0.727 69.525 68.868 -0.118 0.000 1.013 87 T HN 0.406 nan 8.240 nan 0.000 0.527 88 L N 0.627 121.738 121.223 -0.187 0.000 2.313 88 L HA 0.154 4.494 4.340 -0.000 0.000 0.214 88 L C 2.630 179.328 176.870 -0.287 0.000 1.119 88 L CA 1.574 56.269 54.840 -0.242 0.000 0.809 88 L CB -1.623 40.222 42.059 -0.356 0.000 0.933 88 L HN 0.992 nan 8.230 nan 0.000 0.449 89 A N -0.922 121.663 122.820 -0.391 0.000 1.970 89 A HA -0.184 4.135 4.320 -0.000 0.000 0.216 89 A C 1.979 179.201 177.584 -0.603 0.000 1.170 89 A CA 1.367 52.955 52.037 -0.749 0.000 0.645 89 A CB -0.316 18.076 19.000 -1.015 0.000 0.816 89 A HN 0.361 nan 8.150 nan 0.000 0.447 90 D N -0.805 119.394 120.400 -0.335 0.000 2.277 90 D HA -0.047 4.593 4.640 -0.000 0.000 0.208 90 D C 1.751 177.968 176.300 -0.138 0.000 0.962 90 D CA 1.613 55.491 54.000 -0.203 0.000 0.865 90 D CB 0.074 40.796 40.800 -0.130 0.000 0.939 90 D HN 0.388 nan 8.370 nan 0.000 0.510 91 T N 0.308 114.798 114.554 -0.107 0.000 2.852 91 T HA 0.036 4.386 4.350 -0.000 0.000 0.256 91 T C 2.022 176.713 174.700 -0.014 0.000 1.038 91 T CA 0.096 62.187 62.100 -0.014 0.000 1.141 91 T CB 0.292 69.234 68.868 0.124 0.000 0.869 91 T HN 0.087 nan 8.240 nan 0.000 0.439 92 I N 1.938 122.489 120.570 -0.031 0.000 2.286 92 I HA -0.104 4.066 4.170 -0.000 0.000 0.248 92 I C 2.578 178.665 176.117 -0.049 0.000 1.115 92 I CA 1.058 62.353 61.300 -0.009 0.000 1.392 92 I CB -1.198 36.792 38.000 -0.015 0.000 1.065 92 I HN 0.193 nan 8.210 nan 0.000 0.418 93 S N 0.706 116.352 115.700 -0.090 0.000 2.356 93 S HA -0.112 4.358 4.470 -0.000 0.000 0.223 93 S C 2.143 176.674 174.600 -0.116 0.000 1.032 93 S CA 1.212 59.385 58.200 -0.046 0.000 1.005 93 S CB -0.146 63.036 63.200 -0.030 0.000 0.867 93 S HN 0.267 nan 8.310 nan 0.000 0.449 94 V N 1.831 121.634 119.914 -0.184 0.000 2.719 94 V HA -0.001 4.119 4.120 -0.000 0.000 0.252 94 V C 1.929 177.577 176.094 -0.744 0.000 1.065 94 V CA 0.913 63.004 62.300 -0.348 0.000 1.086 94 V CB -0.502 31.173 31.823 -0.247 0.000 0.700 94 V HN 0.455 nan 8.190 nan 0.000 0.467 95 I N 0.145 120.442 120.570 -0.456 0.000 2.761 95 I HA -0.113 4.057 4.170 -0.000 0.000 0.261 95 I C 2.529 178.516 176.117 -0.217 0.000 1.198 95 I CA 1.407 62.483 61.300 -0.374 0.000 1.482 95 I CB -0.658 37.316 38.000 -0.042 0.000 1.100 95 I HN 0.388 nan 8.210 nan 0.000 0.445 96 S N 0.717 116.322 115.700 -0.159 0.000 2.406 96 S HA -0.108 4.362 4.470 -0.000 0.000 0.228 96 S C 1.931 176.514 174.600 -0.029 0.000 1.020 96 S CA 1.744 59.914 58.200 -0.051 0.000 0.965 96 S CB -0.129 63.063 63.200 -0.014 0.000 0.798 96 S HN 0.445 nan 8.310 nan 0.000 0.488 97 T N 0.641 115.147 114.554 -0.079 0.000 3.023 97 T HA 0.084 4.434 4.350 -0.000 0.000 0.266 97 T C 1.255 176.059 174.700 0.172 0.000 1.093 97 T CA 0.788 62.902 62.100 0.024 0.000 1.129 97 T CB -0.364 68.515 68.868 0.019 0.000 0.899 97 T HN 0.597 nan 8.240 nan 0.000 0.491 98 Y N 1.306 121.625 120.300 0.032 0.000 2.153 98 Y HA 0.083 4.632 4.550 -0.002 0.000 0.289 98 Y C 1.656 177.574 175.900 0.030 0.000 1.127 98 Y CA 0.091 58.209 58.100 0.030 0.000 1.131 98 Y CB 0.054 38.533 38.460 0.033 0.000 0.995 98 Y HN 0.110 nan 8.280 nan 0.000 0.505 99 V N -2.945 117.086 119.914 0.195 0.000 3.166 99 V HA 0.308 4.428 4.120 -0.000 0.000 0.317 99 V C -0.123 176.016 176.094 0.075 0.000 1.136 99 V CA -0.835 61.536 62.300 0.119 0.000 1.035 99 V CB 1.848 33.734 31.823 0.105 0.000 1.110 99 V HN 0.033 nan 8.190 nan 0.000 0.450 100 D N 0.787 121.221 120.400 0.057 0.000 2.366 100 D HA 0.496 5.136 4.640 -0.000 0.000 0.205 100 D C 0.556 176.867 176.300 0.019 0.000 1.022 100 D CA 1.424 55.448 54.000 0.039 0.000 0.868 100 D CB 1.230 42.057 40.800 0.045 0.000 0.953 100 D HN 0.994 nan 8.370 nan 0.000 0.514 101 A N 0.209 123.041 122.820 0.019 0.000 2.605 101 A HA 0.598 4.918 4.320 -0.000 0.000 0.294 101 A C -1.610 175.971 177.584 -0.006 0.000 1.062 101 A CA -0.654 51.384 52.037 0.002 0.000 0.682 101 A CB 1.003 20.004 19.000 0.001 0.000 1.278 101 A HN -0.024 nan 8.150 nan 0.000 0.410 102 I N 0.193 120.750 120.570 -0.021 0.000 2.530 102 I HA 0.616 4.785 4.170 -0.000 0.000 0.297 102 I C -0.574 175.475 176.117 -0.113 0.000 1.011 102 I CA -0.869 60.405 61.300 -0.043 0.000 1.107 102 I CB 2.247 40.244 38.000 -0.005 0.000 1.285 102 I HN 0.248 nan 8.210 nan 0.000 0.436 103 V N 6.138 125.935 119.914 -0.195 0.000 2.327 103 V HA 0.422 4.541 4.120 -0.000 0.000 0.272 103 V C -0.216 175.657 176.094 -0.369 0.000 1.019 103 V CA -0.476 61.598 62.300 -0.377 0.000 0.814 103 V CB 0.765 32.172 31.823 -0.694 0.000 1.040 103 V HN 0.748 nan 8.190 nan 0.000 0.440 104 M N 2.847 122.266 119.600 -0.300 0.000 2.336 104 M HA 0.742 5.222 4.480 -0.000 0.000 0.342 104 M C -0.572 175.491 176.300 -0.396 0.000 1.128 104 M CA -0.511 54.630 55.300 -0.266 0.000 1.016 104 M CB 2.246 34.883 32.600 0.062 0.000 1.665 104 M HN 0.267 nan 8.290 nan 0.000 0.445 105 R N 2.097 122.259 120.500 -0.563 0.000 2.439 105 R HA 0.429 4.769 4.340 -0.000 0.000 0.310 105 R C -1.721 174.543 176.300 -0.061 0.000 0.955 105 R CA -0.426 55.382 56.100 -0.488 0.000 0.853 105 R CB 1.237 30.932 30.300 -1.007 0.000 1.171 105 R HN 0.823 nan 8.270 nan 0.000 0.449 106 H N 4.921 123.948 119.070 -0.072 0.000 2.637 106 H HA 0.284 4.842 4.556 0.002 0.000 0.363 106 H C -1.846 173.459 175.328 -0.039 0.000 1.131 106 H CA -1.927 54.109 56.048 -0.021 0.000 1.183 106 H CB 2.688 32.375 29.762 -0.125 0.000 1.637 106 H HN 0.284 nan 8.280 nan 0.000 0.531 107 P HA -0.102 nan 4.420 nan 0.000 0.218 107 P C -0.125 177.248 177.300 0.120 0.000 1.149 107 P CA 0.945 64.077 63.100 0.054 0.000 0.817 107 P CB 0.833 32.532 31.700 -0.002 0.000 0.785 108 Q N 0.935 120.894 119.800 0.265 0.000 2.293 108 Q HA 0.143 4.482 4.340 -0.000 0.000 0.251 108 Q C 0.564 176.571 176.000 0.013 0.000 0.930 108 Q CA -0.448 55.415 55.803 0.101 0.000 0.893 108 Q CB 0.707 29.468 28.738 0.038 0.000 1.215 108 Q HN 0.262 nan 8.270 nan 0.000 0.425 109 E N 0.742 120.931 120.200 -0.018 0.000 2.283 109 E HA 0.341 4.691 4.350 -0.000 0.000 0.278 109 E C 0.239 176.795 176.600 -0.073 0.000 1.027 109 E CA -0.208 56.172 56.400 -0.033 0.000 0.843 109 E CB 1.075 30.766 29.700 -0.015 0.000 1.062 109 E HN 0.862 nan 8.360 nan 0.000 0.401 110 G N 1.953 110.706 108.800 -0.078 0.000 2.134 110 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.209 110 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.209 110 G C 0.716 175.536 174.900 -0.134 0.000 0.993 110 G CA 0.270 45.316 45.100 -0.090 0.000 0.669 110 G HN 0.766 nan 8.290 nan 0.000 0.519 111 A N -0.052 122.659 122.820 -0.181 0.000 1.935 111 A HA 0.626 4.946 4.320 -0.000 0.000 0.214 111 A C 2.693 180.190 177.584 -0.145 0.000 1.178 111 A CA 2.043 53.914 52.037 -0.277 0.000 0.640 111 A CB -0.582 18.127 19.000 -0.484 0.000 0.825 111 A HN 1.682 nan 8.150 nan 0.000 0.447 112 A N -0.192 122.580 122.820 -0.080 0.000 1.969 112 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 112 A C 2.145 179.717 177.584 -0.020 0.000 1.169 112 A CA 1.854 53.870 52.037 -0.034 0.000 0.635 112 A CB -0.367 18.623 19.000 -0.017 0.000 0.810 112 A HN 0.396 nan 8.150 nan 0.000 0.445 113 R N -0.016 120.463 120.500 -0.034 0.000 2.148 113 R HA 0.011 4.351 4.340 -0.000 0.000 0.223 113 R C 1.863 178.155 176.300 -0.013 0.000 1.088 113 R CA 1.303 57.386 56.100 -0.029 0.000 0.985 113 R CB -0.767 29.506 30.300 -0.045 0.000 0.880 113 R HN 0.564 nan 8.270 nan 0.000 0.451 114 L N -1.118 120.093 121.223 -0.021 0.000 2.465 114 L HA 0.217 4.557 4.340 -0.000 0.000 0.224 114 L C 1.364 178.302 176.870 0.113 0.000 1.145 114 L CA 1.446 56.302 54.840 0.026 0.000 0.834 114 L CB -0.026 42.002 42.059 -0.050 0.000 0.944 114 L HN 0.145 nan 8.230 nan 0.000 0.451 115 A N -1.487 121.373 122.820 0.068 0.000 2.390 115 A HA 0.174 4.493 4.320 -0.000 0.000 0.232 115 A C 1.847 179.492 177.584 0.103 0.000 1.233 115 A CA 0.568 52.664 52.037 0.098 0.000 0.907 115 A CB -0.343 18.683 19.000 0.044 0.000 0.967 115 A HN 0.402 nan 8.150 nan 0.000 0.512 116 T N 0.659 115.256 114.554 0.072 0.000 2.732 116 T HA -0.091 4.259 4.350 -0.000 0.000 0.261 116 T C 1.665 176.383 174.700 0.029 0.000 1.040 116 T CA 1.910 64.039 62.100 0.048 0.000 1.145 116 T CB -0.133 68.757 68.868 0.036 0.000 0.866 116 T HN 0.635 nan 8.240 nan 0.000 0.427 117 E N 0.612 120.808 120.200 -0.007 0.000 2.158 117 E HA 0.087 4.436 4.350 -0.000 0.000 0.191 117 E C 1.639 178.167 176.600 -0.120 0.000 0.982 117 E CA 0.587 56.929 56.400 -0.097 0.000 0.823 117 E CB -0.305 29.278 29.700 -0.195 0.000 0.766 117 E HN 0.375 nan 8.360 nan 0.000 0.468 118 F N 1.177 121.112 119.950 -0.026 0.000 2.259 118 F HA -0.116 4.412 4.527 0.002 0.000 0.298 118 F C 2.418 178.203 175.800 -0.026 0.000 1.088 118 F CA 1.292 59.275 58.000 -0.028 0.000 1.358 118 F CB -0.257 38.723 39.000 -0.033 0.000 1.040 118 F HN 0.016 nan 8.300 nan 0.000 0.505 119 S N -1.052 114.739 115.700 0.151 0.000 2.453 119 S HA 0.293 4.763 4.470 -0.000 0.000 0.231 119 S C 1.712 176.335 174.600 0.039 0.000 1.005 119 S CA 0.508 58.754 58.200 0.077 0.000 0.949 119 S CB -0.619 62.614 63.200 0.054 0.000 0.774 119 S HN 0.602 nan 8.310 nan 0.000 0.510 120 G N 2.665 111.478 108.800 0.021 0.000 2.552 120 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.267 120 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.267 120 G C 0.366 175.261 174.900 -0.008 0.000 1.174 120 G CA 0.167 45.266 45.100 -0.001 0.000 0.955 120 G HN 0.391 nan 8.290 nan 0.000 0.546 121 N N 0.766 119.459 118.700 -0.011 0.000 2.322 121 N HA 0.203 4.943 4.740 -0.000 0.000 0.194 121 N C 0.491 175.976 175.510 -0.042 0.000 1.126 121 N CA 0.535 53.568 53.050 -0.028 0.000 0.845 121 N CB 0.223 38.696 38.487 -0.024 0.000 0.976 121 N HN 0.343 nan 8.380 nan 0.000 0.475 122 V N 4.631 124.533 119.914 -0.020 0.000 2.389 122 V HA 0.199 4.319 4.120 -0.000 0.000 0.264 122 V C -1.914 174.167 176.094 -0.021 0.000 1.049 122 V CA -1.331 60.958 62.300 -0.020 0.000 0.932 122 V CB 1.166 32.991 31.823 0.003 0.000 1.011 122 V HN 0.075 nan 8.190 nan 0.000 0.475 123 P HA 0.145 nan 4.420 nan 0.000 0.269 123 P C -0.664 176.632 177.300 -0.007 0.000 1.209 123 P CA 0.147 63.227 63.100 -0.033 0.000 0.776 123 P CB 1.500 33.162 31.700 -0.064 0.000 0.876 124 V N 3.313 123.233 119.914 0.011 0.000 2.482 124 V HA 0.394 4.514 4.120 -0.000 0.000 0.295 124 V C -1.065 175.041 176.094 0.020 0.000 1.026 124 V CA -0.917 61.389 62.300 0.009 0.000 0.856 124 V CB 0.971 32.805 31.823 0.018 0.000 1.001 124 V HN 0.156 nan 8.190 nan 0.000 0.424 125 L N 5.403 126.626 121.223 0.000 0.000 2.350 125 L HA 0.473 4.813 4.340 -0.000 0.000 0.275 125 L C 0.734 177.606 176.870 0.003 0.000 1.099 125 L CA 0.268 55.133 54.840 0.042 0.000 0.808 125 L CB 1.042 43.159 42.059 0.097 0.000 1.149 125 L HN 0.828 nan 8.230 nan 0.000 0.442 126 N N 1.688 120.429 118.700 0.069 0.000 2.426 126 N HA 0.339 5.079 4.740 -0.000 0.000 0.257 126 N C -0.071 175.497 175.510 0.096 0.000 1.002 126 N CA -0.156 52.917 53.050 0.040 0.000 0.942 126 N CB 1.260 39.783 38.487 0.061 0.000 1.112 126 N HN 0.774 nan 8.380 nan 0.000 0.499 127 A N 2.782 125.573 122.820 -0.048 0.000 2.423 127 A HA 0.404 4.724 4.320 -0.000 0.000 0.246 127 A C 0.653 177.968 177.584 -0.448 0.000 1.278 127 A CA 0.075 52.103 52.037 -0.016 0.000 0.903 127 A CB -0.225 18.683 19.000 -0.153 0.000 0.997 127 A HN 0.820 nan 8.150 nan 0.000 0.510 128 G N 1.222 109.813 108.800 -0.347 0.000 3.071 128 G HA2 0.236 4.196 3.960 -0.000 0.000 0.620 128 G HA3 0.236 4.196 3.960 -0.000 0.000 0.620 128 G C -1.255 173.547 174.900 -0.163 0.000 1.204 128 G CA -0.247 44.629 45.100 -0.373 0.000 1.200 128 G HN 0.511 nan 8.290 nan 0.000 0.530 129 D N 1.820 122.183 120.400 -0.062 0.000 2.460 129 D HA 0.577 5.217 4.640 -0.000 0.000 0.268 129 D C 1.264 177.570 176.300 0.009 0.000 1.153 129 D CA 0.439 54.429 54.000 -0.017 0.000 0.929 129 D CB 0.519 41.306 40.800 -0.022 0.000 1.015 129 D HN 1.798 nan 8.370 nan 0.000 0.502 130 G N 2.466 111.280 108.800 0.022 0.000 2.536 130 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.280 130 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.280 130 G C 0.730 175.664 174.900 0.056 0.000 1.152 130 G CA 0.618 45.741 45.100 0.038 0.000 0.970 130 G HN 1.119 nan 8.290 nan 0.000 0.549 131 S N 0.027 115.765 115.700 0.063 0.000 2.572 131 S HA 0.242 4.712 4.470 -0.000 0.000 0.228 131 S C 0.833 175.484 174.600 0.085 0.000 0.963 131 S CA 0.950 59.209 58.200 0.097 0.000 0.939 131 S CB -0.038 63.229 63.200 0.112 0.000 0.804 131 S HN 0.845 nan 8.310 nan 0.000 0.480 132 N N 2.136 120.869 118.700 0.054 0.000 2.802 132 N HA 0.046 4.785 4.740 -0.000 0.000 0.288 132 N C -0.379 175.177 175.510 0.077 0.000 1.268 132 N CA -0.117 52.959 53.050 0.042 0.000 1.035 132 N CB -0.136 38.353 38.487 0.004 0.000 1.353 132 N HN 0.336 nan 8.380 nan 0.000 0.522 133 Q N 0.746 120.623 119.800 0.128 0.000 3.246 133 Q HA -0.323 4.017 4.340 -0.000 0.000 0.026 133 Q C -1.233 174.881 176.000 0.191 0.000 1.717 133 Q CA 1.103 57.009 55.803 0.172 0.000 0.236 133 Q CB -0.277 28.573 28.738 0.186 0.000 0.602 133 Q HN 0.736 nan 8.270 nan 0.000 0.322 134 H N 4.210 123.343 119.070 0.106 0.000 2.746 134 H HA 0.244 4.801 4.556 0.000 0.000 0.269 134 H C -1.485 173.912 175.328 0.114 0.000 1.248 134 H CA -2.052 54.063 56.048 0.111 0.000 1.258 134 H CB 0.879 30.713 29.762 0.121 0.000 1.441 134 H HN 0.269 nan 8.280 nan 0.000 0.508 135 P HA -0.122 nan 4.420 nan 0.000 0.222 135 P C 1.412 178.796 177.300 0.139 0.000 1.153 135 P CA 0.921 64.132 63.100 0.184 0.000 0.798 135 P CB 0.257 32.059 31.700 0.169 0.000 0.796 136 T N -2.459 112.209 114.554 0.191 0.000 2.904 136 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 136 T C 2.077 176.704 174.700 -0.123 0.000 1.059 136 T CA 1.034 63.173 62.100 0.066 0.000 1.137 136 T CB -0.857 68.125 68.868 0.190 0.000 0.879 136 T HN 0.015 nan 8.240 nan 0.000 0.467 137 Q N 1.507 121.073 119.800 -0.391 0.000 2.167 137 Q HA -0.038 4.302 4.340 -0.000 0.000 0.202 137 Q C 2.206 178.168 176.000 -0.064 0.000 0.970 137 Q CA 1.823 57.434 55.803 -0.320 0.000 0.855 137 Q CB -0.974 27.466 28.738 -0.496 0.000 0.911 137 Q HN 0.599 nan 8.270 nan 0.000 0.438 138 T N 0.249 114.792 114.554 -0.019 0.000 2.951 138 T HA -0.022 4.328 4.350 -0.000 0.000 0.268 138 T C 1.549 176.289 174.700 0.068 0.000 1.073 138 T CA 0.922 63.044 62.100 0.037 0.000 1.134 138 T CB -0.052 68.854 68.868 0.062 0.000 0.884 138 T HN 0.204 nan 8.240 nan 0.000 0.479 139 L N 0.708 121.968 121.223 0.062 0.000 2.131 139 L HA 0.088 4.427 4.340 -0.000 0.000 0.206 139 L C 2.228 179.167 176.870 0.116 0.000 1.087 139 L CA 0.701 55.592 54.840 0.086 0.000 0.767 139 L CB -0.444 41.647 42.059 0.054 0.000 0.917 139 L HN 0.300 nan 8.230 nan 0.000 0.441 140 L N -3.842 117.434 121.223 0.087 0.000 2.418 140 L HA 0.077 4.417 4.340 -0.000 0.000 0.218 140 L C 1.606 178.610 176.870 0.222 0.000 1.125 140 L CA 1.231 56.165 54.840 0.156 0.000 0.835 140 L CB -0.615 41.491 42.059 0.077 0.000 0.953 140 L HN -0.022 nan 8.230 nan 0.000 0.454 141 D N 0.783 121.286 120.400 0.171 0.000 2.123 141 D HA -0.037 4.603 4.640 -0.000 0.000 0.200 141 D C 2.283 178.670 176.300 0.145 0.000 0.976 141 D CA 1.468 55.576 54.000 0.181 0.000 0.831 141 D CB -0.114 40.754 40.800 0.112 0.000 0.974 141 D HN 0.398 nan 8.370 nan 0.000 0.469 142 L N -0.367 120.934 121.223 0.130 0.000 2.141 142 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 142 L C 2.178 179.125 176.870 0.129 0.000 1.094 142 L CA 0.472 55.367 54.840 0.091 0.000 0.763 142 L CB -0.256 41.873 42.059 0.117 0.000 0.908 142 L HN -0.044 nan 8.230 nan 0.000 0.437 143 F N 0.545 120.532 119.950 0.063 0.000 2.259 143 F HA -0.149 4.378 4.527 -0.001 0.000 0.298 143 F C 2.328 178.188 175.800 0.100 0.000 1.088 143 F CA 1.521 59.570 58.000 0.081 0.000 1.358 143 F CB -0.244 38.823 39.000 0.113 0.000 1.040 143 F HN -0.063 nan 8.300 nan 0.000 0.505 144 T N 0.578 115.218 114.554 0.143 0.000 2.896 144 T HA -0.023 4.327 4.350 -0.000 0.000 0.263 144 T C 2.112 176.803 174.700 -0.014 0.000 1.050 144 T CA 1.442 63.612 62.100 0.117 0.000 1.140 144 T CB -0.257 68.785 68.868 0.289 0.000 0.877 144 T HN 0.221 nan 8.240 nan 0.000 0.457 145 I N 1.026 121.585 120.570 -0.018 0.000 2.546 145 I HA -0.096 4.074 4.170 -0.000 0.000 0.255 145 I C 2.749 178.770 176.117 -0.159 0.000 1.163 145 I CA 1.020 62.269 61.300 -0.085 0.000 1.457 145 I CB -0.250 37.708 38.000 -0.070 0.000 1.092 145 I HN 0.240 nan 8.210 nan 0.000 0.434 146 Q N 1.227 120.920 119.800 -0.178 0.000 2.163 146 Q HA -0.195 4.144 4.340 -0.000 0.000 0.198 146 Q C 1.928 177.785 176.000 -0.237 0.000 0.954 146 Q CA 1.386 57.066 55.803 -0.204 0.000 0.851 146 Q CB 0.248 28.883 28.738 -0.171 0.000 0.928 146 Q HN 0.659 nan 8.270 nan 0.000 0.459 147 E N -0.584 119.427 120.200 -0.315 0.000 2.371 147 E HA -0.073 4.276 4.350 -0.000 0.000 0.194 147 E C 1.460 177.916 176.600 -0.239 0.000 1.012 147 E CA 1.481 57.697 56.400 -0.306 0.000 0.860 147 E CB 0.042 29.489 29.700 -0.422 0.000 0.811 147 E HN 0.342 nan 8.360 nan 0.000 0.502 148 T N -2.514 111.869 114.554 -0.285 0.000 3.071 148 T HA 0.033 4.383 4.350 -0.000 0.000 0.239 148 T C 1.795 176.323 174.700 -0.287 0.000 0.997 148 T CA -0.073 61.796 62.100 -0.385 0.000 1.134 148 T CB -0.086 68.388 68.868 -0.656 0.000 0.928 148 T HN -0.073 nan 8.240 nan 0.000 0.453 149 Q N 1.325 120.985 119.800 -0.234 0.000 2.297 149 Q HA 0.258 4.598 4.340 -0.000 0.000 0.204 149 Q C 2.036 177.949 176.000 -0.145 0.000 0.962 149 Q CA 1.264 56.962 55.803 -0.174 0.000 0.879 149 Q CB -0.460 28.188 28.738 -0.150 0.000 0.947 149 Q HN 0.863 nan 8.270 nan 0.000 0.462 150 G N 1.268 109.978 108.800 -0.150 0.000 2.213 150 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.226 150 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.226 150 G C 0.293 175.129 174.900 -0.107 0.000 0.992 150 G CA 0.270 45.299 45.100 -0.119 0.000 0.632 150 G HN 0.445 nan 8.290 nan 0.000 0.511 151 R N -1.858 118.564 120.500 -0.130 0.000 2.826 151 R HA 0.714 5.054 4.340 -0.000 0.000 0.269 151 R C -0.320 175.847 176.300 -0.222 0.000 1.031 151 R CA -0.827 55.191 56.100 -0.136 0.000 0.900 151 R CB 0.105 30.349 30.300 -0.093 0.000 1.318 151 R HN 0.246 nan 8.270 nan 0.000 0.447 152 L N 0.242 121.270 121.223 -0.326 0.000 2.858 152 L HA 0.268 4.608 4.340 -0.000 0.000 0.251 152 L C -0.331 176.294 176.870 -0.409 0.000 1.149 152 L CA -0.051 54.440 54.840 -0.582 0.000 0.955 152 L CB 0.329 41.546 42.059 -1.402 0.000 1.289 152 L HN 0.613 nan 8.230 nan 0.000 0.542 153 D N -1.422 118.877 120.400 -0.167 0.000 2.198 153 D HA 0.166 4.806 4.640 -0.000 0.000 0.247 153 D C -0.320 175.932 176.300 -0.079 0.000 1.010 153 D CA -0.748 53.231 54.000 -0.035 0.000 0.880 153 D CB 1.395 42.238 40.800 0.072 0.000 1.209 153 D HN -0.056 nan 8.370 nan 0.000 0.451 154 N N -0.315 118.330 118.700 -0.091 0.000 2.727 154 N HA -0.157 4.583 4.740 -0.000 0.000 0.251 154 N C -1.400 174.010 175.510 -0.167 0.000 1.040 154 N CA 0.428 53.402 53.050 -0.127 0.000 0.712 154 N CB -0.952 37.496 38.487 -0.066 0.000 0.912 154 N HN 0.443 nan 8.380 nan 0.000 0.545 155 L N 0.089 121.162 121.223 -0.250 0.000 2.370 155 L HA 0.403 4.743 4.340 -0.000 0.000 0.266 155 L C 0.156 176.810 176.870 -0.359 0.000 1.002 155 L CA -0.887 53.820 54.840 -0.222 0.000 0.818 155 L CB 1.705 43.652 42.059 -0.187 0.000 1.325 155 L HN 0.242 nan 8.230 nan 0.000 0.418 156 H N 2.711 121.702 119.070 -0.132 0.000 2.726 156 H HA 0.226 4.782 4.556 -0.001 0.000 0.244 156 H C -0.814 174.497 175.328 -0.028 0.000 1.669 156 H CA -0.238 55.774 56.048 -0.060 0.000 1.293 156 H CB 0.707 30.531 29.762 0.104 0.000 1.640 156 H HN 0.132 nan 8.280 nan 0.000 0.553 157 V N 2.573 122.397 119.914 -0.150 0.000 2.368 157 V HA 0.322 4.442 4.120 -0.000 0.000 0.266 157 V C 0.794 176.924 176.094 0.061 0.000 1.045 157 V CA -0.634 61.624 62.300 -0.069 0.000 0.899 157 V CB 0.726 32.442 31.823 -0.179 0.000 1.006 157 V HN 0.657 nan 8.190 nan 0.000 0.470 158 A N 6.122 129.054 122.820 0.187 0.000 2.264 158 A HA 0.954 5.274 4.320 -0.000 0.000 0.304 158 A C -0.383 177.353 177.584 0.254 0.000 1.100 158 A CA -0.652 51.522 52.037 0.227 0.000 0.839 158 A CB 1.053 20.142 19.000 0.148 0.000 1.121 158 A HN 0.790 nan 8.150 nan 0.000 0.496 159 M N 1.391 121.172 119.600 0.302 0.000 2.224 159 M HA 0.394 4.873 4.480 -0.000 0.000 0.281 159 M C -1.505 174.978 176.300 0.305 0.000 1.025 159 M CA -0.165 55.348 55.300 0.356 0.000 0.954 159 M CB 2.313 35.181 32.600 0.447 0.000 1.639 159 M HN 0.405 nan 8.290 nan 0.000 0.461 160 V N 2.353 122.403 119.914 0.227 0.000 2.715 160 V HA 0.999 5.119 4.120 -0.000 0.000 0.310 160 V C 0.559 176.711 176.094 0.097 0.000 1.054 160 V CA 0.191 62.603 62.300 0.185 0.000 0.928 160 V CB 1.253 33.190 31.823 0.189 0.000 1.007 160 V HN 1.109 nan 8.190 nan 0.000 0.437 161 G N 3.442 112.254 108.800 0.020 0.000 2.578 161 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.232 161 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.232 161 G C -0.401 174.467 174.900 -0.052 0.000 1.176 161 G CA 0.139 45.206 45.100 -0.055 0.000 0.968 161 G HN 0.771 nan 8.290 nan 0.000 0.583 162 D N 1.846 122.245 120.400 -0.001 0.000 2.342 162 D HA 0.471 5.110 4.640 -0.000 0.000 0.260 162 D C 1.638 177.929 176.300 -0.015 0.000 1.278 162 D CA 0.103 54.119 54.000 0.026 0.000 0.910 162 D CB 0.286 41.133 40.800 0.079 0.000 1.079 162 D HN 0.402 nan 8.370 nan 0.000 0.496 163 L N 3.162 124.358 121.223 -0.045 0.000 2.500 163 L HA 0.142 4.482 4.340 -0.000 0.000 0.219 163 L C 2.260 179.073 176.870 -0.094 0.000 1.057 163 L CA -0.128 54.639 54.840 -0.121 0.000 0.854 163 L CB -0.018 41.963 42.059 -0.130 0.000 1.078 163 L HN 0.277 nan 8.230 nan 0.000 0.480 164 K N 0.419 120.778 120.400 -0.069 0.000 2.025 164 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 164 K C 1.828 178.345 176.600 -0.138 0.000 1.049 164 K CA 1.751 57.947 56.287 -0.152 0.000 0.933 164 K CB 0.054 32.326 32.500 -0.379 0.000 0.714 164 K HN 0.173 nan 8.250 nan 0.000 0.438 165 Y N -0.471 119.898 120.300 0.114 0.000 2.507 165 Y HA 0.246 4.797 4.550 0.002 0.000 0.263 165 Y C 1.121 177.056 175.900 0.059 0.000 1.093 165 Y CA -0.024 58.154 58.100 0.130 0.000 1.285 165 Y CB 0.126 38.626 38.460 0.066 0.000 1.115 165 Y HN -0.007 nan 8.280 nan 0.000 0.533 166 G N 2.356 111.173 108.800 0.029 0.000 2.363 166 G HA2 0.031 3.991 3.960 -0.000 0.000 0.285 166 G HA3 0.031 3.991 3.960 -0.000 0.000 0.285 166 G C 1.139 175.824 174.900 -0.359 0.000 1.084 166 G CA -0.267 44.772 45.100 -0.101 0.000 1.216 166 G HN 0.491 nan 8.290 nan 0.000 0.429 167 R N 1.289 121.766 120.500 -0.039 0.000 2.090 167 R HA -0.114 4.225 4.340 -0.000 0.000 0.228 167 R C 2.121 178.455 176.300 0.057 0.000 1.110 167 R CA 1.765 57.932 56.100 0.111 0.000 0.973 167 R CB -0.969 29.459 30.300 0.213 0.000 0.869 167 R HN 0.464 nan 8.270 nan 0.000 0.440 168 T N -0.704 113.893 114.554 0.072 0.000 2.929 168 T HA -0.088 4.262 4.350 -0.000 0.000 0.271 168 T C 1.955 176.666 174.700 0.018 0.000 1.085 168 T CA 1.050 63.217 62.100 0.111 0.000 1.125 168 T CB -0.164 68.832 68.868 0.213 0.000 0.874 168 T HN 0.246 nan 8.240 nan 0.000 0.494 169 V N -0.131 119.750 119.914 -0.055 0.000 2.992 169 V HA 0.099 4.218 4.120 -0.000 0.000 0.250 169 V C 2.132 178.159 176.094 -0.112 0.000 1.090 169 V CA 0.735 62.963 62.300 -0.120 0.000 1.101 169 V CB -0.723 31.081 31.823 -0.032 0.000 0.743 169 V HN 0.573 nan 8.190 nan 0.000 0.468 170 H N 0.899 119.946 119.070 -0.039 0.000 2.267 170 H HA -0.112 4.443 4.556 -0.001 0.000 0.297 170 H C 2.459 177.749 175.328 -0.064 0.000 1.080 170 H CA 2.136 58.134 56.048 -0.082 0.000 1.278 170 H CB -0.127 29.640 29.762 0.007 0.000 1.365 170 H HN 0.471 nan 8.280 nan 0.000 0.489 171 S N 0.266 116.045 115.700 0.133 0.000 2.562 171 S HA -0.035 4.434 4.470 -0.000 0.000 0.221 171 S C 1.818 176.446 174.600 0.046 0.000 0.975 171 S CA 0.078 58.330 58.200 0.086 0.000 0.918 171 S CB 0.033 63.297 63.200 0.107 0.000 0.772 171 S HN 0.166 nan 8.310 nan 0.000 0.531 172 L N 1.884 123.103 121.223 -0.006 0.000 2.217 172 L HA 0.018 4.358 4.340 -0.000 0.000 0.211 172 L C 1.968 178.864 176.870 0.043 0.000 1.107 172 L CA 1.740 56.553 54.840 -0.045 0.000 0.783 172 L CB -1.056 40.848 42.059 -0.259 0.000 0.919 172 L HN 0.149 nan 8.230 nan 0.000 0.442 173 T N -1.141 113.423 114.554 0.017 0.000 2.942 173 T HA -0.090 4.260 4.350 -0.000 0.000 0.265 173 T C 1.750 176.416 174.700 -0.055 0.000 1.062 173 T CA 1.111 63.185 62.100 -0.043 0.000 1.139 173 T CB -0.028 68.716 68.868 -0.207 0.000 0.883 173 T HN 0.446 nan 8.240 nan 0.000 0.468 174 Q N 0.487 120.277 119.800 -0.017 0.000 2.245 174 Q HA 0.161 4.500 4.340 -0.000 0.000 0.201 174 Q C 2.631 178.678 176.000 0.079 0.000 0.955 174 Q CA 0.980 56.789 55.803 0.010 0.000 0.870 174 Q CB -0.145 28.604 28.738 0.019 0.000 0.945 174 Q HN 0.530 nan 8.270 nan 0.000 0.461 175 A N 0.880 123.773 122.820 0.120 0.000 1.898 175 A HA -0.060 4.260 4.320 -0.000 0.000 0.214 175 A C 1.979 179.762 177.584 0.331 0.000 1.183 175 A CA 0.726 52.876 52.037 0.189 0.000 0.622 175 A CB -0.440 18.667 19.000 0.178 0.000 0.824 175 A HN 0.248 nan 8.150 nan 0.000 0.444 176 L N -0.628 120.790 121.223 0.325 0.000 2.376 176 L HA -0.080 4.259 4.340 -0.000 0.000 0.219 176 L C 2.836 179.975 176.870 0.449 0.000 1.133 176 L CA 0.621 55.717 54.840 0.427 0.000 0.816 176 L CB -0.307 41.996 42.059 0.407 0.000 0.933 176 L HN 0.436 nan 8.230 nan 0.000 0.449 177 A N 0.149 123.148 122.820 0.297 0.000 1.968 177 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 177 A C 2.270 179.937 177.584 0.138 0.000 1.169 177 A CA 1.127 53.281 52.037 0.196 0.000 0.638 177 A CB -0.174 18.860 19.000 0.056 0.000 0.812 177 A HN 0.295 nan 8.150 nan 0.000 0.446 178 K N -1.202 119.255 120.400 0.094 0.000 2.211 178 K HA 0.003 4.322 4.320 -0.000 0.000 0.203 178 K C -0.418 176.084 176.600 -0.164 0.000 1.050 178 K CA 0.453 56.700 56.287 -0.066 0.000 0.945 178 K CB -0.159 32.243 32.500 -0.163 0.000 0.732 178 K HN 0.476 nan 8.250 nan 0.000 0.451 179 F N 1.468 121.454 119.950 0.061 0.000 2.382 179 F HA 0.113 4.639 4.527 -0.001 0.000 0.331 179 F C 0.536 176.363 175.800 0.046 0.000 1.121 179 F CA -0.806 57.220 58.000 0.044 0.000 1.183 179 F CB 0.622 39.643 39.000 0.034 0.000 1.207 179 F HN -0.132 nan 8.300 nan 0.000 0.555 180 D N -0.578 119.946 120.400 0.206 0.000 2.326 180 D HA 0.494 5.133 4.640 -0.000 0.000 0.251 180 D C 0.829 177.172 176.300 0.072 0.000 1.023 180 D CA 0.407 54.475 54.000 0.114 0.000 0.966 180 D CB 1.449 42.291 40.800 0.070 0.000 1.156 180 D HN 0.699 nan 8.370 nan 0.000 0.494 181 G N 0.632 109.451 108.800 0.033 0.000 2.184 181 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.264 181 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.264 181 G C -0.049 174.783 174.900 -0.114 0.000 0.975 181 G CA -0.155 44.927 45.100 -0.030 0.000 0.642 181 G HN 0.538 nan 8.290 nan 0.000 0.536 182 N N 0.562 119.204 118.700 -0.096 0.000 2.406 182 N HA 0.459 5.199 4.740 -0.000 0.000 0.265 182 N C 0.452 175.695 175.510 -0.445 0.000 1.203 182 N CA -0.314 52.546 53.050 -0.316 0.000 0.945 182 N CB 0.573 38.887 38.487 -0.289 0.000 1.165 182 N HN 0.437 nan 8.380 nan 0.000 0.485 183 R N 2.430 122.571 120.500 -0.599 0.000 2.543 183 R HA 0.321 4.661 4.340 -0.000 0.000 0.277 183 R C -1.381 174.416 176.300 -0.838 0.000 1.074 183 R CA 0.204 55.951 56.100 -0.588 0.000 1.076 183 R CB 0.220 30.098 30.300 -0.703 0.000 0.993 183 R HN 0.353 nan 8.270 nan 0.000 0.459 184 F N 4.040 123.662 119.950 -0.546 0.000 2.539 184 F HA 0.391 4.918 4.527 -0.001 0.000 0.318 184 F C -0.974 174.249 175.800 -0.963 0.000 1.135 184 F CA -0.461 57.148 58.000 -0.653 0.000 0.915 184 F CB 1.412 40.108 39.000 -0.507 0.000 1.176 184 F HN 0.414 nan 8.300 nan 0.000 0.440 185 Y N 2.398 122.474 120.300 -0.374 0.000 2.446 185 Y HA 0.629 5.179 4.550 -0.001 0.000 0.338 185 Y C -0.827 174.828 175.900 -0.407 0.000 1.055 185 Y CA -1.121 56.770 58.100 -0.348 0.000 1.101 185 Y CB 1.392 39.679 38.460 -0.288 0.000 1.221 185 Y HN 0.331 nan 8.280 nan 0.000 0.460 186 F N 2.815 122.985 119.950 0.366 0.000 2.686 186 F HA 0.406 4.933 4.527 -0.000 0.000 0.365 186 F C -0.848 175.118 175.800 0.277 0.000 1.196 186 F CA -1.315 56.841 58.000 0.261 0.000 1.198 186 F CB 0.247 39.353 39.000 0.178 0.000 1.454 186 F HN 0.304 nan 8.300 nan 0.000 0.539 187 I N 2.958 123.778 120.570 0.418 0.000 2.372 187 I HA 0.461 4.631 4.170 -0.000 0.000 0.298 187 I C 0.391 176.751 176.117 0.404 0.000 1.137 187 I CA 0.347 61.904 61.300 0.428 0.000 1.314 187 I CB -0.139 38.075 38.000 0.356 0.000 1.444 187 I HN 0.525 nan 8.210 nan 0.000 0.541 188 A N 8.176 131.208 122.820 0.353 0.000 2.572 188 A HA 0.883 5.202 4.320 -0.000 0.000 0.295 188 A C -2.770 174.789 177.584 -0.040 0.000 1.072 188 A CA -1.393 50.623 52.037 -0.034 0.000 0.691 188 A CB 1.422 20.415 19.000 -0.012 0.000 1.291 188 A HN 0.339 nan 8.150 nan 0.000 0.404 189 P HA 0.123 nan 4.420 nan 0.000 0.273 189 P C -0.801 176.524 177.300 0.042 0.000 1.250 189 P CA -0.078 62.985 63.100 -0.062 0.000 0.793 189 P CB 0.562 32.127 31.700 -0.225 0.000 1.011 190 D N 0.382 120.842 120.400 0.101 0.000 2.545 190 D HA 0.328 4.968 4.640 -0.000 0.000 0.227 190 D C 0.611 176.945 176.300 0.057 0.000 1.150 190 D CA 0.343 54.392 54.000 0.082 0.000 1.046 190 D CB -0.397 40.458 40.800 0.092 0.000 1.098 190 D HN 0.408 nan 8.370 nan 0.000 0.502 191 A N 2.056 124.899 122.820 0.039 0.000 3.381 191 A HA -0.018 4.302 4.320 -0.000 0.000 0.198 191 A C 0.752 178.361 177.584 0.041 0.000 1.370 191 A CA -0.287 51.778 52.037 0.046 0.000 1.349 191 A CB -0.384 18.651 19.000 0.057 0.000 1.095 191 A HN 0.288 nan 8.150 nan 0.000 0.475 192 L N 2.025 123.258 121.223 0.016 0.000 2.888 192 L HA 0.578 4.917 4.340 -0.000 0.000 0.237 192 L C 0.804 177.651 176.870 -0.038 0.000 1.288 192 L CA 0.243 55.090 54.840 0.012 0.000 1.110 192 L CB 0.027 42.087 42.059 0.002 0.000 1.441 192 L HN 0.508 nan 8.230 nan 0.000 0.474 193 A N 0.337 123.133 122.820 -0.040 0.000 2.332 193 A HA 0.443 4.763 4.320 -0.000 0.000 0.258 193 A C 0.085 177.590 177.584 -0.131 0.000 1.087 193 A CA -0.533 51.471 52.037 -0.055 0.000 0.802 193 A CB 0.439 19.427 19.000 -0.020 0.000 1.042 193 A HN 0.294 nan 8.150 nan 0.000 0.489 194 M N 1.836 121.305 119.600 -0.219 0.000 2.248 194 M HA 0.275 4.755 4.480 -0.000 0.000 0.345 194 M C -2.134 173.964 176.300 -0.337 0.000 1.243 194 M CA -1.328 53.750 55.300 -0.370 0.000 1.090 194 M CB -0.132 32.016 32.600 -0.754 0.000 1.683 194 M HN 0.375 nan 8.290 nan 0.000 0.450 195 P HA 0.077 nan 4.420 nan 0.000 0.271 195 P C -0.513 176.595 177.300 -0.319 0.000 1.244 195 P CA -0.172 62.778 63.100 -0.250 0.000 0.793 195 P CB 0.461 32.069 31.700 -0.153 0.000 0.984 196 Q N 0.145 119.845 119.800 -0.165 0.000 2.311 196 Q HA -0.134 4.206 4.340 -0.000 0.000 0.203 196 Q C 1.691 177.608 176.000 -0.138 0.000 0.954 196 Q CA 1.321 57.035 55.803 -0.148 0.000 0.885 196 Q CB -0.728 27.977 28.738 -0.054 0.000 0.963 196 Q HN 0.622 nan 8.270 nan 0.000 0.471 197 Y N -2.415 117.770 120.300 -0.191 0.000 2.395 197 Y HA 0.034 4.583 4.550 -0.001 0.000 0.293 197 Y C 1.376 177.155 175.900 -0.202 0.000 1.123 197 Y CA 0.474 58.470 58.100 -0.173 0.000 1.227 197 Y CB -0.136 38.223 38.460 -0.169 0.000 1.012 197 Y HN 0.008 nan 8.280 nan 0.000 0.552 198 I N 0.894 120.867 120.570 -0.995 0.000 2.406 198 I HA -0.159 4.011 4.170 -0.000 0.000 0.249 198 I C 2.199 177.965 176.117 -0.585 0.000 1.122 198 I CA 1.055 61.863 61.300 -0.821 0.000 1.431 198 I CB -0.905 36.547 38.000 -0.915 0.000 1.087 198 I HN 0.391 nan 8.210 nan 0.000 0.424 199 L N 0.239 121.092 121.223 -0.617 0.000 2.156 199 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 199 L C 1.866 178.572 176.870 -0.273 0.000 1.095 199 L CA 1.040 55.470 54.840 -0.684 0.000 0.770 199 L CB -0.519 41.045 42.059 -0.824 0.000 0.914 199 L HN 0.139 nan 8.230 nan 0.000 0.439 200 D N -0.556 119.744 120.400 -0.166 0.000 2.234 200 D HA -0.142 4.498 4.640 -0.000 0.000 0.205 200 D C 2.016 178.303 176.300 -0.023 0.000 0.962 200 D CA 0.737 54.718 54.000 -0.031 0.000 0.855 200 D CB 0.077 40.868 40.800 -0.014 0.000 0.951 200 D HN 0.126 nan 8.370 nan 0.000 0.500 201 M N -0.195 119.356 119.600 -0.082 0.000 2.175 201 M HA -0.005 4.474 4.480 -0.000 0.000 0.264 201 M C 1.432 177.713 176.300 -0.033 0.000 1.063 201 M CA 1.361 56.626 55.300 -0.058 0.000 1.119 201 M CB -0.077 32.465 32.600 -0.096 0.000 1.377 201 M HN -0.038 nan 8.290 nan 0.000 0.415 202 L N -0.666 120.524 121.223 -0.055 0.000 2.156 202 L HA -0.132 4.207 4.340 -0.000 0.000 0.208 202 L C 1.756 178.735 176.870 0.182 0.000 1.095 202 L CA 0.726 55.595 54.840 0.047 0.000 0.770 202 L CB -0.817 41.255 42.059 0.021 0.000 0.914 202 L HN 0.253 nan 8.230 nan 0.000 0.439 203 D N -0.254 120.268 120.400 0.202 0.000 2.224 203 D HA -0.175 4.465 4.640 -0.000 0.000 0.205 203 D C 2.000 178.362 176.300 0.103 0.000 0.965 203 D CA 0.784 54.900 54.000 0.192 0.000 0.852 203 D CB 0.170 41.094 40.800 0.207 0.000 0.947 203 D HN 0.365 nan 8.370 nan 0.000 0.494 204 E N 1.013 121.256 120.200 0.072 0.000 2.152 204 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 204 E C 1.288 177.914 176.600 0.044 0.000 0.983 204 E CA 0.664 57.092 56.400 0.047 0.000 0.818 204 E CB 0.230 29.948 29.700 0.030 0.000 0.758 204 E HN 0.078 nan 8.360 nan 0.000 0.467 205 K N -0.945 119.486 120.400 0.052 0.000 2.374 205 K HA 0.087 4.407 4.320 -0.000 0.000 0.196 205 K C 0.541 177.177 176.600 0.060 0.000 1.023 205 K CA 0.483 56.800 56.287 0.049 0.000 1.103 205 K CB 0.583 33.113 32.500 0.049 0.000 0.848 205 K HN 0.252 nan 8.250 nan 0.000 0.528 206 G N 1.856 110.697 108.800 0.068 0.000 2.176 206 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.252 206 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.252 206 G C -0.047 174.901 174.900 0.080 0.000 1.024 206 G CA -0.039 45.098 45.100 0.062 0.000 0.755 206 G HN 0.249 nan 8.290 nan 0.000 0.507 207 I N 0.977 121.623 120.570 0.126 0.000 2.342 207 I HA 0.558 4.728 4.170 -0.000 0.000 0.291 207 I C 0.944 177.187 176.117 0.210 0.000 1.010 207 I CA -0.456 60.949 61.300 0.176 0.000 1.308 207 I CB 1.619 39.757 38.000 0.230 0.000 1.400 207 I HN 0.279 nan 8.210 nan 0.000 0.488 208 A N 8.593 131.496 122.820 0.138 0.000 2.363 208 A HA 0.536 4.856 4.320 -0.000 0.000 0.270 208 A C -0.631 177.053 177.584 0.165 0.000 1.121 208 A CA -0.307 51.760 52.037 0.050 0.000 0.800 208 A CB 0.331 19.310 19.000 -0.035 0.000 1.052 208 A HN 0.879 nan 8.150 nan 0.000 0.493 209 W N 0.692 122.010 121.300 0.030 0.000 3.047 209 W HA 0.738 5.398 4.660 0.000 0.000 0.341 209 W C -0.976 175.575 176.519 0.053 0.000 1.225 209 W CA -0.424 56.927 57.345 0.010 0.000 1.150 209 W CB 0.997 30.548 29.460 0.151 0.000 1.470 209 W HN 1.232 nan 8.180 nan 0.000 0.578 210 S N 0.479 116.448 115.700 0.447 0.000 2.560 210 S HA 0.533 5.003 4.470 -0.000 0.000 0.283 210 S C -1.413 173.576 174.600 0.649 0.000 1.141 210 S CA -0.951 57.491 58.200 0.404 0.000 0.902 210 S CB 1.318 64.663 63.200 0.241 0.000 1.104 210 S HN 0.536 nan 8.310 nan 0.000 0.454 211 L N 3.141 124.721 121.223 0.595 0.000 2.331 211 L HA 0.545 4.884 4.340 -0.000 0.000 0.278 211 L C -0.099 177.005 176.870 0.391 0.000 1.106 211 L CA -0.229 54.928 54.840 0.529 0.000 0.824 211 L CB 0.292 42.601 42.059 0.416 0.000 1.142 211 L HN 0.739 nan 8.230 nan 0.000 0.443 212 H N 0.087 119.328 119.070 0.285 0.000 2.771 212 H HA 0.290 4.845 4.556 -0.001 0.000 0.367 212 H C 0.409 175.858 175.328 0.201 0.000 1.172 212 H CA -0.416 55.756 56.048 0.207 0.000 1.186 212 H CB 2.204 32.075 29.762 0.182 0.000 1.790 212 H HN 0.484 nan 8.280 nan 0.000 0.556 213 S N 0.013 115.836 115.700 0.204 0.000 2.421 213 S HA 0.111 4.580 4.470 -0.000 0.000 0.224 213 S C 0.038 174.616 174.600 -0.037 0.000 1.035 213 S CA 0.825 59.092 58.200 0.111 0.000 0.953 213 S CB 0.115 63.328 63.200 0.022 0.000 0.810 213 S HN 0.691 nan 8.310 nan 0.000 0.497 214 S N -0.390 115.298 115.700 -0.021 0.000 2.688 214 S HA 0.491 4.960 4.470 -0.000 0.000 0.275 214 S C 0.611 175.198 174.600 -0.021 0.000 1.175 214 S CA -0.772 57.336 58.200 -0.154 0.000 0.818 214 S CB 0.293 63.351 63.200 -0.237 0.000 1.157 214 S HN 0.060 nan 8.310 nan 0.000 0.482 215 I N 1.398 121.943 120.570 -0.042 0.000 2.252 215 I HA -0.110 4.059 4.170 -0.000 0.000 0.245 215 I C 2.332 178.416 176.117 -0.055 0.000 1.102 215 I CA 1.813 63.099 61.300 -0.022 0.000 1.385 215 I CB -1.732 36.264 38.000 -0.006 0.000 1.064 215 I HN 0.879 nan 8.210 nan 0.000 0.414 216 E N 1.142 121.317 120.200 -0.043 0.000 2.338 216 E HA -0.192 4.158 4.350 -0.000 0.000 0.197 216 E C 1.819 178.392 176.600 -0.045 0.000 1.007 216 E CA 0.830 57.209 56.400 -0.036 0.000 0.849 216 E CB -0.632 29.072 29.700 0.007 0.000 0.774 216 E HN 0.505 nan 8.360 nan 0.000 0.506 217 E N 0.193 120.384 120.200 -0.015 0.000 2.216 217 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 217 E C 1.493 178.091 176.600 -0.002 0.000 0.988 217 E CA 1.103 57.529 56.400 0.043 0.000 0.834 217 E CB 0.349 30.140 29.700 0.151 0.000 0.772 217 E HN 0.310 nan 8.360 nan 0.000 0.479 218 V N -1.281 118.527 119.914 -0.176 0.000 3.605 218 V HA 0.088 4.208 4.120 -0.000 0.000 0.284 218 V C 1.618 177.460 176.094 -0.420 0.000 1.386 218 V CA 0.176 62.180 62.300 -0.493 0.000 1.053 218 V CB 0.379 31.593 31.823 -1.015 0.000 0.857 218 V HN 0.122 nan 8.190 nan 0.000 0.436 219 M N 1.648 121.090 119.600 -0.264 0.000 2.267 219 M HA 0.094 4.573 4.480 -0.000 0.000 0.263 219 M C 2.093 178.247 176.300 -0.243 0.000 1.063 219 M CA 2.164 57.323 55.300 -0.234 0.000 1.090 219 M CB -0.630 31.856 32.600 -0.190 0.000 1.392 219 M HN 0.525 nan 8.290 nan 0.000 0.422 220 A N 0.143 122.822 122.820 -0.235 0.000 1.908 220 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 220 A C 0.942 178.399 177.584 -0.211 0.000 1.181 220 A CA 1.776 53.688 52.037 -0.208 0.000 0.627 220 A CB -0.624 18.277 19.000 -0.166 0.000 0.818 220 A HN 0.595 nan 8.150 nan 0.000 0.445 221 E N 0.156 120.198 120.200 -0.263 0.000 2.331 221 E HA 0.491 4.841 4.350 -0.000 0.000 0.243 221 E C -1.335 175.082 176.600 -0.306 0.000 0.925 221 E CA -0.633 55.578 56.400 -0.316 0.000 0.760 221 E CB 0.616 30.071 29.700 -0.408 0.000 1.254 221 E HN 0.337 nan 8.360 nan 0.000 0.419 222 V N 0.053 119.855 119.914 -0.186 0.000 2.817 222 V HA 0.305 4.425 4.120 -0.000 0.000 0.303 222 V C -0.462 175.622 176.094 -0.016 0.000 1.151 222 V CA -0.837 61.425 62.300 -0.064 0.000 0.929 222 V CB 1.737 33.495 31.823 -0.107 0.000 1.030 222 V HN 0.375 nan 8.190 nan 0.000 0.427 223 D N 2.470 122.896 120.400 0.044 0.000 2.338 223 D HA 0.333 4.972 4.640 -0.000 0.000 0.208 223 D C 0.236 176.537 176.300 0.003 0.000 0.997 223 D CA 0.773 54.779 54.000 0.010 0.000 0.880 223 D CB 0.551 41.356 40.800 0.008 0.000 0.980 223 D HN 0.428 nan 8.370 nan 0.000 0.509 224 I N 0.847 121.435 120.570 0.031 0.000 2.769 224 I HA 0.336 4.506 4.170 -0.000 0.000 0.298 224 I C -1.293 174.883 176.117 0.097 0.000 1.128 224 I CA -0.814 60.522 61.300 0.060 0.000 1.031 224 I CB 2.489 40.524 38.000 0.057 0.000 1.235 224 I HN -0.175 nan 8.210 nan 0.000 0.423 225 L N 6.063 127.366 121.223 0.133 0.000 2.480 225 L HA 0.383 4.723 4.340 -0.000 0.000 0.253 225 L C -1.109 175.881 176.870 0.200 0.000 1.324 225 L CA -0.370 54.557 54.840 0.145 0.000 0.916 225 L CB 0.492 42.606 42.059 0.091 0.000 1.160 225 L HN 0.401 nan 8.230 nan 0.000 0.503 226 Y N 4.226 124.588 120.300 0.103 0.000 2.632 226 Y HA 0.385 4.935 4.550 -0.001 0.000 0.329 226 Y C -0.078 175.856 175.900 0.055 0.000 1.174 226 Y CA 0.623 58.776 58.100 0.089 0.000 1.469 226 Y CB 0.457 38.970 38.460 0.088 0.000 1.242 226 Y HN 0.396 nan 8.280 nan 0.000 0.540 227 M N 5.567 124.955 119.600 -0.353 0.000 2.393 227 M HA 0.298 4.778 4.480 -0.000 0.000 0.316 227 M C -0.069 175.741 176.300 -0.817 0.000 1.087 227 M CA -0.619 54.504 55.300 -0.295 0.000 0.937 227 M CB 1.828 34.425 32.600 -0.004 0.000 1.668 227 M HN 0.706 nan 8.290 nan 0.000 0.438 228 T N -1.461 112.839 114.554 -0.424 0.000 2.922 228 T HA 0.537 4.887 4.350 -0.000 0.000 0.281 228 T C 1.032 175.646 174.700 -0.143 0.000 1.005 228 T CA -0.790 61.095 62.100 -0.359 0.000 0.982 228 T CB 2.294 71.117 68.868 -0.074 0.000 1.158 228 T HN 0.746 nan 8.240 nan 0.000 0.566 229 R N -0.182 120.317 120.500 -0.002 0.000 2.061 229 R HA 0.012 4.352 4.340 -0.000 0.000 0.230 229 R C 0.004 176.381 176.300 0.130 0.000 1.140 229 R CA 1.450 57.632 56.100 0.137 0.000 0.940 229 R CB -0.892 29.469 30.300 0.102 0.000 0.839 229 R HN 0.698 nan 8.270 nan 0.000 0.429 230 V N 2.378 122.351 119.914 0.099 0.000 5.574 230 V HA -0.250 3.869 4.120 -0.000 0.000 0.296 230 V C -0.190 175.966 176.094 0.103 0.000 0.678 230 V CA 1.139 63.517 62.300 0.130 0.000 1.093 230 V CB -1.923 30.013 31.823 0.189 0.000 1.279 230 V HN 0.580 nan 8.190 nan 0.000 0.446 231 Q N 2.918 122.720 119.800 0.005 0.000 2.306 231 Q HA 0.511 4.850 4.340 -0.000 0.000 0.241 231 Q C 0.869 176.701 176.000 -0.280 0.000 0.948 231 Q CA -0.562 55.183 55.803 -0.097 0.000 0.886 231 Q CB 1.510 30.206 28.738 -0.069 0.000 1.227 231 Q HN 0.590 nan 8.270 nan 0.000 0.457 232 K N 0.687 120.837 120.400 -0.416 0.000 2.217 232 K HA -0.056 4.264 4.320 -0.000 0.000 0.202 232 K C 0.242 176.649 176.600 -0.323 0.000 1.051 232 K CA 0.922 56.837 56.287 -0.622 0.000 0.952 232 K CB 0.259 32.455 32.500 -0.506 0.000 0.736 232 K HN 0.591 nan 8.250 nan 0.000 0.453 233 E N 1.267 121.344 120.200 -0.204 0.000 1.979 233 E HA 0.074 4.424 4.350 -0.000 0.000 0.285 233 E C 0.264 176.781 176.600 -0.138 0.000 1.188 233 E CA -0.052 56.266 56.400 -0.138 0.000 1.214 233 E CB 0.326 29.966 29.700 -0.100 0.000 1.210 233 E HN 0.148 nan 8.360 nan 0.000 0.477 234 R N 0.063 120.478 120.500 -0.141 0.000 4.933 234 R HA 0.144 4.484 4.340 -0.000 0.000 0.075 234 R C 0.061 176.302 176.300 -0.097 0.000 0.685 234 R CA 0.169 56.178 56.100 -0.152 0.000 1.394 234 R CB 0.082 30.291 30.300 -0.152 0.000 1.458 234 R HN 0.297 nan 8.270 nan 0.000 0.400 235 L N 2.027 123.227 121.223 -0.037 0.000 2.322 235 L HA 0.545 4.884 4.340 -0.000 0.000 0.279 235 L C 0.140 177.027 176.870 0.029 0.000 1.036 235 L CA -0.878 53.978 54.840 0.027 0.000 0.807 235 L CB 1.349 43.465 42.059 0.095 0.000 1.226 235 L HN 0.109 nan 8.230 nan 0.000 0.433 236 D N 3.796 124.218 120.400 0.036 0.000 2.378 236 D HA 0.035 4.675 4.640 -0.000 0.000 0.238 236 D C -1.790 174.551 176.300 0.070 0.000 1.180 236 D CA -1.053 52.965 54.000 0.031 0.000 0.895 236 D CB 1.219 42.036 40.800 0.029 0.000 1.192 236 D HN 0.473 nan 8.370 nan 0.000 0.438 237 P HA -0.193 nan 4.420 nan 0.000 0.218 237 P C 1.514 178.888 177.300 0.123 0.000 1.148 237 P CA 1.458 64.613 63.100 0.092 0.000 0.822 237 P CB -0.044 31.686 31.700 0.050 0.000 0.784 238 S N -0.292 115.460 115.700 0.087 0.000 2.371 238 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 238 S C 2.175 176.826 174.600 0.086 0.000 1.029 238 S CA 0.768 59.014 58.200 0.076 0.000 0.978 238 S CB -1.093 62.140 63.200 0.054 0.000 0.833 238 S HN 0.151 nan 8.310 nan 0.000 0.466 239 E N -0.108 120.150 120.200 0.097 0.000 2.107 239 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 239 E C 1.837 178.514 176.600 0.127 0.000 0.982 239 E CA 0.873 57.332 56.400 0.099 0.000 0.809 239 E CB -0.242 29.513 29.700 0.092 0.000 0.756 239 E HN 0.767 nan 8.360 nan 0.000 0.459 240 Y N 0.157 120.476 120.300 0.031 0.000 2.314 240 Y HA -0.099 4.452 4.550 0.003 0.000 0.293 240 Y C 1.944 177.872 175.900 0.047 0.000 1.129 240 Y CA 1.291 59.411 58.100 0.033 0.000 1.201 240 Y CB -0.003 38.470 38.460 0.022 0.000 0.999 240 Y HN 0.110 nan 8.280 nan 0.000 0.541 241 A N 0.018 122.880 122.820 0.070 0.000 1.929 241 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 241 A C 2.082 179.653 177.584 -0.022 0.000 1.176 241 A CA 1.527 53.568 52.037 0.006 0.000 0.628 241 A CB -0.693 18.346 19.000 0.066 0.000 0.816 241 A HN 0.514 nan 8.150 nan 0.000 0.444 242 N N 0.453 119.160 118.700 0.012 0.000 2.109 242 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 242 N C 1.972 177.505 175.510 0.038 0.000 1.034 242 N CA 2.260 55.325 53.050 0.026 0.000 0.846 242 N CB -0.325 38.187 38.487 0.043 0.000 1.010 242 N HN 0.385 nan 8.380 nan 0.000 0.425 243 V N -0.552 119.395 119.914 0.055 0.000 2.427 243 V HA -0.044 4.075 4.120 -0.000 0.000 0.248 243 V C 0.926 177.137 176.094 0.194 0.000 1.051 243 V CA 1.213 63.607 62.300 0.157 0.000 1.048 243 V CB -1.141 30.766 31.823 0.140 0.000 0.666 243 V HN 0.154 nan 8.190 nan 0.000 0.456 244 N N 1.242 119.929 118.700 -0.021 0.000 2.498 244 N HA 0.463 5.203 4.740 -0.000 0.000 0.277 244 N C 0.189 175.683 175.510 -0.026 0.000 1.208 244 N CA 0.728 53.733 53.050 -0.075 0.000 1.029 244 N CB 0.531 38.757 38.487 -0.436 0.000 1.403 244 N HN 0.644 nan 8.380 nan 0.000 0.500 245 A N 2.610 125.448 122.820 0.031 0.000 1.570 245 A HA 0.034 4.354 4.320 -0.000 0.000 0.212 245 A C 1.195 178.750 177.584 -0.049 0.000 1.855 245 A CA -0.100 51.928 52.037 -0.016 0.000 1.415 245 A CB 0.054 19.043 19.000 -0.019 0.000 1.376 245 A HN 0.486 nan 8.150 nan 0.000 0.370 246 Q N -0.619 119.104 119.800 -0.128 0.000 2.392 246 Q HA 0.409 4.748 4.340 -0.000 0.000 0.219 246 Q C 1.113 176.978 176.000 -0.226 0.000 0.895 246 Q CA 0.735 56.405 55.803 -0.221 0.000 0.929 246 Q CB -0.353 28.176 28.738 -0.348 0.000 1.077 246 Q HN 0.563 nan 8.270 nan 0.000 0.532 247 F N 1.523 121.473 119.950 -0.000 0.000 2.407 247 F HA -0.008 4.519 4.527 0.000 0.000 0.299 247 F C 0.788 176.595 175.800 0.011 0.000 1.097 247 F CA -0.242 57.766 58.000 0.013 0.000 1.422 247 F CB 0.104 39.112 39.000 0.013 0.000 1.067 247 F HN -0.130 nan 8.300 nan 0.000 0.539 248 V N 0.695 120.695 119.914 0.143 0.000 2.585 248 V HA 0.045 4.165 4.120 -0.000 0.000 0.296 248 V C -0.123 176.004 176.094 0.056 0.000 1.035 248 V CA -0.969 61.381 62.300 0.084 0.000 1.084 248 V CB 0.794 32.643 31.823 0.044 0.000 0.953 248 V HN 0.105 nan 8.190 nan 0.000 0.483 249 L N 6.066 127.323 121.223 0.056 0.000 2.328 249 L HA 0.462 4.801 4.340 -0.000 0.000 0.280 249 L C 0.621 177.507 176.870 0.027 0.000 1.111 249 L CA 0.326 55.191 54.840 0.042 0.000 0.909 249 L CB -0.174 41.918 42.059 0.055 0.000 1.277 249 L HN 0.721 nan 8.230 nan 0.000 0.433 250 R N 2.626 123.136 120.500 0.017 0.000 2.583 250 R HA 0.468 4.808 4.340 -0.000 0.000 0.268 250 R C 1.243 177.550 176.300 0.012 0.000 1.101 250 R CA 0.178 56.285 56.100 0.011 0.000 1.180 250 R CB 0.577 30.878 30.300 0.002 0.000 1.128 250 R HN 0.708 nan 8.270 nan 0.000 0.568 251 A N 0.437 123.264 122.820 0.011 0.000 2.167 251 A HA -0.102 4.218 4.320 -0.000 0.000 0.214 251 A C 1.953 179.539 177.584 0.004 0.000 1.151 251 A CA 1.310 53.354 52.037 0.011 0.000 0.735 251 A CB -0.463 18.547 19.000 0.017 0.000 0.802 251 A HN 0.751 nan 8.150 nan 0.000 0.467 252 S N 0.905 116.602 115.700 -0.005 0.000 2.453 252 S HA -0.097 4.372 4.470 -0.000 0.000 0.231 252 S C 0.439 175.042 174.600 0.006 0.000 1.005 252 S CA 0.899 59.083 58.200 -0.026 0.000 0.949 252 S CB -0.347 62.826 63.200 -0.044 0.000 0.774 252 S HN 0.612 nan 8.310 nan 0.000 0.510 253 D N 1.070 121.492 120.400 0.037 0.000 3.163 253 D HA 0.281 4.921 4.640 -0.000 0.000 0.284 253 D C 0.216 176.544 176.300 0.046 0.000 1.368 253 D CA -0.176 53.875 54.000 0.085 0.000 0.895 253 D CB 0.415 41.234 40.800 0.031 0.000 1.061 253 D HN 0.383 nan 8.370 nan 0.000 0.496 254 L N 0.817 122.082 121.223 0.069 0.000 3.410 254 L HA 0.010 4.350 4.340 -0.000 0.000 0.309 254 L C 1.782 178.633 176.870 -0.031 0.000 1.254 254 L CA -0.214 54.586 54.840 -0.068 0.000 1.048 254 L CB 0.328 42.303 42.059 -0.141 0.000 1.442 254 L HN 0.224 nan 8.230 nan 0.000 0.615 255 H N -1.180 117.840 119.070 -0.082 0.000 2.470 255 H HA 0.113 4.668 4.556 -0.001 0.000 0.289 255 H C 0.819 176.114 175.328 -0.056 0.000 1.033 255 H CA 0.760 56.775 56.048 -0.055 0.000 1.331 255 H CB -0.093 29.645 29.762 -0.039 0.000 1.414 255 H HN 0.274 nan 8.280 nan 0.000 0.545 256 N N 1.449 119.798 118.700 -0.586 0.000 2.412 256 N HA 0.133 4.873 4.740 -0.000 0.000 0.184 256 N C 0.658 176.028 175.510 -0.232 0.000 1.101 256 N CA 0.591 53.392 53.050 -0.414 0.000 0.881 256 N CB 0.165 38.376 38.487 -0.460 0.000 0.969 256 N HN 0.402 nan 8.380 nan 0.000 0.459 257 A N 1.476 124.174 122.820 -0.203 0.000 2.531 257 A HA 0.059 4.379 4.320 -0.000 0.000 0.236 257 A C 0.612 178.163 177.584 -0.055 0.000 1.062 257 A CA 0.021 51.960 52.037 -0.164 0.000 0.760 257 A CB 0.282 19.092 19.000 -0.315 0.000 0.995 257 A HN 0.145 nan 8.150 nan 0.000 0.501 258 K N 1.186 121.568 120.400 -0.032 0.000 2.149 258 K HA 0.333 4.653 4.320 -0.000 0.000 0.245 258 K C 1.356 178.003 176.600 0.077 0.000 1.024 258 K CA 0.261 56.546 56.287 -0.003 0.000 0.899 258 K CB 0.490 32.969 32.500 -0.035 0.000 1.038 258 K HN 0.728 nan 8.250 nan 0.000 0.496 259 A N 1.588 124.419 122.820 0.019 0.000 2.066 259 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 259 A C 1.102 178.641 177.584 -0.075 0.000 1.157 259 A CA 1.668 53.697 52.037 -0.015 0.000 0.670 259 A CB -0.633 18.343 19.000 -0.040 0.000 0.804 259 A HN 0.853 nan 8.150 nan 0.000 0.453 260 N N -1.720 116.943 118.700 -0.062 0.000 2.234 260 N HA 0.187 4.927 4.740 -0.000 0.000 0.227 260 N C 0.236 175.695 175.510 -0.085 0.000 1.151 260 N CA -0.260 52.723 53.050 -0.111 0.000 0.865 260 N CB 0.008 38.426 38.487 -0.114 0.000 1.066 260 N HN 0.270 nan 8.380 nan 0.000 0.515 261 M N 0.953 120.565 119.600 0.020 0.000 2.243 261 M HA 0.264 4.744 4.480 -0.000 0.000 0.341 261 M C -0.954 175.400 176.300 0.091 0.000 1.130 261 M CA 0.324 55.665 55.300 0.068 0.000 1.162 261 M CB 0.605 33.266 32.600 0.102 0.000 1.497 261 M HN 0.035 nan 8.290 nan 0.000 0.456 262 K N 2.848 123.275 120.400 0.044 0.000 2.601 262 K HA 0.419 4.739 4.320 -0.000 0.000 0.249 262 K C -1.441 175.244 176.600 0.142 0.000 0.966 262 K CA -0.433 55.887 56.287 0.055 0.000 0.827 262 K CB 1.955 34.380 32.500 -0.124 0.000 1.178 262 K HN 0.471 nan 8.250 nan 0.000 0.437 263 V N 5.378 125.416 119.914 0.207 0.000 2.508 263 V HA 0.269 4.389 4.120 -0.000 0.000 0.281 263 V C 0.264 176.584 176.094 0.377 0.000 1.041 263 V CA -0.320 62.141 62.300 0.268 0.000 1.016 263 V CB 0.267 32.277 31.823 0.312 0.000 0.984 263 V HN 0.585 nan 8.190 nan 0.000 0.478 264 L N 4.232 125.641 121.223 0.310 0.000 2.304 264 L HA 0.719 5.059 4.340 -0.000 0.000 0.268 264 L C -0.663 176.267 176.870 0.101 0.000 1.010 264 L CA -0.870 54.149 54.840 0.299 0.000 0.813 264 L CB 1.917 44.181 42.059 0.341 0.000 1.315 264 L HN 0.712 nan 8.230 nan 0.000 0.445 265 H N 0.083 119.120 119.070 -0.056 0.000 3.155 265 H HA 0.152 4.707 4.556 -0.001 0.000 0.328 265 H C -2.211 173.063 175.328 -0.089 0.000 1.059 265 H CA -0.627 55.271 56.048 -0.249 0.000 1.378 265 H CB 2.457 32.079 29.762 -0.234 0.000 1.998 265 H HN 0.197 nan 8.280 nan 0.000 0.480 266 P HA 0.004 nan 4.420 nan 0.000 0.220 266 P C -0.648 176.765 177.300 0.189 0.000 1.152 266 P CA 0.402 63.571 63.100 0.115 0.000 0.812 266 P CB 0.864 32.633 31.700 0.116 0.000 0.792 267 L N -1.751 119.653 121.223 0.302 0.000 0.585 267 L HA -0.059 4.281 4.340 -0.000 0.000 0.356 267 L C -2.419 174.547 176.870 0.160 0.000 1.005 267 L CA -0.465 54.514 54.840 0.232 0.000 1.223 267 L CB -2.160 39.984 42.059 0.142 0.000 0.030 267 L HN 0.082 nan 8.230 nan 0.000 0.093 268 P HA 0.700 nan 4.420 nan 0.000 0.293 268 P C -1.077 176.232 177.300 0.015 0.000 1.304 268 P CA -0.483 62.647 63.100 0.050 0.000 0.767 268 P CB 0.946 32.663 31.700 0.028 0.000 1.247 269 R N -1.746 118.698 120.500 -0.093 0.000 2.774 269 R HA 0.705 5.045 4.340 -0.000 0.000 0.272 269 R C -0.454 175.804 176.300 -0.070 0.000 1.000 269 R CA -0.799 55.204 56.100 -0.162 0.000 0.906 269 R CB 1.156 31.138 30.300 -0.529 0.000 1.227 269 R HN 0.264 nan 8.270 nan 0.000 0.468 270 V N -1.352 118.545 119.914 -0.028 0.000 4.290 270 V HA 0.280 4.400 4.120 -0.000 0.000 0.159 270 V C -0.714 175.402 176.094 0.037 0.000 1.350 270 V CA 0.528 62.834 62.300 0.010 0.000 1.154 270 V CB 0.729 32.568 31.823 0.028 0.000 1.236 270 V HN 0.841 nan 8.190 nan 0.000 0.608 271 D N -0.019 120.434 120.400 0.087 0.000 2.788 271 D HA 0.293 4.933 4.640 -0.000 0.000 0.289 271 D C 0.380 176.744 176.300 0.106 0.000 1.340 271 D CA 0.317 54.387 54.000 0.117 0.000 0.831 271 D CB 1.141 42.074 40.800 0.222 0.000 1.103 271 D HN 0.702 nan 8.370 nan 0.000 0.476 272 E N -0.585 119.659 120.200 0.074 0.000 2.354 272 E HA 0.208 4.558 4.350 -0.000 0.000 0.203 272 E C 0.056 176.680 176.600 0.040 0.000 0.841 272 E CA 0.292 56.743 56.400 0.084 0.000 1.046 272 E CB 1.200 30.990 29.700 0.150 0.000 1.040 272 E HN 0.059 nan 8.360 nan 0.000 0.504 273 I N 1.097 121.650 120.570 -0.029 0.000 2.436 273 I HA 0.493 4.662 4.170 -0.000 0.000 0.289 273 I C -0.285 175.802 176.117 -0.050 0.000 1.010 273 I CA -0.983 60.283 61.300 -0.057 0.000 1.098 273 I CB 1.893 39.794 38.000 -0.166 0.000 1.266 273 I HN 0.031 nan 8.210 nan 0.000 0.434 274 A N 3.108 125.921 122.820 -0.012 0.000 2.296 274 A HA 0.527 4.847 4.320 -0.000 0.000 0.264 274 A C 0.797 178.384 177.584 0.005 0.000 1.097 274 A CA -0.145 51.892 52.037 0.000 0.000 0.811 274 A CB 0.048 19.054 19.000 0.011 0.000 1.072 274 A HN 0.785 nan 8.150 nan 0.000 0.495 275 T N -1.761 112.804 114.554 0.017 0.000 3.341 275 T HA 0.341 4.691 4.350 -0.000 0.000 0.234 275 T C -0.325 174.394 174.700 0.030 0.000 0.890 275 T CA 0.440 62.558 62.100 0.030 0.000 0.952 275 T CB -0.868 68.026 68.868 0.043 0.000 1.146 275 T HN 0.697 nan 8.240 nan 0.000 0.591 276 D N -1.100 119.317 120.400 0.029 0.000 2.527 276 D HA 0.120 4.760 4.640 -0.000 0.000 0.224 276 D C 0.940 177.261 176.300 0.034 0.000 1.217 276 D CA -0.433 53.583 54.000 0.027 0.000 0.819 276 D CB 0.143 40.956 40.800 0.021 0.000 1.061 276 D HN 0.335 nan 8.370 nan 0.000 0.515 277 V N 0.221 120.165 119.914 0.051 0.000 3.542 277 V HA 0.121 4.241 4.120 -0.000 0.000 0.296 277 V C 0.718 176.842 176.094 0.050 0.000 1.364 277 V CA 0.240 62.584 62.300 0.073 0.000 1.118 277 V CB 0.132 32.025 31.823 0.117 0.000 0.972 277 V HN 0.031 nan 8.190 nan 0.000 0.430 278 D N 0.277 120.682 120.400 0.007 0.000 2.249 278 D HA 0.007 4.647 4.640 -0.000 0.000 0.205 278 D C 1.451 177.708 176.300 -0.071 0.000 0.962 278 D CA 0.752 54.697 54.000 -0.090 0.000 0.860 278 D CB 0.069 40.819 40.800 -0.085 0.000 0.955 278 D HN 0.238 nan 8.370 nan 0.000 0.505 279 K N 1.294 121.683 120.400 -0.018 0.000 3.141 279 K HA 0.152 4.472 4.320 -0.000 0.000 0.248 279 K C -0.009 176.598 176.600 0.013 0.000 1.282 279 K CA 0.035 56.319 56.287 -0.005 0.000 1.251 279 K CB 0.152 32.656 32.500 0.007 0.000 1.533 279 K HN 0.223 nan 8.250 nan 0.000 0.409 280 T N -3.406 111.157 114.554 0.014 0.000 2.865 280 T HA 0.389 4.739 4.350 -0.000 0.000 0.294 280 T C -2.158 172.552 174.700 0.016 0.000 1.119 280 T CA -1.432 60.701 62.100 0.054 0.000 1.007 280 T CB 2.003 70.960 68.868 0.149 0.000 1.225 280 T HN -0.140 nan 8.240 nan 0.000 0.515 281 P HA 0.075 nan 4.420 nan 0.000 0.229 281 P C 0.655 177.857 177.300 -0.163 0.000 1.160 281 P CA 0.927 63.952 63.100 -0.125 0.000 0.777 281 P CB -0.212 31.339 31.700 -0.248 0.000 0.814 282 H N -0.063 119.027 119.070 0.033 0.000 2.551 282 H HA 0.337 4.893 4.556 -0.001 0.000 0.266 282 H C 0.923 176.275 175.328 0.040 0.000 0.977 282 H CA 0.150 56.217 56.048 0.032 0.000 1.163 282 H CB -0.373 29.400 29.762 0.019 0.000 1.381 282 H HN 0.094 nan 8.280 nan 0.000 0.581 283 A N 0.902 123.759 122.820 0.061 0.000 2.476 283 A HA 0.056 4.376 4.320 -0.000 0.000 0.275 283 A C -0.316 177.184 177.584 -0.140 0.000 1.133 283 A CA 0.048 51.948 52.037 -0.228 0.000 0.797 283 A CB -0.330 18.485 19.000 -0.308 0.000 1.081 283 A HN 0.727 nan 8.150 nan 0.000 0.510 284 W N 4.649 125.616 121.300 -0.554 0.000 0.632 284 W HA 0.184 4.844 4.660 -0.000 0.000 0.306 284 W C -0.878 175.559 176.519 -0.137 0.000 0.837 284 W CA -0.243 56.941 57.345 -0.269 0.000 1.336 284 W CB 0.470 29.870 29.460 -0.099 0.000 1.176 284 W HN 1.002 nan 8.180 nan 0.000 0.502 285 Y N -3.252 117.106 120.300 0.097 0.000 2.526 285 Y HA 0.286 4.837 4.550 0.000 0.000 0.265 285 Y C 1.607 177.652 175.900 0.241 0.000 1.092 285 Y CA -0.296 57.898 58.100 0.157 0.000 1.277 285 Y CB -1.214 37.330 38.460 0.140 0.000 1.228 285 Y HN -0.216 nan 8.280 nan 0.000 0.507 286 F N 2.579 122.592 119.950 0.105 0.000 2.128 286 F HA -0.096 4.432 4.527 0.000 0.000 0.295 286 F C 2.220 177.984 175.800 -0.059 0.000 1.100 286 F CA 1.287 59.313 58.000 0.043 0.000 1.260 286 F CB -0.851 38.137 39.000 -0.020 0.000 1.009 286 F HN 0.240 nan 8.300 nan 0.000 0.476 287 Q N 0.733 120.531 119.800 -0.003 0.000 2.444 287 Q HA -0.123 4.216 4.340 -0.000 0.000 0.206 287 Q C 1.753 177.741 176.000 -0.020 0.000 0.948 287 Q CA 0.488 56.216 55.803 -0.124 0.000 0.946 287 Q CB -0.702 27.797 28.738 -0.398 0.000 1.027 287 Q HN 0.616 nan 8.270 nan 0.000 0.513 288 Q N 1.072 120.924 119.800 0.086 0.000 2.123 288 Q HA -0.041 4.299 4.340 -0.000 0.000 0.199 288 Q C 1.835 177.933 176.000 0.164 0.000 0.966 288 Q CA 1.302 57.230 55.803 0.209 0.000 0.845 288 Q CB -0.070 28.842 28.738 0.289 0.000 0.907 288 Q HN 0.358 nan 8.270 nan 0.000 0.439 289 A N 0.658 123.553 122.820 0.125 0.000 1.968 289 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 289 A C 2.243 179.813 177.584 -0.022 0.000 1.169 289 A CA 1.259 53.330 52.037 0.058 0.000 0.638 289 A CB -0.990 18.044 19.000 0.055 0.000 0.812 289 A HN 0.591 nan 8.150 nan 0.000 0.446 290 G N -0.397 108.386 108.800 -0.028 0.000 2.443 290 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.219 290 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.219 290 G C 1.318 176.109 174.900 -0.181 0.000 1.131 290 G CA 0.818 45.851 45.100 -0.113 0.000 0.775 290 G HN 0.489 nan 8.290 nan 0.000 0.547 291 N N 0.933 119.662 118.700 0.047 0.000 2.457 291 N HA -0.037 4.703 4.740 -0.000 0.000 0.180 291 N C 2.284 177.831 175.510 0.062 0.000 1.050 291 N CA 0.864 54.073 53.050 0.265 0.000 0.906 291 N CB -0.182 38.626 38.487 0.534 0.000 0.968 291 N HN 0.293 nan 8.380 nan 0.000 0.445 292 G N 0.705 109.477 108.800 -0.046 0.000 2.534 292 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.217 292 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.217 292 G C 1.468 176.209 174.900 -0.265 0.000 1.128 292 G CA 0.060 45.085 45.100 -0.125 0.000 0.784 292 G HN 0.169 nan 8.290 nan 0.000 0.542 293 I N 0.492 120.820 120.570 -0.404 0.000 2.252 293 I HA -0.051 4.118 4.170 -0.000 0.000 0.245 293 I C 2.353 178.211 176.117 -0.431 0.000 1.102 293 I CA 1.006 62.013 61.300 -0.489 0.000 1.385 293 I CB -1.121 36.471 38.000 -0.682 0.000 1.064 293 I HN 0.215 nan 8.210 nan 0.000 0.414 294 F N 0.813 120.673 119.950 -0.150 0.000 2.456 294 F HA 0.054 4.582 4.527 0.001 0.000 0.298 294 F C 2.515 178.096 175.800 -0.365 0.000 1.104 294 F CA 0.588 58.445 58.000 -0.238 0.000 1.435 294 F CB -0.527 38.311 39.000 -0.269 0.000 1.078 294 F HN -0.030 nan 8.300 nan 0.000 0.546 295 A N 0.547 123.220 122.820 -0.245 0.000 1.970 295 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 295 A C 2.110 179.587 177.584 -0.177 0.000 1.170 295 A CA 0.830 52.719 52.037 -0.247 0.000 0.645 295 A CB -0.377 18.518 19.000 -0.175 0.000 0.816 295 A HN 0.276 nan 8.150 nan 0.000 0.447 296 R N -0.991 119.368 120.500 -0.234 0.000 2.276 296 R HA 0.066 4.406 4.340 -0.000 0.000 0.196 296 R C 2.196 178.419 176.300 -0.130 0.000 0.961 296 R CA 0.847 56.774 56.100 -0.289 0.000 1.024 296 R CB -0.023 29.879 30.300 -0.663 0.000 0.940 296 R HN 0.742 nan 8.270 nan 0.000 0.480 297 Q N 0.199 119.945 119.800 -0.089 0.000 2.163 297 Q HA 0.019 4.359 4.340 -0.000 0.000 0.198 297 Q C 1.845 177.851 176.000 0.009 0.000 0.954 297 Q CA 1.098 56.895 55.803 -0.011 0.000 0.851 297 Q CB 0.114 28.869 28.738 0.029 0.000 0.928 297 Q HN 0.308 nan 8.270 nan 0.000 0.459 298 A N 0.607 123.418 122.820 -0.016 0.000 1.968 298 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 298 A C 1.869 179.462 177.584 0.015 0.000 1.169 298 A CA 0.828 52.861 52.037 -0.007 0.000 0.638 298 A CB -0.420 18.553 19.000 -0.044 0.000 0.812 298 A HN 0.445 nan 8.150 nan 0.000 0.446 299 L N -1.406 119.824 121.223 0.011 0.000 2.313 299 L HA 0.121 4.461 4.340 -0.000 0.000 0.214 299 L C 1.855 178.772 176.870 0.078 0.000 1.119 299 L CA 1.094 55.961 54.840 0.046 0.000 0.809 299 L CB -0.201 41.888 42.059 0.049 0.000 0.933 299 L HN 0.284 nan 8.230 nan 0.000 0.449 300 L N -1.513 119.758 121.223 0.080 0.000 2.354 300 L HA 0.213 4.553 4.340 -0.000 0.000 0.212 300 L C 2.348 179.266 176.870 0.080 0.000 1.091 300 L CA 1.187 56.086 54.840 0.098 0.000 0.828 300 L CB -0.504 41.624 42.059 0.115 0.000 0.973 300 L HN 0.202 nan 8.230 nan 0.000 0.461 301 A N -1.018 121.843 122.820 0.068 0.000 1.975 301 A HA -0.020 4.300 4.320 -0.000 0.000 0.215 301 A C 2.162 179.799 177.584 0.088 0.000 1.170 301 A CA 0.911 52.989 52.037 0.069 0.000 0.656 301 A CB -0.469 18.562 19.000 0.051 0.000 0.821 301 A HN 0.317 nan 8.150 nan 0.000 0.449 302 L N -0.419 120.854 121.223 0.084 0.000 2.093 302 L HA -0.126 4.213 4.340 -0.000 0.000 0.208 302 L C 2.295 179.265 176.870 0.167 0.000 1.085 302 L CA 0.958 55.860 54.840 0.103 0.000 0.755 302 L CB -0.153 41.951 42.059 0.075 0.000 0.904 302 L HN 0.267 nan 8.230 nan 0.000 0.435 303 V N -0.886 119.101 119.914 0.122 0.000 2.725 303 V HA -0.107 4.012 4.120 -0.000 0.000 0.247 303 V C 1.588 177.732 176.094 0.084 0.000 1.058 303 V CA 0.889 63.228 62.300 0.065 0.000 1.080 303 V CB -0.073 31.750 31.823 -0.000 0.000 0.713 303 V HN 0.320 nan 8.190 nan 0.000 0.465 304 L N 0.392 121.705 121.223 0.149 0.000 2.872 304 L HA 0.413 4.753 4.340 -0.000 0.000 0.245 304 L C -0.018 177.001 176.870 0.248 0.000 1.211 304 L CA 0.135 55.080 54.840 0.175 0.000 1.013 304 L CB -0.235 41.882 42.059 0.098 0.000 1.326 304 L HN 0.285 nan 8.230 nan 0.000 0.525 305 N N -0.087 118.802 118.700 0.313 0.000 2.455 305 N HA 0.161 4.901 4.740 -0.000 0.000 0.285 305 N C 0.982 176.442 175.510 -0.082 0.000 1.080 305 N CA -0.594 52.531 53.050 0.125 0.000 0.932 305 N CB 1.438 39.964 38.487 0.065 0.000 1.610 305 N HN -0.028 nan 8.380 nan 0.000 0.493 306 R N 1.498 121.775 120.500 -0.372 0.000 2.082 306 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 306 R C -0.592 175.547 176.300 -0.268 0.000 1.136 306 R CA 1.627 57.369 56.100 -0.596 0.000 0.935 306 R CB -0.992 29.040 30.300 -0.447 0.000 0.842 306 R HN 0.735 nan 8.270 nan 0.000 0.430 307 D N -0.227 120.088 120.400 -0.142 0.000 2.596 307 D HA 0.554 5.194 4.640 -0.000 0.000 0.234 307 D C -0.591 175.688 176.300 -0.036 0.000 1.181 307 D CA -1.004 52.952 54.000 -0.073 0.000 0.856 307 D CB 1.797 42.558 40.800 -0.065 0.000 1.498 307 D HN 0.299 nan 8.370 nan 0.000 0.446 308 L N -1.323 119.891 121.223 -0.016 0.000 2.455 308 L HA 0.843 5.183 4.340 -0.000 0.000 0.264 308 L C -1.420 175.451 176.870 0.001 0.000 0.968 308 L CA -1.350 53.489 54.840 -0.002 0.000 0.827 308 L CB 2.238 44.303 42.059 0.010 0.000 1.317 308 L HN 0.497 nan 8.230 nan 0.000 0.407 309 V N 1.587 121.502 119.914 0.002 0.000 2.340 309 V HA 0.532 4.652 4.120 -0.000 0.000 0.277 309 V C -0.095 176.003 176.094 0.006 0.000 1.017 309 V CA -0.488 61.814 62.300 0.004 0.000 0.820 309 V CB 0.869 32.692 31.823 0.001 0.000 1.028 309 V HN 0.631 nan 8.190 nan 0.000 0.436 310 L N 0.000 121.228 121.223 0.009 0.000 2.949 310 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 310 L CA 0.000 54.846 54.840 0.009 0.000 0.813 310 L CB 0.000 42.066 42.059 0.012 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502