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 2cx4_1_D DATA FIRST_RESID 4 DATA SEQUENCE LVELGEKAPD FTLPNQDFEP VNLYEVLKRG RPAVLIFFPA AFSPVCTKEL DATA SEQUENCE CTFRDKXAQL EKANAEVLAI SVDSPWCLKK FKDENRLAFN LLSDYNREVI DATA SEQUENCE KLYNVYHEDL KGLKXVAKRA VFIVKPDGTV AYKWVTDNPL NEPDYDEVVR DATA SEQUENCE EANKIAGELV 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.845 176.870 -0.042 0.000 1.165 4 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 4 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 5 V N -2.942 116.972 119.914 0.000 0.000 2.327 5 V HA 0.552 4.673 4.120 0.002 0.000 0.272 5 V C 0.141 176.275 176.094 0.067 0.000 1.019 5 V CA -0.516 61.801 62.300 0.028 0.000 0.814 5 V CB 1.200 33.075 31.823 0.086 0.000 1.040 5 V HN 0.057 nan 8.190 nan 0.000 0.440 6 E N 3.023 123.244 120.200 0.035 0.000 2.366 6 E HA 0.417 4.768 4.350 0.002 0.000 0.266 6 E C -0.075 176.549 176.600 0.039 0.000 1.051 6 E CA -0.391 56.025 56.400 0.026 0.000 0.884 6 E CB 2.272 31.979 29.700 0.011 0.000 1.006 6 E HN 0.683 nan 8.360 nan 0.000 0.417 7 L N 0.715 121.952 121.223 0.023 0.000 2.456 7 L HA 0.064 4.405 4.340 0.002 0.000 0.272 7 L C 1.404 178.289 176.870 0.025 0.000 1.189 7 L CA 0.846 55.703 54.840 0.027 0.000 0.846 7 L CB 0.209 42.267 42.059 -0.001 0.000 1.111 7 L HN 0.915 nan 8.230 nan 0.000 0.475 8 G N 2.152 110.972 108.800 0.034 0.000 2.168 8 G HA2 -0.280 3.681 3.960 0.002 0.000 0.257 8 G HA3 -0.280 3.681 3.960 0.002 0.000 0.257 8 G C 0.045 174.959 174.900 0.025 0.000 0.997 8 G CA 0.609 45.724 45.100 0.025 0.000 0.708 8 G HN 0.663 nan 8.290 nan 0.000 0.520 9 E N -0.454 119.768 120.200 0.036 0.000 2.412 9 E HA 0.620 4.971 4.350 0.002 0.000 0.255 9 E C 0.409 177.038 176.600 0.048 0.000 0.933 9 E CA -1.031 55.390 56.400 0.034 0.000 0.823 9 E CB 0.746 30.463 29.700 0.028 0.000 1.352 9 E HN 0.167 nan 8.360 nan 0.000 0.406 10 K N 0.530 120.958 120.400 0.047 0.000 2.270 10 K HA 0.418 4.739 4.320 0.002 0.000 0.276 10 K C -1.210 175.440 176.600 0.083 0.000 1.023 10 K CA -0.343 55.989 56.287 0.075 0.000 0.955 10 K CB 1.323 33.873 32.500 0.083 0.000 0.975 10 K HN 0.376 nan 8.250 nan 0.000 0.471 11 A N 4.702 127.613 122.820 0.153 0.000 2.256 11 A HA 0.416 4.737 4.320 0.002 0.000 0.317 11 A C -2.383 175.301 177.584 0.167 0.000 1.318 11 A CA -1.895 50.224 52.037 0.136 0.000 0.894 11 A CB 0.397 19.574 19.000 0.296 0.000 1.165 11 A HN 0.562 nan 8.150 nan 0.000 0.525 12 P HA -0.050 nan 4.420 nan 0.000 0.255 12 P C -0.154 177.199 177.300 0.088 0.000 1.161 12 P CA 0.616 63.685 63.100 -0.051 0.000 0.768 12 P CB 0.352 31.948 31.700 -0.173 0.000 0.746 13 D N 3.311 123.540 120.400 -0.285 0.000 2.363 13 D HA 0.392 5.033 4.640 0.002 0.000 0.240 13 D C -0.344 175.898 176.300 -0.097 0.000 1.236 13 D CA 0.279 53.936 54.000 -0.572 0.000 0.927 13 D CB 0.263 40.253 40.800 -1.350 0.000 1.150 13 D HN 0.293 nan 8.370 nan 0.000 0.458 14 F N -2.816 117.059 119.950 -0.124 0.000 2.799 14 F HA 0.502 5.030 4.527 0.002 0.000 0.316 14 F C -1.572 174.195 175.800 -0.055 0.000 1.155 14 F CA -0.975 56.990 58.000 -0.058 0.000 0.916 14 F CB 1.105 40.106 39.000 0.002 0.000 1.294 14 F HN 0.124 nan 8.300 nan 0.000 0.447 15 T N 2.981 117.706 114.554 0.284 0.000 2.879 15 T HA 0.769 5.120 4.350 0.002 0.000 0.290 15 T C -1.075 173.741 174.700 0.193 0.000 0.993 15 T CA -0.565 61.636 62.100 0.169 0.000 0.975 15 T CB 1.575 70.477 68.868 0.057 0.000 0.981 15 T HN 0.706 nan 8.240 nan 0.000 0.439 16 L N 3.269 124.591 121.223 0.165 0.000 2.465 16 L HA 0.527 4.868 4.340 0.002 0.000 0.257 16 L C -2.713 174.167 176.870 0.016 0.000 0.988 16 L CA -2.729 52.150 54.840 0.064 0.000 0.827 16 L CB 3.147 45.216 42.059 0.017 0.000 1.397 16 L HN 0.357 nan 8.230 nan 0.000 0.410 17 P HA 0.122 nan 4.420 nan 0.000 0.275 17 P C -1.325 175.907 177.300 -0.113 0.000 1.227 17 P CA -0.378 62.679 63.100 -0.072 0.000 0.781 17 P CB 0.432 32.068 31.700 -0.107 0.000 0.906 18 N N 2.643 121.275 118.700 -0.113 0.000 2.448 18 N HA 0.037 4.778 4.740 0.002 0.000 0.274 18 N C 0.933 176.286 175.510 -0.262 0.000 1.239 18 N CA -0.324 52.651 53.050 -0.125 0.000 0.982 18 N CB 0.160 38.608 38.487 -0.064 0.000 1.199 18 N HN 0.176 nan 8.380 nan 0.000 0.576 19 Q N -0.413 119.252 119.800 -0.225 0.000 2.133 19 Q HA -0.111 4.230 4.340 0.002 0.000 0.208 19 Q C 0.064 175.785 176.000 -0.465 0.000 0.991 19 Q CA 1.915 57.533 55.803 -0.309 0.000 0.867 19 Q CB -0.436 28.207 28.738 -0.159 0.000 0.911 19 Q HN 0.624 nan 8.270 nan 0.000 0.417 20 D N -0.194 120.072 120.400 -0.223 0.000 2.434 20 D HA 0.092 4.733 4.640 0.002 0.000 0.232 20 D C -0.710 175.705 176.300 0.191 0.000 1.166 20 D CA -0.140 53.869 54.000 0.015 0.000 0.830 20 D CB -0.145 40.696 40.800 0.068 0.000 0.960 20 D HN 0.184 nan 8.370 nan 0.000 0.497 21 F N 0.558 120.428 119.950 -0.134 0.000 3.074 21 F HA -0.259 4.269 4.527 0.002 0.000 0.287 21 F C 0.076 175.819 175.800 -0.094 0.000 0.932 21 F CA 0.308 58.216 58.000 -0.154 0.000 0.995 21 F CB -2.422 36.454 39.000 -0.206 0.000 0.966 21 F HN 0.011 nan 8.300 nan 0.000 0.721 22 E N 0.464 120.687 120.200 0.038 0.000 2.145 22 E HA 0.425 4.776 4.350 0.002 0.000 0.270 22 E C -2.441 174.163 176.600 0.007 0.000 0.906 22 E CA -2.299 54.119 56.400 0.030 0.000 0.761 22 E CB 1.271 30.985 29.700 0.022 0.000 1.116 22 E HN -0.102 nan 8.360 nan 0.000 0.408 23 P HA -0.033 nan 4.420 nan 0.000 0.265 23 P C -0.928 176.378 177.300 0.010 0.000 1.193 23 P CA 0.058 63.164 63.100 0.010 0.000 0.765 23 P CB 0.577 32.283 31.700 0.011 0.000 0.823 24 V N 3.637 123.563 119.914 0.020 0.000 2.588 24 V HA 0.438 4.559 4.120 0.002 0.000 0.304 24 V C -0.173 175.925 176.094 0.007 0.000 1.042 24 V CA -0.586 61.724 62.300 0.018 0.000 0.877 24 V CB 2.097 33.940 31.823 0.033 0.000 0.996 24 V HN 0.536 nan 8.190 nan 0.000 0.425 25 N N 3.092 121.767 118.700 -0.042 0.000 2.354 25 N HA 0.295 5.036 4.740 0.002 0.000 0.287 25 N C 0.405 175.802 175.510 -0.188 0.000 1.016 25 N CA -0.544 52.440 53.050 -0.111 0.000 0.871 25 N CB 2.318 40.767 38.487 -0.063 0.000 1.299 25 N HN 0.610 nan 8.380 nan 0.000 0.482 26 L N 5.747 126.709 121.223 -0.436 0.000 1.924 26 L HA -0.154 4.187 4.340 0.002 0.000 0.222 26 L C 1.493 178.351 176.870 -0.020 0.000 1.081 26 L CA 1.982 56.582 54.840 -0.401 0.000 0.780 26 L CB -1.165 40.425 42.059 -0.782 0.000 0.891 26 L HN 0.603 nan 8.230 nan 0.000 0.434 27 Y N 0.456 120.636 120.300 -0.201 0.000 2.139 27 Y HA -0.300 4.250 4.550 0.001 0.000 0.282 27 Y C 2.795 178.648 175.900 -0.079 0.000 1.179 27 Y CA 1.759 59.796 58.100 -0.104 0.000 1.161 27 Y CB -0.964 37.451 38.460 -0.076 0.000 0.970 27 Y HN 0.489 nan 8.280 nan 0.000 0.511 28 E N -0.483 119.769 120.200 0.087 0.000 2.077 28 E HA -0.146 4.205 4.350 0.002 0.000 0.193 28 E C 2.322 178.927 176.600 0.008 0.000 0.989 28 E CA 1.290 57.709 56.400 0.032 0.000 0.800 28 E CB -0.165 29.540 29.700 0.008 0.000 0.746 28 E HN 0.179 nan 8.360 nan 0.000 0.452 29 V N 0.881 120.791 119.914 -0.007 0.000 2.343 29 V HA -0.265 3.856 4.120 0.002 0.000 0.247 29 V C 2.262 178.350 176.094 -0.011 0.000 1.051 29 V CA 1.453 63.745 62.300 -0.013 0.000 1.036 29 V CB -0.345 31.462 31.823 -0.028 0.000 0.654 29 V HN 0.333 nan 8.190 nan 0.000 0.451 30 L N -0.479 120.736 121.223 -0.013 0.000 2.042 30 L HA -0.248 4.093 4.340 0.002 0.000 0.210 30 L C 2.538 179.390 176.870 -0.030 0.000 1.076 30 L CA 1.782 56.605 54.840 -0.029 0.000 0.749 30 L CB -0.667 41.353 42.059 -0.064 0.000 0.893 30 L HN 0.291 nan 8.230 nan 0.000 0.432 31 K N 0.070 120.455 120.400 -0.025 0.000 2.228 31 K HA -0.219 4.102 4.320 0.002 0.000 0.205 31 K C 1.850 178.442 176.600 -0.014 0.000 1.045 31 K CA 1.297 57.571 56.287 -0.021 0.000 0.931 31 K CB -0.217 32.278 32.500 -0.009 0.000 0.727 31 K HN 0.182 nan 8.250 nan 0.000 0.458 32 R N 0.007 120.501 120.500 -0.010 0.000 2.369 32 R HA -0.010 4.331 4.340 0.002 0.000 0.200 32 R C 0.719 177.015 176.300 -0.007 0.000 1.046 32 R CA 0.693 56.790 56.100 -0.006 0.000 1.057 32 R CB -0.308 29.990 30.300 -0.003 0.000 0.888 32 R HN 0.386 nan 8.270 nan 0.000 0.474 33 G N 0.842 109.635 108.800 -0.012 0.000 2.225 33 G HA2 -0.334 3.627 3.960 0.002 0.000 0.264 33 G HA3 -0.334 3.627 3.960 0.002 0.000 0.264 33 G C -0.390 174.505 174.900 -0.008 0.000 1.060 33 G CA -0.064 45.029 45.100 -0.011 0.000 0.833 33 G HN 0.343 nan 8.290 nan 0.000 0.498 34 R N -0.351 120.144 120.500 -0.009 0.000 2.604 34 R HA 0.476 4.817 4.340 0.002 0.000 0.281 34 R C -2.798 173.499 176.300 -0.005 0.000 1.020 34 R CA -1.948 54.149 56.100 -0.005 0.000 0.899 34 R CB 2.407 32.705 30.300 -0.003 0.000 1.205 34 R HN 0.078 nan 8.270 nan 0.000 0.450 35 P HA 0.150 nan 4.420 nan 0.000 0.273 35 P C -1.237 176.069 177.300 0.010 0.000 1.250 35 P CA -0.283 62.824 63.100 0.011 0.000 0.793 35 P CB 0.795 32.508 31.700 0.022 0.000 1.011 36 A N 0.776 123.612 122.820 0.027 0.000 2.365 36 A HA 0.610 4.931 4.320 0.002 0.000 0.318 36 A C -1.158 176.446 177.584 0.034 0.000 1.091 36 A CA -0.590 51.459 52.037 0.021 0.000 0.763 36 A CB 1.007 20.027 19.000 0.032 0.000 1.248 36 A HN 0.287 nan 8.150 nan 0.000 0.442 37 V N 3.163 123.063 119.914 -0.023 0.000 2.357 37 V HA 0.349 4.470 4.120 0.002 0.000 0.284 37 V C -0.482 175.576 176.094 -0.060 0.000 1.018 37 V CA -0.205 62.066 62.300 -0.048 0.000 0.841 37 V CB 1.131 32.856 31.823 -0.162 0.000 0.991 37 V HN 0.707 nan 8.190 nan 0.000 0.437 38 L N 6.449 127.713 121.223 0.069 0.000 2.297 38 L HA 0.552 4.892 4.340 0.002 0.000 0.277 38 L C -0.327 176.645 176.870 0.171 0.000 1.040 38 L CA -0.226 54.655 54.840 0.068 0.000 0.867 38 L CB 0.800 42.960 42.059 0.168 0.000 1.244 38 L HN 0.511 nan 8.230 nan 0.000 0.433 39 I N 3.286 123.833 120.570 -0.038 0.000 2.256 39 I HA 0.184 4.354 4.170 0.002 0.000 0.294 39 I C -0.206 176.063 176.117 0.252 0.000 1.127 39 I CA -0.242 61.083 61.300 0.043 0.000 1.247 39 I CB -0.087 37.700 38.000 -0.355 0.000 1.460 39 I HN 0.332 nan 8.210 nan 0.000 0.511 40 F N 6.584 126.630 119.950 0.159 0.000 2.443 40 F HA 0.369 4.897 4.527 0.002 0.000 0.353 40 F C 0.235 176.209 175.800 0.290 0.000 1.101 40 F CA -0.358 57.719 58.000 0.129 0.000 1.226 40 F CB 0.416 39.441 39.000 0.041 0.000 1.140 40 F HN 0.247 nan 8.300 nan 0.000 0.557 41 F N 2.027 122.111 119.950 0.223 0.000 2.581 41 F HA 0.583 5.111 4.527 0.001 0.000 0.311 41 F C -2.803 173.078 175.800 0.135 0.000 1.113 41 F CA -2.701 55.414 58.000 0.191 0.000 0.935 41 F CB 1.167 40.272 39.000 0.175 0.000 1.232 41 F HN 0.117 nan 8.300 nan 0.000 0.445 42 P HA 0.009 nan 4.420 nan 0.000 0.212 42 P C -0.293 177.017 177.300 0.016 0.000 1.180 42 P CA 2.012 65.161 63.100 0.082 0.000 0.906 42 P CB 0.153 31.939 31.700 0.143 0.000 0.782 43 A N -1.760 121.146 122.820 0.143 0.000 2.335 43 A HA 0.662 4.983 4.320 0.002 0.000 0.304 43 A C 1.095 178.752 177.584 0.121 0.000 1.118 43 A CA -0.047 52.049 52.037 0.098 0.000 0.757 43 A CB 1.094 20.134 19.000 0.067 0.000 1.188 43 A HN 0.123 nan 8.150 nan 0.000 0.460 44 A N 2.052 124.893 122.820 0.034 0.000 1.863 44 A HA -0.106 4.215 4.320 0.002 0.000 0.218 44 A C 0.950 177.802 177.584 -1.219 0.000 1.233 44 A CA 1.943 53.642 52.037 -0.563 0.000 0.655 44 A CB -0.852 17.869 19.000 -0.465 0.000 0.839 44 A HN 0.937 nan 8.150 nan 0.000 0.454 45 F N 0.774 120.423 119.950 -0.503 0.000 2.757 45 F HA 0.280 4.808 4.527 0.001 0.000 0.292 45 F C 1.366 177.106 175.800 -0.099 0.000 1.204 45 F CA 0.266 58.097 58.000 -0.281 0.000 1.417 45 F CB -0.422 38.522 39.000 -0.094 0.000 1.001 45 F HN 0.130 nan 8.300 nan 0.000 0.508 46 S N 0.904 116.610 115.700 0.010 0.000 2.596 46 S HA 0.142 4.613 4.470 0.002 0.000 0.260 46 S C -1.235 173.419 174.600 0.091 0.000 1.336 46 S CA -1.015 57.228 58.200 0.073 0.000 0.993 46 S CB 1.052 64.304 63.200 0.087 0.000 0.923 46 S HN -0.002 nan 8.310 nan 0.000 0.567 47 P HA 0.022 nan 4.420 nan 0.000 0.217 47 P C 1.242 178.605 177.300 0.105 0.000 1.154 47 P CA 0.656 63.813 63.100 0.095 0.000 0.841 47 P CB 0.005 31.752 31.700 0.079 0.000 0.788 48 V N -1.258 118.727 119.914 0.117 0.000 2.788 48 V HA -0.146 3.975 4.120 0.002 0.000 0.251 48 V C 2.358 178.560 176.094 0.180 0.000 1.068 48 V CA 1.355 63.743 62.300 0.146 0.000 1.090 48 V CB -1.469 30.450 31.823 0.161 0.000 0.710 48 V HN 0.169 nan 8.190 nan 0.000 0.467 49 C N 0.397 119.799 119.300 0.170 0.000 2.440 49 C HA -0.122 4.339 4.460 0.002 0.000 0.278 49 C C 3.000 178.086 174.990 0.159 0.000 1.295 49 C CA 1.623 60.742 59.018 0.169 0.000 1.738 49 C CB -1.139 26.690 27.740 0.148 0.000 1.987 49 C HN 0.595 nan 8.230 nan 0.000 0.492 50 T N 0.431 115.090 114.554 0.175 0.000 2.821 50 T HA -0.182 4.169 4.350 0.002 0.000 0.267 50 T C 1.897 176.680 174.700 0.138 0.000 1.046 50 T CA 1.326 63.570 62.100 0.240 0.000 1.139 50 T CB -0.162 68.840 68.868 0.223 0.000 0.871 50 T HN 0.596 nan 8.240 nan 0.000 0.454 51 K N 1.031 121.501 120.400 0.116 0.000 2.002 51 K HA -0.149 4.172 4.320 0.002 0.000 0.209 51 K C 2.375 179.019 176.600 0.074 0.000 1.048 51 K CA 1.544 57.868 56.287 0.061 0.000 0.930 51 K CB -0.111 32.422 32.500 0.056 0.000 0.714 51 K HN 0.421 nan 8.250 nan 0.000 0.438 52 E N 0.762 121.090 120.200 0.215 0.000 2.007 52 E HA -0.255 4.096 4.350 0.002 0.000 0.203 52 E C 2.106 178.991 176.600 0.476 0.000 1.020 52 E CA 1.886 58.541 56.400 0.426 0.000 0.845 52 E CB -0.244 29.750 29.700 0.489 0.000 0.779 52 E HN 0.295 nan 8.360 nan 0.000 0.466 53 L N 0.497 121.981 121.223 0.434 0.000 2.013 53 L HA -0.293 4.048 4.340 0.002 0.000 0.212 53 L C 2.976 180.040 176.870 0.325 0.000 1.073 53 L CA 1.459 56.582 54.840 0.472 0.000 0.753 53 L CB -0.777 41.363 42.059 0.136 0.000 0.890 53 L HN 0.477 nan 8.230 nan 0.000 0.432 54 C N -0.246 119.123 119.300 0.114 0.000 2.403 54 C HA -0.201 4.260 4.460 0.002 0.000 0.277 54 C C 2.940 177.938 174.990 0.013 0.000 1.248 54 C CA 1.646 60.678 59.018 0.023 0.000 1.762 54 C CB -1.020 26.705 27.740 -0.024 0.000 2.014 54 C HN 0.570 nan 8.230 nan 0.000 0.486 55 T N 0.142 114.663 114.554 -0.055 0.000 2.915 55 T HA -0.086 4.265 4.350 0.002 0.000 0.269 55 T C 1.305 175.924 174.700 -0.134 0.000 1.071 55 T CA 1.258 63.212 62.100 -0.242 0.000 1.132 55 T CB -0.344 68.092 68.868 -0.720 0.000 0.878 55 T HN 0.522 nan 8.240 nan 0.000 0.479 56 F N 0.999 121.019 119.950 0.117 0.000 2.456 56 F HA 0.158 4.686 4.527 0.002 0.000 0.298 56 F C 2.554 178.419 175.800 0.108 0.000 1.104 56 F CA 0.359 58.421 58.000 0.103 0.000 1.435 56 F CB -0.086 38.956 39.000 0.069 0.000 1.078 56 F HN -0.031 nan 8.300 nan 0.000 0.546 57 R N 0.540 121.213 120.500 0.288 0.000 2.119 57 R HA -0.101 4.240 4.340 0.002 0.000 0.222 57 R C 1.246 177.599 176.300 0.089 0.000 1.088 57 R CA 1.507 57.722 56.100 0.192 0.000 0.984 57 R CB -0.246 30.110 30.300 0.092 0.000 0.884 57 R HN 0.150 nan 8.270 nan 0.000 0.447 58 D N 0.521 120.944 120.400 0.039 0.000 2.277 58 D HA -0.015 4.626 4.640 0.002 0.000 0.208 58 D C 0.216 176.515 176.300 -0.002 0.000 0.962 58 D CA 0.994 54.991 54.000 -0.005 0.000 0.865 58 D CB 0.354 41.123 40.800 -0.052 0.000 0.939 58 D HN 0.243 nan 8.370 nan 0.000 0.510 62 Q N 0.508 120.318 119.800 0.016 0.000 2.230 62 Q HA 0.200 4.541 4.340 0.002 0.000 0.202 62 Q C 1.790 177.801 176.000 0.018 0.000 0.963 62 Q CA 1.440 57.251 55.803 0.013 0.000 0.866 62 Q CB -0.316 28.427 28.738 0.009 0.000 0.931 62 Q HN 0.723 nan 8.270 nan 0.000 0.452 63 L N -0.024 121.215 121.223 0.026 0.000 2.191 63 L HA -0.165 4.176 4.340 0.002 0.000 0.212 63 L C 1.917 178.796 176.870 0.014 0.000 1.103 63 L CA 1.016 55.871 54.840 0.025 0.000 0.769 63 L CB -0.069 42.011 42.059 0.036 0.000 0.908 63 L HN 0.192 nan 8.230 nan 0.000 0.438 64 E N 0.363 120.574 120.200 0.017 0.000 2.442 64 E HA -0.106 4.245 4.350 0.002 0.000 0.195 64 E C 1.645 178.252 176.600 0.011 0.000 1.030 64 E CA 0.662 57.070 56.400 0.013 0.000 0.869 64 E CB 0.091 29.801 29.700 0.017 0.000 0.857 64 E HN 0.232 nan 8.360 nan 0.000 0.505 65 K N -0.503 119.905 120.400 0.012 0.000 2.555 65 K HA 0.077 4.398 4.320 0.002 0.000 0.193 65 K C 1.038 177.645 176.600 0.011 0.000 1.032 65 K CA 0.675 56.969 56.287 0.011 0.000 1.004 65 K CB 0.269 32.775 32.500 0.011 0.000 0.804 65 K HN 0.090 nan 8.250 nan 0.000 0.496 66 A N 0.867 123.694 122.820 0.011 0.000 2.469 66 A HA 0.043 4.364 4.320 0.002 0.000 0.245 66 A C 0.275 177.864 177.584 0.009 0.000 1.221 66 A CA -0.372 51.672 52.037 0.012 0.000 0.946 66 A CB 0.127 19.135 19.000 0.014 0.000 1.049 66 A HN 0.312 nan 8.150 nan 0.000 0.529 67 N N -0.157 118.548 118.700 0.007 0.000 2.669 67 N HA -0.191 4.550 4.740 0.002 0.000 0.266 67 N C 0.027 175.538 175.510 0.003 0.000 1.024 67 N CA 0.868 53.921 53.050 0.005 0.000 0.766 67 N CB -0.984 37.506 38.487 0.005 0.000 0.898 67 N HN 0.820 nan 8.380 nan 0.000 0.548 68 A N 0.920 123.739 122.820 -0.001 0.000 2.470 68 A HA 0.783 5.104 4.320 0.002 0.000 0.271 68 A C -0.696 176.879 177.584 -0.016 0.000 1.269 68 A CA -0.569 51.464 52.037 -0.007 0.000 0.828 68 A CB 1.139 20.133 19.000 -0.010 0.000 1.374 68 A HN 0.326 nan 8.150 nan 0.000 0.454 69 E N -0.129 120.056 120.200 -0.026 0.000 2.244 69 E HA 0.483 4.834 4.350 0.002 0.000 0.260 69 E C -1.524 175.028 176.600 -0.080 0.000 0.884 69 E CA -0.608 55.772 56.400 -0.033 0.000 0.777 69 E CB 2.143 31.837 29.700 -0.012 0.000 1.197 69 E HN 0.309 nan 8.360 nan 0.000 0.416 70 V N 4.566 124.386 119.914 -0.156 0.000 2.546 70 V HA 0.327 4.448 4.120 0.002 0.000 0.284 70 V C -0.187 175.751 176.094 -0.259 0.000 1.050 70 V CA -0.284 61.811 62.300 -0.341 0.000 0.981 70 V CB 0.655 32.033 31.823 -0.741 0.000 0.990 70 V HN 0.554 nan 8.190 nan 0.000 0.474 71 L N 4.697 125.787 121.223 -0.223 0.000 2.446 71 L HA 0.681 5.021 4.340 0.002 0.000 0.268 71 L C -0.048 176.772 176.870 -0.084 0.000 0.975 71 L CA -0.475 54.332 54.840 -0.054 0.000 0.848 71 L CB 1.711 43.768 42.059 -0.004 0.000 1.225 71 L HN 0.686 nan 8.230 nan 0.000 0.410 72 A N 5.027 127.904 122.820 0.095 0.000 2.309 72 A HA 0.879 5.200 4.320 0.002 0.000 0.298 72 A C -0.484 177.157 177.584 0.094 0.000 1.165 72 A CA -0.268 51.872 52.037 0.170 0.000 0.821 72 A CB 0.492 19.762 19.000 0.450 0.000 1.102 72 A HN 0.663 nan 8.150 nan 0.000 0.500 73 I N 1.963 122.424 120.570 -0.183 0.000 2.545 73 I HA 0.567 4.738 4.170 0.002 0.000 0.292 73 I C 0.216 175.933 176.117 -0.667 0.000 1.040 73 I CA -0.300 60.701 61.300 -0.498 0.000 1.068 73 I CB 2.394 39.789 38.000 -1.008 0.000 1.251 73 I HN 0.768 nan 8.210 nan 0.000 0.424 74 S N 3.232 118.532 115.700 -0.667 0.000 2.671 74 S HA 0.451 4.922 4.470 0.002 0.000 0.277 74 S C 0.023 174.395 174.600 -0.380 0.000 1.165 74 S CA -0.576 57.173 58.200 -0.753 0.000 0.822 74 S CB 1.750 64.088 63.200 -1.436 0.000 1.150 74 S HN 0.599 nan 8.310 nan 0.000 0.479 75 V N -1.589 118.158 119.914 -0.278 0.000 3.499 75 V HA 0.351 4.472 4.120 0.002 0.000 0.308 75 V C -0.187 175.837 176.094 -0.117 0.000 1.319 75 V CA -0.146 62.046 62.300 -0.179 0.000 1.194 75 V CB -1.363 30.353 31.823 -0.179 0.000 1.072 75 V HN 0.703 nan 8.190 nan 0.000 0.426 76 D N 2.292 122.643 120.400 -0.082 0.000 2.313 76 D HA 0.270 4.911 4.640 0.002 0.000 0.247 76 D C 0.628 177.034 176.300 0.177 0.000 1.094 76 D CA 0.603 54.635 54.000 0.054 0.000 0.925 76 D CB 1.927 42.759 40.800 0.054 0.000 1.188 76 D HN 0.586 nan 8.370 nan 0.000 0.430 77 S N 1.343 117.228 115.700 0.308 0.000 2.573 77 S HA 0.055 4.526 4.470 0.002 0.000 0.277 77 S C -1.870 172.770 174.600 0.066 0.000 1.346 77 S CA -0.882 57.483 58.200 0.276 0.000 1.034 77 S CB 1.261 64.694 63.200 0.389 0.000 0.879 77 S HN 0.166 nan 8.310 nan 0.000 0.528 78 P HA -0.051 nan 4.420 nan 0.000 0.220 78 P C 1.164 178.212 177.300 -0.421 0.000 1.148 78 P CA 0.959 63.752 63.100 -0.512 0.000 0.803 78 P CB -0.009 31.056 31.700 -1.057 0.000 0.782 79 W N -0.902 120.370 121.300 -0.046 0.000 2.379 79 W HA -0.133 4.528 4.660 0.001 0.000 0.307 79 W C 2.578 179.172 176.519 0.125 0.000 1.200 79 W CA 0.729 58.149 57.345 0.125 0.000 1.297 79 W CB -1.582 27.999 29.460 0.201 0.000 1.140 79 W HN 0.053 nan 8.180 nan 0.000 0.507 80 C N 0.489 120.020 119.300 0.385 0.000 2.446 80 C HA -0.132 4.329 4.460 0.002 0.000 0.277 80 C C 2.772 177.971 174.990 0.349 0.000 1.275 80 C CA 0.858 60.096 59.018 0.367 0.000 1.727 80 C CB -1.266 26.672 27.740 0.330 0.000 2.010 80 C HN 0.202 nan 8.230 nan 0.000 0.486 81 L N 0.845 122.200 121.223 0.220 0.000 2.131 81 L HA -0.097 4.244 4.340 0.002 0.000 0.210 81 L C 2.904 179.854 176.870 0.132 0.000 1.092 81 L CA 1.469 56.427 54.840 0.198 0.000 0.759 81 L CB -0.825 41.295 42.059 0.100 0.000 0.903 81 L HN 0.338 nan 8.230 nan 0.000 0.435 82 K N 1.068 121.511 120.400 0.071 0.000 2.057 82 K HA -0.217 4.104 4.320 0.002 0.000 0.206 82 K C 2.128 178.798 176.600 0.117 0.000 1.050 82 K CA 1.530 57.843 56.287 0.043 0.000 0.935 82 K CB 0.046 32.575 32.500 0.049 0.000 0.715 82 K HN 0.046 nan 8.250 nan 0.000 0.439 83 K N 0.208 120.745 120.400 0.229 0.000 2.103 83 K HA -0.083 4.238 4.320 0.002 0.000 0.204 83 K C 1.990 178.790 176.600 0.332 0.000 1.052 83 K CA 0.851 57.308 56.287 0.284 0.000 0.945 83 K CB -0.675 32.038 32.500 0.355 0.000 0.722 83 K HN 0.042 nan 8.250 nan 0.000 0.443 84 F N 1.917 121.934 119.950 0.112 0.000 2.126 84 F HA -0.109 4.419 4.527 0.001 0.000 0.299 84 F C 1.918 177.593 175.800 -0.207 0.000 1.096 84 F CA 1.839 59.673 58.000 -0.276 0.000 1.255 84 F CB -0.490 38.191 39.000 -0.533 0.000 0.997 84 F HN 0.109 nan 8.300 nan 0.000 0.479 85 K N 0.289 120.516 120.400 -0.288 0.000 1.991 85 K HA -0.223 4.098 4.320 0.002 0.000 0.212 85 K C 1.871 178.297 176.600 -0.290 0.000 1.049 85 K CA 2.151 58.194 56.287 -0.407 0.000 0.932 85 K CB -0.450 31.892 32.500 -0.264 0.000 0.717 85 K HN 0.154 nan 8.250 nan 0.000 0.441 86 D N 0.638 120.963 120.400 -0.124 0.000 2.133 86 D HA -0.240 4.401 4.640 0.002 0.000 0.192 86 D C 1.721 177.987 176.300 -0.057 0.000 1.001 86 D CA 1.380 55.345 54.000 -0.059 0.000 0.844 86 D CB -0.361 40.452 40.800 0.021 0.000 0.944 86 D HN 0.469 nan 8.370 nan 0.000 0.447 87 E N -0.024 120.163 120.200 -0.021 0.000 2.273 87 E HA -0.174 4.177 4.350 0.002 0.000 0.198 87 E C 0.621 177.174 176.600 -0.079 0.000 1.002 87 E CA 0.850 57.262 56.400 0.020 0.000 0.828 87 E CB 0.182 29.989 29.700 0.178 0.000 0.747 87 E HN 0.226 nan 8.360 nan 0.000 0.491 88 N N -0.256 118.319 118.700 -0.209 0.000 2.118 88 N HA 0.069 4.810 4.740 0.002 0.000 0.226 88 N C -0.556 174.835 175.510 -0.197 0.000 1.305 88 N CA -0.150 52.770 53.050 -0.217 0.000 0.890 88 N CB 0.880 39.162 38.487 -0.343 0.000 1.118 88 N HN -0.021 nan 8.380 nan 0.000 0.511 89 R N 1.142 121.532 120.500 -0.183 0.000 3.405 89 R HA -0.146 4.195 4.340 0.002 0.000 0.258 89 R C -0.313 175.873 176.300 -0.190 0.000 1.030 89 R CA 0.344 56.353 56.100 -0.151 0.000 0.691 89 R CB -2.387 27.859 30.300 -0.090 0.000 1.093 89 R HN 0.379 nan 8.270 nan 0.000 0.448 90 L N -0.189 120.846 121.223 -0.312 0.000 2.506 90 L HA 0.045 4.386 4.340 0.002 0.000 0.281 90 L C 1.599 178.275 176.870 -0.323 0.000 1.228 90 L CA 0.781 55.377 54.840 -0.407 0.000 0.850 90 L CB 0.421 42.000 42.059 -0.801 0.000 1.110 90 L HN 0.260 nan 8.230 nan 0.000 0.496 91 A N 3.643 126.360 122.820 -0.172 0.000 2.577 91 A HA 0.387 4.708 4.320 0.002 0.000 0.280 91 A C -0.219 177.404 177.584 0.065 0.000 1.331 91 A CA -0.246 51.771 52.037 -0.034 0.000 0.935 91 A CB -0.484 18.549 19.000 0.054 0.000 1.082 91 A HN 0.581 nan 8.150 nan 0.000 0.525 92 F N -2.779 117.138 119.950 -0.054 0.000 2.662 92 F HA 0.517 5.045 4.527 0.001 0.000 0.312 92 F C -0.734 175.033 175.800 -0.055 0.000 1.113 92 F CA -1.830 56.140 58.000 -0.050 0.000 0.951 92 F CB 0.441 39.409 39.000 -0.053 0.000 1.344 92 F HN -0.121 nan 8.300 nan 0.000 0.462 93 N N 1.593 120.417 118.700 0.206 0.000 2.492 93 N HA 0.301 5.042 4.740 0.002 0.000 0.262 93 N C -1.280 174.332 175.510 0.169 0.000 1.202 93 N CA 0.079 53.190 53.050 0.100 0.000 0.926 93 N CB 1.148 39.684 38.487 0.082 0.000 1.078 93 N HN 0.440 nan 8.380 nan 0.000 0.454 94 L N 3.234 124.482 121.223 0.041 0.000 2.342 94 L HA 0.444 4.785 4.340 0.002 0.000 0.276 94 L C 0.069 176.953 176.870 0.024 0.000 0.997 94 L CA -0.288 54.609 54.840 0.095 0.000 0.838 94 L CB 1.227 43.331 42.059 0.074 0.000 1.224 94 L HN 0.230 nan 8.230 nan 0.000 0.416 95 L N 0.868 122.091 121.223 0.000 0.000 2.379 95 L HA 0.681 5.022 4.340 0.002 0.000 0.269 95 L C 0.550 177.346 176.870 -0.123 0.000 1.084 95 L CA -0.482 54.314 54.840 -0.073 0.000 0.802 95 L CB 1.517 43.527 42.059 -0.081 0.000 1.175 95 L HN 0.609 nan 8.230 nan 0.000 0.448 96 S N -0.142 115.480 115.700 -0.130 0.000 2.456 96 S HA 0.226 4.696 4.470 0.002 0.000 0.316 96 S C -0.400 174.136 174.600 -0.107 0.000 1.089 96 S CA -0.613 57.518 58.200 -0.115 0.000 1.101 96 S CB 1.085 64.239 63.200 -0.077 0.000 0.995 96 S HN 0.679 nan 8.310 nan 0.000 0.468 97 D N 3.781 124.101 120.400 -0.134 0.000 2.895 97 D HA 0.137 4.778 4.640 0.002 0.000 0.258 97 D C 0.844 177.123 176.300 -0.036 0.000 1.311 97 D CA -0.536 53.392 54.000 -0.119 0.000 0.843 97 D CB -0.465 40.215 40.800 -0.200 0.000 1.055 97 D HN 0.723 nan 8.370 nan 0.000 0.486 98 Y N 0.810 121.046 120.300 -0.107 0.000 2.271 98 Y HA -0.270 4.281 4.550 0.002 0.000 0.284 98 Y C 1.043 176.910 175.900 -0.055 0.000 1.189 98 Y CA 1.634 59.694 58.100 -0.067 0.000 1.229 98 Y CB 0.064 38.500 38.460 -0.040 0.000 0.973 98 Y HN 0.156 nan 8.280 nan 0.000 0.537 99 N N 0.454 119.218 118.700 0.106 0.000 2.268 99 N HA 0.056 4.797 4.740 0.002 0.000 0.204 99 N C -0.306 175.176 175.510 -0.047 0.000 1.124 99 N CA 0.329 53.404 53.050 0.041 0.000 0.838 99 N CB 0.062 38.591 38.487 0.069 0.000 0.994 99 N HN 0.269 nan 8.380 nan 0.000 0.489 100 R N 0.604 121.053 120.500 -0.084 0.000 3.322 100 R HA -0.203 4.138 4.340 0.002 0.000 0.253 100 R C 0.396 176.637 176.300 -0.098 0.000 0.987 100 R CA 0.665 56.699 56.100 -0.110 0.000 0.666 100 R CB -1.671 28.538 30.300 -0.151 0.000 1.072 100 R HN 0.469 nan 8.270 nan 0.000 0.447 101 E N -0.664 119.493 120.200 -0.072 0.000 2.206 101 E HA -0.002 4.349 4.350 0.002 0.000 0.195 101 E C 1.514 178.097 176.600 -0.028 0.000 0.935 101 E CA 0.760 57.131 56.400 -0.048 0.000 0.875 101 E CB 0.284 29.967 29.700 -0.028 0.000 0.841 101 E HN 0.190 nan 8.360 nan 0.000 0.477 102 V N 3.034 122.903 119.914 -0.075 0.000 2.427 102 V HA -0.208 3.913 4.120 0.002 0.000 0.248 102 V C 2.507 178.645 176.094 0.074 0.000 1.051 102 V CA 1.653 63.904 62.300 -0.082 0.000 1.048 102 V CB -0.590 30.975 31.823 -0.431 0.000 0.666 102 V HN 0.362 nan 8.190 nan 0.000 0.456 103 I N -2.263 118.346 120.570 0.066 0.000 2.756 103 I HA -0.122 4.049 4.170 0.002 0.000 0.262 103 I C 2.196 178.413 176.117 0.168 0.000 1.225 103 I CA 1.571 62.960 61.300 0.148 0.000 1.472 103 I CB -0.477 37.603 38.000 0.133 0.000 1.094 103 I HN 0.164 nan 8.210 nan 0.000 0.454 104 K N 0.398 120.834 120.400 0.060 0.000 2.186 104 K HA 0.062 4.383 4.320 0.002 0.000 0.202 104 K C 1.941 178.606 176.600 0.108 0.000 1.052 104 K CA 0.674 56.986 56.287 0.041 0.000 0.965 104 K CB 0.060 32.514 32.500 -0.077 0.000 0.746 104 K HN 0.191 nan 8.250 nan 0.000 0.457 105 L N -0.213 121.078 121.223 0.114 0.000 2.007 105 L HA -0.128 4.213 4.340 0.002 0.000 0.205 105 L C 1.755 178.669 176.870 0.073 0.000 1.073 105 L CA 1.754 56.651 54.840 0.096 0.000 0.744 105 L CB -0.748 41.396 42.059 0.142 0.000 0.898 105 L HN 0.126 nan 8.230 nan 0.000 0.435 106 Y N -0.226 120.057 120.300 -0.028 0.000 2.553 106 Y HA 0.017 4.568 4.550 0.001 0.000 0.303 106 Y C 0.932 176.801 175.900 -0.051 0.000 1.194 106 Y CA -0.171 57.875 58.100 -0.089 0.000 1.305 106 Y CB -1.048 37.195 38.460 -0.361 0.000 1.045 106 Y HN 0.331 nan 8.280 nan 0.000 0.514 107 N N 0.275 119.057 118.700 0.137 0.000 2.669 107 N HA -0.178 4.563 4.740 0.002 0.000 0.266 107 N C -1.081 174.412 175.510 -0.029 0.000 1.024 107 N CA 0.907 54.017 53.050 0.101 0.000 0.766 107 N CB -0.871 37.637 38.487 0.036 0.000 0.898 107 N HN 0.142 nan 8.380 nan 0.000 0.548 108 V N -0.453 119.449 119.914 -0.020 0.000 2.405 108 V HA 0.591 4.712 4.120 0.002 0.000 0.253 108 V C -0.484 175.567 176.094 -0.071 0.000 0.963 108 V CA -0.646 61.556 62.300 -0.164 0.000 1.003 108 V CB -0.637 30.986 31.823 -0.333 0.000 1.251 108 V HN 0.348 nan 8.190 nan 0.000 0.520 109 Y N -1.395 118.817 120.300 -0.147 0.000 2.581 109 Y HA 0.780 5.331 4.550 0.002 0.000 0.345 109 Y C -0.658 175.137 175.900 -0.175 0.000 1.036 109 Y CA -1.356 56.677 58.100 -0.111 0.000 1.042 109 Y CB 1.434 39.867 38.460 -0.046 0.000 1.289 109 Y HN 0.304 nan 8.280 nan 0.000 0.471 110 H N 1.582 120.750 119.070 0.164 0.000 2.463 110 H HA 0.195 4.751 4.556 0.001 0.000 0.332 110 H C 0.157 175.615 175.328 0.217 0.000 1.127 110 H CA -0.255 55.840 56.048 0.080 0.000 1.238 110 H CB 2.289 32.080 29.762 0.048 0.000 1.478 110 H HN 0.938 nan 8.280 nan 0.000 0.499 111 E N 1.279 121.641 120.200 0.270 0.000 2.072 111 E HA -0.112 4.239 4.350 0.002 0.000 0.191 111 E C -0.130 176.564 176.600 0.156 0.000 0.985 111 E CA 1.240 57.780 56.400 0.234 0.000 0.801 111 E CB 0.335 30.123 29.700 0.146 0.000 0.750 111 E HN 0.668 nan 8.360 nan 0.000 0.452 112 D N -2.469 118.011 120.400 0.133 0.000 2.609 112 D HA 0.326 4.967 4.640 0.002 0.000 0.239 112 D C -0.886 175.424 176.300 0.018 0.000 1.229 112 D CA -0.681 53.357 54.000 0.064 0.000 0.808 112 D CB 0.882 41.705 40.800 0.038 0.000 1.448 112 D HN 0.004 nan 8.370 nan 0.000 0.433 113 L N 1.045 122.251 121.223 -0.028 0.000 2.825 113 L HA 0.524 4.865 4.340 0.002 0.000 0.222 113 L C 0.182 177.013 176.870 -0.065 0.000 1.823 113 L CA -0.161 54.616 54.840 -0.105 0.000 2.706 113 L CB 0.104 42.093 42.059 -0.117 0.000 2.541 113 L HN 0.370 nan 8.230 nan 0.000 0.690 114 K N 1.108 121.477 120.400 -0.052 0.000 2.836 114 K HA 0.312 4.633 4.320 0.002 0.000 0.236 114 K C 0.436 177.025 176.600 -0.018 0.000 1.015 114 K CA 0.747 57.016 56.287 -0.030 0.000 1.194 114 K CB -0.671 31.817 32.500 -0.020 0.000 1.002 114 K HN 0.803 nan 8.250 nan 0.000 0.479 115 G N 0.505 109.295 108.800 -0.017 0.000 2.179 115 G HA2 -0.221 3.739 3.960 0.002 0.000 0.220 115 G HA3 -0.221 3.739 3.960 0.002 0.000 0.220 115 G C -0.003 174.892 174.900 -0.009 0.000 0.990 115 G CA -0.535 44.559 45.100 -0.009 0.000 0.646 115 G HN 0.291 nan 8.290 nan 0.000 0.517 116 L N 1.438 122.654 121.223 -0.012 0.000 2.260 116 L HA 0.506 4.847 4.340 0.002 0.000 0.289 116 L C 0.870 177.738 176.870 -0.003 0.000 1.057 116 L CA -0.634 54.199 54.840 -0.013 0.000 0.811 116 L CB 0.996 43.045 42.059 -0.016 0.000 1.184 116 L HN 0.035 nan 8.230 nan 0.000 0.429 120 A N 5.708 128.590 122.820 0.103 0.000 2.491 120 A HA 0.509 4.830 4.320 0.002 0.000 0.261 120 A C 0.377 178.071 177.584 0.184 0.000 1.101 120 A CA 0.130 52.257 52.037 0.149 0.000 0.772 120 A CB -0.091 18.994 19.000 0.141 0.000 1.043 120 A HN 0.844 nan 8.150 nan 0.000 0.501 121 K N 1.167 121.630 120.400 0.105 0.000 2.156 121 K HA 0.179 4.500 4.320 0.002 0.000 0.242 121 K C 0.439 177.128 176.600 0.148 0.000 1.033 121 K CA -0.279 56.049 56.287 0.069 0.000 0.878 121 K CB 0.481 32.817 32.500 -0.274 0.000 1.057 121 K HN 0.695 nan 8.250 nan 0.000 0.505 122 R N 0.531 121.123 120.500 0.153 0.000 2.220 122 R HA 0.283 4.624 4.340 0.002 0.000 0.340 122 R C -1.268 175.126 176.300 0.157 0.000 1.076 122 R CA -0.061 56.189 56.100 0.250 0.000 0.920 122 R CB 0.243 30.729 30.300 0.310 0.000 1.062 122 R HN 0.643 nan 8.270 nan 0.000 0.469 123 A N 3.271 126.264 122.820 0.289 0.000 2.469 123 A HA 0.712 5.033 4.320 0.002 0.000 0.299 123 A C -1.353 176.551 177.584 0.533 0.000 1.098 123 A CA -0.646 51.565 52.037 0.289 0.000 0.737 123 A CB 2.130 21.210 19.000 0.132 0.000 1.312 123 A HN 0.430 nan 8.150 nan 0.000 0.414 124 V N 1.112 121.336 119.914 0.517 0.000 2.686 124 V HA 0.654 4.775 4.120 0.002 0.000 0.306 124 V C -1.552 174.774 176.094 0.387 0.000 1.065 124 V CA -0.307 62.260 62.300 0.445 0.000 0.894 124 V CB 1.444 33.384 31.823 0.195 0.000 1.004 124 V HN 0.731 nan 8.190 nan 0.000 0.424 125 F N 3.981 124.028 119.950 0.162 0.000 2.563 125 F HA 0.671 5.199 4.527 0.002 0.000 0.316 125 F C 0.064 175.943 175.800 0.132 0.000 1.076 125 F CA -1.213 56.907 58.000 0.199 0.000 0.921 125 F CB 2.075 41.235 39.000 0.267 0.000 1.209 125 F HN 0.215 nan 8.300 nan 0.000 0.462 126 I N 3.360 124.136 120.570 0.344 0.000 2.668 126 I HA 0.235 4.406 4.170 0.002 0.000 0.276 126 I C -0.982 175.271 176.117 0.226 0.000 1.139 126 I CA -0.519 60.912 61.300 0.219 0.000 1.133 126 I CB 0.970 39.076 38.000 0.176 0.000 1.327 126 I HN 0.164 nan 8.210 nan 0.000 0.520 127 V N 5.770 125.823 119.914 0.232 0.000 2.470 127 V HA 0.123 4.244 4.120 0.002 0.000 0.276 127 V C 0.823 176.979 176.094 0.104 0.000 1.040 127 V CA -0.291 62.126 62.300 0.194 0.000 1.008 127 V CB 0.692 32.650 31.823 0.226 0.000 0.990 127 V HN 0.561 nan 8.190 nan 0.000 0.477 128 K N 5.921 126.365 120.400 0.073 0.000 2.258 128 K HA 0.190 4.511 4.320 0.002 0.000 0.264 128 K C -1.536 175.055 176.600 -0.015 0.000 1.007 128 K CA -1.421 54.884 56.287 0.030 0.000 0.941 128 K CB 0.728 33.243 32.500 0.025 0.000 0.966 128 K HN 0.309 nan 8.250 nan 0.000 0.480 129 P HA -0.205 nan 4.420 nan 0.000 0.219 129 P C -0.081 177.154 177.300 -0.107 0.000 1.144 129 P CA 1.338 64.402 63.100 -0.060 0.000 0.806 129 P CB 0.127 31.804 31.700 -0.038 0.000 0.771 130 D N -2.406 117.940 120.400 -0.090 0.000 2.328 130 D HA 0.087 4.728 4.640 0.002 0.000 0.226 130 D C 1.462 177.662 176.300 -0.167 0.000 1.066 130 D CA 0.780 54.713 54.000 -0.111 0.000 0.861 130 D CB -0.430 40.334 40.800 -0.060 0.000 0.912 130 D HN 0.200 nan 8.370 nan 0.000 0.521 131 G N 1.600 110.279 108.800 -0.201 0.000 2.159 131 G HA2 -0.278 3.683 3.960 0.002 0.000 0.256 131 G HA3 -0.278 3.683 3.960 0.002 0.000 0.256 131 G C 0.524 175.406 174.900 -0.030 0.000 0.977 131 G CA 0.612 45.571 45.100 -0.236 0.000 0.652 131 G HN 0.599 nan 8.290 nan 0.000 0.531 132 T N -1.511 113.043 114.554 0.001 0.000 2.907 132 T HA 0.701 5.052 4.350 0.002 0.000 0.284 132 T C 0.382 175.142 174.700 0.100 0.000 1.004 132 T CA -0.338 61.791 62.100 0.049 0.000 1.063 132 T CB 2.624 71.509 68.868 0.029 0.000 0.992 132 T HN 0.764 nan 8.240 nan 0.000 0.483 133 V N 1.971 121.966 119.914 0.135 0.000 2.732 133 V HA 0.589 4.710 4.120 0.002 0.000 0.297 133 V C 1.053 177.230 176.094 0.138 0.000 1.060 133 V CA -0.004 62.412 62.300 0.194 0.000 1.038 133 V CB 0.896 32.861 31.823 0.236 0.000 1.003 133 V HN 1.231 nan 8.190 nan 0.000 0.481 134 A N 3.319 126.237 122.820 0.164 0.000 2.704 134 A HA 0.478 4.799 4.320 0.002 0.000 0.260 134 A C -0.380 177.299 177.584 0.159 0.000 1.144 134 A CA 0.085 52.196 52.037 0.124 0.000 0.985 134 A CB 0.399 19.469 19.000 0.117 0.000 1.256 134 A HN 0.753 nan 8.150 nan 0.000 0.598 135 Y N -0.335 119.983 120.300 0.031 0.000 2.275 135 Y HA 0.408 4.959 4.550 0.001 0.000 0.319 135 Y C -0.882 174.938 175.900 -0.134 0.000 1.204 135 Y CA -1.001 57.093 58.100 -0.010 0.000 1.136 135 Y CB 1.166 39.644 38.460 0.029 0.000 1.228 135 Y HN 0.034 nan 8.280 nan 0.000 0.413 136 K N 6.201 126.607 120.400 0.010 0.000 2.679 136 K HA 0.175 4.496 4.320 0.002 0.000 0.188 136 K C -1.621 174.896 176.600 -0.139 0.000 1.055 136 K CA -0.476 55.604 56.287 -0.345 0.000 1.006 136 K CB 0.448 32.736 32.500 -0.355 0.000 1.317 136 K HN 0.631 nan 8.250 nan 0.000 0.584 137 W N 4.405 125.644 121.300 -0.101 0.000 2.342 137 W HA 0.341 5.001 4.660 0.001 0.000 0.310 137 W C -1.236 175.231 176.519 -0.087 0.000 1.128 137 W CA -0.321 57.019 57.345 -0.008 0.000 1.322 137 W CB 0.654 30.225 29.460 0.184 0.000 1.251 137 W HN -0.015 nan 8.180 nan 0.000 0.439 138 V N 6.422 125.977 119.914 -0.599 0.000 2.638 138 V HA 0.462 4.583 4.120 0.002 0.000 0.306 138 V C -0.083 175.563 176.094 -0.748 0.000 1.052 138 V CA -0.789 61.153 62.300 -0.597 0.000 0.885 138 V CB 1.757 33.379 31.823 -0.335 0.000 0.999 138 V HN 0.463 nan 8.190 nan 0.000 0.424 139 T N 1.227 115.334 114.554 -0.744 0.000 2.912 139 T HA 0.429 4.780 4.350 0.002 0.000 0.288 139 T C 0.099 174.635 174.700 -0.273 0.000 1.030 139 T CA -0.386 61.403 62.100 -0.518 0.000 1.020 139 T CB 1.644 70.191 68.868 -0.535 0.000 1.056 139 T HN 0.722 nan 8.240 nan 0.000 0.480 140 D N 1.924 122.229 120.400 -0.159 0.000 2.349 140 D HA 0.169 4.810 4.640 0.002 0.000 0.214 140 D C 0.302 176.669 176.300 0.110 0.000 1.063 140 D CA 0.274 54.238 54.000 -0.060 0.000 0.847 140 D CB 0.181 40.944 40.800 -0.062 0.000 0.933 140 D HN 0.542 nan 8.370 nan 0.000 0.513 141 N N 0.492 119.229 118.700 0.062 0.000 2.518 141 N HA 0.146 4.887 4.740 0.002 0.000 0.254 141 N C -2.171 173.407 175.510 0.114 0.000 0.979 141 N CA -2.022 51.081 53.050 0.088 0.000 0.930 141 N CB 1.674 40.197 38.487 0.060 0.000 1.152 141 N HN -0.305 nan 8.380 nan 0.000 0.505 142 P HA -0.140 nan 4.420 nan 0.000 0.224 142 P C 0.751 178.144 177.300 0.155 0.000 1.142 142 P CA 0.965 64.156 63.100 0.152 0.000 0.778 142 P CB 0.246 31.985 31.700 0.066 0.000 0.764 143 L N -2.518 118.782 121.223 0.129 0.000 2.341 143 L HA 0.039 4.380 4.340 0.002 0.000 0.214 143 L C 0.622 177.604 176.870 0.186 0.000 1.115 143 L CA 0.151 55.074 54.840 0.138 0.000 0.820 143 L CB -0.663 41.455 42.059 0.099 0.000 0.944 143 L HN -0.067 nan 8.230 nan 0.000 0.452 144 N N 1.555 120.383 118.700 0.213 0.000 2.492 144 N HA 0.089 4.830 4.740 0.002 0.000 0.262 144 N C -0.249 175.551 175.510 0.483 0.000 1.202 144 N CA 0.434 53.671 53.050 0.312 0.000 0.926 144 N CB 0.534 39.199 38.487 0.297 0.000 1.078 144 N HN 0.162 nan 8.380 nan 0.000 0.454 145 E N 1.796 122.247 120.200 0.418 0.000 2.191 145 E HA 0.352 4.703 4.350 0.002 0.000 0.274 145 E C -2.078 174.382 176.600 -0.232 0.000 0.948 145 E CA -1.814 54.762 56.400 0.293 0.000 0.802 145 E CB 1.556 31.488 29.700 0.388 0.000 1.137 145 E HN 0.416 nan 8.360 nan 0.000 0.397 146 P HA -0.033 nan 4.420 nan 0.000 0.273 146 P C -0.381 176.244 177.300 -1.126 0.000 1.250 146 P CA -0.186 61.689 63.100 -2.043 0.000 0.793 146 P CB 0.609 31.340 31.700 -1.614 0.000 1.011 147 D N 0.061 119.940 120.400 -0.869 0.000 2.688 147 D HA 0.012 4.653 4.640 0.002 0.000 0.228 147 D C 0.897 177.017 176.300 -0.299 0.000 1.116 147 D CA -0.295 53.486 54.000 -0.365 0.000 1.023 147 D CB -0.899 39.787 40.800 -0.191 0.000 1.100 147 D HN 0.151 nan 8.370 nan 0.000 0.487 148 Y N 0.659 120.761 120.300 -0.330 0.000 2.215 148 Y HA -0.293 4.258 4.550 0.001 0.000 0.282 148 Y C 1.799 177.567 175.900 -0.220 0.000 1.207 148 Y CA 1.633 59.520 58.100 -0.355 0.000 1.196 148 Y CB -0.256 37.953 38.460 -0.418 0.000 0.969 148 Y HN 0.317 nan 8.280 nan 0.000 0.528 149 D N -0.805 119.595 120.400 0.001 0.000 2.137 149 D HA -0.122 4.519 4.640 0.002 0.000 0.202 149 D C 2.005 178.304 176.300 -0.001 0.000 0.970 149 D CA 1.283 55.279 54.000 -0.006 0.000 0.837 149 D CB -0.256 40.542 40.800 -0.004 0.000 0.981 149 D HN 0.417 nan 8.370 nan 0.000 0.475 150 E N 0.567 120.770 120.200 0.005 0.000 2.150 150 E HA -0.127 4.224 4.350 0.002 0.000 0.193 150 E C 1.855 178.511 176.600 0.094 0.000 0.985 150 E CA 0.514 56.951 56.400 0.063 0.000 0.814 150 E CB 0.240 29.999 29.700 0.098 0.000 0.752 150 E HN 0.048 nan 8.360 nan 0.000 0.466 151 V N 0.616 120.515 119.914 -0.025 0.000 2.287 151 V HA -0.274 3.847 4.120 0.002 0.000 0.248 151 V C 2.416 178.488 176.094 -0.037 0.000 1.053 151 V CA 1.600 63.809 62.300 -0.151 0.000 1.027 151 V CB -0.518 31.167 31.823 -0.229 0.000 0.646 151 V HN 0.202 nan 8.190 nan 0.000 0.447 152 V N 1.320 121.231 119.914 -0.005 0.000 2.427 152 V HA -0.226 3.895 4.120 0.002 0.000 0.248 152 V C 2.652 178.762 176.094 0.026 0.000 1.051 152 V CA 2.333 64.643 62.300 0.016 0.000 1.048 152 V CB -0.942 30.891 31.823 0.016 0.000 0.666 152 V HN 0.715 nan 8.190 nan 0.000 0.456 153 R N 0.465 120.985 120.500 0.033 0.000 2.090 153 R HA -0.046 4.295 4.340 0.002 0.000 0.228 153 R C 1.644 177.978 176.300 0.057 0.000 1.110 153 R CA 1.274 57.397 56.100 0.038 0.000 0.973 153 R CB -0.429 29.891 30.300 0.033 0.000 0.869 153 R HN 0.327 nan 8.270 nan 0.000 0.440 154 E N 0.594 120.852 120.200 0.096 0.000 2.485 154 E HA 0.057 4.408 4.350 0.002 0.000 0.194 154 E C 0.979 177.651 176.600 0.120 0.000 1.098 154 E CA 0.617 57.098 56.400 0.136 0.000 0.878 154 E CB 0.939 30.805 29.700 0.278 0.000 0.939 154 E HN 0.556 nan 8.360 nan 0.000 0.503 155 A N 0.783 123.647 122.820 0.072 0.000 1.938 155 A HA -0.021 4.300 4.320 0.002 0.000 0.207 155 A C 1.778 179.386 177.584 0.040 0.000 1.292 155 A CA 0.243 52.310 52.037 0.051 0.000 0.700 155 A CB -0.129 18.887 19.000 0.027 0.000 0.947 155 A HN 0.120 nan 8.150 nan 0.000 0.476 156 N N 0.523 119.243 118.700 0.032 0.000 2.364 156 N HA -0.108 4.633 4.740 0.002 0.000 0.183 156 N C 1.229 176.755 175.510 0.026 0.000 1.022 156 N CA 1.027 54.092 53.050 0.024 0.000 0.883 156 N CB -0.280 38.219 38.487 0.020 0.000 0.965 156 N HN 0.486 nan 8.380 nan 0.000 0.438 157 K N 0.421 120.842 120.400 0.035 0.000 2.630 157 K HA 0.154 4.475 4.320 0.002 0.000 0.204 157 K C 0.323 176.943 176.600 0.034 0.000 1.024 157 K CA 0.310 56.616 56.287 0.033 0.000 1.157 157 K CB 0.010 32.533 32.500 0.038 0.000 0.899 157 K HN 0.241 nan 8.250 nan 0.000 0.501 158 I N -2.026 118.564 120.570 0.033 0.000 5.080 158 I HA 0.030 4.201 4.170 0.002 0.000 0.356 158 I C 1.278 177.408 176.117 0.021 0.000 1.231 158 I CA 0.139 61.457 61.300 0.031 0.000 1.458 158 I CB 0.745 38.772 38.000 0.044 0.000 1.672 158 I HN 0.008 nan 8.210 nan 0.000 0.568 159 A N 0.771 123.603 122.820 0.020 0.000 2.030 159 A HA 0.274 4.595 4.320 0.002 0.000 0.215 159 A C 2.143 179.733 177.584 0.011 0.000 1.164 159 A CA 1.342 53.387 52.037 0.013 0.000 0.697 159 A CB -0.588 18.420 19.000 0.013 0.000 0.827 159 A HN 0.356 nan 8.150 nan 0.000 0.457 160 G N -0.358 108.449 108.800 0.012 0.000 2.426 160 G HA2 -0.088 3.872 3.960 0.002 0.000 0.214 160 G HA3 -0.088 3.872 3.960 0.002 0.000 0.214 160 G C 1.196 176.100 174.900 0.008 0.000 1.156 160 G CA 0.662 45.768 45.100 0.009 0.000 0.802 160 G HN 0.578 nan 8.290 nan 0.000 0.534 161 E N -0.051 120.154 120.200 0.009 0.000 2.396 161 E HA -0.060 4.291 4.350 0.002 0.000 0.200 161 E C 2.158 178.761 176.600 0.004 0.000 1.023 161 E CA 0.312 56.716 56.400 0.007 0.000 0.857 161 E CB -0.070 29.636 29.700 0.010 0.000 0.775 161 E HN 0.467 nan 8.360 nan 0.000 0.525 162 L N -0.376 120.850 121.223 0.004 0.000 2.262 162 L HA 0.055 4.396 4.340 0.002 0.000 0.197 162 L C 1.283 178.153 176.870 0.001 0.000 1.073 162 L CA 0.075 54.916 54.840 0.001 0.000 0.800 162 L CB -0.235 41.825 42.059 0.001 0.000 0.987 162 L HN -0.098 nan 8.230 nan 0.000 0.470 163 V N 0.000 119.915 119.914 0.002 0.000 2.409 163 V HA 0.000 4.121 4.120 0.002 0.000 0.244 163 V CA 0.000 62.301 62.300 0.002 0.000 1.235 163 V CB 0.000 31.825 31.823 0.003 0.000 1.184 163 V HN 0.000 nan 8.190 nan 0.000 0.556