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 2cvq_1_A DATA FIRST_RESID 0 DATA SEQUENCE MKAPVRVAVT GAAGQIGYSL LFRIAAGEML GKDQPVILQL LEIPQAMKAL DATA SEQUENCE EGVVMELEDC AFPLLAGLEA TDDPKVAFKD ADYALLVGAA PRKAGMERRD DATA SEQUENCE LLQVNGKIFT EQGRALAEVA KKDVKVLVVG NPANTNALIA YKNAPGLNPR DATA SEQUENCE NFTAMTRLDH NRAKAQLAKK TGTGVDRIRR MTVWGNHSST MFPDLFHAEV DATA SEQUENCE DXXXXGRPAL ELVXDMEWYE KVFIPTVAQR GAAIIQARGA SSAASAANAA DATA SEQUENCE IEHIRDWALG TPEGDWVSMA VPSQGEXYGI PEGIVYSFPV TAKDGAYRVV DATA SEQUENCE EGLEINEFAR KRMEITAQEL LDEMEQVKAL GLI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.300 176.300 0.001 0.000 1.140 0 M CA 0.000 55.301 55.300 0.001 0.000 0.988 0 M CB 0.000 32.602 32.600 0.003 0.000 1.302 1 K N 1.140 121.540 120.400 -0.001 0.000 2.276 1 K HA 0.596 4.916 4.320 0.001 0.000 0.259 1 K C 0.556 177.157 176.600 0.001 0.000 1.001 1 K CA -0.205 56.082 56.287 0.000 0.000 0.927 1 K CB 0.614 33.114 32.500 0.000 0.000 0.969 1 K HN 0.746 nan 8.250 nan 0.000 0.490 2 A N 3.211 126.032 122.820 0.001 0.000 2.483 2 A HA 0.192 4.513 4.320 0.001 0.000 0.238 2 A C -2.155 175.431 177.584 0.005 0.000 1.070 2 A CA -1.087 50.951 52.037 0.002 0.000 0.770 2 A CB -0.452 18.548 19.000 -0.000 0.000 1.008 2 A HN 0.402 nan 8.150 nan 0.000 0.497 3 P HA 0.253 nan 4.420 nan 0.000 0.266 3 P C -0.450 176.859 177.300 0.016 0.000 1.195 3 P CA 0.011 63.115 63.100 0.007 0.000 0.768 3 P CB 0.598 32.301 31.700 0.005 0.000 0.838 4 V N 0.866 120.798 119.914 0.029 0.000 2.667 4 V HA 0.593 4.713 4.120 0.001 0.000 0.308 4 V C -0.103 176.029 176.094 0.062 0.000 1.048 4 V CA -1.092 61.245 62.300 0.061 0.000 0.928 4 V CB 2.005 33.915 31.823 0.146 0.000 1.004 4 V HN 0.294 nan 8.190 nan 0.000 0.444 5 R N 2.306 122.845 120.500 0.065 0.000 2.229 5 R HA 0.691 5.031 4.340 0.001 0.000 0.328 5 R C -1.182 175.181 176.300 0.104 0.000 1.009 5 R CA -0.499 55.637 56.100 0.060 0.000 0.864 5 R CB 1.786 32.110 30.300 0.039 0.000 1.085 5 R HN 0.687 nan 8.270 nan 0.000 0.453 6 V N 3.069 123.033 119.914 0.083 0.000 2.328 6 V HA 0.432 4.552 4.120 0.001 0.000 0.278 6 V C 0.073 176.215 176.094 0.080 0.000 1.021 6 V CA -0.762 61.595 62.300 0.095 0.000 0.838 6 V CB 1.399 33.232 31.823 0.016 0.000 0.999 6 V HN 0.880 nan 8.190 nan 0.000 0.447 7 A N 5.259 128.158 122.820 0.132 0.000 2.301 7 A HA 0.852 5.172 4.320 0.001 0.000 0.312 7 A C -0.623 177.054 177.584 0.155 0.000 1.182 7 A CA -0.437 51.700 52.037 0.167 0.000 0.826 7 A CB 1.161 20.385 19.000 0.374 0.000 1.134 7 A HN 0.698 nan 8.150 nan 0.000 0.501 8 V N 2.388 122.361 119.914 0.099 0.000 2.623 8 V HA 0.526 4.646 4.120 0.001 0.000 0.304 8 V C 0.431 176.560 176.094 0.059 0.000 1.054 8 V CA -0.198 62.152 62.300 0.082 0.000 0.882 8 V CB 1.827 33.669 31.823 0.031 0.000 1.002 8 V HN 1.157 nan 8.190 nan 0.000 0.424 9 T N 0.311 114.916 114.554 0.085 0.000 2.862 9 T HA 0.604 4.954 4.350 0.001 0.000 0.276 9 T C 1.142 175.861 174.700 0.032 0.000 0.974 9 T CA 0.242 62.365 62.100 0.037 0.000 0.966 9 T CB 1.430 70.333 68.868 0.058 0.000 1.072 9 T HN 2.088 nan 8.240 nan 0.000 0.538 10 G N -0.007 108.799 108.800 0.011 0.000 2.296 10 G HA2 -0.150 3.810 3.960 0.001 0.000 0.282 10 G HA3 -0.150 3.810 3.960 0.001 0.000 0.282 10 G C 1.112 176.032 174.900 0.034 0.000 1.014 10 G CA 0.440 45.553 45.100 0.022 0.000 0.812 10 G HN 1.537 nan 8.290 nan 0.000 0.508 11 A N -0.607 122.227 122.820 0.023 0.000 2.042 11 A HA 0.207 4.528 4.320 0.001 0.000 0.222 11 A C 2.601 180.221 177.584 0.060 0.000 1.167 11 A CA 2.230 54.285 52.037 0.031 0.000 0.649 11 A CB -0.368 18.635 19.000 0.004 0.000 0.809 11 A HN 1.846 nan 8.150 nan 0.000 0.457 12 A N -0.886 121.966 122.820 0.052 0.000 2.275 12 A HA 0.505 4.825 4.320 0.001 0.000 0.212 12 A C 1.321 178.944 177.584 0.064 0.000 1.201 12 A CA 0.687 52.764 52.037 0.066 0.000 0.843 12 A CB -0.647 18.374 19.000 0.034 0.000 0.873 12 A HN 0.681 nan 8.150 nan 0.000 0.492 13 G N -1.484 107.357 108.800 0.068 0.000 2.563 13 G HA2 0.319 4.280 3.960 0.001 0.000 0.283 13 G HA3 0.319 4.280 3.960 0.001 0.000 0.283 13 G C 0.536 175.497 174.900 0.101 0.000 1.309 13 G CA -0.123 45.014 45.100 0.062 0.000 1.022 13 G HN 0.379 nan 8.290 nan 0.000 0.501 14 Q N -1.080 118.770 119.800 0.083 0.000 2.050 14 Q HA -0.086 4.254 4.340 0.001 0.000 0.202 14 Q C 2.588 178.681 176.000 0.155 0.000 0.980 14 Q CA 1.211 57.083 55.803 0.115 0.000 0.840 14 Q CB -0.155 28.628 28.738 0.074 0.000 0.898 14 Q HN 0.569 nan 8.270 nan 0.000 0.424 15 I N 0.557 121.194 120.570 0.113 0.000 2.226 15 I HA -0.203 3.967 4.170 0.001 0.000 0.245 15 I C 2.366 178.557 176.117 0.123 0.000 1.100 15 I CA 1.147 62.509 61.300 0.103 0.000 1.374 15 I CB -0.695 37.348 38.000 0.072 0.000 1.057 15 I HN 0.316 nan 8.210 nan 0.000 0.413 16 G N -0.093 108.783 108.800 0.128 0.000 2.440 16 G HA2 -0.335 3.625 3.960 0.001 0.000 0.218 16 G HA3 -0.335 3.625 3.960 0.001 0.000 0.218 16 G C 1.622 176.642 174.900 0.201 0.000 1.154 16 G CA 0.612 45.786 45.100 0.124 0.000 0.767 16 G HN 0.324 nan 8.290 nan 0.000 0.552 17 Y N 1.644 122.028 120.300 0.140 0.000 2.333 17 Y HA -0.030 4.521 4.550 0.001 0.000 0.290 17 Y C 2.762 178.839 175.900 0.295 0.000 1.144 17 Y CA 1.433 59.685 58.100 0.253 0.000 1.228 17 Y CB 0.148 38.708 38.460 0.167 0.000 0.985 17 Y HN 0.214 nan 8.280 nan 0.000 0.542 18 S N -0.877 114.942 115.700 0.198 0.000 2.535 18 S HA 0.058 4.528 4.470 0.001 0.000 0.214 18 S C 1.497 176.161 174.600 0.106 0.000 0.980 18 S CA 0.358 58.623 58.200 0.109 0.000 0.907 18 S CB 0.104 63.366 63.200 0.104 0.000 0.790 18 S HN 0.383 nan 8.310 nan 0.000 0.510 19 L N 1.082 122.368 121.223 0.106 0.000 2.262 19 L HA 0.367 4.707 4.340 0.001 0.000 0.197 19 L C 1.683 178.551 176.870 -0.004 0.000 1.073 19 L CA 1.199 56.068 54.840 0.049 0.000 0.800 19 L CB -0.474 41.606 42.059 0.035 0.000 0.987 19 L HN 0.180 nan 8.230 nan 0.000 0.470 20 L N -0.855 120.329 121.223 -0.066 0.000 2.043 20 L HA -0.246 4.095 4.340 0.001 0.000 0.212 20 L C 2.481 179.138 176.870 -0.354 0.000 1.075 20 L CA 1.631 56.317 54.840 -0.256 0.000 0.752 20 L CB -0.826 40.987 42.059 -0.409 0.000 0.891 20 L HN 0.221 nan 8.230 nan 0.000 0.432 21 F N -0.041 119.866 119.950 -0.072 0.000 2.146 21 F HA -0.123 4.403 4.527 -0.001 0.000 0.298 21 F C 2.731 178.407 175.800 -0.207 0.000 1.096 21 F CA 1.060 59.038 58.000 -0.036 0.000 1.275 21 F CB -0.522 38.519 39.000 0.068 0.000 1.008 21 F HN -0.108 nan 8.300 nan 0.000 0.480 22 R N 0.194 120.712 120.500 0.028 0.000 2.115 22 R HA -0.054 4.287 4.340 0.001 0.000 0.230 22 R C 2.202 178.400 176.300 -0.170 0.000 1.111 22 R CA 1.174 57.239 56.100 -0.059 0.000 0.976 22 R CB -0.484 29.812 30.300 -0.007 0.000 0.870 22 R HN 0.336 nan 8.270 nan 0.000 0.445 23 I N 0.616 121.076 120.570 -0.184 0.000 2.202 23 I HA -0.223 3.947 4.170 0.001 0.000 0.242 23 I C 2.498 178.430 176.117 -0.309 0.000 1.091 23 I CA 1.202 62.377 61.300 -0.208 0.000 1.368 23 I CB -0.405 37.490 38.000 -0.175 0.000 1.058 23 I HN 0.164 nan 8.210 nan 0.000 0.410 24 A N 0.596 123.146 122.820 -0.450 0.000 2.070 24 A HA -0.070 4.251 4.320 0.001 0.000 0.220 24 A C 2.329 179.357 177.584 -0.928 0.000 1.159 24 A CA 1.620 53.271 52.037 -0.644 0.000 0.656 24 A CB -0.578 17.983 19.000 -0.732 0.000 0.800 24 A HN 0.457 nan 8.150 nan 0.000 0.453 25 A N -1.952 120.334 122.820 -0.890 0.000 2.208 25 A HA 0.413 4.733 4.320 0.001 0.000 0.209 25 A C 1.762 179.206 177.584 -0.233 0.000 1.161 25 A CA 1.197 52.898 52.037 -0.559 0.000 0.782 25 A CB -0.713 18.120 19.000 -0.277 0.000 0.816 25 A HN 1.822 nan 8.150 nan 0.000 0.477 26 G N -0.844 107.819 108.800 -0.227 0.000 2.141 26 G HA2 -0.207 3.754 3.960 0.001 0.000 0.231 26 G HA3 -0.207 3.754 3.960 0.001 0.000 0.231 26 G C 0.555 175.392 174.900 -0.105 0.000 0.984 26 G CA 0.453 45.470 45.100 -0.138 0.000 0.660 26 G HN 0.389 nan 8.290 nan 0.000 0.525 27 E N -0.719 119.415 120.200 -0.110 0.000 2.347 27 E HA 0.079 4.429 4.350 0.001 0.000 0.196 27 E C 2.279 178.835 176.600 -0.073 0.000 1.008 27 E CA 1.083 57.440 56.400 -0.072 0.000 0.852 27 E CB -0.007 29.659 29.700 -0.056 0.000 0.783 27 E HN 0.739 nan 8.360 nan 0.000 0.505 28 M N -0.524 119.012 119.600 -0.107 0.000 2.429 28 M HA 0.054 4.534 4.480 0.001 0.000 0.265 28 M C 1.289 177.503 176.300 -0.143 0.000 1.120 28 M CA 0.925 56.154 55.300 -0.119 0.000 1.173 28 M CB 0.477 32.983 32.600 -0.156 0.000 1.343 28 M HN -0.032 nan 8.290 nan 0.000 0.464 29 L N 0.266 121.392 121.223 -0.161 0.000 2.906 29 L HA 0.463 4.804 4.340 0.001 0.000 0.255 29 L C 0.164 176.980 176.870 -0.090 0.000 1.166 29 L CA -0.148 54.599 54.840 -0.155 0.000 0.977 29 L CB 0.636 42.562 42.059 -0.220 0.000 1.313 29 L HN 0.494 nan 8.230 nan 0.000 0.549 30 G N 0.240 108.995 108.800 -0.074 0.000 2.640 30 G HA2 -0.159 3.802 3.960 0.001 0.000 0.686 30 G HA3 -0.159 3.802 3.960 0.001 0.000 0.686 30 G C -0.259 174.613 174.900 -0.047 0.000 1.229 30 G CA -0.813 44.258 45.100 -0.048 0.000 0.796 30 G HN -0.050 nan 8.290 nan 0.000 0.654 31 K N 0.185 120.567 120.400 -0.031 0.000 2.504 31 K HA 0.092 4.413 4.320 0.001 0.000 0.195 31 K C 1.661 178.251 176.600 -0.017 0.000 1.036 31 K CA 1.572 57.844 56.287 -0.024 0.000 0.984 31 K CB 0.174 32.668 32.500 -0.010 0.000 0.788 31 K HN 0.654 nan 8.250 nan 0.000 0.488 32 D N -1.263 119.126 120.400 -0.017 0.000 2.501 32 D HA 0.003 4.643 4.640 0.001 0.000 0.224 32 D C -0.331 175.960 176.300 -0.015 0.000 1.202 32 D CA -0.224 53.770 54.000 -0.011 0.000 0.829 32 D CB 0.126 40.922 40.800 -0.006 0.000 1.023 32 D HN -0.136 nan 8.370 nan 0.000 0.499 33 Q N 1.658 121.442 119.800 -0.026 0.000 2.462 33 Q HA 0.406 4.746 4.340 0.001 0.000 0.247 33 Q C -2.827 173.152 176.000 -0.035 0.000 1.044 33 Q CA -2.038 53.748 55.803 -0.028 0.000 0.803 33 Q CB 1.790 30.505 28.738 -0.039 0.000 1.190 33 Q HN -0.104 nan 8.270 nan 0.000 0.507 34 P HA 0.060 nan 4.420 nan 0.000 0.269 34 P C -1.118 176.166 177.300 -0.026 0.000 1.209 34 P CA -0.208 62.880 63.100 -0.020 0.000 0.776 34 P CB 0.803 32.500 31.700 -0.006 0.000 0.876 35 V N 0.488 120.380 119.914 -0.037 0.000 2.914 35 V HA 0.630 4.750 4.120 0.001 0.000 0.314 35 V C -0.665 175.414 176.094 -0.026 0.000 1.084 35 V CA -0.899 61.378 62.300 -0.038 0.000 0.963 35 V CB 2.229 34.005 31.823 -0.079 0.000 1.025 35 V HN 0.274 nan 8.190 nan 0.000 0.432 36 I N 3.722 124.285 120.570 -0.012 0.000 2.411 36 I HA 0.419 4.589 4.170 0.001 0.000 0.284 36 I C -0.631 175.480 176.117 -0.009 0.000 1.012 36 I CA -0.407 60.889 61.300 -0.006 0.000 1.119 36 I CB 1.709 39.712 38.000 0.005 0.000 1.261 36 I HN 0.477 nan 8.210 nan 0.000 0.448 37 L N 7.018 128.226 121.223 -0.024 0.000 2.281 37 L HA 0.353 4.693 4.340 0.001 0.000 0.285 37 L C -0.123 176.736 176.870 -0.018 0.000 1.074 37 L CA -0.247 54.575 54.840 -0.030 0.000 0.817 37 L CB 0.619 42.641 42.059 -0.061 0.000 1.168 37 L HN 0.544 nan 8.230 nan 0.000 0.434 38 Q N 5.411 125.207 119.800 -0.006 0.000 2.413 38 Q HA 0.491 4.831 4.340 0.001 0.000 0.258 38 Q C -1.156 174.828 176.000 -0.026 0.000 1.037 38 Q CA -0.356 55.439 55.803 -0.014 0.000 0.764 38 Q CB 1.951 30.692 28.738 0.004 0.000 1.217 38 Q HN 0.555 nan 8.270 nan 0.000 0.490 39 L N 3.093 124.291 121.223 -0.042 0.000 2.307 39 L HA 0.563 4.904 4.340 0.001 0.000 0.282 39 L C -0.624 176.201 176.870 -0.075 0.000 1.051 39 L CA -0.922 53.890 54.840 -0.047 0.000 0.804 39 L CB 0.790 42.826 42.059 -0.037 0.000 1.197 39 L HN 0.381 nan 8.230 nan 0.000 0.431 40 L N 2.770 123.941 121.223 -0.086 0.000 2.365 40 L HA 0.668 5.008 4.340 0.001 0.000 0.273 40 L C -0.628 176.197 176.870 -0.074 0.000 1.000 40 L CA 0.125 54.893 54.840 -0.120 0.000 0.819 40 L CB 1.672 43.598 42.059 -0.221 0.000 1.284 40 L HN 0.501 nan 8.230 nan 0.000 0.418 41 E N 2.801 122.960 120.200 -0.069 0.000 2.446 41 E HA 0.453 4.803 4.350 0.001 0.000 0.276 41 E C -1.132 175.438 176.600 -0.049 0.000 0.969 41 E CA -0.615 55.759 56.400 -0.044 0.000 0.800 41 E CB 2.156 31.841 29.700 -0.025 0.000 1.341 41 E HN 0.694 nan 8.360 nan 0.000 0.460 42 I N -1.485 119.064 120.570 -0.036 0.000 2.720 42 I HA 0.313 4.483 4.170 0.001 0.000 0.287 42 I C -1.661 174.440 176.117 -0.028 0.000 1.090 42 I CA -1.781 59.499 61.300 -0.034 0.000 1.384 42 I CB 0.558 38.543 38.000 -0.024 0.000 1.420 42 I HN 0.151 nan 8.210 nan 0.000 0.575 43 P HA -0.234 nan 4.420 nan 0.000 0.218 43 P C 1.120 178.411 177.300 -0.016 0.000 1.154 43 P CA 1.811 64.898 63.100 -0.022 0.000 0.872 43 P CB 0.011 31.699 31.700 -0.020 0.000 0.790 44 Q N -1.263 118.529 119.800 -0.013 0.000 2.364 44 Q HA 0.024 4.365 4.340 0.001 0.000 0.207 44 Q C 1.702 177.696 176.000 -0.009 0.000 0.970 44 Q CA 1.416 57.213 55.803 -0.010 0.000 0.888 44 Q CB -0.579 28.155 28.738 -0.008 0.000 0.951 44 Q HN 0.222 nan 8.270 nan 0.000 0.469 45 A N -0.731 122.083 122.820 -0.010 0.000 2.465 45 A HA 0.187 4.507 4.320 0.001 0.000 0.255 45 A C 1.220 178.800 177.584 -0.007 0.000 1.274 45 A CA -0.194 51.838 52.037 -0.007 0.000 0.920 45 A CB 0.124 19.120 19.000 -0.005 0.000 1.033 45 A HN 0.135 nan 8.150 nan 0.000 0.516 46 M N 0.011 119.605 119.600 -0.010 0.000 2.229 46 M HA -0.066 4.415 4.480 0.001 0.000 0.264 46 M C 1.917 178.215 176.300 -0.003 0.000 1.063 46 M CA 1.428 56.722 55.300 -0.010 0.000 1.114 46 M CB -0.923 31.668 32.600 -0.015 0.000 1.387 46 M HN 0.606 nan 8.290 nan 0.000 0.420 47 K N 0.211 120.610 120.400 -0.002 0.000 2.062 47 K HA -0.043 4.277 4.320 0.001 0.000 0.205 47 K C 1.954 178.558 176.600 0.007 0.000 1.051 47 K CA 1.296 57.584 56.287 0.002 0.000 0.941 47 K CB 0.063 32.563 32.500 -0.000 0.000 0.719 47 K HN 0.192 nan 8.250 nan 0.000 0.440 48 A N 1.288 124.111 122.820 0.005 0.000 1.898 48 A HA -0.135 4.185 4.320 0.001 0.000 0.216 48 A C 2.000 179.600 177.584 0.027 0.000 1.181 48 A CA 1.151 53.194 52.037 0.010 0.000 0.620 48 A CB -0.567 18.433 19.000 0.000 0.000 0.819 48 A HN 0.377 nan 8.150 nan 0.000 0.442 49 L N 0.320 121.556 121.223 0.021 0.000 2.131 49 L HA -0.135 4.206 4.340 0.001 0.000 0.210 49 L C 2.186 179.075 176.870 0.030 0.000 1.092 49 L CA 2.553 57.410 54.840 0.027 0.000 0.759 49 L CB -0.632 41.431 42.059 0.008 0.000 0.903 49 L HN 0.630 nan 8.230 nan 0.000 0.435 50 E N -1.076 119.137 120.200 0.022 0.000 2.150 50 E HA -0.159 4.191 4.350 0.001 0.000 0.193 50 E C 2.069 178.694 176.600 0.041 0.000 0.985 50 E CA 0.943 57.357 56.400 0.023 0.000 0.814 50 E CB -0.332 29.377 29.700 0.015 0.000 0.752 50 E HN 0.591 nan 8.360 nan 0.000 0.466 51 G N 0.436 109.266 108.800 0.050 0.000 2.408 51 G HA2 -0.195 3.766 3.960 0.001 0.000 0.217 51 G HA3 -0.195 3.766 3.960 0.001 0.000 0.217 51 G C 1.623 176.597 174.900 0.124 0.000 1.150 51 G CA 0.750 45.893 45.100 0.071 0.000 0.776 51 G HN 0.219 nan 8.290 nan 0.000 0.542 52 V N 0.494 120.490 119.914 0.138 0.000 2.427 52 V HA -0.142 3.979 4.120 0.001 0.000 0.248 52 V C 2.994 179.161 176.094 0.122 0.000 1.051 52 V CA 1.243 63.667 62.300 0.207 0.000 1.048 52 V CB -0.211 31.719 31.823 0.179 0.000 0.666 52 V HN 0.232 nan 8.190 nan 0.000 0.456 53 V N -0.368 119.584 119.914 0.064 0.000 2.332 53 V HA -0.342 3.778 4.120 0.001 0.000 0.248 53 V C 2.372 178.499 176.094 0.055 0.000 1.055 53 V CA 2.405 64.725 62.300 0.032 0.000 1.038 53 V CB -0.528 31.306 31.823 0.019 0.000 0.651 53 V HN 0.474 nan 8.190 nan 0.000 0.450 54 M N -0.973 118.670 119.600 0.071 0.000 2.175 54 M HA -0.173 4.308 4.480 0.001 0.000 0.264 54 M C 2.201 178.562 176.300 0.103 0.000 1.063 54 M CA 1.717 57.059 55.300 0.070 0.000 1.119 54 M CB -0.505 32.131 32.600 0.061 0.000 1.377 54 M HN 0.372 nan 8.290 nan 0.000 0.415 55 E N 0.478 120.782 120.200 0.173 0.000 2.106 55 E HA -0.151 4.200 4.350 0.001 0.000 0.192 55 E C 2.061 178.849 176.600 0.314 0.000 0.984 55 E CA 1.043 57.599 56.400 0.260 0.000 0.806 55 E CB -0.152 29.805 29.700 0.428 0.000 0.750 55 E HN 0.522 nan 8.360 nan 0.000 0.458 56 L N 0.898 122.255 121.223 0.223 0.000 2.056 56 L HA -0.184 4.157 4.340 0.001 0.000 0.207 56 L C 2.309 179.240 176.870 0.101 0.000 1.078 56 L CA 1.186 56.109 54.840 0.140 0.000 0.749 56 L CB -0.272 41.763 42.059 -0.040 0.000 0.901 56 L HN 0.094 nan 8.230 nan 0.000 0.433 57 E N -0.052 120.186 120.200 0.064 0.000 2.077 57 E HA -0.219 4.131 4.350 0.001 0.000 0.193 57 E C 1.290 177.882 176.600 -0.014 0.000 0.989 57 E CA 1.196 57.613 56.400 0.028 0.000 0.800 57 E CB -0.102 29.614 29.700 0.026 0.000 0.746 57 E HN 0.449 nan 8.360 nan 0.000 0.452 58 D N -0.268 120.132 120.400 -0.001 0.000 2.392 58 D HA -0.061 4.580 4.640 0.001 0.000 0.228 58 D C 0.980 177.210 176.300 -0.117 0.000 1.003 58 D CA 0.439 54.419 54.000 -0.034 0.000 0.917 58 D CB -0.113 40.689 40.800 0.003 0.000 0.890 58 D HN 0.203 nan 8.370 nan 0.000 0.532 59 C N -0.036 119.125 119.300 -0.232 0.000 2.780 59 C HA 0.461 4.921 4.460 0.001 0.000 0.267 59 C C 1.372 176.009 174.990 -0.589 0.000 1.266 59 C CA -0.038 58.649 59.018 -0.552 0.000 1.709 59 C CB -0.895 26.172 27.740 -1.122 0.000 1.975 59 C HN 0.443 nan 8.230 nan 0.000 0.582 60 A N 0.458 123.090 122.820 -0.314 0.000 2.560 60 A HA -0.234 4.086 4.320 0.001 0.000 0.299 60 A C -0.084 177.429 177.584 -0.117 0.000 1.484 60 A CA 0.437 52.379 52.037 -0.158 0.000 0.749 60 A CB -2.313 16.621 19.000 -0.110 0.000 1.072 60 A HN 0.486 nan 8.150 nan 0.000 0.426 61 F N 0.501 120.462 119.950 0.018 0.000 2.506 61 F HA 0.296 4.824 4.527 0.001 0.000 0.371 61 F C 0.043 175.845 175.800 0.003 0.000 1.078 61 F CA -0.858 57.148 58.000 0.011 0.000 1.195 61 F CB 0.447 39.450 39.000 0.005 0.000 1.099 61 F HN 0.239 nan 8.300 nan 0.000 0.548 62 P HA -0.119 nan 4.420 nan 0.000 0.223 62 P C 1.320 178.669 177.300 0.081 0.000 1.151 62 P CA 1.283 64.447 63.100 0.107 0.000 0.787 62 P CB 0.400 32.148 31.700 0.081 0.000 0.788 63 L N -1.481 119.790 121.223 0.080 0.000 2.509 63 L HA 0.089 4.429 4.340 0.001 0.000 0.222 63 L C 1.163 178.038 176.870 0.008 0.000 1.123 63 L CA -0.286 54.565 54.840 0.018 0.000 0.856 63 L CB -0.301 41.738 42.059 -0.033 0.000 0.985 63 L HN -0.038 nan 8.230 nan 0.000 0.456 64 L N 1.027 122.280 121.223 0.050 0.000 2.462 64 L HA 0.151 4.492 4.340 0.001 0.000 0.283 64 L C 1.241 178.132 176.870 0.035 0.000 1.166 64 L CA 0.184 55.046 54.840 0.037 0.000 0.964 64 L CB 0.592 42.713 42.059 0.104 0.000 1.294 64 L HN -0.007 nan 8.230 nan 0.000 0.449 65 A N 3.411 126.239 122.820 0.014 0.000 2.123 65 A HA 0.551 4.872 4.320 0.001 0.000 0.214 65 A C 0.989 178.579 177.584 0.011 0.000 1.152 65 A CA 0.794 52.839 52.037 0.013 0.000 0.728 65 A CB -0.319 18.685 19.000 0.007 0.000 0.814 65 A HN 0.729 nan 8.150 nan 0.000 0.464 66 G N -1.574 107.231 108.800 0.008 0.000 2.703 66 G HA2 0.524 4.485 3.960 0.001 0.000 0.294 66 G HA3 0.524 4.485 3.960 0.001 0.000 0.294 66 G C -2.019 172.881 174.900 0.000 0.000 1.451 66 G CA -0.394 44.709 45.100 0.005 0.000 0.869 66 G HN 0.649 nan 8.290 nan 0.000 0.516 67 L N 0.407 121.630 121.223 -0.001 0.000 2.580 67 L HA 0.786 5.126 4.340 0.001 0.000 0.266 67 L C -0.912 175.953 176.870 -0.009 0.000 0.955 67 L CA -0.554 54.281 54.840 -0.008 0.000 0.886 67 L CB 2.039 44.097 42.059 -0.002 0.000 1.263 67 L HN 0.765 nan 8.230 nan 0.000 0.406 68 E N 3.919 124.110 120.200 -0.016 0.000 2.308 68 E HA 0.847 5.197 4.350 0.001 0.000 0.275 68 E C -1.760 174.823 176.600 -0.027 0.000 0.890 68 E CA -0.751 55.638 56.400 -0.018 0.000 0.754 68 E CB 2.054 31.743 29.700 -0.018 0.000 1.207 68 E HN 0.816 nan 8.360 nan 0.000 0.426 69 A N 2.915 125.719 122.820 -0.027 0.000 2.337 69 A HA 0.772 5.092 4.320 0.001 0.000 0.329 69 A C -0.516 177.044 177.584 -0.041 0.000 1.146 69 A CA -0.325 51.693 52.037 -0.033 0.000 0.800 69 A CB 2.015 21.002 19.000 -0.021 0.000 1.220 69 A HN 0.525 nan 8.150 nan 0.000 0.472 70 T N -0.516 114.003 114.554 -0.058 0.000 2.769 70 T HA 0.480 4.830 4.350 0.001 0.000 0.306 70 T C -1.162 173.490 174.700 -0.081 0.000 1.400 70 T CA 0.205 62.265 62.100 -0.066 0.000 1.007 70 T CB 1.450 70.270 68.868 -0.080 0.000 1.392 70 T HN 0.725 nan 8.240 nan 0.000 0.500 71 D N 0.223 120.578 120.400 -0.076 0.000 2.469 71 D HA 0.244 4.884 4.640 0.001 0.000 0.215 71 D C -0.200 176.043 176.300 -0.095 0.000 1.154 71 D CA -0.187 53.765 54.000 -0.079 0.000 0.832 71 D CB 0.361 41.129 40.800 -0.053 0.000 1.008 71 D HN 0.327 nan 8.370 nan 0.000 0.506 72 D N 0.655 120.989 120.400 -0.109 0.000 2.392 72 D HA 0.250 4.891 4.640 0.001 0.000 0.228 72 D C -1.795 174.391 176.300 -0.189 0.000 1.074 72 D CA -2.386 51.547 54.000 -0.113 0.000 0.838 72 D CB 2.369 43.123 40.800 -0.076 0.000 1.067 72 D HN -0.224 nan 8.370 nan 0.000 0.511 73 P HA -0.142 nan 4.420 nan 0.000 0.218 73 P C 1.128 178.267 177.300 -0.268 0.000 1.148 73 P CA 1.133 63.991 63.100 -0.404 0.000 0.822 73 P CB 0.297 31.887 31.700 -0.183 0.000 0.784 74 K N -0.240 120.113 120.400 -0.080 0.000 2.283 74 K HA -0.062 4.258 4.320 0.001 0.000 0.202 74 K C 1.517 178.107 176.600 -0.018 0.000 1.048 74 K CA 0.975 57.266 56.287 0.007 0.000 0.948 74 K CB -0.167 32.343 32.500 0.018 0.000 0.742 74 K HN -0.022 nan 8.250 nan 0.000 0.458 75 V N 0.763 120.631 119.914 -0.077 0.000 2.500 75 V HA -0.052 4.068 4.120 0.001 0.000 0.243 75 V C 2.339 178.379 176.094 -0.089 0.000 1.039 75 V CA 1.562 63.823 62.300 -0.064 0.000 1.053 75 V CB -0.104 31.679 31.823 -0.068 0.000 0.695 75 V HN 0.421 nan 8.190 nan 0.000 0.463 76 A N -0.162 122.533 122.820 -0.209 0.000 1.933 76 A HA -0.131 4.189 4.320 0.001 0.000 0.218 76 A C 1.837 179.355 177.584 -0.110 0.000 1.175 76 A CA 1.699 53.583 52.037 -0.255 0.000 0.628 76 A CB -0.552 18.155 19.000 -0.489 0.000 0.814 76 A HN 0.497 nan 8.150 nan 0.000 0.444 77 F N -0.122 119.826 119.950 -0.002 0.000 2.776 77 F HA 0.232 4.760 4.527 0.000 0.000 0.300 77 F C 0.975 176.773 175.800 -0.005 0.000 1.116 77 F CA -0.436 57.564 58.000 -0.001 0.000 1.375 77 F CB -0.493 38.512 39.000 0.009 0.000 1.109 77 F HN 0.085 nan 8.300 nan 0.000 0.585 78 K N 2.009 122.496 120.400 0.144 0.000 2.437 78 K HA -0.125 4.195 4.320 0.001 0.000 0.277 78 K C 0.065 176.702 176.600 0.062 0.000 1.073 78 K CA 0.563 56.900 56.287 0.083 0.000 1.105 78 K CB -0.150 32.375 32.500 0.042 0.000 0.881 78 K HN 0.196 nan 8.250 nan 0.000 0.475 79 D N 0.985 121.412 120.400 0.045 0.000 2.911 79 D HA -0.216 4.425 4.640 0.001 0.000 0.227 79 D C -0.446 175.859 176.300 0.009 0.000 1.164 79 D CA 1.310 55.320 54.000 0.017 0.000 0.782 79 D CB -1.260 39.546 40.800 0.011 0.000 1.094 79 D HN 0.680 nan 8.370 nan 0.000 0.425 80 A N 0.377 123.215 122.820 0.029 0.000 2.477 80 A HA 0.163 4.484 4.320 0.001 0.000 0.246 80 A C 1.218 178.753 177.584 -0.082 0.000 1.078 80 A CA 0.217 52.264 52.037 0.018 0.000 0.770 80 A CB 0.536 19.588 19.000 0.087 0.000 1.011 80 A HN 0.045 nan 8.150 nan 0.000 0.494 81 D N 0.023 120.357 120.400 -0.111 0.000 2.301 81 D HA 0.098 4.739 4.640 0.001 0.000 0.206 81 D C -0.643 175.254 176.300 -0.673 0.000 0.979 81 D CA 1.485 55.278 54.000 -0.346 0.000 0.874 81 D CB 0.215 40.856 40.800 -0.264 0.000 0.968 81 D HN 0.640 nan 8.370 nan 0.000 0.510 82 Y N -0.387 119.841 120.300 -0.119 0.000 2.524 82 Y HA 0.545 5.096 4.550 0.001 0.000 0.347 82 Y C -0.515 175.332 175.900 -0.088 0.000 1.005 82 Y CA -1.228 56.786 58.100 -0.143 0.000 1.025 82 Y CB 2.323 40.705 38.460 -0.131 0.000 1.275 82 Y HN -0.233 nan 8.280 nan 0.000 0.460 83 A N 2.877 125.718 122.820 0.036 0.000 2.414 83 A HA 0.740 5.061 4.320 0.001 0.000 0.286 83 A C -2.049 175.567 177.584 0.055 0.000 1.073 83 A CA -0.534 51.519 52.037 0.026 0.000 0.727 83 A CB 0.502 19.380 19.000 -0.205 0.000 1.215 83 A HN 0.588 nan 8.150 nan 0.000 0.430 84 L N 3.194 124.481 121.223 0.107 0.000 2.264 84 L HA 0.388 4.729 4.340 0.001 0.000 0.287 84 L C -0.275 176.675 176.870 0.132 0.000 1.039 84 L CA 0.222 55.118 54.840 0.094 0.000 0.829 84 L CB 1.097 43.195 42.059 0.065 0.000 1.211 84 L HN 0.632 nan 8.230 nan 0.000 0.427 85 L N 4.588 125.903 121.223 0.154 0.000 2.328 85 L HA 0.224 4.564 4.340 0.001 0.000 0.280 85 L C 0.899 177.887 176.870 0.198 0.000 1.111 85 L CA -0.263 54.705 54.840 0.214 0.000 0.909 85 L CB 0.527 42.786 42.059 0.334 0.000 1.277 85 L HN 0.489 nan 8.230 nan 0.000 0.433 86 V N 1.477 121.474 119.914 0.138 0.000 2.672 86 V HA 0.078 4.198 4.120 0.001 0.000 0.242 86 V C 1.523 177.685 176.094 0.114 0.000 1.059 86 V CA 0.659 63.025 62.300 0.110 0.000 1.081 86 V CB -0.068 31.801 31.823 0.076 0.000 0.752 86 V HN 0.798 nan 8.190 nan 0.000 0.472 87 G N 0.234 109.083 108.800 0.083 0.000 2.343 87 G HA2 0.519 4.479 3.960 0.001 0.000 0.254 87 G HA3 0.519 4.479 3.960 0.001 0.000 0.254 87 G C -0.231 174.710 174.900 0.069 0.000 1.277 87 G CA 0.815 45.947 45.100 0.053 0.000 0.909 87 G HN 0.597 nan 8.290 nan 0.000 0.502 88 A N 1.973 124.860 122.820 0.111 0.000 2.548 88 A HA 0.938 5.258 4.320 0.001 0.000 0.262 88 A C 0.358 178.007 177.584 0.108 0.000 1.271 88 A CA -0.138 52.013 52.037 0.190 0.000 0.839 88 A CB 0.648 19.805 19.000 0.262 0.000 1.381 88 A HN 1.831 nan 8.150 nan 0.000 0.468 89 A N 1.613 124.512 122.820 0.131 0.000 2.409 89 A HA 0.588 4.908 4.320 0.001 0.000 0.267 89 A C -2.212 175.408 177.584 0.061 0.000 1.127 89 A CA -1.133 50.953 52.037 0.081 0.000 0.795 89 A CB -0.668 18.384 19.000 0.088 0.000 1.061 89 A HN 0.494 nan 8.150 nan 0.000 0.502 90 P HA 0.163 nan 4.420 nan 0.000 0.282 90 P C -0.576 176.743 177.300 0.031 0.000 1.274 90 P CA -0.333 62.787 63.100 0.034 0.000 0.770 90 P CB 0.619 32.333 31.700 0.024 0.000 0.867 91 R N 4.215 124.734 120.500 0.031 0.000 2.272 91 R HA 0.121 4.461 4.340 0.001 0.000 0.334 91 R C 0.559 176.872 176.300 0.021 0.000 1.117 91 R CA -0.323 55.793 56.100 0.027 0.000 0.966 91 R CB 0.194 30.511 30.300 0.028 0.000 1.049 91 R HN 0.487 nan 8.270 nan 0.000 0.477 92 K N 2.643 123.054 120.400 0.018 0.000 2.123 92 K HA 0.538 4.858 4.320 0.001 0.000 0.248 92 K C -0.486 176.121 176.600 0.013 0.000 0.969 92 K CA -0.911 55.384 56.287 0.014 0.000 0.882 92 K CB 1.359 33.867 32.500 0.012 0.000 1.080 92 K HN 0.365 nan 8.250 nan 0.000 0.441 93 A N 0.557 123.383 122.820 0.010 0.000 2.555 93 A HA 0.350 4.670 4.320 0.001 0.000 0.233 93 A C 1.083 178.673 177.584 0.009 0.000 1.060 93 A CA 0.741 52.783 52.037 0.009 0.000 0.759 93 A CB -1.193 17.811 19.000 0.007 0.000 0.995 93 A HN 1.382 nan 8.150 nan 0.000 0.506 94 G N 0.159 108.965 108.800 0.009 0.000 2.289 94 G HA2 -0.098 3.863 3.960 0.001 0.000 0.280 94 G HA3 -0.098 3.863 3.960 0.001 0.000 0.280 94 G C -0.249 174.657 174.900 0.010 0.000 1.089 94 G CA 0.509 45.614 45.100 0.009 0.000 0.939 94 G HN 0.993 nan 8.290 nan 0.000 0.499 95 M N -0.171 119.436 119.600 0.012 0.000 2.255 95 M HA 0.310 4.790 4.480 0.001 0.000 0.275 95 M C -0.125 176.183 176.300 0.014 0.000 1.050 95 M CA -0.585 54.723 55.300 0.014 0.000 0.978 95 M CB 2.005 34.616 32.600 0.017 0.000 1.761 95 M HN 0.267 nan 8.290 nan 0.000 0.479 96 E N 0.679 120.887 120.200 0.013 0.000 2.330 96 E HA 0.347 4.697 4.350 0.001 0.000 0.256 96 E C 0.533 177.143 176.600 0.016 0.000 1.146 96 E CA -0.625 55.783 56.400 0.013 0.000 0.945 96 E CB 1.249 30.955 29.700 0.010 0.000 1.182 96 E HN 0.472 nan 8.360 nan 0.000 0.480 97 R N 0.839 121.348 120.500 0.015 0.000 2.094 97 R HA -0.201 4.139 4.340 0.001 0.000 0.239 97 R C 1.944 178.255 176.300 0.018 0.000 1.137 97 R CA 1.884 57.994 56.100 0.017 0.000 0.943 97 R CB -0.300 30.007 30.300 0.013 0.000 0.850 97 R HN 0.319 nan 8.270 nan 0.000 0.433 98 R N 0.777 121.286 120.500 0.015 0.000 2.103 98 R HA -0.113 4.227 4.340 0.001 0.000 0.242 98 R C 2.065 178.377 176.300 0.019 0.000 1.142 98 R CA 1.776 57.885 56.100 0.015 0.000 0.960 98 R CB -0.953 29.353 30.300 0.011 0.000 0.858 98 R HN 0.432 nan 8.270 nan 0.000 0.439 99 D N -0.156 120.255 120.400 0.019 0.000 2.117 99 D HA -0.122 4.518 4.640 0.001 0.000 0.198 99 D C 1.730 178.047 176.300 0.029 0.000 0.982 99 D CA 0.825 54.838 54.000 0.021 0.000 0.828 99 D CB 0.086 40.897 40.800 0.018 0.000 0.967 99 D HN 0.076 nan 8.370 nan 0.000 0.464 100 L N 0.468 121.709 121.223 0.031 0.000 2.017 100 L HA -0.142 4.198 4.340 0.001 0.000 0.208 100 L C 2.307 179.207 176.870 0.049 0.000 1.073 100 L CA 1.212 56.076 54.840 0.041 0.000 0.745 100 L CB -0.671 41.412 42.059 0.039 0.000 0.894 100 L HN 0.006 nan 8.230 nan 0.000 0.432 101 L N -0.523 120.723 121.223 0.040 0.000 2.127 101 L HA -0.205 4.136 4.340 0.001 0.000 0.211 101 L C 2.622 179.521 176.870 0.048 0.000 1.089 101 L CA 1.456 56.320 54.840 0.040 0.000 0.757 101 L CB -1.112 40.962 42.059 0.025 0.000 0.899 101 L HN 0.374 nan 8.230 nan 0.000 0.434 102 Q N -0.999 118.826 119.800 0.041 0.000 2.050 102 Q HA -0.169 4.172 4.340 0.001 0.000 0.202 102 Q C 2.502 178.533 176.000 0.052 0.000 0.980 102 Q CA 1.849 57.676 55.803 0.040 0.000 0.840 102 Q CB -0.845 27.911 28.738 0.029 0.000 0.898 102 Q HN 0.460 nan 8.270 nan 0.000 0.424 103 V N 1.040 120.988 119.914 0.056 0.000 2.358 103 V HA -0.244 3.876 4.120 0.001 0.000 0.246 103 V C 1.569 177.722 176.094 0.099 0.000 1.047 103 V CA 2.057 64.393 62.300 0.061 0.000 1.035 103 V CB -0.451 31.402 31.823 0.050 0.000 0.658 103 V HN 0.385 nan 8.190 nan 0.000 0.452 104 N N 0.152 118.936 118.700 0.140 0.000 2.166 104 N HA -0.094 4.647 4.740 0.001 0.000 0.186 104 N C 1.865 177.564 175.510 0.314 0.000 1.019 104 N CA 1.191 54.405 53.050 0.274 0.000 0.856 104 N CB -0.502 38.123 38.487 0.230 0.000 0.993 104 N HN 0.610 nan 8.380 nan 0.000 0.426 105 G N 1.754 110.656 108.800 0.170 0.000 2.446 105 G HA2 -0.255 3.705 3.960 0.001 0.000 0.217 105 G HA3 -0.255 3.705 3.960 0.001 0.000 0.217 105 G C 1.562 176.539 174.900 0.129 0.000 1.168 105 G CA 0.827 46.008 45.100 0.135 0.000 0.771 105 G HN 0.139 nan 8.290 nan 0.000 0.551 106 K N 0.331 120.786 120.400 0.092 0.000 2.097 106 K HA 0.116 4.437 4.320 0.001 0.000 0.205 106 K C 2.437 179.063 176.600 0.043 0.000 1.050 106 K CA 0.446 56.768 56.287 0.058 0.000 0.938 106 K CB -0.480 32.042 32.500 0.037 0.000 0.718 106 K HN 0.422 nan 8.250 nan 0.000 0.442 107 I N -0.120 120.469 120.570 0.032 0.000 2.142 107 I HA -0.250 3.920 4.170 0.001 0.000 0.240 107 I C 1.849 177.844 176.117 -0.202 0.000 1.078 107 I CA 1.397 62.626 61.300 -0.118 0.000 1.343 107 I CB -0.267 37.598 38.000 -0.226 0.000 1.046 107 I HN -0.040 nan 8.210 nan 0.000 0.405 108 F N 0.624 120.613 119.950 0.065 0.000 2.558 108 F HA -0.114 4.414 4.527 0.001 0.000 0.298 108 F C 2.718 178.554 175.800 0.059 0.000 1.119 108 F CA 1.296 59.342 58.000 0.077 0.000 1.451 108 F CB -0.886 38.152 39.000 0.063 0.000 1.091 108 F HN 0.158 nan 8.300 nan 0.000 0.563 109 T N -2.240 112.410 114.554 0.161 0.000 2.809 109 T HA -0.177 4.174 4.350 0.001 0.000 0.260 109 T C 1.832 176.581 174.700 0.081 0.000 1.039 109 T CA 1.238 63.395 62.100 0.094 0.000 1.141 109 T CB -0.524 68.381 68.868 0.061 0.000 0.869 109 T HN 0.403 nan 8.240 nan 0.000 0.437 110 E N 1.275 121.514 120.200 0.065 0.000 2.077 110 E HA -0.220 4.131 4.350 0.001 0.000 0.193 110 E C 2.426 179.094 176.600 0.113 0.000 0.989 110 E CA 1.135 57.573 56.400 0.063 0.000 0.800 110 E CB -0.189 29.529 29.700 0.030 0.000 0.746 110 E HN 0.653 nan 8.360 nan 0.000 0.452 111 Q N -0.463 119.413 119.800 0.127 0.000 2.172 111 Q HA -0.041 4.299 4.340 0.001 0.000 0.200 111 Q C 2.183 178.314 176.000 0.218 0.000 0.964 111 Q CA 0.965 56.933 55.803 0.276 0.000 0.855 111 Q CB -0.008 28.876 28.738 0.243 0.000 0.918 111 Q HN 0.418 nan 8.270 nan 0.000 0.444 112 G N 1.138 110.048 108.800 0.184 0.000 2.402 112 G HA2 -0.245 3.715 3.960 0.001 0.000 0.216 112 G HA3 -0.245 3.715 3.960 0.001 0.000 0.216 112 G C 1.394 176.375 174.900 0.136 0.000 1.162 112 G CA 0.360 45.566 45.100 0.176 0.000 0.777 112 G HN 0.184 nan 8.290 nan 0.000 0.539 113 R N 0.501 121.068 120.500 0.112 0.000 2.075 113 R HA 0.077 4.418 4.340 0.001 0.000 0.232 113 R C 3.016 179.388 176.300 0.121 0.000 1.126 113 R CA 1.065 57.222 56.100 0.095 0.000 0.963 113 R CB -0.370 29.974 30.300 0.073 0.000 0.858 113 R HN 0.338 nan 8.270 nan 0.000 0.435 114 A N 1.300 124.223 122.820 0.171 0.000 1.902 114 A HA -0.127 4.193 4.320 0.001 0.000 0.217 114 A C 2.177 179.900 177.584 0.233 0.000 1.181 114 A CA 1.148 53.325 52.037 0.232 0.000 0.623 114 A CB -0.492 18.726 19.000 0.362 0.000 0.818 114 A HN 0.164 nan 8.150 nan 0.000 0.443 115 L N -0.823 120.486 121.223 0.143 0.000 2.017 115 L HA -0.184 4.156 4.340 0.001 0.000 0.208 115 L C 3.094 180.005 176.870 0.068 0.000 1.073 115 L CA 1.135 55.968 54.840 -0.012 0.000 0.745 115 L CB -0.484 41.485 42.059 -0.150 0.000 0.894 115 L HN 0.422 nan 8.230 nan 0.000 0.432 116 A N -0.682 122.205 122.820 0.112 0.000 1.972 116 A HA -0.252 4.069 4.320 0.001 0.000 0.219 116 A C 2.266 179.895 177.584 0.075 0.000 1.169 116 A CA 1.899 53.997 52.037 0.102 0.000 0.635 116 A CB -0.425 18.634 19.000 0.098 0.000 0.810 116 A HN 0.497 nan 8.150 nan 0.000 0.446 117 E N -0.397 119.852 120.200 0.081 0.000 2.076 117 E HA -0.078 4.272 4.350 0.001 0.000 0.190 117 E C 1.674 178.313 176.600 0.064 0.000 0.979 117 E CA 1.608 58.048 56.400 0.068 0.000 0.807 117 E CB 0.077 29.819 29.700 0.071 0.000 0.761 117 E HN 0.540 nan 8.360 nan 0.000 0.454 118 V N -2.664 117.300 119.914 0.084 0.000 3.604 118 V HA 0.509 4.629 4.120 0.001 0.000 0.277 118 V C 0.729 176.863 176.094 0.067 0.000 1.399 118 V CA 0.063 62.409 62.300 0.076 0.000 1.034 118 V CB 0.304 32.183 31.823 0.093 0.000 0.824 118 V HN 0.195 nan 8.190 nan 0.000 0.439 119 A N 1.174 124.029 122.820 0.060 0.000 2.272 119 A HA 0.554 4.874 4.320 0.001 0.000 0.275 119 A C 0.412 177.987 177.584 -0.014 0.000 1.096 119 A CA -0.507 51.541 52.037 0.019 0.000 0.822 119 A CB 0.237 19.215 19.000 -0.037 0.000 1.088 119 A HN 0.309 nan 8.150 nan 0.000 0.495 120 K N 0.115 120.486 120.400 -0.049 0.000 2.414 120 K HA 0.039 4.360 4.320 0.001 0.000 0.272 120 K C 0.608 177.167 176.600 -0.067 0.000 0.993 120 K CA -0.088 56.161 56.287 -0.064 0.000 0.964 120 K CB 0.664 33.100 32.500 -0.106 0.000 0.925 120 K HN 0.566 nan 8.250 nan 0.000 0.487 121 K N 1.112 121.484 120.400 -0.047 0.000 2.152 121 K HA -0.170 4.150 4.320 0.001 0.000 0.206 121 K C 0.946 177.514 176.600 -0.053 0.000 1.048 121 K CA 1.446 57.715 56.287 -0.031 0.000 0.933 121 K CB -0.112 32.377 32.500 -0.019 0.000 0.721 121 K HN 0.502 nan 8.250 nan 0.000 0.447 122 D N -0.095 120.247 120.400 -0.096 0.000 2.460 122 D HA -0.005 4.636 4.640 0.001 0.000 0.229 122 D C -0.845 175.317 176.300 -0.230 0.000 1.170 122 D CA -0.173 53.748 54.000 -0.132 0.000 0.827 122 D CB 0.149 40.869 40.800 -0.133 0.000 0.973 122 D HN -0.164 nan 8.370 nan 0.000 0.496 123 V N 1.525 121.300 119.914 -0.231 0.000 2.617 123 V HA 0.029 4.149 4.120 0.001 0.000 0.304 123 V C -0.172 175.692 176.094 -0.384 0.000 1.040 123 V CA 0.011 62.111 62.300 -0.332 0.000 1.149 123 V CB 0.403 32.066 31.823 -0.266 0.000 0.914 123 V HN 0.009 nan 8.190 nan 0.000 0.487 124 K N 6.402 126.483 120.400 -0.533 0.000 2.262 124 K HA 0.437 4.758 4.320 0.001 0.000 0.282 124 K C -0.756 175.685 176.600 -0.266 0.000 1.066 124 K CA -0.233 55.735 56.287 -0.531 0.000 0.901 124 K CB 1.441 33.346 32.500 -0.992 0.000 1.089 124 K HN 0.528 nan 8.250 nan 0.000 0.476 125 V N 4.372 124.209 119.914 -0.127 0.000 2.459 125 V HA 0.374 4.495 4.120 0.001 0.000 0.295 125 V C -0.518 175.674 176.094 0.164 0.000 1.029 125 V CA -1.109 61.117 62.300 -0.123 0.000 0.874 125 V CB 1.565 33.040 31.823 -0.580 0.000 0.985 125 V HN 0.544 nan 8.190 nan 0.000 0.438 126 L N 6.361 127.662 121.223 0.131 0.000 2.349 126 L HA 0.717 5.057 4.340 0.001 0.000 0.278 126 L C -0.643 176.255 176.870 0.048 0.000 0.996 126 L CA -0.086 54.800 54.840 0.078 0.000 0.825 126 L CB 1.903 43.943 42.059 -0.032 0.000 1.243 126 L HN 0.419 nan 8.230 nan 0.000 0.412 127 V N 6.477 126.419 119.914 0.046 0.000 2.370 127 V HA 0.322 4.442 4.120 0.001 0.000 0.279 127 V C 0.659 176.750 176.094 -0.005 0.000 1.029 127 V CA -0.246 62.102 62.300 0.080 0.000 0.870 127 V CB 1.345 33.216 31.823 0.081 0.000 0.984 127 V HN 0.761 nan 8.190 nan 0.000 0.451 128 V N 3.546 123.477 119.914 0.027 0.000 3.307 128 V HA 0.252 4.372 4.120 0.001 0.000 0.244 128 V C 1.516 177.602 176.094 -0.013 0.000 1.196 128 V CA 0.754 63.044 62.300 -0.015 0.000 1.132 128 V CB 0.120 31.946 31.823 0.005 0.000 0.875 128 V HN 0.897 nan 8.190 nan 0.000 0.468 129 G N 1.923 110.771 108.800 0.080 0.000 2.305 129 G HA2 0.079 4.040 3.960 0.001 0.000 0.243 129 G HA3 0.079 4.040 3.960 0.001 0.000 0.243 129 G C -0.165 174.718 174.900 -0.028 0.000 1.288 129 G CA 0.006 45.170 45.100 0.107 0.000 0.901 129 G HN 0.266 nan 8.290 nan 0.000 0.516 130 N N 2.109 120.766 118.700 -0.072 0.000 2.530 130 N HA 0.303 5.043 4.740 0.001 0.000 0.277 130 N C -2.275 173.185 175.510 -0.084 0.000 1.168 130 N CA -1.272 51.667 53.050 -0.185 0.000 0.979 130 N CB 1.677 40.066 38.487 -0.163 0.000 1.141 130 N HN 0.284 nan 8.380 nan 0.000 0.459 131 P HA 0.123 nan 4.420 nan 0.000 0.280 131 P C 0.090 177.226 177.300 -0.274 0.000 1.300 131 P CA -0.147 62.871 63.100 -0.136 0.000 0.785 131 P CB 0.650 32.428 31.700 0.131 0.000 0.874 132 A N 5.761 128.277 122.820 -0.507 0.000 1.881 132 A HA -0.325 3.995 4.320 0.001 0.000 0.219 132 A C 1.947 179.451 177.584 -0.134 0.000 1.215 132 A CA 2.541 54.398 52.037 -0.300 0.000 0.648 132 A CB -1.615 17.210 19.000 -0.292 0.000 0.832 132 A HN 0.458 nan 8.150 nan 0.000 0.455 133 N N -0.599 118.111 118.700 0.015 0.000 2.036 133 N HA -0.110 4.630 4.740 0.001 0.000 0.195 133 N C 1.683 177.203 175.510 0.017 0.000 1.037 133 N CA 2.169 55.255 53.050 0.061 0.000 0.855 133 N CB -0.860 37.696 38.487 0.114 0.000 1.033 133 N HN 0.516 nan 8.380 nan 0.000 0.423 134 T N 0.722 115.271 114.554 -0.010 0.000 2.867 134 T HA 0.001 4.351 4.350 0.001 0.000 0.268 134 T C 1.383 175.986 174.700 -0.162 0.000 1.057 134 T CA 0.746 62.814 62.100 -0.053 0.000 1.136 134 T CB -0.217 68.633 68.868 -0.030 0.000 0.874 134 T HN 0.234 nan 8.240 nan 0.000 0.466 135 N N 1.495 120.005 118.700 -0.317 0.000 2.188 135 N HA 0.050 4.791 4.740 0.001 0.000 0.184 135 N C 2.076 177.320 175.510 -0.443 0.000 1.018 135 N CA 1.129 53.755 53.050 -0.706 0.000 0.858 135 N CB -0.463 37.135 38.487 -1.482 0.000 0.989 135 N HN 0.416 nan 8.380 nan 0.000 0.426 136 A N 0.932 123.645 122.820 -0.179 0.000 1.930 136 A HA -0.073 4.248 4.320 0.001 0.000 0.217 136 A C 2.212 179.864 177.584 0.112 0.000 1.175 136 A CA 0.862 52.954 52.037 0.091 0.000 0.627 136 A CB -0.639 18.466 19.000 0.176 0.000 0.815 136 A HN 0.244 nan 8.150 nan 0.000 0.443 137 L N 0.134 121.359 121.223 0.004 0.000 2.017 137 L HA -0.127 4.213 4.340 0.001 0.000 0.208 137 L C 2.216 178.859 176.870 -0.378 0.000 1.073 137 L CA 1.895 56.620 54.840 -0.191 0.000 0.745 137 L CB -0.466 41.523 42.059 -0.116 0.000 0.894 137 L HN 0.429 nan 8.230 nan 0.000 0.432 138 I N -0.297 120.153 120.570 -0.200 0.000 2.208 138 I HA -0.315 3.856 4.170 0.001 0.000 0.245 138 I C 2.605 178.657 176.117 -0.109 0.000 1.097 138 I CA 1.183 62.400 61.300 -0.138 0.000 1.363 138 I CB -0.709 37.273 38.000 -0.029 0.000 1.051 138 I HN 0.416 nan 8.210 nan 0.000 0.413 139 A N 1.063 123.869 122.820 -0.022 0.000 1.858 139 A HA -0.270 4.051 4.320 0.001 0.000 0.216 139 A C 2.300 179.667 177.584 -0.361 0.000 1.190 139 A CA 2.076 54.135 52.037 0.037 0.000 0.617 139 A CB -1.144 18.067 19.000 0.352 0.000 0.827 139 A HN 0.614 nan 8.150 nan 0.000 0.443 140 Y N -0.373 119.513 120.300 -0.690 0.000 2.314 140 Y HA 0.082 4.632 4.550 0.001 0.000 0.293 140 Y C 1.820 177.455 175.900 -0.443 0.000 1.129 140 Y CA 1.643 59.118 58.100 -1.042 0.000 1.201 140 Y CB -0.532 37.439 38.460 -0.815 0.000 0.999 140 Y HN 0.100 nan 8.280 nan 0.000 0.541 141 K N 0.910 120.913 120.400 -0.662 0.000 2.211 141 K HA -0.052 4.268 4.320 0.001 0.000 0.203 141 K C 0.908 177.395 176.600 -0.188 0.000 1.050 141 K CA 1.148 57.181 56.287 -0.424 0.000 0.945 141 K CB -0.240 31.984 32.500 -0.460 0.000 0.732 141 K HN 0.432 nan 8.250 nan 0.000 0.451 142 N N -0.383 118.213 118.700 -0.173 0.000 2.279 142 N HA 0.113 4.853 4.740 0.001 0.000 0.226 142 N C -0.693 174.787 175.510 -0.049 0.000 1.126 142 N CA 0.245 53.250 53.050 -0.076 0.000 0.846 142 N CB 1.183 39.649 38.487 -0.035 0.000 1.050 142 N HN 0.006 nan 8.380 nan 0.000 0.502 143 A N 1.437 124.205 122.820 -0.087 0.000 2.959 143 A HA 0.275 4.595 4.320 0.001 0.000 0.280 143 A C -2.464 175.131 177.584 0.018 0.000 0.953 143 A CA -0.957 51.065 52.037 -0.025 0.000 1.047 143 A CB 0.351 19.308 19.000 -0.071 0.000 1.147 143 A HN -0.069 nan 8.150 nan 0.000 0.489 144 P HA 0.333 nan 4.420 nan 0.000 0.268 144 P C 0.903 178.234 177.300 0.051 0.000 1.204 144 P CA 1.684 64.808 63.100 0.040 0.000 0.768 144 P CB 1.289 33.006 31.700 0.028 0.000 0.842 145 G N 1.898 110.733 108.800 0.058 0.000 2.278 145 G HA2 -0.144 3.817 3.960 0.001 0.000 0.210 145 G HA3 -0.144 3.817 3.960 0.001 0.000 0.210 145 G C -0.266 174.678 174.900 0.073 0.000 1.000 145 G CA -0.400 44.733 45.100 0.055 0.000 0.635 145 G HN 0.472 nan 8.290 nan 0.000 0.495 146 L N 1.030 122.321 121.223 0.113 0.000 2.334 146 L HA 0.494 4.834 4.340 0.001 0.000 0.276 146 L C 0.204 177.178 176.870 0.173 0.000 1.014 146 L CA -1.197 53.743 54.840 0.167 0.000 0.815 146 L CB 1.606 43.853 42.059 0.314 0.000 1.268 146 L HN 0.147 nan 8.230 nan 0.000 0.428 147 N N 4.463 123.249 118.700 0.145 0.000 2.414 147 N HA 0.012 4.752 4.740 0.001 0.000 0.268 147 N C -1.558 174.061 175.510 0.182 0.000 1.286 147 N CA -1.278 51.838 53.050 0.110 0.000 0.896 147 N CB 0.920 39.449 38.487 0.069 0.000 1.093 147 N HN 0.336 nan 8.380 nan 0.000 0.480 148 P HA -0.139 nan 4.420 nan 0.000 0.218 148 P C 0.678 177.949 177.300 -0.049 0.000 1.149 148 P CA 1.092 64.109 63.100 -0.139 0.000 0.817 148 P CB 0.313 31.728 31.700 -0.474 0.000 0.785 149 R N -0.574 119.934 120.500 0.015 0.000 2.285 149 R HA 0.004 4.344 4.340 0.001 0.000 0.213 149 R C 1.399 177.860 176.300 0.269 0.000 1.068 149 R CA 0.530 56.692 56.100 0.103 0.000 1.004 149 R CB -0.626 29.669 30.300 -0.007 0.000 0.873 149 R HN 0.221 nan 8.270 nan 0.000 0.467 150 N N -0.048 118.831 118.700 0.298 0.000 2.461 150 N HA -0.007 4.733 4.740 0.001 0.000 0.188 150 N C -0.602 175.075 175.510 0.279 0.000 1.134 150 N CA 0.521 53.784 53.050 0.355 0.000 0.878 150 N CB 0.200 38.770 38.487 0.138 0.000 0.972 150 N HN -0.011 nan 8.380 nan 0.000 0.456 151 F N 0.596 120.681 119.950 0.224 0.000 2.385 151 F HA 0.289 4.817 4.527 0.001 0.000 0.360 151 F C 0.954 176.865 175.800 0.186 0.000 1.122 151 F CA -0.784 57.347 58.000 0.219 0.000 1.090 151 F CB 1.067 40.197 39.000 0.216 0.000 1.150 151 F HN -0.236 nan 8.300 nan 0.000 0.472 152 T N 0.318 115.046 114.554 0.290 0.000 2.907 152 T HA 0.944 5.294 4.350 0.001 0.000 0.290 152 T C -0.728 174.047 174.700 0.125 0.000 1.066 152 T CA -0.995 61.204 62.100 0.165 0.000 1.012 152 T CB 2.014 70.922 68.868 0.067 0.000 1.184 152 T HN 0.670 nan 8.240 nan 0.000 0.522 153 A N 1.632 124.496 122.820 0.073 0.000 2.413 153 A HA 0.760 5.080 4.320 0.001 0.000 0.307 153 A C -0.396 177.175 177.584 -0.021 0.000 1.087 153 A CA -1.069 50.973 52.037 0.009 0.000 0.750 153 A CB 1.602 20.617 19.000 0.025 0.000 1.296 153 A HN 1.055 nan 8.150 nan 0.000 0.423 154 M N 2.080 121.630 119.600 -0.084 0.000 2.180 154 M HA 0.373 4.853 4.480 0.001 0.000 0.358 154 M C 0.576 176.891 176.300 0.026 0.000 1.233 154 M CA 0.590 55.859 55.300 -0.052 0.000 1.114 154 M CB 0.860 33.396 32.600 -0.107 0.000 1.594 154 M HN 0.836 nan 8.290 nan 0.000 0.467 155 T N -0.427 114.165 114.554 0.062 0.000 3.130 155 T HA 0.193 4.543 4.350 0.001 0.000 0.288 155 T C 1.134 175.879 174.700 0.075 0.000 0.936 155 T CA -0.473 61.659 62.100 0.053 0.000 0.897 155 T CB -0.035 68.840 68.868 0.013 0.000 1.178 155 T HN 0.728 nan 8.240 nan 0.000 0.543 156 R N 1.344 121.895 120.500 0.085 0.000 2.127 156 R HA 0.145 4.485 4.340 0.001 0.000 0.238 156 R C 1.948 178.323 176.300 0.124 0.000 1.134 156 R CA 1.056 57.208 56.100 0.087 0.000 0.975 156 R CB -1.189 29.164 30.300 0.089 0.000 0.865 156 R HN 0.431 nan 8.270 nan 0.000 0.447 157 L N 0.531 121.808 121.223 0.089 0.000 2.056 157 L HA -0.112 4.228 4.340 0.001 0.000 0.207 157 L C 1.304 178.216 176.870 0.071 0.000 1.078 157 L CA 2.027 56.911 54.840 0.074 0.000 0.749 157 L CB -0.596 41.494 42.059 0.051 0.000 0.901 157 L HN 0.213 nan 8.230 nan 0.000 0.433 158 D N -1.598 118.842 120.400 0.068 0.000 2.117 158 D HA -0.268 4.373 4.640 0.001 0.000 0.197 158 D C 1.897 178.231 176.300 0.057 0.000 0.987 158 D CA 1.740 55.763 54.000 0.038 0.000 0.829 158 D CB -0.104 40.715 40.800 0.032 0.000 0.961 158 D HN 0.591 nan 8.370 nan 0.000 0.460 159 H N 1.399 120.472 119.070 0.004 0.000 2.290 159 H HA -0.090 4.467 4.556 0.001 0.000 0.298 159 H C 1.812 177.157 175.328 0.027 0.000 1.087 159 H CA 1.932 57.990 56.048 0.016 0.000 1.291 159 H CB 0.128 29.900 29.762 0.016 0.000 1.369 159 H HN -0.056 nan 8.280 nan 0.000 0.492 160 N N 0.265 119.065 118.700 0.167 0.000 2.188 160 N HA -0.099 4.641 4.740 0.001 0.000 0.184 160 N C 1.967 177.495 175.510 0.029 0.000 1.018 160 N CA 1.071 54.177 53.050 0.095 0.000 0.858 160 N CB -0.228 38.325 38.487 0.109 0.000 0.989 160 N HN 0.413 nan 8.380 nan 0.000 0.426 161 R N 0.548 121.059 120.500 0.018 0.000 2.092 161 R HA 0.054 4.394 4.340 0.001 0.000 0.231 161 R C 2.158 178.443 176.300 -0.024 0.000 1.119 161 R CA 1.228 57.323 56.100 -0.009 0.000 0.970 161 R CB -0.250 30.031 30.300 -0.032 0.000 0.864 161 R HN 0.179 nan 8.270 nan 0.000 0.440 162 A N 1.509 124.304 122.820 -0.041 0.000 1.902 162 A HA -0.171 4.150 4.320 0.001 0.000 0.217 162 A C 1.843 179.520 177.584 0.156 0.000 1.181 162 A CA 1.297 53.356 52.037 0.037 0.000 0.623 162 A CB -0.222 18.819 19.000 0.068 0.000 0.818 162 A HN 0.178 nan 8.150 nan 0.000 0.443 163 K N -0.267 120.137 120.400 0.007 0.000 2.057 163 K HA -0.069 4.251 4.320 0.001 0.000 0.207 163 K C 2.316 178.945 176.600 0.049 0.000 1.049 163 K CA 1.102 57.385 56.287 -0.006 0.000 0.931 163 K CB -0.342 32.117 32.500 -0.069 0.000 0.714 163 K HN 0.440 nan 8.250 nan 0.000 0.440 164 A N 1.656 124.508 122.820 0.052 0.000 1.902 164 A HA -0.193 4.127 4.320 0.001 0.000 0.217 164 A C 2.143 179.792 177.584 0.108 0.000 1.181 164 A CA 1.270 53.343 52.037 0.060 0.000 0.623 164 A CB -0.305 18.721 19.000 0.044 0.000 0.818 164 A HN 0.214 nan 8.150 nan 0.000 0.443 165 Q N -0.976 118.926 119.800 0.170 0.000 2.079 165 Q HA -0.138 4.203 4.340 0.001 0.000 0.200 165 Q C 2.105 178.332 176.000 0.379 0.000 0.974 165 Q CA 1.335 57.312 55.803 0.289 0.000 0.840 165 Q CB -0.592 28.338 28.738 0.320 0.000 0.898 165 Q HN 0.582 nan 8.270 nan 0.000 0.430 166 L N 0.748 122.176 121.223 0.342 0.000 2.056 166 L HA -0.057 4.284 4.340 0.001 0.000 0.207 166 L C 2.142 179.033 176.870 0.035 0.000 1.078 166 L CA 1.967 56.907 54.840 0.167 0.000 0.749 166 L CB -0.866 41.205 42.059 0.020 0.000 0.901 166 L HN 0.115 nan 8.230 nan 0.000 0.433 167 A N -0.573 122.269 122.820 0.037 0.000 1.902 167 A HA -0.266 4.054 4.320 0.001 0.000 0.217 167 A C 2.467 180.048 177.584 -0.004 0.000 1.181 167 A CA 1.997 54.032 52.037 -0.003 0.000 0.623 167 A CB -0.626 18.377 19.000 0.005 0.000 0.818 167 A HN 0.492 nan 8.150 nan 0.000 0.443 168 K N -0.484 119.938 120.400 0.036 0.000 2.026 168 K HA -0.224 4.096 4.320 0.001 0.000 0.208 168 K C 2.164 178.758 176.600 -0.010 0.000 1.048 168 K CA 1.849 58.155 56.287 0.031 0.000 0.929 168 K CB -0.134 32.412 32.500 0.078 0.000 0.713 168 K HN 0.242 nan 8.250 nan 0.000 0.439 169 K N 0.541 120.927 120.400 -0.023 0.000 2.026 169 K HA -0.095 4.225 4.320 0.001 0.000 0.208 169 K C 1.809 178.258 176.600 -0.251 0.000 1.048 169 K CA 2.298 58.461 56.287 -0.208 0.000 0.929 169 K CB -0.605 31.577 32.500 -0.530 0.000 0.713 169 K HN 0.385 nan 8.250 nan 0.000 0.439 170 T N -3.203 111.228 114.554 -0.205 0.000 3.113 170 T HA 0.172 4.523 4.350 0.001 0.000 0.256 170 T C 1.204 175.833 174.700 -0.118 0.000 1.131 170 T CA 0.429 62.421 62.100 -0.180 0.000 1.074 170 T CB -0.342 68.427 68.868 -0.166 0.000 0.944 170 T HN 0.364 nan 8.240 nan 0.000 0.516 171 G N 1.937 110.683 108.800 -0.089 0.000 2.249 171 G HA2 -0.220 3.740 3.960 0.001 0.000 0.273 171 G HA3 -0.220 3.740 3.960 0.001 0.000 0.273 171 G C 0.144 175.013 174.900 -0.052 0.000 1.036 171 G CA 0.516 45.579 45.100 -0.061 0.000 0.824 171 G HN 1.216 nan 8.290 nan 0.000 0.504 172 T N -2.413 112.110 114.554 -0.052 0.000 2.924 172 T HA 0.751 5.102 4.350 0.001 0.000 0.291 172 T C 0.781 175.461 174.700 -0.034 0.000 1.045 172 T CA 0.136 62.209 62.100 -0.045 0.000 1.015 172 T CB 2.147 70.981 68.868 -0.056 0.000 1.103 172 T HN 1.500 nan 8.240 nan 0.000 0.496 173 G N 0.436 109.218 108.800 -0.028 0.000 2.432 173 G HA2 0.298 4.259 3.960 0.001 0.000 0.239 173 G HA3 0.298 4.259 3.960 0.001 0.000 0.239 173 G C 1.073 175.961 174.900 -0.021 0.000 1.291 173 G CA -0.235 44.853 45.100 -0.020 0.000 0.863 173 G HN 0.898 nan 8.290 nan 0.000 0.560 174 V N 1.737 121.643 119.914 -0.012 0.000 2.720 174 V HA -0.129 3.991 4.120 0.001 0.000 0.256 174 V C 2.347 178.431 176.094 -0.017 0.000 1.082 174 V CA 2.500 64.793 62.300 -0.011 0.000 1.101 174 V CB -0.399 31.426 31.823 0.002 0.000 0.693 174 V HN 0.906 nan 8.190 nan 0.000 0.479 175 D N -0.353 120.038 120.400 -0.015 0.000 2.348 175 D HA -0.189 4.451 4.640 0.001 0.000 0.216 175 D C 1.771 178.054 176.300 -0.028 0.000 0.970 175 D CA 0.671 54.661 54.000 -0.016 0.000 0.889 175 D CB -0.341 40.452 40.800 -0.012 0.000 0.912 175 D HN 0.472 nan 8.370 nan 0.000 0.524 176 R N -0.060 120.419 120.500 -0.035 0.000 2.427 176 R HA 0.381 4.722 4.340 0.001 0.000 0.262 176 R C 0.162 176.424 176.300 -0.063 0.000 0.943 176 R CA -0.168 55.904 56.100 -0.046 0.000 1.081 176 R CB 0.659 30.932 30.300 -0.044 0.000 1.166 176 R HN 0.182 nan 8.270 nan 0.000 0.534 177 I N 2.316 122.848 120.570 -0.064 0.000 2.354 177 I HA 0.305 4.476 4.170 0.001 0.000 0.292 177 I C 0.059 176.112 176.117 -0.106 0.000 0.989 177 I CA -0.723 60.525 61.300 -0.086 0.000 1.188 177 I CB 1.184 39.138 38.000 -0.076 0.000 1.342 177 I HN 0.084 nan 8.210 nan 0.000 0.457 178 R N 4.806 125.217 120.500 -0.148 0.000 2.836 178 R HA 0.692 5.033 4.340 0.001 0.000 0.269 178 R C -0.537 175.565 176.300 -0.330 0.000 1.010 178 R CA -0.942 55.032 56.100 -0.209 0.000 0.930 178 R CB 1.233 31.413 30.300 -0.200 0.000 1.218 178 R HN 0.496 nan 8.270 nan 0.000 0.473 179 R N -0.383 119.780 120.500 -0.562 0.000 3.531 179 R HA -0.166 4.175 4.340 0.001 0.000 0.280 179 R C -0.490 175.596 176.300 -0.358 0.000 1.130 179 R CA 0.788 56.273 56.100 -1.026 0.000 0.757 179 R CB -1.577 28.080 30.300 -1.071 0.000 1.218 179 R HN 0.633 nan 8.270 nan 0.000 0.454 180 M N 0.333 119.831 119.600 -0.169 0.000 2.255 180 M HA 0.280 4.761 4.480 0.001 0.000 0.336 180 M C -0.222 176.220 176.300 0.237 0.000 1.135 180 M CA 0.688 55.950 55.300 -0.062 0.000 1.145 180 M CB 1.501 33.880 32.600 -0.369 0.000 1.473 180 M HN 0.127 nan 8.290 nan 0.000 0.462 181 T N 3.342 118.013 114.554 0.194 0.000 2.933 181 T HA 0.674 5.024 4.350 0.001 0.000 0.305 181 T C -1.487 173.206 174.700 -0.011 0.000 1.092 181 T CA -0.685 61.497 62.100 0.136 0.000 1.008 181 T CB 1.557 70.429 68.868 0.008 0.000 1.102 181 T HN 0.464 nan 8.240 nan 0.000 0.469 182 V N 2.827 122.698 119.914 -0.071 0.000 2.443 182 V HA 0.528 4.649 4.120 0.001 0.000 0.293 182 V C -1.252 174.773 176.094 -0.114 0.000 1.021 182 V CA -0.879 61.402 62.300 -0.031 0.000 0.848 182 V CB 1.171 33.015 31.823 0.035 0.000 0.998 182 V HN 0.853 nan 8.190 nan 0.000 0.424 183 W N 2.977 124.240 121.300 -0.061 0.000 2.578 183 W HA 0.786 5.447 4.660 0.001 0.000 0.346 183 W C 0.928 177.195 176.519 -0.421 0.000 1.075 183 W CA 0.744 57.995 57.345 -0.156 0.000 1.233 183 W CB 1.194 30.718 29.460 0.105 0.000 1.358 183 W HN 1.032 nan 8.180 nan 0.000 0.574 184 G N 1.429 109.674 108.800 -0.925 0.000 2.498 184 G HA2 -0.306 3.654 3.960 0.001 0.000 0.251 184 G HA3 -0.306 3.654 3.960 0.001 0.000 0.251 184 G C -0.215 174.325 174.900 -0.599 0.000 1.170 184 G CA -0.241 44.086 45.100 -1.288 0.000 0.944 184 G HN 0.619 nan 8.290 nan 0.000 0.567 185 N N 0.795 119.294 118.700 -0.336 0.000 2.467 185 N HA 0.402 5.143 4.740 0.001 0.000 0.262 185 N C 1.490 176.894 175.510 -0.177 0.000 1.234 185 N CA 0.632 53.557 53.050 -0.208 0.000 0.952 185 N CB 0.783 39.144 38.487 -0.210 0.000 1.158 185 N HN 0.794 nan 8.380 nan 0.000 0.463 186 H N -0.832 118.193 119.070 -0.074 0.000 2.495 186 H HA 0.111 4.668 4.556 0.001 0.000 0.287 186 H C 1.018 176.324 175.328 -0.036 0.000 1.033 186 H CA 0.711 56.729 56.048 -0.050 0.000 1.307 186 H CB -0.268 29.471 29.762 -0.039 0.000 1.401 186 H HN 0.398 nan 8.280 nan 0.000 0.555 187 S N 0.489 115.728 115.700 -0.769 0.000 2.587 187 S HA -0.045 4.425 4.470 0.001 0.000 0.252 187 S C 2.117 176.604 174.600 -0.188 0.000 1.282 187 S CA -0.090 57.834 58.200 -0.460 0.000 0.977 187 S CB 0.171 63.094 63.200 -0.462 0.000 1.015 187 S HN 0.609 nan 8.310 nan 0.000 0.557 188 S N 0.251 115.871 115.700 -0.133 0.000 2.402 188 S HA -0.121 4.350 4.470 0.001 0.000 0.229 188 S C 1.851 176.411 174.600 -0.067 0.000 1.021 188 S CA 1.331 59.483 58.200 -0.080 0.000 0.974 188 S CB -1.853 61.308 63.200 -0.064 0.000 0.800 188 S HN 1.058 nan 8.310 nan 0.000 0.484 189 T N -0.081 114.423 114.554 -0.083 0.000 3.163 189 T HA 0.170 4.520 4.350 0.001 0.000 0.260 189 T C 0.868 175.557 174.700 -0.019 0.000 1.156 189 T CA -0.031 62.034 62.100 -0.057 0.000 1.072 189 T CB -0.674 68.153 68.868 -0.069 0.000 0.937 189 T HN 0.425 nan 8.240 nan 0.000 0.528 190 M N 2.091 121.671 119.600 -0.033 0.000 2.260 190 M HA 0.228 4.709 4.480 0.001 0.000 0.348 190 M C -1.045 175.344 176.300 0.148 0.000 1.342 190 M CA -0.260 55.046 55.300 0.010 0.000 1.040 190 M CB -0.370 32.213 32.600 -0.028 0.000 1.810 190 M HN 0.270 nan 8.290 nan 0.000 0.453 191 F N 10.072 130.055 119.950 0.054 0.000 2.347 191 F HA 0.632 5.160 4.527 0.001 0.000 0.366 191 F C -2.370 173.615 175.800 0.307 0.000 1.107 191 F CA -2.879 55.217 58.000 0.159 0.000 1.058 191 F CB 1.056 40.148 39.000 0.154 0.000 1.236 191 F HN 0.398 nan 8.300 nan 0.000 0.456 192 P HA 0.102 nan 4.420 nan 0.000 0.286 192 P C -0.975 176.162 177.300 -0.272 0.000 1.321 192 P CA -0.117 62.928 63.100 -0.091 0.000 0.790 192 P CB 1.161 32.924 31.700 0.104 0.000 0.897 193 D N 3.670 123.879 120.400 -0.320 0.000 2.295 193 D HA 0.107 4.747 4.640 0.001 0.000 0.248 193 D C 0.412 176.710 176.300 -0.002 0.000 1.154 193 D CA -0.306 53.636 54.000 -0.096 0.000 0.857 193 D CB 0.811 41.859 40.800 0.413 0.000 1.117 193 D HN 0.067 nan 8.370 nan 0.000 0.468 194 L N 4.133 125.182 121.223 -0.290 0.000 2.664 194 L HA 0.222 4.563 4.340 0.001 0.000 0.233 194 L C 1.360 177.943 176.870 -0.477 0.000 1.113 194 L CA 0.099 54.580 54.840 -0.599 0.000 0.896 194 L CB -0.338 40.917 42.059 -1.340 0.000 1.163 194 L HN 0.382 nan 8.230 nan 0.000 0.497 195 F N -0.945 118.968 119.950 -0.061 0.000 2.365 195 F HA -0.117 4.410 4.527 0.001 0.000 0.300 195 F C 2.173 177.788 175.800 -0.309 0.000 1.090 195 F CA 1.206 59.106 58.000 -0.167 0.000 1.408 195 F CB -0.311 38.606 39.000 -0.138 0.000 1.060 195 F HN 0.260 nan 8.300 nan 0.000 0.534 196 H N -1.507 117.743 119.070 0.301 0.000 2.893 196 H HA 0.483 5.040 4.556 0.001 0.000 0.270 196 H C 0.981 176.356 175.328 0.077 0.000 1.095 196 H CA 0.316 56.532 56.048 0.279 0.000 1.186 196 H CB -0.080 30.014 29.762 0.552 0.000 1.562 196 H HN 0.069 nan 8.280 nan 0.000 0.536 197 A N 1.625 124.479 122.820 0.057 0.000 2.425 197 A HA 0.266 4.586 4.320 0.001 0.000 0.242 197 A C 0.195 177.710 177.584 -0.114 0.000 1.077 197 A CA 0.049 52.033 52.037 -0.089 0.000 0.781 197 A CB 0.582 19.495 19.000 -0.146 0.000 1.020 197 A HN 0.326 nan 8.150 nan 0.000 0.494 198 E N 0.112 120.228 120.200 -0.140 0.000 2.317 198 E HA 0.525 4.875 4.350 0.001 0.000 0.270 198 E C -1.671 174.857 176.600 -0.119 0.000 0.885 198 E CA -0.850 55.479 56.400 -0.117 0.000 0.760 198 E CB 2.347 31.986 29.700 -0.103 0.000 1.227 198 E HN 0.302 nan 8.360 nan 0.000 0.434 199 V N 3.218 123.069 119.914 -0.105 0.000 2.349 199 V HA 0.215 4.335 4.120 0.001 0.000 0.284 199 V C -0.189 175.857 176.094 -0.079 0.000 1.014 199 V CA -0.622 61.620 62.300 -0.097 0.000 0.826 199 V CB 0.798 32.555 31.823 -0.109 0.000 1.009 199 V HN 0.749 nan 8.190 nan 0.000 0.431 206 R N 1.032 121.499 120.500 -0.055 0.000 2.368 206 R HA 0.416 4.756 4.340 0.001 0.000 0.302 206 R C -2.777 173.484 176.300 -0.066 0.000 1.002 206 R CA -1.751 54.317 56.100 -0.053 0.000 0.929 206 R CB 1.349 31.615 30.300 -0.057 0.000 1.073 206 R HN -0.010 nan 8.270 nan 0.000 0.464 207 P HA -0.076 nan 4.420 nan 0.000 0.262 207 P C 0.110 177.348 177.300 -0.104 0.000 1.182 207 P CA 0.440 63.503 63.100 -0.062 0.000 0.761 207 P CB 0.698 32.378 31.700 -0.033 0.000 0.795 208 A N 4.847 127.578 122.820 -0.147 0.000 1.908 208 A HA -0.150 4.170 4.320 0.001 0.000 0.218 208 A C 1.650 179.101 177.584 -0.222 0.000 1.181 208 A CA 1.517 53.428 52.037 -0.210 0.000 0.627 208 A CB -1.204 17.622 19.000 -0.290 0.000 0.818 208 A HN 0.494 nan 8.150 nan 0.000 0.445 209 L N 0.078 121.173 121.223 -0.213 0.000 2.633 209 L HA -0.015 4.325 4.340 0.001 0.000 0.235 209 L C 1.743 178.550 176.870 -0.107 0.000 1.163 209 L CA 1.200 55.933 54.840 -0.178 0.000 0.859 209 L CB -1.608 40.366 42.059 -0.141 0.000 0.973 209 L HN 0.546 nan 8.230 nan 0.000 0.451 210 E N -0.745 119.394 120.200 -0.102 0.000 2.340 210 E HA 0.036 4.387 4.350 0.001 0.000 0.194 210 E C 1.912 178.455 176.600 -0.096 0.000 0.996 210 E CA 0.179 56.533 56.400 -0.077 0.000 0.869 210 E CB 0.400 30.063 29.700 -0.062 0.000 0.835 210 E HN 0.447 nan 8.360 nan 0.000 0.493 211 L N 0.138 121.281 121.223 -0.132 0.000 2.515 211 L HA 0.164 4.504 4.340 0.001 0.000 0.223 211 L C 0.806 177.552 176.870 -0.207 0.000 1.079 211 L CA -0.072 54.673 54.840 -0.158 0.000 0.857 211 L CB 0.621 42.578 42.059 -0.170 0.000 1.050 211 L HN -0.041 nan 8.230 nan 0.000 0.476 215 M N 0.130 119.803 119.600 0.123 0.000 2.213 215 M HA -0.057 4.424 4.480 0.001 0.000 0.263 215 M C 1.779 178.187 176.300 0.181 0.000 1.062 215 M CA 1.617 57.001 55.300 0.140 0.000 1.105 215 M CB -1.121 31.525 32.600 0.077 0.000 1.385 215 M HN 0.791 nan 8.290 nan 0.000 0.417 216 E N -0.758 119.548 120.200 0.177 0.000 2.058 216 E HA -0.265 4.086 4.350 0.001 0.000 0.194 216 E C 2.015 178.748 176.600 0.222 0.000 0.997 216 E CA 1.590 58.093 56.400 0.173 0.000 0.801 216 E CB -0.259 29.529 29.700 0.148 0.000 0.746 216 E HN 0.571 nan 8.360 nan 0.000 0.450 217 W N 0.327 121.682 121.300 0.091 0.000 2.381 217 W HA -0.251 4.409 4.660 0.000 0.000 0.301 217 W C 2.043 178.686 176.519 0.207 0.000 1.205 217 W CA 1.659 59.071 57.345 0.112 0.000 1.285 217 W CB -0.578 28.919 29.460 0.062 0.000 1.133 217 W HN 0.228 nan 8.180 nan 0.000 0.521 218 Y N 1.688 122.017 120.300 0.048 0.000 2.097 218 Y HA -0.252 4.299 4.550 0.001 0.000 0.282 218 Y C 2.371 178.259 175.900 -0.020 0.000 1.152 218 Y CA 2.519 60.534 58.100 -0.142 0.000 1.136 218 Y CB -1.188 37.188 38.460 -0.140 0.000 0.975 218 Y HN 0.245 nan 8.280 nan 0.000 0.498 219 E N -0.547 119.690 120.200 0.062 0.000 2.072 219 E HA -0.136 4.214 4.350 0.001 0.000 0.190 219 E C 1.792 178.402 176.600 0.016 0.000 0.982 219 E CA 1.016 57.453 56.400 0.061 0.000 0.803 219 E CB 0.128 29.941 29.700 0.188 0.000 0.755 219 E HN 0.248 nan 8.360 nan 0.000 0.453 220 K N -0.184 120.222 120.400 0.009 0.000 2.356 220 K HA 0.066 4.387 4.320 0.001 0.000 0.195 220 K C 1.725 178.284 176.600 -0.069 0.000 1.037 220 K CA 0.355 56.635 56.287 -0.012 0.000 1.014 220 K CB 0.985 33.504 32.500 0.031 0.000 0.815 220 K HN 0.110 nan 8.250 nan 0.000 0.507 221 V N -0.459 119.339 119.914 -0.193 0.000 3.029 221 V HA 0.007 4.128 4.120 0.001 0.000 0.230 221 V C 1.731 177.596 176.094 -0.383 0.000 1.254 221 V CA 0.122 62.252 62.300 -0.282 0.000 1.276 221 V CB -0.472 31.144 31.823 -0.344 0.000 1.080 221 V HN -0.006 nan 8.190 nan 0.000 0.495 222 F N 1.558 120.989 119.950 -0.864 0.000 2.046 222 F HA -0.190 4.337 4.527 0.001 0.000 0.297 222 F C 2.230 177.878 175.800 -0.253 0.000 1.123 222 F CA 2.015 59.601 58.000 -0.690 0.000 1.199 222 F CB -0.220 38.268 39.000 -0.854 0.000 0.972 222 F HN -0.006 nan 8.300 nan 0.000 0.474 223 I N 0.960 121.465 120.570 -0.109 0.000 2.127 223 I HA -0.214 3.956 4.170 0.001 0.000 0.241 223 I C -0.263 175.748 176.117 -0.176 0.000 1.075 223 I CA 1.711 62.936 61.300 -0.124 0.000 1.334 223 I CB -3.030 34.989 38.000 0.031 0.000 1.040 223 I HN 0.153 nan 8.210 nan 0.000 0.405 224 P HA -0.085 nan 4.420 nan 0.000 0.216 224 P C 1.799 179.022 177.300 -0.129 0.000 1.153 224 P CA 1.607 64.642 63.100 -0.108 0.000 0.848 224 P CB -0.140 31.512 31.700 -0.080 0.000 0.787 225 T N -0.775 113.678 114.554 -0.167 0.000 2.746 225 T HA -0.090 4.260 4.350 0.001 0.000 0.267 225 T C 1.844 176.435 174.700 -0.181 0.000 1.039 225 T CA 1.183 63.195 62.100 -0.148 0.000 1.142 225 T CB -1.014 67.775 68.868 -0.131 0.000 0.866 225 T HN -0.114 nan 8.240 nan 0.000 0.444 226 V N 1.715 121.445 119.914 -0.306 0.000 2.343 226 V HA -0.142 3.978 4.120 0.001 0.000 0.247 226 V C 2.890 178.884 176.094 -0.166 0.000 1.051 226 V CA 1.635 63.761 62.300 -0.290 0.000 1.036 226 V CB -1.169 30.369 31.823 -0.476 0.000 0.654 226 V HN 0.525 nan 8.190 nan 0.000 0.451 227 A N -0.990 121.741 122.820 -0.148 0.000 1.933 227 A HA -0.238 4.082 4.320 0.001 0.000 0.218 227 A C 2.200 179.746 177.584 -0.062 0.000 1.175 227 A CA 1.757 53.742 52.037 -0.088 0.000 0.628 227 A CB -0.374 18.580 19.000 -0.076 0.000 0.814 227 A HN 0.493 nan 8.150 nan 0.000 0.444 228 Q N -0.788 118.972 119.800 -0.066 0.000 2.360 228 Q HA 0.025 4.365 4.340 0.001 0.000 0.202 228 Q C 1.832 177.812 176.000 -0.034 0.000 0.915 228 Q CA 0.215 55.992 55.803 -0.042 0.000 0.943 228 Q CB -0.003 28.711 28.738 -0.040 0.000 1.064 228 Q HN 0.536 nan 8.270 nan 0.000 0.511 229 R N 0.038 120.512 120.500 -0.044 0.000 2.103 229 R HA -0.114 4.226 4.340 0.001 0.000 0.242 229 R C 2.033 178.327 176.300 -0.011 0.000 1.142 229 R CA 2.138 58.220 56.100 -0.030 0.000 0.960 229 R CB -1.036 29.241 30.300 -0.039 0.000 0.858 229 R HN 0.342 nan 8.270 nan 0.000 0.439 230 G N -0.732 108.064 108.800 -0.006 0.000 2.440 230 G HA2 -0.244 3.716 3.960 0.001 0.000 0.218 230 G HA3 -0.244 3.716 3.960 0.001 0.000 0.218 230 G C 1.521 176.425 174.900 0.007 0.000 1.154 230 G CA 0.854 45.958 45.100 0.006 0.000 0.767 230 G HN 0.503 nan 8.290 nan 0.000 0.552 231 A N 0.951 123.772 122.820 0.002 0.000 1.968 231 A HA 0.390 4.710 4.320 0.001 0.000 0.217 231 A C 2.767 180.353 177.584 0.002 0.000 1.169 231 A CA 1.921 53.959 52.037 0.003 0.000 0.638 231 A CB -0.590 18.410 19.000 -0.002 0.000 0.812 231 A HN 0.710 nan 8.150 nan 0.000 0.446 232 A N 0.179 122.998 122.820 -0.001 0.000 1.933 232 A HA -0.044 4.277 4.320 0.001 0.000 0.218 232 A C 1.966 179.554 177.584 0.006 0.000 1.175 232 A CA 1.533 53.572 52.037 0.002 0.000 0.628 232 A CB -0.445 18.555 19.000 -0.001 0.000 0.814 232 A HN 0.404 nan 8.150 nan 0.000 0.444 233 I N 0.067 120.642 120.570 0.008 0.000 2.226 233 I HA -0.215 3.956 4.170 0.001 0.000 0.245 233 I C 2.404 178.529 176.117 0.013 0.000 1.100 233 I CA 1.232 62.539 61.300 0.012 0.000 1.374 233 I CB -1.223 36.786 38.000 0.015 0.000 1.057 233 I HN 0.305 nan 8.210 nan 0.000 0.413 234 I N 0.390 120.968 120.570 0.012 0.000 2.226 234 I HA -0.305 3.866 4.170 0.001 0.000 0.245 234 I C 2.635 178.758 176.117 0.010 0.000 1.100 234 I CA 1.257 62.564 61.300 0.012 0.000 1.374 234 I CB -0.356 37.651 38.000 0.012 0.000 1.057 234 I HN 0.334 nan 8.210 nan 0.000 0.413 235 Q N 0.333 120.139 119.800 0.009 0.000 2.167 235 Q HA -0.137 4.203 4.340 0.001 0.000 0.202 235 Q C 2.398 178.403 176.000 0.008 0.000 0.970 235 Q CA 1.576 57.383 55.803 0.008 0.000 0.855 235 Q CB -0.077 28.664 28.738 0.006 0.000 0.911 235 Q HN 0.583 nan 8.270 nan 0.000 0.438 236 A N 0.978 123.804 122.820 0.009 0.000 1.861 236 A HA -0.065 4.255 4.320 0.001 0.000 0.212 236 A C 1.964 179.555 177.584 0.011 0.000 1.199 236 A CA 0.753 52.796 52.037 0.010 0.000 0.613 236 A CB -0.117 18.890 19.000 0.011 0.000 0.846 236 A HN 0.131 nan 8.150 nan 0.000 0.446 237 R N -1.812 118.695 120.500 0.012 0.000 2.173 237 R HA 0.185 4.525 4.340 0.001 0.000 0.208 237 R C 1.310 177.617 176.300 0.012 0.000 1.035 237 R CA 0.675 56.783 56.100 0.013 0.000 1.004 237 R CB -0.002 30.308 30.300 0.016 0.000 0.917 237 R HN 0.718 nan 8.270 nan 0.000 0.462 238 G N 0.225 109.032 108.800 0.011 0.000 2.141 238 G HA2 -0.239 3.721 3.960 0.001 0.000 0.242 238 G HA3 -0.239 3.721 3.960 0.001 0.000 0.242 238 G C -0.097 174.809 174.900 0.011 0.000 0.982 238 G CA 0.080 45.186 45.100 0.010 0.000 0.662 238 G HN 0.628 nan 8.290 nan 0.000 0.527 239 A N -0.669 122.159 122.820 0.014 0.000 2.606 239 A HA 0.947 5.268 4.320 0.001 0.000 0.293 239 A C 0.329 177.926 177.584 0.022 0.000 1.082 239 A CA 0.647 52.695 52.037 0.017 0.000 0.685 239 A CB 0.680 19.692 19.000 0.019 0.000 1.284 239 A HN 1.936 nan 8.150 nan 0.000 0.408 240 S N 0.599 116.314 115.700 0.025 0.000 2.576 240 S HA 0.310 4.780 4.470 0.001 0.000 0.272 240 S C 0.642 175.261 174.600 0.032 0.000 1.352 240 S CA 0.329 58.545 58.200 0.028 0.000 1.021 240 S CB 0.380 63.598 63.200 0.030 0.000 0.887 240 S HN 1.822 nan 8.310 nan 0.000 0.542 241 S N 0.545 116.264 115.700 0.031 0.000 4.069 241 S HA 0.442 4.913 4.470 0.001 0.000 0.192 241 S C 1.146 175.771 174.600 0.041 0.000 1.441 241 S CA -0.386 57.834 58.200 0.034 0.000 0.994 241 S CB -0.467 62.750 63.200 0.028 0.000 1.456 241 S HN 0.981 nan 8.310 nan 0.000 0.458 242 A N 2.179 125.029 122.820 0.050 0.000 1.933 242 A HA 0.168 4.488 4.320 0.001 0.000 0.218 242 A C 2.378 180.000 177.584 0.064 0.000 1.175 242 A CA 1.405 53.480 52.037 0.063 0.000 0.628 242 A CB -1.161 17.888 19.000 0.082 0.000 0.814 242 A HN 0.952 nan 8.150 nan 0.000 0.444 243 A N 0.291 123.147 122.820 0.060 0.000 1.898 243 A HA -0.058 4.262 4.320 0.001 0.000 0.216 243 A C 2.491 180.102 177.584 0.044 0.000 1.181 243 A CA 2.199 54.268 52.037 0.053 0.000 0.620 243 A CB -0.911 18.116 19.000 0.046 0.000 0.819 243 A HN 0.929 nan 8.150 nan 0.000 0.442 244 S N -0.025 115.700 115.700 0.041 0.000 2.428 244 S HA 0.169 4.639 4.470 0.001 0.000 0.230 244 S C 2.002 176.627 174.600 0.041 0.000 1.014 244 S CA 1.038 59.261 58.200 0.038 0.000 0.957 244 S CB -0.436 62.784 63.200 0.034 0.000 0.784 244 S HN 0.784 nan 8.310 nan 0.000 0.499 245 A N 2.045 124.890 122.820 0.041 0.000 1.897 245 A HA 0.429 4.749 4.320 0.001 0.000 0.215 245 A C 2.495 180.102 177.584 0.039 0.000 1.181 245 A CA 1.370 53.431 52.037 0.039 0.000 0.620 245 A CB -1.350 17.672 19.000 0.037 0.000 0.821 245 A HN 0.759 nan 8.150 nan 0.000 0.443 246 A N 0.424 123.270 122.820 0.044 0.000 1.933 246 A HA -0.212 4.108 4.320 0.001 0.000 0.218 246 A C 1.935 179.541 177.584 0.037 0.000 1.175 246 A CA 2.066 54.128 52.037 0.042 0.000 0.628 246 A CB -0.778 18.254 19.000 0.052 0.000 0.814 246 A HN 0.658 nan 8.150 nan 0.000 0.444 247 N N 0.216 118.940 118.700 0.039 0.000 2.084 247 N HA -0.088 4.653 4.740 0.001 0.000 0.190 247 N C 1.744 177.282 175.510 0.047 0.000 1.030 247 N CA 1.989 55.062 53.050 0.038 0.000 0.849 247 N CB -0.354 38.155 38.487 0.038 0.000 1.012 247 N HN 0.333 nan 8.380 nan 0.000 0.423 248 A N 0.203 123.055 122.820 0.053 0.000 1.933 248 A HA 0.027 4.348 4.320 0.001 0.000 0.218 248 A C 2.335 179.968 177.584 0.081 0.000 1.175 248 A CA 1.852 53.930 52.037 0.069 0.000 0.628 248 A CB -1.248 17.792 19.000 0.066 0.000 0.814 248 A HN 0.484 nan 8.150 nan 0.000 0.444 249 A N -0.106 122.746 122.820 0.054 0.000 1.930 249 A HA -0.034 4.286 4.320 0.001 0.000 0.217 249 A C 1.988 179.616 177.584 0.072 0.000 1.175 249 A CA 1.556 53.617 52.037 0.040 0.000 0.627 249 A CB -0.437 18.570 19.000 0.011 0.000 0.815 249 A HN 0.401 nan 8.150 nan 0.000 0.443 250 I N 0.374 120.973 120.570 0.049 0.000 2.179 250 I HA -0.204 3.966 4.170 0.001 0.000 0.242 250 I C 2.303 178.454 176.117 0.058 0.000 1.088 250 I CA 1.513 62.831 61.300 0.030 0.000 1.357 250 I CB -1.675 36.328 38.000 0.005 0.000 1.051 250 I HN 0.478 nan 8.210 nan 0.000 0.409 251 E N -0.531 119.713 120.200 0.072 0.000 2.106 251 E HA -0.251 4.100 4.350 0.001 0.000 0.192 251 E C 2.185 178.852 176.600 0.111 0.000 0.984 251 E CA 0.837 57.281 56.400 0.072 0.000 0.806 251 E CB -0.331 29.404 29.700 0.059 0.000 0.750 251 E HN 0.518 nan 8.360 nan 0.000 0.458 252 H N 1.453 120.548 119.070 0.042 0.000 2.290 252 H HA -0.134 4.423 4.556 0.000 0.000 0.298 252 H C 2.009 177.452 175.328 0.192 0.000 1.087 252 H CA 1.372 57.463 56.048 0.070 0.000 1.291 252 H CB 0.067 29.865 29.762 0.060 0.000 1.369 252 H HN 0.083 nan 8.280 nan 0.000 0.492 253 I N 1.087 121.911 120.570 0.423 0.000 2.202 253 I HA -0.206 3.964 4.170 0.001 0.000 0.242 253 I C 2.922 179.137 176.117 0.163 0.000 1.091 253 I CA 0.955 62.457 61.300 0.337 0.000 1.368 253 I CB -1.031 37.028 38.000 0.098 0.000 1.058 253 I HN 0.272 nan 8.210 nan 0.000 0.410 254 R N 1.146 121.691 120.500 0.075 0.000 2.094 254 R HA -0.225 4.115 4.340 0.001 0.000 0.239 254 R C 1.728 178.073 176.300 0.076 0.000 1.137 254 R CA 2.258 58.375 56.100 0.029 0.000 0.943 254 R CB -0.173 30.133 30.300 0.011 0.000 0.850 254 R HN 0.288 nan 8.270 nan 0.000 0.433 255 D N -0.862 119.594 120.400 0.092 0.000 2.264 255 D HA -0.166 4.475 4.640 0.001 0.000 0.208 255 D C 1.389 177.795 176.300 0.177 0.000 0.966 255 D CA 0.641 54.695 54.000 0.090 0.000 0.864 255 D CB -0.263 40.555 40.800 0.031 0.000 0.933 255 D HN 0.398 nan 8.370 nan 0.000 0.499 256 W N 1.927 123.220 121.300 -0.011 0.000 2.488 256 W HA 0.180 4.841 4.660 0.002 0.000 0.304 256 W C 2.216 178.784 176.519 0.083 0.000 1.175 256 W CA 1.357 58.726 57.345 0.039 0.000 1.365 256 W CB -0.835 28.652 29.460 0.046 0.000 1.131 256 W HN -0.066 nan 8.180 nan 0.000 0.520 257 A N 0.524 123.446 122.820 0.170 0.000 1.898 257 A HA -0.085 4.235 4.320 0.001 0.000 0.216 257 A C 2.260 179.885 177.584 0.067 0.000 1.181 257 A CA 1.960 54.021 52.037 0.040 0.000 0.620 257 A CB -0.816 18.194 19.000 0.016 0.000 0.819 257 A HN 0.327 nan 8.150 nan 0.000 0.442 258 L N -2.083 119.182 121.223 0.070 0.000 2.194 258 L HA 0.430 4.771 4.340 0.001 0.000 0.197 258 L C 1.236 178.151 176.870 0.075 0.000 1.106 258 L CA 0.645 55.517 54.840 0.053 0.000 0.785 258 L CB -0.574 41.503 42.059 0.030 0.000 0.960 258 L HN 0.559 nan 8.230 nan 0.000 0.465 259 G N -0.598 108.254 108.800 0.086 0.000 2.352 259 G HA2 0.222 4.182 3.960 0.001 0.000 0.305 259 G HA3 0.222 4.182 3.960 0.001 0.000 0.305 259 G C -0.834 174.108 174.900 0.070 0.000 1.537 259 G CA -0.362 44.791 45.100 0.088 0.000 0.959 259 G HN 0.120 nan 8.290 nan 0.000 0.668 260 T N 0.331 114.927 114.554 0.071 0.000 2.899 260 T HA 0.770 5.121 4.350 0.001 0.000 0.284 260 T C -1.863 172.867 174.700 0.050 0.000 1.004 260 T CA -1.168 60.968 62.100 0.058 0.000 1.043 260 T CB 1.720 70.632 68.868 0.073 0.000 1.013 260 T HN 0.555 nan 8.240 nan 0.000 0.518 261 P HA 0.230 nan 4.420 nan 0.000 0.271 261 P C -0.270 177.046 177.300 0.028 0.000 1.218 261 P CA -0.346 62.769 63.100 0.024 0.000 0.780 261 P CB 0.462 32.168 31.700 0.009 0.000 0.901 262 E N 1.117 121.331 120.200 0.023 0.000 2.465 262 E HA 0.257 4.607 4.350 0.001 0.000 0.260 262 E C 1.339 177.949 176.600 0.017 0.000 0.980 262 E CA 1.362 57.778 56.400 0.027 0.000 0.927 262 E CB -0.735 28.977 29.700 0.021 0.000 0.934 262 E HN 0.773 nan 8.360 nan 0.000 0.459 263 G N 3.371 112.191 108.800 0.033 0.000 2.184 263 G HA2 -0.282 3.678 3.960 0.001 0.000 0.264 263 G HA3 -0.282 3.678 3.960 0.001 0.000 0.264 263 G C 0.110 174.987 174.900 -0.039 0.000 0.975 263 G CA 0.386 45.496 45.100 0.016 0.000 0.642 263 G HN 0.694 nan 8.290 nan 0.000 0.536 264 D N -1.057 119.327 120.400 -0.027 0.000 2.585 264 D HA 0.765 5.405 4.640 0.001 0.000 0.254 264 D C -0.222 176.110 176.300 0.053 0.000 1.067 264 D CA -0.170 53.748 54.000 -0.137 0.000 1.090 264 D CB 1.269 42.002 40.800 -0.111 0.000 1.408 264 D HN 0.544 nan 8.370 nan 0.000 0.554 265 W N 0.548 121.860 121.300 0.020 0.000 3.025 265 W HA 0.639 5.300 4.660 0.000 0.000 0.343 265 W C -1.598 174.906 176.519 -0.024 0.000 1.246 265 W CA -0.995 56.343 57.345 -0.012 0.000 1.178 265 W CB -0.198 29.249 29.460 -0.023 0.000 1.463 265 W HN 0.309 nan 8.180 nan 0.000 0.578 266 V N -1.404 118.664 119.914 0.256 0.000 3.156 266 V HA 0.871 4.991 4.120 0.001 0.000 0.311 266 V C -0.662 175.333 176.094 -0.164 0.000 1.208 266 V CA -1.251 60.992 62.300 -0.095 0.000 1.063 266 V CB 1.266 32.935 31.823 -0.256 0.000 1.098 266 V HN 0.695 nan 8.190 nan 0.000 0.452 267 S N 1.610 117.036 115.700 -0.457 0.000 2.475 267 S HA 0.853 5.323 4.470 0.001 0.000 0.298 267 S C -0.520 173.921 174.600 -0.266 0.000 1.119 267 S CA -0.545 57.499 58.200 -0.259 0.000 1.085 267 S CB 0.875 64.025 63.200 -0.083 0.000 1.028 267 S HN 0.723 nan 8.310 nan 0.000 0.489 268 M N 2.307 121.757 119.600 -0.251 0.000 2.371 268 M HA 0.474 4.954 4.480 0.001 0.000 0.287 268 M C -0.949 175.256 176.300 -0.158 0.000 1.149 268 M CA -0.614 54.532 55.300 -0.258 0.000 0.929 268 M CB 2.215 34.471 32.600 -0.574 0.000 1.683 268 M HN 0.657 nan 8.290 nan 0.000 0.470 269 A N 2.962 125.746 122.820 -0.060 0.000 2.269 269 A HA 0.738 5.059 4.320 0.001 0.000 0.302 269 A C -0.390 177.201 177.584 0.012 0.000 1.266 269 A CA -0.521 51.507 52.037 -0.015 0.000 0.894 269 A CB 0.131 19.134 19.000 0.005 0.000 1.147 269 A HN 0.808 nan 8.150 nan 0.000 0.537 270 V N -0.018 119.954 119.914 0.096 0.000 3.130 270 V HA 0.745 4.866 4.120 0.001 0.000 0.310 270 V C -3.209 173.031 176.094 0.243 0.000 1.158 270 V CA -2.898 59.463 62.300 0.102 0.000 1.029 270 V CB 1.810 33.594 31.823 -0.065 0.000 1.057 270 V HN 0.542 nan 8.190 nan 0.000 0.436 271 P HA 0.146 nan 4.420 nan 0.000 0.262 271 P C -0.024 177.397 177.300 0.201 0.000 1.199 271 P CA 0.697 63.887 63.100 0.150 0.000 0.763 271 P CB 0.447 32.069 31.700 -0.130 0.000 0.790 272 S N 3.153 119.023 115.700 0.283 0.000 2.572 272 S HA 0.050 4.520 4.470 0.001 0.000 0.279 272 S C 0.613 175.282 174.600 0.114 0.000 1.341 272 S CA 0.013 58.381 58.200 0.280 0.000 1.043 272 S CB 0.067 63.464 63.200 0.327 0.000 0.887 272 S HN 0.393 nan 8.310 nan 0.000 0.516 273 Q N 2.307 122.126 119.800 0.031 0.000 2.135 273 Q HA 0.287 4.628 4.340 0.001 0.000 0.231 273 Q C 0.961 176.949 176.000 -0.019 0.000 0.817 273 Q CA 0.270 56.069 55.803 -0.007 0.000 1.073 273 Q CB 0.812 29.522 28.738 -0.047 0.000 1.176 273 Q HN 1.142 nan 8.270 nan 0.000 0.478 274 G N 0.787 109.594 108.800 0.012 0.000 2.176 274 G HA2 -0.237 3.724 3.960 0.001 0.000 0.232 274 G HA3 -0.237 3.724 3.960 0.001 0.000 0.232 274 G C 0.073 174.965 174.900 -0.013 0.000 0.986 274 G CA -0.113 44.990 45.100 0.004 0.000 0.643 274 G HN 0.346 nan 8.290 nan 0.000 0.522 278 G N 0.539 109.395 108.800 0.094 0.000 2.157 278 G HA2 -0.263 3.697 3.960 0.001 0.000 0.248 278 G HA3 -0.263 3.697 3.960 0.001 0.000 0.248 278 G C -0.033 174.874 174.900 0.010 0.000 0.979 278 G CA 0.096 45.218 45.100 0.036 0.000 0.650 278 G HN 0.147 nan 8.290 nan 0.000 0.529 279 I N 1.652 122.239 120.570 0.028 0.000 2.556 279 I HA 0.220 4.391 4.170 0.001 0.000 0.284 279 I C -1.572 174.536 176.117 -0.014 0.000 1.114 279 I CA -2.708 58.537 61.300 -0.092 0.000 1.418 279 I CB 0.141 38.014 38.000 -0.212 0.000 1.394 279 I HN -0.117 nan 8.210 nan 0.000 0.552 280 P HA -0.040 nan 4.420 nan 0.000 0.264 280 P C 0.074 177.409 177.300 0.058 0.000 1.179 280 P CA 0.121 63.232 63.100 0.018 0.000 0.763 280 P CB 0.521 32.233 31.700 0.019 0.000 0.806 281 E N 2.043 122.279 120.200 0.060 0.000 2.392 281 E HA 0.238 4.589 4.350 0.001 0.000 0.264 281 E C 1.186 177.853 176.600 0.113 0.000 1.024 281 E CA 0.554 57.003 56.400 0.081 0.000 0.903 281 E CB -0.219 29.515 29.700 0.057 0.000 0.963 281 E HN 0.695 nan 8.360 nan 0.000 0.432 282 G N 4.127 113.022 108.800 0.158 0.000 2.358 282 G HA2 -0.298 3.662 3.960 0.001 0.000 0.224 282 G HA3 -0.298 3.662 3.960 0.001 0.000 0.224 282 G C 0.517 175.588 174.900 0.286 0.000 1.073 282 G CA 0.140 45.385 45.100 0.242 0.000 0.635 282 G HN 0.761 nan 8.290 nan 0.000 0.509 283 I N 0.630 121.326 120.570 0.209 0.000 2.588 283 I HA 0.611 4.782 4.170 0.001 0.000 0.283 283 I C 0.609 176.889 176.117 0.272 0.000 1.119 283 I CA -1.021 60.407 61.300 0.212 0.000 1.419 283 I CB 1.257 39.360 38.000 0.173 0.000 1.394 283 I HN -0.052 nan 8.210 nan 0.000 0.562 284 V N 7.093 127.164 119.914 0.261 0.000 2.415 284 V HA 0.113 4.234 4.120 0.001 0.000 0.267 284 V C -0.387 175.844 176.094 0.228 0.000 1.042 284 V CA 0.156 62.606 62.300 0.251 0.000 1.000 284 V CB -0.395 31.556 31.823 0.214 0.000 1.015 284 V HN 0.643 nan 8.190 nan 0.000 0.478 285 Y N 3.580 123.915 120.300 0.057 0.000 2.425 285 Y HA 0.486 5.036 4.550 0.001 0.000 0.344 285 Y C 0.374 176.107 175.900 -0.278 0.000 0.969 285 Y CA -0.499 57.518 58.100 -0.138 0.000 1.052 285 Y CB 2.128 40.435 38.460 -0.254 0.000 1.215 285 Y HN 0.541 nan 8.280 nan 0.000 0.451 286 S N 5.078 120.523 115.700 -0.426 0.000 2.531 286 S HA 0.515 4.985 4.470 0.001 0.000 0.279 286 S C -1.151 173.231 174.600 -0.363 0.000 1.305 286 S CA 0.117 58.141 58.200 -0.294 0.000 1.058 286 S CB -0.368 62.678 63.200 -0.255 0.000 0.899 286 S HN 0.473 nan 8.310 nan 0.000 0.493 287 F N 4.433 124.293 119.950 -0.149 0.000 2.629 287 F HA 0.564 5.092 4.527 0.000 0.000 0.316 287 F C -2.166 173.296 175.800 -0.563 0.000 1.081 287 F CA -2.035 55.764 58.000 -0.335 0.000 0.954 287 F CB 1.910 40.850 39.000 -0.100 0.000 1.337 287 F HN 0.354 nan 8.300 nan 0.000 0.474 288 P HA 0.380 nan 4.420 nan 0.000 0.285 288 P C -1.359 175.666 177.300 -0.459 0.000 1.259 288 P CA -0.227 62.459 63.100 -0.691 0.000 0.794 288 P CB 1.661 32.602 31.700 -1.266 0.000 0.940 289 V N -0.033 119.712 119.914 -0.283 0.000 3.087 289 V HA 0.815 4.936 4.120 0.001 0.000 0.306 289 V C -0.418 175.665 176.094 -0.019 0.000 1.187 289 V CA -0.833 61.368 62.300 -0.164 0.000 0.999 289 V CB 1.728 33.422 31.823 -0.214 0.000 1.049 289 V HN 0.679 nan 8.190 nan 0.000 0.431 290 T N 0.400 114.972 114.554 0.030 0.000 2.918 290 T HA 0.969 5.319 4.350 0.001 0.000 0.286 290 T C -0.183 174.568 174.700 0.086 0.000 1.026 290 T CA -0.130 62.023 62.100 0.089 0.000 1.031 290 T CB 1.693 70.626 68.868 0.109 0.000 1.046 290 T HN 2.249 nan 8.240 nan 0.000 0.479 291 A N 1.296 124.177 122.820 0.100 0.000 2.556 291 A HA 0.894 5.215 4.320 0.001 0.000 0.294 291 A C -1.063 176.600 177.584 0.130 0.000 1.091 291 A CA -1.021 51.103 52.037 0.145 0.000 0.704 291 A CB 2.005 21.122 19.000 0.195 0.000 1.300 291 A HN 0.905 nan 8.150 nan 0.000 0.406 292 K N 1.261 121.746 120.400 0.141 0.000 2.565 292 K HA 0.439 4.759 4.320 0.001 0.000 0.251 292 K C -1.243 175.419 176.600 0.103 0.000 0.956 292 K CA -0.124 56.224 56.287 0.102 0.000 0.809 292 K CB 0.844 33.385 32.500 0.068 0.000 1.267 292 K HN 0.645 nan 8.250 nan 0.000 0.438 293 D N 3.951 124.403 120.400 0.086 0.000 2.720 293 D HA -0.230 4.411 4.640 0.001 0.000 0.229 293 D C 0.601 176.933 176.300 0.054 0.000 1.198 293 D CA 2.011 56.046 54.000 0.059 0.000 0.639 293 D CB -0.989 39.831 40.800 0.033 0.000 1.003 293 D HN 1.098 nan 8.370 nan 0.000 0.411 294 G N -1.522 107.334 108.800 0.093 0.000 2.175 294 G HA2 -0.039 3.922 3.960 0.001 0.000 0.244 294 G HA3 -0.039 3.922 3.960 0.001 0.000 0.244 294 G C 0.241 175.278 174.900 0.227 0.000 0.982 294 G CA 0.388 45.502 45.100 0.024 0.000 0.641 294 G HN 1.256 nan 8.290 nan 0.000 0.527 295 A N -0.334 122.638 122.820 0.255 0.000 2.374 295 A HA 0.874 5.194 4.320 0.001 0.000 0.305 295 A C -0.545 177.124 177.584 0.142 0.000 1.053 295 A CA -0.331 51.796 52.037 0.150 0.000 0.726 295 A CB 1.121 20.129 19.000 0.013 0.000 1.229 295 A HN 1.638 nan 8.150 nan 0.000 0.431 296 Y N 0.009 120.348 120.300 0.064 0.000 2.587 296 Y HA 0.905 5.455 4.550 0.000 0.000 0.337 296 Y C -0.211 175.640 175.900 -0.082 0.000 1.065 296 Y CA -1.639 56.419 58.100 -0.069 0.000 1.126 296 Y CB 1.314 39.609 38.460 -0.274 0.000 1.279 296 Y HN 0.637 nan 8.280 nan 0.000 0.489 297 R N 1.113 121.725 120.500 0.187 0.000 2.548 297 R HA 0.529 4.869 4.340 0.001 0.000 0.280 297 R C -1.767 174.543 176.300 0.018 0.000 1.061 297 R CA -1.107 55.035 56.100 0.071 0.000 0.915 297 R CB 2.701 32.999 30.300 -0.004 0.000 1.210 297 R HN 0.627 nan 8.270 nan 0.000 0.442 298 V N 3.088 122.968 119.914 -0.056 0.000 2.655 298 V HA 0.020 4.141 4.120 0.001 0.000 0.300 298 V C 0.481 176.492 176.094 -0.138 0.000 1.044 298 V CA -0.172 62.032 62.300 -0.160 0.000 1.095 298 V CB 1.286 32.902 31.823 -0.345 0.000 0.952 298 V HN 0.453 nan 8.190 nan 0.000 0.485 299 V N 6.126 125.929 119.914 -0.185 0.000 2.352 299 V HA 0.148 4.268 4.120 0.001 0.000 0.253 299 V C 0.560 176.625 176.094 -0.048 0.000 1.083 299 V CA -0.065 62.112 62.300 -0.206 0.000 0.993 299 V CB -0.590 30.907 31.823 -0.543 0.000 1.111 299 V HN 0.915 nan 8.190 nan 0.000 0.490 300 E N 2.745 122.901 120.200 -0.073 0.000 2.280 300 E HA 0.626 4.976 4.350 0.001 0.000 0.261 300 E C 1.176 177.730 176.600 -0.077 0.000 1.088 300 E CA -0.049 56.249 56.400 -0.170 0.000 0.915 300 E CB 1.304 30.819 29.700 -0.307 0.000 1.141 300 E HN 0.724 nan 8.360 nan 0.000 0.433 301 G N 0.470 109.201 108.800 -0.115 0.000 2.176 301 G HA2 -0.259 3.702 3.960 0.001 0.000 0.253 301 G HA3 -0.259 3.702 3.960 0.001 0.000 0.253 301 G C 0.098 175.069 174.900 0.119 0.000 0.979 301 G CA -0.205 44.895 45.100 0.001 0.000 0.641 301 G HN 0.295 nan 8.290 nan 0.000 0.530 302 L N 1.083 122.455 121.223 0.248 0.000 2.416 302 L HA 0.348 4.689 4.340 0.001 0.000 0.272 302 L C 1.060 178.120 176.870 0.318 0.000 1.161 302 L CA -0.344 54.610 54.840 0.189 0.000 0.845 302 L CB 0.922 42.982 42.059 0.001 0.000 1.119 302 L HN 0.384 nan 8.230 nan 0.000 0.464 303 E N 4.078 124.490 120.200 0.352 0.000 2.299 303 E HA 0.128 4.478 4.350 0.001 0.000 0.272 303 E C -0.965 175.822 176.600 0.311 0.000 1.043 303 E CA -0.520 56.056 56.400 0.294 0.000 0.895 303 E CB 0.641 30.492 29.700 0.252 0.000 1.011 303 E HN 0.302 nan 8.360 nan 0.000 0.432 304 I N 5.334 126.007 120.570 0.172 0.000 2.354 304 I HA 0.132 4.302 4.170 0.001 0.000 0.286 304 I C -0.025 176.060 176.117 -0.053 0.000 1.007 304 I CA -0.914 60.424 61.300 0.065 0.000 1.167 304 I CB 0.418 38.432 38.000 0.023 0.000 1.320 304 I HN 0.589 nan 8.210 nan 0.000 0.458 305 N N 4.086 122.673 118.700 -0.188 0.000 2.434 305 N HA 0.082 4.822 4.740 0.001 0.000 0.266 305 N C 0.817 176.231 175.510 -0.161 0.000 1.223 305 N CA -0.389 52.529 53.050 -0.219 0.000 0.972 305 N CB 1.000 39.242 38.487 -0.408 0.000 1.207 305 N HN 0.419 nan 8.380 nan 0.000 0.525 306 E N 0.014 120.155 120.200 -0.098 0.000 2.085 306 E HA -0.210 4.140 4.350 0.001 0.000 0.194 306 E C 1.256 177.819 176.600 -0.062 0.000 0.994 306 E CA 1.233 57.590 56.400 -0.071 0.000 0.801 306 E CB -0.490 29.186 29.700 -0.039 0.000 0.743 306 E HN 0.650 nan 8.360 nan 0.000 0.453 307 F N 0.398 120.254 119.950 -0.158 0.000 2.126 307 F HA -0.169 4.358 4.527 0.001 0.000 0.299 307 F C 2.068 177.752 175.800 -0.193 0.000 1.096 307 F CA 1.963 59.908 58.000 -0.092 0.000 1.255 307 F CB -0.666 38.405 39.000 0.118 0.000 0.997 307 F HN 0.125 nan 8.300 nan 0.000 0.479 308 A N 0.366 123.254 122.820 0.115 0.000 1.897 308 A HA -0.106 4.214 4.320 0.001 0.000 0.215 308 A C 2.409 179.751 177.584 -0.404 0.000 1.181 308 A CA 1.245 53.214 52.037 -0.113 0.000 0.620 308 A CB -0.816 18.344 19.000 0.268 0.000 0.821 308 A HN 0.413 nan 8.150 nan 0.000 0.443 309 R N -0.063 120.281 120.500 -0.259 0.000 2.094 309 R HA -0.245 4.095 4.340 0.001 0.000 0.239 309 R C 2.212 178.350 176.300 -0.270 0.000 1.137 309 R CA 2.224 58.178 56.100 -0.243 0.000 0.943 309 R CB -0.262 29.946 30.300 -0.155 0.000 0.850 309 R HN 0.344 nan 8.270 nan 0.000 0.433 310 K N 0.814 121.044 120.400 -0.284 0.000 2.044 310 K HA -0.163 4.157 4.320 0.001 0.000 0.210 310 K C 2.114 178.511 176.600 -0.339 0.000 1.049 310 K CA 1.943 58.060 56.287 -0.283 0.000 0.927 310 K CB -0.198 32.121 32.500 -0.302 0.000 0.713 310 K HN 0.218 nan 8.250 nan 0.000 0.443 311 R N -0.616 119.566 120.500 -0.529 0.000 2.092 311 R HA 0.048 4.389 4.340 0.001 0.000 0.231 311 R C 2.479 178.571 176.300 -0.347 0.000 1.119 311 R CA 1.717 57.490 56.100 -0.544 0.000 0.970 311 R CB -0.249 29.456 30.300 -0.991 0.000 0.864 311 R HN 0.247 nan 8.270 nan 0.000 0.440 312 M N 0.124 119.508 119.600 -0.361 0.000 2.159 312 M HA -0.173 4.307 4.480 0.001 0.000 0.263 312 M C 2.279 178.574 176.300 -0.008 0.000 1.063 312 M CA 1.561 56.795 55.300 -0.110 0.000 1.110 312 M CB -0.139 32.306 32.600 -0.258 0.000 1.374 312 M HN 0.180 nan 8.290 nan 0.000 0.411 313 E N 0.975 121.113 120.200 -0.102 0.000 2.047 313 E HA -0.195 4.155 4.350 0.001 0.000 0.191 313 E C 1.908 178.485 176.600 -0.040 0.000 0.987 313 E CA 1.125 57.485 56.400 -0.066 0.000 0.799 313 E CB 0.156 29.797 29.700 -0.098 0.000 0.752 313 E HN 0.318 nan 8.360 nan 0.000 0.449 314 I N 1.276 121.799 120.570 -0.078 0.000 2.179 314 I HA -0.233 3.937 4.170 0.001 0.000 0.242 314 I C 2.688 178.790 176.117 -0.025 0.000 1.088 314 I CA 1.659 62.920 61.300 -0.066 0.000 1.357 314 I CB -1.594 36.342 38.000 -0.107 0.000 1.051 314 I HN 0.275 nan 8.210 nan 0.000 0.409 315 T N 0.558 115.108 114.554 -0.007 0.000 2.867 315 T HA -0.048 4.302 4.350 0.001 0.000 0.268 315 T C 1.899 176.657 174.700 0.096 0.000 1.057 315 T CA 1.401 63.506 62.100 0.009 0.000 1.136 315 T CB -0.049 68.804 68.868 -0.025 0.000 0.874 315 T HN 0.395 nan 8.240 nan 0.000 0.466 316 A N 0.512 123.462 122.820 0.216 0.000 1.930 316 A HA -0.033 4.288 4.320 0.001 0.000 0.217 316 A C 2.230 179.878 177.584 0.108 0.000 1.175 316 A CA 1.847 54.047 52.037 0.271 0.000 0.627 316 A CB -0.737 18.358 19.000 0.158 0.000 0.815 316 A HN 0.530 nan 8.150 nan 0.000 0.443 317 Q N 0.221 120.051 119.800 0.050 0.000 2.119 317 Q HA -0.160 4.181 4.340 0.001 0.000 0.201 317 Q C 1.890 177.900 176.000 0.016 0.000 0.972 317 Q CA 2.116 57.930 55.803 0.018 0.000 0.847 317 Q CB -0.361 28.373 28.738 -0.006 0.000 0.903 317 Q HN 0.764 nan 8.270 nan 0.000 0.433 318 E N -0.610 119.596 120.200 0.010 0.000 2.077 318 E HA -0.177 4.173 4.350 0.001 0.000 0.193 318 E C 1.834 178.440 176.600 0.009 0.000 0.989 318 E CA 1.075 57.472 56.400 -0.005 0.000 0.800 318 E CB -0.125 29.557 29.700 -0.029 0.000 0.746 318 E HN 0.445 nan 8.360 nan 0.000 0.452 319 L N 0.507 121.752 121.223 0.037 0.000 2.093 319 L HA -0.168 4.172 4.340 0.001 0.000 0.208 319 L C 2.541 179.441 176.870 0.051 0.000 1.085 319 L CA 0.653 55.527 54.840 0.056 0.000 0.755 319 L CB -0.236 41.892 42.059 0.116 0.000 0.904 319 L HN 0.244 nan 8.230 nan 0.000 0.435 320 L N -0.513 120.740 121.223 0.049 0.000 2.017 320 L HA -0.244 4.096 4.340 0.001 0.000 0.208 320 L C 2.260 179.141 176.870 0.019 0.000 1.073 320 L CA 1.191 56.052 54.840 0.035 0.000 0.745 320 L CB -0.610 41.465 42.059 0.027 0.000 0.894 320 L HN 0.310 nan 8.230 nan 0.000 0.432 321 D N -0.163 120.244 120.400 0.013 0.000 2.117 321 D HA -0.184 4.456 4.640 0.001 0.000 0.197 321 D C 2.076 178.379 176.300 0.005 0.000 0.987 321 D CA 1.117 55.120 54.000 0.005 0.000 0.829 321 D CB -0.084 40.715 40.800 -0.001 0.000 0.961 321 D HN 0.408 nan 8.370 nan 0.000 0.460 322 E N 0.113 120.317 120.200 0.007 0.000 2.077 322 E HA -0.137 4.213 4.350 0.001 0.000 0.193 322 E C 2.061 178.663 176.600 0.003 0.000 0.989 322 E CA 0.452 56.855 56.400 0.006 0.000 0.800 322 E CB -0.102 29.605 29.700 0.011 0.000 0.746 322 E HN 0.148 nan 8.360 nan 0.000 0.452 323 M N 1.094 120.699 119.600 0.008 0.000 2.108 323 M HA -0.188 4.292 4.480 0.001 0.000 0.261 323 M C 1.620 177.917 176.300 -0.005 0.000 1.066 323 M CA 1.680 56.980 55.300 -0.000 0.000 1.107 323 M CB -0.253 32.355 32.600 0.013 0.000 1.356 323 M HN -0.036 nan 8.290 nan 0.000 0.406 324 E N 0.337 120.537 120.200 0.000 0.000 2.106 324 E HA -0.193 4.157 4.350 0.001 0.000 0.192 324 E C 1.999 178.597 176.600 -0.004 0.000 0.984 324 E CA 1.189 57.588 56.400 -0.002 0.000 0.806 324 E CB -0.443 29.257 29.700 0.000 0.000 0.750 324 E HN 0.687 nan 8.360 nan 0.000 0.458 325 Q N 0.257 120.056 119.800 -0.002 0.000 2.050 325 Q HA -0.111 4.230 4.340 0.001 0.000 0.202 325 Q C 2.350 178.348 176.000 -0.003 0.000 0.980 325 Q CA 1.419 57.221 55.803 -0.001 0.000 0.840 325 Q CB -0.064 28.674 28.738 0.001 0.000 0.898 325 Q HN 0.108 nan 8.270 nan 0.000 0.424 326 V N 1.268 121.178 119.914 -0.007 0.000 2.626 326 V HA -0.223 3.898 4.120 0.001 0.000 0.252 326 V C 2.218 178.303 176.094 -0.015 0.000 1.067 326 V CA 1.528 63.821 62.300 -0.011 0.000 1.081 326 V CB -0.457 31.354 31.823 -0.021 0.000 0.686 326 V HN 0.308 nan 8.190 nan 0.000 0.468 327 K N 0.562 120.952 120.400 -0.016 0.000 2.057 327 K HA -0.110 4.211 4.320 0.001 0.000 0.206 327 K C 2.137 178.731 176.600 -0.010 0.000 1.050 327 K CA 1.423 57.699 56.287 -0.017 0.000 0.935 327 K CB -0.226 32.265 32.500 -0.015 0.000 0.715 327 K HN 0.427 nan 8.250 nan 0.000 0.439 328 A N 0.991 123.807 122.820 -0.006 0.000 2.067 328 A HA -0.036 4.285 4.320 0.001 0.000 0.219 328 A C 1.831 179.414 177.584 -0.002 0.000 1.158 328 A CA 0.862 52.897 52.037 -0.004 0.000 0.661 328 A CB -0.285 18.713 19.000 -0.002 0.000 0.801 328 A HN 0.313 nan 8.150 nan 0.000 0.452 329 L N -1.126 120.097 121.223 -0.001 0.000 2.591 329 L HA 0.183 4.524 4.340 0.001 0.000 0.228 329 L C 1.553 178.424 176.870 0.001 0.000 1.133 329 L CA 0.470 55.311 54.840 0.002 0.000 0.880 329 L CB -0.206 41.856 42.059 0.006 0.000 1.033 329 L HN 0.546 nan 8.230 nan 0.000 0.450 330 G N 0.306 109.104 108.800 -0.003 0.000 2.176 330 G HA2 -0.283 3.678 3.960 0.001 0.000 0.252 330 G HA3 -0.283 3.678 3.960 0.001 0.000 0.252 330 G C 0.672 175.568 174.900 -0.006 0.000 1.024 330 G CA 0.324 45.421 45.100 -0.005 0.000 0.755 330 G HN 0.361 nan 8.290 nan 0.000 0.507 331 L N -0.683 120.534 121.223 -0.010 0.000 2.416 331 L HA 0.420 4.761 4.340 0.001 0.000 0.216 331 L C 1.700 178.550 176.870 -0.033 0.000 1.098 331 L CA 1.026 55.859 54.840 -0.011 0.000 0.840 331 L CB -0.187 41.870 42.059 -0.004 0.000 0.981 331 L HN 0.643 nan 8.230 nan 0.000 0.462 332 I N 0.000 120.544 120.570 -0.043 0.000 2.984 332 I HA 0.000 4.170 4.170 0.001 0.000 0.288 332 I CA 0.000 61.259 61.300 -0.068 0.000 1.566 332 I CB 0.000 37.938 38.000 -0.103 0.000 1.214 332 I HN 0.000 nan 8.210 nan 0.000 0.494