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 1e9d_1_A DATA FIRST_RESID 3 DATA SEQUENCE ARRGALIVLE GVDRAGKSTQ SRKLVEALCA AGHRAELLRF PERSTEIGKL DATA SEQUENCE LSSYLQKKSD VEDHSVHLLF SANRWEQVPL IKEKLSQGVT LVVDRYAFSG DATA SEQUENCE VAYTGAKENF SLDWCKQPDV GLPKPDLVLF LQLQLADAAK RGAFGHERYE DATA SEQUENCE NGAFQERALR CFHQLMKDTT LNWKMVDASK SIEAVHEDIR VLSEDAIATA DATA SEQUENCE TEKPLKELWK 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.587 177.584 0.005 0.000 1.274 3 A CA 0.000 52.040 52.037 0.005 0.000 0.836 3 A CB 0.000 19.003 19.000 0.005 0.000 0.831 4 R N 1.434 121.938 120.500 0.007 0.000 2.458 4 R HA 0.258 4.597 4.340 -0.001 0.000 0.303 4 R C 0.783 177.085 176.300 0.004 0.000 1.013 4 R CA 0.143 56.247 56.100 0.007 0.000 1.026 4 R CB 0.420 30.727 30.300 0.012 0.000 0.948 4 R HN 0.795 nan 8.270 nan 0.000 0.417 5 R N 1.429 121.928 120.500 -0.001 0.000 2.560 5 R HA 0.377 4.716 4.340 -0.001 0.000 0.270 5 R C 0.272 176.563 176.300 -0.014 0.000 1.074 5 R CA -0.536 55.559 56.100 -0.007 0.000 1.140 5 R CB 0.592 30.885 30.300 -0.011 0.000 1.073 5 R HN 0.552 nan 8.270 nan 0.000 0.527 6 G N -0.092 108.696 108.800 -0.020 0.000 2.599 6 G HA2 0.438 4.398 3.960 -0.001 0.000 0.264 6 G HA3 0.438 4.398 3.960 -0.001 0.000 0.264 6 G C -0.772 174.095 174.900 -0.054 0.000 1.200 6 G CA -0.568 44.510 45.100 -0.036 0.000 0.896 6 G HN 0.803 nan 8.290 nan 0.000 0.536 7 A N -0.495 122.278 122.820 -0.078 0.000 2.303 7 A HA 0.616 4.936 4.320 -0.001 0.000 0.317 7 A C -0.638 176.884 177.584 -0.102 0.000 1.149 7 A CA -0.511 51.472 52.037 -0.090 0.000 0.822 7 A CB 1.354 20.290 19.000 -0.107 0.000 1.131 7 A HN 0.894 nan 8.150 nan 0.000 0.493 8 L N 2.980 124.134 121.223 -0.115 0.000 2.276 8 L HA 0.612 4.951 4.340 -0.001 0.000 0.286 8 L C -0.901 175.867 176.870 -0.170 0.000 1.024 8 L CA -0.025 54.725 54.840 -0.151 0.000 0.826 8 L CB 0.236 42.191 42.059 -0.172 0.000 1.211 8 L HN 0.541 nan 8.230 nan 0.000 0.422 9 I N 5.541 126.014 120.570 -0.162 0.000 2.404 9 I HA 0.478 4.648 4.170 -0.001 0.000 0.293 9 I C -0.721 175.301 176.117 -0.159 0.000 0.992 9 I CA -0.846 60.362 61.300 -0.153 0.000 1.149 9 I CB 1.991 39.919 38.000 -0.119 0.000 1.315 9 I HN 0.233 nan 8.210 nan 0.000 0.446 10 V N 7.066 126.884 119.914 -0.160 0.000 2.555 10 V HA 0.438 4.557 4.120 -0.001 0.000 0.302 10 V C -0.402 175.654 176.094 -0.064 0.000 1.038 10 V CA -0.643 61.593 62.300 -0.107 0.000 0.887 10 V CB 2.111 33.885 31.823 -0.082 0.000 0.991 10 V HN 0.383 nan 8.190 nan 0.000 0.434 11 L N 4.921 126.142 121.223 -0.005 0.000 2.296 11 L HA 0.643 4.983 4.340 -0.001 0.000 0.286 11 L C 0.120 177.030 176.870 0.066 0.000 1.023 11 L CA 0.203 55.043 54.840 0.001 0.000 0.812 11 L CB 1.372 43.426 42.059 -0.009 0.000 1.223 11 L HN 0.556 nan 8.230 nan 0.000 0.421 12 E N 1.419 121.647 120.200 0.047 0.000 2.378 12 E HA 0.914 5.264 4.350 -0.001 0.000 0.265 12 E C -0.411 176.040 176.600 -0.248 0.000 0.932 12 E CA -0.674 55.781 56.400 0.092 0.000 0.795 12 E CB 2.457 32.342 29.700 0.309 0.000 1.296 12 E HN 0.628 nan 8.360 nan 0.000 0.438 13 G N -0.711 107.850 108.800 -0.399 0.000 2.361 13 G HA2 0.221 4.181 3.960 -0.001 0.000 0.305 13 G HA3 0.221 4.181 3.960 -0.001 0.000 0.305 13 G C -0.414 174.404 174.900 -0.137 0.000 1.367 13 G CA -0.356 44.291 45.100 -0.754 0.000 0.951 13 G HN 0.439 nan 8.290 nan 0.000 0.615 14 V N -1.423 118.471 119.914 -0.033 0.000 3.546 14 V HA 0.608 4.727 4.120 -0.001 0.000 0.296 14 V C 0.852 177.089 176.094 0.239 0.000 1.082 14 V CA 0.232 62.701 62.300 0.281 0.000 1.086 14 V CB 0.861 32.840 31.823 0.259 0.000 1.174 14 V HN 0.904 nan 8.190 nan 0.000 0.464 15 D N 0.292 120.897 120.400 0.341 0.000 2.493 15 D HA 0.176 4.815 4.640 -0.001 0.000 0.240 15 D C 0.961 177.365 176.300 0.173 0.000 1.142 15 D CA 0.925 55.097 54.000 0.288 0.000 0.872 15 D CB -0.003 41.060 40.800 0.438 0.000 1.173 15 D HN 0.713 nan 8.370 nan 0.000 0.467 16 R N 1.657 122.218 120.500 0.102 0.000 3.936 16 R HA -0.246 4.093 4.340 -0.001 0.000 0.366 16 R C 0.978 177.279 176.300 0.002 0.000 1.158 16 R CA 0.654 56.773 56.100 0.032 0.000 0.969 16 R CB -2.055 28.239 30.300 -0.011 0.000 1.504 16 R HN 0.429 nan 8.270 nan 0.000 0.538 17 A N 0.331 123.149 122.820 -0.003 0.000 2.119 17 A HA 0.301 4.621 4.320 -0.001 0.000 0.217 17 A C 1.746 179.297 177.584 -0.055 0.000 1.153 17 A CA 1.678 53.683 52.037 -0.054 0.000 0.692 17 A CB 0.082 19.009 19.000 -0.122 0.000 0.799 17 A HN 1.013 nan 8.150 nan 0.000 0.458 18 G N -1.104 107.677 108.800 -0.031 0.000 2.154 18 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.186 18 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.186 18 G C 0.810 175.697 174.900 -0.023 0.000 1.000 18 G CA 0.521 45.606 45.100 -0.026 0.000 0.664 18 G HN 0.464 nan 8.290 nan 0.000 0.513 19 K N 0.617 121.004 120.400 -0.021 0.000 2.032 19 K HA -0.046 4.274 4.320 -0.001 0.000 0.209 19 K C 2.618 179.216 176.600 -0.003 0.000 1.048 19 K CA 1.772 58.051 56.287 -0.014 0.000 0.927 19 K CB -0.240 32.264 32.500 0.006 0.000 0.712 19 K HN 0.325 nan 8.250 nan 0.000 0.441 20 S N 0.414 116.114 115.700 0.001 0.000 2.355 20 S HA -0.107 4.363 4.470 -0.001 0.000 0.222 20 S C 2.076 176.668 174.600 -0.013 0.000 1.031 20 S CA 1.618 59.815 58.200 -0.004 0.000 0.993 20 S CB -0.333 62.867 63.200 0.000 0.000 0.859 20 S HN 0.335 nan 8.310 nan 0.000 0.453 21 T N 2.526 117.072 114.554 -0.014 0.000 2.652 21 T HA -0.118 4.232 4.350 -0.001 0.000 0.267 21 T C 1.956 176.642 174.700 -0.022 0.000 1.039 21 T CA 1.163 63.249 62.100 -0.023 0.000 1.153 21 T CB -0.346 68.508 68.868 -0.023 0.000 0.863 21 T HN 0.288 nan 8.240 nan 0.000 0.428 22 Q N 1.050 120.847 119.800 -0.006 0.000 2.167 22 Q HA -0.063 4.277 4.340 -0.001 0.000 0.202 22 Q C 2.797 178.809 176.000 0.020 0.000 0.970 22 Q CA 1.557 57.373 55.803 0.021 0.000 0.855 22 Q CB -0.761 27.993 28.738 0.027 0.000 0.911 22 Q HN 0.711 nan 8.270 nan 0.000 0.438 23 S N 0.822 116.522 115.700 0.000 0.000 2.359 23 S HA -0.166 4.304 4.470 -0.001 0.000 0.224 23 S C 1.976 176.570 174.600 -0.010 0.000 1.035 23 S CA 0.895 59.091 58.200 -0.006 0.000 1.018 23 S CB -0.231 62.960 63.200 -0.015 0.000 0.876 23 S HN 0.291 nan 8.310 nan 0.000 0.448 24 R N 1.389 121.877 120.500 -0.021 0.000 2.080 24 R HA 0.018 4.358 4.340 -0.001 0.000 0.236 24 R C 2.667 178.944 176.300 -0.038 0.000 1.137 24 R CA 1.738 57.819 56.100 -0.031 0.000 0.943 24 R CB -0.331 29.947 30.300 -0.038 0.000 0.846 24 R HN 0.493 nan 8.270 nan 0.000 0.431 25 K N 0.441 120.805 120.400 -0.059 0.000 2.211 25 K HA -0.127 4.193 4.320 -0.001 0.000 0.203 25 K C 2.045 178.637 176.600 -0.012 0.000 1.050 25 K CA 0.778 56.982 56.287 -0.139 0.000 0.945 25 K CB -0.141 32.164 32.500 -0.324 0.000 0.732 25 K HN 0.050 nan 8.250 nan 0.000 0.451 26 L N 0.712 121.984 121.223 0.082 0.000 2.056 26 L HA -0.117 4.222 4.340 -0.001 0.000 0.207 26 L C 1.939 178.854 176.870 0.075 0.000 1.078 26 L CA 1.414 56.340 54.840 0.143 0.000 0.749 26 L CB -0.279 41.826 42.059 0.076 0.000 0.901 26 L HN -0.151 nan 8.230 nan 0.000 0.433 27 V N 0.274 120.204 119.914 0.027 0.000 2.343 27 V HA -0.295 3.825 4.120 -0.001 0.000 0.247 27 V C 2.636 178.744 176.094 0.024 0.000 1.051 27 V CA 2.030 64.338 62.300 0.013 0.000 1.036 27 V CB -0.743 31.076 31.823 -0.008 0.000 0.654 27 V HN 0.659 nan 8.190 nan 0.000 0.451 28 E N 0.526 120.733 120.200 0.012 0.000 2.051 28 E HA -0.247 4.102 4.350 -0.001 0.000 0.192 28 E C 2.217 178.840 176.600 0.038 0.000 0.991 28 E CA 1.573 57.978 56.400 0.008 0.000 0.799 28 E CB -0.227 29.458 29.700 -0.026 0.000 0.748 28 E HN 0.542 nan 8.360 nan 0.000 0.449 29 A N 1.232 124.100 122.820 0.081 0.000 1.902 29 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 29 A C 2.273 179.926 177.584 0.115 0.000 1.181 29 A CA 1.210 53.323 52.037 0.126 0.000 0.623 29 A CB -0.628 18.527 19.000 0.258 0.000 0.818 29 A HN 0.323 nan 8.150 nan 0.000 0.443 30 L N -0.934 120.358 121.223 0.116 0.000 2.056 30 L HA -0.226 4.113 4.340 -0.001 0.000 0.207 30 L C 2.686 179.659 176.870 0.171 0.000 1.078 30 L CA 1.225 56.170 54.840 0.176 0.000 0.749 30 L CB -0.757 41.353 42.059 0.085 0.000 0.901 30 L HN 0.466 nan 8.230 nan 0.000 0.433 31 C N -0.097 119.259 119.300 0.094 0.000 2.440 31 C HA -0.080 4.380 4.460 -0.001 0.000 0.278 31 C C 3.085 178.096 174.990 0.034 0.000 1.295 31 C CA 0.650 59.705 59.018 0.062 0.000 1.738 31 C CB -0.999 26.761 27.740 0.034 0.000 1.987 31 C HN 0.597 nan 8.230 nan 0.000 0.492 32 A N 0.042 122.883 122.820 0.035 0.000 2.067 32 A HA 0.234 4.554 4.320 -0.001 0.000 0.219 32 A C 2.057 179.643 177.584 0.003 0.000 1.158 32 A CA 1.607 53.655 52.037 0.017 0.000 0.661 32 A CB -0.415 18.598 19.000 0.022 0.000 0.801 32 A HN 0.582 nan 8.150 nan 0.000 0.452 33 A N -1.839 120.986 122.820 0.009 0.000 2.337 33 A HA 0.455 4.774 4.320 -0.001 0.000 0.227 33 A C 1.598 179.082 177.584 -0.166 0.000 1.259 33 A CA 0.979 52.991 52.037 -0.042 0.000 0.870 33 A CB -0.821 18.185 19.000 0.010 0.000 0.927 33 A HN 1.747 nan 8.150 nan 0.000 0.497 34 G N -0.969 107.760 108.800 -0.119 0.000 2.176 34 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.253 34 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.253 34 G C 0.137 174.936 174.900 -0.169 0.000 0.979 34 G CA 0.249 45.262 45.100 -0.145 0.000 0.641 34 G HN 0.666 nan 8.290 nan 0.000 0.530 35 H N -0.127 118.940 119.070 -0.005 0.000 2.505 35 H HA 0.431 4.987 4.556 -0.000 0.000 0.355 35 H C 0.725 176.048 175.328 -0.008 0.000 1.179 35 H CA -0.129 55.914 56.048 -0.008 0.000 1.343 35 H CB 0.903 30.659 29.762 -0.010 0.000 1.501 35 H HN 0.292 nan 8.280 nan 0.000 0.569 36 R N 1.145 121.725 120.500 0.133 0.000 2.205 36 R HA 0.503 4.843 4.340 -0.001 0.000 0.342 36 R C -1.305 175.023 176.300 0.047 0.000 1.058 36 R CA -0.431 55.708 56.100 0.064 0.000 0.904 36 R CB -0.099 30.224 30.300 0.039 0.000 1.089 36 R HN 0.681 nan 8.270 nan 0.000 0.471 37 A N 4.222 127.061 122.820 0.033 0.000 2.435 37 A HA 0.534 4.854 4.320 -0.001 0.000 0.304 37 A C -1.221 176.359 177.584 -0.007 0.000 1.064 37 A CA -0.769 51.269 52.037 0.001 0.000 0.727 37 A CB 1.644 20.641 19.000 -0.004 0.000 1.284 37 A HN 0.786 nan 8.150 nan 0.000 0.415 38 E N 0.213 120.399 120.200 -0.023 0.000 2.343 38 E HA 0.496 4.846 4.350 -0.001 0.000 0.270 38 E C -1.657 174.918 176.600 -0.041 0.000 0.895 38 E CA -0.907 55.477 56.400 -0.027 0.000 0.767 38 E CB 2.639 32.323 29.700 -0.027 0.000 1.248 38 E HN 0.493 nan 8.360 nan 0.000 0.440 39 L N 2.426 123.622 121.223 -0.045 0.000 2.309 39 L HA 0.479 4.819 4.340 -0.001 0.000 0.282 39 L C -1.697 175.122 176.870 -0.085 0.000 1.036 39 L CA -0.353 54.451 54.840 -0.059 0.000 0.806 39 L CB 0.708 42.737 42.059 -0.051 0.000 1.220 39 L HN 0.397 nan 8.230 nan 0.000 0.429 40 L N 4.853 126.008 121.223 -0.114 0.000 2.327 40 L HA 0.809 5.148 4.340 -0.001 0.000 0.258 40 L C -0.622 176.099 176.870 -0.248 0.000 1.024 40 L CA -0.548 54.172 54.840 -0.200 0.000 0.825 40 L CB 1.833 43.754 42.059 -0.231 0.000 1.386 40 L HN 0.726 nan 8.230 nan 0.000 0.417 41 R N 0.298 120.537 120.500 -0.436 0.000 2.739 41 R HA 0.663 5.002 4.340 -0.001 0.000 0.271 41 R C -2.166 173.720 176.300 -0.690 0.000 1.010 41 R CA -0.501 55.386 56.100 -0.354 0.000 0.897 41 R CB 1.146 31.352 30.300 -0.156 0.000 1.236 41 R HN 0.290 nan 8.270 nan 0.000 0.466 42 F N 1.279 121.284 119.950 0.092 0.000 2.556 42 F HA 0.542 5.068 4.527 -0.000 0.000 0.314 42 F C -1.997 173.880 175.800 0.128 0.000 1.106 42 F CA -2.162 55.907 58.000 0.114 0.000 0.911 42 F CB 2.304 41.377 39.000 0.123 0.000 1.190 42 F HN 0.364 nan 8.300 nan 0.000 0.448 43 P HA 0.072 nan 4.420 nan 0.000 0.272 43 P C -0.752 176.647 177.300 0.164 0.000 1.223 43 P CA -0.249 63.076 63.100 0.376 0.000 0.784 43 P CB 1.157 33.069 31.700 0.352 0.000 0.923 44 E N 2.026 122.316 120.200 0.148 0.000 1.963 44 E HA 0.104 4.454 4.350 -0.001 0.000 0.274 44 E C 0.693 177.314 176.600 0.036 0.000 1.061 44 E CA -0.076 56.323 56.400 -0.001 0.000 0.847 44 E CB -0.127 29.558 29.700 -0.025 0.000 1.083 44 E HN 0.191 nan 8.360 nan 0.000 0.402 45 R N 2.015 122.523 120.500 0.015 0.000 2.323 45 R HA -0.008 4.331 4.340 -0.001 0.000 0.198 45 R C 1.412 177.714 176.300 0.004 0.000 0.988 45 R CA 0.907 57.015 56.100 0.014 0.000 1.041 45 R CB 0.145 30.453 30.300 0.013 0.000 0.926 45 R HN 0.520 nan 8.270 nan 0.000 0.476 46 S N -0.480 115.219 115.700 -0.000 0.000 2.496 46 S HA -0.053 4.416 4.470 -0.001 0.000 0.224 46 S C 1.222 175.824 174.600 0.004 0.000 0.996 46 S CA 0.266 58.465 58.200 -0.001 0.000 0.927 46 S CB -0.084 63.111 63.200 -0.008 0.000 0.774 46 S HN 0.253 nan 8.310 nan 0.000 0.524 47 T N -0.334 114.227 114.554 0.012 0.000 2.810 47 T HA 0.416 4.766 4.350 -0.001 0.000 0.277 47 T C 0.784 175.489 174.700 0.008 0.000 0.973 47 T CA -0.556 61.553 62.100 0.016 0.000 0.949 47 T CB 0.767 69.654 68.868 0.031 0.000 1.075 47 T HN 0.211 nan 8.240 nan 0.000 0.537 48 E N -0.107 120.098 120.200 0.008 0.000 2.077 48 E HA -0.059 4.290 4.350 -0.001 0.000 0.193 48 E C 2.027 178.622 176.600 -0.008 0.000 0.989 48 E CA 1.119 57.519 56.400 0.000 0.000 0.800 48 E CB -0.336 29.365 29.700 0.003 0.000 0.746 48 E HN 0.607 nan 8.360 nan 0.000 0.452 49 I N 0.864 121.431 120.570 -0.005 0.000 2.315 49 I HA -0.174 3.996 4.170 -0.001 0.000 0.248 49 I C 2.538 178.628 176.117 -0.045 0.000 1.117 49 I CA 1.058 62.342 61.300 -0.026 0.000 1.404 49 I CB -0.526 37.467 38.000 -0.012 0.000 1.071 49 I HN 0.177 nan 8.210 nan 0.000 0.419 50 G N 1.045 109.836 108.800 -0.015 0.000 2.469 50 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.219 50 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.219 50 G C 1.731 176.616 174.900 -0.026 0.000 1.150 50 G CA 0.804 45.896 45.100 -0.013 0.000 0.763 50 G HN 0.334 nan 8.290 nan 0.000 0.561 51 K N -0.092 120.297 120.400 -0.018 0.000 2.097 51 K HA 0.135 4.455 4.320 -0.001 0.000 0.205 51 K C 2.484 179.070 176.600 -0.024 0.000 1.050 51 K CA 0.558 56.836 56.287 -0.016 0.000 0.938 51 K CB -0.263 32.231 32.500 -0.009 0.000 0.718 51 K HN 0.266 nan 8.250 nan 0.000 0.442 52 L N 0.873 122.074 121.223 -0.037 0.000 2.079 52 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 52 L C 2.286 179.119 176.870 -0.060 0.000 1.081 52 L CA 1.188 56.002 54.840 -0.043 0.000 0.752 52 L CB -0.548 41.474 42.059 -0.061 0.000 0.896 52 L HN 0.191 nan 8.230 nan 0.000 0.433 53 L N -1.180 119.969 121.223 -0.123 0.000 2.056 53 L HA -0.192 4.148 4.340 -0.001 0.000 0.207 53 L C 2.860 179.709 176.870 -0.036 0.000 1.078 53 L CA 1.225 55.947 54.840 -0.195 0.000 0.749 53 L CB -0.495 41.343 42.059 -0.367 0.000 0.901 53 L HN 0.228 nan 8.230 nan 0.000 0.433 54 S N -0.866 114.822 115.700 -0.019 0.000 2.356 54 S HA -0.227 4.243 4.470 -0.001 0.000 0.223 54 S C 2.317 176.918 174.600 0.003 0.000 1.032 54 S CA 1.802 60.004 58.200 0.004 0.000 1.005 54 S CB -0.173 63.028 63.200 0.001 0.000 0.867 54 S HN 0.418 nan 8.310 nan 0.000 0.449 55 S N -0.521 115.184 115.700 0.007 0.000 2.370 55 S HA -0.178 4.291 4.470 -0.001 0.000 0.226 55 S C 1.709 176.320 174.600 0.017 0.000 1.033 55 S CA 1.657 59.862 58.200 0.008 0.000 1.011 55 S CB -0.796 62.412 63.200 0.014 0.000 0.852 55 S HN 0.739 nan 8.310 nan 0.000 0.457 56 Y N 1.893 122.144 120.300 -0.082 0.000 2.128 56 Y HA -0.085 4.465 4.550 -0.001 0.000 0.284 56 Y C 1.926 177.754 175.900 -0.119 0.000 1.154 56 Y CA 1.946 59.990 58.100 -0.092 0.000 1.149 56 Y CB -0.511 37.886 38.460 -0.105 0.000 0.976 56 Y HN 0.270 nan 8.280 nan 0.000 0.505 57 L N -0.121 121.014 121.223 -0.147 0.000 2.201 57 L HA -0.201 4.139 4.340 -0.001 0.000 0.212 57 L C 1.993 178.730 176.870 -0.222 0.000 1.105 57 L CA 1.280 55.965 54.840 -0.258 0.000 0.775 57 L CB -0.482 41.541 42.059 -0.061 0.000 0.913 57 L HN 0.294 nan 8.230 nan 0.000 0.440 58 Q N 0.182 119.900 119.800 -0.136 0.000 2.403 58 Q HA -0.006 4.334 4.340 -0.001 0.000 0.203 58 Q C 0.094 176.019 176.000 -0.125 0.000 0.932 58 Q CA -0.048 55.696 55.803 -0.099 0.000 0.945 58 Q CB 0.273 28.980 28.738 -0.051 0.000 1.045 58 Q HN 0.277 nan 8.270 nan 0.000 0.511 59 K N -0.787 119.494 120.400 -0.197 0.000 3.209 59 K HA -0.271 4.049 4.320 -0.001 0.000 0.289 59 K C 0.364 176.902 176.600 -0.103 0.000 1.191 59 K CA 0.950 57.126 56.287 -0.185 0.000 0.851 59 K CB -1.188 31.215 32.500 -0.162 0.000 1.242 59 K HN 0.225 nan 8.250 nan 0.000 0.480 60 K N 0.847 121.203 120.400 -0.073 0.000 2.305 60 K HA -0.015 4.305 4.320 -0.001 0.000 0.199 60 K C 0.780 177.370 176.600 -0.017 0.000 1.047 60 K CA 1.088 57.352 56.287 -0.038 0.000 0.976 60 K CB 0.262 32.746 32.500 -0.026 0.000 0.765 60 K HN 0.433 nan 8.250 nan 0.000 0.474 61 S N 0.018 115.716 115.700 -0.004 0.000 2.588 61 S HA 0.386 4.855 4.470 -0.001 0.000 0.275 61 S C -1.435 173.215 174.600 0.083 0.000 1.130 61 S CA -1.232 56.992 58.200 0.040 0.000 0.855 61 S CB 2.284 65.521 63.200 0.063 0.000 1.116 61 S HN -0.122 nan 8.310 nan 0.000 0.472 62 D N 0.715 121.180 120.400 0.109 0.000 2.248 62 D HA 0.664 5.303 4.640 -0.001 0.000 0.246 62 D C -0.925 175.497 176.300 0.203 0.000 1.027 62 D CA -0.300 53.807 54.000 0.179 0.000 0.853 62 D CB 2.068 42.939 40.800 0.117 0.000 1.243 62 D HN 0.411 nan 8.370 nan 0.000 0.462 63 V N 1.473 121.552 119.914 0.275 0.000 2.686 63 V HA 0.123 4.242 4.120 -0.001 0.000 0.306 63 V C 0.267 176.400 176.094 0.066 0.000 1.065 63 V CA -0.981 61.362 62.300 0.070 0.000 0.894 63 V CB 2.286 34.012 31.823 -0.161 0.000 1.004 63 V HN 0.434 nan 8.190 nan 0.000 0.424 64 E N 2.711 122.958 120.200 0.079 0.000 2.452 64 E HA -0.058 4.292 4.350 -0.001 0.000 0.261 64 E C 0.369 177.048 176.600 0.132 0.000 0.987 64 E CA 0.138 56.616 56.400 0.131 0.000 0.926 64 E CB 0.974 30.762 29.700 0.145 0.000 0.934 64 E HN 0.668 nan 8.360 nan 0.000 0.452 65 D N 3.536 124.038 120.400 0.170 0.000 2.149 65 D HA -0.174 4.465 4.640 -0.001 0.000 0.198 65 D C 1.479 177.855 176.300 0.127 0.000 0.990 65 D CA 1.415 55.469 54.000 0.090 0.000 0.839 65 D CB -0.112 40.699 40.800 0.018 0.000 0.948 65 D HN 0.575 nan 8.370 nan 0.000 0.460 66 H N -0.081 119.205 119.070 0.359 0.000 2.363 66 H HA -0.009 4.547 4.556 -0.001 0.000 0.301 66 H C 2.244 177.814 175.328 0.402 0.000 1.074 66 H CA 1.369 57.707 56.048 0.483 0.000 1.354 66 H CB -0.275 29.691 29.762 0.339 0.000 1.397 66 H HN -0.024 nan 8.280 nan 0.000 0.516 67 S N -0.042 115.873 115.700 0.359 0.000 2.359 67 S HA -0.174 4.295 4.470 -0.001 0.000 0.224 67 S C 2.371 177.039 174.600 0.113 0.000 1.035 67 S CA 1.269 59.590 58.200 0.201 0.000 1.018 67 S CB -0.679 62.592 63.200 0.118 0.000 0.876 67 S HN 0.274 nan 8.310 nan 0.000 0.448 68 V N 1.246 121.178 119.914 0.030 0.000 2.407 68 V HA -0.128 3.992 4.120 -0.001 0.000 0.248 68 V C 2.318 178.488 176.094 0.127 0.000 1.055 68 V CA 2.704 64.927 62.300 -0.129 0.000 1.049 68 V CB -0.823 30.697 31.823 -0.504 0.000 0.662 68 V HN 0.793 nan 8.190 nan 0.000 0.455 69 H N -0.244 118.946 119.070 0.199 0.000 2.352 69 H HA -0.137 4.418 4.556 -0.001 0.000 0.299 69 H C 1.977 177.461 175.328 0.261 0.000 1.097 69 H CA 2.471 58.699 56.048 0.301 0.000 1.311 69 H CB -0.203 29.771 29.762 0.354 0.000 1.377 69 H HN 0.429 nan 8.280 nan 0.000 0.504 70 L N -0.454 120.890 121.223 0.201 0.000 2.109 70 L HA -0.120 4.219 4.340 -0.001 0.000 0.207 70 L C 2.441 179.324 176.870 0.022 0.000 1.086 70 L CA 0.731 55.623 54.840 0.087 0.000 0.760 70 L CB -0.348 41.806 42.059 0.158 0.000 0.910 70 L HN 0.303 nan 8.230 nan 0.000 0.437 71 L N -1.365 119.857 121.223 -0.000 0.000 2.046 71 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 71 L C 2.561 179.384 176.870 -0.079 0.000 1.077 71 L CA 1.243 56.040 54.840 -0.072 0.000 0.747 71 L CB -0.551 41.409 42.059 -0.165 0.000 0.896 71 L HN 0.098 nan 8.230 nan 0.000 0.432 72 F N -0.156 119.748 119.950 -0.077 0.000 2.126 72 F HA -0.274 4.253 4.527 -0.001 0.000 0.299 72 F C 2.990 178.698 175.800 -0.153 0.000 1.096 72 F CA 1.802 59.748 58.000 -0.090 0.000 1.255 72 F CB -0.766 38.177 39.000 -0.094 0.000 0.997 72 F HN 0.019 nan 8.300 nan 0.000 0.479 73 S N -0.339 115.350 115.700 -0.019 0.000 2.345 73 S HA -0.159 4.311 4.470 -0.001 0.000 0.220 73 S C 2.369 177.004 174.600 0.059 0.000 1.031 73 S CA 1.147 59.309 58.200 -0.063 0.000 0.996 73 S CB -0.676 62.497 63.200 -0.046 0.000 0.882 73 S HN 0.301 nan 8.310 nan 0.000 0.445 74 A N 2.072 124.959 122.820 0.112 0.000 1.948 74 A HA -0.198 4.122 4.320 -0.001 0.000 0.220 74 A C 2.052 179.707 177.584 0.119 0.000 1.177 74 A CA 1.920 54.049 52.037 0.153 0.000 0.636 74 A CB -1.207 17.835 19.000 0.070 0.000 0.815 74 A HN 0.792 nan 8.150 nan 0.000 0.449 75 N N -0.798 117.942 118.700 0.065 0.000 2.364 75 N HA -0.150 4.590 4.740 -0.001 0.000 0.183 75 N C 1.907 177.485 175.510 0.113 0.000 1.022 75 N CA 1.023 54.137 53.050 0.107 0.000 0.883 75 N CB -0.051 38.511 38.487 0.125 0.000 0.965 75 N HN 0.563 nan 8.380 nan 0.000 0.438 76 R N -0.823 119.582 120.500 -0.158 0.000 2.066 76 R HA -0.015 4.325 4.340 -0.001 0.000 0.224 76 R C 1.884 178.030 176.300 -0.256 0.000 1.122 76 R CA 1.136 56.923 56.100 -0.522 0.000 0.974 76 R CB -0.295 29.397 30.300 -1.012 0.000 0.871 76 R HN 0.271 nan 8.270 nan 0.000 0.435 77 W N 2.240 123.461 121.300 -0.133 0.000 2.374 77 W HA -0.171 4.489 4.660 -0.001 0.000 0.288 77 W C 2.036 178.550 176.519 -0.010 0.000 1.218 77 W CA 1.319 58.621 57.345 -0.072 0.000 1.245 77 W CB 0.008 29.425 29.460 -0.071 0.000 1.126 77 W HN 0.296 nan 8.180 nan 0.000 0.545 78 E N -0.415 119.919 120.200 0.223 0.000 2.338 78 E HA -0.199 4.151 4.350 -0.001 0.000 0.197 78 E C 1.486 178.177 176.600 0.151 0.000 1.007 78 E CA 0.891 57.390 56.400 0.165 0.000 0.849 78 E CB -0.311 29.465 29.700 0.127 0.000 0.774 78 E HN 0.264 nan 8.360 nan 0.000 0.506 79 Q N 0.447 120.349 119.800 0.171 0.000 2.282 79 Q HA 0.126 4.465 4.340 -0.001 0.000 0.206 79 Q C 2.127 178.206 176.000 0.132 0.000 0.878 79 Q CA 0.107 56.014 55.803 0.172 0.000 0.944 79 Q CB 0.856 29.773 28.738 0.297 0.000 1.100 79 Q HN 0.218 nan 8.270 nan 0.000 0.509 80 V N 1.944 121.922 119.914 0.107 0.000 2.287 80 V HA -0.211 3.909 4.120 -0.001 0.000 0.248 80 V C -0.675 175.470 176.094 0.086 0.000 1.053 80 V CA 2.094 64.438 62.300 0.074 0.000 1.027 80 V CB -1.591 30.280 31.823 0.080 0.000 0.646 80 V HN 0.220 nan 8.190 nan 0.000 0.447 81 P HA -0.179 nan 4.420 nan 0.000 0.215 81 P C 1.964 179.297 177.300 0.055 0.000 1.153 81 P CA 1.452 64.597 63.100 0.074 0.000 0.853 81 P CB -0.049 31.694 31.700 0.073 0.000 0.788 82 L N -1.128 120.130 121.223 0.058 0.000 1.994 82 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 82 L C 2.276 179.167 176.870 0.035 0.000 1.071 82 L CA 1.656 56.521 54.840 0.043 0.000 0.745 82 L CB -0.759 41.326 42.059 0.044 0.000 0.892 82 L HN -0.169 nan 8.230 nan 0.000 0.431 83 I N 0.050 120.648 120.570 0.046 0.000 2.151 83 I HA -0.372 3.798 4.170 -0.001 0.000 0.243 83 I C 2.576 178.701 176.117 0.013 0.000 1.080 83 I CA 1.782 63.099 61.300 0.030 0.000 1.339 83 I CB -0.351 37.677 38.000 0.047 0.000 1.039 83 I HN 0.287 nan 8.210 nan 0.000 0.409 84 K N 0.294 120.707 120.400 0.021 0.000 2.026 84 K HA -0.243 4.076 4.320 -0.001 0.000 0.208 84 K C 2.074 178.682 176.600 0.013 0.000 1.048 84 K CA 1.635 57.932 56.287 0.016 0.000 0.929 84 K CB -0.270 32.247 32.500 0.028 0.000 0.713 84 K HN 0.324 nan 8.250 nan 0.000 0.439 85 E N 1.626 121.837 120.200 0.019 0.000 2.049 85 E HA -0.267 4.083 4.350 -0.001 0.000 0.198 85 E C 1.787 178.392 176.600 0.008 0.000 1.007 85 E CA 1.698 58.107 56.400 0.015 0.000 0.809 85 E CB 0.130 29.842 29.700 0.019 0.000 0.749 85 E HN 0.181 nan 8.360 nan 0.000 0.450 86 K N 0.124 120.528 120.400 0.006 0.000 2.026 86 K HA -0.139 4.181 4.320 -0.001 0.000 0.208 86 K C 2.392 178.989 176.600 -0.006 0.000 1.048 86 K CA 1.469 57.756 56.287 -0.001 0.000 0.929 86 K CB -0.235 32.262 32.500 -0.004 0.000 0.713 86 K HN 0.219 nan 8.250 nan 0.000 0.439 87 L N 1.203 122.419 121.223 -0.011 0.000 2.042 87 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 87 L C 2.673 179.537 176.870 -0.010 0.000 1.076 87 L CA 1.599 56.428 54.840 -0.017 0.000 0.749 87 L CB -0.726 41.318 42.059 -0.025 0.000 0.893 87 L HN 0.299 nan 8.230 nan 0.000 0.432 88 S N -0.997 114.701 115.700 -0.003 0.000 2.453 88 S HA -0.185 4.285 4.470 -0.001 0.000 0.231 88 S C 1.764 176.365 174.600 0.002 0.000 1.005 88 S CA 0.647 58.848 58.200 0.000 0.000 0.949 88 S CB -0.247 62.956 63.200 0.005 0.000 0.774 88 S HN 0.504 nan 8.310 nan 0.000 0.510 89 Q N 0.508 120.309 119.800 0.002 0.000 2.435 89 Q HA 0.268 4.608 4.340 -0.001 0.000 0.207 89 Q C 1.410 177.413 176.000 0.004 0.000 0.956 89 Q CA 0.437 56.243 55.803 0.004 0.000 0.917 89 Q CB -0.022 28.718 28.738 0.004 0.000 0.997 89 Q HN 0.823 nan 8.270 nan 0.000 0.497 90 G N 0.198 108.999 108.800 0.002 0.000 2.179 90 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.220 90 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.220 90 G C 0.100 175.003 174.900 0.005 0.000 0.990 90 G CA -0.018 45.086 45.100 0.006 0.000 0.646 90 G HN 0.176 nan 8.290 nan 0.000 0.517 91 V N 1.246 121.159 119.914 -0.002 0.000 2.530 91 V HA 0.613 4.733 4.120 -0.001 0.000 0.282 91 V C 0.889 176.967 176.094 -0.026 0.000 1.048 91 V CA -0.055 62.241 62.300 -0.007 0.000 0.997 91 V CB 1.336 33.154 31.823 -0.009 0.000 0.987 91 V HN 0.227 nan 8.190 nan 0.000 0.477 92 T N 6.378 120.910 114.554 -0.038 0.000 2.856 92 T HA 0.583 4.932 4.350 -0.001 0.000 0.292 92 T C -0.203 174.459 174.700 -0.064 0.000 0.980 92 T CA -0.147 61.911 62.100 -0.070 0.000 1.091 92 T CB 0.468 69.267 68.868 -0.115 0.000 0.936 92 T HN 0.435 nan 8.240 nan 0.000 0.503 93 L N 3.295 124.472 121.223 -0.075 0.000 2.322 93 L HA 0.614 4.953 4.340 -0.001 0.000 0.281 93 L C -0.537 176.278 176.870 -0.091 0.000 1.014 93 L CA -1.112 53.683 54.840 -0.074 0.000 0.815 93 L CB 1.785 43.800 42.059 -0.073 0.000 1.247 93 L HN 0.298 nan 8.230 nan 0.000 0.421 94 V N 4.239 124.105 119.914 -0.079 0.000 2.357 94 V HA 0.382 4.501 4.120 -0.001 0.000 0.284 94 V C -0.117 175.934 176.094 -0.072 0.000 1.018 94 V CA -0.532 61.724 62.300 -0.075 0.000 0.841 94 V CB 1.946 33.737 31.823 -0.054 0.000 0.991 94 V HN 0.436 nan 8.190 nan 0.000 0.437 95 V N 3.652 123.522 119.914 -0.073 0.000 2.409 95 V HA 0.383 4.503 4.120 -0.001 0.000 0.291 95 V C -0.279 175.827 176.094 0.019 0.000 1.020 95 V CA -0.660 61.617 62.300 -0.038 0.000 0.848 95 V CB 1.979 33.773 31.823 -0.049 0.000 0.990 95 V HN 0.847 nan 8.190 nan 0.000 0.430 96 D N 6.180 126.592 120.400 0.021 0.000 2.453 96 D HA 0.389 5.029 4.640 -0.001 0.000 0.223 96 D C 0.280 176.667 176.300 0.144 0.000 1.183 96 D CA 0.098 54.130 54.000 0.055 0.000 0.933 96 D CB -0.171 40.635 40.800 0.010 0.000 1.038 96 D HN 0.604 nan 8.370 nan 0.000 0.513 97 R N 0.932 121.560 120.500 0.213 0.000 0.926 97 R HA -0.204 4.136 4.340 -0.001 0.000 0.433 97 R C -1.464 175.124 176.300 0.479 0.000 1.365 97 R CA -0.024 56.269 56.100 0.321 0.000 1.133 97 R CB -0.972 29.488 30.300 0.267 0.000 3.323 97 R HN 0.539 nan 8.270 nan 0.000 0.520 98 Y N -0.472 119.959 120.300 0.219 0.000 3.017 98 Y HA 0.531 5.080 4.550 -0.001 0.000 0.267 98 Y C 0.617 176.402 175.900 -0.192 0.000 1.967 98 Y CA 0.419 58.511 58.100 -0.014 0.000 1.048 98 Y CB -0.039 38.390 38.460 -0.051 0.000 2.447 98 Y HN 0.583 nan 8.280 nan 0.000 0.389 99 A N 0.458 122.805 122.820 -0.789 0.000 1.972 99 A HA -0.101 4.219 4.320 -0.001 0.000 0.219 99 A C 1.734 179.153 177.584 -0.275 0.000 1.169 99 A CA 2.045 53.654 52.037 -0.713 0.000 0.635 99 A CB -1.244 17.095 19.000 -1.101 0.000 0.810 99 A HN 0.544 nan 8.150 nan 0.000 0.446 100 F N 0.365 120.480 119.950 0.275 0.000 2.095 100 F HA -0.140 4.387 4.527 -0.001 0.000 0.298 100 F C 2.791 178.802 175.800 0.351 0.000 1.104 100 F CA 1.425 59.718 58.000 0.488 0.000 1.232 100 F CB -1.068 38.353 39.000 0.703 0.000 0.987 100 F HN 0.105 nan 8.300 nan 0.000 0.475 101 S N 0.087 116.098 115.700 0.519 0.000 2.382 101 S HA -0.112 4.358 4.470 -0.001 0.000 0.228 101 S C 2.480 177.172 174.600 0.154 0.000 1.027 101 S CA 1.122 59.553 58.200 0.384 0.000 0.991 101 S CB -1.055 62.339 63.200 0.323 0.000 0.823 101 S HN 0.517 nan 8.310 nan 0.000 0.469 102 G N 0.917 109.741 108.800 0.040 0.000 2.440 102 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.218 102 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.218 102 G C 1.414 176.410 174.900 0.160 0.000 1.154 102 G CA 1.138 46.217 45.100 -0.036 0.000 0.767 102 G HN 0.449 nan 8.290 nan 0.000 0.552 103 V N 1.179 121.202 119.914 0.182 0.000 2.407 103 V HA 0.028 4.147 4.120 -0.001 0.000 0.245 103 V C 3.255 179.342 176.094 -0.013 0.000 1.041 103 V CA 1.745 64.133 62.300 0.147 0.000 1.040 103 V CB -0.575 31.328 31.823 0.134 0.000 0.671 103 V HN 0.458 nan 8.190 nan 0.000 0.455 104 A N -0.968 121.770 122.820 -0.135 0.000 1.902 104 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 104 A C 2.067 179.419 177.584 -0.386 0.000 1.181 104 A CA 1.769 53.551 52.037 -0.426 0.000 0.623 104 A CB -0.671 17.625 19.000 -1.174 0.000 0.818 104 A HN 0.557 nan 8.150 nan 0.000 0.443 105 Y N 0.173 120.333 120.300 -0.232 0.000 2.243 105 Y HA -0.090 4.460 4.550 -0.000 0.000 0.293 105 Y C 2.947 178.733 175.900 -0.191 0.000 1.124 105 Y CA 1.798 59.792 58.100 -0.177 0.000 1.159 105 Y CB -0.693 37.639 38.460 -0.212 0.000 1.008 105 Y HN 0.257 nan 8.280 nan 0.000 0.527 106 T N -0.954 113.581 114.554 -0.031 0.000 2.821 106 T HA -0.118 4.231 4.350 -0.001 0.000 0.267 106 T C 2.199 176.730 174.700 -0.283 0.000 1.046 106 T CA 1.300 63.282 62.100 -0.197 0.000 1.139 106 T CB -0.823 67.929 68.868 -0.194 0.000 0.871 106 T HN 0.551 nan 8.240 nan 0.000 0.454 107 G N 0.895 109.586 108.800 -0.182 0.000 2.498 107 G HA2 0.003 3.963 3.960 -0.001 0.000 0.219 107 G HA3 0.003 3.963 3.960 -0.001 0.000 0.219 107 G C 1.538 176.301 174.900 -0.229 0.000 1.119 107 G CA 0.722 45.735 45.100 -0.145 0.000 0.766 107 G HN 0.578 nan 8.290 nan 0.000 0.552 108 A N -0.376 122.211 122.820 -0.388 0.000 2.206 108 A HA 0.285 4.605 4.320 -0.001 0.000 0.211 108 A C 1.223 178.491 177.584 -0.528 0.000 1.158 108 A CA 0.319 51.994 52.037 -0.604 0.000 0.761 108 A CB 0.045 18.313 19.000 -1.220 0.000 0.801 108 A HN 0.346 nan 8.150 nan 0.000 0.473 109 K N 1.315 121.537 120.400 -0.297 0.000 2.143 109 K HA 0.306 4.625 4.320 -0.001 0.000 0.272 109 K C -0.388 176.227 176.600 0.026 0.000 1.001 109 K CA -0.642 55.584 56.287 -0.102 0.000 0.915 109 K CB 0.898 33.344 32.500 -0.090 0.000 1.047 109 K HN 0.156 nan 8.250 nan 0.000 0.458 110 E N 2.209 122.434 120.200 0.042 0.000 2.413 110 E HA -0.053 4.297 4.350 -0.001 0.000 0.263 110 E C -0.069 176.574 176.600 0.071 0.000 1.015 110 E CA 0.417 56.837 56.400 0.033 0.000 0.916 110 E CB 0.361 30.066 29.700 0.008 0.000 0.947 110 E HN 0.557 nan 8.360 nan 0.000 0.440 111 N N 1.013 119.703 118.700 -0.017 0.000 2.829 111 N HA -0.229 4.510 4.740 -0.001 0.000 0.250 111 N C -1.004 174.326 175.510 -0.301 0.000 1.090 111 N CA 0.732 53.699 53.050 -0.139 0.000 0.781 111 N CB -1.689 36.691 38.487 -0.177 0.000 1.124 111 N HN 0.279 nan 8.380 nan 0.000 0.559 112 F N 1.401 121.249 119.950 -0.170 0.000 2.382 112 F HA 0.316 4.843 4.527 -0.001 0.000 0.361 112 F C 0.952 176.687 175.800 -0.107 0.000 1.109 112 F CA -0.749 57.131 58.000 -0.199 0.000 1.031 112 F CB 1.024 39.891 39.000 -0.222 0.000 1.234 112 F HN -0.021 nan 8.300 nan 0.000 0.445 113 S N 3.123 118.845 115.700 0.036 0.000 2.585 113 S HA 0.137 4.606 4.470 -0.001 0.000 0.273 113 S C 1.155 175.807 174.600 0.087 0.000 1.339 113 S CA -0.749 57.481 58.200 0.050 0.000 1.028 113 S CB 1.115 64.338 63.200 0.037 0.000 0.906 113 S HN 0.711 nan 8.310 nan 0.000 0.528 114 L N 1.495 122.727 121.223 0.014 0.000 2.042 114 L HA -0.081 4.259 4.340 -0.001 0.000 0.210 114 L C 2.205 179.049 176.870 -0.043 0.000 1.076 114 L CA 2.364 57.187 54.840 -0.029 0.000 0.749 114 L CB -0.799 41.217 42.059 -0.070 0.000 0.893 114 L HN 1.018 nan 8.230 nan 0.000 0.432 115 D N -1.756 118.633 120.400 -0.018 0.000 2.087 115 D HA -0.330 4.310 4.640 -0.001 0.000 0.192 115 D C 1.943 178.262 176.300 0.032 0.000 0.993 115 D CA 1.816 55.798 54.000 -0.030 0.000 0.828 115 D CB -0.399 40.402 40.800 0.000 0.000 0.968 115 D HN 0.439 nan 8.370 nan 0.000 0.448 116 W N 0.460 121.730 121.300 -0.049 0.000 2.338 116 W HA -0.256 4.403 4.660 -0.001 0.000 0.304 116 W C 2.365 178.892 176.519 0.013 0.000 1.212 116 W CA 1.555 58.896 57.345 -0.007 0.000 1.264 116 W CB -0.471 28.986 29.460 -0.005 0.000 1.142 116 W HN 0.139 nan 8.180 nan 0.000 0.512 117 C N 0.401 119.848 119.300 0.244 0.000 2.425 117 C HA -0.153 4.307 4.460 -0.001 0.000 0.277 117 C C 2.502 177.544 174.990 0.087 0.000 1.280 117 C CA 1.472 60.540 59.018 0.084 0.000 1.744 117 C CB -1.253 26.508 27.740 0.035 0.000 1.989 117 C HN 0.320 nan 8.230 nan 0.000 0.491 118 K N 0.307 120.642 120.400 -0.108 0.000 2.148 118 K HA -0.142 4.177 4.320 -0.001 0.000 0.204 118 K C 2.274 178.856 176.600 -0.031 0.000 1.050 118 K CA 0.981 57.118 56.287 -0.250 0.000 0.942 118 K CB -0.162 31.902 32.500 -0.726 0.000 0.724 118 K HN 0.481 nan 8.250 nan 0.000 0.446 119 Q N 0.244 119.979 119.800 -0.109 0.000 2.077 119 Q HA -0.144 4.196 4.340 -0.001 0.000 0.206 119 Q C -0.725 175.270 176.000 -0.008 0.000 0.989 119 Q CA 1.706 57.459 55.803 -0.085 0.000 0.853 119 Q CB -1.661 26.960 28.738 -0.195 0.000 0.907 119 Q HN 0.315 nan 8.270 nan 0.000 0.418 120 P HA -0.095 nan 4.420 nan 0.000 0.218 120 P C 0.507 177.964 177.300 0.261 0.000 1.148 120 P CA 1.244 64.371 63.100 0.045 0.000 0.822 120 P CB -0.020 31.668 31.700 -0.019 0.000 0.784 121 D N -1.328 119.197 120.400 0.208 0.000 2.349 121 D HA 0.020 4.660 4.640 -0.001 0.000 0.215 121 D C 0.310 176.738 176.300 0.213 0.000 1.016 121 D CA 0.178 54.259 54.000 0.136 0.000 0.870 121 D CB -0.048 40.751 40.800 -0.002 0.000 0.917 121 D HN -0.025 nan 8.370 nan 0.000 0.524 122 V N 0.644 120.755 119.914 0.327 0.000 2.584 122 V HA 0.227 4.346 4.120 -0.001 0.000 0.303 122 V C 1.709 177.993 176.094 0.317 0.000 1.035 122 V CA 1.424 63.911 62.300 0.312 0.000 1.172 122 V CB 0.568 32.531 31.823 0.234 0.000 0.896 122 V HN 0.506 nan 8.190 nan 0.000 0.486 123 G N 3.635 112.566 108.800 0.220 0.000 2.213 123 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.236 123 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.236 123 G C 0.150 175.126 174.900 0.126 0.000 0.991 123 G CA 0.038 45.294 45.100 0.260 0.000 0.629 123 G HN 0.572 nan 8.290 nan 0.000 0.517 124 L N 1.533 122.604 121.223 -0.253 0.000 2.479 124 L HA 0.281 4.621 4.340 -0.001 0.000 0.270 124 L C -1.535 175.186 176.870 -0.249 0.000 1.236 124 L CA -1.525 52.948 54.840 -0.611 0.000 0.823 124 L CB 0.099 41.670 42.059 -0.812 0.000 1.098 124 L HN -0.061 nan 8.230 nan 0.000 0.500 125 P HA -0.039 nan 4.420 nan 0.000 0.262 125 P C -0.967 176.298 177.300 -0.058 0.000 1.182 125 P CA 0.225 63.281 63.100 -0.072 0.000 0.761 125 P CB 0.315 31.985 31.700 -0.049 0.000 0.795 126 K N 5.834 126.192 120.400 -0.071 0.000 2.312 126 K HA 0.253 4.572 4.320 -0.001 0.000 0.287 126 K C -2.332 174.212 176.600 -0.093 0.000 1.062 126 K CA -2.021 54.217 56.287 -0.080 0.000 0.934 126 K CB 0.027 32.488 32.500 -0.065 0.000 1.027 126 K HN 0.271 nan 8.250 nan 0.000 0.478 127 P HA -0.032 nan 4.420 nan 0.000 0.267 127 P C -0.342 176.878 177.300 -0.134 0.000 1.200 127 P CA -0.030 62.971 63.100 -0.165 0.000 0.772 127 P CB 0.595 32.191 31.700 -0.173 0.000 0.855 128 D N 0.829 121.151 120.400 -0.131 0.000 2.289 128 D HA 0.033 4.673 4.640 -0.001 0.000 0.207 128 D C 0.360 176.589 176.300 -0.118 0.000 0.966 128 D CA 1.196 55.133 54.000 -0.104 0.000 0.868 128 D CB 0.246 40.992 40.800 -0.091 0.000 0.943 128 D HN 0.116 nan 8.370 nan 0.000 0.514 129 L N 0.270 121.400 121.223 -0.155 0.000 2.493 129 L HA 0.307 4.646 4.340 -0.001 0.000 0.265 129 L C -1.678 175.045 176.870 -0.245 0.000 0.954 129 L CA -0.717 54.023 54.840 -0.167 0.000 0.844 129 L CB 2.470 44.456 42.059 -0.122 0.000 1.302 129 L HN -0.350 nan 8.230 nan 0.000 0.405 130 V N 6.009 125.715 119.914 -0.347 0.000 2.349 130 V HA 0.437 4.557 4.120 -0.001 0.000 0.284 130 V C -0.102 175.833 176.094 -0.265 0.000 1.014 130 V CA -0.486 61.510 62.300 -0.506 0.000 0.826 130 V CB 1.228 32.284 31.823 -1.279 0.000 1.009 130 V HN 0.622 nan 8.190 nan 0.000 0.431 131 L N 4.983 126.131 121.223 -0.126 0.000 2.331 131 L HA 0.461 4.801 4.340 -0.001 0.000 0.278 131 L C -0.465 176.464 176.870 0.099 0.000 1.106 131 L CA -0.037 54.803 54.840 0.001 0.000 0.824 131 L CB 0.699 42.741 42.059 -0.028 0.000 1.142 131 L HN 0.555 nan 8.230 nan 0.000 0.443 132 F N 4.415 124.397 119.950 0.053 0.000 2.361 132 F HA 0.417 4.944 4.527 -0.001 0.000 0.364 132 F C -0.479 175.308 175.800 -0.022 0.000 1.117 132 F CA -0.804 57.216 58.000 0.032 0.000 1.071 132 F CB 0.961 40.021 39.000 0.100 0.000 1.188 132 F HN 0.176 nan 8.300 nan 0.000 0.464 133 L N 6.079 126.942 121.223 -0.599 0.000 2.401 133 L HA 0.209 4.548 4.340 -0.001 0.000 0.283 133 L C 0.151 176.702 176.870 -0.532 0.000 1.151 133 L CA 0.424 55.017 54.840 -0.411 0.000 0.942 133 L CB 0.154 42.042 42.059 -0.284 0.000 1.283 133 L HN 0.618 nan 8.230 nan 0.000 0.442 134 Q N 5.031 124.677 119.800 -0.256 0.000 2.261 134 Q HA 0.722 5.062 4.340 -0.001 0.000 0.252 134 Q C -1.085 174.894 176.000 -0.035 0.000 0.915 134 Q CA -0.507 55.243 55.803 -0.088 0.000 0.915 134 Q CB 1.079 29.913 28.738 0.159 0.000 1.204 134 Q HN 0.630 nan 8.270 nan 0.000 0.421 135 L N 0.428 121.650 121.223 -0.002 0.000 2.672 135 L HA 0.420 4.759 4.340 -0.001 0.000 0.256 135 L C -1.458 175.441 176.870 0.049 0.000 0.946 135 L CA -1.200 53.649 54.840 0.016 0.000 0.889 135 L CB 1.889 43.940 42.059 -0.013 0.000 1.441 135 L HN 0.585 nan 8.230 nan 0.000 0.418 136 Q N 1.980 121.808 119.800 0.047 0.000 2.330 136 Q HA 0.202 4.542 4.340 -0.001 0.000 0.279 136 Q C 0.863 176.898 176.000 0.058 0.000 1.024 136 Q CA -0.002 55.836 55.803 0.058 0.000 0.900 136 Q CB 1.645 30.408 28.738 0.041 0.000 1.221 136 Q HN 0.634 nan 8.270 nan 0.000 0.396 137 L N 1.813 123.088 121.223 0.086 0.000 2.187 137 L HA -0.288 4.051 4.340 -0.001 0.000 0.213 137 L C 2.124 179.030 176.870 0.060 0.000 1.100 137 L CA 1.194 56.093 54.840 0.099 0.000 0.765 137 L CB -0.452 41.694 42.059 0.144 0.000 0.904 137 L HN 0.834 nan 8.230 nan 0.000 0.437 138 A N -0.147 122.700 122.820 0.046 0.000 1.898 138 A HA -0.199 4.121 4.320 -0.001 0.000 0.216 138 A C 1.922 179.505 177.584 -0.002 0.000 1.181 138 A CA 1.798 53.849 52.037 0.023 0.000 0.620 138 A CB -0.359 18.655 19.000 0.024 0.000 0.819 138 A HN 0.358 nan 8.150 nan 0.000 0.442 139 D N 0.302 120.703 120.400 0.002 0.000 2.117 139 D HA -0.018 4.622 4.640 -0.001 0.000 0.198 139 D C 2.230 178.511 176.300 -0.032 0.000 0.982 139 D CA 1.396 55.389 54.000 -0.013 0.000 0.828 139 D CB -0.578 40.219 40.800 -0.006 0.000 0.967 139 D HN 0.407 nan 8.370 nan 0.000 0.464 140 A N 1.457 124.262 122.820 -0.026 0.000 1.917 140 A HA -0.149 4.171 4.320 -0.001 0.000 0.219 140 A C 2.327 179.836 177.584 -0.125 0.000 1.182 140 A CA 2.388 54.394 52.037 -0.051 0.000 0.633 140 A CB -0.788 18.206 19.000 -0.009 0.000 0.819 140 A HN 0.251 nan 8.150 nan 0.000 0.448 141 A N -0.637 122.096 122.820 -0.145 0.000 2.125 141 A HA -0.116 4.203 4.320 -0.001 0.000 0.219 141 A C 1.972 179.454 177.584 -0.170 0.000 1.156 141 A CA 1.668 53.560 52.037 -0.241 0.000 0.671 141 A CB -0.386 18.515 19.000 -0.165 0.000 0.794 141 A HN 0.586 nan 8.150 nan 0.000 0.459 142 K N -0.486 119.853 120.400 -0.103 0.000 2.365 142 K HA 0.009 4.329 4.320 -0.001 0.000 0.199 142 K C 0.544 177.098 176.600 -0.077 0.000 1.045 142 K CA 0.388 56.631 56.287 -0.074 0.000 0.962 142 K CB 0.028 32.500 32.500 -0.046 0.000 0.759 142 K HN 0.329 nan 8.250 nan 0.000 0.469 143 R N 1.306 121.749 120.500 -0.096 0.000 4.556 143 R HA 0.093 4.433 4.340 -0.001 0.000 0.197 143 R C 0.409 176.649 176.300 -0.100 0.000 1.791 143 R CA 0.088 56.138 56.100 -0.083 0.000 1.526 143 R CB -0.136 30.120 30.300 -0.073 0.000 1.410 143 R HN 0.291 nan 8.270 nan 0.000 0.826 144 G N 0.549 109.295 108.800 -0.089 0.000 2.553 144 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.242 144 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.242 144 G C -0.519 174.305 174.900 -0.127 0.000 1.277 144 G CA -0.416 44.633 45.100 -0.085 0.000 0.910 144 G HN 0.606 nan 8.290 nan 0.000 0.576 145 A N -1.150 121.601 122.820 -0.115 0.000 2.313 145 A HA 0.816 5.136 4.320 -0.001 0.000 0.323 145 A C -0.312 177.193 177.584 -0.131 0.000 1.133 145 A CA -0.433 51.525 52.037 -0.132 0.000 0.847 145 A CB 0.894 19.854 19.000 -0.066 0.000 1.308 145 A HN 1.242 nan 8.150 nan 0.000 0.475 146 F N 1.044 120.962 119.950 -0.053 0.000 2.529 146 F HA 0.394 4.921 4.527 -0.001 0.000 0.365 146 F C 1.512 177.228 175.800 -0.139 0.000 1.102 146 F CA 0.847 58.815 58.000 -0.053 0.000 1.271 146 F CB 0.570 39.560 39.000 -0.017 0.000 1.120 146 F HN 0.711 nan 8.300 nan 0.000 0.579 147 G N 1.762 110.657 108.800 0.158 0.000 2.583 147 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.275 147 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.275 147 G C 0.076 174.937 174.900 -0.066 0.000 1.342 147 G CA -0.334 44.760 45.100 -0.011 0.000 1.030 147 G HN 0.839 nan 8.290 nan 0.000 0.520 148 H N -0.804 118.289 119.070 0.038 0.000 2.520 148 H HA 0.217 4.772 4.556 -0.001 0.000 0.284 148 H C 0.518 175.817 175.328 -0.048 0.000 1.037 148 H CA -0.238 55.810 56.048 -0.000 0.000 1.168 148 H CB 0.450 30.211 29.762 -0.001 0.000 1.497 148 H HN 0.410 nan 8.280 nan 0.000 0.547 149 E N 1.195 121.414 120.200 0.031 0.000 2.349 149 E HA 0.159 4.508 4.350 -0.001 0.000 0.262 149 E C 0.168 176.669 176.600 -0.165 0.000 1.088 149 E CA -0.691 55.667 56.400 -0.071 0.000 0.899 149 E CB 1.454 31.112 29.700 -0.070 0.000 1.044 149 E HN 0.264 nan 8.360 nan 0.000 0.420 150 R N 0.579 120.883 120.500 -0.327 0.000 2.756 150 R HA -0.114 4.226 4.340 -0.001 0.000 0.264 150 R C -0.323 175.691 176.300 -0.478 0.000 1.026 150 R CA 0.550 56.342 56.100 -0.514 0.000 1.121 150 R CB 0.138 29.899 30.300 -0.899 0.000 0.999 150 R HN 0.610 nan 8.270 nan 0.000 0.449 151 Y N -1.947 118.104 120.300 -0.414 0.000 4.894 151 Y HA -0.281 4.269 4.550 -0.001 0.000 0.270 151 Y C -0.213 175.534 175.900 -0.254 0.000 0.930 151 Y CA 0.924 58.691 58.100 -0.555 0.000 1.814 151 Y CB -1.658 36.519 38.460 -0.472 0.000 1.235 151 Y HN 0.705 nan 8.280 nan 0.000 0.480 152 E N 2.313 122.439 120.200 -0.123 0.000 1.852 152 E HA 0.337 4.687 4.350 -0.001 0.000 0.276 152 E C 0.160 176.312 176.600 -0.746 0.000 1.163 152 E CA 0.117 56.343 56.400 -0.290 0.000 1.117 152 E CB -0.404 29.261 29.700 -0.060 0.000 1.124 152 E HN 0.644 nan 8.360 nan 0.000 0.458 153 N N -1.903 116.283 118.700 -0.858 0.000 2.823 153 N HA 0.215 4.954 4.740 -0.001 0.000 0.251 153 N C 0.715 175.947 175.510 -0.463 0.000 1.392 153 N CA -0.804 51.778 53.050 -0.780 0.000 0.864 153 N CB 0.631 38.975 38.487 -0.238 0.000 1.481 153 N HN 0.003 nan 8.380 nan 0.000 0.508 154 G N -0.230 108.504 108.800 -0.111 0.000 2.421 154 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.216 154 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.216 154 G C 1.273 176.236 174.900 0.105 0.000 1.171 154 G CA 1.148 46.337 45.100 0.148 0.000 0.775 154 G HN 0.823 nan 8.290 nan 0.000 0.543 155 A N 0.133 122.999 122.820 0.076 0.000 1.902 155 A HA 0.068 4.388 4.320 -0.001 0.000 0.217 155 A C 2.204 179.813 177.584 0.041 0.000 1.181 155 A CA 1.521 53.591 52.037 0.056 0.000 0.623 155 A CB -0.556 18.474 19.000 0.051 0.000 0.818 155 A HN 0.336 nan 8.150 nan 0.000 0.443 156 F N 0.450 120.375 119.950 -0.041 0.000 2.146 156 F HA -0.181 4.345 4.527 -0.001 0.000 0.298 156 F C 2.659 178.403 175.800 -0.093 0.000 1.096 156 F CA 1.963 59.921 58.000 -0.069 0.000 1.275 156 F CB -0.084 38.902 39.000 -0.023 0.000 1.008 156 F HN 0.197 nan 8.300 nan 0.000 0.480 157 Q N 0.143 120.071 119.800 0.213 0.000 2.096 157 Q HA -0.266 4.073 4.340 -0.001 0.000 0.204 157 Q C 2.126 178.175 176.000 0.082 0.000 0.982 157 Q CA 1.871 57.783 55.803 0.182 0.000 0.850 157 Q CB -0.701 28.207 28.738 0.284 0.000 0.901 157 Q HN 0.477 nan 8.270 nan 0.000 0.422 158 E N 1.052 121.290 120.200 0.064 0.000 2.058 158 E HA -0.173 4.177 4.350 -0.001 0.000 0.194 158 E C 1.924 178.499 176.600 -0.043 0.000 0.997 158 E CA 1.447 57.869 56.400 0.036 0.000 0.801 158 E CB 0.004 29.723 29.700 0.032 0.000 0.746 158 E HN 0.255 nan 8.360 nan 0.000 0.450 159 R N -0.312 120.093 120.500 -0.159 0.000 2.115 159 R HA 0.060 4.400 4.340 -0.001 0.000 0.226 159 R C 2.371 178.490 176.300 -0.302 0.000 1.100 159 R CA 1.006 56.955 56.100 -0.252 0.000 0.980 159 R CB -0.300 29.763 30.300 -0.394 0.000 0.875 159 R HN 0.231 nan 8.270 nan 0.000 0.445 160 A N 1.273 123.863 122.820 -0.383 0.000 1.898 160 A HA -0.137 4.183 4.320 -0.001 0.000 0.216 160 A C 2.049 179.545 177.584 -0.147 0.000 1.181 160 A CA 0.923 52.676 52.037 -0.473 0.000 0.620 160 A CB -0.444 18.015 19.000 -0.901 0.000 0.819 160 A HN 0.217 nan 8.150 nan 0.000 0.442 161 L N 0.142 121.424 121.223 0.098 0.000 2.042 161 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 161 L C 2.416 179.426 176.870 0.233 0.000 1.076 161 L CA 2.071 57.101 54.840 0.316 0.000 0.749 161 L CB -0.676 41.561 42.059 0.297 0.000 0.893 161 L HN 0.377 nan 8.230 nan 0.000 0.432 162 R N -1.626 118.937 120.500 0.106 0.000 2.091 162 R HA -0.197 4.143 4.340 -0.001 0.000 0.238 162 R C 2.352 178.667 176.300 0.026 0.000 1.136 162 R CA 1.765 57.910 56.100 0.074 0.000 0.959 162 R CB -0.992 29.301 30.300 -0.011 0.000 0.856 162 R HN 0.462 nan 8.270 nan 0.000 0.437 163 C N -0.352 118.907 119.300 -0.067 0.000 2.446 163 C HA -0.052 4.407 4.460 -0.001 0.000 0.277 163 C C 2.308 177.252 174.990 -0.076 0.000 1.275 163 C CA 0.267 59.217 59.018 -0.114 0.000 1.727 163 C CB -0.939 26.665 27.740 -0.227 0.000 2.010 163 C HN 0.364 nan 8.230 nan 0.000 0.486 164 F N 0.399 120.290 119.950 -0.098 0.000 2.126 164 F HA -0.147 4.379 4.527 -0.001 0.000 0.299 164 F C 2.624 178.139 175.800 -0.474 0.000 1.096 164 F CA 1.665 59.529 58.000 -0.226 0.000 1.255 164 F CB -1.001 37.851 39.000 -0.247 0.000 0.997 164 F HN 0.400 nan 8.300 nan 0.000 0.479 165 H N -0.304 118.707 119.070 -0.100 0.000 2.422 165 H HA -0.127 4.428 4.556 -0.001 0.000 0.298 165 H C 2.187 177.390 175.328 -0.208 0.000 1.098 165 H CA 1.377 57.292 56.048 -0.221 0.000 1.315 165 H CB -0.068 29.608 29.762 -0.145 0.000 1.382 165 H HN 0.327 nan 8.280 nan 0.000 0.523 166 Q N 0.503 120.275 119.800 -0.048 0.000 2.049 166 Q HA -0.046 4.294 4.340 -0.001 0.000 0.198 166 Q C 2.730 178.682 176.000 -0.081 0.000 0.971 166 Q CA 0.502 56.270 55.803 -0.058 0.000 0.833 166 Q CB -0.280 28.432 28.738 -0.044 0.000 0.896 166 Q HN 0.466 nan 8.270 nan 0.000 0.434 167 L N -0.115 121.071 121.223 -0.062 0.000 2.265 167 L HA -0.119 4.221 4.340 -0.001 0.000 0.215 167 L C 2.338 179.081 176.870 -0.211 0.000 1.117 167 L CA 0.663 55.532 54.840 0.048 0.000 0.782 167 L CB -0.320 41.936 42.059 0.328 0.000 0.914 167 L HN 0.214 nan 8.230 nan 0.000 0.441 168 M N -0.811 118.430 119.600 -0.598 0.000 2.419 168 M HA -0.098 4.382 4.480 -0.001 0.000 0.264 168 M C 1.708 177.736 176.300 -0.453 0.000 1.082 168 M CA 1.166 55.849 55.300 -1.027 0.000 1.119 168 M CB -0.014 31.925 32.600 -1.102 0.000 1.398 168 M HN 0.043 nan 8.290 nan 0.000 0.453 169 K N 0.442 120.705 120.400 -0.228 0.000 2.616 169 K HA -0.095 4.225 4.320 -0.001 0.000 0.192 169 K C 0.011 176.599 176.600 -0.020 0.000 1.031 169 K CA 0.382 56.608 56.287 -0.100 0.000 1.004 169 K CB -0.424 32.037 32.500 -0.066 0.000 0.810 169 K HN 0.167 nan 8.250 nan 0.000 0.497 170 D N 0.896 121.316 120.400 0.035 0.000 2.443 170 D HA 0.003 4.643 4.640 -0.001 0.000 0.221 170 D C 0.817 177.245 176.300 0.213 0.000 1.097 170 D CA -0.341 53.755 54.000 0.161 0.000 0.865 170 D CB 1.198 42.174 40.800 0.294 0.000 1.034 170 D HN 0.061 nan 8.370 nan 0.000 0.511 171 T N -0.400 114.243 114.554 0.149 0.000 3.113 171 T HA -0.146 4.204 4.350 -0.001 0.000 0.263 171 T C 1.719 176.520 174.700 0.168 0.000 1.143 171 T CA 1.064 63.255 62.100 0.152 0.000 1.090 171 T CB -0.601 68.323 68.868 0.092 0.000 0.922 171 T HN 0.414 nan 8.240 nan 0.000 0.521 172 T N -0.020 114.646 114.554 0.187 0.000 3.025 172 T HA 0.128 4.478 4.350 -0.001 0.000 0.270 172 T C 0.490 175.281 174.700 0.152 0.000 1.126 172 T CA 0.339 62.536 62.100 0.162 0.000 1.105 172 T CB -0.611 68.366 68.868 0.183 0.000 0.884 172 T HN 0.395 nan 8.240 nan 0.000 0.522 173 L N 1.347 122.694 121.223 0.206 0.000 2.330 173 L HA 0.496 4.835 4.340 -0.001 0.000 0.271 173 L C 0.162 177.078 176.870 0.077 0.000 1.013 173 L CA -1.101 53.797 54.840 0.097 0.000 0.816 173 L CB 1.567 43.628 42.059 0.004 0.000 1.287 173 L HN -0.078 nan 8.230 nan 0.000 0.435 174 N N 1.556 120.222 118.700 -0.057 0.000 2.895 174 N HA 0.090 4.830 4.740 -0.001 0.000 0.277 174 N C -1.337 174.129 175.510 -0.072 0.000 1.185 174 N CA -0.304 52.730 53.050 -0.027 0.000 1.106 174 N CB -0.013 38.448 38.487 -0.042 0.000 1.422 174 N HN 0.277 nan 8.380 nan 0.000 0.521 175 W N 2.700 123.964 121.300 -0.059 0.000 2.272 175 W HA 0.378 5.038 4.660 -0.000 0.000 0.318 175 W C 0.399 176.893 176.519 -0.042 0.000 1.255 175 W CA -0.473 56.824 57.345 -0.079 0.000 1.200 175 W CB 0.916 30.316 29.460 -0.100 0.000 1.170 175 W HN -0.036 nan 8.180 nan 0.000 0.549 176 K N 4.495 125.021 120.400 0.210 0.000 2.507 176 K HA 0.359 4.679 4.320 -0.001 0.000 0.252 176 K C -0.532 176.171 176.600 0.171 0.000 0.943 176 K CA -0.904 55.465 56.287 0.138 0.000 0.808 176 K CB 1.666 34.201 32.500 0.058 0.000 1.142 176 K HN 0.264 nan 8.250 nan 0.000 0.426 177 M N 2.461 122.151 119.600 0.149 0.000 2.211 177 M HA 0.309 4.788 4.480 -0.001 0.000 0.356 177 M C 0.055 176.415 176.300 0.099 0.000 1.216 177 M CA -0.768 54.631 55.300 0.166 0.000 1.134 177 M CB 0.736 33.421 32.600 0.141 0.000 1.564 177 M HN 0.156 nan 8.290 nan 0.000 0.463 178 V N 1.953 121.914 119.914 0.080 0.000 2.540 178 V HA 0.223 4.343 4.120 -0.001 0.000 0.302 178 V C -0.287 175.815 176.094 0.014 0.000 1.035 178 V CA -1.028 61.288 62.300 0.026 0.000 0.873 178 V CB 2.076 33.895 31.823 -0.006 0.000 0.992 178 V HN 0.720 nan 8.190 nan 0.000 0.428 179 D N 3.782 124.189 120.400 0.012 0.000 2.435 179 D HA 0.300 4.939 4.640 -0.001 0.000 0.230 179 D C 0.925 177.220 176.300 -0.009 0.000 1.215 179 D CA 0.040 54.045 54.000 0.009 0.000 0.947 179 D CB 1.392 42.200 40.800 0.012 0.000 1.048 179 D HN 0.674 nan 8.370 nan 0.000 0.512 180 A N 2.724 125.527 122.820 -0.027 0.000 2.235 180 A HA -0.047 4.273 4.320 -0.001 0.000 0.208 180 A C 1.955 179.524 177.584 -0.024 0.000 1.172 180 A CA 0.757 52.771 52.037 -0.038 0.000 0.786 180 A CB -0.274 18.678 19.000 -0.080 0.000 0.804 180 A HN 0.508 nan 8.150 nan 0.000 0.479 181 S N -0.516 115.177 115.700 -0.012 0.000 2.527 181 S HA 0.062 4.532 4.470 -0.001 0.000 0.222 181 S C 0.901 175.498 174.600 -0.005 0.000 0.985 181 S CA 0.123 58.319 58.200 -0.008 0.000 0.921 181 S CB -0.082 63.118 63.200 -0.000 0.000 0.772 181 S HN 0.532 nan 8.310 nan 0.000 0.529 182 K N 2.245 122.643 120.400 -0.003 0.000 2.332 182 K HA 0.341 4.661 4.320 -0.001 0.000 0.246 182 K C 0.688 177.288 176.600 0.000 0.000 1.066 182 K CA 0.095 56.382 56.287 0.000 0.000 0.898 182 K CB 0.077 32.579 32.500 0.003 0.000 1.192 182 K HN 0.365 nan 8.250 nan 0.000 0.509 183 S N -0.434 115.269 115.700 0.004 0.000 2.593 183 S HA 0.103 4.572 4.470 -0.001 0.000 0.269 183 S C 1.403 176.011 174.600 0.013 0.000 1.334 183 S CA -0.523 57.680 58.200 0.005 0.000 1.015 183 S CB 0.222 63.426 63.200 0.008 0.000 0.912 183 S HN 0.494 nan 8.310 nan 0.000 0.541 184 I N 0.885 121.460 120.570 0.009 0.000 2.194 184 I HA -0.178 3.991 4.170 -0.001 0.000 0.246 184 I C 2.533 178.679 176.117 0.047 0.000 1.093 184 I CA 1.519 62.828 61.300 0.014 0.000 1.355 184 I CB -0.385 37.611 38.000 -0.008 0.000 1.046 184 I HN 0.688 nan 8.210 nan 0.000 0.413 185 E N 0.741 120.967 120.200 0.043 0.000 2.106 185 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 185 E C 2.296 178.957 176.600 0.101 0.000 0.984 185 E CA 1.302 57.754 56.400 0.087 0.000 0.806 185 E CB -0.216 29.518 29.700 0.056 0.000 0.750 185 E HN 0.503 nan 8.360 nan 0.000 0.458 186 A N 0.985 123.837 122.820 0.053 0.000 1.873 186 A HA -0.114 4.205 4.320 -0.001 0.000 0.215 186 A C 2.603 180.201 177.584 0.024 0.000 1.186 186 A CA 1.310 53.365 52.037 0.030 0.000 0.616 186 A CB -0.678 18.332 19.000 0.016 0.000 0.823 186 A HN 0.125 nan 8.150 nan 0.000 0.442 187 V N -0.098 119.836 119.914 0.034 0.000 2.332 187 V HA -0.304 3.815 4.120 -0.001 0.000 0.248 187 V C 2.508 178.623 176.094 0.035 0.000 1.055 187 V CA 2.572 64.887 62.300 0.024 0.000 1.038 187 V CB -1.089 30.747 31.823 0.021 0.000 0.651 187 V HN 0.864 nan 8.190 nan 0.000 0.450 188 H N 0.684 119.744 119.070 -0.016 0.000 2.352 188 H HA -0.217 4.338 4.556 -0.001 0.000 0.299 188 H C 2.187 177.509 175.328 -0.012 0.000 1.097 188 H CA 2.331 58.370 56.048 -0.015 0.000 1.311 188 H CB -0.068 29.686 29.762 -0.014 0.000 1.377 188 H HN 0.448 nan 8.280 nan 0.000 0.504 189 E N 0.238 120.313 120.200 -0.209 0.000 2.072 189 E HA -0.134 4.215 4.350 -0.001 0.000 0.191 189 E C 1.708 178.200 176.600 -0.179 0.000 0.985 189 E CA 1.611 57.868 56.400 -0.239 0.000 0.801 189 E CB -0.305 29.344 29.700 -0.086 0.000 0.750 189 E HN 0.560 nan 8.360 nan 0.000 0.452 190 D N -0.007 120.329 120.400 -0.106 0.000 2.097 190 D HA -0.143 4.496 4.640 -0.001 0.000 0.195 190 D C 2.061 178.310 176.300 -0.084 0.000 0.989 190 D CA 1.195 55.152 54.000 -0.072 0.000 0.827 190 D CB -0.233 40.545 40.800 -0.037 0.000 0.966 190 D HN 0.311 nan 8.370 nan 0.000 0.456 191 I N 0.437 120.949 120.570 -0.097 0.000 2.315 191 I HA -0.197 3.972 4.170 -0.001 0.000 0.248 191 I C 2.622 178.669 176.117 -0.116 0.000 1.117 191 I CA 0.669 61.919 61.300 -0.082 0.000 1.404 191 I CB -0.105 37.867 38.000 -0.047 0.000 1.071 191 I HN -0.065 nan 8.210 nan 0.000 0.419 192 R N 0.774 121.145 120.500 -0.214 0.000 2.066 192 R HA -0.134 4.206 4.340 -0.001 0.000 0.232 192 R C 2.324 178.555 176.300 -0.114 0.000 1.131 192 R CA 1.470 57.453 56.100 -0.196 0.000 0.955 192 R CB -0.142 29.950 30.300 -0.348 0.000 0.851 192 R HN 0.143 nan 8.270 nan 0.000 0.432 193 V N 1.538 121.387 119.914 -0.108 0.000 2.343 193 V HA -0.256 3.864 4.120 -0.001 0.000 0.247 193 V C 2.386 178.450 176.094 -0.050 0.000 1.051 193 V CA 1.642 63.904 62.300 -0.063 0.000 1.036 193 V CB -0.376 31.413 31.823 -0.056 0.000 0.654 193 V HN 0.339 nan 8.190 nan 0.000 0.451 194 L N -0.390 120.800 121.223 -0.054 0.000 2.046 194 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 194 L C 2.634 179.471 176.870 -0.054 0.000 1.077 194 L CA 1.633 56.446 54.840 -0.044 0.000 0.747 194 L CB -0.586 41.450 42.059 -0.038 0.000 0.896 194 L HN 0.301 nan 8.230 nan 0.000 0.432 195 S N -0.622 115.037 115.700 -0.068 0.000 2.368 195 S HA -0.164 4.306 4.470 -0.001 0.000 0.225 195 S C 1.851 176.395 174.600 -0.093 0.000 1.030 195 S CA 1.064 59.213 58.200 -0.085 0.000 0.999 195 S CB -0.195 62.951 63.200 -0.089 0.000 0.844 195 S HN 0.391 nan 8.310 nan 0.000 0.459 196 E N 1.029 121.189 120.200 -0.068 0.000 2.085 196 E HA -0.189 4.161 4.350 -0.001 0.000 0.194 196 E C 1.802 178.383 176.600 -0.031 0.000 0.994 196 E CA 1.165 57.542 56.400 -0.039 0.000 0.801 196 E CB -0.432 29.281 29.700 0.022 0.000 0.743 196 E HN 0.468 nan 8.360 nan 0.000 0.453 197 D N 0.373 120.755 120.400 -0.029 0.000 2.097 197 D HA -0.102 4.538 4.640 -0.001 0.000 0.195 197 D C 1.881 178.161 176.300 -0.033 0.000 0.989 197 D CA 1.666 55.653 54.000 -0.022 0.000 0.827 197 D CB -0.061 40.728 40.800 -0.020 0.000 0.966 197 D HN 0.118 nan 8.370 nan 0.000 0.456 198 A N 0.120 122.910 122.820 -0.051 0.000 1.902 198 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 198 A C 2.439 179.982 177.584 -0.069 0.000 1.181 198 A CA 1.215 53.216 52.037 -0.059 0.000 0.623 198 A CB -0.825 18.131 19.000 -0.074 0.000 0.818 198 A HN 0.378 nan 8.150 nan 0.000 0.443 199 I N -0.191 120.321 120.570 -0.096 0.000 2.163 199 I HA -0.324 3.846 4.170 -0.001 0.000 0.243 199 I C 2.999 179.085 176.117 -0.052 0.000 1.085 199 I CA 1.135 62.366 61.300 -0.114 0.000 1.347 199 I CB -0.398 37.461 38.000 -0.235 0.000 1.044 199 I HN 0.371 nan 8.210 nan 0.000 0.408 200 A N 0.780 123.585 122.820 -0.025 0.000 1.865 200 A HA -0.278 4.041 4.320 -0.001 0.000 0.217 200 A C 2.473 180.053 177.584 -0.006 0.000 1.191 200 A CA 2.787 54.826 52.037 0.003 0.000 0.623 200 A CB -1.325 17.683 19.000 0.012 0.000 0.826 200 A HN 0.533 nan 8.150 nan 0.000 0.444 201 T N -2.492 112.053 114.554 -0.015 0.000 2.904 201 T HA 0.155 4.505 4.350 -0.001 0.000 0.267 201 T C 1.872 176.561 174.700 -0.018 0.000 1.059 201 T CA 1.542 63.634 62.100 -0.014 0.000 1.137 201 T CB -0.507 68.352 68.868 -0.015 0.000 0.879 201 T HN 0.622 nan 8.240 nan 0.000 0.467 202 A N 2.148 124.951 122.820 -0.029 0.000 2.024 202 A HA -0.056 4.264 4.320 -0.001 0.000 0.220 202 A C 2.672 180.243 177.584 -0.021 0.000 1.164 202 A CA 2.234 54.252 52.037 -0.031 0.000 0.643 202 A CB -1.586 17.386 19.000 -0.047 0.000 0.806 202 A HN 0.795 nan 8.150 nan 0.000 0.451 203 T N -2.631 111.914 114.554 -0.015 0.000 3.098 203 T HA -0.045 4.305 4.350 -0.001 0.000 0.266 203 T C 1.273 175.971 174.700 -0.004 0.000 1.145 203 T CA 1.477 63.573 62.100 -0.006 0.000 1.092 203 T CB -0.220 68.650 68.868 0.002 0.000 0.908 203 T HN 0.665 nan 8.240 nan 0.000 0.526 204 E N 0.912 121.109 120.200 -0.005 0.000 2.251 204 E HA 0.108 4.457 4.350 -0.001 0.000 0.194 204 E C 0.581 177.180 176.600 -0.002 0.000 0.964 204 E CA 0.262 56.661 56.400 -0.002 0.000 0.868 204 E CB 0.338 30.037 29.700 -0.001 0.000 0.828 204 E HN 0.710 nan 8.360 nan 0.000 0.481 205 K N 1.497 121.894 120.400 -0.004 0.000 2.259 205 K HA 0.496 4.816 4.320 -0.001 0.000 0.252 205 K C -2.981 173.616 176.600 -0.005 0.000 0.936 205 K CA -2.273 54.013 56.287 -0.003 0.000 0.810 205 K CB 1.678 34.176 32.500 -0.003 0.000 1.143 205 K HN -0.320 nan 8.250 nan 0.000 0.427 206 P HA -0.026 nan 4.420 nan 0.000 0.270 206 P C -0.756 176.540 177.300 -0.005 0.000 1.223 206 P CA -0.667 62.432 63.100 -0.001 0.000 0.785 206 P CB 0.350 32.053 31.700 0.005 0.000 0.923 207 L N 2.400 123.618 121.223 -0.007 0.000 2.462 207 L HA 0.115 4.454 4.340 -0.001 0.000 0.272 207 L C 0.274 177.141 176.870 -0.006 0.000 1.166 207 L CA 0.776 55.608 54.840 -0.014 0.000 0.880 207 L CB -0.468 41.582 42.059 -0.015 0.000 1.142 207 L HN 0.263 nan 8.230 nan 0.000 0.473 208 K N 3.399 123.793 120.400 -0.010 0.000 2.240 208 K HA 0.497 4.816 4.320 -0.001 0.000 0.237 208 K C -0.704 175.894 176.600 -0.005 0.000 1.027 208 K CA -0.707 55.580 56.287 0.000 0.000 0.937 208 K CB 0.785 33.287 32.500 0.004 0.000 1.171 208 K HN 0.572 nan 8.250 nan 0.000 0.479 209 E N 0.918 121.124 120.200 0.011 0.000 2.191 209 E HA 0.190 4.540 4.350 -0.001 0.000 0.274 209 E C -1.133 175.463 176.600 -0.007 0.000 0.948 209 E CA -0.926 55.480 56.400 0.010 0.000 0.802 209 E CB 1.516 31.248 29.700 0.054 0.000 1.137 209 E HN 0.177 nan 8.360 nan 0.000 0.397 210 L N 3.258 124.435 121.223 -0.077 0.000 2.416 210 L HA 0.062 4.401 4.340 -0.001 0.000 0.272 210 L C -0.423 176.463 176.870 0.027 0.000 1.161 210 L CA 0.300 55.030 54.840 -0.185 0.000 0.845 210 L CB -0.052 41.730 42.059 -0.461 0.000 1.119 210 L HN 0.702 nan 8.230 nan 0.000 0.464 211 W N 4.399 125.741 121.300 0.070 0.000 5.121 211 W HA -0.271 4.389 4.660 -0.000 0.000 0.372 211 W C 0.395 176.949 176.519 0.058 0.000 1.394 211 W CA 1.013 58.401 57.345 0.071 0.000 0.885 211 W CB -1.744 27.748 29.460 0.055 0.000 2.520 211 W HN 0.758 nan 8.180 nan 0.000 1.455 212 K N 0.000 120.543 120.400 0.238 0.000 2.780 212 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 212 K CA 0.000 56.381 56.287 0.157 0.000 0.838 212 K CB 0.000 32.581 32.500 0.136 0.000 1.064 212 K HN 0.000 nan 8.250 nan 0.000 0.543