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 2zpk_1_L DATA FIRST_RESID 2 DATA SEQUENCE TVVTQESAXL TTSPGETVTL TcRSSVTTSN YANWVQEKPD HLFTGLIVGT DATA SEQUENCE NNRVPGVPPR FSGSLIGDKA ALTITGAQTE DEAIYFcALW YSNHWVFGGG DATA SEQUENCE TKLTVLGQPK SSPSVTLFPP SSEELETNKA TLVcTITDFY PGVVTVDWKV DATA SEQUENCE DGTPVTQGME TTQPSKQSNN KYMASSYLTL TARAWERHSS YScQVTHEGH DATA SEQUENCE TVEKSLSRA 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.622 174.700 -0.130 0.000 1.109 2 T CA 0.000 62.005 62.100 -0.158 0.000 1.349 2 T CB 0.000 68.758 68.868 -0.183 0.000 0.612 3 V N 3.339 123.177 119.914 -0.126 0.000 2.409 3 V HA 0.598 4.717 4.120 -0.001 0.000 0.291 3 V C 0.003 176.044 176.094 -0.089 0.000 1.020 3 V CA -0.775 61.481 62.300 -0.073 0.000 0.848 3 V CB 1.879 33.676 31.823 -0.044 0.000 0.990 3 V HN 0.741 nan 8.190 nan 0.000 0.430 4 V N 4.373 124.260 119.914 -0.045 0.000 2.370 4 V HA 0.502 4.621 4.120 -0.001 0.000 0.279 4 V C 0.305 176.411 176.094 0.020 0.000 1.029 4 V CA -0.127 62.153 62.300 -0.034 0.000 0.870 4 V CB 1.792 33.607 31.823 -0.014 0.000 0.984 4 V HN 0.967 nan 8.190 nan 0.000 0.451 5 T N 5.596 120.160 114.554 0.017 0.000 2.856 5 T HA 0.636 4.985 4.350 -0.001 0.000 0.283 5 T C -0.583 174.157 174.700 0.067 0.000 1.008 5 T CA -0.616 61.509 62.100 0.043 0.000 0.997 5 T CB 1.767 70.651 68.868 0.027 0.000 0.992 5 T HN 0.692 nan 8.240 nan 0.000 0.454 6 Q N 0.911 120.762 119.800 0.085 0.000 2.484 6 Q HA 0.421 4.760 4.340 -0.001 0.000 0.285 6 Q C -0.984 175.067 176.000 0.086 0.000 1.097 6 Q CA -1.139 54.732 55.803 0.114 0.000 0.802 6 Q CB 2.005 30.830 28.738 0.144 0.000 1.444 6 Q HN 0.525 nan 8.270 nan 0.000 0.429 7 E N 0.598 120.850 120.200 0.087 0.000 2.452 7 E HA -0.082 4.267 4.350 -0.001 0.000 0.261 7 E C 0.672 177.298 176.600 0.043 0.000 0.987 7 E CA 0.434 56.866 56.400 0.053 0.000 0.926 7 E CB 0.592 30.317 29.700 0.043 0.000 0.934 7 E HN 0.661 nan 8.360 nan 0.000 0.452 8 S N 2.187 117.903 115.700 0.026 0.000 2.383 8 S HA 0.072 4.541 4.470 -0.001 0.000 0.227 8 S C 0.820 175.423 174.600 0.006 0.000 1.026 8 S CA 0.497 58.708 58.200 0.018 0.000 0.981 8 S CB 0.141 63.349 63.200 0.014 0.000 0.818 8 S HN 0.580 nan 8.310 nan 0.000 0.472 12 T N 0.439 114.956 114.554 -0.063 0.000 2.841 12 T HA 0.676 5.025 4.350 -0.001 0.000 0.283 12 T C -0.721 173.945 174.700 -0.056 0.000 1.000 12 T CA -0.481 61.576 62.100 -0.072 0.000 0.977 12 T CB 2.206 71.011 68.868 -0.105 0.000 0.979 12 T HN 0.614 nan 8.240 nan 0.000 0.446 13 T N 1.077 115.605 114.554 -0.043 0.000 2.883 13 T HA 0.585 4.934 4.350 -0.001 0.000 0.301 13 T C -0.569 174.123 174.700 -0.012 0.000 1.158 13 T CA -0.453 61.627 62.100 -0.034 0.000 1.007 13 T CB 1.544 70.385 68.868 -0.046 0.000 1.186 13 T HN 0.463 nan 8.240 nan 0.000 0.499 14 S N 3.031 118.726 115.700 -0.009 0.000 2.632 14 S HA 0.547 5.016 4.470 -0.001 0.000 0.271 14 S C -2.402 172.198 174.600 0.001 0.000 1.260 14 S CA -0.867 57.338 58.200 0.008 0.000 1.010 14 S CB 0.927 64.131 63.200 0.007 0.000 0.965 14 S HN 0.562 nan 8.310 nan 0.000 0.534 15 P HA 0.191 nan 4.420 nan 0.000 0.267 15 P C 0.852 178.143 177.300 -0.016 0.000 1.200 15 P CA 0.951 64.051 63.100 0.000 0.000 0.772 15 P CB 0.284 31.992 31.700 0.013 0.000 0.855 16 G N 0.500 109.281 108.800 -0.032 0.000 2.234 16 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.235 16 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.235 16 G C 0.178 175.048 174.900 -0.051 0.000 0.997 16 G CA -0.343 44.734 45.100 -0.039 0.000 0.623 16 G HN 0.529 nan 8.290 nan 0.000 0.514 17 E N 1.076 121.244 120.200 -0.053 0.000 2.374 17 E HA 0.404 4.753 4.350 -0.001 0.000 0.260 17 E C -0.053 176.496 176.600 -0.085 0.000 1.101 17 E CA 0.164 56.528 56.400 -0.060 0.000 0.907 17 E CB 0.639 30.307 29.700 -0.054 0.000 1.014 17 E HN 0.162 nan 8.360 nan 0.000 0.427 18 T N 1.470 115.974 114.554 -0.084 0.000 2.780 18 T HA 0.286 4.635 4.350 -0.001 0.000 0.294 18 T C -0.046 174.587 174.700 -0.112 0.000 0.949 18 T CA -0.430 61.607 62.100 -0.106 0.000 1.074 18 T CB 0.588 69.403 68.868 -0.088 0.000 0.910 18 T HN 0.088 nan 8.240 nan 0.000 0.501 19 V N 3.866 123.691 119.914 -0.149 0.000 2.581 19 V HA 0.588 4.708 4.120 -0.001 0.000 0.303 19 V C 0.164 176.150 176.094 -0.180 0.000 1.041 19 V CA -0.731 61.475 62.300 -0.156 0.000 0.907 19 V CB 2.181 33.893 31.823 -0.184 0.000 0.994 19 V HN 0.941 nan 8.190 nan 0.000 0.442 20 T N 5.533 119.995 114.554 -0.153 0.000 2.890 20 T HA 0.631 4.980 4.350 -0.001 0.000 0.295 20 T C -0.754 173.857 174.700 -0.148 0.000 0.993 20 T CA -0.356 61.647 62.100 -0.161 0.000 0.979 20 T CB 1.164 69.970 68.868 -0.104 0.000 0.967 20 T HN 0.235 nan 8.240 nan 0.000 0.441 21 L N 3.474 124.563 121.223 -0.224 0.000 2.334 21 L HA 0.744 5.083 4.340 -0.001 0.000 0.275 21 L C 0.938 177.816 176.870 0.013 0.000 1.036 21 L CA -0.282 54.482 54.840 -0.128 0.000 0.807 21 L CB 1.630 43.551 42.059 -0.230 0.000 1.231 21 L HN 0.813 nan 8.230 nan 0.000 0.438 22 T N -1.694 112.983 114.554 0.204 0.000 2.916 22 T HA 0.619 4.968 4.350 -0.001 0.000 0.292 22 T C -0.858 174.075 174.700 0.389 0.000 1.064 22 T CA -0.816 61.464 62.100 0.300 0.000 1.011 22 T CB 1.682 70.643 68.868 0.155 0.000 1.152 22 T HN 0.669 nan 8.240 nan 0.000 0.510 23 c N 2.906 121.696 118.600 0.316 0.000 2.660 23 c HA 0.710 5.279 4.570 -0.001 0.000 0.336 23 c C -0.252 173.892 174.090 0.090 0.000 1.058 23 c CA -0.608 55.813 56.329 0.153 0.000 1.368 23 c CB -0.405 42.090 42.510 -0.025 0.000 1.884 23 c HN 1.133 nan 8.230 nan 0.000 0.454 24 R N 3.963 124.494 120.500 0.052 0.000 2.604 24 R HA 0.771 5.110 4.340 -0.001 0.000 0.287 24 R C -0.425 175.847 176.300 -0.048 0.000 0.970 24 R CA -0.024 56.088 56.100 0.020 0.000 0.946 24 R CB 1.644 31.959 30.300 0.025 0.000 1.127 24 R HN 0.815 nan 8.270 nan 0.000 0.473 25 S N 1.258 116.896 115.700 -0.103 0.000 2.475 25 S HA 0.110 4.579 4.470 -0.001 0.000 0.298 25 S C 0.432 174.915 174.600 -0.195 0.000 1.119 25 S CA -0.815 57.228 58.200 -0.262 0.000 1.085 25 S CB 1.760 64.572 63.200 -0.647 0.000 1.028 25 S HN 0.678 nan 8.310 nan 0.000 0.489 26 S N 1.106 116.694 115.700 -0.185 0.000 3.054 26 S HA 0.277 4.747 4.470 -0.001 0.000 0.243 26 S C 0.080 174.618 174.600 -0.103 0.000 1.013 26 S CA -0.433 57.700 58.200 -0.111 0.000 1.119 26 S CB -1.164 61.982 63.200 -0.090 0.000 0.838 26 S HN 0.671 nan 8.310 nan 0.000 0.505 27 V N 0.763 120.777 119.914 0.166 0.000 2.882 27 V HA 0.563 4.682 4.120 -0.001 0.000 0.295 27 V C -0.142 176.001 176.094 0.082 0.000 1.273 27 V CA -0.315 62.092 62.300 0.179 0.000 0.949 27 V CB 1.790 33.709 31.823 0.160 0.000 1.071 27 V HN 0.634 nan 8.190 nan 0.000 0.432 28 T N -1.238 113.330 114.554 0.024 0.000 2.831 28 T HA 0.423 4.773 4.350 -0.001 0.000 0.287 28 T C 1.219 175.872 174.700 -0.079 0.000 1.070 28 T CA 0.178 62.263 62.100 -0.026 0.000 1.010 28 T CB 1.693 70.528 68.868 -0.056 0.000 1.264 28 T HN 0.904 nan 8.240 nan 0.000 0.532 29 T N -1.074 113.412 114.554 -0.112 0.000 2.929 29 T HA -0.078 4.271 4.350 -0.001 0.000 0.271 29 T C 1.859 176.272 174.700 -0.478 0.000 1.085 29 T CA 1.397 63.365 62.100 -0.221 0.000 1.125 29 T CB -0.991 67.780 68.868 -0.162 0.000 0.874 29 T HN 0.506 nan 8.240 nan 0.000 0.494 30 S N 2.223 117.724 115.700 -0.331 0.000 2.547 30 S HA 0.001 4.470 4.470 -0.001 0.000 0.235 30 S C 1.391 175.860 174.600 -0.218 0.000 0.980 30 S CA 0.856 58.869 58.200 -0.311 0.000 0.941 30 S CB -0.476 62.646 63.200 -0.131 0.000 0.763 30 S HN 0.758 nan 8.310 nan 0.000 0.532 31 N N 0.002 118.583 118.700 -0.199 0.000 2.280 31 N HA 0.174 4.913 4.740 -0.001 0.000 0.192 31 N C -0.769 174.840 175.510 0.166 0.000 1.109 31 N CA -0.195 52.861 53.050 0.011 0.000 0.855 31 N CB -0.091 38.424 38.487 0.046 0.000 0.974 31 N HN 0.209 nan 8.380 nan 0.000 0.482 32 Y N -0.058 120.319 120.300 0.129 0.000 3.054 32 Y HA -0.309 4.240 4.550 -0.001 0.000 0.210 32 Y C 0.607 176.676 175.900 0.283 0.000 1.212 32 Y CA -0.207 58.005 58.100 0.187 0.000 1.118 32 Y CB -2.461 36.103 38.460 0.173 0.000 1.292 32 Y HN 0.104 nan 8.280 nan 0.000 0.533 33 A N 0.966 123.943 122.820 0.262 0.000 2.567 33 A HA 0.179 4.498 4.320 -0.001 0.000 0.240 33 A C 0.606 178.298 177.584 0.181 0.000 1.053 33 A CA 0.179 52.336 52.037 0.200 0.000 0.755 33 A CB 0.119 19.198 19.000 0.131 0.000 0.978 33 A HN 0.626 nan 8.150 nan 0.000 0.507 34 N N 0.773 119.500 118.700 0.045 0.000 2.370 34 N HA 0.527 5.266 4.740 -0.001 0.000 0.303 34 N C -1.651 173.763 175.510 -0.159 0.000 1.103 34 N CA -0.225 52.832 53.050 0.013 0.000 0.848 34 N CB 1.364 39.793 38.487 -0.096 0.000 1.235 34 N HN 0.722 nan 8.380 nan 0.000 0.496 35 W N 1.547 122.947 121.300 0.167 0.000 2.683 35 W HA 0.463 5.122 4.660 -0.001 0.000 0.329 35 W C -0.389 176.260 176.519 0.216 0.000 1.037 35 W CA -0.671 56.807 57.345 0.223 0.000 1.232 35 W CB 1.335 30.927 29.460 0.220 0.000 1.390 35 W HN 0.092 nan 8.180 nan 0.000 0.465 36 V N 0.446 120.666 119.914 0.509 0.000 2.914 36 V HA 0.629 4.748 4.120 -0.001 0.000 0.314 36 V C -0.868 175.442 176.094 0.360 0.000 1.084 36 V CA -1.155 61.384 62.300 0.399 0.000 0.963 36 V CB 1.815 33.888 31.823 0.417 0.000 1.025 36 V HN 0.609 nan 8.190 nan 0.000 0.432 37 Q N 1.773 121.643 119.800 0.116 0.000 2.333 37 Q HA 0.489 4.829 4.340 -0.001 0.000 0.267 37 Q C -0.991 174.813 176.000 -0.327 0.000 1.012 37 Q CA -0.450 55.210 55.803 -0.239 0.000 0.824 37 Q CB 2.112 30.647 28.738 -0.338 0.000 1.290 37 Q HN 0.988 nan 8.270 nan 0.000 0.449 38 E N 3.723 123.644 120.200 -0.466 0.000 2.158 38 E HA 0.301 4.650 4.350 -0.001 0.000 0.271 38 E C -1.053 175.316 176.600 -0.385 0.000 0.911 38 E CA -0.609 55.371 56.400 -0.701 0.000 0.767 38 E CB 0.994 30.230 29.700 -0.773 0.000 1.120 38 E HN 0.372 nan 8.360 nan 0.000 0.405 39 K N 3.606 123.826 120.400 -0.301 0.000 2.258 39 K HA 0.508 4.827 4.320 -0.001 0.000 0.236 39 K C -2.563 173.965 176.600 -0.121 0.000 1.008 39 K CA -2.293 53.900 56.287 -0.157 0.000 0.869 39 K CB 1.189 33.621 32.500 -0.114 0.000 1.171 39 K HN 0.403 nan 8.250 nan 0.000 0.447 40 P HA 0.139 nan 4.420 nan 0.000 0.275 40 P C -0.978 176.263 177.300 -0.098 0.000 1.227 40 P CA -0.082 62.984 63.100 -0.057 0.000 0.781 40 P CB 0.461 32.144 31.700 -0.029 0.000 0.906 41 D N 0.366 120.678 120.400 -0.147 0.000 2.192 41 D HA 0.237 4.876 4.640 -0.001 0.000 0.246 41 D C 0.101 176.196 176.300 -0.342 0.000 1.042 41 D CA -0.194 53.719 54.000 -0.146 0.000 0.847 41 D CB 0.213 40.967 40.800 -0.076 0.000 1.186 41 D HN 0.574 nan 8.370 nan 0.000 0.461 42 H N 1.364 120.459 119.070 0.042 0.000 2.458 42 H HA -0.221 4.334 4.556 -0.002 0.000 0.322 42 H C -1.141 174.282 175.328 0.157 0.000 1.038 42 H CA 0.435 56.564 56.048 0.136 0.000 1.120 42 H CB -2.163 27.744 29.762 0.243 0.000 1.489 42 H HN 0.286 nan 8.280 nan 0.000 0.399 43 L N 1.215 122.404 121.223 -0.057 0.000 2.261 43 L HA 0.362 4.701 4.340 -0.001 0.000 0.289 43 L C 0.007 176.834 176.870 -0.072 0.000 1.059 43 L CA -0.461 54.383 54.840 0.006 0.000 0.816 43 L CB 0.307 42.332 42.059 -0.057 0.000 1.191 43 L HN 0.195 nan 8.230 nan 0.000 0.431 44 F N 1.557 121.515 119.950 0.014 0.000 2.404 44 F HA 0.391 4.918 4.527 -0.001 0.000 0.339 44 F C 0.708 176.506 175.800 -0.005 0.000 1.105 44 F CA -0.208 57.797 58.000 0.009 0.000 1.087 44 F CB 1.940 40.938 39.000 -0.003 0.000 1.143 44 F HN 0.225 nan 8.300 nan 0.000 0.491 45 T N 2.302 116.927 114.554 0.117 0.000 2.848 45 T HA 0.574 4.923 4.350 -0.001 0.000 0.285 45 T C -0.133 174.616 174.700 0.081 0.000 0.995 45 T CA -0.653 61.486 62.100 0.065 0.000 0.970 45 T CB 0.890 69.751 68.868 -0.011 0.000 0.976 45 T HN 0.819 nan 8.240 nan 0.000 0.441 46 G N 3.583 112.426 108.800 0.071 0.000 2.403 46 G HA2 0.500 4.459 3.960 -0.001 0.000 0.259 46 G HA3 0.500 4.459 3.960 -0.001 0.000 0.259 46 G C 0.565 175.491 174.900 0.044 0.000 1.244 46 G CA -0.424 44.724 45.100 0.080 0.000 0.849 46 G HN 0.765 nan 8.290 nan 0.000 0.532 47 L N 1.963 123.235 121.223 0.081 0.000 2.435 47 L HA 0.396 4.735 4.340 -0.001 0.000 0.195 47 L C 0.254 177.185 176.870 0.102 0.000 1.072 47 L CA 0.298 55.147 54.840 0.015 0.000 0.833 47 L CB 0.050 42.097 42.059 -0.020 0.000 1.081 47 L HN 0.296 nan 8.230 nan 0.000 0.485 48 I N 0.968 121.666 120.570 0.213 0.000 2.582 48 I HA 0.418 4.587 4.170 -0.001 0.000 0.292 48 I C -0.589 175.669 176.117 0.235 0.000 1.066 48 I CA -0.672 60.775 61.300 0.246 0.000 1.053 48 I CB 2.172 40.401 38.000 0.380 0.000 1.241 48 I HN -0.209 nan 8.210 nan 0.000 0.421 49 V N 0.374 120.400 119.914 0.187 0.000 3.040 49 V HA 0.959 5.079 4.120 -0.001 0.000 0.312 49 V C 0.571 176.795 176.094 0.217 0.000 1.115 49 V CA -0.395 62.010 62.300 0.175 0.000 0.998 49 V CB 1.448 33.332 31.823 0.101 0.000 1.042 49 V HN 1.134 nan 8.190 nan 0.000 0.433 50 G N 1.584 110.559 108.800 0.291 0.000 2.295 50 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.287 50 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.287 50 G C 0.652 175.682 174.900 0.217 0.000 1.055 50 G CA 1.113 46.419 45.100 0.343 0.000 0.922 50 G HN 2.226 nan 8.290 nan 0.000 0.503 51 T N -1.860 112.827 114.554 0.222 0.000 12.788 51 T HA -0.380 3.969 4.350 -0.001 0.000 0.415 51 T C 1.305 176.136 174.700 0.219 0.000 1.469 51 T CA 2.468 64.689 62.100 0.203 0.000 2.411 51 T CB -1.342 67.591 68.868 0.109 0.000 2.796 51 T HN 2.001 nan 8.240 nan 0.000 0.707 52 N N 0.820 119.621 118.700 0.170 0.000 2.217 52 N HA 0.158 4.897 4.740 -0.001 0.000 0.239 52 N C -1.034 174.550 175.510 0.124 0.000 1.330 52 N CA -0.398 52.736 53.050 0.139 0.000 0.838 52 N CB 0.048 38.595 38.487 0.100 0.000 1.287 52 N HN 0.424 nan 8.380 nan 0.000 0.498 53 N N 1.459 120.241 118.700 0.138 0.000 2.439 53 N HA 0.098 4.837 4.740 -0.001 0.000 0.249 53 N C -0.627 174.952 175.510 0.115 0.000 1.003 53 N CA -0.295 52.823 53.050 0.114 0.000 0.942 53 N CB 1.928 40.480 38.487 0.108 0.000 1.115 53 N HN 0.273 nan 8.380 nan 0.000 0.505 54 R N 1.978 122.539 120.500 0.101 0.000 2.442 54 R HA 0.142 4.481 4.340 -0.001 0.000 0.291 54 R C -0.352 175.993 176.300 0.075 0.000 1.069 54 R CA -0.365 55.793 56.100 0.098 0.000 1.022 54 R CB 0.537 30.895 30.300 0.097 0.000 0.976 54 R HN 0.188 nan 8.270 nan 0.000 0.443 55 V N 8.159 128.112 119.914 0.064 0.000 2.529 55 V HA 0.089 4.208 4.120 -0.001 0.000 0.292 55 V C -1.848 174.269 176.094 0.037 0.000 1.028 55 V CA -1.225 61.102 62.300 0.044 0.000 1.074 55 V CB 0.924 32.767 31.823 0.033 0.000 0.958 55 V HN 0.834 nan 8.190 nan 0.000 0.481 56 P HA 0.210 nan 4.420 nan 0.000 0.264 56 P C 0.968 178.285 177.300 0.027 0.000 1.183 56 P CA 1.412 64.531 63.100 0.032 0.000 0.763 56 P CB 0.546 32.261 31.700 0.026 0.000 0.807 57 G N 1.031 109.851 108.800 0.032 0.000 2.258 57 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.233 57 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.233 57 G C 0.130 175.051 174.900 0.035 0.000 1.006 57 G CA -0.154 44.964 45.100 0.030 0.000 0.620 57 G HN 0.549 nan 8.290 nan 0.000 0.511 58 V N 3.357 123.290 119.914 0.032 0.000 2.637 58 V HA 0.388 4.507 4.120 -0.001 0.000 0.296 58 V C -1.162 175.004 176.094 0.119 0.000 1.046 58 V CA -0.811 61.507 62.300 0.028 0.000 1.066 58 V CB 1.089 32.898 31.823 -0.023 0.000 0.968 58 V HN 0.203 nan 8.190 nan 0.000 0.483 59 P HA 0.114 nan 4.420 nan 0.000 0.267 59 P C -1.935 175.516 177.300 0.252 0.000 1.200 59 P CA -1.080 62.163 63.100 0.238 0.000 0.772 59 P CB -0.001 31.888 31.700 0.315 0.000 0.855 60 P HA -0.139 nan 4.420 nan 0.000 0.222 60 P C 1.106 178.440 177.300 0.057 0.000 1.147 60 P CA 1.299 64.456 63.100 0.094 0.000 0.790 60 P CB -0.099 31.632 31.700 0.052 0.000 0.780 61 R N -1.138 119.362 120.500 -0.000 0.000 2.241 61 R HA -0.023 4.316 4.340 -0.001 0.000 0.224 61 R C 0.296 176.431 176.300 -0.275 0.000 1.101 61 R CA 0.469 56.471 56.100 -0.162 0.000 0.995 61 R CB -1.050 29.089 30.300 -0.269 0.000 0.870 61 R HN 0.094 nan 8.270 nan 0.000 0.463 62 F N 2.085 122.022 119.950 -0.021 0.000 2.410 62 F HA 0.265 4.791 4.527 -0.001 0.000 0.348 62 F C 0.528 176.305 175.800 -0.039 0.000 1.106 62 F CA -0.215 57.760 58.000 -0.042 0.000 1.163 62 F CB 1.547 40.548 39.000 0.000 0.000 1.129 62 F HN 0.090 nan 8.300 nan 0.000 0.516 63 S N 1.346 117.088 115.700 0.070 0.000 2.579 63 S HA 0.910 5.379 4.470 -0.001 0.000 0.272 63 S C -0.662 173.933 174.600 -0.009 0.000 1.141 63 S CA -0.879 57.348 58.200 0.046 0.000 0.843 63 S CB 1.691 64.899 63.200 0.015 0.000 1.122 63 S HN 0.880 nan 8.310 nan 0.000 0.468 64 G N 0.198 109.024 108.800 0.043 0.000 2.453 64 G HA2 0.781 4.741 3.960 -0.001 0.000 0.323 64 G HA3 0.781 4.741 3.960 -0.001 0.000 0.323 64 G C -0.548 174.404 174.900 0.088 0.000 1.198 64 G CA -0.354 44.783 45.100 0.062 0.000 0.959 64 G HN 1.671 nan 8.290 nan 0.000 0.482 65 S N -0.540 115.226 115.700 0.111 0.000 2.724 65 S HA 0.679 5.148 4.470 -0.001 0.000 0.278 65 S C -1.359 173.319 174.600 0.131 0.000 1.190 65 S CA -0.915 57.342 58.200 0.096 0.000 0.860 65 S CB 0.891 64.119 63.200 0.047 0.000 1.206 65 S HN 0.596 nan 8.310 nan 0.000 0.507 66 L N 0.922 122.202 121.223 0.095 0.000 2.329 66 L HA 0.656 4.995 4.340 -0.001 0.000 0.279 66 L C -1.092 175.821 176.870 0.071 0.000 1.014 66 L CA -0.768 54.130 54.840 0.097 0.000 0.814 66 L CB 1.510 43.614 42.059 0.076 0.000 1.257 66 L HN 0.597 nan 8.230 nan 0.000 0.424 67 I N 2.253 122.869 120.570 0.077 0.000 2.410 67 I HA 0.453 4.623 4.170 -0.001 0.000 0.286 67 I C 0.943 177.092 176.117 0.053 0.000 1.009 67 I CA -0.269 61.063 61.300 0.053 0.000 1.111 67 I CB 1.554 39.581 38.000 0.045 0.000 1.262 67 I HN 0.871 nan 8.210 nan 0.000 0.443 68 G N 6.006 114.830 108.800 0.040 0.000 2.660 68 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.321 68 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.321 68 G C 0.577 175.504 174.900 0.045 0.000 1.246 68 G CA 0.697 45.818 45.100 0.037 0.000 1.000 68 G HN 0.816 nan 8.290 nan 0.000 0.550 69 D N 1.437 121.866 120.400 0.048 0.000 2.328 69 D HA 0.171 4.810 4.640 -0.001 0.000 0.221 69 D C 0.808 177.152 176.300 0.073 0.000 1.072 69 D CA 0.670 54.703 54.000 0.055 0.000 0.850 69 D CB 0.250 41.077 40.800 0.045 0.000 0.922 69 D HN 0.594 nan 8.370 nan 0.000 0.516 70 K N 0.031 120.481 120.400 0.084 0.000 2.340 70 K HA 0.668 4.987 4.320 -0.001 0.000 0.244 70 K C -0.690 176.001 176.600 0.151 0.000 0.973 70 K CA -0.972 55.382 56.287 0.111 0.000 0.828 70 K CB 2.493 35.059 32.500 0.111 0.000 1.226 70 K HN -0.021 nan 8.250 nan 0.000 0.437 71 A N 0.835 123.776 122.820 0.202 0.000 2.322 71 A HA 0.730 5.049 4.320 -0.001 0.000 0.269 71 A C -0.792 177.071 177.584 0.465 0.000 1.094 71 A CA -0.312 51.912 52.037 0.312 0.000 0.807 71 A CB 0.676 19.856 19.000 0.299 0.000 1.047 71 A HN 0.693 nan 8.150 nan 0.000 0.487 72 A N 0.765 123.847 122.820 0.437 0.000 2.449 72 A HA 0.641 4.961 4.320 -0.001 0.000 0.302 72 A C -1.258 176.207 177.584 -0.199 0.000 1.048 72 A CA -0.435 51.717 52.037 0.191 0.000 0.708 72 A CB 1.222 20.255 19.000 0.055 0.000 1.274 72 A HN 1.490 nan 8.150 nan 0.000 0.410 73 L N 1.569 122.286 121.223 -0.843 0.000 2.313 73 L HA 0.743 5.082 4.340 -0.001 0.000 0.283 73 L C -0.383 176.175 176.870 -0.520 0.000 1.013 73 L CA 0.398 54.626 54.840 -1.020 0.000 0.816 73 L CB 1.878 42.863 42.059 -1.790 0.000 1.236 73 L HN 0.646 nan 8.230 nan 0.000 0.419 74 T N 6.412 120.769 114.554 -0.327 0.000 2.807 74 T HA 0.578 4.928 4.350 -0.001 0.000 0.279 74 T C -0.168 174.364 174.700 -0.280 0.000 0.993 74 T CA -0.114 61.835 62.100 -0.252 0.000 0.970 74 T CB 0.852 69.621 68.868 -0.164 0.000 0.950 74 T HN 0.414 nan 8.240 nan 0.000 0.441 75 I N 3.126 123.493 120.570 -0.338 0.000 2.330 75 I HA 0.231 4.400 4.170 -0.001 0.000 0.286 75 I C 0.310 176.239 176.117 -0.314 0.000 1.025 75 I CA -0.595 60.427 61.300 -0.462 0.000 1.197 75 I CB 1.029 38.688 38.000 -0.569 0.000 1.358 75 I HN 0.507 nan 8.210 nan 0.000 0.467 76 T N 4.997 119.390 114.554 -0.267 0.000 2.997 76 T HA 0.435 4.784 4.350 -0.001 0.000 0.311 76 T C 0.643 175.245 174.700 -0.164 0.000 1.079 76 T CA -0.349 61.646 62.100 -0.175 0.000 0.982 76 T CB 0.327 69.120 68.868 -0.125 0.000 1.032 76 T HN 1.014 nan 8.240 nan 0.000 0.581 77 G N 2.435 111.146 108.800 -0.149 0.000 3.026 77 G HA2 0.152 4.111 3.960 -0.001 0.000 0.252 77 G HA3 0.152 4.111 3.960 -0.001 0.000 0.252 77 G C 0.073 174.890 174.900 -0.139 0.000 1.070 77 G CA -0.684 44.346 45.100 -0.116 0.000 1.183 77 G HN 1.034 nan 8.290 nan 0.000 0.571 78 A N 0.919 123.657 122.820 -0.136 0.000 2.483 78 A HA 0.616 4.935 4.320 -0.001 0.000 0.238 78 A C 0.659 178.206 177.584 -0.063 0.000 1.070 78 A CA 0.685 52.646 52.037 -0.127 0.000 0.770 78 A CB 0.417 19.355 19.000 -0.103 0.000 1.008 78 A HN 0.808 nan 8.150 nan 0.000 0.497 79 Q N -0.403 119.378 119.800 -0.033 0.000 2.433 79 Q HA 0.393 4.732 4.340 -0.001 0.000 0.279 79 Q C 1.094 177.127 176.000 0.054 0.000 1.105 79 Q CA -0.069 55.741 55.803 0.011 0.000 0.815 79 Q CB 1.756 30.505 28.738 0.017 0.000 1.403 79 Q HN 0.895 nan 8.270 nan 0.000 0.435 80 T N -2.440 112.150 114.554 0.060 0.000 2.881 80 T HA -0.172 4.177 4.350 -0.001 0.000 0.270 80 T C 1.271 176.032 174.700 0.101 0.000 1.068 80 T CA 1.498 63.649 62.100 0.085 0.000 1.131 80 T CB -0.067 68.843 68.868 0.071 0.000 0.871 80 T HN 0.735 nan 8.240 nan 0.000 0.479 81 E N 1.671 121.927 120.200 0.094 0.000 2.472 81 E HA -0.142 4.207 4.350 -0.001 0.000 0.200 81 E C 0.626 177.323 176.600 0.162 0.000 1.046 81 E CA 0.884 57.349 56.400 0.108 0.000 0.871 81 E CB -0.364 29.393 29.700 0.096 0.000 0.806 81 E HN 0.514 nan 8.360 nan 0.000 0.533 82 D N 1.456 121.973 120.400 0.196 0.000 2.340 82 D HA -0.036 4.604 4.640 -0.001 0.000 0.220 82 D C 0.191 176.685 176.300 0.323 0.000 1.039 82 D CA 0.165 54.355 54.000 0.316 0.000 0.866 82 D CB -0.091 40.874 40.800 0.274 0.000 0.913 82 D HN 0.397 nan 8.370 nan 0.000 0.523 83 E N 0.971 121.304 120.200 0.222 0.000 2.406 83 E HA 0.280 4.629 4.350 -0.001 0.000 0.258 83 E C -0.572 176.131 176.600 0.173 0.000 1.043 83 E CA -0.224 56.306 56.400 0.217 0.000 0.929 83 E CB 0.249 30.081 29.700 0.221 0.000 0.969 83 E HN 0.129 nan 8.360 nan 0.000 0.462 84 A N 4.396 127.310 122.820 0.156 0.000 2.483 84 A HA 0.431 4.750 4.320 -0.001 0.000 0.294 84 A C -1.374 176.152 177.584 -0.097 0.000 1.077 84 A CA -0.847 51.157 52.037 -0.055 0.000 0.633 84 A CB 0.742 19.552 19.000 -0.316 0.000 1.318 84 A HN 0.547 nan 8.150 nan 0.000 0.455 85 I N 0.660 121.080 120.570 -0.250 0.000 2.359 85 I HA 0.429 4.598 4.170 -0.001 0.000 0.294 85 I C -1.309 174.536 176.117 -0.453 0.000 0.987 85 I CA -0.319 60.829 61.300 -0.253 0.000 1.225 85 I CB 1.153 39.014 38.000 -0.233 0.000 1.366 85 I HN 0.584 nan 8.210 nan 0.000 0.466 86 Y N 5.485 125.693 120.300 -0.153 0.000 2.335 86 Y HA 0.502 5.051 4.550 -0.001 0.000 0.338 86 Y C -0.514 175.377 175.900 -0.015 0.000 0.977 86 Y CA -0.498 57.645 58.100 0.072 0.000 1.114 86 Y CB 1.477 40.066 38.460 0.216 0.000 1.182 86 Y HN 0.309 nan 8.280 nan 0.000 0.463 87 F N 2.161 122.366 119.950 0.425 0.000 2.508 87 F HA 0.568 5.094 4.527 -0.001 0.000 0.325 87 F C -0.070 175.869 175.800 0.231 0.000 1.090 87 F CA -0.951 57.257 58.000 0.347 0.000 0.945 87 F CB 1.329 40.554 39.000 0.376 0.000 1.156 87 F HN 0.447 nan 8.300 nan 0.000 0.463 88 c N 2.820 121.494 118.600 0.125 0.000 2.435 88 c HA 0.954 5.523 4.570 -0.001 0.000 0.333 88 c C -0.512 173.479 174.090 -0.163 0.000 1.202 88 c CA -0.257 55.815 56.329 -0.428 0.000 1.830 88 c CB -0.011 41.774 42.510 -1.209 0.000 2.326 88 c HN 0.971 nan 8.230 nan 0.000 0.507 89 A N 5.601 128.264 122.820 -0.262 0.000 2.393 89 A HA 0.839 5.158 4.320 -0.001 0.000 0.306 89 A C -1.368 176.268 177.584 0.085 0.000 1.050 89 A CA -0.514 51.356 52.037 -0.279 0.000 0.724 89 A CB 0.880 19.404 19.000 -0.793 0.000 1.248 89 A HN 0.948 nan 8.150 nan 0.000 0.424 90 L N 1.695 123.040 121.223 0.203 0.000 2.362 90 L HA 0.437 4.776 4.340 -0.001 0.000 0.271 90 L C -0.530 176.459 176.870 0.200 0.000 1.002 90 L CA -0.483 54.519 54.840 0.270 0.000 0.818 90 L CB 2.005 44.184 42.059 0.201 0.000 1.298 90 L HN 0.874 nan 8.230 nan 0.000 0.420 91 W N 4.176 125.267 121.300 -0.349 0.000 2.422 91 W HA 0.290 4.949 4.660 -0.002 0.000 0.349 91 W C -1.863 174.494 176.519 -0.270 0.000 1.062 91 W CA -0.325 56.557 57.345 -0.770 0.000 1.497 91 W CB 0.523 29.335 29.460 -1.079 0.000 1.407 91 W HN 0.446 nan 8.180 nan 0.000 0.393 92 Y N 4.138 124.088 120.300 -0.585 0.000 2.346 92 Y HA 0.125 4.674 4.550 -0.002 0.000 0.332 92 Y C 0.734 176.352 175.900 -0.471 0.000 0.985 92 Y CA -0.277 57.585 58.100 -0.396 0.000 1.112 92 Y CB 1.493 39.834 38.460 -0.199 0.000 1.170 92 Y HN 0.423 nan 8.280 nan 0.000 0.447 93 S N 4.188 119.648 115.700 -0.400 0.000 3.614 93 S HA -0.264 4.205 4.470 -0.001 0.000 0.360 93 S C 0.020 174.326 174.600 -0.490 0.000 1.023 93 S CA 1.004 59.011 58.200 -0.322 0.000 1.114 93 S CB -1.473 61.652 63.200 -0.125 0.000 0.907 93 S HN 0.914 nan 8.310 nan 0.000 0.470 94 N N -0.092 118.022 118.700 -0.976 0.000 2.740 94 N HA -0.204 4.536 4.740 -0.001 0.000 0.248 94 N C -0.451 174.301 175.510 -1.263 0.000 1.062 94 N CA 1.728 53.971 53.050 -1.345 0.000 0.704 94 N CB -1.149 37.086 38.487 -0.420 0.000 0.968 94 N HN 0.987 nan 8.380 nan 0.000 0.547 95 H N -2.064 116.168 119.070 -1.396 0.000 2.894 95 H HA 0.423 4.978 4.556 -0.001 0.000 0.367 95 H C -1.111 173.968 175.328 -0.414 0.000 1.144 95 H CA -0.538 55.145 56.048 -0.608 0.000 1.180 95 H CB 0.810 30.409 29.762 -0.272 0.000 1.758 95 H HN 0.153 nan 8.280 nan 0.000 0.541 96 W N 4.831 126.207 121.300 0.127 0.000 2.335 96 W HA 0.480 5.139 4.660 -0.002 0.000 0.306 96 W C -0.795 175.812 176.519 0.145 0.000 1.216 96 W CA -0.436 57.016 57.345 0.178 0.000 1.237 96 W CB 1.051 30.568 29.460 0.096 0.000 1.243 96 W HN 0.217 nan 8.180 nan 0.000 0.493 97 V N 5.390 125.478 119.914 0.290 0.000 2.487 97 V HA 0.410 4.529 4.120 -0.001 0.000 0.298 97 V C -0.441 175.692 176.094 0.064 0.000 1.028 97 V CA -1.179 61.246 62.300 0.208 0.000 0.860 97 V CB 0.971 32.861 31.823 0.113 0.000 0.991 97 V HN 0.229 nan 8.190 nan 0.000 0.427 98 F N 2.024 122.072 119.950 0.163 0.000 2.399 98 F HA 0.691 5.217 4.527 -0.002 0.000 0.334 98 F C 1.212 177.088 175.800 0.127 0.000 1.097 98 F CA -0.035 58.045 58.000 0.134 0.000 1.076 98 F CB 1.443 40.495 39.000 0.087 0.000 1.162 98 F HN 0.624 nan 8.300 nan 0.000 0.495 99 G N 0.622 109.610 108.800 0.313 0.000 2.651 99 G HA2 0.349 4.308 3.960 -0.001 0.000 0.260 99 G HA3 0.349 4.308 3.960 -0.001 0.000 0.260 99 G C 0.970 176.085 174.900 0.359 0.000 1.216 99 G CA -0.258 44.990 45.100 0.247 0.000 0.913 99 G HN 0.925 nan 8.290 nan 0.000 0.535 100 G N -1.383 107.565 108.800 0.248 0.000 2.920 100 G HA2 0.488 4.448 3.960 -0.001 0.000 0.208 100 G HA3 0.488 4.448 3.960 -0.001 0.000 0.208 100 G C 0.958 175.984 174.900 0.210 0.000 1.159 100 G CA 0.899 46.150 45.100 0.252 0.000 0.784 100 G HN 1.949 nan 8.290 nan 0.000 0.535 101 G N -1.540 107.296 108.800 0.061 0.000 2.719 101 G HA2 0.104 4.063 3.960 -0.001 0.000 0.686 101 G HA3 0.104 4.063 3.960 -0.001 0.000 0.686 101 G C -0.564 174.240 174.900 -0.160 0.000 1.201 101 G CA -0.373 44.460 45.100 -0.445 0.000 0.768 101 G HN 0.567 nan 8.290 nan 0.000 0.629 102 T N 1.831 116.318 114.554 -0.112 0.000 2.809 102 T HA 0.515 4.864 4.350 -0.001 0.000 0.284 102 T C 0.144 174.862 174.700 0.030 0.000 0.992 102 T CA -0.568 61.544 62.100 0.020 0.000 0.957 102 T CB 1.559 70.499 68.868 0.120 0.000 0.942 102 T HN 0.687 nan 8.240 nan 0.000 0.439 103 K N 3.600 124.005 120.400 0.007 0.000 2.292 103 K HA 0.368 4.687 4.320 -0.001 0.000 0.290 103 K C -0.845 175.786 176.600 0.053 0.000 1.083 103 K CA -0.890 55.408 56.287 0.019 0.000 0.918 103 K CB -0.255 32.234 32.500 -0.018 0.000 1.089 103 K HN 0.407 nan 8.250 nan 0.000 0.473 104 L N 4.373 125.681 121.223 0.141 0.000 2.264 104 L HA 0.431 4.770 4.340 -0.001 0.000 0.289 104 L C -0.768 176.160 176.870 0.098 0.000 1.044 104 L CA 0.374 55.288 54.840 0.123 0.000 0.807 104 L CB 1.220 43.402 42.059 0.204 0.000 1.192 104 L HN 0.608 nan 8.230 nan 0.000 0.425 105 T N 4.753 119.319 114.554 0.020 0.000 2.799 105 T HA 0.552 4.901 4.350 -0.001 0.000 0.286 105 T C -0.532 174.187 174.700 0.032 0.000 0.973 105 T CA -0.356 61.749 62.100 0.008 0.000 1.035 105 T CB 1.243 70.026 68.868 -0.143 0.000 0.932 105 T HN 0.356 nan 8.240 nan 0.000 0.469 106 V N 5.214 125.190 119.914 0.103 0.000 2.349 106 V HA 0.299 4.418 4.120 -0.001 0.000 0.284 106 V C 0.115 176.303 176.094 0.157 0.000 1.014 106 V CA -0.856 61.500 62.300 0.092 0.000 0.826 106 V CB 1.071 32.946 31.823 0.087 0.000 1.009 106 V HN 0.796 nan 8.190 nan 0.000 0.431 107 L N 4.175 125.478 121.223 0.133 0.000 2.562 107 L HA 0.182 4.521 4.340 -0.001 0.000 0.271 107 L C 1.554 178.571 176.870 0.244 0.000 1.167 107 L CA 0.599 55.587 54.840 0.247 0.000 0.917 107 L CB 0.427 42.579 42.059 0.154 0.000 1.187 107 L HN 0.803 nan 8.230 nan 0.000 0.482 108 G N 3.399 112.378 108.800 0.299 0.000 2.986 108 G HA2 0.146 4.105 3.960 -0.001 0.000 0.213 108 G HA3 0.146 4.105 3.960 -0.001 0.000 0.213 108 G C 0.240 175.157 174.900 0.030 0.000 1.156 108 G CA 0.095 45.256 45.100 0.101 0.000 0.763 108 G HN 0.693 nan 8.290 nan 0.000 0.547 109 Q N -1.075 118.776 119.800 0.085 0.000 2.687 109 Q HA 0.431 4.770 4.340 -0.001 0.000 0.295 109 Q C -3.303 172.802 176.000 0.175 0.000 0.920 109 Q CA -1.790 54.035 55.803 0.036 0.000 0.766 109 Q CB 0.755 29.421 28.738 -0.120 0.000 1.467 109 Q HN -0.126 nan 8.270 nan 0.000 0.415 110 P HA 0.054 nan 4.420 nan 0.000 0.267 110 P C -0.926 176.536 177.300 0.270 0.000 1.200 110 P CA -0.037 63.159 63.100 0.161 0.000 0.772 110 P CB 0.458 32.216 31.700 0.097 0.000 0.855 111 K N 0.795 121.340 120.400 0.242 0.000 2.440 111 K HA 0.301 4.620 4.320 -0.001 0.000 0.270 111 K C 0.256 177.012 176.600 0.261 0.000 0.980 111 K CA 0.412 56.864 56.287 0.275 0.000 0.953 111 K CB 0.179 32.776 32.500 0.161 0.000 0.925 111 K HN 0.311 nan 8.250 nan 0.000 0.497 112 S N 0.733 116.623 115.700 0.317 0.000 2.668 112 S HA 0.223 4.692 4.470 -0.001 0.000 0.277 112 S C -1.053 173.650 174.600 0.171 0.000 1.170 112 S CA -0.740 57.592 58.200 0.219 0.000 0.994 112 S CB 1.177 64.491 63.200 0.190 0.000 1.051 112 S HN 0.503 nan 8.310 nan 0.000 0.484 113 S N 5.301 121.077 115.700 0.128 0.000 2.580 113 S HA 0.443 4.912 4.470 -0.001 0.000 0.274 113 S C -2.427 172.171 174.600 -0.003 0.000 1.329 113 S CA -0.778 57.463 58.200 0.069 0.000 1.036 113 S CB 0.490 63.777 63.200 0.144 0.000 0.919 113 S HN 0.663 nan 8.310 nan 0.000 0.515 114 P HA 0.158 nan 4.420 nan 0.000 0.271 114 P C -0.996 176.313 177.300 0.015 0.000 1.216 114 P CA -0.302 62.794 63.100 -0.007 0.000 0.776 114 P CB 0.399 31.995 31.700 -0.173 0.000 0.881 115 S N 1.511 117.242 115.700 0.053 0.000 2.452 115 S HA 0.355 4.825 4.470 -0.001 0.000 0.284 115 S C 0.145 174.746 174.600 0.001 0.000 1.171 115 S CA -0.550 57.663 58.200 0.022 0.000 1.064 115 S CB 0.415 63.633 63.200 0.031 0.000 0.967 115 S HN 0.201 nan 8.310 nan 0.000 0.484 116 V N 3.698 123.585 119.914 -0.045 0.000 2.495 116 V HA 0.589 4.708 4.120 -0.001 0.000 0.298 116 V C -0.053 175.967 176.094 -0.124 0.000 1.031 116 V CA -0.586 61.661 62.300 -0.088 0.000 0.871 116 V CB 2.032 33.777 31.823 -0.130 0.000 0.988 116 V HN 0.880 nan 8.190 nan 0.000 0.432 117 T N 5.607 120.062 114.554 -0.166 0.000 2.881 117 T HA 0.598 4.947 4.350 -0.001 0.000 0.290 117 T C -0.972 173.489 174.700 -0.398 0.000 1.000 117 T CA -0.343 61.566 62.100 -0.319 0.000 0.978 117 T CB 1.630 70.265 68.868 -0.388 0.000 0.997 117 T HN 0.432 nan 8.240 nan 0.000 0.443 118 L N 3.823 124.796 121.223 -0.416 0.000 2.313 118 L HA 0.763 5.102 4.340 -0.001 0.000 0.283 118 L C -1.727 174.938 176.870 -0.342 0.000 1.013 118 L CA -0.547 54.132 54.840 -0.268 0.000 0.816 118 L CB 0.371 42.356 42.059 -0.123 0.000 1.236 118 L HN 0.520 nan 8.230 nan 0.000 0.419 119 F N 6.163 126.153 119.950 0.066 0.000 2.469 119 F HA 0.694 5.220 4.527 -0.001 0.000 0.332 119 F C -1.962 173.859 175.800 0.035 0.000 1.103 119 F CA -1.828 56.199 58.000 0.045 0.000 0.979 119 F CB 1.346 40.361 39.000 0.025 0.000 1.137 119 F HN 0.424 nan 8.300 nan 0.000 0.463 120 P HA 0.281 nan 4.420 nan 0.000 0.278 120 P C -2.763 174.451 177.300 -0.145 0.000 1.266 120 P CA -1.864 61.243 63.100 0.012 0.000 0.807 120 P CB 0.356 32.116 31.700 0.100 0.000 1.094 121 P HA 0.040 nan 4.420 nan 0.000 0.271 121 P C 0.194 177.319 177.300 -0.291 0.000 1.218 121 P CA 0.160 62.996 63.100 -0.440 0.000 0.780 121 P CB 0.103 31.333 31.700 -0.782 0.000 0.901 122 S N 0.529 116.117 115.700 -0.186 0.000 2.593 122 S HA 0.086 4.555 4.470 -0.001 0.000 0.269 122 S C 1.519 176.049 174.600 -0.117 0.000 1.334 122 S CA 0.115 58.245 58.200 -0.116 0.000 1.015 122 S CB 0.184 63.331 63.200 -0.089 0.000 0.912 122 S HN 0.519 nan 8.310 nan 0.000 0.541 123 S N 1.173 116.836 115.700 -0.061 0.000 2.399 123 S HA -0.175 4.294 4.470 -0.001 0.000 0.231 123 S C 1.342 175.916 174.600 -0.044 0.000 1.022 123 S CA 1.188 59.365 58.200 -0.038 0.000 0.983 123 S CB -0.789 62.409 63.200 -0.003 0.000 0.803 123 S HN 0.807 nan 8.310 nan 0.000 0.480 124 E N 1.588 121.759 120.200 -0.047 0.000 2.051 124 E HA -0.118 4.231 4.350 -0.001 0.000 0.192 124 E C 2.129 178.695 176.600 -0.056 0.000 0.991 124 E CA 1.444 57.818 56.400 -0.044 0.000 0.799 124 E CB -0.278 29.397 29.700 -0.042 0.000 0.748 124 E HN 0.786 nan 8.360 nan 0.000 0.449 125 E N 0.451 120.603 120.200 -0.081 0.000 2.072 125 E HA -0.164 4.185 4.350 -0.001 0.000 0.191 125 E C 1.966 178.508 176.600 -0.097 0.000 0.985 125 E CA 0.663 57.007 56.400 -0.094 0.000 0.801 125 E CB -0.046 29.580 29.700 -0.122 0.000 0.750 125 E HN 0.223 nan 8.360 nan 0.000 0.452 126 L N 0.816 121.969 121.223 -0.116 0.000 2.187 126 L HA -0.184 4.155 4.340 -0.001 0.000 0.213 126 L C 2.191 179.040 176.870 -0.034 0.000 1.100 126 L CA 1.227 56.011 54.840 -0.093 0.000 0.765 126 L CB -0.315 41.687 42.059 -0.096 0.000 0.904 126 L HN 0.171 nan 8.230 nan 0.000 0.437 127 E N -0.639 119.543 120.200 -0.029 0.000 2.333 127 E HA -0.176 4.173 4.350 -0.001 0.000 0.198 127 E C 1.826 178.417 176.600 -0.015 0.000 1.007 127 E CA 1.508 57.900 56.400 -0.013 0.000 0.845 127 E CB -0.046 29.646 29.700 -0.013 0.000 0.766 127 E HN 0.544 nan 8.360 nan 0.000 0.507 128 T N -2.479 112.059 114.554 -0.027 0.000 3.107 128 T HA 0.077 4.426 4.350 -0.001 0.000 0.249 128 T C 0.243 174.931 174.700 -0.019 0.000 1.096 128 T CA 0.287 62.372 62.100 -0.024 0.000 1.012 128 T CB -0.328 68.520 68.868 -0.034 0.000 0.977 128 T HN 0.213 nan 8.240 nan 0.000 0.527 129 N N 0.407 119.099 118.700 -0.014 0.000 2.829 129 N HA -0.127 4.612 4.740 -0.001 0.000 0.250 129 N C -0.900 174.606 175.510 -0.006 0.000 1.090 129 N CA 0.599 53.650 53.050 0.001 0.000 0.781 129 N CB -0.631 37.861 38.487 0.010 0.000 1.124 129 N HN 0.434 nan 8.380 nan 0.000 0.559 130 K N 0.302 120.680 120.400 -0.036 0.000 2.395 130 K HA 0.854 5.173 4.320 -0.001 0.000 0.247 130 K C -0.820 175.710 176.600 -0.115 0.000 0.973 130 K CA -0.604 55.651 56.287 -0.055 0.000 0.828 130 K CB 2.451 34.915 32.500 -0.059 0.000 1.272 130 K HN 0.067 nan 8.250 nan 0.000 0.439 131 A N 1.269 124.008 122.820 -0.136 0.000 2.446 131 A HA 0.504 4.823 4.320 -0.001 0.000 0.282 131 A C -0.964 176.492 177.584 -0.214 0.000 1.102 131 A CA -0.588 51.284 52.037 -0.275 0.000 0.737 131 A CB 0.950 19.740 19.000 -0.349 0.000 1.212 131 A HN 0.496 nan 8.150 nan 0.000 0.434 132 T N 3.132 117.563 114.554 -0.205 0.000 2.779 132 T HA 0.571 4.920 4.350 -0.001 0.000 0.280 132 T C -0.340 174.296 174.700 -0.107 0.000 0.987 132 T CA -0.196 61.836 62.100 -0.113 0.000 0.966 132 T CB 0.765 69.615 68.868 -0.030 0.000 0.933 132 T HN 0.406 nan 8.240 nan 0.000 0.442 133 L N 3.199 124.377 121.223 -0.075 0.000 2.325 133 L HA 0.651 4.990 4.340 -0.001 0.000 0.279 133 L C -0.324 176.665 176.870 0.198 0.000 1.054 133 L CA -0.559 54.314 54.840 0.054 0.000 0.804 133 L CB 1.504 43.644 42.059 0.135 0.000 1.200 133 L HN 0.374 nan 8.230 nan 0.000 0.436 134 V N 1.444 121.536 119.914 0.296 0.000 2.531 134 V HA 0.329 4.448 4.120 -0.001 0.000 0.301 134 V C -0.850 175.420 176.094 0.292 0.000 1.034 134 V CA -0.638 61.800 62.300 0.230 0.000 0.865 134 V CB 1.802 33.742 31.823 0.196 0.000 0.995 134 V HN 0.864 nan 8.190 nan 0.000 0.424 135 c N 5.830 124.547 118.600 0.194 0.000 2.294 135 c HA 0.694 5.263 4.570 -0.001 0.000 0.319 135 c C 0.775 174.858 174.090 -0.011 0.000 1.164 135 c CA -0.329 56.017 56.329 0.028 0.000 1.497 135 c CB -0.200 42.188 42.510 -0.204 0.000 2.061 135 c HN 1.022 nan 8.230 nan 0.000 0.438 136 T N 3.908 118.479 114.554 0.029 0.000 2.882 136 T HA 0.708 5.057 4.350 -0.001 0.000 0.287 136 T C -0.529 174.192 174.700 0.035 0.000 0.992 136 T CA -0.427 61.710 62.100 0.062 0.000 1.076 136 T CB 0.827 69.789 68.868 0.156 0.000 0.961 136 T HN 0.596 nan 8.240 nan 0.000 0.490 137 I N 3.007 123.633 120.570 0.092 0.000 2.497 137 I HA 0.406 4.576 4.170 -0.001 0.000 0.284 137 I C 0.176 176.467 176.117 0.290 0.000 1.060 137 I CA -0.737 60.643 61.300 0.135 0.000 1.071 137 I CB 2.075 40.122 38.000 0.078 0.000 1.216 137 I HN 0.983 nan 8.210 nan 0.000 0.442 138 T N -0.331 114.363 114.554 0.232 0.000 2.887 138 T HA 0.430 4.779 4.350 -0.001 0.000 0.292 138 T C -0.160 174.638 174.700 0.163 0.000 1.087 138 T CA -0.608 61.592 62.100 0.167 0.000 1.009 138 T CB 2.045 70.957 68.868 0.074 0.000 1.203 138 T HN 0.618 nan 8.240 nan 0.000 0.518 139 D N 0.223 120.632 120.400 0.016 0.000 2.772 139 D HA -0.136 4.503 4.640 -0.001 0.000 0.233 139 D C -0.402 175.948 176.300 0.084 0.000 1.143 139 D CA 0.905 54.912 54.000 0.011 0.000 0.700 139 D CB -1.609 39.210 40.800 0.031 0.000 1.076 139 D HN 0.645 nan 8.370 nan 0.000 0.430 140 F N -0.812 119.158 119.950 0.034 0.000 2.458 140 F HA 0.716 5.242 4.527 -0.002 0.000 0.330 140 F C -0.578 175.360 175.800 0.230 0.000 1.082 140 F CA -1.287 56.676 58.000 -0.061 0.000 0.995 140 F CB 1.339 40.122 39.000 -0.362 0.000 1.170 140 F HN -0.107 nan 8.300 nan 0.000 0.478 141 Y N 2.850 123.318 120.300 0.280 0.000 2.376 141 Y HA 0.465 5.014 4.550 -0.002 0.000 0.321 141 Y C -3.043 173.120 175.900 0.439 0.000 1.189 141 Y CA -2.871 55.431 58.100 0.336 0.000 1.069 141 Y CB 2.188 40.779 38.460 0.218 0.000 1.292 141 Y HN 0.438 nan 8.280 nan 0.000 0.430 142 P HA 0.157 nan 4.420 nan 0.000 0.270 142 P C 0.071 177.422 177.300 0.084 0.000 1.227 142 P CA 0.358 63.235 63.100 -0.372 0.000 0.788 142 P CB 0.735 32.237 31.700 -0.330 0.000 0.926 143 G N 0.522 109.122 108.800 -0.335 0.000 3.541 143 G HA2 0.356 4.315 3.960 -0.001 0.000 0.253 143 G HA3 0.356 4.315 3.960 -0.001 0.000 0.253 143 G C -0.699 174.175 174.900 -0.043 0.000 1.017 143 G CA 0.009 44.788 45.100 -0.535 0.000 1.832 143 G HN 0.316 nan 8.290 nan 0.000 0.649 144 V N 0.756 120.778 119.914 0.180 0.000 2.524 144 V HA 0.578 4.697 4.120 -0.001 0.000 0.297 144 V C -0.211 175.914 176.094 0.051 0.000 1.035 144 V CA -0.759 61.583 62.300 0.071 0.000 0.867 144 V CB 1.709 33.513 31.823 -0.032 0.000 1.004 144 V HN 0.399 nan 8.190 nan 0.000 0.426 145 V N 1.567 121.451 119.914 -0.051 0.000 3.078 145 V HA 0.980 5.099 4.120 -0.001 0.000 0.311 145 V C -0.261 175.771 176.094 -0.103 0.000 1.138 145 V CA -0.649 61.549 62.300 -0.170 0.000 1.007 145 V CB 2.284 33.817 31.823 -0.484 0.000 1.045 145 V HN 0.875 nan 8.190 nan 0.000 0.432 146 T N -0.479 114.010 114.554 -0.107 0.000 2.841 146 T HA 0.830 5.180 4.350 -0.001 0.000 0.283 146 T C -0.758 173.884 174.700 -0.097 0.000 1.000 146 T CA -0.709 61.349 62.100 -0.070 0.000 0.977 146 T CB 1.524 70.362 68.868 -0.051 0.000 0.979 146 T HN 1.000 nan 8.240 nan 0.000 0.446 147 V N 2.944 122.822 119.914 -0.061 0.000 2.487 147 V HA 0.550 4.669 4.120 -0.001 0.000 0.298 147 V C -0.892 175.180 176.094 -0.037 0.000 1.028 147 V CA -0.765 61.478 62.300 -0.094 0.000 0.860 147 V CB 1.741 33.524 31.823 -0.067 0.000 0.991 147 V HN 0.984 nan 8.190 nan 0.000 0.427 148 D N 2.581 122.916 120.400 -0.108 0.000 2.575 148 D HA 0.465 5.104 4.640 -0.001 0.000 0.236 148 D C -1.293 174.954 176.300 -0.089 0.000 1.075 148 D CA -0.212 53.783 54.000 -0.009 0.000 0.860 148 D CB 2.660 43.449 40.800 -0.018 0.000 1.475 148 D HN 0.426 nan 8.370 nan 0.000 0.474 149 W N 0.991 122.292 121.300 0.001 0.000 2.689 149 W HA 0.419 5.078 4.660 -0.001 0.000 0.340 149 W C 0.254 176.771 176.519 -0.003 0.000 1.060 149 W CA -0.624 56.728 57.345 0.013 0.000 1.218 149 W CB 1.751 31.234 29.460 0.039 0.000 1.410 149 W HN -0.123 nan 8.180 nan 0.000 0.528 150 K N 1.619 122.157 120.400 0.231 0.000 2.422 150 K HA 0.700 5.019 4.320 -0.001 0.000 0.251 150 K C -1.558 175.081 176.600 0.064 0.000 0.933 150 K CA -1.121 55.227 56.287 0.103 0.000 0.798 150 K CB 2.730 35.248 32.500 0.029 0.000 1.238 150 K HN 0.150 nan 8.250 nan 0.000 0.428 151 V N 2.759 122.633 119.914 -0.065 0.000 2.407 151 V HA 0.109 4.228 4.120 -0.001 0.000 0.291 151 V C -0.281 175.661 176.094 -0.253 0.000 1.018 151 V CA -0.609 61.528 62.300 -0.272 0.000 0.842 151 V CB 1.341 32.914 31.823 -0.417 0.000 0.996 151 V HN 0.882 nan 8.190 nan 0.000 0.426 152 D N 4.355 124.614 120.400 -0.235 0.000 2.792 152 D HA -0.231 4.408 4.640 -0.001 0.000 0.231 152 D C 1.344 177.607 176.300 -0.062 0.000 1.160 152 D CA 1.842 55.775 54.000 -0.111 0.000 0.697 152 D CB -0.942 39.842 40.800 -0.027 0.000 1.070 152 D HN 1.398 nan 8.370 nan 0.000 0.426 153 G N -1.792 106.973 108.800 -0.060 0.000 2.234 153 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.235 153 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.235 153 G C 0.482 175.366 174.900 -0.027 0.000 0.997 153 G CA 0.375 45.455 45.100 -0.033 0.000 0.623 153 G HN 0.462 nan 8.290 nan 0.000 0.514 154 T N 4.055 118.585 114.554 -0.041 0.000 2.794 154 T HA 0.514 4.863 4.350 -0.001 0.000 0.296 154 T C -2.300 172.392 174.700 -0.013 0.000 0.949 154 T CA -0.606 61.477 62.100 -0.030 0.000 1.101 154 T CB 1.811 70.652 68.868 -0.045 0.000 0.905 154 T HN 0.107 nan 8.240 nan 0.000 0.516 155 P HA 0.160 nan 4.420 nan 0.000 0.267 155 P C -0.556 176.766 177.300 0.037 0.000 1.205 155 P CA -0.371 62.749 63.100 0.033 0.000 0.765 155 P CB 0.399 32.116 31.700 0.028 0.000 0.828 156 V N 3.755 123.714 119.914 0.075 0.000 2.488 156 V HA 0.123 4.242 4.120 -0.001 0.000 0.277 156 V C 1.462 177.590 176.094 0.057 0.000 1.046 156 V CA 0.594 62.928 62.300 0.057 0.000 0.986 156 V CB 0.629 32.501 31.823 0.081 0.000 0.989 156 V HN 0.732 nan 8.190 nan 0.000 0.475 157 T N 0.877 115.448 114.554 0.029 0.000 3.010 157 T HA 0.285 4.634 4.350 -0.001 0.000 0.257 157 T C 0.380 175.091 174.700 0.019 0.000 1.020 157 T CA -0.198 61.919 62.100 0.029 0.000 0.938 157 T CB 0.439 69.321 68.868 0.023 0.000 1.049 157 T HN 0.508 nan 8.240 nan 0.000 0.522 158 Q N 0.151 119.953 119.800 0.003 0.000 2.389 158 Q HA 0.570 4.910 4.340 -0.001 0.000 0.277 158 Q C 0.439 176.420 176.000 -0.032 0.000 1.082 158 Q CA -0.066 55.733 55.803 -0.006 0.000 0.810 158 Q CB 1.818 30.555 28.738 -0.003 0.000 1.374 158 Q HN 0.448 nan 8.270 nan 0.000 0.422 159 G N 1.106 109.884 108.800 -0.036 0.000 2.132 159 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.228 159 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.228 159 G C -0.266 174.568 174.900 -0.111 0.000 1.000 159 G CA 0.516 45.579 45.100 -0.062 0.000 0.693 159 G HN 0.372 nan 8.290 nan 0.000 0.515 160 M N -0.270 119.278 119.600 -0.086 0.000 2.664 160 M HA 0.889 5.368 4.480 -0.001 0.000 0.314 160 M C -0.331 175.984 176.300 0.025 0.000 1.200 160 M CA -0.669 54.570 55.300 -0.103 0.000 0.916 160 M CB 1.999 34.534 32.600 -0.107 0.000 1.717 160 M HN -0.015 nan 8.290 nan 0.000 0.470 161 E N 0.708 120.973 120.200 0.109 0.000 2.321 161 E HA 0.514 4.863 4.350 -0.001 0.000 0.281 161 E C -1.511 175.245 176.600 0.261 0.000 0.910 161 E CA -0.525 55.974 56.400 0.165 0.000 0.770 161 E CB 2.699 32.487 29.700 0.146 0.000 1.225 161 E HN 0.745 nan 8.360 nan 0.000 0.417 162 T N 1.366 116.049 114.554 0.215 0.000 2.861 162 T HA 0.364 4.713 4.350 -0.001 0.000 0.287 162 T C 0.015 174.828 174.700 0.187 0.000 1.003 162 T CA -0.733 61.495 62.100 0.212 0.000 0.977 162 T CB 1.499 70.474 68.868 0.179 0.000 0.996 162 T HN 0.522 nan 8.240 nan 0.000 0.448 163 T N 1.845 116.517 114.554 0.195 0.000 2.899 163 T HA 0.305 4.655 4.350 -0.001 0.000 0.295 163 T C 0.160 174.962 174.700 0.169 0.000 1.033 163 T CA -0.988 61.220 62.100 0.180 0.000 1.084 163 T CB 0.504 69.485 68.868 0.188 0.000 0.979 163 T HN 0.311 nan 8.240 nan 0.000 0.532 164 Q N 2.017 121.912 119.800 0.158 0.000 2.364 164 Q HA 0.240 4.580 4.340 -0.001 0.000 0.267 164 Q C -2.187 173.934 176.000 0.201 0.000 0.999 164 Q CA -1.683 54.218 55.803 0.163 0.000 0.886 164 Q CB 0.036 28.863 28.738 0.148 0.000 1.243 164 Q HN 0.552 nan 8.270 nan 0.000 0.415 165 P HA -0.048 nan 4.420 nan 0.000 0.264 165 P C -0.769 176.710 177.300 0.298 0.000 1.183 165 P CA 0.432 63.725 63.100 0.323 0.000 0.763 165 P CB 0.572 32.481 31.700 0.349 0.000 0.807 166 S N 1.590 117.437 115.700 0.246 0.000 2.599 166 S HA 0.484 4.953 4.470 -0.001 0.000 0.294 166 S C -0.649 173.932 174.600 -0.032 0.000 1.094 166 S CA -1.107 57.182 58.200 0.148 0.000 0.931 166 S CB 1.727 64.974 63.200 0.079 0.000 1.093 166 S HN 0.232 nan 8.310 nan 0.000 0.488 167 K N 1.279 121.552 120.400 -0.211 0.000 2.276 167 K HA 0.202 4.521 4.320 -0.001 0.000 0.283 167 K C 0.009 176.421 176.600 -0.313 0.000 1.044 167 K CA -0.139 55.830 56.287 -0.531 0.000 0.944 167 K CB 0.559 32.750 32.500 -0.514 0.000 1.012 167 K HN 0.678 nan 8.250 nan 0.000 0.472 168 Q N 0.403 120.001 119.800 -0.337 0.000 2.318 168 Q HA 0.032 4.371 4.340 -0.001 0.000 0.222 168 Q C 1.323 177.209 176.000 -0.190 0.000 1.003 168 Q CA -0.190 55.487 55.803 -0.210 0.000 0.936 168 Q CB 0.929 29.556 28.738 -0.186 0.000 1.204 168 Q HN 0.783 nan 8.270 nan 0.000 0.524 169 S N 0.283 115.904 115.700 -0.130 0.000 2.442 169 S HA -0.150 4.319 4.470 -0.001 0.000 0.236 169 S C 1.003 175.531 174.600 -0.120 0.000 1.007 169 S CA 1.340 59.474 58.200 -0.111 0.000 0.965 169 S CB -0.293 62.861 63.200 -0.077 0.000 0.773 169 S HN 0.749 nan 8.310 nan 0.000 0.504 170 N N 1.602 120.222 118.700 -0.133 0.000 2.314 170 N HA 0.076 4.815 4.740 -0.001 0.000 0.200 170 N C -0.017 175.376 175.510 -0.195 0.000 1.135 170 N CA 0.122 53.091 53.050 -0.136 0.000 0.835 170 N CB -0.916 37.507 38.487 -0.107 0.000 0.989 170 N HN 0.348 nan 8.380 nan 0.000 0.478 171 N N -0.875 117.677 118.700 -0.247 0.000 2.900 171 N HA -0.183 4.556 4.740 -0.001 0.000 0.240 171 N C -0.577 174.672 175.510 -0.435 0.000 0.953 171 N CA 0.973 53.821 53.050 -0.336 0.000 0.950 171 N CB -1.002 37.320 38.487 -0.275 0.000 1.102 171 N HN 0.571 nan 8.380 nan 0.000 0.593 172 K N -0.338 119.859 120.400 -0.337 0.000 2.318 172 K HA 0.420 4.740 4.320 -0.001 0.000 0.243 172 K C -0.066 176.297 176.600 -0.395 0.000 1.047 172 K CA -0.011 56.144 56.287 -0.220 0.000 0.937 172 K CB 0.383 32.814 32.500 -0.115 0.000 1.225 172 K HN 0.012 nan 8.250 nan 0.000 0.506 173 Y N -0.094 119.941 120.300 -0.441 0.000 2.562 173 Y HA 0.431 4.980 4.550 -0.002 0.000 0.343 173 Y C 0.082 175.403 175.900 -0.964 0.000 1.025 173 Y CA -1.113 56.595 58.100 -0.654 0.000 1.082 173 Y CB 1.920 39.925 38.460 -0.757 0.000 1.264 173 Y HN 0.443 nan 8.280 nan 0.000 0.478 174 M N 1.285 120.669 119.600 -0.360 0.000 2.593 174 M HA 1.020 5.499 4.480 -0.001 0.000 0.290 174 M C -1.802 174.631 176.300 0.221 0.000 1.244 174 M CA -0.817 54.455 55.300 -0.047 0.000 0.857 174 M CB 2.882 35.484 32.600 0.004 0.000 1.738 174 M HN 0.654 nan 8.290 nan 0.000 0.461 175 A N 0.933 123.965 122.820 0.353 0.000 2.610 175 A HA 0.894 5.213 4.320 -0.001 0.000 0.291 175 A C -1.207 176.481 177.584 0.172 0.000 1.086 175 A CA -0.252 51.951 52.037 0.277 0.000 0.677 175 A CB 1.659 20.862 19.000 0.338 0.000 1.278 175 A HN 1.227 nan 8.150 nan 0.000 0.414 176 S N -0.280 115.490 115.700 0.116 0.000 2.570 176 S HA 0.879 5.348 4.470 -0.001 0.000 0.286 176 S C -0.548 174.038 174.600 -0.023 0.000 1.099 176 S CA -0.323 57.878 58.200 0.002 0.000 0.913 176 S CB 1.754 64.916 63.200 -0.064 0.000 1.085 176 S HN 1.725 nan 8.310 nan 0.000 0.480 177 S N 0.461 116.108 115.700 -0.088 0.000 2.548 177 S HA 0.758 5.227 4.470 -0.001 0.000 0.286 177 S C -2.062 172.533 174.600 -0.008 0.000 1.098 177 S CA -0.560 57.709 58.200 0.115 0.000 0.930 177 S CB 0.711 64.135 63.200 0.374 0.000 1.070 177 S HN 0.637 nan 8.310 nan 0.000 0.480 178 Y N 2.221 122.663 120.300 0.236 0.000 2.409 178 Y HA 0.656 5.205 4.550 -0.001 0.000 0.343 178 Y C -0.482 175.192 175.900 -0.377 0.000 0.973 178 Y CA -0.910 57.197 58.100 0.011 0.000 1.064 178 Y CB 1.688 40.140 38.460 -0.013 0.000 1.207 178 Y HN 0.527 nan 8.280 nan 0.000 0.452 179 L N 3.973 124.860 121.223 -0.560 0.000 2.319 179 L HA 0.618 4.957 4.340 -0.001 0.000 0.281 179 L C -0.233 176.461 176.870 -0.293 0.000 1.005 179 L CA -0.364 54.038 54.840 -0.729 0.000 0.828 179 L CB 1.190 42.479 42.059 -1.283 0.000 1.227 179 L HN 0.706 nan 8.230 nan 0.000 0.415 180 T N 4.079 118.523 114.554 -0.183 0.000 2.758 180 T HA 0.746 5.095 4.350 -0.001 0.000 0.285 180 T C -0.267 174.395 174.700 -0.064 0.000 0.981 180 T CA -0.577 61.462 62.100 -0.102 0.000 0.965 180 T CB 0.511 69.330 68.868 -0.082 0.000 0.927 180 T HN 0.495 nan 8.240 nan 0.000 0.448 181 L N 2.441 123.646 121.223 -0.031 0.000 2.283 181 L HA 0.707 5.046 4.340 -0.001 0.000 0.259 181 L C 0.847 177.739 176.870 0.037 0.000 1.027 181 L CA -1.420 53.443 54.840 0.039 0.000 0.828 181 L CB 2.304 44.445 42.059 0.137 0.000 1.380 181 L HN 0.830 nan 8.230 nan 0.000 0.425 182 T N -2.275 112.324 114.554 0.074 0.000 2.849 182 T HA 0.410 4.759 4.350 -0.001 0.000 0.284 182 T C 1.063 175.837 174.700 0.123 0.000 1.004 182 T CA -0.039 62.103 62.100 0.070 0.000 1.021 182 T CB 1.600 70.510 68.868 0.070 0.000 1.013 182 T HN 0.671 nan 8.240 nan 0.000 0.527 183 A N 1.075 123.955 122.820 0.099 0.000 1.933 183 A HA -0.072 4.247 4.320 -0.001 0.000 0.218 183 A C 2.471 180.185 177.584 0.218 0.000 1.175 183 A CA 1.699 53.835 52.037 0.164 0.000 0.628 183 A CB -0.887 18.175 19.000 0.103 0.000 0.814 183 A HN 0.972 nan 8.150 nan 0.000 0.444 184 R N -0.305 120.282 120.500 0.144 0.000 2.083 184 R HA -0.156 4.183 4.340 -0.001 0.000 0.237 184 R C 2.292 178.681 176.300 0.149 0.000 1.137 184 R CA 1.644 57.815 56.100 0.119 0.000 0.951 184 R CB -0.441 29.907 30.300 0.080 0.000 0.851 184 R HN 0.439 nan 8.270 nan 0.000 0.434 185 A N 1.140 124.076 122.820 0.195 0.000 1.902 185 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 185 A C 2.066 179.888 177.584 0.396 0.000 1.181 185 A CA 1.247 53.448 52.037 0.273 0.000 0.623 185 A CB -1.332 17.825 19.000 0.261 0.000 0.818 185 A HN 0.777 nan 8.150 nan 0.000 0.443 186 W N 1.042 122.455 121.300 0.188 0.000 2.318 186 W HA -0.190 4.470 4.660 -0.001 0.000 0.313 186 W C 1.525 178.166 176.519 0.203 0.000 1.221 186 W CA 2.041 59.511 57.345 0.209 0.000 1.266 186 W CB -0.108 29.390 29.460 0.065 0.000 1.150 186 W HN 0.388 nan 8.180 nan 0.000 0.496 187 E N 0.365 120.620 120.200 0.092 0.000 2.268 187 E HA -0.153 4.196 4.350 -0.001 0.000 0.195 187 E C 2.009 178.545 176.600 -0.107 0.000 0.995 187 E CA 1.060 57.421 56.400 -0.066 0.000 0.836 187 E CB -0.400 29.318 29.700 0.030 0.000 0.763 187 E HN 0.486 nan 8.360 nan 0.000 0.491 188 R N -0.229 120.216 120.500 -0.093 0.000 2.299 188 R HA 0.054 4.393 4.340 -0.001 0.000 0.197 188 R C 0.522 176.495 176.300 -0.545 0.000 0.971 188 R CA 0.412 56.343 56.100 -0.283 0.000 1.030 188 R CB 0.275 30.391 30.300 -0.306 0.000 0.932 188 R HN 0.150 nan 8.270 nan 0.000 0.477 189 H N -2.016 117.012 119.070 -0.071 0.000 2.797 189 H HA 0.183 4.738 4.556 -0.001 0.000 0.372 189 H C 0.136 175.344 175.328 -0.200 0.000 1.168 189 H CA -0.486 55.470 56.048 -0.154 0.000 1.163 189 H CB 2.362 31.995 29.762 -0.215 0.000 1.778 189 H HN -0.177 nan 8.280 nan 0.000 0.551 190 S N 0.908 116.535 115.700 -0.122 0.000 2.641 190 S HA 0.051 4.520 4.470 -0.001 0.000 0.239 190 S C 0.433 175.004 174.600 -0.048 0.000 1.081 190 S CA 0.201 58.348 58.200 -0.089 0.000 0.904 190 S CB 0.422 63.578 63.200 -0.072 0.000 0.803 190 S HN 0.492 nan 8.310 nan 0.000 0.510 191 S N 0.355 115.938 115.700 -0.195 0.000 2.519 191 S HA 0.706 5.175 4.470 -0.001 0.000 0.309 191 S C -1.907 172.550 174.600 -0.238 0.000 1.100 191 S CA -0.506 57.648 58.200 -0.077 0.000 1.059 191 S CB 0.651 63.825 63.200 -0.043 0.000 1.008 191 S HN 0.396 nan 8.310 nan 0.000 0.478 192 Y N 2.283 122.647 120.300 0.107 0.000 2.391 192 Y HA 0.573 5.122 4.550 -0.001 0.000 0.341 192 Y C 0.275 176.264 175.900 0.148 0.000 0.965 192 Y CA -0.654 57.558 58.100 0.187 0.000 1.067 192 Y CB 2.248 40.892 38.460 0.307 0.000 1.199 192 Y HN 0.703 nan 8.280 nan 0.000 0.450 193 S N 1.700 117.548 115.700 0.246 0.000 2.575 193 S HA 0.672 5.141 4.470 -0.001 0.000 0.278 193 S C -0.776 173.757 174.600 -0.113 0.000 1.139 193 S CA -0.861 57.371 58.200 0.052 0.000 0.954 193 S CB 0.528 63.729 63.200 0.001 0.000 1.054 193 S HN 0.903 nan 8.310 nan 0.000 0.483 194 c N 2.582 120.927 118.600 -0.424 0.000 2.355 194 c HA 0.823 5.393 4.570 -0.001 0.000 0.332 194 c C -0.493 173.312 174.090 -0.476 0.000 1.255 194 c CA -0.451 55.367 56.329 -0.851 0.000 1.792 194 c CB -0.014 41.657 42.510 -1.399 0.000 2.300 194 c HN 0.942 nan 8.230 nan 0.000 0.515 195 Q N 2.533 122.083 119.800 -0.417 0.000 2.310 195 Q HA 0.628 4.967 4.340 -0.001 0.000 0.270 195 Q C -1.217 174.623 176.000 -0.266 0.000 1.025 195 Q CA -0.461 55.179 55.803 -0.272 0.000 0.772 195 Q CB 2.517 31.142 28.738 -0.189 0.000 1.253 195 Q HN 0.739 nan 8.270 nan 0.000 0.450 196 V N 2.400 122.161 119.914 -0.255 0.000 2.384 196 V HA 0.413 4.532 4.120 -0.001 0.000 0.287 196 V C -0.192 175.769 176.094 -0.223 0.000 1.020 196 V CA -0.500 61.653 62.300 -0.245 0.000 0.850 196 V CB 1.751 33.412 31.823 -0.270 0.000 0.987 196 V HN 0.744 nan 8.190 nan 0.000 0.436 197 T N 4.775 119.222 114.554 -0.179 0.000 2.795 197 T HA 0.478 4.827 4.350 -0.001 0.000 0.282 197 T C -0.646 174.008 174.700 -0.077 0.000 0.980 197 T CA -0.256 61.760 62.100 -0.139 0.000 1.012 197 T CB 0.460 69.261 68.868 -0.112 0.000 0.936 197 T HN 0.759 nan 8.240 nan 0.000 0.457 198 H N 2.580 121.557 119.070 -0.155 0.000 2.966 198 H HA 0.139 4.694 4.556 -0.002 0.000 0.347 198 H C -0.493 174.815 175.328 -0.033 0.000 1.048 198 H CA -0.439 55.539 56.048 -0.115 0.000 1.295 198 H CB 1.049 30.735 29.762 -0.126 0.000 1.744 198 H HN 0.634 nan 8.280 nan 0.000 0.513 199 E N 3.364 123.303 120.200 -0.436 0.000 2.328 199 E HA -0.221 4.128 4.350 -0.001 0.000 0.233 199 E C 0.964 177.506 176.600 -0.097 0.000 1.219 199 E CA 1.289 57.512 56.400 -0.296 0.000 0.717 199 E CB -1.763 27.726 29.700 -0.351 0.000 1.210 199 E HN 1.104 nan 8.360 nan 0.000 0.381 200 G N 0.013 108.774 108.800 -0.066 0.000 2.179 200 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.260 200 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.260 200 G C 0.013 174.944 174.900 0.053 0.000 0.977 200 G CA 0.712 45.803 45.100 -0.016 0.000 0.641 200 G HN 0.741 nan 8.290 nan 0.000 0.533 201 H N 0.165 119.214 119.070 -0.035 0.000 2.572 201 H HA 0.654 5.210 4.556 -0.001 0.000 0.359 201 H C -0.904 174.413 175.328 -0.018 0.000 1.134 201 H CA 0.135 56.172 56.048 -0.017 0.000 1.187 201 H CB 1.955 31.718 29.762 0.001 0.000 1.597 201 H HN 0.059 nan 8.280 nan 0.000 0.524 202 T N 4.604 118.782 114.554 -0.626 0.000 2.771 202 T HA 0.267 4.616 4.350 -0.001 0.000 0.281 202 T C -0.284 173.985 174.700 -0.718 0.000 0.982 202 T CA -0.615 61.175 62.100 -0.518 0.000 0.978 202 T CB 1.260 69.979 68.868 -0.248 0.000 0.930 202 T HN 0.301 nan 8.240 nan 0.000 0.447 203 V N 3.691 123.324 119.914 -0.469 0.000 2.370 203 V HA 0.435 4.554 4.120 -0.001 0.000 0.283 203 V C 0.185 176.154 176.094 -0.208 0.000 1.023 203 V CA -0.687 61.446 62.300 -0.278 0.000 0.857 203 V CB 1.323 33.041 31.823 -0.175 0.000 0.985 203 V HN 0.877 nan 8.190 nan 0.000 0.443 204 E N 4.985 125.093 120.200 -0.153 0.000 2.199 204 E HA 0.539 4.888 4.350 -0.001 0.000 0.269 204 E C -1.134 175.393 176.600 -0.120 0.000 0.899 204 E CA -0.879 55.433 56.400 -0.146 0.000 0.772 204 E CB 1.347 30.978 29.700 -0.115 0.000 1.155 204 E HN 0.450 nan 8.360 nan 0.000 0.408 205 K N 1.836 122.150 120.400 -0.144 0.000 2.316 205 K HA 0.459 4.778 4.320 -0.001 0.000 0.251 205 K C -1.055 175.493 176.600 -0.086 0.000 0.934 205 K CA -0.775 55.444 56.287 -0.113 0.000 0.802 205 K CB 1.949 34.365 32.500 -0.140 0.000 1.171 205 K HN 0.673 nan 8.250 nan 0.000 0.426 206 S N 1.219 116.899 115.700 -0.033 0.000 2.564 206 S HA 0.777 5.246 4.470 -0.001 0.000 0.274 206 S C -0.930 173.709 174.600 0.065 0.000 1.124 206 S CA -0.915 57.302 58.200 0.028 0.000 0.869 206 S CB 1.251 64.466 63.200 0.025 0.000 1.105 206 S HN 0.450 nan 8.310 nan 0.000 0.472 207 L N -0.911 120.400 121.223 0.145 0.000 2.359 207 L HA 0.967 5.306 4.340 -0.001 0.000 0.256 207 L C -0.652 176.351 176.870 0.222 0.000 1.026 207 L CA -0.721 54.216 54.840 0.162 0.000 0.828 207 L CB 1.617 43.781 42.059 0.175 0.000 1.406 207 L HN 0.608 nan 8.230 nan 0.000 0.413 208 S N -0.186 115.616 115.700 0.169 0.000 2.501 208 S HA 0.504 4.973 4.470 -0.001 0.000 0.301 208 S C 0.691 175.365 174.600 0.124 0.000 1.096 208 S CA -0.629 57.659 58.200 0.146 0.000 1.063 208 S CB 1.854 65.096 63.200 0.071 0.000 1.042 208 S HN 0.837 nan 8.310 nan 0.000 0.494 209 R N 1.588 122.091 120.500 0.005 0.000 2.081 209 R HA -0.038 4.301 4.340 -0.001 0.000 0.235 209 R C 0.899 177.196 176.300 -0.006 0.000 1.131 209 R CA 1.419 57.404 56.100 -0.193 0.000 0.960 209 R CB -0.335 29.524 30.300 -0.734 0.000 0.856 209 R HN 0.741 nan 8.270 nan 0.000 0.436 210 A N 0.000 122.810 122.820 -0.016 0.000 2.254 210 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 210 A CA 0.000 52.043 52.037 0.011 0.000 0.836 210 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 210 A HN 0.000 nan 8.150 nan 0.000 0.486