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 3bsw_1_A DATA FIRST_RESID 3 DATA SEQUENCE RTEKIYIYGX XGHGLVCEDV AKNMGYKECI FLDDFKGMKF ESTLPKYDFF DATA SEQUENCE IAIGNNEIRK KIYQKISENG FKIVNLIHKS ALISPSAIVE ENAGILIMPY DATA SEQUENCE VVINAKAKIE KGVILNTSSV IEHECVIGEF SHVSVGAKCA GNVKIGKNCF DATA SEQUENCE LGINSCVLPN LSLADDSILG GGATLVKNQD EKGVFVGVPA KRM 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 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.295 176.300 -0.008 0.000 0.893 3 R CA 0.000 56.107 56.100 0.011 0.000 0.921 3 R CB 0.000 30.215 30.300 -0.142 0.000 0.687 4 T N -1.446 113.185 114.554 0.128 0.000 2.788 4 T HA 0.294 4.644 4.350 0.000 0.000 0.287 4 T C 1.400 176.126 174.700 0.044 0.000 1.007 4 T CA 0.152 62.334 62.100 0.136 0.000 1.005 4 T CB 1.195 70.225 68.868 0.269 0.000 1.012 4 T HN 0.720 nan 8.240 nan 0.000 0.530 5 E N 0.427 120.627 120.200 0.001 0.000 2.216 5 E HA 0.070 4.421 4.350 0.000 0.000 0.192 5 E C 0.855 177.431 176.600 -0.039 0.000 0.988 5 E CA 0.772 57.135 56.400 -0.061 0.000 0.834 5 E CB -0.316 29.336 29.700 -0.079 0.000 0.772 5 E HN 0.756 nan 8.360 nan 0.000 0.479 6 K N -1.210 119.094 120.400 -0.159 0.000 2.281 6 K HA 0.792 5.112 4.320 0.000 0.000 0.242 6 K C -0.954 175.463 176.600 -0.306 0.000 0.971 6 K CA -0.764 55.288 56.287 -0.393 0.000 0.834 6 K CB 2.734 34.597 32.500 -1.061 0.000 1.181 6 K HN 0.238 nan 8.250 nan 0.000 0.435 7 I N 1.321 121.597 120.570 -0.490 0.000 2.656 7 I HA 0.293 4.463 4.170 0.000 0.000 0.292 7 I C -1.579 174.173 176.117 -0.609 0.000 1.144 7 I CA -0.896 60.072 61.300 -0.553 0.000 1.038 7 I CB 1.361 38.829 38.000 -0.886 0.000 1.244 7 I HN 0.496 nan 8.210 nan 0.000 0.420 8 Y N 6.944 126.963 120.300 -0.468 0.000 2.313 8 Y HA 0.520 5.070 4.550 -0.000 0.000 0.332 8 Y C 0.041 175.494 175.900 -0.744 0.000 1.071 8 Y CA -0.398 57.256 58.100 -0.744 0.000 1.169 8 Y CB 1.020 38.636 38.460 -1.407 0.000 1.192 8 Y HN 0.255 nan 8.280 nan 0.000 0.487 9 I N 3.966 124.325 120.570 -0.351 0.000 2.418 9 I HA 0.146 4.316 4.170 0.000 0.000 0.287 9 I C -1.147 175.088 176.117 0.195 0.000 1.008 9 I CA -0.976 60.291 61.300 -0.054 0.000 1.104 9 I CB 1.426 39.369 38.000 -0.096 0.000 1.264 9 I HN 0.581 nan 8.210 nan 0.000 0.438 10 Y N 6.119 126.577 120.300 0.264 0.000 2.504 10 Y HA 0.552 5.102 4.550 0.001 0.000 0.351 10 Y C 0.576 176.642 175.900 0.277 0.000 0.988 10 Y CA -0.164 58.118 58.100 0.303 0.000 1.239 10 Y CB 0.809 39.470 38.460 0.336 0.000 1.128 10 Y HN 0.620 nan 8.280 nan 0.000 0.525 15 H N 1.360 120.473 119.070 0.072 0.000 2.456 15 H HA -0.012 4.545 4.556 0.001 0.000 0.296 15 H C 2.721 178.142 175.328 0.155 0.000 1.079 15 H CA 1.392 57.511 56.048 0.119 0.000 1.322 15 H CB -0.423 29.433 29.762 0.155 0.000 1.388 15 H HN 0.372 nan 8.280 nan 0.000 0.538 16 G N 1.300 110.238 108.800 0.230 0.000 2.446 16 G HA2 -0.199 3.761 3.960 0.000 0.000 0.217 16 G HA3 -0.199 3.761 3.960 0.000 0.000 0.217 16 G C 1.913 177.035 174.900 0.371 0.000 1.168 16 G CA 0.544 45.844 45.100 0.334 0.000 0.771 16 G HN 0.290 nan 8.290 nan 0.000 0.551 17 L N 0.180 121.484 121.223 0.136 0.000 2.083 17 L HA -0.082 4.258 4.340 0.000 0.000 0.209 17 L C 3.014 179.977 176.870 0.155 0.000 1.083 17 L CA 0.435 55.374 54.840 0.165 0.000 0.752 17 L CB -0.432 41.649 42.059 0.036 0.000 0.899 17 L HN 0.109 nan 8.230 nan 0.000 0.433 18 V N -0.969 119.025 119.914 0.133 0.000 2.295 18 V HA -0.310 3.810 4.120 0.000 0.000 0.246 18 V C 2.565 178.718 176.094 0.099 0.000 1.049 18 V CA 1.816 64.182 62.300 0.110 0.000 1.024 18 V CB -0.469 31.428 31.823 0.123 0.000 0.648 18 V HN 0.548 nan 8.190 nan 0.000 0.447 19 C N -0.163 119.218 119.300 0.135 0.000 2.425 19 C HA -0.152 4.308 4.460 0.000 0.000 0.277 19 C C 2.762 177.750 174.990 -0.003 0.000 1.280 19 C CA 1.276 60.324 59.018 0.050 0.000 1.744 19 C CB -0.909 26.914 27.740 0.137 0.000 1.989 19 C HN 0.737 nan 8.230 nan 0.000 0.491 20 E N 1.179 121.429 120.200 0.083 0.000 2.058 20 E HA -0.247 4.103 4.350 0.000 0.000 0.194 20 E C 1.415 178.020 176.600 0.009 0.000 0.997 20 E CA 1.742 58.154 56.400 0.020 0.000 0.801 20 E CB -0.164 29.627 29.700 0.152 0.000 0.746 20 E HN 0.522 nan 8.360 nan 0.000 0.450 21 D N 0.051 120.479 120.400 0.047 0.000 2.123 21 D HA -0.144 4.496 4.640 0.000 0.000 0.196 21 D C 2.078 178.400 176.300 0.037 0.000 0.992 21 D CA 1.194 55.220 54.000 0.043 0.000 0.833 21 D CB -0.158 40.676 40.800 0.057 0.000 0.954 21 D HN 0.145 nan 8.370 nan 0.000 0.455 22 V N 1.366 121.295 119.914 0.025 0.000 2.358 22 V HA -0.203 3.917 4.120 0.000 0.000 0.246 22 V C 2.547 178.620 176.094 -0.035 0.000 1.047 22 V CA 1.661 63.973 62.300 0.020 0.000 1.035 22 V CB -0.809 30.997 31.823 -0.028 0.000 0.658 22 V HN 0.170 nan 8.190 nan 0.000 0.452 23 A N -0.065 122.713 122.820 -0.070 0.000 1.908 23 A HA -0.260 4.060 4.320 0.000 0.000 0.218 23 A C 2.304 179.950 177.584 0.102 0.000 1.181 23 A CA 2.110 54.138 52.037 -0.015 0.000 0.627 23 A CB -0.454 18.404 19.000 -0.236 0.000 0.818 23 A HN 0.545 nan 8.150 nan 0.000 0.445 24 K N -0.366 120.047 120.400 0.022 0.000 2.097 24 K HA -0.145 4.175 4.320 0.000 0.000 0.206 24 K C 2.078 178.666 176.600 -0.020 0.000 1.049 24 K CA 1.158 57.453 56.287 0.014 0.000 0.933 24 K CB -0.280 32.219 32.500 -0.001 0.000 0.717 24 K HN 0.611 nan 8.250 nan 0.000 0.442 25 N N 1.180 119.851 118.700 -0.048 0.000 2.104 25 N HA -0.182 4.558 4.740 0.000 0.000 0.190 25 N C 1.667 177.081 175.510 -0.161 0.000 1.024 25 N CA 1.300 54.265 53.050 -0.141 0.000 0.853 25 N CB 0.016 38.331 38.487 -0.286 0.000 1.008 25 N HN 0.212 nan 8.380 nan 0.000 0.424 26 M N -0.795 118.742 119.600 -0.105 0.000 2.374 26 M HA -0.003 4.477 4.480 0.000 0.000 0.264 26 M C 1.292 177.508 176.300 -0.141 0.000 1.067 26 M CA 1.331 56.570 55.300 -0.102 0.000 1.103 26 M CB 0.165 32.758 32.600 -0.010 0.000 1.402 26 M HN 0.452 nan 8.290 nan 0.000 0.444 27 G N -0.935 107.800 108.800 -0.109 0.000 2.205 27 G HA2 -0.201 3.759 3.960 0.000 0.000 0.180 27 G HA3 -0.201 3.759 3.960 0.000 0.000 0.180 27 G C -0.307 174.493 174.900 -0.167 0.000 1.004 27 G CA -0.753 44.261 45.100 -0.143 0.000 0.670 27 G HN 0.350 nan 8.290 nan 0.000 0.496 28 Y N 1.554 121.792 120.300 -0.102 0.000 2.610 28 Y HA 0.301 4.851 4.550 -0.000 0.000 0.332 28 Y C 1.924 177.750 175.900 -0.123 0.000 1.201 28 Y CA 0.543 58.571 58.100 -0.120 0.000 1.465 28 Y CB 0.762 39.139 38.460 -0.139 0.000 1.283 28 Y HN -0.051 nan 8.280 nan 0.000 0.563 29 K N 2.109 122.517 120.400 0.013 0.000 2.128 29 K HA 0.087 4.407 4.320 0.000 0.000 0.202 29 K C 0.616 177.176 176.600 -0.067 0.000 1.050 29 K CA 1.067 57.327 56.287 -0.044 0.000 0.966 29 K CB -0.030 32.428 32.500 -0.071 0.000 0.759 29 K HN 0.719 nan 8.250 nan 0.000 0.454 30 E N 0.302 120.438 120.200 -0.108 0.000 2.356 30 E HA 0.431 4.781 4.350 0.000 0.000 0.275 30 E C -1.310 175.141 176.600 -0.247 0.000 0.904 30 E CA -0.873 55.429 56.400 -0.163 0.000 0.757 30 E CB 1.563 31.150 29.700 -0.188 0.000 1.232 30 E HN 0.221 nan 8.360 nan 0.000 0.442 31 C N 2.469 121.605 119.300 -0.273 0.000 2.417 31 C HA 0.892 5.352 4.460 0.000 0.000 0.324 31 C C -0.805 173.915 174.990 -0.450 0.000 1.240 31 C CA -0.442 58.319 59.018 -0.430 0.000 1.632 31 C CB -1.292 26.152 27.740 -0.493 0.000 2.241 31 C HN 0.741 nan 8.230 nan 0.000 0.499 32 I N 6.045 126.324 120.570 -0.485 0.000 2.410 32 I HA 0.374 4.544 4.170 0.000 0.000 0.286 32 I C -0.708 175.233 176.117 -0.294 0.000 1.009 32 I CA -0.092 61.044 61.300 -0.273 0.000 1.111 32 I CB 0.928 38.867 38.000 -0.101 0.000 1.262 32 I HN 0.480 nan 8.210 nan 0.000 0.443 33 F N 6.825 126.771 119.950 -0.007 0.000 2.438 33 F HA 0.338 4.865 4.527 0.000 0.000 0.356 33 F C 0.032 175.814 175.800 -0.031 0.000 1.099 33 F CA -0.338 57.648 58.000 -0.023 0.000 1.185 33 F CB 0.723 39.705 39.000 -0.031 0.000 1.115 33 F HN 0.225 nan 8.300 nan 0.000 0.526 34 L N 3.450 124.733 121.223 0.099 0.000 2.470 34 L HA 0.280 4.620 4.340 0.000 0.000 0.253 34 L C 0.659 177.388 176.870 -0.235 0.000 1.163 34 L CA -0.125 54.713 54.840 -0.004 0.000 0.932 34 L CB 0.443 42.504 42.059 0.004 0.000 1.213 34 L HN 0.791 nan 8.230 nan 0.000 0.485 35 D N -0.287 119.930 120.400 -0.306 0.000 2.340 35 D HA 0.031 4.671 4.640 0.000 0.000 0.220 35 D C 0.290 176.258 176.300 -0.554 0.000 1.039 35 D CA 0.173 53.788 54.000 -0.641 0.000 0.866 35 D CB 0.123 40.745 40.800 -0.296 0.000 0.913 35 D HN 0.384 nan 8.370 nan 0.000 0.523 36 D N -1.437 118.819 120.400 -0.240 0.000 2.308 36 D HA 0.450 5.090 4.640 0.000 0.000 0.251 36 D C 1.176 177.559 176.300 0.139 0.000 1.127 36 D CA -0.241 53.743 54.000 -0.026 0.000 0.876 36 D CB 1.024 41.840 40.800 0.026 0.000 1.176 36 D HN 0.295 nan 8.370 nan 0.000 0.446 37 F N 0.735 120.791 119.950 0.177 0.000 2.220 37 F HA 0.191 4.718 4.527 0.000 0.000 0.290 37 F C 1.759 177.616 175.800 0.096 0.000 1.080 37 F CA 0.482 58.603 58.000 0.201 0.000 1.318 37 F CB -0.912 38.189 39.000 0.168 0.000 1.063 37 F HN 0.402 nan 8.300 nan 0.000 0.498 38 K N 0.665 121.110 120.400 0.075 0.000 2.276 38 K HA 0.501 4.821 4.320 0.000 0.000 0.283 38 K C 1.130 177.777 176.600 0.079 0.000 1.044 38 K CA -0.123 56.196 56.287 0.053 0.000 0.944 38 K CB -0.275 nan 32.500 nan 0.000 1.012 38 K HN 2.233 nan 8.250 nan 0.000 0.472 39 G N 1.328 110.149 108.800 0.036 0.000 2.141 39 G HA2 -0.294 3.666 3.960 0.000 0.000 0.242 39 G HA3 -0.294 3.666 3.960 0.000 0.000 0.242 39 G C 1.087 176.003 174.900 0.027 0.000 0.982 39 G CA 0.715 45.868 45.100 0.089 0.000 0.662 39 G HN 0.865 nan 8.290 nan 0.000 0.527 40 M N 0.750 120.337 119.600 -0.021 0.000 2.149 40 M HA -0.092 4.389 4.480 0.000 0.000 0.261 40 M C 2.826 179.089 176.300 -0.061 0.000 1.064 40 M CA 2.644 57.942 55.300 -0.004 0.000 1.102 40 M CB -0.288 32.307 32.600 -0.009 0.000 1.369 40 M HN 0.539 nan 8.290 nan 0.000 0.408 41 K N -0.481 119.789 120.400 -0.216 0.000 2.160 41 K HA -0.196 4.125 4.320 0.000 0.000 0.206 41 K C 1.352 177.845 176.600 -0.178 0.000 1.047 41 K CA 1.795 57.927 56.287 -0.259 0.000 0.930 41 K CB -0.925 31.328 32.500 -0.411 0.000 0.720 41 K HN 0.280 nan 8.250 nan 0.000 0.450 42 F N 2.280 122.255 119.950 0.042 0.000 2.365 42 F HA 0.017 4.544 4.527 0.000 0.000 0.300 42 F C 1.937 177.776 175.800 0.065 0.000 1.090 42 F CA 0.778 58.804 58.000 0.043 0.000 1.408 42 F CB -0.444 38.576 39.000 0.034 0.000 1.060 42 F HN 0.097 nan 8.300 nan 0.000 0.534 43 E N 0.053 120.392 120.200 0.231 0.000 2.333 43 E HA -0.169 4.181 4.350 0.000 0.000 0.198 43 E C 2.196 178.988 176.600 0.321 0.000 1.007 43 E CA 1.170 57.705 56.400 0.225 0.000 0.845 43 E CB -0.246 29.538 29.700 0.140 0.000 0.766 43 E HN 0.414 nan 8.360 nan 0.000 0.507 44 S N 0.137 115.976 115.700 0.232 0.000 2.469 44 S HA -0.137 4.333 4.470 0.000 0.000 0.238 44 S C 1.997 176.602 174.600 0.009 0.000 0.998 44 S CA 1.322 59.563 58.200 0.069 0.000 0.957 44 S CB -0.572 62.632 63.200 0.008 0.000 0.764 44 S HN 0.325 nan 8.310 nan 0.000 0.514 45 T N -0.200 114.405 114.554 0.086 0.000 3.148 45 T HA 0.347 4.697 4.350 0.000 0.000 0.253 45 T C 0.560 175.294 174.700 0.057 0.000 1.134 45 T CA -0.233 61.902 62.100 0.059 0.000 1.051 45 T CB -0.563 68.355 68.868 0.083 0.000 0.959 45 T HN 0.337 nan 8.240 nan 0.000 0.525 46 L N 1.352 122.635 121.223 0.100 0.000 2.421 46 L HA 0.448 4.788 4.340 0.000 0.000 0.263 46 L C -2.207 174.693 176.870 0.049 0.000 1.122 46 L CA -2.847 52.070 54.840 0.129 0.000 0.804 46 L CB 0.260 42.455 42.059 0.226 0.000 1.150 46 L HN -0.102 nan 8.230 nan 0.000 0.457 47 P HA -0.017 nan 4.420 nan 0.000 0.266 47 P C -0.950 176.193 177.300 -0.261 0.000 1.195 47 P CA -0.124 62.810 63.100 -0.277 0.000 0.768 47 P CB 0.249 31.579 31.700 -0.618 0.000 0.838 48 K N 3.475 123.745 120.400 -0.217 0.000 2.480 48 K HA 0.149 4.469 4.320 0.000 0.000 0.241 48 K C -0.149 176.516 176.600 0.109 0.000 1.261 48 K CA -0.172 56.096 56.287 -0.032 0.000 1.193 48 K CB -1.045 31.370 32.500 -0.142 0.000 1.598 48 K HN 0.398 nan 8.250 nan 0.000 0.278 49 Y N 0.388 120.910 120.300 0.370 0.000 2.357 49 Y HA 0.005 4.555 4.550 0.000 0.000 0.340 49 Y C 1.134 177.218 175.900 0.306 0.000 1.260 49 Y CA -0.593 57.594 58.100 0.146 0.000 1.425 49 Y CB 0.186 38.476 38.460 -0.283 0.000 1.326 49 Y HN 0.294 nan 8.280 nan 0.000 0.580 50 D N 0.664 121.288 120.400 0.374 0.000 2.443 50 D HA 0.017 4.657 4.640 0.000 0.000 0.234 50 D C -0.893 175.592 176.300 0.307 0.000 1.172 50 D CA 0.688 54.889 54.000 0.335 0.000 0.878 50 D CB 0.192 41.164 40.800 0.287 0.000 1.204 50 D HN 0.371 nan 8.370 nan 0.000 0.453 51 F N 0.667 120.754 119.950 0.228 0.000 2.546 51 F HA 0.525 5.052 4.527 0.001 0.000 0.320 51 F C -0.885 175.028 175.800 0.188 0.000 1.076 51 F CA -0.996 57.108 58.000 0.173 0.000 0.928 51 F CB 1.479 40.509 39.000 0.051 0.000 1.189 51 F HN 0.149 nan 8.300 nan 0.000 0.465 52 F N 4.418 124.539 119.950 0.286 0.000 2.588 52 F HA 0.640 5.167 4.527 -0.000 0.000 0.310 52 F C -1.383 174.625 175.800 0.347 0.000 1.082 52 F CA -0.979 57.167 58.000 0.244 0.000 0.929 52 F CB 1.551 40.595 39.000 0.073 0.000 1.254 52 F HN 0.191 nan 8.300 nan 0.000 0.455 53 I N 4.890 125.204 120.570 -0.427 0.000 2.337 53 I HA 0.394 4.564 4.170 0.000 0.000 0.285 53 I C -0.067 176.036 176.117 -0.023 0.000 1.041 53 I CA -0.494 60.752 61.300 -0.090 0.000 1.199 53 I CB 1.528 39.442 38.000 -0.142 0.000 1.370 53 I HN 0.727 nan 8.210 nan 0.000 0.470 54 A N 8.402 131.417 122.820 0.326 0.000 3.168 54 A HA 0.594 4.914 4.320 0.000 0.000 0.260 54 A C -0.010 177.757 177.584 0.305 0.000 1.598 54 A CA -0.095 52.182 52.037 0.399 0.000 1.285 54 A CB -0.705 18.579 19.000 0.474 0.000 1.149 54 A HN 0.669 nan 8.150 nan 0.000 0.630 55 I N 0.165 120.845 120.570 0.182 0.000 2.410 55 I HA 0.300 4.470 4.170 0.000 0.000 0.286 55 I C 1.463 177.590 176.117 0.017 0.000 1.009 55 I CA -0.547 60.835 61.300 0.137 0.000 1.111 55 I CB 2.075 40.162 38.000 0.146 0.000 1.262 55 I HN 0.405 nan 8.210 nan 0.000 0.443 56 G N 4.993 113.697 108.800 -0.161 0.000 2.443 56 G HA2 -0.186 3.774 3.960 0.000 0.000 0.219 56 G HA3 -0.186 3.774 3.960 0.000 0.000 0.219 56 G C 0.795 175.801 174.900 0.177 0.000 1.131 56 G CA 0.093 45.151 45.100 -0.070 0.000 0.775 56 G HN 0.654 nan 8.290 nan 0.000 0.547 57 N N 0.901 119.667 118.700 0.110 0.000 2.452 57 N HA -0.007 4.733 4.740 0.000 0.000 0.266 57 N C 0.633 176.202 175.510 0.098 0.000 1.209 57 N CA -0.276 52.832 53.050 0.097 0.000 0.929 57 N CB 0.436 38.958 38.487 0.059 0.000 1.063 57 N HN 0.010 nan 8.380 nan 0.000 0.472 58 N N 3.441 122.212 118.700 0.118 0.000 2.188 58 N HA -0.176 4.565 4.740 0.000 0.000 0.184 58 N C 1.552 177.051 175.510 -0.019 0.000 1.018 58 N CA 1.688 54.812 53.050 0.124 0.000 0.858 58 N CB -0.369 38.216 38.487 0.164 0.000 0.989 58 N HN 0.821 nan 8.380 nan 0.000 0.426 59 E N 1.386 121.557 120.200 -0.048 0.000 2.112 59 E HA 0.018 4.368 4.350 0.000 0.000 0.190 59 E C 1.975 178.488 176.600 -0.144 0.000 0.979 59 E CA 0.582 56.909 56.400 -0.122 0.000 0.814 59 E CB -0.428 29.224 29.700 -0.079 0.000 0.762 59 E HN 0.108 nan 8.360 nan 0.000 0.460 60 I N 0.579 121.100 120.570 -0.082 0.000 2.202 60 I HA -0.129 4.041 4.170 0.000 0.000 0.242 60 I C 2.689 178.736 176.117 -0.117 0.000 1.091 60 I CA 1.616 62.869 61.300 -0.079 0.000 1.368 60 I CB -0.957 37.033 38.000 -0.016 0.000 1.058 60 I HN 0.303 nan 8.210 nan 0.000 0.410 61 R N 1.357 121.813 120.500 -0.072 0.000 2.103 61 R HA -0.238 4.102 4.340 0.000 0.000 0.242 61 R C 2.366 178.598 176.300 -0.113 0.000 1.142 61 R CA 1.985 58.065 56.100 -0.032 0.000 0.960 61 R CB -0.167 30.198 30.300 0.108 0.000 0.858 61 R HN 0.236 nan 8.270 nan 0.000 0.439 62 K N 0.142 120.269 120.400 -0.454 0.000 2.057 62 K HA -0.160 4.160 4.320 0.000 0.000 0.206 62 K C 2.409 178.792 176.600 -0.361 0.000 1.050 62 K CA 1.981 57.730 56.287 -0.896 0.000 0.935 62 K CB -0.091 31.564 32.500 -1.409 0.000 0.715 62 K HN 0.172 nan 8.250 nan 0.000 0.439 63 K N 1.274 121.512 120.400 -0.270 0.000 2.002 63 K HA -0.122 4.198 4.320 0.000 0.000 0.209 63 K C 1.930 178.427 176.600 -0.172 0.000 1.048 63 K CA 1.736 57.913 56.287 -0.183 0.000 0.930 63 K CB -0.898 31.508 32.500 -0.155 0.000 0.714 63 K HN 0.143 nan 8.250 nan 0.000 0.438 64 I N -0.288 120.149 120.570 -0.222 0.000 2.226 64 I HA -0.180 3.990 4.170 0.000 0.000 0.245 64 I C 2.472 178.442 176.117 -0.244 0.000 1.100 64 I CA 1.231 62.332 61.300 -0.333 0.000 1.374 64 I CB -1.211 36.438 38.000 -0.584 0.000 1.057 64 I HN 0.494 nan 8.210 nan 0.000 0.413 65 Y N 2.021 122.182 120.300 -0.232 0.000 2.114 65 Y HA -0.316 4.234 4.550 0.000 0.000 0.282 65 Y C 2.834 178.662 175.900 -0.121 0.000 1.165 65 Y CA 2.046 60.067 58.100 -0.132 0.000 1.148 65 Y CB -0.166 38.333 38.460 0.065 0.000 0.972 65 Y HN 0.238 nan 8.280 nan 0.000 0.504 66 Q N -0.285 119.570 119.800 0.092 0.000 2.119 66 Q HA -0.171 4.170 4.340 0.000 0.000 0.201 66 Q C 2.544 178.494 176.000 -0.084 0.000 0.972 66 Q CA 2.000 57.822 55.803 0.032 0.000 0.847 66 Q CB -0.241 28.502 28.738 0.008 0.000 0.903 66 Q HN 0.551 nan 8.270 nan 0.000 0.433 67 K N 0.910 121.228 120.400 -0.136 0.000 2.062 67 K HA -0.091 4.229 4.320 0.000 0.000 0.205 67 K C 1.753 178.235 176.600 -0.196 0.000 1.051 67 K CA 1.201 57.395 56.287 -0.155 0.000 0.941 67 K CB -0.718 31.682 32.500 -0.167 0.000 0.719 67 K HN 0.069 nan 8.250 nan 0.000 0.440 68 I N 2.018 122.397 120.570 -0.318 0.000 2.179 68 I HA -0.184 3.986 4.170 0.000 0.000 0.242 68 I C 2.483 178.461 176.117 -0.231 0.000 1.088 68 I CA 1.677 62.715 61.300 -0.436 0.000 1.357 68 I CB -1.104 36.394 38.000 -0.836 0.000 1.051 68 I HN 0.280 nan 8.210 nan 0.000 0.409 69 S N 0.752 116.289 115.700 -0.271 0.000 2.382 69 S HA -0.187 4.283 4.470 0.000 0.000 0.228 69 S C 2.187 176.739 174.600 -0.080 0.000 1.027 69 S CA 1.559 59.651 58.200 -0.181 0.000 0.991 69 S CB -0.494 62.575 63.200 -0.218 0.000 0.823 69 S HN 0.700 nan 8.310 nan 0.000 0.469 70 E N 1.341 121.495 120.200 -0.077 0.000 2.347 70 E HA -0.009 4.341 4.350 0.000 0.000 0.196 70 E C 1.298 177.873 176.600 -0.043 0.000 1.008 70 E CA 0.929 57.297 56.400 -0.052 0.000 0.852 70 E CB -0.889 28.778 29.700 -0.055 0.000 0.783 70 E HN 0.734 nan 8.360 nan 0.000 0.505 71 N N -0.931 117.760 118.700 -0.014 0.000 2.314 71 N HA 0.347 5.087 4.740 0.000 0.000 0.200 71 N C 0.980 176.448 175.510 -0.071 0.000 1.135 71 N CA 0.517 53.579 53.050 0.021 0.000 0.835 71 N CB 0.934 39.503 38.487 0.137 0.000 0.989 71 N HN 0.470 nan 8.380 nan 0.000 0.478 72 G N -0.079 108.666 108.800 -0.091 0.000 2.137 72 G HA2 -0.269 3.691 3.960 0.000 0.000 0.237 72 G HA3 -0.269 3.691 3.960 0.000 0.000 0.237 72 G C -0.261 174.469 174.900 -0.284 0.000 1.002 72 G CA -0.329 44.656 45.100 -0.192 0.000 0.702 72 G HN 0.215 nan 8.290 nan 0.000 0.515 73 F N 0.101 120.021 119.950 -0.051 0.000 2.432 73 F HA 0.603 5.130 4.527 0.000 0.000 0.329 73 F C 0.768 176.566 175.800 -0.002 0.000 1.076 73 F CA -0.811 57.198 58.000 0.015 0.000 1.018 73 F CB 1.461 40.468 39.000 0.011 0.000 1.201 73 F HN -0.050 nan 8.300 nan 0.000 0.489 74 K N 3.635 124.206 120.400 0.285 0.000 2.248 74 K HA 0.456 4.776 4.320 0.000 0.000 0.281 74 K C -0.989 175.748 176.600 0.229 0.000 1.054 74 K CA -0.277 56.125 56.287 0.193 0.000 0.903 74 K CB 0.414 33.026 32.500 0.186 0.000 1.077 74 K HN 0.616 nan 8.250 nan 0.000 0.474 75 I N 6.511 127.142 120.570 0.101 0.000 2.291 75 I HA 0.070 4.240 4.170 0.000 0.000 0.290 75 I C 0.537 176.788 176.117 0.224 0.000 1.050 75 I CA -0.924 60.447 61.300 0.118 0.000 1.245 75 I CB 0.884 38.782 38.000 -0.169 0.000 1.405 75 I HN 0.360 nan 8.210 nan 0.000 0.478 76 V N 3.560 123.662 119.914 0.313 0.000 3.214 76 V HA 0.408 4.528 4.120 0.000 0.000 0.306 76 V C 0.313 176.646 176.094 0.399 0.000 1.078 76 V CA -0.783 61.703 62.300 0.310 0.000 1.077 76 V CB 0.694 32.695 31.823 0.297 0.000 1.121 76 V HN 0.588 nan 8.190 nan 0.000 0.468 77 N N 1.406 120.279 118.700 0.288 0.000 2.498 77 N HA 0.506 5.246 4.740 0.000 0.000 0.287 77 N C -0.825 174.753 175.510 0.112 0.000 1.097 77 N CA -0.270 52.943 53.050 0.272 0.000 0.973 77 N CB 1.406 39.989 38.487 0.160 0.000 1.153 77 N HN 0.672 nan 8.380 nan 0.000 0.472 78 L N 3.010 124.167 121.223 -0.110 0.000 2.280 78 L HA 0.517 4.857 4.340 0.000 0.000 0.287 78 L C -0.280 176.511 176.870 -0.131 0.000 1.023 78 L CA -0.403 54.268 54.840 -0.283 0.000 0.819 78 L CB 0.691 42.283 42.059 -0.779 0.000 1.212 78 L HN 0.338 nan 8.230 nan 0.000 0.420 79 I N 2.870 123.409 120.570 -0.053 0.000 2.448 79 I HA 0.234 4.404 4.170 0.000 0.000 0.281 79 I C 0.137 176.246 176.117 -0.014 0.000 1.027 79 I CA -0.634 60.657 61.300 -0.014 0.000 1.111 79 I CB 1.399 39.401 38.000 0.003 0.000 1.236 79 I HN 0.557 nan 8.210 nan 0.000 0.452 80 H N 6.304 125.324 119.070 -0.083 0.000 2.972 80 H HA 0.061 4.617 4.556 -0.000 0.000 0.343 80 H C 0.686 175.962 175.328 -0.088 0.000 1.054 80 H CA 1.026 57.014 56.048 -0.099 0.000 1.412 80 H CB 1.273 30.949 29.762 -0.143 0.000 1.385 80 H HN 0.593 nan 8.280 nan 0.000 0.600 81 K N 1.826 121.977 120.400 -0.416 0.000 2.281 81 K HA -0.117 4.203 4.320 0.000 0.000 0.203 81 K C 1.926 178.513 176.600 -0.022 0.000 1.046 81 K CA 1.445 57.615 56.287 -0.194 0.000 0.938 81 K CB 0.164 32.519 32.500 -0.241 0.000 0.737 81 K HN 0.543 nan 8.250 nan 0.000 0.458 82 S N 0.080 115.866 115.700 0.143 0.000 2.562 82 S HA 0.141 4.611 4.470 0.000 0.000 0.221 82 S C 0.755 175.404 174.600 0.081 0.000 0.975 82 S CA -0.254 58.007 58.200 0.102 0.000 0.918 82 S CB 0.084 63.201 63.200 -0.138 0.000 0.772 82 S HN 0.188 nan 8.310 nan 0.000 0.531 83 A N 1.751 124.612 122.820 0.069 0.000 2.440 83 A HA 0.592 4.912 4.320 0.000 0.000 0.251 83 A C -0.133 177.484 177.584 0.055 0.000 1.089 83 A CA -0.386 51.684 52.037 0.054 0.000 0.779 83 A CB -0.008 19.015 19.000 0.039 0.000 1.022 83 A HN 0.580 nan 8.150 nan 0.000 0.492 84 L N 3.413 124.672 121.223 0.060 0.000 2.287 84 L HA 0.509 4.849 4.340 0.000 0.000 0.287 84 L C -0.665 176.227 176.870 0.037 0.000 1.022 84 L CA -0.048 54.821 54.840 0.049 0.000 0.814 84 L CB 1.169 43.263 42.059 0.058 0.000 1.217 84 L HN 0.578 nan 8.230 nan 0.000 0.420 85 I N 2.162 122.748 120.570 0.028 0.000 2.439 85 I HA 0.186 4.356 4.170 0.000 0.000 0.285 85 I C 0.350 176.480 176.117 0.021 0.000 1.021 85 I CA -0.366 60.948 61.300 0.023 0.000 1.091 85 I CB 2.075 40.087 38.000 0.019 0.000 1.242 85 I HN 0.528 nan 8.210 nan 0.000 0.439 86 S N 7.854 123.567 115.700 0.022 0.000 2.552 86 S HA 0.128 4.598 4.470 0.000 0.000 0.289 86 S C -1.010 173.600 174.600 0.017 0.000 1.304 86 S CA -0.809 57.403 58.200 0.020 0.000 1.063 86 S CB 0.686 63.901 63.200 0.025 0.000 0.848 86 S HN 0.495 nan 8.310 nan 0.000 0.499 87 P HA -0.074 nan 4.420 nan 0.000 0.221 87 P C 1.032 178.339 177.300 0.012 0.000 1.145 87 P CA 1.078 64.185 63.100 0.011 0.000 0.795 87 P CB -0.218 31.487 31.700 0.009 0.000 0.775 88 S N -1.831 113.877 115.700 0.014 0.000 2.575 88 S HA 0.361 4.831 4.470 0.000 0.000 0.215 88 S C 1.080 175.690 174.600 0.018 0.000 0.966 88 S CA -0.282 57.927 58.200 0.015 0.000 0.911 88 S CB -0.549 62.660 63.200 0.016 0.000 0.780 88 S HN 0.152 nan 8.310 nan 0.000 0.514 89 A N 1.467 124.298 122.820 0.018 0.000 2.332 89 A HA 0.683 5.003 4.320 0.000 0.000 0.258 89 A C -0.115 177.477 177.584 0.012 0.000 1.087 89 A CA -0.534 51.512 52.037 0.017 0.000 0.802 89 A CB 0.051 19.061 19.000 0.017 0.000 1.042 89 A HN 0.543 nan 8.150 nan 0.000 0.489 90 I N 1.501 122.076 120.570 0.008 0.000 2.382 90 I HA 0.317 4.487 4.170 0.000 0.000 0.286 90 I C -0.919 175.200 176.117 0.003 0.000 1.002 90 I CA -0.499 60.804 61.300 0.006 0.000 1.135 90 I CB 1.833 39.836 38.000 0.004 0.000 1.288 90 I HN 0.237 nan 8.210 nan 0.000 0.448 91 V N 5.224 125.142 119.914 0.007 0.000 2.357 91 V HA 0.340 4.460 4.120 0.000 0.000 0.284 91 V C 0.643 176.743 176.094 0.010 0.000 1.018 91 V CA -0.649 61.654 62.300 0.006 0.000 0.841 91 V CB 1.312 33.143 31.823 0.013 0.000 0.991 91 V HN 0.864 nan 8.190 nan 0.000 0.437 92 E N 3.721 123.920 120.200 -0.001 0.000 2.480 92 E HA 0.098 4.448 4.350 0.000 0.000 0.258 92 E C 0.168 176.787 176.600 0.031 0.000 0.984 92 E CA -0.014 56.389 56.400 0.006 0.000 0.930 92 E CB 0.064 29.753 29.700 -0.018 0.000 0.936 92 E HN 0.823 nan 8.360 nan 0.000 0.466 93 E N 2.347 122.572 120.200 0.042 0.000 2.373 93 E HA 0.124 4.474 4.350 0.000 0.000 0.267 93 E C -0.168 176.485 176.600 0.089 0.000 1.032 93 E CA -0.286 56.151 56.400 0.062 0.000 0.889 93 E CB 0.393 30.125 29.700 0.053 0.000 0.984 93 E HN 0.619 nan 8.360 nan 0.000 0.425 94 N N 1.455 120.224 118.700 0.115 0.000 2.669 94 N HA -0.238 4.502 4.740 0.000 0.000 0.266 94 N C -0.763 174.860 175.510 0.187 0.000 1.024 94 N CA 1.088 54.229 53.050 0.151 0.000 0.766 94 N CB -0.795 37.771 38.487 0.131 0.000 0.898 94 N HN 0.567 nan 8.380 nan 0.000 0.548 95 A N -0.825 122.113 122.820 0.195 0.000 2.605 95 A HA 0.612 4.932 4.320 0.000 0.000 0.292 95 A C 1.398 179.101 177.584 0.198 0.000 1.055 95 A CA 0.618 52.779 52.037 0.207 0.000 0.969 95 A CB 0.001 19.024 19.000 0.038 0.000 1.236 95 A HN 1.123 nan 8.150 nan 0.000 0.534 96 G N 0.264 109.242 108.800 0.296 0.000 2.225 96 G HA2 -0.249 3.712 3.960 0.000 0.000 0.267 96 G HA3 -0.249 3.712 3.960 0.000 0.000 0.267 96 G C 0.077 175.052 174.900 0.125 0.000 1.024 96 G CA 0.622 45.827 45.100 0.175 0.000 0.784 96 G HN 0.595 nan 8.290 nan 0.000 0.507 97 I N -0.153 120.555 120.570 0.230 0.000 2.395 97 I HA 0.415 4.585 4.170 0.000 0.000 0.289 97 I C 0.443 176.767 176.117 0.344 0.000 1.023 97 I CA -0.892 60.508 61.300 0.166 0.000 1.350 97 I CB 1.311 39.346 38.000 0.058 0.000 1.409 97 I HN 0.106 nan 8.210 nan 0.000 0.507 98 L N 8.622 130.022 121.223 0.294 0.000 2.282 98 L HA 0.564 4.904 4.340 0.000 0.000 0.288 98 L C -0.718 176.182 176.870 0.048 0.000 1.033 98 L CA 0.050 54.998 54.840 0.181 0.000 0.807 98 L CB 0.813 43.014 42.059 0.237 0.000 1.209 98 L HN 0.386 nan 8.230 nan 0.000 0.423 99 I N 6.250 126.824 120.570 0.008 0.000 2.439 99 I HA 0.312 4.482 4.170 0.000 0.000 0.283 99 I C -0.151 175.963 176.117 -0.005 0.000 1.023 99 I CA -0.473 60.828 61.300 0.002 0.000 1.100 99 I CB 1.484 39.491 38.000 0.011 0.000 1.238 99 I HN 0.542 nan 8.210 nan 0.000 0.445 100 M N 6.258 125.843 119.600 -0.024 0.000 2.114 100 M HA 0.436 4.916 4.480 0.000 0.000 0.280 100 M C -2.328 173.896 176.300 -0.128 0.000 1.209 100 M CA -2.005 53.259 55.300 -0.060 0.000 1.044 100 M CB -0.179 32.386 32.600 -0.059 0.000 1.404 100 M HN 0.076 nan 8.290 nan 0.000 0.499 101 P HA 0.001 nan 4.420 nan 0.000 0.267 101 P C -0.856 176.256 177.300 -0.313 0.000 1.200 101 P CA 0.363 63.077 63.100 -0.643 0.000 0.772 101 P CB 0.028 31.103 31.700 -1.042 0.000 0.855 102 Y N -1.741 118.526 120.300 -0.054 0.000 4.604 102 Y HA -0.193 4.357 4.550 0.000 0.000 0.230 102 Y C 0.447 176.339 175.900 -0.014 0.000 1.066 102 Y CA -0.076 58.010 58.100 -0.023 0.000 1.990 102 Y CB -2.644 35.795 38.460 -0.035 0.000 1.619 102 Y HN 0.048 nan 8.280 nan 0.000 0.649 103 V N 0.814 120.776 119.914 0.081 0.000 2.686 103 V HA 0.383 4.503 4.120 0.000 0.000 0.295 103 V C 0.607 176.737 176.094 0.061 0.000 1.055 103 V CA -0.668 61.665 62.300 0.054 0.000 1.050 103 V CB 1.626 33.461 31.823 0.020 0.000 0.984 103 V HN -0.009 nan 8.190 nan 0.000 0.482 104 V N 6.345 126.288 119.914 0.049 0.000 2.531 104 V HA 0.527 4.647 4.120 0.000 0.000 0.301 104 V C -0.374 175.738 176.094 0.030 0.000 1.034 104 V CA -0.408 61.918 62.300 0.044 0.000 0.865 104 V CB 1.792 33.642 31.823 0.046 0.000 0.995 104 V HN 0.666 nan 8.190 nan 0.000 0.424 105 I N 4.746 125.333 120.570 0.029 0.000 2.410 105 I HA 0.451 4.621 4.170 0.000 0.000 0.286 105 I C -0.164 175.971 176.117 0.030 0.000 1.009 105 I CA -0.392 60.921 61.300 0.022 0.000 1.111 105 I CB 1.655 39.664 38.000 0.016 0.000 1.262 105 I HN 0.538 nan 8.210 nan 0.000 0.443 106 N N 3.411 122.134 118.700 0.038 0.000 2.448 106 N HA 0.495 5.235 4.740 0.000 0.000 0.274 106 N C 0.040 175.587 175.510 0.061 0.000 1.239 106 N CA -0.524 52.559 53.050 0.055 0.000 0.982 106 N CB 0.878 39.415 38.487 0.084 0.000 1.199 106 N HN 0.654 nan 8.380 nan 0.000 0.576 107 A N 0.376 123.237 122.820 0.067 0.000 2.598 107 A HA -0.033 4.287 4.320 0.000 0.000 0.239 107 A C 0.650 178.279 177.584 0.075 0.000 1.032 107 A CA 0.470 52.542 52.037 0.058 0.000 0.760 107 A CB -0.484 18.541 19.000 0.040 0.000 0.946 107 A HN 0.731 nan 8.150 nan 0.000 0.512 108 K N -0.784 119.644 120.400 0.047 0.000 3.426 108 K HA -0.249 4.071 4.320 0.000 0.000 0.315 108 K C 0.614 177.232 176.600 0.029 0.000 1.293 108 K CA 0.846 57.157 56.287 0.040 0.000 0.955 108 K CB -2.360 30.171 32.500 0.051 0.000 1.238 108 K HN 1.353 nan 8.250 nan 0.000 0.441 109 A N 1.936 124.771 122.820 0.025 0.000 2.425 109 A HA 0.301 4.621 4.320 0.000 0.000 0.242 109 A C 0.180 177.764 177.584 -0.000 0.000 1.077 109 A CA 0.310 52.349 52.037 0.003 0.000 0.781 109 A CB 0.420 19.421 19.000 0.001 0.000 1.020 109 A HN 0.257 nan 8.150 nan 0.000 0.494 110 K N 1.517 121.911 120.400 -0.011 0.000 2.426 110 K HA 0.518 4.838 4.320 0.000 0.000 0.254 110 K C -1.512 175.075 176.600 -0.022 0.000 0.936 110 K CA -0.579 55.700 56.287 -0.013 0.000 0.801 110 K CB 0.870 33.362 32.500 -0.013 0.000 1.139 110 K HN 0.526 nan 8.250 nan 0.000 0.424 111 I N 3.867 124.422 120.570 -0.024 0.000 2.355 111 I HA 0.278 4.448 4.170 0.000 0.000 0.288 111 I C 0.273 176.357 176.117 -0.056 0.000 0.999 111 I CA -0.526 60.751 61.300 -0.038 0.000 1.163 111 I CB 1.264 39.247 38.000 -0.030 0.000 1.316 111 I HN 0.726 nan 8.210 nan 0.000 0.454 112 E N 4.125 124.276 120.200 -0.082 0.000 2.312 112 E HA 0.226 4.576 4.350 0.000 0.000 0.259 112 E C 0.062 176.534 176.600 -0.213 0.000 1.122 112 E CA -0.954 55.375 56.400 -0.118 0.000 0.922 112 E CB 1.392 31.029 29.700 -0.104 0.000 1.109 112 E HN 0.331 nan 8.360 nan 0.000 0.442 113 K N 0.240 120.472 120.400 -0.280 0.000 2.550 113 K HA -0.138 4.183 4.320 0.000 0.000 0.280 113 K C 0.649 176.693 176.600 -0.927 0.000 0.987 113 K CA 1.215 57.206 56.287 -0.492 0.000 1.048 113 K CB -0.135 32.066 32.500 -0.497 0.000 0.879 113 K HN 0.760 nan 8.250 nan 0.000 0.491 114 G N 2.020 110.301 108.800 -0.866 0.000 2.184 114 G HA2 -0.256 3.704 3.960 0.000 0.000 0.264 114 G HA3 -0.256 3.704 3.960 0.000 0.000 0.264 114 G C 0.145 174.738 174.900 -0.512 0.000 0.975 114 G CA 0.210 44.686 45.100 -1.040 0.000 0.642 114 G HN 0.539 nan 8.290 nan 0.000 0.536 115 V N 0.991 120.702 119.914 -0.339 0.000 2.843 115 V HA 0.379 4.499 4.120 0.000 0.000 0.305 115 V C 1.068 177.117 176.094 -0.076 0.000 1.065 115 V CA 0.341 62.549 62.300 -0.153 0.000 1.116 115 V CB 1.386 33.140 31.823 -0.115 0.000 0.968 115 V HN 0.310 nan 8.190 nan 0.000 0.487 116 I N 5.228 125.751 120.570 -0.078 0.000 2.362 116 I HA 0.382 4.552 4.170 0.000 0.000 0.289 116 I C -0.547 175.501 176.117 -0.115 0.000 0.994 116 I CA -0.266 60.966 61.300 -0.114 0.000 1.158 116 I CB 1.302 39.121 38.000 -0.302 0.000 1.315 116 I HN 0.336 nan 8.210 nan 0.000 0.451 117 L N 6.458 127.640 121.223 -0.068 0.000 2.301 117 L HA 0.417 4.757 4.340 0.000 0.000 0.278 117 L C 0.079 176.919 176.870 -0.050 0.000 1.022 117 L CA -0.453 54.356 54.840 -0.053 0.000 0.854 117 L CB 0.731 42.774 42.059 -0.027 0.000 1.226 117 L HN 0.578 nan 8.230 nan 0.000 0.429 118 N N 0.994 119.660 118.700 -0.057 0.000 2.379 118 N HA 0.208 4.948 4.740 0.000 0.000 0.260 118 N C -0.183 175.321 175.510 -0.010 0.000 1.254 118 N CA -0.263 52.767 53.050 -0.033 0.000 0.958 118 N CB 1.022 39.502 38.487 -0.010 0.000 1.208 118 N HN 0.379 nan 8.380 nan 0.000 0.532 119 T N 1.468 116.021 114.554 -0.003 0.000 2.905 119 T HA -0.010 4.340 4.350 0.000 0.000 0.299 119 T C 0.649 175.369 174.700 0.033 0.000 1.024 119 T CA 0.656 62.758 62.100 0.003 0.000 1.151 119 T CB -0.159 68.712 68.868 0.005 0.000 0.987 119 T HN 0.537 nan 8.240 nan 0.000 0.535 120 S N 0.779 116.516 115.700 0.062 0.000 3.380 120 S HA -0.198 4.272 4.470 0.000 0.000 0.300 120 S C 0.781 175.403 174.600 0.037 0.000 1.255 120 S CA 0.830 59.074 58.200 0.073 0.000 0.963 120 S CB -1.866 61.375 63.200 0.068 0.000 1.106 120 S HN 1.138 nan 8.310 nan 0.000 0.629 121 S N 0.049 115.762 115.700 0.022 0.000 2.593 121 S HA 0.631 5.101 4.470 0.000 0.000 0.269 121 S C 0.025 174.631 174.600 0.011 0.000 1.334 121 S CA -0.543 57.660 58.200 0.006 0.000 1.015 121 S CB 1.612 64.806 63.200 -0.010 0.000 0.912 121 S HN 0.398 nan 8.310 nan 0.000 0.541 122 V N 2.537 122.453 119.914 0.003 0.000 2.577 122 V HA 0.426 4.546 4.120 0.000 0.000 0.303 122 V C -0.916 175.176 176.094 -0.004 0.000 1.042 122 V CA -0.774 61.530 62.300 0.007 0.000 0.872 122 V CB 1.660 33.489 31.823 0.010 0.000 0.998 122 V HN 0.827 nan 8.190 nan 0.000 0.423 123 I N 3.890 124.459 120.570 -0.001 0.000 2.390 123 I HA 0.454 4.624 4.170 0.000 0.000 0.283 123 I C 0.603 176.717 176.117 -0.004 0.000 1.016 123 I CA -0.393 60.900 61.300 -0.012 0.000 1.151 123 I CB 1.180 39.172 38.000 -0.013 0.000 1.293 123 I HN 0.694 nan 8.210 nan 0.000 0.458 124 E N 3.771 123.961 120.200 -0.017 0.000 2.405 124 E HA 0.148 4.498 4.350 0.000 0.000 0.253 124 E C -0.149 176.441 176.600 -0.017 0.000 1.257 124 E CA -0.587 55.816 56.400 0.006 0.000 0.960 124 E CB 0.555 30.257 29.700 0.003 0.000 1.077 124 E HN 0.608 nan 8.360 nan 0.000 0.512 125 H N -0.387 118.680 119.070 -0.005 0.000 2.972 125 H HA 0.025 4.582 4.556 0.000 0.000 0.343 125 H C -0.207 175.117 175.328 -0.006 0.000 1.054 125 H CA 0.491 56.537 56.048 -0.005 0.000 1.412 125 H CB 0.262 30.021 29.762 -0.004 0.000 1.385 125 H HN 0.617 nan 8.280 nan 0.000 0.600 126 E N -0.540 119.655 120.200 -0.009 0.000 3.496 126 E HA -0.275 4.075 4.350 0.000 0.000 0.300 126 E C -0.429 176.119 176.600 -0.086 0.000 0.877 126 E CA 0.552 56.927 56.400 -0.042 0.000 1.050 126 E CB -1.709 27.975 29.700 -0.027 0.000 1.532 126 E HN 0.621 nan 8.360 nan 0.000 0.447 127 C N 0.343 119.588 119.300 -0.091 0.000 2.656 127 C HA 0.344 4.804 4.460 0.000 0.000 0.391 127 C C 0.893 175.856 174.990 -0.046 0.000 1.300 127 C CA -0.456 58.517 59.018 -0.076 0.000 2.302 127 C CB 0.500 28.198 27.740 -0.069 0.000 2.655 127 C HN 0.168 nan 8.230 nan 0.000 0.656 128 V N 4.402 124.291 119.914 -0.042 0.000 2.483 128 V HA 0.399 4.519 4.120 0.000 0.000 0.297 128 V C -0.428 175.648 176.094 -0.031 0.000 1.027 128 V CA -0.297 61.984 62.300 -0.031 0.000 0.855 128 V CB 1.366 33.174 31.823 -0.025 0.000 0.995 128 V HN 0.573 nan 8.190 nan 0.000 0.424 129 I N 4.350 124.901 120.570 -0.031 0.000 2.328 129 I HA 0.424 4.594 4.170 0.000 0.000 0.287 129 I C 1.031 177.128 176.117 -0.034 0.000 1.012 129 I CA -0.078 61.203 61.300 -0.031 0.000 1.195 129 I CB 1.069 39.049 38.000 -0.034 0.000 1.350 129 I HN 0.690 nan 8.210 nan 0.000 0.464 130 G N 5.401 114.189 108.800 -0.019 0.000 2.544 130 G HA2 0.189 4.149 3.960 0.000 0.000 0.242 130 G HA3 0.189 4.149 3.960 0.000 0.000 0.242 130 G C 0.250 175.133 174.900 -0.028 0.000 1.247 130 G CA -0.464 44.628 45.100 -0.014 0.000 0.840 130 G HN 0.783 nan 8.290 nan 0.000 0.578 131 E N -0.028 120.148 120.200 -0.040 0.000 2.534 131 E HA -0.010 4.340 4.350 0.000 0.000 0.264 131 E C -0.606 176.007 176.600 0.023 0.000 0.981 131 E CA -0.338 55.991 56.400 -0.117 0.000 0.948 131 E CB -0.085 29.580 29.700 -0.058 0.000 0.934 131 E HN 0.474 nan 8.360 nan 0.000 0.459 132 F N 0.407 120.312 119.950 -0.075 0.000 3.100 132 F HA -0.271 4.256 4.527 -0.000 0.000 0.283 132 F C 0.199 176.006 175.800 0.012 0.000 0.900 132 F CA 1.062 59.031 58.000 -0.051 0.000 1.010 132 F CB -2.071 36.886 39.000 -0.072 0.000 1.029 132 F HN 0.351 nan 8.300 nan 0.000 0.637 133 S N -1.466 114.292 115.700 0.095 0.000 2.632 133 S HA 0.405 4.875 4.470 0.000 0.000 0.271 133 S C -0.201 174.482 174.600 0.138 0.000 1.260 133 S CA -0.411 57.862 58.200 0.122 0.000 1.010 133 S CB 1.166 64.406 63.200 0.066 0.000 0.965 133 S HN 0.452 nan 8.310 nan 0.000 0.534 134 H N 0.556 119.663 119.070 0.061 0.000 2.800 134 H HA 0.558 5.114 4.556 -0.000 0.000 0.322 134 H C -1.519 173.744 175.328 -0.108 0.000 0.979 134 H CA -0.633 55.439 56.048 0.039 0.000 1.277 134 H CB 0.532 30.407 29.762 0.189 0.000 1.484 134 H HN 0.294 nan 8.280 nan 0.000 0.512 135 V N 5.185 125.124 119.914 0.041 0.000 2.328 135 V HA 0.216 4.336 4.120 0.000 0.000 0.278 135 V C 0.209 176.303 176.094 -0.001 0.000 1.021 135 V CA -0.520 61.762 62.300 -0.030 0.000 0.838 135 V CB 0.995 32.791 31.823 -0.045 0.000 0.999 135 V HN 0.832 nan 8.190 nan 0.000 0.447 136 S N 3.028 118.704 115.700 -0.041 0.000 2.634 136 S HA 0.393 4.863 4.470 0.000 0.000 0.261 136 S C 0.347 174.952 174.600 0.008 0.000 1.271 136 S CA -0.578 57.639 58.200 0.028 0.000 0.985 136 S CB 1.514 64.668 63.200 -0.075 0.000 0.968 136 S HN 0.885 nan 8.310 nan 0.000 0.568 137 V N 0.166 120.107 119.914 0.044 0.000 2.694 137 V HA 0.468 4.588 4.120 0.000 0.000 0.306 137 V C 1.305 177.409 176.094 0.017 0.000 1.054 137 V CA 0.204 62.523 62.300 0.033 0.000 1.161 137 V CB -0.736 31.117 31.823 0.050 0.000 0.916 137 V HN 1.362 nan 8.190 nan 0.000 0.490 138 G N 2.243 111.051 108.800 0.014 0.000 2.189 138 G HA2 -0.106 3.854 3.960 0.000 0.000 0.267 138 G HA3 -0.106 3.854 3.960 0.000 0.000 0.267 138 G C 0.548 175.445 174.900 -0.006 0.000 0.975 138 G CA 0.332 45.437 45.100 0.008 0.000 0.644 138 G HN 2.264 nan 8.290 nan 0.000 0.537 139 A N -0.051 122.757 122.820 -0.020 0.000 2.425 139 A HA 0.646 4.967 4.320 0.000 0.000 0.249 139 A C 0.450 178.017 177.584 -0.029 0.000 1.084 139 A CA 0.483 52.498 52.037 -0.037 0.000 0.781 139 A CB 0.431 19.388 19.000 -0.072 0.000 1.019 139 A HN 0.441 nan 8.150 nan 0.000 0.490 140 K N 1.179 121.561 120.400 -0.029 0.000 2.443 140 K HA 0.462 4.782 4.320 0.000 0.000 0.252 140 K C -1.715 174.866 176.600 -0.032 0.000 0.933 140 K CA -0.425 55.847 56.287 -0.024 0.000 0.792 140 K CB 2.040 34.531 32.500 -0.014 0.000 1.185 140 K HN 0.629 nan 8.250 nan 0.000 0.425 141 C N 2.837 122.116 119.300 -0.035 0.000 2.281 141 C HA 0.576 5.037 4.460 0.000 0.000 0.323 141 C C 0.899 175.860 174.990 -0.049 0.000 1.270 141 C CA -0.585 58.405 59.018 -0.046 0.000 1.559 141 C CB 0.183 27.892 27.740 -0.050 0.000 2.239 141 C HN 0.949 nan 8.230 nan 0.000 0.488 142 A N 3.006 125.794 122.820 -0.054 0.000 2.262 142 A HA 0.642 4.962 4.320 0.000 0.000 0.273 142 A C 0.858 178.374 177.584 -0.114 0.000 1.202 142 A CA 0.272 52.274 52.037 -0.057 0.000 0.811 142 A CB -0.304 18.670 19.000 -0.043 0.000 1.159 142 A HN 1.146 nan 8.150 nan 0.000 0.505 143 G N -1.054 107.651 108.800 -0.159 0.000 2.414 143 G HA2 0.323 4.283 3.960 0.000 0.000 0.236 143 G HA3 0.323 4.283 3.960 0.000 0.000 0.236 143 G C 0.423 175.130 174.900 -0.322 0.000 1.293 143 G CA 0.832 45.678 45.100 -0.424 0.000 0.869 143 G HN 1.546 nan 8.290 nan 0.000 0.556 144 N N -0.514 117.967 118.700 -0.364 0.000 2.747 144 N HA -0.208 4.532 4.740 0.000 0.000 0.249 144 N C -0.144 175.293 175.510 -0.121 0.000 1.107 144 N CA 0.894 53.827 53.050 -0.195 0.000 0.707 144 N CB -1.109 37.294 38.487 -0.140 0.000 1.054 144 N HN 0.393 nan 8.380 nan 0.000 0.555 145 V N 1.039 120.883 119.914 -0.118 0.000 2.465 145 V HA 0.349 4.469 4.120 0.000 0.000 0.279 145 V C 0.325 176.378 176.094 -0.067 0.000 1.045 145 V CA -0.354 61.895 62.300 -0.085 0.000 0.938 145 V CB 1.691 33.465 31.823 -0.082 0.000 0.986 145 V HN 0.054 nan 8.190 nan 0.000 0.467 146 K N 5.603 125.970 120.400 -0.055 0.000 2.367 146 K HA 0.524 4.844 4.320 0.000 0.000 0.263 146 K C -0.968 175.611 176.600 -0.035 0.000 1.000 146 K CA -0.567 55.696 56.287 -0.040 0.000 0.891 146 K CB 1.673 34.154 32.500 -0.031 0.000 1.117 146 K HN 0.333 nan 8.250 nan 0.000 0.443 147 I N 2.221 122.774 120.570 -0.028 0.000 2.336 147 I HA 0.226 4.397 4.170 0.000 0.000 0.292 147 I C 1.262 177.379 176.117 0.001 0.000 0.991 147 I CA -0.561 60.730 61.300 -0.016 0.000 1.227 147 I CB 0.887 38.878 38.000 -0.016 0.000 1.366 147 I HN 0.577 nan 8.210 nan 0.000 0.466 148 G N 4.396 113.205 108.800 0.015 0.000 2.684 148 G HA2 0.383 4.343 3.960 0.000 0.000 0.255 148 G HA3 0.383 4.343 3.960 0.000 0.000 0.255 148 G C 0.249 175.173 174.900 0.040 0.000 1.219 148 G CA -0.354 44.763 45.100 0.028 0.000 0.901 148 G HN 0.783 nan 8.290 nan 0.000 0.548 149 K N -0.065 120.363 120.400 0.047 0.000 2.414 149 K HA 0.225 4.545 4.320 0.000 0.000 0.272 149 K C 0.988 177.641 176.600 0.089 0.000 0.993 149 K CA 0.325 56.654 56.287 0.069 0.000 0.964 149 K CB -0.286 32.257 32.500 0.072 0.000 0.925 149 K HN 0.915 nan 8.250 nan 0.000 0.487 150 N N -1.391 117.383 118.700 0.123 0.000 2.735 150 N HA -0.161 4.579 4.740 0.000 0.000 0.248 150 N C -0.453 175.136 175.510 0.132 0.000 1.083 150 N CA 0.895 54.024 53.050 0.131 0.000 0.703 150 N CB -2.453 36.087 38.487 0.088 0.000 1.005 150 N HN 0.657 nan 8.380 nan 0.000 0.550 151 C N 0.196 119.577 119.300 0.136 0.000 2.382 151 C HA 0.696 5.156 4.460 0.000 0.000 0.363 151 C C 0.710 175.833 174.990 0.222 0.000 1.213 151 C CA -0.703 58.408 59.018 0.155 0.000 2.363 151 C CB 0.560 28.365 27.740 0.108 0.000 2.397 151 C HN 0.394 nan 8.230 nan 0.000 0.573 152 F N 2.335 122.323 119.950 0.063 0.000 2.518 152 F HA 0.683 5.210 4.527 -0.000 0.000 0.323 152 F C -1.090 174.738 175.800 0.046 0.000 1.129 152 F CA -0.696 57.328 58.000 0.040 0.000 0.920 152 F CB 0.613 39.594 39.000 -0.032 0.000 1.160 152 F HN 0.365 nan 8.300 nan 0.000 0.440 153 L N 6.674 127.555 121.223 -0.570 0.000 2.298 153 L HA 0.558 4.898 4.340 0.000 0.000 0.284 153 L C 0.726 177.139 176.870 -0.761 0.000 1.013 153 L CA -0.975 53.611 54.840 -0.424 0.000 0.824 153 L CB 1.269 43.205 42.059 -0.206 0.000 1.221 153 L HN 0.825 nan 8.230 nan 0.000 0.418 154 G N 3.038 111.560 108.800 -0.464 0.000 2.667 154 G HA2 0.383 4.343 3.960 0.000 0.000 0.250 154 G HA3 0.383 4.343 3.960 0.000 0.000 0.250 154 G C 0.125 174.945 174.900 -0.133 0.000 1.212 154 G CA -0.698 44.248 45.100 -0.257 0.000 0.874 154 G HN 0.516 nan 8.290 nan 0.000 0.561 155 I N 0.899 121.460 120.570 -0.015 0.000 2.826 155 I HA -0.152 4.018 4.170 0.000 0.000 0.295 155 I C 0.613 176.735 176.117 0.007 0.000 1.213 155 I CA 0.343 61.650 61.300 0.011 0.000 1.436 155 I CB 0.207 38.240 38.000 0.055 0.000 1.348 155 I HN 0.530 nan 8.210 nan 0.000 0.570 156 N N 2.152 120.852 118.700 -0.000 0.000 2.708 156 N HA -0.184 4.556 4.740 0.000 0.000 0.251 156 N C 0.125 175.633 175.510 -0.004 0.000 1.123 156 N CA 1.166 54.217 53.050 0.002 0.000 0.739 156 N CB -1.183 37.311 38.487 0.012 0.000 1.113 156 N HN 0.826 nan 8.380 nan 0.000 0.561 157 S N -0.796 114.893 115.700 -0.018 0.000 2.624 157 S HA 0.712 5.182 4.470 0.000 0.000 0.263 157 S C 0.818 175.402 174.600 -0.025 0.000 1.287 157 S CA -0.049 58.140 58.200 -0.018 0.000 0.990 157 S CB 2.357 65.540 63.200 -0.029 0.000 0.950 157 S HN 0.721 nan 8.310 nan 0.000 0.561 158 C N -0.993 118.292 119.300 -0.025 0.000 3.288 158 C HA 0.857 5.317 4.460 0.000 0.000 0.318 158 C C -1.060 173.904 174.990 -0.043 0.000 1.356 158 C CA -0.791 58.208 59.018 -0.032 0.000 1.359 158 C CB 0.565 28.291 27.740 -0.023 0.000 1.688 158 C HN 0.779 nan 8.230 nan 0.000 0.467 159 V N 2.420 122.304 119.914 -0.050 0.000 2.483 159 V HA 0.491 4.611 4.120 0.000 0.000 0.297 159 V C -0.221 175.839 176.094 -0.057 0.000 1.027 159 V CA -0.241 62.020 62.300 -0.065 0.000 0.855 159 V CB 1.240 33.017 31.823 -0.076 0.000 0.995 159 V HN 0.864 nan 8.190 nan 0.000 0.424 160 L N 6.983 128.172 121.223 -0.056 0.000 2.472 160 L HA 0.412 4.752 4.340 0.000 0.000 0.260 160 L C -2.061 174.779 176.870 -0.050 0.000 1.209 160 L CA -1.236 53.578 54.840 -0.044 0.000 0.817 160 L CB -0.041 41.995 42.059 -0.038 0.000 1.106 160 L HN 0.414 nan 8.230 nan 0.000 0.479 161 P HA 0.089 nan 4.420 nan 0.000 0.267 161 P C -0.379 176.891 177.300 -0.050 0.000 1.200 161 P CA 0.291 63.362 63.100 -0.049 0.000 0.772 161 P CB 0.150 31.834 31.700 -0.027 0.000 0.855 162 N N -1.522 117.140 118.700 -0.063 0.000 2.850 162 N HA -0.174 4.566 4.740 0.000 0.000 0.249 162 N C -0.711 174.769 175.510 -0.051 0.000 1.060 162 N CA 0.143 53.161 53.050 -0.052 0.000 0.825 162 N CB -1.800 36.667 38.487 -0.033 0.000 1.132 162 N HN 0.298 nan 8.380 nan 0.000 0.564 163 L N 0.219 121.405 121.223 -0.062 0.000 2.343 163 L HA 0.584 4.924 4.340 0.000 0.000 0.275 163 L C 0.279 177.108 176.870 -0.068 0.000 1.056 163 L CA -0.586 54.214 54.840 -0.067 0.000 0.804 163 L CB 1.669 43.678 42.059 -0.085 0.000 1.203 163 L HN -0.029 nan 8.230 nan 0.000 0.440 164 S N 2.355 118.016 115.700 -0.065 0.000 2.501 164 S HA 0.633 5.103 4.470 0.000 0.000 0.301 164 S C -0.856 173.701 174.600 -0.072 0.000 1.096 164 S CA -0.491 57.676 58.200 -0.056 0.000 1.063 164 S CB 2.012 65.191 63.200 -0.034 0.000 1.042 164 S HN 0.350 nan 8.310 nan 0.000 0.494 165 L N 3.258 124.445 121.223 -0.060 0.000 2.325 165 L HA 0.785 5.125 4.340 0.000 0.000 0.281 165 L C 0.083 176.957 176.870 0.006 0.000 1.004 165 L CA -0.364 54.441 54.840 -0.058 0.000 0.823 165 L CB 0.882 42.900 42.059 -0.070 0.000 1.236 165 L HN 0.756 nan 8.230 nan 0.000 0.415 166 A N 3.305 126.151 122.820 0.043 0.000 2.406 166 A HA 0.302 4.622 4.320 0.000 0.000 0.243 166 A C -0.220 177.406 177.584 0.071 0.000 1.082 166 A CA -0.418 51.654 52.037 0.059 0.000 0.786 166 A CB -0.131 18.915 19.000 0.077 0.000 1.029 166 A HN 0.774 nan 8.150 nan 0.000 0.495 167 D N 0.983 121.417 120.400 0.056 0.000 2.601 167 D HA 0.151 4.791 4.640 0.000 0.000 0.229 167 D C 0.051 176.394 176.300 0.072 0.000 1.140 167 D CA 1.602 55.637 54.000 0.058 0.000 0.862 167 D CB 0.164 40.990 40.800 0.044 0.000 1.192 167 D HN 0.522 nan 8.370 nan 0.000 0.480 168 D N -0.232 120.215 120.400 0.078 0.000 3.091 168 D HA -0.149 4.491 4.640 0.000 0.000 0.216 168 D C -0.523 175.832 176.300 0.092 0.000 1.129 168 D CA 0.745 54.789 54.000 0.072 0.000 0.913 168 D CB -1.289 39.538 40.800 0.046 0.000 1.101 168 D HN 0.193 nan 8.370 nan 0.000 0.426 169 S N -0.429 115.352 115.700 0.134 0.000 2.687 169 S HA 0.757 5.227 4.470 0.000 0.000 0.283 169 S C 0.579 175.308 174.600 0.216 0.000 1.170 169 S CA -0.530 57.787 58.200 0.194 0.000 1.008 169 S CB 1.917 65.297 63.200 0.300 0.000 1.026 169 S HN 0.151 nan 8.310 nan 0.000 0.541 170 I N 2.068 122.785 120.570 0.245 0.000 2.466 170 I HA 0.378 4.548 4.170 0.000 0.000 0.289 170 I C -1.331 174.994 176.117 0.347 0.000 1.026 170 I CA -0.685 60.783 61.300 0.281 0.000 1.078 170 I CB 1.724 39.815 38.000 0.151 0.000 1.249 170 I HN 0.309 nan 8.210 nan 0.000 0.429 171 L N 6.279 127.698 121.223 0.326 0.000 2.305 171 L HA 0.720 5.060 4.340 0.000 0.000 0.284 171 L C 0.437 177.450 176.870 0.238 0.000 1.013 171 L CA 0.111 55.104 54.840 0.255 0.000 0.819 171 L CB 1.308 43.440 42.059 0.121 0.000 1.227 171 L HN 0.638 nan 8.230 nan 0.000 0.417 172 G N 3.017 111.942 108.800 0.209 0.000 2.667 172 G HA2 0.379 4.339 3.960 0.000 0.000 0.250 172 G HA3 0.379 4.339 3.960 0.000 0.000 0.250 172 G C 0.151 175.140 174.900 0.149 0.000 1.212 172 G CA -0.249 44.966 45.100 0.192 0.000 0.874 172 G HN 1.010 nan 8.290 nan 0.000 0.561 173 G N -1.420 107.470 108.800 0.150 0.000 2.225 173 G HA2 0.493 4.453 3.960 0.000 0.000 0.245 173 G HA3 0.493 4.453 3.960 0.000 0.000 0.245 173 G C 1.315 176.255 174.900 0.066 0.000 1.249 173 G CA 0.751 45.911 45.100 0.100 0.000 0.919 173 G HN 2.008 nan 8.290 nan 0.000 0.486 174 G N 0.692 109.519 108.800 0.045 0.000 2.168 174 G HA2 0.111 4.071 3.960 0.000 0.000 0.263 174 G HA3 0.111 4.071 3.960 0.000 0.000 0.263 174 G C 0.695 175.614 174.900 0.032 0.000 0.977 174 G CA 0.758 45.878 45.100 0.033 0.000 0.659 174 G HN 1.935 nan 8.290 nan 0.000 0.533 175 A N -0.441 122.404 122.820 0.041 0.000 2.302 175 A HA 0.772 5.092 4.320 0.000 0.000 0.285 175 A C 0.425 178.023 177.584 0.024 0.000 1.105 175 A CA 0.707 52.771 52.037 0.046 0.000 0.816 175 A CB 0.861 19.909 19.000 0.080 0.000 1.067 175 A HN 0.690 nan 8.150 nan 0.000 0.489 176 T N 2.583 117.148 114.554 0.018 0.000 2.842 176 T HA 0.389 4.739 4.350 0.000 0.000 0.308 176 T C -0.473 174.215 174.700 -0.021 0.000 1.041 176 T CA -0.148 61.950 62.100 -0.004 0.000 0.964 176 T CB 0.389 69.256 68.868 -0.002 0.000 0.972 176 T HN 0.504 nan 8.240 nan 0.000 0.460 177 L N 5.702 126.891 121.223 -0.056 0.000 2.360 177 L HA 0.373 4.713 4.340 0.000 0.000 0.276 177 L C 1.017 177.830 176.870 -0.096 0.000 1.121 177 L CA 0.404 55.173 54.840 -0.117 0.000 0.845 177 L CB 0.775 42.715 42.059 -0.198 0.000 1.143 177 L HN 0.557 nan 8.230 nan 0.000 0.452 178 V N 0.242 120.102 119.914 -0.090 0.000 3.548 178 V HA 0.552 4.672 4.120 0.000 0.000 0.279 178 V C 0.468 176.525 176.094 -0.061 0.000 1.446 178 V CA 0.574 62.839 62.300 -0.058 0.000 1.023 178 V CB -0.709 31.097 31.823 -0.028 0.000 0.820 178 V HN 0.648 nan 8.190 nan 0.000 0.438 179 K N 0.398 120.745 120.400 -0.089 0.000 2.435 179 K HA 0.646 4.966 4.320 0.000 0.000 0.251 179 K C -0.471 176.066 176.600 -0.105 0.000 0.954 179 K CA -0.644 55.600 56.287 -0.072 0.000 0.820 179 K CB 0.529 33.007 32.500 -0.038 0.000 1.292 179 K HN 0.409 nan 8.250 nan 0.000 0.436 180 N N 1.912 120.570 118.700 -0.070 0.000 2.407 180 N HA 0.067 4.808 4.740 0.000 0.000 0.250 180 N C -0.691 174.781 175.510 -0.063 0.000 1.236 180 N CA 0.423 53.433 53.050 -0.067 0.000 0.879 180 N CB 0.477 38.942 38.487 -0.036 0.000 1.088 180 N HN 0.496 nan 8.380 nan 0.000 0.450 181 Q N 1.136 120.893 119.800 -0.071 0.000 2.464 181 Q HA 0.174 4.514 4.340 0.000 0.000 0.256 181 Q C -0.099 175.918 176.000 0.028 0.000 1.020 181 Q CA -0.183 55.611 55.803 -0.014 0.000 0.716 181 Q CB 1.137 29.825 28.738 -0.083 0.000 1.230 181 Q HN 0.835 nan 8.270 nan 0.000 0.494 182 D N 1.234 121.658 120.400 0.040 0.000 2.323 182 D HA 0.105 4.745 4.640 0.000 0.000 0.209 182 D C 0.642 176.974 176.300 0.053 0.000 0.973 182 D CA 1.451 55.473 54.000 0.036 0.000 0.874 182 D CB 0.437 41.253 40.800 0.026 0.000 0.930 182 D HN 0.591 nan 8.370 nan 0.000 0.521 183 E N -0.737 119.512 120.200 0.081 0.000 2.207 183 E HA 0.633 4.983 4.350 0.000 0.000 0.270 183 E C 0.297 176.971 176.600 0.124 0.000 0.927 183 E CA -0.204 56.245 56.400 0.082 0.000 0.799 183 E CB 0.451 30.190 29.700 0.065 0.000 1.172 183 E HN 0.877 nan 8.360 nan 0.000 0.404 184 K N -0.134 120.321 120.400 0.091 0.000 2.561 184 K HA 0.536 4.856 4.320 0.000 0.000 0.280 184 K C 0.760 177.403 176.600 0.073 0.000 0.975 184 K CA 0.520 56.867 56.287 0.099 0.000 1.024 184 K CB 0.264 32.795 32.500 0.051 0.000 0.883 184 K HN 1.801 nan 8.250 nan 0.000 0.496 185 G N -1.088 107.752 108.800 0.067 0.000 2.550 185 G HA2 0.516 4.476 3.960 0.000 0.000 0.293 185 G HA3 0.516 4.476 3.960 0.000 0.000 0.293 185 G C -1.721 172.913 174.900 -0.443 0.000 1.402 185 G CA -0.116 44.812 45.100 -0.286 0.000 0.784 185 G HN 0.938 nan 8.290 nan 0.000 0.482 186 V N 0.408 119.887 119.914 -0.725 0.000 2.444 186 V HA 0.647 4.767 4.120 0.000 0.000 0.294 186 V C -1.287 174.397 176.094 -0.683 0.000 1.022 186 V CA -0.499 61.528 62.300 -0.455 0.000 0.850 186 V CB 1.051 32.740 31.823 -0.222 0.000 0.992 186 V HN 0.515 nan 8.190 nan 0.000 0.426 187 F N 4.685 124.656 119.950 0.035 0.000 2.460 187 F HA 0.651 5.178 4.527 0.000 0.000 0.341 187 F C 0.094 175.915 175.800 0.036 0.000 1.130 187 F CA -0.955 57.063 58.000 0.030 0.000 0.962 187 F CB 1.940 40.957 39.000 0.028 0.000 1.171 187 F HN 0.370 nan 8.300 nan 0.000 0.436 188 V N 0.447 120.447 119.914 0.145 0.000 2.630 188 V HA 1.022 5.142 4.120 0.000 0.000 0.305 188 V C 0.194 176.343 176.094 0.092 0.000 1.046 188 V CA -0.463 61.893 62.300 0.094 0.000 0.934 188 V CB 1.124 32.973 31.823 0.044 0.000 1.003 188 V HN 0.787 nan 8.190 nan 0.000 0.451 189 G N 1.650 110.495 108.800 0.076 0.000 2.606 189 G HA2 0.602 4.562 3.960 0.000 0.000 0.262 189 G HA3 0.602 4.562 3.960 0.000 0.000 0.262 189 G C -0.755 174.172 174.900 0.044 0.000 1.394 189 G CA -0.757 44.379 45.100 0.059 0.000 1.044 189 G HN 0.989 nan 8.290 nan 0.000 0.553 190 V N 2.160 122.095 119.914 0.036 0.000 2.417 190 V HA 0.415 4.535 4.120 0.000 0.000 0.291 190 V C -1.620 174.490 176.094 0.026 0.000 1.024 190 V CA -0.998 61.319 62.300 0.028 0.000 0.861 190 V CB 1.179 33.017 31.823 0.024 0.000 0.985 190 V HN 0.706 nan 8.190 nan 0.000 0.436 191 P HA 0.479 nan 4.420 nan 0.000 0.277 191 P C -0.413 176.898 177.300 0.018 0.000 1.240 191 P CA -0.330 62.783 63.100 0.021 0.000 0.798 191 P CB 1.165 32.876 31.700 0.018 0.000 0.979 192 A N 1.445 124.275 122.820 0.018 0.000 2.546 192 A HA 0.462 4.782 4.320 0.000 0.000 0.243 192 A C 0.679 178.270 177.584 0.013 0.000 1.063 192 A CA 0.091 52.137 52.037 0.015 0.000 0.757 192 A CB -0.685 18.324 19.000 0.015 0.000 0.991 192 A HN 0.822 nan 8.150 nan 0.000 0.503 193 K N 3.030 123.437 120.400 0.011 0.000 2.235 193 K HA 0.521 4.841 4.320 0.000 0.000 0.266 193 K C 0.140 176.745 176.600 0.008 0.000 0.980 193 K CA -0.660 55.632 56.287 0.009 0.000 0.849 193 K CB 0.682 33.187 32.500 0.009 0.000 1.098 193 K HN 0.955 nan 8.250 nan 0.000 0.445 194 R N 1.612 122.117 120.500 0.007 0.000 2.449 194 R HA 0.538 4.878 4.340 0.000 0.000 0.296 194 R C 0.231 176.534 176.300 0.006 0.000 1.047 194 R CA 0.651 56.754 56.100 0.006 0.000 1.018 194 R CB 0.221 30.525 30.300 0.006 0.000 0.962 194 R HN 0.806 nan 8.270 nan 0.000 0.428 195 M N 0.000 119.603 119.600 0.005 0.000 2.572 195 M HA 0.000 4.480 4.480 0.000 0.000 0.227 195 M CA 0.000 55.303 55.300 0.005 0.000 0.988 195 M CB 0.000 32.603 32.600 0.005 0.000 1.302 195 M HN 0.000 nan 8.290 nan 0.000 0.411