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 3m22_1_B DATA FIRST_RESID 3 DATA SEQUENCE ELIKENMHMK LYMEGTVNNH HFKCTSEGEG KPYEGTQTMR IKVVEGGPLP DATA SEQUENCE FAFDILATSF XXXSRTFINH TQGIPDFFKQ SFPEGFTWER VTTYEDGGVL DATA SEQUENCE TATQDTSLQD GCLIYNVKIR GVNFPSNGPV MQKKTLGWEA NTEMLYPADG DATA SEQUENCE GLEGRSDMAL KLVGGGHLIC NFKTTYRSKK PAKNLKMPGV YYVDHRLERI DATA SEQUENCE KEADKETYVE QHEVAVARYC DLPSKL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.617 176.600 0.028 0.000 1.382 3 E CA 0.000 56.420 56.400 0.033 0.000 0.976 3 E CB 0.000 29.725 29.700 0.042 0.000 0.812 4 L N 0.822 122.058 121.223 0.022 0.000 2.265 4 L HA 0.140 4.482 4.340 0.003 0.000 0.215 4 L C 0.812 177.627 176.870 -0.091 0.000 1.117 4 L CA 0.869 55.690 54.840 -0.032 0.000 0.782 4 L CB -0.278 41.763 42.059 -0.031 0.000 0.914 4 L HN 0.282 nan 8.230 nan 0.000 0.441 5 I N 0.650 121.205 120.570 -0.024 0.000 2.355 5 I HA 0.274 4.446 4.170 0.003 0.000 0.288 5 I C 0.075 176.293 176.117 0.168 0.000 0.999 5 I CA -0.504 60.778 61.300 -0.031 0.000 1.163 5 I CB 1.090 39.026 38.000 -0.108 0.000 1.316 5 I HN 0.002 nan 8.210 nan 0.000 0.454 6 K N 4.124 124.592 120.400 0.114 0.000 2.177 6 K HA 0.304 4.626 4.320 0.003 0.000 0.238 6 K C 0.761 177.509 176.600 0.246 0.000 1.015 6 K CA -0.730 55.650 56.287 0.154 0.000 0.922 6 K CB 1.240 33.786 32.500 0.075 0.000 1.127 6 K HN 0.307 nan 8.250 nan 0.000 0.469 7 E N 0.428 120.727 120.200 0.165 0.000 2.331 7 E HA -0.136 4.216 4.350 0.003 0.000 0.199 7 E C -0.542 176.147 176.600 0.149 0.000 1.008 7 E CA 1.124 57.627 56.400 0.173 0.000 0.843 7 E CB 0.040 29.785 29.700 0.075 0.000 0.761 7 E HN 0.391 nan 8.360 nan 0.000 0.507 8 N N -0.584 118.181 118.700 0.108 0.000 2.454 8 N HA 0.280 5.022 4.740 0.003 0.000 0.291 8 N C -1.418 174.120 175.510 0.046 0.000 1.079 8 N CA -0.463 52.628 53.050 0.067 0.000 0.893 8 N CB 1.330 39.838 38.487 0.036 0.000 1.512 8 N HN -0.143 nan 8.380 nan 0.000 0.497 9 M N 1.852 121.485 119.600 0.054 0.000 2.457 9 M HA 0.375 4.857 4.480 0.003 0.000 0.300 9 M C -0.879 175.429 176.300 0.013 0.000 1.141 9 M CA -0.559 54.791 55.300 0.082 0.000 0.901 9 M CB 1.574 34.228 32.600 0.091 0.000 1.687 9 M HN 0.594 nan 8.290 nan 0.000 0.449 10 H N 2.212 121.353 119.070 0.118 0.000 2.559 10 H HA 0.843 5.401 4.556 0.003 0.000 0.343 10 H C 0.019 175.372 175.328 0.043 0.000 1.209 10 H CA -0.571 55.522 56.048 0.074 0.000 1.287 10 H CB 1.550 31.331 29.762 0.032 0.000 1.650 10 H HN 0.645 nan 8.280 nan 0.000 0.567 11 M N -0.548 119.111 119.600 0.099 0.000 2.603 11 M HA 0.584 5.066 4.480 0.003 0.000 0.275 11 M C -2.141 174.084 176.300 -0.126 0.000 1.226 11 M CA -0.899 54.345 55.300 -0.092 0.000 0.870 11 M CB 2.891 35.380 32.600 -0.186 0.000 1.716 11 M HN 0.477 nan 8.290 nan 0.000 0.482 12 K N 1.441 121.691 120.400 -0.250 0.000 2.477 12 K HA 0.847 5.169 4.320 0.003 0.000 0.255 12 K C -1.847 174.539 176.600 -0.357 0.000 0.952 12 K CA -0.942 55.191 56.287 -0.257 0.000 0.826 12 K CB 2.998 35.354 32.500 -0.239 0.000 1.331 12 K HN 0.599 nan 8.250 nan 0.000 0.437 13 L N 1.496 122.473 121.223 -0.410 0.000 2.422 13 L HA 0.551 4.893 4.340 0.003 0.000 0.264 13 L C -2.078 174.472 176.870 -0.533 0.000 0.984 13 L CA -0.738 53.940 54.840 -0.270 0.000 0.819 13 L CB 1.399 43.535 42.059 0.128 0.000 1.330 13 L HN 0.603 nan 8.230 nan 0.000 0.410 14 Y N 4.956 125.314 120.300 0.096 0.000 2.346 14 Y HA 0.707 5.259 4.550 0.003 0.000 0.332 14 Y C -0.099 175.808 175.900 0.011 0.000 0.985 14 Y CA -0.718 57.418 58.100 0.060 0.000 1.112 14 Y CB 1.996 40.472 38.460 0.028 0.000 1.170 14 Y HN 0.663 nan 8.280 nan 0.000 0.447 15 M N 5.097 124.775 119.600 0.130 0.000 2.204 15 M HA 0.478 4.960 4.480 0.003 0.000 0.293 15 M C -1.639 174.601 176.300 -0.100 0.000 0.994 15 M CA -0.347 54.953 55.300 -0.001 0.000 0.925 15 M CB 1.697 34.282 32.600 -0.025 0.000 1.577 15 M HN 0.867 nan 8.290 nan 0.000 0.439 16 E N 3.712 123.789 120.200 -0.205 0.000 2.277 16 E HA 0.948 5.300 4.350 0.003 0.000 0.266 16 E C -0.634 175.664 176.600 -0.504 0.000 0.901 16 E CA -1.126 55.039 56.400 -0.391 0.000 0.782 16 E CB 2.648 32.219 29.700 -0.214 0.000 1.228 16 E HN 0.841 nan 8.360 nan 0.000 0.424 17 G N 0.327 108.653 108.800 -0.789 0.000 2.340 17 G HA2 0.459 4.421 3.960 0.003 0.000 0.299 17 G HA3 0.459 4.421 3.960 0.003 0.000 0.299 17 G C -1.345 173.351 174.900 -0.340 0.000 1.291 17 G CA -0.127 44.690 45.100 -0.472 0.000 0.841 17 G HN 0.769 nan 8.290 nan 0.000 0.500 18 T N -2.131 112.387 114.554 -0.060 0.000 2.993 18 T HA 0.626 4.978 4.350 0.003 0.000 0.312 18 T C -1.424 173.272 174.700 -0.007 0.000 1.115 18 T CA -0.507 61.575 62.100 -0.030 0.000 1.027 18 T CB 1.752 70.304 68.868 -0.527 0.000 1.116 18 T HN 1.094 nan 8.240 nan 0.000 0.464 19 V N 4.448 124.333 119.914 -0.048 0.000 2.409 19 V HA 0.454 4.576 4.120 0.003 0.000 0.291 19 V C 0.024 176.055 176.094 -0.106 0.000 1.020 19 V CA -0.894 61.207 62.300 -0.331 0.000 0.848 19 V CB 0.845 31.898 31.823 -1.282 0.000 0.990 19 V HN 1.117 nan 8.190 nan 0.000 0.430 20 N N 4.636 123.323 118.700 -0.022 0.000 2.669 20 N HA -0.246 4.496 4.740 0.003 0.000 0.266 20 N C 0.633 176.193 175.510 0.083 0.000 1.024 20 N CA 1.262 54.347 53.050 0.059 0.000 0.766 20 N CB -1.225 37.314 38.487 0.087 0.000 0.898 20 N HN 1.004 nan 8.380 nan 0.000 0.548 21 N N -2.748 115.976 118.700 0.040 0.000 2.961 21 N HA -0.316 4.426 4.740 0.003 0.000 0.223 21 N C -0.278 175.279 175.510 0.079 0.000 0.866 21 N CA 1.310 54.387 53.050 0.045 0.000 1.030 21 N CB -0.788 37.757 38.487 0.096 0.000 1.037 21 N HN 0.710 nan 8.380 nan 0.000 0.608 22 H N 0.778 119.893 119.070 0.074 0.000 2.908 22 H HA 0.245 4.805 4.556 0.006 0.000 0.269 22 H C -0.256 175.234 175.328 0.270 0.000 1.303 22 H CA -0.296 55.874 56.048 0.203 0.000 1.341 22 H CB 0.034 29.965 29.762 0.281 0.000 1.519 22 H HN 0.164 nan 8.280 nan 0.000 0.505 23 H N 4.244 123.337 119.070 0.038 0.000 2.948 23 H HA 0.192 4.750 4.556 0.004 0.000 0.351 23 H C -0.382 175.086 175.328 0.233 0.000 1.079 23 H CA 1.410 57.509 56.048 0.085 0.000 1.407 23 H CB 0.219 29.956 29.762 -0.041 0.000 1.373 23 H HN 0.599 nan 8.280 nan 0.000 0.605 24 F N -1.593 118.482 119.950 0.209 0.000 2.719 24 F HA 0.593 5.124 4.527 0.006 0.000 0.309 24 F C -1.901 173.999 175.800 0.166 0.000 1.138 24 F CA -1.296 56.830 58.000 0.210 0.000 0.943 24 F CB 1.486 40.671 39.000 0.309 0.000 1.304 24 F HN 0.254 nan 8.300 nan 0.000 0.445 25 K N 1.964 122.457 120.400 0.154 0.000 2.426 25 K HA 0.773 5.095 4.320 0.003 0.000 0.251 25 K C -1.765 175.027 176.600 0.320 0.000 0.941 25 K CA -0.780 55.543 56.287 0.060 0.000 0.808 25 K CB 2.384 34.913 32.500 0.048 0.000 1.265 25 K HN 0.822 nan 8.250 nan 0.000 0.432 26 C N 0.912 120.406 119.300 0.324 0.000 2.779 26 C HA 0.702 5.164 4.460 0.003 0.000 0.314 26 C C -0.016 175.162 174.990 0.313 0.000 1.231 26 C CA -0.533 58.726 59.018 0.403 0.000 1.652 26 C CB 1.800 29.900 27.740 0.600 0.000 2.198 26 C HN 0.948 nan 8.230 nan 0.000 0.483 27 T N -0.444 114.288 114.554 0.297 0.000 2.916 27 T HA 0.915 5.267 4.350 0.003 0.000 0.292 27 T C -0.573 174.261 174.700 0.224 0.000 1.055 27 T CA -0.369 61.855 62.100 0.206 0.000 1.009 27 T CB 1.728 70.692 68.868 0.160 0.000 1.118 27 T HN 1.101 nan 8.240 nan 0.000 0.497 28 S N 0.114 115.895 115.700 0.134 0.000 2.656 28 S HA 0.852 5.324 4.470 0.003 0.000 0.273 28 S C -1.660 172.968 174.600 0.046 0.000 1.168 28 S CA -1.040 57.243 58.200 0.139 0.000 0.817 28 S CB 1.893 65.237 63.200 0.240 0.000 1.146 28 S HN 1.196 nan 8.310 nan 0.000 0.475 29 E N -0.662 119.575 120.200 0.062 0.000 2.412 29 E HA 0.806 5.158 4.350 0.003 0.000 0.279 29 E C -0.340 176.290 176.600 0.050 0.000 0.984 29 E CA -1.314 55.107 56.400 0.035 0.000 0.788 29 E CB 1.317 31.040 29.700 0.039 0.000 1.277 29 E HN 1.184 nan 8.360 nan 0.000 0.455 30 G N 0.394 109.218 108.800 0.041 0.000 2.495 30 G HA2 0.521 4.483 3.960 0.003 0.000 0.294 30 G HA3 0.521 4.483 3.960 0.003 0.000 0.294 30 G C -1.617 173.280 174.900 -0.005 0.000 1.397 30 G CA -0.789 44.320 45.100 0.014 0.000 0.790 30 G HN 0.441 nan 8.290 nan 0.000 0.486 31 E N -1.610 118.544 120.200 -0.076 0.000 2.378 31 E HA 0.853 5.205 4.350 0.003 0.000 0.265 31 E C 0.167 176.644 176.600 -0.204 0.000 0.932 31 E CA -0.158 56.151 56.400 -0.153 0.000 0.795 31 E CB 2.189 31.787 29.700 -0.171 0.000 1.296 31 E HN 1.282 nan 8.360 nan 0.000 0.438 32 G N -0.127 108.623 108.800 -0.083 0.000 2.356 32 G HA2 0.401 4.363 3.960 0.003 0.000 0.294 32 G HA3 0.401 4.363 3.960 0.003 0.000 0.294 32 G C -1.509 173.602 174.900 0.351 0.000 1.423 32 G CA -1.023 44.077 45.100 0.000 0.000 0.806 32 G HN 0.212 nan 8.290 nan 0.000 0.527 33 K N 1.695 122.291 120.400 0.326 0.000 2.354 33 K HA 0.282 4.604 4.320 0.003 0.000 0.257 33 K C -1.904 174.877 176.600 0.302 0.000 1.062 33 K CA -1.647 54.810 56.287 0.283 0.000 0.971 33 K CB 2.500 35.113 32.500 0.188 0.000 1.305 33 K HN 0.055 nan 8.250 nan 0.000 0.449 34 P HA -0.203 nan 4.420 nan 0.000 0.216 34 P C 0.534 177.689 177.300 -0.242 0.000 1.157 34 P CA 1.553 64.453 63.100 -0.332 0.000 0.880 34 P CB 0.064 31.329 31.700 -0.725 0.000 0.791 35 Y N -0.652 119.667 120.300 0.031 0.000 2.583 35 Y HA -0.009 4.543 4.550 0.004 0.000 0.293 35 Y C 1.968 177.899 175.900 0.053 0.000 1.157 35 Y CA 0.614 58.737 58.100 0.039 0.000 1.315 35 Y CB -0.625 37.848 38.460 0.021 0.000 1.021 35 Y HN 0.099 nan 8.280 nan 0.000 0.536 36 E N -0.918 119.391 120.200 0.182 0.000 2.476 36 E HA 0.153 4.505 4.350 0.003 0.000 0.199 36 E C 1.512 178.175 176.600 0.104 0.000 1.021 36 E CA 0.553 57.035 56.400 0.135 0.000 0.907 36 E CB 0.376 30.157 29.700 0.134 0.000 0.974 36 E HN 0.437 nan 8.360 nan 0.000 0.489 37 G N 2.996 111.862 108.800 0.110 0.000 2.198 37 G HA2 -0.293 3.669 3.960 0.003 0.000 0.260 37 G HA3 -0.293 3.669 3.960 0.003 0.000 0.260 37 G C 0.397 175.346 174.900 0.083 0.000 1.025 37 G CA 1.005 46.162 45.100 0.095 0.000 0.769 37 G HN 0.366 nan 8.290 nan 0.000 0.507 38 T N -2.500 112.122 114.554 0.113 0.000 2.888 38 T HA 0.791 5.143 4.350 0.003 0.000 0.284 38 T C -0.554 174.095 174.700 -0.085 0.000 1.017 38 T CA 0.133 62.235 62.100 0.004 0.000 1.022 38 T CB 2.417 71.358 68.868 0.122 0.000 1.013 38 T HN 1.355 nan 8.240 nan 0.000 0.465 39 Q N 0.011 119.625 119.800 -0.311 0.000 2.545 39 Q HA 0.565 4.907 4.340 0.003 0.000 0.273 39 Q C -1.805 174.020 176.000 -0.292 0.000 0.975 39 Q CA -1.065 54.482 55.803 -0.426 0.000 0.876 39 Q CB 1.307 29.608 28.738 -0.727 0.000 1.472 39 Q HN 0.601 nan 8.270 nan 0.000 0.389 40 T N 2.508 116.953 114.554 -0.181 0.000 2.861 40 T HA 0.649 5.001 4.350 0.003 0.000 0.287 40 T C -0.734 173.927 174.700 -0.066 0.000 1.003 40 T CA -0.729 61.336 62.100 -0.057 0.000 0.977 40 T CB 1.176 70.063 68.868 0.031 0.000 0.996 40 T HN 0.480 nan 8.240 nan 0.000 0.448 41 M N 2.861 122.436 119.600 -0.042 0.000 2.190 41 M HA 0.431 4.913 4.480 0.003 0.000 0.312 41 M C -0.468 175.784 176.300 -0.080 0.000 0.990 41 M CA -0.532 54.755 55.300 -0.023 0.000 0.927 41 M CB 1.953 34.569 32.600 0.027 0.000 1.571 41 M HN 0.446 nan 8.290 nan 0.000 0.427 42 R N 3.404 123.883 120.500 -0.034 0.000 2.229 42 R HA 0.727 5.069 4.340 0.003 0.000 0.332 42 R C -0.762 175.521 176.300 -0.028 0.000 0.989 42 R CA -0.258 55.803 56.100 -0.066 0.000 0.842 42 R CB 1.171 31.568 30.300 0.162 0.000 1.119 42 R HN 0.585 nan 8.270 nan 0.000 0.456 43 I N 2.936 123.366 120.570 -0.232 0.000 2.436 43 I HA 0.327 4.498 4.170 0.003 0.000 0.289 43 I C -0.402 175.723 176.117 0.013 0.000 1.010 43 I CA -0.775 60.465 61.300 -0.101 0.000 1.098 43 I CB 1.937 39.743 38.000 -0.323 0.000 1.266 43 I HN 0.311 nan 8.210 nan 0.000 0.434 44 K N 4.999 125.521 120.400 0.204 0.000 2.244 44 K HA 0.571 4.893 4.320 0.003 0.000 0.260 44 K C -0.986 175.776 176.600 0.270 0.000 0.951 44 K CA -0.785 55.648 56.287 0.244 0.000 0.826 44 K CB 2.442 35.082 32.500 0.232 0.000 1.108 44 K HN 0.252 nan 8.250 nan 0.000 0.433 45 V N 3.755 123.820 119.914 0.252 0.000 2.470 45 V HA 0.001 4.123 4.120 0.003 0.000 0.276 45 V C 0.958 177.182 176.094 0.217 0.000 1.040 45 V CA -0.108 62.358 62.300 0.276 0.000 1.008 45 V CB 0.809 32.767 31.823 0.225 0.000 0.990 45 V HN 0.761 nan 8.190 nan 0.000 0.477 46 V N 1.097 121.148 119.914 0.229 0.000 3.477 46 V HA 0.514 4.636 4.120 0.003 0.000 0.297 46 V C 0.329 176.516 176.094 0.156 0.000 1.433 46 V CA 0.242 62.645 62.300 0.172 0.000 1.052 46 V CB 0.022 31.941 31.823 0.161 0.000 0.895 46 V HN 0.832 nan 8.190 nan 0.000 0.438 47 E N -0.577 119.741 120.200 0.196 0.000 2.390 47 E HA 0.501 4.853 4.350 0.003 0.000 0.280 47 E C 0.593 177.345 176.600 0.253 0.000 0.992 47 E CA -0.024 56.482 56.400 0.176 0.000 0.790 47 E CB 1.822 31.600 29.700 0.129 0.000 1.248 47 E HN 0.443 nan 8.360 nan 0.000 0.447 48 G N 1.440 110.371 108.800 0.219 0.000 2.205 48 G HA2 -0.255 3.707 3.960 0.003 0.000 0.261 48 G HA3 -0.255 3.707 3.960 0.003 0.000 0.261 48 G C 0.464 175.575 174.900 0.351 0.000 0.980 48 G CA 0.136 45.423 45.100 0.312 0.000 0.632 48 G HN 0.725 nan 8.290 nan 0.000 0.533 49 G N 1.035 109.956 108.800 0.201 0.000 2.442 49 G HA2 0.579 4.541 3.960 0.003 0.000 0.249 49 G HA3 0.579 4.541 3.960 0.003 0.000 0.249 49 G C -0.921 174.029 174.900 0.083 0.000 1.263 49 G CA 0.018 45.181 45.100 0.106 0.000 0.846 49 G HN 0.407 nan 8.290 nan 0.000 0.555 50 P HA 0.269 nan 4.420 nan 0.000 0.275 50 P C -0.275 176.924 177.300 -0.168 0.000 1.228 50 P CA -0.418 62.648 63.100 -0.056 0.000 0.786 50 P CB 1.265 32.926 31.700 -0.065 0.000 0.927 51 L N 4.197 125.228 121.223 -0.320 0.000 2.326 51 L HA 0.220 4.562 4.340 0.003 0.000 0.278 51 L C -0.980 175.462 176.870 -0.714 0.000 1.092 51 L CA -1.690 52.727 54.840 -0.705 0.000 0.810 51 L CB 1.089 42.513 42.059 -1.059 0.000 1.153 51 L HN 0.301 nan 8.230 nan 0.000 0.439 52 P HA -0.048 nan 4.420 nan 0.000 0.237 52 P C -0.298 176.868 177.300 -0.224 0.000 1.178 52 P CA 0.719 63.595 63.100 -0.374 0.000 0.766 52 P CB -0.027 31.514 31.700 -0.266 0.000 0.876 53 F N -1.309 118.491 119.950 -0.250 0.000 2.575 53 F HA 0.815 5.341 4.527 -0.002 0.000 0.330 53 F C -0.080 175.605 175.800 -0.191 0.000 1.056 53 F CA -2.336 55.514 58.000 -0.250 0.000 0.964 53 F CB 0.342 39.116 39.000 -0.377 0.000 1.258 53 F HN -0.230 nan 8.300 nan 0.000 0.484 54 A N 1.770 124.614 122.820 0.040 0.000 2.454 54 A HA 0.229 4.551 4.320 0.003 0.000 0.260 54 A C 0.618 178.282 177.584 0.133 0.000 1.106 54 A CA -0.389 51.668 52.037 0.033 0.000 0.780 54 A CB -0.514 18.495 19.000 0.014 0.000 1.044 54 A HN 0.974 nan 8.150 nan 0.000 0.498 55 F N 2.073 122.008 119.950 -0.024 0.000 2.120 55 F HA -0.256 4.271 4.527 0.001 0.000 0.300 55 F C 1.721 177.609 175.800 0.146 0.000 1.095 55 F CA 2.502 60.522 58.000 0.034 0.000 1.249 55 F CB 0.058 39.034 39.000 -0.039 0.000 0.995 55 F HN 0.742 nan 8.300 nan 0.000 0.480 56 D N 0.813 121.427 120.400 0.356 0.000 2.286 56 D HA -0.289 4.353 4.640 0.003 0.000 0.195 56 D C 2.116 178.757 176.300 0.568 0.000 1.012 56 D CA 2.100 56.345 54.000 0.408 0.000 0.901 56 D CB -0.662 40.195 40.800 0.094 0.000 0.903 56 D HN 0.630 nan 8.370 nan 0.000 0.451 57 I N -2.522 118.245 120.570 0.329 0.000 3.001 57 I HA -0.065 4.107 4.170 0.003 0.000 0.268 57 I C 1.661 177.872 176.117 0.157 0.000 1.267 57 I CA 0.740 62.233 61.300 0.321 0.000 1.472 57 I CB -0.128 37.839 38.000 -0.054 0.000 1.089 57 I HN -0.083 nan 8.210 nan 0.000 0.468 58 L N 0.638 121.885 121.223 0.038 0.000 2.638 58 L HA 0.363 4.705 4.340 0.003 0.000 0.232 58 L C 2.789 179.779 176.870 0.199 0.000 1.099 58 L CA 0.488 55.313 54.840 -0.025 0.000 0.883 58 L CB -0.200 41.686 42.059 -0.290 0.000 1.136 58 L HN 0.242 nan 8.230 nan 0.000 0.492 59 A N 0.958 123.935 122.820 0.263 0.000 1.892 59 A HA -0.269 4.053 4.320 0.003 0.000 0.218 59 A C 2.355 180.083 177.584 0.241 0.000 1.188 59 A CA 2.614 54.865 52.037 0.356 0.000 0.631 59 A CB -0.984 18.262 19.000 0.410 0.000 0.822 59 A HN 0.474 nan 8.150 nan 0.000 0.447 60 T N -3.479 111.078 114.554 0.005 0.000 3.113 60 T HA 0.057 4.409 4.350 0.003 0.000 0.263 60 T C 1.450 176.075 174.700 -0.125 0.000 1.143 60 T CA 1.392 63.389 62.100 -0.171 0.000 1.090 60 T CB -0.199 68.399 68.868 -0.450 0.000 0.922 60 T HN 0.241 nan 8.240 nan 0.000 0.521 61 S N 0.364 116.080 115.700 0.027 0.000 2.548 61 S HA 0.353 4.825 4.470 0.003 0.000 0.215 61 S C 0.181 174.756 174.600 -0.041 0.000 0.976 61 S CA -0.519 57.727 58.200 0.077 0.000 0.908 61 S CB -0.273 62.924 63.200 -0.006 0.000 0.781 61 S HN 0.502 nan 8.310 nan 0.000 0.519 67 R N 0.597 121.110 120.500 0.023 0.000 2.276 67 R HA 0.084 4.426 4.340 0.003 0.000 0.203 67 R C 1.479 177.633 176.300 -0.243 0.000 1.017 67 R CA 0.839 56.676 56.100 -0.439 0.000 1.010 67 R CB -1.207 28.145 30.300 -1.580 0.000 0.900 67 R HN 0.486 nan 8.270 nan 0.000 0.469 68 T N 0.445 115.093 114.554 0.157 0.000 3.085 68 T HA 0.037 4.389 4.350 0.003 0.000 0.263 68 T C 0.281 174.834 174.700 -0.245 0.000 1.127 68 T CA 0.664 62.800 62.100 0.059 0.000 1.103 68 T CB -0.131 68.841 68.868 0.174 0.000 0.921 68 T HN 0.073 nan 8.240 nan 0.000 0.510 69 F N 1.494 121.471 119.950 0.044 0.000 2.899 69 F HA 0.479 5.008 4.527 0.004 0.000 0.308 69 F C 0.002 175.790 175.800 -0.020 0.000 1.221 69 F CA -0.903 57.095 58.000 -0.002 0.000 1.265 69 F CB -0.319 38.688 39.000 0.012 0.000 1.253 69 F HN 0.001 nan 8.300 nan 0.000 0.534 70 I N 0.393 121.019 120.570 0.094 0.000 2.389 70 I HA 0.152 4.324 4.170 0.003 0.000 0.288 70 I C 0.143 176.283 176.117 0.039 0.000 0.999 70 I CA -0.664 60.658 61.300 0.036 0.000 1.129 70 I CB 1.562 39.567 38.000 0.008 0.000 1.288 70 I HN 0.158 nan 8.210 nan 0.000 0.444 71 N N 5.044 123.732 118.700 -0.020 0.000 2.399 71 N HA 0.004 4.746 4.740 0.003 0.000 0.284 71 N C -0.591 174.864 175.510 -0.091 0.000 1.283 71 N CA -0.300 52.749 53.050 -0.002 0.000 0.972 71 N CB 0.107 38.594 38.487 0.000 0.000 1.328 71 N HN 0.493 nan 8.380 nan 0.000 0.486 72 H N 1.569 120.612 119.070 -0.045 0.000 2.911 72 H HA 0.090 4.648 4.556 0.003 0.000 0.273 72 H C 0.506 175.776 175.328 -0.097 0.000 1.157 72 H CA -0.198 55.783 56.048 -0.112 0.000 1.402 72 H CB 0.474 30.144 29.762 -0.154 0.000 1.463 72 H HN 0.459 nan 8.280 nan 0.000 0.475 73 T N 0.840 115.352 114.554 -0.070 0.000 2.824 73 T HA 0.331 4.683 4.350 0.003 0.000 0.277 73 T C 0.342 174.980 174.700 -0.103 0.000 0.975 73 T CA -0.832 61.232 62.100 -0.061 0.000 0.966 73 T CB 1.391 70.226 68.868 -0.054 0.000 1.054 73 T HN 0.803 nan 8.240 nan 0.000 0.533 74 Q N -0.675 119.101 119.800 -0.041 0.000 1.036 74 Q HA -0.233 4.109 4.340 0.003 0.000 0.331 74 Q C 1.564 177.570 176.000 0.010 0.000 1.034 74 Q CA 0.978 56.782 55.803 0.002 0.000 0.584 74 Q CB -1.910 26.828 28.738 0.000 0.000 4.823 74 Q HN 1.015 nan 8.270 nan 0.000 0.458 75 G N 0.317 109.166 108.800 0.082 0.000 2.408 75 G HA2 0.020 3.982 3.960 0.003 0.000 0.217 75 G HA3 0.020 3.982 3.960 0.003 0.000 0.217 75 G C 0.622 175.517 174.900 -0.009 0.000 1.150 75 G CA 0.842 45.986 45.100 0.074 0.000 0.776 75 G HN 0.390 nan 8.290 nan 0.000 0.542 76 I N 2.760 123.260 120.570 -0.117 0.000 3.015 76 I HA 0.012 4.184 4.170 0.003 0.000 0.309 76 I C -1.932 174.073 176.117 -0.188 0.000 1.229 76 I CA -1.112 60.067 61.300 -0.201 0.000 1.430 76 I CB 0.190 37.885 38.000 -0.508 0.000 1.347 76 I HN -0.007 nan 8.210 nan 0.000 0.544 77 P HA -0.057 nan 4.420 nan 0.000 0.264 77 P C -0.524 176.562 177.300 -0.356 0.000 1.193 77 P CA 0.063 63.057 63.100 -0.177 0.000 0.763 77 P CB 0.389 32.030 31.700 -0.098 0.000 0.810 78 D N 2.850 122.992 120.400 -0.429 0.000 2.441 78 D HA 0.052 4.694 4.640 0.003 0.000 0.221 78 D C 0.676 176.681 176.300 -0.491 0.000 1.156 78 D CA -0.457 53.086 54.000 -0.762 0.000 0.896 78 D CB -0.114 40.340 40.800 -0.577 0.000 1.028 78 D HN 0.189 nan 8.370 nan 0.000 0.509 79 F N 3.414 122.941 119.950 -0.705 0.000 2.202 79 F HA -0.167 4.362 4.527 0.003 0.000 0.301 79 F C 1.017 176.342 175.800 -0.791 0.000 1.082 79 F CA 1.487 59.041 58.000 -0.743 0.000 1.313 79 F CB -0.033 38.390 39.000 -0.960 0.000 1.024 79 F HN 0.331 nan 8.300 nan 0.000 0.495 80 F N 0.039 119.721 119.950 -0.447 0.000 2.188 80 F HA 0.039 4.568 4.527 0.004 0.000 0.289 80 F C 2.242 177.843 175.800 -0.332 0.000 1.082 80 F CA 0.786 58.338 58.000 -0.747 0.000 1.282 80 F CB -0.717 37.770 39.000 -0.856 0.000 1.060 80 F HN -0.347 nan 8.300 nan 0.000 0.493 81 K N 0.286 120.697 120.400 0.018 0.000 2.283 81 K HA -0.165 4.157 4.320 0.003 0.000 0.202 81 K C 1.844 178.531 176.600 0.145 0.000 1.048 81 K CA 1.154 57.544 56.287 0.172 0.000 0.948 81 K CB -0.273 32.227 32.500 0.001 0.000 0.742 81 K HN 0.404 nan 8.250 nan 0.000 0.458 82 Q N 0.135 119.895 119.800 -0.066 0.000 2.245 82 Q HA -0.056 4.286 4.340 0.003 0.000 0.201 82 Q C 1.970 177.892 176.000 -0.130 0.000 0.955 82 Q CA 1.346 57.092 55.803 -0.096 0.000 0.870 82 Q CB 0.222 28.849 28.738 -0.186 0.000 0.945 82 Q HN 0.310 nan 8.270 nan 0.000 0.461 83 S N -0.292 115.246 115.700 -0.270 0.000 2.507 83 S HA -0.036 4.436 4.470 0.003 0.000 0.235 83 S C 0.358 174.822 174.600 -0.227 0.000 0.988 83 S CA 0.070 58.082 58.200 -0.314 0.000 0.944 83 S CB -0.276 62.672 63.200 -0.420 0.000 0.762 83 S HN 0.100 nan 8.310 nan 0.000 0.526 84 F N 2.801 122.777 119.950 0.043 0.000 2.418 84 F HA 0.331 4.860 4.527 0.003 0.000 0.341 84 F C -1.051 174.761 175.800 0.019 0.000 1.120 84 F CA -2.220 55.812 58.000 0.054 0.000 1.232 84 F CB 0.736 39.779 39.000 0.071 0.000 1.175 84 F HN -0.044 nan 8.300 nan 0.000 0.569 85 P HA -0.008 nan 4.420 nan 0.000 0.245 85 P C 0.433 177.874 177.300 0.234 0.000 1.206 85 P CA 0.785 64.060 63.100 0.292 0.000 0.781 85 P CB 0.240 32.033 31.700 0.155 0.000 0.994 86 E N 0.392 120.649 120.200 0.096 0.000 2.150 86 E HA 0.172 4.524 4.350 0.003 0.000 0.193 86 E C 1.413 177.986 176.600 -0.045 0.000 0.985 86 E CA 1.132 57.546 56.400 0.025 0.000 0.814 86 E CB -0.793 28.899 29.700 -0.013 0.000 0.752 86 E HN 0.310 nan 8.360 nan 0.000 0.466 87 G N -0.244 108.408 108.800 -0.246 0.000 2.698 87 G HA2 -0.064 3.898 3.960 0.003 0.000 0.225 87 G HA3 -0.064 3.898 3.960 0.003 0.000 0.225 87 G C -0.411 174.341 174.900 -0.246 0.000 1.345 87 G CA -0.424 44.329 45.100 -0.578 0.000 0.871 87 G HN 0.327 nan 8.290 nan 0.000 0.540 88 F N -2.187 117.605 119.950 -0.264 0.000 2.726 88 F HA 0.954 5.482 4.527 0.003 0.000 0.324 88 F C 0.212 176.063 175.800 0.086 0.000 1.140 88 F CA -0.297 57.679 58.000 -0.041 0.000 0.964 88 F CB 1.396 40.441 39.000 0.075 0.000 1.399 88 F HN 1.294 nan 8.300 nan 0.000 0.491 89 T N -1.859 112.915 114.554 0.367 0.000 2.865 89 T HA 0.734 5.086 4.350 0.003 0.000 0.294 89 T C -1.598 173.408 174.700 0.511 0.000 1.119 89 T CA -0.710 61.514 62.100 0.208 0.000 1.007 89 T CB 2.330 71.219 68.868 0.036 0.000 1.225 89 T HN 1.296 nan 8.240 nan 0.000 0.515 90 W N 0.470 121.885 121.300 0.192 0.000 3.118 90 W HA 0.729 5.390 4.660 0.002 0.000 0.328 90 W C -1.665 174.824 176.519 -0.051 0.000 1.239 90 W CA -1.026 56.372 57.345 0.088 0.000 1.176 90 W CB 1.214 30.771 29.460 0.162 0.000 1.433 90 W HN 1.041 nan 8.180 nan 0.000 0.562 91 E N 2.172 122.507 120.200 0.225 0.000 2.278 91 E HA 0.633 4.985 4.350 0.003 0.000 0.272 91 E C -1.643 175.035 176.600 0.129 0.000 0.890 91 E CA -0.975 55.485 56.400 0.101 0.000 0.770 91 E CB 3.253 32.955 29.700 0.003 0.000 1.212 91 E HN 0.547 nan 8.360 nan 0.000 0.415 92 R N 2.247 122.846 120.500 0.166 0.000 2.744 92 R HA 0.608 4.950 4.340 0.003 0.000 0.279 92 R C -1.703 174.627 176.300 0.050 0.000 0.977 92 R CA -0.797 55.347 56.100 0.074 0.000 0.906 92 R CB 2.334 32.632 30.300 -0.004 0.000 1.197 92 R HN 0.455 nan 8.270 nan 0.000 0.463 93 V N 2.669 122.618 119.914 0.059 0.000 2.482 93 V HA 0.346 4.468 4.120 0.003 0.000 0.295 93 V C -0.686 175.487 176.094 0.131 0.000 1.026 93 V CA -0.699 61.648 62.300 0.077 0.000 0.856 93 V CB 1.987 33.848 31.823 0.063 0.000 1.001 93 V HN 0.813 nan 8.190 nan 0.000 0.424 94 T N 3.195 117.836 114.554 0.144 0.000 2.756 94 T HA 0.377 4.729 4.350 0.003 0.000 0.290 94 T C 0.147 174.970 174.700 0.205 0.000 0.985 94 T CA -0.266 61.954 62.100 0.200 0.000 0.955 94 T CB 0.940 69.940 68.868 0.220 0.000 0.930 94 T HN 0.646 nan 8.240 nan 0.000 0.451 95 T N 4.320 118.945 114.554 0.119 0.000 2.753 95 T HA 0.365 4.717 4.350 0.003 0.000 0.297 95 T C -0.393 174.354 174.700 0.078 0.000 0.981 95 T CA -0.467 61.696 62.100 0.105 0.000 0.956 95 T CB -0.016 68.880 68.868 0.047 0.000 0.936 95 T HN 0.350 nan 8.240 nan 0.000 0.463 96 Y N 1.517 121.822 120.300 0.008 0.000 2.336 96 Y HA 0.156 4.709 4.550 0.005 0.000 0.331 96 Y C 1.754 177.652 175.900 -0.004 0.000 1.211 96 Y CA -0.778 57.349 58.100 0.046 0.000 1.346 96 Y CB 0.552 39.044 38.460 0.053 0.000 1.271 96 Y HN 0.684 nan 8.280 nan 0.000 0.538 97 E N 0.546 120.833 120.200 0.144 0.000 2.418 97 E HA -0.149 4.203 4.350 0.003 0.000 0.197 97 E C 0.305 176.941 176.600 0.059 0.000 1.026 97 E CA 1.042 57.487 56.400 0.075 0.000 0.862 97 E CB 0.098 29.834 29.700 0.061 0.000 0.799 97 E HN 0.683 nan 8.360 nan 0.000 0.518 98 D N -1.865 118.579 120.400 0.074 0.000 2.395 98 D HA 0.112 4.754 4.640 0.003 0.000 0.213 98 D C 1.164 177.450 176.300 -0.023 0.000 1.110 98 D CA 0.551 54.570 54.000 0.033 0.000 0.835 98 D CB 0.807 41.637 40.800 0.050 0.000 0.965 98 D HN 0.146 nan 8.370 nan 0.000 0.505 99 G N -0.405 108.360 108.800 -0.059 0.000 3.033 99 G HA2 -0.085 3.877 3.960 0.003 0.000 0.196 99 G HA3 -0.085 3.877 3.960 0.003 0.000 0.196 99 G C 0.764 175.467 174.900 -0.328 0.000 1.078 99 G CA -0.231 44.783 45.100 -0.144 0.000 0.805 99 G HN 0.633 nan 8.290 nan 0.000 0.472 100 G N 0.539 108.948 108.800 -0.650 0.000 2.225 100 G HA2 0.484 4.446 3.960 0.003 0.000 0.245 100 G HA3 0.484 4.446 3.960 0.003 0.000 0.245 100 G C -0.195 174.282 174.900 -0.706 0.000 1.249 100 G CA 0.833 44.919 45.100 -1.690 0.000 0.919 100 G HN 1.120 nan 8.290 nan 0.000 0.486 101 V N 5.046 124.674 119.914 -0.476 0.000 2.407 101 V HA 0.286 4.408 4.120 0.003 0.000 0.291 101 V C -0.290 175.881 176.094 0.128 0.000 1.018 101 V CA -0.959 61.315 62.300 -0.042 0.000 0.842 101 V CB 1.573 33.380 31.823 -0.027 0.000 0.996 101 V HN 0.618 nan 8.190 nan 0.000 0.426 102 L N 5.376 126.751 121.223 0.254 0.000 2.295 102 L HA 0.601 4.943 4.340 0.003 0.000 0.281 102 L C -0.026 176.927 176.870 0.138 0.000 1.018 102 L CA 0.392 55.383 54.840 0.252 0.000 0.841 102 L CB 1.410 43.681 42.059 0.353 0.000 1.218 102 L HN 0.665 nan 8.230 nan 0.000 0.424 103 T N 4.376 118.980 114.554 0.084 0.000 2.795 103 T HA 0.748 5.100 4.350 0.003 0.000 0.282 103 T C -0.097 174.617 174.700 0.023 0.000 0.980 103 T CA -0.418 61.710 62.100 0.047 0.000 1.012 103 T CB 1.475 70.359 68.868 0.026 0.000 0.936 103 T HN 0.731 nan 8.240 nan 0.000 0.457 104 A N 2.960 125.798 122.820 0.030 0.000 2.353 104 A HA 0.740 5.062 4.320 0.003 0.000 0.299 104 A C 0.206 177.721 177.584 -0.115 0.000 1.089 104 A CA -0.931 51.099 52.037 -0.012 0.000 0.736 104 A CB 0.925 19.985 19.000 0.100 0.000 1.195 104 A HN 0.782 nan 8.150 nan 0.000 0.447 105 T N 0.335 114.736 114.554 -0.255 0.000 2.895 105 T HA 0.772 5.124 4.350 0.003 0.000 0.283 105 T C -0.450 173.865 174.700 -0.642 0.000 1.014 105 T CA -0.732 61.144 62.100 -0.375 0.000 1.037 105 T CB 1.835 70.573 68.868 -0.217 0.000 1.006 105 T HN 0.701 nan 8.240 nan 0.000 0.468 106 Q N 0.747 120.038 119.800 -0.849 0.000 2.418 106 Q HA 0.380 4.722 4.340 0.003 0.000 0.282 106 Q C -2.289 173.354 176.000 -0.595 0.000 1.044 106 Q CA -0.520 54.700 55.803 -0.970 0.000 0.813 106 Q CB 3.016 30.514 28.738 -2.067 0.000 1.428 106 Q HN 0.923 nan 8.270 nan 0.000 0.402 107 D N 0.834 121.010 120.400 -0.373 0.000 2.620 107 D HA 0.391 5.033 4.640 0.003 0.000 0.252 107 D C -1.336 174.889 176.300 -0.125 0.000 1.207 107 D CA -0.018 53.852 54.000 -0.216 0.000 0.884 107 D CB 1.446 42.171 40.800 -0.125 0.000 1.262 107 D HN 0.284 nan 8.370 nan 0.000 0.552 108 T N 2.119 116.529 114.554 -0.240 0.000 2.837 108 T HA 0.636 4.988 4.350 0.003 0.000 0.285 108 T C -0.457 174.200 174.700 -0.072 0.000 0.984 108 T CA -0.663 61.355 62.100 -0.135 0.000 1.049 108 T CB 1.200 69.608 68.868 -0.768 0.000 0.947 108 T HN 0.418 nan 8.240 nan 0.000 0.472 109 S N 2.423 118.210 115.700 0.145 0.000 2.537 109 S HA 0.637 5.109 4.470 0.003 0.000 0.270 109 S C -1.562 173.194 174.600 0.260 0.000 1.142 109 S CA -1.017 57.306 58.200 0.204 0.000 0.870 109 S CB 1.384 64.643 63.200 0.099 0.000 1.112 109 S HN 0.475 nan 8.310 nan 0.000 0.466 110 L N 2.830 124.240 121.223 0.311 0.000 2.272 110 L HA 0.574 4.916 4.340 0.003 0.000 0.289 110 L C -0.724 176.191 176.870 0.074 0.000 1.032 110 L CA 0.106 55.015 54.840 0.114 0.000 0.810 110 L CB 0.996 43.061 42.059 0.009 0.000 1.205 110 L HN 0.845 nan 8.230 nan 0.000 0.422 111 Q N 4.088 123.907 119.800 0.032 0.000 2.350 111 Q HA 0.359 4.701 4.340 0.003 0.000 0.255 111 Q C -1.267 174.741 176.000 0.012 0.000 0.951 111 Q CA -0.696 55.124 55.803 0.029 0.000 0.751 111 Q CB 1.443 30.204 28.738 0.038 0.000 1.296 111 Q HN 0.661 nan 8.270 nan 0.000 0.453 112 D N 2.004 122.409 120.400 0.008 0.000 2.775 112 D HA -0.177 4.465 4.640 0.003 0.000 0.235 112 D C 0.872 177.170 176.300 -0.003 0.000 1.120 112 D CA 1.844 55.846 54.000 0.002 0.000 0.708 112 D CB -1.416 39.386 40.800 0.004 0.000 1.084 112 D HN 1.187 nan 8.370 nan 0.000 0.434 113 G N -1.403 107.390 108.800 -0.012 0.000 2.176 113 G HA2 -0.298 3.664 3.960 0.003 0.000 0.253 113 G HA3 -0.298 3.664 3.960 0.003 0.000 0.253 113 G C 0.389 175.288 174.900 -0.001 0.000 0.979 113 G CA 0.400 45.494 45.100 -0.010 0.000 0.641 113 G HN 0.980 nan 8.290 nan 0.000 0.530 114 C N 0.691 119.984 119.300 -0.012 0.000 2.626 114 C HA 0.780 5.242 4.460 0.003 0.000 0.310 114 C C 0.472 175.437 174.990 -0.041 0.000 1.191 114 C CA -1.210 57.809 59.018 0.002 0.000 1.517 114 C CB 0.694 28.442 27.740 0.013 0.000 2.102 114 C HN 0.459 nan 8.230 nan 0.000 0.479 115 L N 5.226 126.408 121.223 -0.069 0.000 2.331 115 L HA 0.494 4.836 4.340 0.003 0.000 0.278 115 L C -0.472 176.233 176.870 -0.275 0.000 1.106 115 L CA -0.010 54.748 54.840 -0.138 0.000 0.824 115 L CB 0.833 42.819 42.059 -0.121 0.000 1.142 115 L HN 0.511 nan 8.230 nan 0.000 0.443 116 I N 3.610 124.082 120.570 -0.163 0.000 2.411 116 I HA 0.279 4.451 4.170 0.003 0.000 0.284 116 I C -0.898 175.230 176.117 0.018 0.000 1.012 116 I CA -0.134 61.105 61.300 -0.102 0.000 1.119 116 I CB 1.023 39.063 38.000 0.066 0.000 1.261 116 I HN 0.207 nan 8.210 nan 0.000 0.448 117 Y N 5.013 125.344 120.300 0.052 0.000 2.331 117 Y HA 0.418 4.970 4.550 0.003 0.000 0.338 117 Y C 0.425 176.344 175.900 0.031 0.000 0.992 117 Y CA -1.323 56.787 58.100 0.017 0.000 1.121 117 Y CB 0.963 39.443 38.460 0.034 0.000 1.184 117 Y HN 0.489 nan 8.280 nan 0.000 0.469 118 N N 2.492 121.279 118.700 0.145 0.000 2.372 118 N HA 0.672 5.414 4.740 0.003 0.000 0.291 118 N C -1.999 173.466 175.510 -0.075 0.000 1.024 118 N CA -0.407 52.691 53.050 0.079 0.000 0.873 118 N CB 1.339 39.859 38.487 0.056 0.000 1.206 118 N HN 0.381 nan 8.380 nan 0.000 0.486 119 V N 2.161 122.023 119.914 -0.087 0.000 2.623 119 V HA 0.358 4.480 4.120 0.003 0.000 0.304 119 V C -0.536 175.459 176.094 -0.165 0.000 1.054 119 V CA -0.856 61.326 62.300 -0.195 0.000 0.882 119 V CB 1.616 33.307 31.823 -0.220 0.000 1.002 119 V HN 0.640 nan 8.190 nan 0.000 0.424 120 K N 3.709 123.997 120.400 -0.187 0.000 2.274 120 K HA 0.791 5.113 4.320 0.003 0.000 0.262 120 K C -1.392 175.126 176.600 -0.136 0.000 0.961 120 K CA -0.252 55.943 56.287 -0.154 0.000 0.833 120 K CB 1.483 33.905 32.500 -0.130 0.000 1.102 120 K HN 0.655 nan 8.250 nan 0.000 0.436 121 I N 2.848 123.352 120.570 -0.110 0.000 2.530 121 I HA 0.496 4.668 4.170 0.003 0.000 0.297 121 I C -0.598 175.499 176.117 -0.033 0.000 1.011 121 I CA -0.729 60.546 61.300 -0.043 0.000 1.107 121 I CB 1.954 39.989 38.000 0.058 0.000 1.285 121 I HN 0.506 nan 8.210 nan 0.000 0.436 122 R N 3.681 124.174 120.500 -0.011 0.000 2.483 122 R HA 0.655 4.997 4.340 0.003 0.000 0.303 122 R C -0.971 175.347 176.300 0.030 0.000 0.987 122 R CA -0.524 55.573 56.100 -0.006 0.000 0.881 122 R CB 1.620 31.913 30.300 -0.011 0.000 1.177 122 R HN 0.805 nan 8.270 nan 0.000 0.451 123 G N 2.908 111.718 108.800 0.015 0.000 2.416 123 G HA2 0.539 4.501 3.960 0.003 0.000 0.324 123 G HA3 0.539 4.501 3.960 0.003 0.000 0.324 123 G C -0.922 174.081 174.900 0.171 0.000 1.194 123 G CA -0.421 44.757 45.100 0.131 0.000 0.922 123 G HN 0.495 nan 8.290 nan 0.000 0.467 124 V N 0.269 120.323 119.914 0.232 0.000 3.049 124 V HA 0.790 4.912 4.120 0.003 0.000 0.309 124 V C 0.158 176.251 176.094 -0.001 0.000 1.148 124 V CA -1.055 61.317 62.300 0.120 0.000 0.990 124 V CB 1.752 33.599 31.823 0.039 0.000 1.039 124 V HN 0.902 nan 8.190 nan 0.000 0.430 125 N N 0.397 119.100 118.700 0.004 0.000 2.869 125 N HA -0.177 4.565 4.740 0.003 0.000 0.249 125 N C -0.897 174.488 175.510 -0.207 0.000 1.104 125 N CA 0.848 53.839 53.050 -0.098 0.000 0.760 125 N CB -1.686 36.717 38.487 -0.140 0.000 1.108 125 N HN 0.794 nan 8.380 nan 0.000 0.555 126 F N 1.635 121.552 119.950 -0.054 0.000 2.472 126 F HA 0.314 4.839 4.527 -0.004 0.000 0.364 126 F C -1.259 174.521 175.800 -0.034 0.000 1.090 126 F CA -1.405 56.553 58.000 -0.071 0.000 1.188 126 F CB 0.575 39.502 39.000 -0.121 0.000 1.105 126 F HN -0.013 nan 8.300 nan 0.000 0.536 127 P HA 0.041 nan 4.420 nan 0.000 0.271 127 P C 0.200 177.547 177.300 0.078 0.000 1.226 127 P CA 0.067 63.203 63.100 0.061 0.000 0.765 127 P CB 1.224 32.946 31.700 0.037 0.000 0.835 128 S N 2.609 118.346 115.700 0.062 0.000 2.420 128 S HA -0.142 4.330 4.470 0.003 0.000 0.237 128 S C 1.364 175.989 174.600 0.042 0.000 1.023 128 S CA 1.284 59.517 58.200 0.054 0.000 0.991 128 S CB -0.455 62.771 63.200 0.043 0.000 0.792 128 S HN 0.568 nan 8.310 nan 0.000 0.488 129 N N 0.625 119.347 118.700 0.037 0.000 2.236 129 N HA 0.185 4.927 4.740 0.003 0.000 0.196 129 N C 0.674 176.202 175.510 0.029 0.000 1.114 129 N CA 0.110 53.177 53.050 0.028 0.000 0.859 129 N CB 0.360 38.860 38.487 0.022 0.000 0.982 129 N HN 0.370 nan 8.380 nan 0.000 0.493 130 G N 1.282 110.108 108.800 0.043 0.000 2.562 130 G HA2 0.195 4.157 3.960 0.003 0.000 0.275 130 G HA3 0.195 4.157 3.960 0.003 0.000 0.275 130 G C -1.325 173.601 174.900 0.043 0.000 1.196 130 G CA -0.806 44.323 45.100 0.048 0.000 0.908 130 G HN -0.056 nan 8.290 nan 0.000 0.524 131 P HA -0.118 nan 4.420 nan 0.000 0.216 131 P C 1.994 179.301 177.300 0.011 0.000 1.150 131 P CA 0.708 63.817 63.100 0.016 0.000 0.837 131 P CB 0.074 31.780 31.700 0.009 0.000 0.786 132 V N -0.243 119.692 119.914 0.034 0.000 2.270 132 V HA -0.208 3.914 4.120 0.003 0.000 0.245 132 V C 2.603 178.697 176.094 0.001 0.000 1.043 132 V CA 1.810 64.112 62.300 0.003 0.000 1.014 132 V CB -1.087 30.722 31.823 -0.023 0.000 0.645 132 V HN 0.032 nan 8.190 nan 0.000 0.447 133 M N -0.733 118.885 119.600 0.030 0.000 2.349 133 M HA -0.003 4.479 4.480 0.003 0.000 0.266 133 M C 1.899 178.202 176.300 0.005 0.000 1.076 133 M CA 1.193 56.509 55.300 0.027 0.000 1.126 133 M CB -0.929 31.705 32.600 0.057 0.000 1.392 133 M HN 0.331 nan 8.290 nan 0.000 0.440 134 Q N 0.452 120.255 119.800 0.004 0.000 2.360 134 Q HA 0.091 4.433 4.340 0.003 0.000 0.202 134 Q C 0.079 176.066 176.000 -0.023 0.000 0.915 134 Q CA 0.031 55.829 55.803 -0.008 0.000 0.943 134 Q CB 0.273 29.010 28.738 -0.001 0.000 1.064 134 Q HN 0.450 nan 8.270 nan 0.000 0.511 135 K N 0.752 121.135 120.400 -0.028 0.000 3.071 135 K HA -0.154 4.168 4.320 0.003 0.000 0.265 135 K C -0.148 176.428 176.600 -0.039 0.000 1.060 135 K CA 0.511 56.774 56.287 -0.039 0.000 0.767 135 K CB -0.763 31.705 32.500 -0.053 0.000 1.241 135 K HN 0.140 nan 8.250 nan 0.000 0.486 136 K N 1.026 121.405 120.400 -0.035 0.000 2.814 136 K HA 0.043 4.365 4.320 0.003 0.000 0.213 136 K C 0.707 177.270 176.600 -0.061 0.000 1.113 136 K CA 0.202 56.463 56.287 -0.043 0.000 1.145 136 K CB 0.791 33.272 32.500 -0.032 0.000 0.948 136 K HN 0.421 nan 8.250 nan 0.000 0.464 137 T N -2.752 111.758 114.554 -0.073 0.000 2.937 137 T HA 0.587 4.938 4.350 0.003 0.000 0.283 137 T C 0.573 175.201 174.700 -0.120 0.000 1.012 137 T CA -0.747 61.284 62.100 -0.115 0.000 0.997 137 T CB 1.252 70.035 68.868 -0.143 0.000 1.136 137 T HN 0.143 nan 8.240 nan 0.000 0.551 138 L N 0.396 121.521 121.223 -0.163 0.000 3.606 138 L HA 0.510 4.852 4.340 0.003 0.000 0.336 138 L C 0.791 177.583 176.870 -0.129 0.000 1.300 138 L CA -0.132 54.633 54.840 -0.126 0.000 1.050 138 L CB 0.204 42.197 42.059 -0.110 0.000 1.439 138 L HN 1.315 nan 8.230 nan 0.000 0.621 139 G N -0.577 108.091 108.800 -0.220 0.000 2.555 139 G HA2 -0.163 3.799 3.960 0.003 0.000 0.686 139 G HA3 -0.163 3.799 3.960 0.003 0.000 0.686 139 G C -1.501 173.254 174.900 -0.242 0.000 1.275 139 G CA -0.941 44.048 45.100 -0.185 0.000 0.871 139 G HN 0.062 nan 8.290 nan 0.000 0.603 140 W N 1.219 122.582 121.300 0.106 0.000 2.417 140 W HA 0.583 5.249 4.660 0.010 0.000 0.317 140 W C 0.869 177.454 176.519 0.109 0.000 1.121 140 W CA -0.714 56.701 57.345 0.116 0.000 1.208 140 W CB 1.052 30.578 29.460 0.110 0.000 1.253 140 W HN 0.531 nan 8.180 nan 0.000 0.533 141 E N 1.540 121.953 120.200 0.354 0.000 2.425 141 E HA 0.258 4.610 4.350 0.003 0.000 0.258 141 E C 0.311 177.043 176.600 0.219 0.000 1.151 141 E CA -0.078 56.464 56.400 0.237 0.000 0.958 141 E CB 0.407 30.206 29.700 0.165 0.000 0.968 141 E HN 0.508 nan 8.360 nan 0.000 0.451 142 A N 2.328 125.238 122.820 0.149 0.000 2.406 142 A HA 0.216 4.538 4.320 0.003 0.000 0.243 142 A C 0.376 178.020 177.584 0.100 0.000 1.082 142 A CA -0.293 51.819 52.037 0.125 0.000 0.786 142 A CB 0.089 19.145 19.000 0.094 0.000 1.029 142 A HN 0.755 nan 8.150 nan 0.000 0.495 143 N N -0.262 118.498 118.700 0.101 0.000 2.484 143 N HA 0.334 5.076 4.740 0.003 0.000 0.269 143 N C -1.530 174.034 175.510 0.091 0.000 1.237 143 N CA -0.485 52.605 53.050 0.066 0.000 0.838 143 N CB 1.229 39.730 38.487 0.022 0.000 1.593 143 N HN 0.326 nan 8.380 nan 0.000 0.485 144 T N 0.477 115.060 114.554 0.048 0.000 2.767 144 T HA 0.247 4.599 4.350 0.003 0.000 0.288 144 T C -0.176 174.568 174.700 0.073 0.000 0.963 144 T CA -0.411 61.730 62.100 0.068 0.000 1.019 144 T CB 1.121 70.006 68.868 0.028 0.000 0.923 144 T HN 0.528 nan 8.240 nan 0.000 0.468 145 E N 3.283 123.563 120.200 0.133 0.000 2.214 145 E HA 0.511 4.863 4.350 0.003 0.000 0.274 145 E C -0.926 175.721 176.600 0.079 0.000 0.977 145 E CA -0.759 55.690 56.400 0.081 0.000 0.827 145 E CB 1.212 31.009 29.700 0.162 0.000 1.130 145 E HN 0.555 nan 8.360 nan 0.000 0.394 146 M N 5.326 124.946 119.600 0.034 0.000 2.181 146 M HA 0.332 4.814 4.480 0.003 0.000 0.323 146 M C -2.030 174.245 176.300 -0.042 0.000 1.004 146 M CA -0.707 54.582 55.300 -0.018 0.000 0.941 146 M CB 0.648 33.290 32.600 0.071 0.000 1.579 146 M HN 0.449 nan 8.290 nan 0.000 0.427 147 L N 5.818 126.877 121.223 -0.273 0.000 2.319 147 L HA 0.804 5.146 4.340 0.003 0.000 0.267 147 L C -1.153 175.641 176.870 -0.126 0.000 1.011 147 L CA -0.578 54.080 54.840 -0.303 0.000 0.818 147 L CB 1.943 43.557 42.059 -0.741 0.000 1.316 147 L HN 0.716 nan 8.230 nan 0.000 0.432 148 Y N -0.769 119.387 120.300 -0.240 0.000 2.583 148 Y HA 0.632 5.184 4.550 0.003 0.000 0.330 148 Y C -3.246 172.586 175.900 -0.113 0.000 1.185 148 Y CA -2.359 55.655 58.100 -0.144 0.000 1.107 148 Y CB 0.489 38.878 38.460 -0.118 0.000 1.344 148 Y HN 0.339 nan 8.280 nan 0.000 0.463 149 P HA 0.586 nan 4.420 nan 0.000 0.277 149 P C -1.008 176.230 177.300 -0.103 0.000 1.240 149 P CA -0.019 63.001 63.100 -0.133 0.000 0.798 149 P CB 1.662 33.337 31.700 -0.042 0.000 0.979 150 A N 1.422 124.161 122.820 -0.135 0.000 2.512 150 A HA 0.351 4.673 4.320 0.003 0.000 0.290 150 A C -0.010 177.543 177.584 -0.052 0.000 1.041 150 A CA -0.361 51.634 52.037 -0.070 0.000 0.911 150 A CB 0.188 19.129 19.000 -0.098 0.000 1.407 150 A HN 0.599 nan 8.150 nan 0.000 0.398 151 D N 1.413 121.804 120.400 -0.014 0.000 2.751 151 D HA -0.198 4.444 4.640 0.003 0.000 0.233 151 D C 1.273 177.576 176.300 0.005 0.000 1.149 151 D CA 2.993 56.992 54.000 -0.001 0.000 0.682 151 D CB -0.839 39.962 40.800 0.002 0.000 1.068 151 D HN 2.297 nan 8.370 nan 0.000 0.429 152 G N -2.113 106.691 108.800 0.007 0.000 2.279 152 G HA2 -0.199 3.763 3.960 0.003 0.000 0.223 152 G HA3 -0.199 3.763 3.960 0.003 0.000 0.223 152 G C 0.713 175.651 174.900 0.065 0.000 1.015 152 G CA 0.489 45.614 45.100 0.042 0.000 0.621 152 G HN 0.900 nan 8.290 nan 0.000 0.506 153 G N -0.635 108.161 108.800 -0.007 0.000 2.606 153 G HA2 0.702 4.663 3.960 0.003 0.000 0.262 153 G HA3 0.702 4.663 3.960 0.003 0.000 0.262 153 G C -0.857 173.811 174.900 -0.387 0.000 1.394 153 G CA -0.114 44.942 45.100 -0.074 0.000 1.044 153 G HN 1.009 nan 8.290 nan 0.000 0.553 154 L N -0.317 120.576 121.223 -0.549 0.000 2.362 154 L HA 0.533 4.875 4.340 0.003 0.000 0.275 154 L C -0.689 176.020 176.870 -0.268 0.000 0.998 154 L CA -0.783 53.720 54.840 -0.561 0.000 0.820 154 L CB 1.955 43.460 42.059 -0.922 0.000 1.270 154 L HN 0.366 nan 8.230 nan 0.000 0.415 155 E N 2.906 122.808 120.200 -0.498 0.000 2.175 155 E HA 0.642 4.994 4.350 0.003 0.000 0.278 155 E C -0.529 175.847 176.600 -0.374 0.000 0.969 155 E CA -0.456 55.616 56.400 -0.546 0.000 0.796 155 E CB 1.915 31.030 29.700 -0.975 0.000 1.104 155 E HN 0.818 nan 8.360 nan 0.000 0.395 156 G N 2.194 110.969 108.800 -0.042 0.000 2.482 156 G HA2 0.595 4.557 3.960 0.003 0.000 0.317 156 G HA3 0.595 4.557 3.960 0.003 0.000 0.317 156 G C -0.586 174.365 174.900 0.086 0.000 1.241 156 G CA -0.577 44.603 45.100 0.134 0.000 0.967 156 G HN 0.144 nan 8.290 nan 0.000 0.482 157 R N 0.662 121.189 120.500 0.044 0.000 2.502 157 R HA 0.597 4.939 4.340 0.003 0.000 0.298 157 R C -1.154 175.015 176.300 -0.219 0.000 1.018 157 R CA -0.687 55.380 56.100 -0.056 0.000 0.899 157 R CB 1.665 31.987 30.300 0.036 0.000 1.181 157 R HN 0.537 nan 8.270 nan 0.000 0.444 158 S N 1.458 116.846 115.700 -0.520 0.000 2.536 158 S HA 0.485 4.957 4.470 0.003 0.000 0.287 158 S C -1.130 173.107 174.600 -0.606 0.000 1.101 158 S CA -0.966 56.817 58.200 -0.695 0.000 0.950 158 S CB 2.430 64.860 63.200 -1.283 0.000 1.056 158 S HN 0.298 nan 8.310 nan 0.000 0.481 159 D N 2.328 122.515 120.400 -0.356 0.000 2.408 159 D HA 0.467 5.109 4.640 0.003 0.000 0.243 159 D C -0.789 175.410 176.300 -0.169 0.000 1.075 159 D CA -0.139 53.721 54.000 -0.233 0.000 0.832 159 D CB 1.459 42.180 40.800 -0.132 0.000 1.162 159 D HN 0.384 nan 8.370 nan 0.000 0.515 160 M N 1.249 120.779 119.600 -0.117 0.000 2.465 160 M HA 0.563 5.045 4.480 0.003 0.000 0.316 160 M C -0.584 175.886 176.300 0.283 0.000 1.121 160 M CA -0.883 54.442 55.300 0.042 0.000 0.934 160 M CB 2.510 35.027 32.600 -0.139 0.000 1.692 160 M HN 0.294 nan 8.290 nan 0.000 0.444 161 A N 3.086 126.127 122.820 0.369 0.000 2.287 161 A HA 0.712 5.034 4.320 0.003 0.000 0.317 161 A C -1.344 176.479 177.584 0.398 0.000 1.220 161 A CA -0.578 51.649 52.037 0.317 0.000 0.835 161 A CB 0.624 19.679 19.000 0.092 0.000 1.180 161 A HN 0.758 nan 8.150 nan 0.000 0.500 162 L N 2.735 124.061 121.223 0.171 0.000 2.262 162 L HA 0.490 4.832 4.340 0.003 0.000 0.288 162 L C -0.017 176.756 176.870 -0.162 0.000 1.035 162 L CA -0.302 54.373 54.840 -0.275 0.000 0.820 162 L CB 0.656 42.302 42.059 -0.688 0.000 1.204 162 L HN 0.627 nan 8.230 nan 0.000 0.424 163 K N 4.525 124.801 120.400 -0.205 0.000 2.414 163 K HA 0.373 4.695 4.320 0.003 0.000 0.272 163 K C -0.841 175.590 176.600 -0.281 0.000 0.993 163 K CA 0.519 56.591 56.287 -0.360 0.000 0.964 163 K CB 0.377 32.742 32.500 -0.225 0.000 0.925 163 K HN 0.558 nan 8.250 nan 0.000 0.487 164 L N 1.750 122.808 121.223 -0.276 0.000 2.333 164 L HA 0.392 4.734 4.340 0.003 0.000 0.269 164 L C -0.505 176.288 176.870 -0.128 0.000 1.010 164 L CA -1.573 53.165 54.840 -0.169 0.000 0.818 164 L CB 1.910 43.888 42.059 -0.136 0.000 1.306 164 L HN 0.263 nan 8.230 nan 0.000 0.430 165 V N 1.987 121.847 119.914 -0.090 0.000 2.540 165 V HA 0.141 4.263 4.120 0.003 0.000 0.297 165 V C 1.161 177.220 176.094 -0.058 0.000 1.024 165 V CA 1.569 63.829 62.300 -0.067 0.000 1.105 165 V CB 0.489 32.281 31.823 -0.052 0.000 0.938 165 V HN 1.111 nan 8.190 nan 0.000 0.482 166 G N 3.425 112.194 108.800 -0.052 0.000 2.148 166 G HA2 0.136 4.098 3.960 0.003 0.000 0.254 166 G HA3 0.136 4.098 3.960 0.003 0.000 0.254 166 G C 0.799 175.672 174.900 -0.046 0.000 0.981 166 G CA 0.142 45.217 45.100 -0.041 0.000 0.670 166 G HN 2.403 nan 8.290 nan 0.000 0.528 167 G N -1.973 106.784 108.800 -0.072 0.000 2.699 167 G HA2 0.537 4.499 3.960 0.003 0.000 0.686 167 G HA3 0.537 4.499 3.960 0.003 0.000 0.686 167 G C 1.111 175.946 174.900 -0.107 0.000 1.301 167 G CA 0.876 45.926 45.100 -0.084 0.000 0.816 167 G HN 2.679 nan 8.290 nan 0.000 0.595 168 G N -0.539 108.186 108.800 -0.125 0.000 2.757 168 G HA2 0.405 4.367 3.960 0.003 0.000 0.638 168 G HA3 0.405 4.367 3.960 0.003 0.000 0.638 168 G C -0.595 174.131 174.900 -0.290 0.000 1.344 168 G CA 0.688 45.749 45.100 -0.065 0.000 0.855 168 G HN 2.173 nan 8.290 nan 0.000 0.537 169 H N -1.591 117.481 119.070 0.003 0.000 2.768 169 H HA 0.682 5.242 4.556 0.006 0.000 0.371 169 H C -0.405 174.934 175.328 0.019 0.000 1.151 169 H CA -0.715 55.336 56.048 0.004 0.000 1.165 169 H CB 1.844 31.617 29.762 0.017 0.000 1.722 169 H HN 0.615 nan 8.280 nan 0.000 0.543 170 L N 2.829 124.128 121.223 0.126 0.000 2.282 170 L HA 0.453 4.795 4.340 0.003 0.000 0.288 170 L C -1.177 175.791 176.870 0.164 0.000 1.033 170 L CA -0.435 54.486 54.840 0.135 0.000 0.807 170 L CB 0.366 42.511 42.059 0.143 0.000 1.209 170 L HN 0.503 nan 8.230 nan 0.000 0.423 171 I N 4.726 125.376 120.570 0.134 0.000 2.428 171 I HA 0.468 4.640 4.170 0.003 0.000 0.296 171 I C -0.088 176.052 176.117 0.039 0.000 0.985 171 I CA -0.033 61.328 61.300 0.102 0.000 1.260 171 I CB 1.321 39.355 38.000 0.057 0.000 1.389 171 I HN 0.818 nan 8.210 nan 0.000 0.484 172 C N 4.945 124.225 119.300 -0.032 0.000 2.802 172 C HA 0.692 5.154 4.460 0.003 0.000 0.307 172 C C -0.712 174.191 174.990 -0.145 0.000 1.222 172 C CA -0.857 58.040 59.018 -0.202 0.000 1.580 172 C CB 1.610 28.916 27.740 -0.723 0.000 2.119 172 C HN 0.841 nan 8.230 nan 0.000 0.479 173 N N 0.851 119.479 118.700 -0.120 0.000 2.284 173 N HA 0.720 5.462 4.740 0.003 0.000 0.300 173 N C -1.392 174.088 175.510 -0.051 0.000 1.047 173 N CA -0.309 52.656 53.050 -0.142 0.000 0.821 173 N CB 1.792 40.220 38.487 -0.099 0.000 1.337 173 N HN 0.863 nan 8.380 nan 0.000 0.482 174 F N 0.506 120.390 119.950 -0.111 0.000 2.551 174 F HA 0.609 5.137 4.527 0.002 0.000 0.316 174 F C -0.861 174.893 175.800 -0.077 0.000 1.089 174 F CA -0.992 56.951 58.000 -0.094 0.000 0.915 174 F CB 1.374 40.303 39.000 -0.120 0.000 1.186 174 F HN 0.078 nan 8.300 nan 0.000 0.456 175 K N 2.603 123.125 120.400 0.204 0.000 2.235 175 K HA 0.550 4.872 4.320 0.003 0.000 0.266 175 K C -1.127 175.531 176.600 0.096 0.000 0.980 175 K CA -0.766 55.588 56.287 0.112 0.000 0.849 175 K CB 2.110 34.643 32.500 0.056 0.000 1.098 175 K HN 0.779 nan 8.250 nan 0.000 0.445 176 T N 1.586 116.144 114.554 0.007 0.000 2.824 176 T HA 0.278 4.630 4.350 0.003 0.000 0.282 176 T C -0.413 174.067 174.700 -0.367 0.000 0.993 176 T CA -0.797 61.166 62.100 -0.227 0.000 0.967 176 T CB 1.478 70.056 68.868 -0.483 0.000 0.960 176 T HN 0.421 nan 8.240 nan 0.000 0.441 177 T N 2.830 117.212 114.554 -0.287 0.000 2.767 177 T HA 0.469 4.821 4.350 0.003 0.000 0.284 177 T C -0.863 173.716 174.700 -0.203 0.000 0.973 177 T CA -0.612 61.353 62.100 -0.225 0.000 0.996 177 T CB 0.160 68.978 68.868 -0.083 0.000 0.927 177 T HN 0.425 nan 8.240 nan 0.000 0.456 178 Y N 2.278 122.651 120.300 0.122 0.000 2.335 178 Y HA 0.526 5.078 4.550 0.003 0.000 0.339 178 Y C 0.912 176.967 175.900 0.259 0.000 0.987 178 Y CA -1.090 57.196 58.100 0.311 0.000 1.140 178 Y CB 1.049 39.737 38.460 0.381 0.000 1.173 178 Y HN 0.364 nan 8.280 nan 0.000 0.486 179 R N 1.577 122.383 120.500 0.511 0.000 2.513 179 R HA 0.487 4.829 4.340 0.003 0.000 0.301 179 R C -0.532 176.030 176.300 0.436 0.000 0.968 179 R CA -0.843 55.507 56.100 0.417 0.000 0.872 179 R CB 2.153 32.585 30.300 0.219 0.000 1.177 179 R HN 0.638 nan 8.270 nan 0.000 0.444 180 S N 1.296 117.207 115.700 0.350 0.000 2.601 180 S HA 0.128 4.600 4.470 0.003 0.000 0.271 180 S C 0.601 175.230 174.600 0.049 0.000 1.305 180 S CA -0.489 57.747 58.200 0.059 0.000 1.022 180 S CB 0.756 63.764 63.200 -0.320 0.000 0.940 180 S HN 0.615 nan 8.310 nan 0.000 0.525 181 K N 1.633 122.033 120.400 0.000 0.000 2.417 181 K HA 0.138 4.460 4.320 0.003 0.000 0.196 181 K C 0.306 176.890 176.600 -0.028 0.000 1.023 181 K CA 0.033 56.316 56.287 -0.008 0.000 1.122 181 K CB 0.117 32.606 32.500 -0.018 0.000 0.850 181 K HN 0.441 nan 8.250 nan 0.000 0.521 182 K N 2.293 122.657 120.400 -0.061 0.000 2.159 182 K HA 0.252 4.574 4.320 0.003 0.000 0.266 182 K C -2.717 173.857 176.600 -0.044 0.000 0.975 182 K CA -2.253 53.998 56.287 -0.061 0.000 0.865 182 K CB 1.094 33.534 32.500 -0.100 0.000 1.087 182 K HN -0.290 nan 8.250 nan 0.000 0.446 183 P HA -0.050 nan 4.420 nan 0.000 0.265 183 P C -0.096 177.198 177.300 -0.010 0.000 1.187 183 P CA 0.147 63.241 63.100 -0.009 0.000 0.766 183 P CB 0.824 32.521 31.700 -0.005 0.000 0.820 184 A N 4.164 126.988 122.820 0.007 0.000 2.042 184 A HA -0.289 4.033 4.320 0.003 0.000 0.222 184 A C 1.669 179.257 177.584 0.006 0.000 1.167 184 A CA 1.845 53.892 52.037 0.017 0.000 0.649 184 A CB -0.887 18.130 19.000 0.027 0.000 0.809 184 A HN 0.621 nan 8.150 nan 0.000 0.457 185 K N -0.316 120.084 120.400 0.000 0.000 2.167 185 K HA -0.011 4.311 4.320 0.003 0.000 0.203 185 K C 0.772 177.367 176.600 -0.009 0.000 1.052 185 K CA 1.112 57.398 56.287 -0.001 0.000 0.956 185 K CB -0.142 32.358 32.500 0.000 0.000 0.735 185 K HN 0.432 nan 8.250 nan 0.000 0.451 186 N N 1.198 119.888 118.700 -0.017 0.000 2.336 186 N HA 0.056 4.798 4.740 0.003 0.000 0.189 186 N C -0.371 175.114 175.510 -0.043 0.000 1.113 186 N CA 0.373 53.409 53.050 -0.024 0.000 0.858 186 N CB 0.128 38.602 38.487 -0.022 0.000 0.970 186 N HN 0.107 nan 8.380 nan 0.000 0.471 187 L N -1.985 119.208 121.223 -0.049 0.000 2.388 187 L HA 0.547 4.889 4.340 0.003 0.000 0.264 187 L C -0.175 176.675 176.870 -0.033 0.000 0.998 187 L CA -1.047 53.749 54.840 -0.072 0.000 0.817 187 L CB 1.556 43.519 42.059 -0.160 0.000 1.338 187 L HN -0.300 nan 8.230 nan 0.000 0.414 188 K N 2.104 122.482 120.400 -0.037 0.000 2.227 188 K HA 0.538 4.860 4.320 0.003 0.000 0.280 188 K C -0.746 175.861 176.600 0.013 0.000 1.041 188 K CA -0.636 55.644 56.287 -0.012 0.000 0.905 188 K CB 0.764 33.249 32.500 -0.025 0.000 1.068 188 K HN 0.601 nan 8.250 nan 0.000 0.470 189 M N 5.402 125.024 119.600 0.037 0.000 2.235 189 M HA 0.272 4.754 4.480 0.003 0.000 0.351 189 M C -2.008 174.318 176.300 0.043 0.000 1.178 189 M CA -2.541 52.796 55.300 0.062 0.000 1.143 189 M CB 0.413 33.047 32.600 0.056 0.000 1.530 189 M HN 0.518 nan 8.290 nan 0.000 0.461 190 P HA 0.390 nan 4.420 nan 0.000 0.281 190 P C -0.015 177.362 177.300 0.128 0.000 1.264 190 P CA -0.331 62.817 63.100 0.079 0.000 0.824 190 P CB 0.890 32.633 31.700 0.072 0.000 1.092 191 G N 0.037 108.939 108.800 0.170 0.000 2.783 191 G HA2 0.291 4.253 3.960 0.003 0.000 0.182 191 G HA3 0.291 4.253 3.960 0.003 0.000 0.182 191 G C -0.498 174.529 174.900 0.212 0.000 1.516 191 G CA -0.495 44.697 45.100 0.153 0.000 1.079 191 G HN 0.391 nan 8.290 nan 0.000 0.573 192 V N 1.088 121.093 119.914 0.151 0.000 2.521 192 V HA 0.416 4.538 4.120 0.003 0.000 0.286 192 V C -0.203 175.966 176.094 0.125 0.000 1.034 192 V CA 0.259 62.598 62.300 0.065 0.000 1.045 192 V CB -0.569 31.246 31.823 -0.014 0.000 0.974 192 V HN 0.621 nan 8.190 nan 0.000 0.480 193 Y N 4.033 124.185 120.300 -0.246 0.000 2.715 193 Y HA 0.822 5.374 4.550 0.004 0.000 0.331 193 Y C -1.752 173.705 175.900 -0.737 0.000 1.197 193 Y CA -1.875 56.015 58.100 -0.349 0.000 1.079 193 Y CB 1.553 39.928 38.460 -0.141 0.000 1.298 193 Y HN 0.401 nan 8.280 nan 0.000 0.477 194 Y N 0.084 120.464 120.300 0.134 0.000 2.462 194 Y HA 0.686 5.238 4.550 0.003 0.000 0.346 194 Y C -1.073 174.839 175.900 0.020 0.000 0.976 194 Y CA -1.472 56.634 58.100 0.010 0.000 1.044 194 Y CB 2.425 40.903 38.460 0.029 0.000 1.230 194 Y HN 0.533 nan 8.280 nan 0.000 0.455 195 V N 3.349 123.308 119.914 0.076 0.000 2.409 195 V HA 0.266 4.388 4.120 0.003 0.000 0.290 195 V C -0.960 175.055 176.094 -0.132 0.000 1.017 195 V CA -1.067 61.186 62.300 -0.079 0.000 0.841 195 V CB 1.442 33.171 31.823 -0.156 0.000 1.003 195 V HN 0.695 nan 8.190 nan 0.000 0.426 196 D N 3.763 124.077 120.400 -0.144 0.000 2.308 196 D HA 0.321 4.963 4.640 0.003 0.000 0.251 196 D C -0.194 175.966 176.300 -0.233 0.000 1.127 196 D CA 0.100 54.039 54.000 -0.103 0.000 0.876 196 D CB 0.794 41.567 40.800 -0.045 0.000 1.176 196 D HN 0.496 nan 8.370 nan 0.000 0.446 197 H N 1.623 120.696 119.070 0.006 0.000 2.524 197 H HA 0.397 4.955 4.556 0.004 0.000 0.353 197 H C -0.173 175.172 175.328 0.029 0.000 1.136 197 H CA -0.554 55.498 56.048 0.007 0.000 1.193 197 H CB 2.361 32.119 29.762 -0.006 0.000 1.558 197 H HN 0.196 nan 8.280 nan 0.000 0.515 198 R N 3.262 123.855 120.500 0.154 0.000 2.407 198 R HA 0.181 4.523 4.340 0.003 0.000 0.298 198 R C -1.428 174.962 176.300 0.150 0.000 1.166 198 R CA -0.914 55.273 56.100 0.146 0.000 1.006 198 R CB 0.459 30.833 30.300 0.124 0.000 1.145 198 R HN 0.301 nan 8.270 nan 0.000 0.538 199 L N 3.639 124.953 121.223 0.151 0.000 2.264 199 L HA 0.432 4.774 4.340 0.003 0.000 0.289 199 L C -0.961 176.021 176.870 0.187 0.000 1.044 199 L CA 0.286 55.208 54.840 0.136 0.000 0.807 199 L CB 1.262 43.368 42.059 0.079 0.000 1.192 199 L HN 0.560 nan 8.230 nan 0.000 0.425 200 E N 4.396 124.701 120.200 0.174 0.000 2.272 200 E HA 0.388 4.740 4.350 0.003 0.000 0.269 200 E C -1.122 175.547 176.600 0.117 0.000 0.877 200 E CA -0.937 55.557 56.400 0.158 0.000 0.755 200 E CB 2.123 31.908 29.700 0.141 0.000 1.192 200 E HN 0.469 nan 8.360 nan 0.000 0.422 201 R N 3.356 123.907 120.500 0.086 0.000 2.401 201 R HA 0.120 4.462 4.340 0.003 0.000 0.299 201 R C 0.675 176.970 176.300 -0.009 0.000 1.064 201 R CA -0.050 56.058 56.100 0.014 0.000 1.000 201 R CB 0.362 30.654 30.300 -0.013 0.000 0.973 201 R HN 0.546 nan 8.270 nan 0.000 0.438 202 I N 2.806 123.353 120.570 -0.038 0.000 2.556 202 I HA 0.072 4.244 4.170 0.003 0.000 0.251 202 I C 0.257 176.339 176.117 -0.057 0.000 1.105 202 I CA 1.189 62.466 61.300 -0.039 0.000 1.436 202 I CB -0.481 37.501 38.000 -0.031 0.000 1.139 202 I HN 0.564 nan 8.210 nan 0.000 0.438 203 K N 0.821 121.160 120.400 -0.101 0.000 2.527 203 K HA 0.426 4.748 4.320 0.003 0.000 0.260 203 K C -0.911 175.577 176.600 -0.186 0.000 0.937 203 K CA -0.586 55.642 56.287 -0.099 0.000 0.826 203 K CB 2.877 35.356 32.500 -0.035 0.000 1.359 203 K HN 0.066 nan 8.250 nan 0.000 0.434 204 E N 0.703 120.821 120.200 -0.137 0.000 2.336 204 E HA 0.832 5.184 4.350 0.003 0.000 0.267 204 E C -1.361 175.211 176.600 -0.047 0.000 0.906 204 E CA -1.469 54.829 56.400 -0.171 0.000 0.781 204 E CB 2.282 31.872 29.700 -0.183 0.000 1.261 204 E HN 0.506 nan 8.360 nan 0.000 0.436 205 A N 1.653 124.467 122.820 -0.009 0.000 2.520 205 A HA 0.512 4.834 4.320 0.003 0.000 0.298 205 A C -1.043 176.551 177.584 0.017 0.000 1.051 205 A CA -0.753 51.313 52.037 0.049 0.000 0.690 205 A CB 0.907 19.999 19.000 0.153 0.000 1.281 205 A HN 0.699 nan 8.150 nan 0.000 0.402 206 D N 1.391 121.791 120.400 0.001 0.000 2.699 206 D HA -0.144 4.498 4.640 0.003 0.000 0.239 206 D C -0.252 176.034 176.300 -0.024 0.000 1.136 206 D CA 1.857 55.852 54.000 -0.007 0.000 0.668 206 D CB -1.183 39.620 40.800 0.005 0.000 1.060 206 D HN 0.857 nan 8.370 nan 0.000 0.429 207 K N -0.601 119.775 120.400 -0.041 0.000 3.162 207 K HA -0.249 4.073 4.320 0.003 0.000 0.268 207 K C 0.017 176.570 176.600 -0.078 0.000 1.062 207 K CA 0.992 57.244 56.287 -0.059 0.000 0.769 207 K CB -1.370 31.097 32.500 -0.055 0.000 1.274 207 K HN 0.601 nan 8.250 nan 0.000 0.478 208 E N -2.595 117.539 120.200 -0.109 0.000 2.694 208 E HA -0.242 4.110 4.350 0.003 0.000 0.272 208 E C 0.440 176.967 176.600 -0.122 0.000 1.040 208 E CA 0.991 57.279 56.400 -0.186 0.000 0.809 208 E CB -1.447 28.175 29.700 -0.130 0.000 1.389 208 E HN 0.543 nan 8.360 nan 0.000 0.413 209 T N -0.873 113.648 114.554 -0.054 0.000 3.009 209 T HA -0.027 4.324 4.350 0.003 0.000 0.258 209 T C -0.001 174.739 174.700 0.068 0.000 1.063 209 T CA 0.970 63.085 62.100 0.024 0.000 1.139 209 T CB 0.051 68.942 68.868 0.038 0.000 0.890 209 T HN 0.336 nan 8.240 nan 0.000 0.471 210 Y N 1.143 121.369 120.300 -0.124 0.000 2.409 210 Y HA 0.599 5.151 4.550 0.003 0.000 0.343 210 Y C -1.311 174.429 175.900 -0.265 0.000 0.973 210 Y CA -1.381 56.629 58.100 -0.149 0.000 1.064 210 Y CB 1.400 39.806 38.460 -0.090 0.000 1.207 210 Y HN -0.222 nan 8.280 nan 0.000 0.452 211 V N 5.408 124.688 119.914 -1.056 0.000 2.971 211 V HA 0.416 4.538 4.120 0.003 0.000 0.309 211 V C -1.324 174.198 176.094 -0.954 0.000 1.130 211 V CA -0.988 60.722 62.300 -0.984 0.000 0.964 211 V CB 2.172 33.243 31.823 -1.253 0.000 1.029 211 V HN 0.782 nan 8.190 nan 0.000 0.427 212 E N 2.499 122.333 120.200 -0.611 0.000 2.218 212 E HA 0.563 4.915 4.350 0.003 0.000 0.263 212 E C -1.306 175.168 176.600 -0.210 0.000 0.879 212 E CA -0.490 55.685 56.400 -0.374 0.000 0.762 212 E CB 1.836 31.388 29.700 -0.247 0.000 1.166 212 E HN 0.693 nan 8.360 nan 0.000 0.415 213 Q N 2.306 122.023 119.800 -0.138 0.000 2.365 213 Q HA 0.321 4.663 4.340 0.003 0.000 0.269 213 Q C -1.101 174.922 176.000 0.039 0.000 1.061 213 Q CA -0.893 54.891 55.803 -0.031 0.000 0.816 213 Q CB 2.326 31.051 28.738 -0.022 0.000 1.325 213 Q HN 0.526 nan 8.270 nan 0.000 0.446 214 H N 1.412 120.469 119.070 -0.021 0.000 2.731 214 H HA 0.528 5.085 4.556 0.003 0.000 0.368 214 H C -1.496 173.840 175.328 0.013 0.000 1.168 214 H CA -0.399 55.640 56.048 -0.016 0.000 1.181 214 H CB 2.299 32.055 29.762 -0.011 0.000 1.743 214 H HN 0.780 nan 8.280 nan 0.000 0.547 215 E N 2.809 122.610 120.200 -0.666 0.000 2.352 215 E HA 0.321 4.673 4.350 0.003 0.000 0.280 215 E C -1.971 174.393 176.600 -0.394 0.000 0.930 215 E CA -0.728 55.475 56.400 -0.329 0.000 0.765 215 E CB 2.937 32.569 29.700 -0.114 0.000 1.219 215 E HN 0.298 nan 8.360 nan 0.000 0.434 216 V N 2.865 122.726 119.914 -0.088 0.000 2.409 216 V HA 0.863 4.985 4.120 0.003 0.000 0.291 216 V C -1.161 174.920 176.094 -0.022 0.000 1.020 216 V CA -0.092 62.198 62.300 -0.016 0.000 0.848 216 V CB 1.106 32.978 31.823 0.082 0.000 0.990 216 V HN 0.725 nan 8.190 nan 0.000 0.430 217 A N 6.073 128.856 122.820 -0.062 0.000 2.343 217 A HA 0.857 5.179 4.320 0.003 0.000 0.308 217 A C -1.301 176.182 177.584 -0.169 0.000 1.092 217 A CA -0.508 51.406 52.037 -0.205 0.000 0.751 217 A CB 1.909 20.810 19.000 -0.165 0.000 1.203 217 A HN 1.050 nan 8.150 nan 0.000 0.452 218 V N 2.002 121.788 119.914 -0.214 0.000 2.488 218 V HA 0.610 4.732 4.120 0.003 0.000 0.293 218 V C 0.424 176.408 176.094 -0.183 0.000 1.027 218 V CA -0.475 61.731 62.300 -0.157 0.000 0.862 218 V CB 1.211 32.984 31.823 -0.083 0.000 1.008 218 V HN 1.254 nan 8.190 nan 0.000 0.428 219 A N 5.982 128.644 122.820 -0.264 0.000 2.363 219 A HA 0.899 5.221 4.320 0.003 0.000 0.270 219 A C 0.253 177.730 177.584 -0.178 0.000 1.121 219 A CA -0.259 51.632 52.037 -0.244 0.000 0.800 219 A CB 0.480 19.100 19.000 -0.634 0.000 1.052 219 A HN 1.062 nan 8.150 nan 0.000 0.493 220 R N 0.812 121.271 120.500 -0.068 0.000 2.766 220 R HA 0.680 5.022 4.340 0.003 0.000 0.270 220 R C -1.566 174.728 176.300 -0.010 0.000 1.035 220 R CA -0.841 55.203 56.100 -0.094 0.000 0.911 220 R CB 0.573 30.878 30.300 0.007 0.000 1.243 220 R HN 0.457 nan 8.270 nan 0.000 0.460 221 Y N -0.421 120.000 120.300 0.200 0.000 2.534 221 Y HA 0.507 5.059 4.550 0.003 0.000 0.338 221 Y C 0.310 176.359 175.900 0.249 0.000 1.279 221 Y CA -1.529 56.736 58.100 0.275 0.000 1.436 221 Y CB 0.834 39.391 38.460 0.161 0.000 1.573 221 Y HN 0.581 nan 8.280 nan 0.000 0.567 222 C N 2.975 122.520 119.300 0.407 0.000 2.325 222 C HA 0.169 4.631 4.460 0.003 0.000 0.347 222 C C 1.248 176.302 174.990 0.106 0.000 1.263 222 C CA -0.591 58.501 59.018 0.122 0.000 1.806 222 C CB -1.359 26.390 27.740 0.013 0.000 2.405 222 C HN 0.925 nan 8.230 nan 0.000 0.537 223 D N 4.554 124.989 120.400 0.057 0.000 2.355 223 D HA -0.052 4.590 4.640 0.003 0.000 0.218 223 D C 0.455 176.768 176.300 0.022 0.000 1.004 223 D CA 0.199 54.227 54.000 0.048 0.000 0.880 223 D CB 0.047 40.868 40.800 0.034 0.000 0.911 223 D HN 0.557 nan 8.370 nan 0.000 0.528 224 L N 2.134 123.359 121.223 0.004 0.000 2.485 224 L HA 0.145 4.487 4.340 0.003 0.000 0.275 224 L C -1.549 175.321 176.870 0.000 0.000 1.207 224 L CA -1.484 53.352 54.840 -0.007 0.000 0.855 224 L CB -0.195 41.849 42.059 -0.024 0.000 1.114 224 L HN -0.104 nan 8.230 nan 0.000 0.485 225 P HA 0.028 nan 4.420 nan 0.000 0.266 225 P C -1.107 176.191 177.300 -0.004 0.000 1.193 225 P CA -0.099 62.999 63.100 -0.002 0.000 0.770 225 P CB 0.534 32.232 31.700 -0.004 0.000 0.836 226 S N 1.724 117.422 115.700 -0.004 0.000 2.532 226 S HA 0.283 4.755 4.470 0.003 0.000 0.299 226 S C 0.691 175.287 174.600 -0.006 0.000 1.105 226 S CA -0.949 57.248 58.200 -0.005 0.000 1.018 226 S CB 2.199 65.395 63.200 -0.006 0.000 1.021 226 S HN 0.314 nan 8.310 nan 0.000 0.483 227 K N 0.998 121.394 120.400 -0.007 0.000 2.366 227 K HA 0.178 4.500 4.320 0.003 0.000 0.198 227 K C 0.316 176.911 176.600 -0.007 0.000 1.044 227 K CA 0.618 56.901 56.287 -0.007 0.000 0.973 227 K CB -0.194 32.302 32.500 -0.007 0.000 0.767 227 K HN 0.568 nan 8.250 nan 0.000 0.475 228 L N 0.000 121.218 121.223 -0.008 0.000 2.949 228 L HA 0.000 4.342 4.340 0.003 0.000 0.249 228 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 228 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502