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 6fit_1_A DATA FIRST_RESID 2 DATA SEQUENCE SFRFGQHLIK PSVVFLKTEL SFALVNRKPV VPGHVLVCPL RPVERFHDLR DATA SEQUENCE PDEVADLFQT TQRVGTVVEK HFHGTSLTFS MQDGPEAGQT VKHVHVHVLP DATA SEQUENCE RKAGDFXXXX XXXXXXXXXX XXXXXXXWRS EEEMAAEAAA LRVYFQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.247 174.600 -0.589 0.000 1.055 2 S CA 0.000 58.011 58.200 -0.315 0.000 1.107 2 S CB 0.000 62.955 63.200 -0.408 0.000 0.593 3 F N 2.882 122.729 119.950 -0.171 0.000 2.546 3 F HA 0.671 5.200 4.527 0.003 0.000 0.320 3 F C 0.273 176.004 175.800 -0.116 0.000 1.076 3 F CA -0.904 56.898 58.000 -0.330 0.000 0.928 3 F CB 1.306 39.928 39.000 -0.630 0.000 1.189 3 F HN -0.073 nan 8.300 nan 0.000 0.465 4 R N 1.497 122.082 120.500 0.142 0.000 2.561 4 R HA 0.651 4.993 4.340 0.003 0.000 0.297 4 R C -1.941 174.642 176.300 0.470 0.000 0.969 4 R CA -0.635 55.624 56.100 0.266 0.000 0.879 4 R CB 1.826 32.234 30.300 0.181 0.000 1.178 4 R HN 0.537 nan 8.270 nan 0.000 0.445 5 F N 3.402 123.502 119.950 0.251 0.000 2.443 5 F HA 0.496 5.024 4.527 0.003 0.000 0.369 5 F C 0.629 176.539 175.800 0.183 0.000 1.090 5 F CA 0.084 58.183 58.000 0.165 0.000 1.129 5 F CB 0.719 39.817 39.000 0.162 0.000 1.367 5 F HN 1.052 nan 8.300 nan 0.000 0.465 6 G N 5.237 114.133 108.800 0.159 0.000 2.536 6 G HA2 -0.375 3.586 3.960 0.003 0.000 0.280 6 G HA3 -0.375 3.586 3.960 0.003 0.000 0.280 6 G C 0.935 175.772 174.900 -0.105 0.000 1.152 6 G CA 0.422 45.467 45.100 -0.092 0.000 0.970 6 G HN 0.744 nan 8.290 nan 0.000 0.549 7 Q N 1.568 121.194 119.800 -0.290 0.000 2.083 7 Q HA -0.049 4.292 4.340 0.003 0.000 0.198 7 Q C 1.200 177.147 176.000 -0.088 0.000 0.969 7 Q CA 1.777 57.466 55.803 -0.191 0.000 0.838 7 Q CB -0.738 27.869 28.738 -0.219 0.000 0.900 7 Q HN 0.887 nan 8.270 nan 0.000 0.436 8 H N 0.825 119.928 119.070 0.055 0.000 2.732 8 H HA 0.376 4.934 4.556 0.003 0.000 0.351 8 H C -0.368 175.048 175.328 0.147 0.000 1.090 8 H CA -0.347 55.764 56.048 0.105 0.000 1.431 8 H CB 0.881 30.727 29.762 0.141 0.000 1.447 8 H HN 0.123 nan 8.280 nan 0.000 0.582 9 L N 3.510 124.883 121.223 0.250 0.000 2.307 9 L HA 0.406 4.748 4.340 0.003 0.000 0.284 9 L C -0.587 176.395 176.870 0.187 0.000 1.023 9 L CA -0.596 54.354 54.840 0.183 0.000 0.810 9 L CB 0.733 42.856 42.059 0.106 0.000 1.231 9 L HN 0.504 nan 8.230 nan 0.000 0.423 10 I N 4.431 125.121 120.570 0.200 0.000 2.441 10 I HA 0.309 4.481 4.170 0.003 0.000 0.295 10 I C -0.353 175.869 176.117 0.176 0.000 0.994 10 I CA -0.855 60.550 61.300 0.176 0.000 1.144 10 I CB 1.773 39.890 38.000 0.195 0.000 1.314 10 I HN 0.513 nan 8.210 nan 0.000 0.445 11 K N 6.930 127.406 120.400 0.127 0.000 2.339 11 K HA 0.191 4.513 4.320 0.003 0.000 0.286 11 K C -1.812 174.883 176.600 0.158 0.000 1.050 11 K CA -1.294 55.066 56.287 0.122 0.000 0.956 11 K CB 0.598 33.143 32.500 0.075 0.000 0.990 11 K HN 0.252 nan 8.250 nan 0.000 0.475 12 P HA -0.266 nan 4.420 nan 0.000 0.219 12 P C 0.107 177.482 177.300 0.125 0.000 1.158 12 P CA 1.366 64.636 63.100 0.283 0.000 0.895 12 P CB 0.080 31.921 31.700 0.235 0.000 0.792 13 S N -1.598 114.160 115.700 0.097 0.000 4.175 13 S HA 0.261 4.733 4.470 0.003 0.000 0.193 13 S C 0.677 175.314 174.600 0.061 0.000 1.373 13 S CA -0.225 58.018 58.200 0.072 0.000 0.908 13 S CB -0.627 62.609 63.200 0.061 0.000 1.547 13 S HN -0.043 nan 8.310 nan 0.000 0.440 14 V N -0.126 119.820 119.914 0.053 0.000 3.304 14 V HA 0.009 4.131 4.120 0.003 0.000 0.254 14 V C 0.020 176.128 176.094 0.024 0.000 1.811 14 V CA -0.051 62.276 62.300 0.045 0.000 1.006 14 V CB -0.012 31.826 31.823 0.025 0.000 0.948 14 V HN 0.519 nan 8.190 nan 0.000 0.346 15 V N 3.410 123.285 119.914 -0.066 0.000 2.427 15 V HA 0.201 4.323 4.120 0.003 0.000 0.268 15 V C 0.727 176.754 176.094 -0.112 0.000 1.046 15 V CA 0.395 62.548 62.300 -0.245 0.000 0.970 15 V CB 0.692 32.137 31.823 -0.630 0.000 1.001 15 V HN 0.599 nan 8.190 nan 0.000 0.476 16 F N 5.289 125.160 119.950 -0.132 0.000 2.639 16 F HA 0.754 5.282 4.527 0.003 0.000 0.300 16 F C -0.479 175.236 175.800 -0.141 0.000 1.109 16 F CA -0.757 57.203 58.000 -0.066 0.000 1.335 16 F CB 0.188 39.198 39.000 0.015 0.000 1.014 16 F HN 0.355 nan 8.300 nan 0.000 0.537 17 L N 1.331 122.374 121.223 -0.300 0.000 2.765 17 L HA 0.430 4.772 4.340 0.003 0.000 0.254 17 L C -1.808 174.886 176.870 -0.294 0.000 0.939 17 L CA -1.126 53.502 54.840 -0.354 0.000 0.949 17 L CB 1.803 43.451 42.059 -0.685 0.000 1.521 17 L HN 0.172 nan 8.230 nan 0.000 0.434 18 K N 2.829 123.139 120.400 -0.151 0.000 2.652 18 K HA 0.654 4.976 4.320 0.003 0.000 0.249 18 K C -0.971 175.628 176.600 -0.002 0.000 0.986 18 K CA 0.013 56.278 56.287 -0.037 0.000 0.867 18 K CB 1.426 33.967 32.500 0.067 0.000 1.201 18 K HN 0.862 nan 8.250 nan 0.000 0.450 19 T N -0.720 113.837 114.554 0.005 0.000 2.888 19 T HA 0.161 4.513 4.350 0.003 0.000 0.283 19 T C 1.213 175.943 174.700 0.050 0.000 1.013 19 T CA -0.597 61.512 62.100 0.014 0.000 0.938 19 T CB 1.187 70.052 68.868 -0.006 0.000 1.298 19 T HN 0.673 nan 8.240 nan 0.000 0.580 20 E N -0.400 119.826 120.200 0.044 0.000 2.160 20 E HA -0.126 4.226 4.350 0.003 0.000 0.195 20 E C 1.134 177.772 176.600 0.062 0.000 0.991 20 E CA 1.306 57.735 56.400 0.048 0.000 0.810 20 E CB -0.132 29.592 29.700 0.040 0.000 0.742 20 E HN 0.661 nan 8.360 nan 0.000 0.466 21 L N -0.731 120.535 121.223 0.072 0.000 3.360 21 L HA 0.229 4.571 4.340 0.003 0.000 0.303 21 L C -0.058 176.890 176.870 0.130 0.000 1.218 21 L CA -0.363 54.534 54.840 0.094 0.000 1.059 21 L CB 1.308 43.413 42.059 0.078 0.000 1.468 21 L HN -0.107 nan 8.230 nan 0.000 0.614 22 S N 0.361 116.130 115.700 0.115 0.000 2.667 22 S HA 0.843 5.314 4.470 0.003 0.000 0.292 22 S C -0.970 173.719 174.600 0.150 0.000 1.126 22 S CA -0.600 57.667 58.200 0.113 0.000 0.881 22 S CB 2.506 65.697 63.200 -0.015 0.000 1.132 22 S HN 0.138 nan 8.310 nan 0.000 0.492 23 F N -1.350 118.489 119.950 -0.185 0.000 2.654 23 F HA 0.928 5.457 4.527 0.003 0.000 0.308 23 F C -1.010 174.497 175.800 -0.488 0.000 1.108 23 F CA -1.268 56.522 58.000 -0.350 0.000 0.957 23 F CB 0.697 39.469 39.000 -0.380 0.000 1.309 23 F HN 0.839 nan 8.300 nan 0.000 0.446 24 A N 2.894 125.310 122.820 -0.673 0.000 2.380 24 A HA 0.966 5.288 4.320 0.003 0.000 0.315 24 A C -1.402 175.567 177.584 -1.024 0.000 1.101 24 A CA -0.692 50.742 52.037 -1.003 0.000 0.771 24 A CB 1.706 19.951 19.000 -1.257 0.000 1.287 24 A HN 1.628 nan 8.150 nan 0.000 0.436 25 L N -0.910 119.810 121.223 -0.839 0.000 2.469 25 L HA 0.867 5.208 4.340 0.003 0.000 0.256 25 L C -1.040 175.747 176.870 -0.137 0.000 1.006 25 L CA -1.027 53.547 54.840 -0.444 0.000 0.832 25 L CB 1.524 43.381 42.059 -0.337 0.000 1.421 25 L HN 0.382 nan 8.230 nan 0.000 0.410 26 V N 1.453 121.402 119.914 0.059 0.000 2.649 26 V HA 0.223 4.345 4.120 0.003 0.000 0.292 26 V C 0.396 176.462 176.094 -0.046 0.000 1.055 26 V CA -0.195 62.149 62.300 0.074 0.000 1.023 26 V CB 1.136 33.013 31.823 0.090 0.000 0.992 26 V HN 0.880 nan 8.190 nan 0.000 0.480 27 N N 2.520 121.192 118.700 -0.048 0.000 2.525 27 N HA 0.193 4.935 4.740 0.003 0.000 0.271 27 N C 0.655 176.133 175.510 -0.054 0.000 1.194 27 N CA -0.591 52.427 53.050 -0.053 0.000 0.964 27 N CB 0.514 39.038 38.487 0.062 0.000 1.126 27 N HN 0.725 nan 8.380 nan 0.000 0.452 28 R N 1.839 122.300 120.500 -0.065 0.000 2.893 28 R HA 0.230 4.572 4.340 0.003 0.000 0.317 28 R C -0.478 175.784 176.300 -0.063 0.000 1.239 28 R CA -0.269 55.796 56.100 -0.058 0.000 1.128 28 R CB 0.044 30.309 30.300 -0.059 0.000 1.377 28 R HN 0.429 nan 8.270 nan 0.000 0.583 29 K N 1.034 121.383 120.400 -0.084 0.000 2.490 29 K HA 0.098 4.420 4.320 0.003 0.000 0.202 29 K C -2.804 173.671 176.600 -0.207 0.000 1.696 29 K CA -0.729 55.490 56.287 -0.113 0.000 0.685 29 K CB 0.506 32.952 32.500 -0.090 0.000 1.365 29 K HN 0.154 nan 8.250 nan 0.000 0.383 30 P HA 0.014 nan 4.420 nan 0.000 0.271 30 P C 0.674 177.737 177.300 -0.395 0.000 1.218 30 P CA -0.385 62.506 63.100 -0.348 0.000 0.780 30 P CB 1.743 33.337 31.700 -0.176 0.000 0.901 31 V N 2.387 121.938 119.914 -0.605 0.000 2.446 31 V HA -0.044 4.078 4.120 0.003 0.000 0.244 31 V C 1.088 177.059 176.094 -0.205 0.000 1.039 31 V CA 1.425 63.507 62.300 -0.365 0.000 1.045 31 V CB 0.138 31.734 31.823 -0.379 0.000 0.681 31 V HN 0.553 nan 8.190 nan 0.000 0.459 32 V N -2.507 117.299 119.914 -0.180 0.000 2.841 32 V HA 0.606 4.727 4.120 0.003 0.000 0.310 32 V C -2.890 173.104 176.094 -0.167 0.000 1.090 32 V CA -2.617 59.610 62.300 -0.122 0.000 0.930 32 V CB 1.662 33.435 31.823 -0.083 0.000 1.014 32 V HN 0.089 nan 8.190 nan 0.000 0.425 33 P HA 0.175 nan 4.420 nan 0.000 0.261 33 P C 0.890 177.750 177.300 -0.733 0.000 1.173 33 P CA 1.841 64.757 63.100 -0.307 0.000 0.760 33 P CB 0.746 32.400 31.700 -0.077 0.000 0.783 34 G N 1.464 109.560 108.800 -1.172 0.000 2.132 34 G HA2 -0.222 3.740 3.960 0.003 0.000 0.234 34 G HA3 -0.222 3.740 3.960 0.003 0.000 0.234 34 G C 0.293 174.837 174.900 -0.593 0.000 0.989 34 G CA -0.118 44.052 45.100 -1.551 0.000 0.676 34 G HN 0.911 nan 8.290 nan 0.000 0.522 35 H N 0.838 119.627 119.070 -0.469 0.000 3.160 35 H HA 0.448 5.006 4.556 0.003 0.000 0.257 35 H C 0.547 175.718 175.328 -0.261 0.000 1.140 35 H CA 0.814 56.670 56.048 -0.321 0.000 1.492 35 H CB 0.290 29.880 29.762 -0.287 0.000 1.529 35 H HN 0.638 nan 8.280 nan 0.000 0.490 36 V N 3.707 123.406 119.914 -0.359 0.000 3.096 36 V HA 0.668 4.790 4.120 0.003 0.000 0.319 36 V C -0.750 175.145 176.094 -0.331 0.000 1.103 36 V CA -1.099 61.080 62.300 -0.202 0.000 1.016 36 V CB 2.076 33.954 31.823 0.093 0.000 1.090 36 V HN 0.524 nan 8.190 nan 0.000 0.449 37 L N 0.889 121.931 121.223 -0.302 0.000 2.436 37 L HA 0.912 5.254 4.340 0.003 0.000 0.268 37 L C -0.633 175.960 176.870 -0.462 0.000 0.974 37 L CA -0.763 53.874 54.840 -0.339 0.000 0.826 37 L CB 1.593 43.463 42.059 -0.316 0.000 1.291 37 L HN 0.491 nan 8.230 nan 0.000 0.406 38 V N 0.932 120.613 119.914 -0.390 0.000 2.472 38 V HA 0.829 4.950 4.120 0.003 0.000 0.290 38 V C 0.117 175.925 176.094 -0.476 0.000 1.037 38 V CA -0.301 61.705 62.300 -0.489 0.000 0.908 38 V CB 1.366 32.968 31.823 -0.368 0.000 0.985 38 V HN 1.135 nan 8.190 nan 0.000 0.454 39 C N 3.143 122.061 119.300 -0.636 0.000 3.170 39 C HA 0.734 5.195 4.460 0.003 0.000 0.319 39 C C -2.954 171.894 174.990 -0.235 0.000 1.260 39 C CA -1.872 56.905 59.018 -0.402 0.000 1.374 39 C CB 2.085 29.570 27.740 -0.425 0.000 1.739 39 C HN 0.652 nan 8.230 nan 0.000 0.479 40 P HA 0.195 nan 4.420 nan 0.000 0.275 40 P C 0.647 178.243 177.300 0.494 0.000 1.228 40 P CA 0.006 63.252 63.100 0.243 0.000 0.786 40 P CB 0.978 32.804 31.700 0.211 0.000 0.927 41 L N 0.614 122.096 121.223 0.430 0.000 2.046 41 L HA -0.080 4.262 4.340 0.003 0.000 0.208 41 L C 1.858 178.931 176.870 0.339 0.000 1.077 41 L CA 1.285 56.388 54.840 0.438 0.000 0.747 41 L CB -0.423 41.789 42.059 0.254 0.000 0.896 41 L HN 0.440 nan 8.230 nan 0.000 0.432 42 R N 1.737 122.366 120.500 0.214 0.000 2.401 42 R HA 0.064 4.406 4.340 0.003 0.000 0.299 42 R C -1.987 174.313 176.300 0.000 0.000 1.064 42 R CA -1.374 54.787 56.100 0.102 0.000 1.000 42 R CB 0.608 30.941 30.300 0.056 0.000 0.973 42 R HN -0.113 nan 8.270 nan 0.000 0.438 43 P HA -0.012 nan 4.420 nan 0.000 0.232 43 P C -0.135 176.962 177.300 -0.338 0.000 1.738 43 P CA -0.046 62.850 63.100 -0.340 0.000 0.948 43 P CB -0.271 31.391 31.700 -0.062 0.000 1.943 44 V N -1.713 118.005 119.914 -0.327 0.000 3.133 44 V HA 0.219 4.341 4.120 0.003 0.000 0.305 44 V C 1.323 177.290 176.094 -0.213 0.000 1.084 44 V CA -0.101 62.082 62.300 -0.195 0.000 1.089 44 V CB 1.338 33.093 31.823 -0.113 0.000 1.073 44 V HN 0.156 nan 8.190 nan 0.000 0.477 45 E N 0.559 120.671 120.200 -0.146 0.000 2.447 45 E HA 0.188 4.540 4.350 0.003 0.000 0.204 45 E C -0.025 176.498 176.600 -0.127 0.000 0.977 45 E CA -0.294 56.034 56.400 -0.120 0.000 0.950 45 E CB 0.533 30.177 29.700 -0.094 0.000 0.975 45 E HN 0.678 nan 8.360 nan 0.000 0.496 46 R N 0.150 120.539 120.500 -0.186 0.000 2.621 46 R HA 0.132 4.474 4.340 0.003 0.000 0.284 46 R C 0.312 176.490 176.300 -0.203 0.000 0.998 46 R CA -0.591 55.351 56.100 -0.264 0.000 0.895 46 R CB 0.519 30.487 30.300 -0.553 0.000 1.195 46 R HN 0.018 nan 8.270 nan 0.000 0.450 47 F N 4.016 123.839 119.950 -0.211 0.000 2.141 47 F HA -0.270 4.259 4.527 0.002 0.000 0.300 47 F C 2.250 178.013 175.800 -0.062 0.000 1.079 47 F CA 2.338 60.291 58.000 -0.079 0.000 1.264 47 F CB -0.124 38.876 39.000 -0.001 0.000 1.011 47 F HN 0.663 nan 8.300 nan 0.000 0.487 48 H N -2.310 116.765 119.070 0.009 0.000 2.524 48 H HA -0.024 4.534 4.556 0.002 0.000 0.282 48 H C 1.013 176.300 175.328 -0.070 0.000 1.016 48 H CA 1.029 57.010 56.048 -0.112 0.000 1.270 48 H CB -0.583 29.135 29.762 -0.074 0.000 1.394 48 H HN 0.207 nan 8.280 nan 0.000 0.568 49 D N 1.256 121.580 120.400 -0.127 0.000 2.347 49 D HA 0.089 4.731 4.640 0.003 0.000 0.215 49 D C 0.737 177.032 176.300 -0.008 0.000 0.976 49 D CA 0.116 54.106 54.000 -0.016 0.000 0.884 49 D CB 0.333 41.086 40.800 -0.079 0.000 0.915 49 D HN 0.360 nan 8.370 nan 0.000 0.526 50 L N 1.551 122.767 121.223 -0.012 0.000 2.397 50 L HA 0.185 4.527 4.340 0.003 0.000 0.271 50 L C 1.132 178.000 176.870 -0.004 0.000 1.148 50 L CA -0.312 54.539 54.840 0.019 0.000 0.825 50 L CB 0.885 42.997 42.059 0.089 0.000 1.117 50 L HN -0.245 nan 8.230 nan 0.000 0.456 51 R N 3.178 123.687 120.500 0.015 0.000 2.707 51 R HA 0.116 4.458 4.340 0.003 0.000 0.270 51 R C -1.623 174.679 176.300 0.003 0.000 1.083 51 R CA -1.477 54.626 56.100 0.005 0.000 1.182 51 R CB -0.080 30.230 30.300 0.016 0.000 1.084 51 R HN 0.364 nan 8.270 nan 0.000 0.528 52 P HA -0.195 nan 4.420 nan 0.000 0.216 52 P C 0.572 177.887 177.300 0.026 0.000 1.150 52 P CA 1.422 64.519 63.100 -0.006 0.000 0.837 52 P CB 0.079 31.773 31.700 -0.011 0.000 0.786 53 D N -0.018 120.401 120.400 0.031 0.000 2.117 53 D HA -0.180 4.462 4.640 0.003 0.000 0.198 53 D C 1.565 177.906 176.300 0.067 0.000 0.982 53 D CA 1.298 55.325 54.000 0.045 0.000 0.828 53 D CB -1.080 39.742 40.800 0.037 0.000 0.967 53 D HN 0.234 nan 8.370 nan 0.000 0.464 54 E N 0.471 120.713 120.200 0.071 0.000 2.110 54 E HA -0.107 4.244 4.350 0.003 0.000 0.193 54 E C 2.440 179.125 176.600 0.143 0.000 0.988 54 E CA 0.974 57.431 56.400 0.096 0.000 0.804 54 E CB 0.032 29.788 29.700 0.093 0.000 0.745 54 E HN 0.184 nan 8.360 nan 0.000 0.458 55 V N 1.555 121.565 119.914 0.160 0.000 2.295 55 V HA -0.267 3.855 4.120 0.003 0.000 0.246 55 V C 2.409 178.674 176.094 0.285 0.000 1.049 55 V CA 1.893 64.362 62.300 0.282 0.000 1.024 55 V CB -0.793 31.133 31.823 0.171 0.000 0.648 55 V HN 0.307 nan 8.190 nan 0.000 0.447 56 A N -0.251 122.668 122.820 0.166 0.000 1.972 56 A HA -0.300 4.022 4.320 0.003 0.000 0.219 56 A C 2.006 179.669 177.584 0.131 0.000 1.169 56 A CA 2.274 54.395 52.037 0.140 0.000 0.635 56 A CB -0.648 18.401 19.000 0.082 0.000 0.810 56 A HN 0.609 nan 8.150 nan 0.000 0.446 57 D N -1.130 119.333 120.400 0.106 0.000 2.162 57 D HA -0.077 4.565 4.640 0.003 0.000 0.203 57 D C 1.806 178.130 176.300 0.039 0.000 0.967 57 D CA 0.896 54.937 54.000 0.068 0.000 0.840 57 D CB -0.057 40.777 40.800 0.058 0.000 0.972 57 D HN 0.257 nan 8.370 nan 0.000 0.482 58 L N -0.363 120.889 121.223 0.048 0.000 1.989 58 L HA -0.090 4.252 4.340 0.003 0.000 0.211 58 L C 1.566 178.294 176.870 -0.236 0.000 1.071 58 L CA 1.786 56.564 54.840 -0.102 0.000 0.749 58 L CB -0.825 41.178 42.059 -0.092 0.000 0.890 58 L HN 0.072 nan 8.230 nan 0.000 0.431 59 F N -0.760 119.199 119.950 0.015 0.000 2.661 59 F HA -0.024 4.505 4.527 0.002 0.000 0.298 59 F C 2.510 178.298 175.800 -0.021 0.000 1.137 59 F CA 0.757 58.745 58.000 -0.020 0.000 1.454 59 F CB -0.328 38.655 39.000 -0.029 0.000 1.103 59 F HN 0.231 nan 8.300 nan 0.000 0.577 60 Q N -0.303 119.564 119.800 0.112 0.000 2.020 60 Q HA -0.125 4.217 4.340 0.003 0.000 0.198 60 Q C 2.186 178.212 176.000 0.044 0.000 0.974 60 Q CA 1.994 57.843 55.803 0.077 0.000 0.829 60 Q CB -0.301 28.477 28.738 0.067 0.000 0.894 60 Q HN 0.230 nan 8.270 nan 0.000 0.433 61 T N 0.167 114.719 114.554 -0.003 0.000 2.803 61 T HA -0.151 4.200 4.350 0.003 0.000 0.269 61 T C 1.742 176.421 174.700 -0.035 0.000 1.052 61 T CA 1.692 63.767 62.100 -0.043 0.000 1.136 61 T CB -0.347 68.455 68.868 -0.109 0.000 0.864 61 T HN 0.311 nan 8.240 nan 0.000 0.467 62 T N 1.466 115.984 114.554 -0.060 0.000 2.951 62 T HA -0.051 4.300 4.350 0.003 0.000 0.268 62 T C 1.988 176.785 174.700 0.161 0.000 1.073 62 T CA 0.817 62.918 62.100 0.002 0.000 1.134 62 T CB -0.124 68.653 68.868 -0.151 0.000 0.884 62 T HN 0.451 nan 8.240 nan 0.000 0.479 63 Q N 0.844 120.708 119.800 0.107 0.000 2.016 63 Q HA -0.107 4.235 4.340 0.003 0.000 0.200 63 Q C 2.444 178.553 176.000 0.182 0.000 0.978 63 Q CA 1.224 57.106 55.803 0.133 0.000 0.833 63 Q CB 0.059 28.846 28.738 0.082 0.000 0.895 63 Q HN 0.475 nan 8.270 nan 0.000 0.427 64 R N -0.379 120.224 120.500 0.172 0.000 2.088 64 R HA -0.139 4.202 4.340 0.003 0.000 0.232 64 R C 2.383 178.874 176.300 0.318 0.000 1.136 64 R CA 1.738 57.985 56.100 0.246 0.000 0.926 64 R CB -0.906 29.565 30.300 0.285 0.000 0.837 64 R HN 0.121 nan 8.270 nan 0.000 0.429 65 V N 1.044 121.144 119.914 0.309 0.000 2.370 65 V HA -0.269 3.853 4.120 0.003 0.000 0.252 65 V C 2.397 178.631 176.094 0.233 0.000 1.068 65 V CA 2.183 64.699 62.300 0.360 0.000 1.061 65 V CB -1.150 30.797 31.823 0.206 0.000 0.656 65 V HN 0.676 nan 8.190 nan 0.000 0.455 66 G N -1.098 107.831 108.800 0.215 0.000 2.404 66 G HA2 -0.231 3.731 3.960 0.003 0.000 0.215 66 G HA3 -0.231 3.731 3.960 0.003 0.000 0.215 66 G C 1.681 176.638 174.900 0.094 0.000 1.174 66 G CA 1.378 46.570 45.100 0.153 0.000 0.780 66 G HN 0.445 nan 8.290 nan 0.000 0.537 67 T N 0.793 115.422 114.554 0.124 0.000 2.652 67 T HA -0.151 4.201 4.350 0.003 0.000 0.267 67 T C 2.548 177.224 174.700 -0.039 0.000 1.039 67 T CA 1.443 63.577 62.100 0.057 0.000 1.153 67 T CB -0.390 68.520 68.868 0.069 0.000 0.863 67 T HN 0.024 nan 8.240 nan 0.000 0.428 68 V N 1.969 121.834 119.914 -0.083 0.000 2.252 68 V HA -0.186 3.935 4.120 0.003 0.000 0.249 68 V C 2.771 178.657 176.094 -0.347 0.000 1.056 68 V CA 2.143 64.242 62.300 -0.336 0.000 1.022 68 V CB -0.885 30.699 31.823 -0.398 0.000 0.641 68 V HN 0.584 nan 8.190 nan 0.000 0.445 69 V N -1.881 117.950 119.914 -0.139 0.000 2.970 69 V HA -0.132 3.990 4.120 0.003 0.000 0.260 69 V C 2.079 178.221 176.094 0.080 0.000 1.100 69 V CA 2.085 64.397 62.300 0.020 0.000 1.122 69 V CB -0.599 31.227 31.823 0.004 0.000 0.721 69 V HN 0.668 nan 8.190 nan 0.000 0.483 70 E N 0.738 120.922 120.200 -0.027 0.000 2.112 70 E HA -0.172 4.180 4.350 0.003 0.000 0.190 70 E C 2.227 178.793 176.600 -0.055 0.000 0.979 70 E CA 1.017 57.407 56.400 -0.016 0.000 0.814 70 E CB -0.004 29.689 29.700 -0.013 0.000 0.762 70 E HN 0.700 nan 8.360 nan 0.000 0.460 71 K N -0.203 120.122 120.400 -0.125 0.000 1.967 71 K HA -0.232 4.090 4.320 0.003 0.000 0.212 71 K C 2.227 178.628 176.600 -0.331 0.000 1.044 71 K CA 1.807 57.994 56.287 -0.168 0.000 0.942 71 K CB -0.383 32.014 32.500 -0.171 0.000 0.726 71 K HN 0.169 nan 8.250 nan 0.000 0.440 72 H N -1.290 117.461 119.070 -0.533 0.000 2.426 72 H HA -0.133 4.425 4.556 0.003 0.000 0.298 72 H C 0.656 175.398 175.328 -0.977 0.000 1.107 72 H CA 2.069 57.685 56.048 -0.720 0.000 1.298 72 H CB 0.105 29.354 29.762 -0.856 0.000 1.377 72 H HN 0.173 nan 8.280 nan 0.000 0.519 73 F N -0.745 119.057 119.950 -0.246 0.000 2.684 73 F HA 0.192 4.721 4.527 0.004 0.000 0.298 73 F C 0.058 175.763 175.800 -0.157 0.000 1.120 73 F CA -0.177 57.723 58.000 -0.167 0.000 1.332 73 F CB -0.190 38.779 39.000 -0.052 0.000 0.986 73 F HN 0.146 nan 8.300 nan 0.000 0.524 74 H N -0.642 118.463 119.070 0.058 0.000 2.594 74 H HA -0.170 4.388 4.556 0.003 0.000 0.316 74 H C 1.137 176.493 175.328 0.046 0.000 1.107 74 H CA 0.258 56.322 56.048 0.027 0.000 1.133 74 H CB -1.307 28.453 29.762 -0.002 0.000 1.459 74 H HN 0.445 nan 8.280 nan 0.000 0.411 75 G N -0.148 108.706 108.800 0.090 0.000 2.420 75 G HA2 0.327 4.289 3.960 0.003 0.000 0.284 75 G HA3 0.327 4.289 3.960 0.003 0.000 0.284 75 G C 1.120 176.051 174.900 0.052 0.000 1.177 75 G CA -0.121 45.018 45.100 0.066 0.000 0.841 75 G HN 0.348 nan 8.290 nan 0.000 0.527 76 T N -1.426 113.155 114.554 0.045 0.000 3.014 76 T HA 0.228 4.580 4.350 0.003 0.000 0.263 76 T C 1.060 175.780 174.700 0.033 0.000 1.078 76 T CA 0.832 62.956 62.100 0.040 0.000 1.135 76 T CB 0.065 68.954 68.868 0.035 0.000 0.895 76 T HN 0.385 nan 8.240 nan 0.000 0.480 77 S N -0.602 115.113 115.700 0.025 0.000 2.752 77 S HA 0.761 5.233 4.470 0.003 0.000 0.284 77 S C -1.460 173.137 174.600 -0.005 0.000 1.189 77 S CA -1.008 57.208 58.200 0.026 0.000 0.835 77 S CB 1.514 64.735 63.200 0.035 0.000 1.192 77 S HN 0.264 nan 8.310 nan 0.000 0.506 78 L N 0.680 121.900 121.223 -0.005 0.000 2.327 78 L HA 0.765 5.106 4.340 0.003 0.000 0.258 78 L C -0.847 175.954 176.870 -0.116 0.000 1.024 78 L CA -0.476 54.286 54.840 -0.130 0.000 0.825 78 L CB 2.559 44.468 42.059 -0.251 0.000 1.386 78 L HN 0.574 nan 8.230 nan 0.000 0.417 79 T N 0.961 115.352 114.554 -0.272 0.000 2.937 79 T HA 0.583 4.935 4.350 0.003 0.000 0.297 79 T C -1.084 173.475 174.700 -0.235 0.000 0.991 79 T CA -0.342 61.689 62.100 -0.116 0.000 0.990 79 T CB 0.562 69.406 68.868 -0.040 0.000 0.991 79 T HN 0.088 nan 8.240 nan 0.000 0.440 80 F N 1.730 121.706 119.950 0.043 0.000 2.458 80 F HA 0.759 5.287 4.527 0.002 0.000 0.330 80 F C 0.783 176.618 175.800 0.058 0.000 1.082 80 F CA -0.728 57.303 58.000 0.053 0.000 0.995 80 F CB 2.001 41.047 39.000 0.077 0.000 1.170 80 F HN 0.447 nan 8.300 nan 0.000 0.478 81 S N 4.024 119.862 115.700 0.229 0.000 2.584 81 S HA 0.543 5.015 4.470 0.003 0.000 0.280 81 S C -1.468 173.139 174.600 0.011 0.000 1.162 81 S CA -0.689 57.586 58.200 0.125 0.000 0.951 81 S CB 0.878 64.160 63.200 0.137 0.000 1.108 81 S HN 0.751 nan 8.310 nan 0.000 0.464 82 M N 4.596 124.171 119.600 -0.041 0.000 2.243 82 M HA 0.495 4.977 4.480 0.003 0.000 0.324 82 M C -1.154 175.052 176.300 -0.157 0.000 1.031 82 M CA -0.279 54.928 55.300 -0.156 0.000 0.949 82 M CB 1.594 34.092 32.600 -0.170 0.000 1.615 82 M HN 0.693 nan 8.290 nan 0.000 0.430 83 Q N 3.247 122.909 119.800 -0.229 0.000 2.465 83 Q HA 0.212 4.554 4.340 0.003 0.000 0.237 83 Q C -1.326 174.572 176.000 -0.171 0.000 1.051 83 Q CA -0.452 55.259 55.803 -0.154 0.000 0.874 83 Q CB 0.734 29.395 28.738 -0.128 0.000 1.207 83 Q HN 0.521 nan 8.270 nan 0.000 0.508 84 D N 2.423 122.764 120.400 -0.098 0.000 2.468 84 D HA 0.366 5.008 4.640 0.003 0.000 0.218 84 D C 0.347 176.629 176.300 -0.030 0.000 1.155 84 D CA 0.800 54.763 54.000 -0.062 0.000 0.924 84 D CB 0.240 41.047 40.800 0.011 0.000 1.029 84 D HN 0.724 nan 8.370 nan 0.000 0.515 85 G N 3.340 112.109 108.800 -0.052 0.000 2.730 85 G HA2 -0.185 3.777 3.960 0.003 0.000 0.686 85 G HA3 -0.185 3.777 3.960 0.003 0.000 0.686 85 G C -2.608 172.282 174.900 -0.017 0.000 1.343 85 G CA -1.190 43.895 45.100 -0.026 0.000 0.826 85 G HN 0.373 nan 8.290 nan 0.000 0.582 86 P HA 0.412 nan 4.420 nan 0.000 0.272 86 P C 0.728 178.032 177.300 0.006 0.000 1.248 86 P CA 0.812 63.912 63.100 0.000 0.000 0.799 86 P CB 0.202 31.904 31.700 0.002 0.000 0.997 87 E N -1.752 118.454 120.200 0.009 0.000 3.991 87 E HA -0.320 4.032 4.350 0.003 0.000 0.331 87 E C 1.247 177.855 176.600 0.012 0.000 0.628 87 E CA 1.904 58.311 56.400 0.012 0.000 1.192 87 E CB -2.210 27.498 29.700 0.013 0.000 1.683 87 E HN 0.445 nan 8.360 nan 0.000 0.416 88 A N -0.842 121.983 122.820 0.007 0.000 1.911 88 A HA 0.561 4.882 4.320 0.003 0.000 0.212 88 A C 1.949 179.537 177.584 0.007 0.000 1.189 88 A CA 1.755 53.794 52.037 0.003 0.000 0.639 88 A CB 0.238 19.231 19.000 -0.011 0.000 0.839 88 A HN 0.892 nan 8.150 nan 0.000 0.449 89 G N -1.741 107.064 108.800 0.008 0.000 2.559 89 G HA2 -0.086 3.875 3.960 0.003 0.000 0.202 89 G HA3 -0.086 3.875 3.960 0.003 0.000 0.202 89 G C 0.116 175.034 174.900 0.031 0.000 0.992 89 G CA 0.178 45.293 45.100 0.026 0.000 0.764 89 G HN 0.540 nan 8.290 nan 0.000 0.525 90 Q N 0.356 120.156 119.800 -0.001 0.000 2.349 90 Q HA 0.481 4.823 4.340 0.003 0.000 0.287 90 Q C 0.981 177.002 176.000 0.036 0.000 1.044 90 Q CA 1.243 57.044 55.803 -0.003 0.000 0.918 90 Q CB 0.752 29.451 28.738 -0.065 0.000 1.242 90 Q HN 0.199 nan 8.270 nan 0.000 0.405 91 T N 1.879 116.482 114.554 0.081 0.000 3.238 91 T HA 0.100 4.452 4.350 0.003 0.000 0.242 91 T C -0.519 174.202 174.700 0.036 0.000 0.980 91 T CA 0.179 62.322 62.100 0.071 0.000 1.235 91 T CB 0.477 69.410 68.868 0.108 0.000 1.069 91 T HN 0.484 nan 8.240 nan 0.000 0.407 92 V N 3.606 123.555 119.914 0.058 0.000 2.498 92 V HA 0.413 4.535 4.120 0.003 0.000 0.279 92 V C -0.514 175.537 176.094 -0.072 0.000 1.048 92 V CA -0.446 61.788 62.300 -0.110 0.000 0.967 92 V CB 0.887 32.497 31.823 -0.354 0.000 0.988 92 V HN 0.294 nan 8.190 nan 0.000 0.473 93 K N 6.315 126.647 120.400 -0.113 0.000 2.278 93 K HA 0.289 4.611 4.320 0.003 0.000 0.237 93 K C -0.580 176.002 176.600 -0.030 0.000 1.229 93 K CA 0.207 56.452 56.287 -0.070 0.000 1.155 93 K CB -0.319 32.138 32.500 -0.073 0.000 1.590 93 K HN 0.874 nan 8.250 nan 0.000 0.290 94 H N -0.839 118.182 119.070 -0.082 0.000 3.026 94 H HA 0.159 4.717 4.556 0.003 0.000 0.352 94 H C -0.805 174.563 175.328 0.067 0.000 1.090 94 H CA -0.940 55.123 56.048 0.025 0.000 1.268 94 H CB 1.158 30.958 29.762 0.063 0.000 1.816 94 H HN -0.008 nan 8.280 nan 0.000 0.518 95 V N 6.508 126.560 119.914 0.230 0.000 2.509 95 V HA 0.038 4.160 4.120 0.003 0.000 0.297 95 V C 0.125 176.360 176.094 0.235 0.000 1.014 95 V CA 0.758 63.119 62.300 0.101 0.000 1.127 95 V CB -0.462 31.426 31.823 0.108 0.000 0.925 95 V HN 0.728 nan 8.190 nan 0.000 0.480 96 H N 2.451 121.553 119.070 0.052 0.000 2.947 96 H HA 0.580 5.138 4.556 0.003 0.000 0.354 96 H C -1.311 173.922 175.328 -0.158 0.000 1.085 96 H CA -1.074 54.951 56.048 -0.039 0.000 1.253 96 H CB 1.351 31.175 29.762 0.103 0.000 1.757 96 H HN 0.306 nan 8.280 nan 0.000 0.523 97 V N 3.143 123.011 119.914 -0.077 0.000 2.461 97 V HA 0.131 4.253 4.120 0.003 0.000 0.275 97 V C 0.441 176.553 176.094 0.030 0.000 1.047 97 V CA -0.387 61.860 62.300 -0.088 0.000 0.955 97 V CB 0.276 31.972 31.823 -0.211 0.000 0.988 97 V HN 0.775 nan 8.190 nan 0.000 0.471 98 H N 2.451 121.504 119.070 -0.028 0.000 2.548 98 H HA 0.557 5.115 4.556 0.003 0.000 0.331 98 H C -0.698 174.497 175.328 -0.222 0.000 1.093 98 H CA -0.731 55.218 56.048 -0.166 0.000 1.367 98 H CB 1.787 31.507 29.762 -0.069 0.000 1.455 98 H HN 0.476 nan 8.280 nan 0.000 0.519 99 V N 5.490 125.232 119.914 -0.286 0.000 2.444 99 V HA 0.200 4.322 4.120 0.003 0.000 0.294 99 V C -0.723 175.122 176.094 -0.415 0.000 1.022 99 V CA -0.712 61.350 62.300 -0.397 0.000 0.850 99 V CB 1.489 33.121 31.823 -0.318 0.000 0.992 99 V HN 0.448 nan 8.190 nan 0.000 0.426 100 L N 7.652 128.653 121.223 -0.371 0.000 2.372 100 L HA 0.571 4.913 4.340 0.003 0.000 0.273 100 L C -2.634 174.106 176.870 -0.216 0.000 0.989 100 L CA -1.406 53.295 54.840 -0.231 0.000 0.841 100 L CB 2.163 44.158 42.059 -0.108 0.000 1.225 100 L HN 0.410 nan 8.230 nan 0.000 0.414 101 P HA 0.299 nan 4.420 nan 0.000 0.276 101 P C -0.902 176.358 177.300 -0.067 0.000 1.235 101 P CA -0.422 62.613 63.100 -0.109 0.000 0.772 101 P CB 0.690 32.352 31.700 -0.062 0.000 0.871 102 R N 3.174 123.649 120.500 -0.040 0.000 2.494 102 R HA 0.503 4.844 4.340 0.003 0.000 0.305 102 R C 0.147 176.453 176.300 0.010 0.000 0.959 102 R CA -0.705 55.385 56.100 -0.016 0.000 0.864 102 R CB 1.943 32.233 30.300 -0.016 0.000 1.159 102 R HN 0.448 nan 8.270 nan 0.000 0.446 103 K N 0.548 120.958 120.400 0.017 0.000 2.303 103 K HA 0.693 5.015 4.320 0.003 0.000 0.233 103 K C -0.139 176.473 176.600 0.019 0.000 1.046 103 K CA -0.783 55.521 56.287 0.028 0.000 0.895 103 K CB 1.452 33.974 32.500 0.037 0.000 1.220 103 K HN 0.631 nan 8.250 nan 0.000 0.470 104 A N -0.091 122.741 122.820 0.020 0.000 2.327 104 A HA 0.411 4.733 4.320 0.003 0.000 0.255 104 A C 0.669 178.260 177.584 0.011 0.000 1.099 104 A CA 0.375 52.421 52.037 0.015 0.000 0.801 104 A CB -0.755 18.253 19.000 0.013 0.000 1.062 104 A HN 0.828 nan 8.150 nan 0.000 0.496 105 G N 0.798 109.604 108.800 0.009 0.000 2.410 105 G HA2 -0.256 3.706 3.960 0.003 0.000 0.286 105 G HA3 -0.256 3.706 3.960 0.003 0.000 0.286 105 G C 0.208 175.111 174.900 0.005 0.000 0.884 105 G CA 1.143 46.247 45.100 0.006 0.000 1.130 105 G HN 1.060 nan 8.290 nan 0.000 0.492 106 D N -1.353 119.050 120.400 0.004 0.000 2.379 106 D HA 0.367 5.009 4.640 0.003 0.000 0.208 106 D C 1.327 177.625 176.300 -0.004 0.000 1.065 106 D CA 0.929 54.930 54.000 0.001 0.000 0.848 106 D CB -1.122 39.679 40.800 0.001 0.000 0.949 106 D HN 1.559 nan 8.370 nan 0.000 0.509 130 R N 1.236 121.723 120.500 -0.022 0.000 2.680 130 R HA 0.621 4.963 4.340 0.003 0.000 0.269 130 R C -0.038 176.257 176.300 -0.008 0.000 1.026 130 R CA -0.225 55.866 56.100 -0.015 0.000 0.889 130 R CB 1.963 32.253 30.300 -0.017 0.000 1.241 130 R HN 1.103 nan 8.270 nan 0.000 0.463 131 S N 0.789 116.488 115.700 -0.001 0.000 2.549 131 S HA 0.011 4.482 4.470 0.003 0.000 0.286 131 S C 0.699 175.303 174.600 0.006 0.000 1.314 131 S CA -0.613 57.589 58.200 0.003 0.000 1.062 131 S CB 0.728 63.932 63.200 0.007 0.000 0.865 131 S HN 0.602 nan 8.310 nan 0.000 0.498 132 E N 1.092 121.297 120.200 0.008 0.000 2.526 132 E HA -0.096 4.256 4.350 0.003 0.000 0.198 132 E C 1.013 177.623 176.600 0.018 0.000 1.091 132 E CA 0.461 56.868 56.400 0.012 0.000 0.880 132 E CB -0.096 29.612 29.700 0.013 0.000 0.873 132 E HN 0.955 nan 8.360 nan 0.000 0.527 133 E N 0.842 121.052 120.200 0.017 0.000 2.421 133 E HA -0.036 4.315 4.350 0.003 0.000 0.209 133 E C 1.824 178.437 176.600 0.022 0.000 0.871 133 E CA -0.057 56.355 56.400 0.020 0.000 1.064 133 E CB 0.411 30.121 29.700 0.017 0.000 1.075 133 E HN 0.126 nan 8.360 nan 0.000 0.513 134 E N 0.475 120.687 120.200 0.020 0.000 2.086 134 E HA -0.090 4.262 4.350 0.003 0.000 0.190 134 E C 2.023 178.640 176.600 0.028 0.000 0.975 134 E CA 0.434 56.849 56.400 0.024 0.000 0.813 134 E CB 0.088 29.800 29.700 0.020 0.000 0.768 134 E HN 0.268 nan 8.360 nan 0.000 0.457 135 M N 0.587 120.201 119.600 0.023 0.000 2.065 135 M HA -0.167 4.314 4.480 0.003 0.000 0.259 135 M C 2.373 178.695 176.300 0.037 0.000 1.069 135 M CA 1.827 57.142 55.300 0.025 0.000 1.110 135 M CB -0.182 32.427 32.600 0.015 0.000 1.328 135 M HN 0.191 nan 8.290 nan 0.000 0.405 136 A N -0.133 122.708 122.820 0.036 0.000 2.076 136 A HA -0.051 4.271 4.320 0.003 0.000 0.220 136 A C 2.176 179.786 177.584 0.043 0.000 1.160 136 A CA 1.799 53.862 52.037 0.043 0.000 0.653 136 A CB -0.788 18.235 19.000 0.039 0.000 0.801 136 A HN 0.563 nan 8.150 nan 0.000 0.455 137 A N -0.439 122.404 122.820 0.038 0.000 1.843 137 A HA -0.085 4.237 4.320 0.003 0.000 0.213 137 A C 1.963 179.569 177.584 0.037 0.000 1.202 137 A CA 1.380 53.440 52.037 0.037 0.000 0.607 137 A CB -0.614 18.408 19.000 0.037 0.000 0.847 137 A HN 0.554 nan 8.150 nan 0.000 0.445 138 E N -0.086 120.139 120.200 0.042 0.000 2.219 138 E HA -0.197 4.155 4.350 0.003 0.000 0.198 138 E C 1.956 178.546 176.600 -0.018 0.000 0.998 138 E CA 1.005 57.425 56.400 0.034 0.000 0.818 138 E CB -0.179 29.560 29.700 0.066 0.000 0.741 138 E HN 0.563 nan 8.360 nan 0.000 0.477 139 A N 1.111 123.948 122.820 0.028 0.000 1.835 139 A HA 0.052 4.374 4.320 0.003 0.000 0.213 139 A C 2.435 180.054 177.584 0.057 0.000 1.210 139 A CA 1.382 53.459 52.037 0.066 0.000 0.605 139 A CB -0.931 18.147 19.000 0.130 0.000 0.860 139 A HN 0.363 nan 8.150 nan 0.000 0.447 140 A N -0.011 122.846 122.820 0.061 0.000 1.948 140 A HA 0.034 4.356 4.320 0.003 0.000 0.220 140 A C 2.460 180.068 177.584 0.040 0.000 1.177 140 A CA 2.457 54.530 52.037 0.061 0.000 0.636 140 A CB -1.066 17.963 19.000 0.048 0.000 0.815 140 A HN 1.136 nan 8.150 nan 0.000 0.449 141 A N -0.359 122.470 122.820 0.015 0.000 1.883 141 A HA -0.075 4.247 4.320 0.003 0.000 0.217 141 A C 2.188 179.772 177.584 -0.001 0.000 1.186 141 A CA 1.593 53.637 52.037 0.012 0.000 0.624 141 A CB -0.577 18.432 19.000 0.014 0.000 0.822 141 A HN 0.492 nan 8.150 nan 0.000 0.444 142 L N -1.611 119.540 121.223 -0.121 0.000 2.109 142 L HA -0.100 4.242 4.340 0.003 0.000 0.207 142 L C 2.747 179.681 176.870 0.107 0.000 1.086 142 L CA 1.227 55.965 54.840 -0.170 0.000 0.760 142 L CB -0.449 41.238 42.059 -0.620 0.000 0.910 142 L HN 0.379 nan 8.230 nan 0.000 0.437 143 R N -0.203 120.400 120.500 0.173 0.000 2.170 143 R HA -0.170 4.172 4.340 0.003 0.000 0.242 143 R C 2.152 178.588 176.300 0.227 0.000 1.145 143 R CA 1.097 57.384 56.100 0.311 0.000 0.984 143 R CB -0.199 30.230 30.300 0.215 0.000 0.869 143 R HN 0.177 nan 8.270 nan 0.000 0.455 144 V N -0.208 119.764 119.914 0.097 0.000 2.490 144 V HA -0.248 3.874 4.120 0.003 0.000 0.250 144 V C 1.378 177.405 176.094 -0.111 0.000 1.061 144 V CA 1.612 63.891 62.300 -0.036 0.000 1.064 144 V CB -0.462 31.266 31.823 -0.157 0.000 0.670 144 V HN 0.357 nan 8.190 nan 0.000 0.461 145 Y N -1.632 118.522 120.300 -0.244 0.000 2.509 145 Y HA -0.012 4.540 4.550 0.003 0.000 0.293 145 Y C 1.918 177.526 175.900 -0.486 0.000 1.133 145 Y CA 0.966 58.820 58.100 -0.409 0.000 1.283 145 Y CB -0.343 37.763 38.460 -0.591 0.000 1.001 145 Y HN 0.259 nan 8.280 nan 0.000 0.555 146 F N -0.635 119.419 119.950 0.173 0.000 2.754 146 F HA 0.085 4.614 4.527 0.003 0.000 0.297 146 F C 1.346 177.196 175.800 0.085 0.000 1.122 146 F CA -0.624 57.451 58.000 0.125 0.000 1.400 146 F CB -0.713 38.367 39.000 0.134 0.000 1.117 146 F HN -0.078 nan 8.300 nan 0.000 0.587 147 Q N 0.000 119.899 119.800 0.165 0.000 2.315 147 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 147 Q CA 0.000 55.867 55.803 0.107 0.000 1.022 147 Q CB 0.000 28.765 28.738 0.045 0.000 1.108 147 Q HN 0.000 nan 8.270 nan 0.000 0.481