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 1y2f_1_A DATA FIRST_RESID 6 DATA SEQUENCE RKEAVIIMNV AAHHGSELNG ELLLNSIQQA GFIFGDMNIY HRHLSPDGSG DATA SEQUENCE PALFSLANMV KPGTFDPEMK DFTTPGVTIF MQVPSYGDEL QNFKLMLQSA DATA SEQUENCE QHIADEVGGV VLDDQRRMMT PQKLREYQDI IREVKDANA 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.294 176.300 -0.010 0.000 0.893 6 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 6 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 7 K N 1.851 122.245 120.400 -0.010 0.000 2.444 7 K HA 0.028 4.348 4.320 -0.001 0.000 0.193 7 K C -0.446 176.145 176.600 -0.014 0.000 1.024 7 K CA 0.757 57.037 56.287 -0.013 0.000 1.077 7 K CB 0.397 32.890 32.500 -0.012 0.000 0.833 7 K HN 0.622 nan 8.250 nan 0.000 0.517 8 E N -1.309 118.885 120.200 -0.010 0.000 2.388 8 E HA 0.609 4.959 4.350 -0.001 0.000 0.281 8 E C -1.671 174.927 176.600 -0.003 0.000 1.046 8 E CA -1.210 55.186 56.400 -0.007 0.000 0.825 8 E CB 1.397 31.094 29.700 -0.004 0.000 1.243 8 E HN -0.027 nan 8.360 nan 0.000 0.438 9 A N 0.917 123.737 122.820 -0.001 0.000 2.610 9 A HA 0.648 4.968 4.320 -0.001 0.000 0.291 9 A C -1.524 176.065 177.584 0.008 0.000 1.086 9 A CA -0.770 51.268 52.037 0.000 0.000 0.677 9 A CB 1.764 20.759 19.000 -0.008 0.000 1.278 9 A HN 0.436 nan 8.150 nan 0.000 0.414 10 V N 2.276 122.196 119.914 0.010 0.000 2.435 10 V HA 0.418 4.537 4.120 -0.001 0.000 0.290 10 V C -0.396 175.683 176.094 -0.024 0.000 1.030 10 V CA -0.609 61.710 62.300 0.031 0.000 0.881 10 V CB 1.365 33.222 31.823 0.055 0.000 0.983 10 V HN 0.652 nan 8.190 nan 0.000 0.445 11 I N 5.802 126.337 120.570 -0.058 0.000 2.365 11 I HA 0.474 4.643 4.170 -0.001 0.000 0.291 11 I C -0.066 175.964 176.117 -0.145 0.000 1.004 11 I CA -0.260 60.890 61.300 -0.250 0.000 1.311 11 I CB 1.194 39.041 38.000 -0.255 0.000 1.401 11 I HN 0.465 nan 8.210 nan 0.000 0.491 12 I N 7.238 127.687 120.570 -0.201 0.000 2.512 12 I HA 0.401 4.571 4.170 -0.001 0.000 0.287 12 I C -0.495 175.666 176.117 0.073 0.000 1.069 12 I CA -0.517 60.788 61.300 0.008 0.000 1.056 12 I CB 1.778 39.822 38.000 0.075 0.000 1.229 12 I HN 0.458 nan 8.210 nan 0.000 0.429 13 M N 4.650 124.302 119.600 0.087 0.000 2.464 13 M HA 0.607 5.087 4.480 -0.001 0.000 0.308 13 M C -1.315 175.039 176.300 0.089 0.000 1.127 13 M CA -0.737 54.635 55.300 0.121 0.000 0.913 13 M CB 2.238 34.902 32.600 0.107 0.000 1.689 13 M HN 0.311 nan 8.290 nan 0.000 0.445 14 N N 1.201 119.950 118.700 0.082 0.000 2.384 14 N HA 0.646 5.386 4.740 -0.001 0.000 0.301 14 N C -1.531 174.001 175.510 0.036 0.000 1.133 14 N CA -0.557 52.531 53.050 0.063 0.000 0.853 14 N CB 3.117 41.642 38.487 0.062 0.000 1.241 14 N HN 0.475 nan 8.380 nan 0.000 0.502 15 V N 1.212 121.142 119.914 0.026 0.000 2.326 15 V HA 0.613 4.733 4.120 -0.001 0.000 0.281 15 V C -0.289 175.807 176.094 0.003 0.000 1.015 15 V CA -0.589 61.713 62.300 0.004 0.000 0.823 15 V CB 0.846 32.667 31.823 -0.003 0.000 1.009 15 V HN 0.806 nan 8.190 nan 0.000 0.436 16 A N 4.099 126.907 122.820 -0.020 0.000 2.374 16 A HA 0.966 5.286 4.320 -0.001 0.000 0.317 16 A C 0.176 177.718 177.584 -0.071 0.000 1.094 16 A CA -0.247 51.778 52.037 -0.021 0.000 0.765 16 A CB 1.575 20.573 19.000 -0.004 0.000 1.268 16 A HN 1.188 nan 8.150 nan 0.000 0.438 17 A N 0.860 123.658 122.820 -0.036 0.000 2.386 17 A HA 0.489 4.809 4.320 -0.001 0.000 0.246 17 A C 0.220 177.773 177.584 -0.052 0.000 1.089 17 A CA -0.002 52.013 52.037 -0.038 0.000 0.790 17 A CB -0.415 18.598 19.000 0.021 0.000 1.042 17 A HN 0.948 nan 8.150 nan 0.000 0.497 18 H N 0.238 119.327 119.070 0.032 0.000 2.822 18 H HA 0.088 4.644 4.556 -0.001 0.000 0.373 18 H C 0.909 176.280 175.328 0.072 0.000 1.223 18 H CA 0.812 56.894 56.048 0.056 0.000 1.436 18 H CB 0.202 29.993 29.762 0.048 0.000 1.439 18 H HN 0.744 nan 8.280 nan 0.000 0.618 19 H N 0.706 119.860 119.070 0.139 0.000 3.064 19 H HA -0.077 4.478 4.556 -0.001 0.000 0.329 19 H C 1.185 176.556 175.328 0.071 0.000 1.020 19 H CA 1.429 57.524 56.048 0.079 0.000 1.402 19 H CB 0.116 29.916 29.762 0.063 0.000 1.379 19 H HN 1.003 nan 8.280 nan 0.000 0.594 20 G N 3.831 112.333 108.800 -0.497 0.000 2.168 20 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.263 20 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.263 20 G C -0.129 174.712 174.900 -0.098 0.000 0.977 20 G CA 0.619 45.541 45.100 -0.297 0.000 0.659 20 G HN 0.714 nan 8.290 nan 0.000 0.533 21 S N -0.710 114.965 115.700 -0.042 0.000 2.709 21 S HA 0.788 5.258 4.470 -0.001 0.000 0.302 21 S C -0.529 174.075 174.600 0.006 0.000 1.127 21 S CA -0.898 57.304 58.200 0.002 0.000 0.905 21 S CB 2.383 65.615 63.200 0.053 0.000 1.151 21 S HN 0.398 nan 8.310 nan 0.000 0.510 22 E N 0.499 120.707 120.200 0.013 0.000 2.367 22 E HA 0.442 4.792 4.350 -0.001 0.000 0.273 22 E C -1.234 175.371 176.600 0.009 0.000 0.903 22 E CA -0.689 55.721 56.400 0.016 0.000 0.764 22 E CB 1.788 31.499 29.700 0.018 0.000 1.252 22 E HN 0.377 nan 8.360 nan 0.000 0.446 23 L N 1.738 122.967 121.223 0.009 0.000 2.371 23 L HA 0.248 4.588 4.340 -0.001 0.000 0.272 23 L C 0.723 177.545 176.870 -0.080 0.000 1.124 23 L CA -0.636 54.192 54.840 -0.020 0.000 0.816 23 L CB 0.229 42.284 42.059 -0.006 0.000 1.129 23 L HN 0.427 nan 8.230 nan 0.000 0.448 24 N N 1.619 120.252 118.700 -0.111 0.000 2.452 24 N HA 0.009 4.749 4.740 -0.001 0.000 0.266 24 N C 0.945 176.256 175.510 -0.331 0.000 1.175 24 N CA 0.373 53.311 53.050 -0.187 0.000 0.945 24 N CB 1.837 40.243 38.487 -0.134 0.000 1.063 24 N HN 0.804 nan 8.380 nan 0.000 0.472 25 G N 3.428 111.838 108.800 -0.650 0.000 2.440 25 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.218 25 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.218 25 G C 1.116 175.629 174.900 -0.646 0.000 1.154 25 G CA 0.699 45.023 45.100 -1.294 0.000 0.767 25 G HN 0.811 nan 8.290 nan 0.000 0.552 26 E N -0.426 119.536 120.200 -0.396 0.000 2.077 26 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 26 E C 2.416 178.927 176.600 -0.149 0.000 0.989 26 E CA 0.755 57.040 56.400 -0.191 0.000 0.800 26 E CB -0.185 29.438 29.700 -0.128 0.000 0.746 26 E HN 0.308 nan 8.360 nan 0.000 0.452 27 L N 0.790 121.923 121.223 -0.151 0.000 2.046 27 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 27 L C 2.356 179.156 176.870 -0.117 0.000 1.077 27 L CA 1.259 56.033 54.840 -0.109 0.000 0.747 27 L CB -0.617 41.388 42.059 -0.090 0.000 0.896 27 L HN 0.281 nan 8.230 nan 0.000 0.432 28 L N -0.851 120.283 121.223 -0.148 0.000 2.013 28 L HA -0.243 4.097 4.340 -0.001 0.000 0.212 28 L C 2.289 179.043 176.870 -0.193 0.000 1.073 28 L CA 1.957 56.710 54.840 -0.144 0.000 0.753 28 L CB -0.594 41.395 42.059 -0.115 0.000 0.890 28 L HN 0.262 nan 8.230 nan 0.000 0.432 29 L N -0.537 120.576 121.223 -0.182 0.000 2.141 29 L HA -0.175 4.165 4.340 -0.001 0.000 0.209 29 L C 2.322 179.085 176.870 -0.178 0.000 1.094 29 L CA 0.956 55.658 54.840 -0.230 0.000 0.763 29 L CB -0.854 41.153 42.059 -0.087 0.000 0.908 29 L HN 0.414 nan 8.230 nan 0.000 0.437 30 N N 0.062 118.695 118.700 -0.112 0.000 2.106 30 N HA -0.158 4.581 4.740 -0.001 0.000 0.188 30 N C 2.130 177.603 175.510 -0.062 0.000 1.029 30 N CA 1.818 54.827 53.050 -0.068 0.000 0.848 30 N CB -0.348 38.108 38.487 -0.052 0.000 1.007 30 N HN 0.348 nan 8.380 nan 0.000 0.423 31 S N 0.789 116.444 115.700 -0.075 0.000 2.402 31 S HA 0.014 4.483 4.470 -0.001 0.000 0.229 31 S C 2.132 176.711 174.600 -0.036 0.000 1.021 31 S CA 0.401 58.577 58.200 -0.039 0.000 0.974 31 S CB -0.538 62.639 63.200 -0.037 0.000 0.800 31 S HN 0.227 nan 8.310 nan 0.000 0.484 32 I N 2.769 123.249 120.570 -0.150 0.000 2.179 32 I HA -0.241 3.928 4.170 -0.001 0.000 0.242 32 I C 3.047 179.158 176.117 -0.009 0.000 1.088 32 I CA 1.847 63.015 61.300 -0.219 0.000 1.357 32 I CB -0.482 37.118 38.000 -0.665 0.000 1.051 32 I HN 0.567 nan 8.210 nan 0.000 0.409 33 Q N 0.599 120.373 119.800 -0.044 0.000 2.311 33 Q HA -0.198 4.142 4.340 -0.001 0.000 0.203 33 Q C 1.858 177.911 176.000 0.088 0.000 0.954 33 Q CA 0.953 56.803 55.803 0.077 0.000 0.885 33 Q CB -0.371 28.414 28.738 0.078 0.000 0.963 33 Q HN 0.580 nan 8.270 nan 0.000 0.471 34 Q N 0.871 120.708 119.800 0.062 0.000 2.170 34 Q HA -0.057 4.282 4.340 -0.001 0.000 0.203 34 Q C 1.990 178.053 176.000 0.106 0.000 0.976 34 Q CA 1.565 57.410 55.803 0.069 0.000 0.858 34 Q CB -0.129 28.642 28.738 0.054 0.000 0.907 34 Q HN 0.577 nan 8.270 nan 0.000 0.433 35 A N -0.431 122.481 122.820 0.153 0.000 2.209 35 A HA 0.168 4.488 4.320 -0.001 0.000 0.212 35 A C 1.533 179.175 177.584 0.097 0.000 1.158 35 A CA 1.090 53.238 52.037 0.186 0.000 0.742 35 A CB -0.248 18.944 19.000 0.320 0.000 0.790 35 A HN 0.499 nan 8.150 nan 0.000 0.472 36 G N -2.567 106.288 108.800 0.091 0.000 2.184 36 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.206 36 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.206 36 G C 0.016 174.896 174.900 -0.032 0.000 0.995 36 G CA -0.124 44.968 45.100 -0.014 0.000 0.651 36 G HN 0.289 nan 8.290 nan 0.000 0.511 37 F N 1.257 121.236 119.950 0.048 0.000 2.459 37 F HA 0.607 5.133 4.527 -0.001 0.000 0.346 37 F C 0.901 176.847 175.800 0.242 0.000 1.128 37 F CA -0.344 57.722 58.000 0.111 0.000 1.268 37 F CB 0.690 39.741 39.000 0.085 0.000 1.161 37 F HN -0.118 nan 8.300 nan 0.000 0.583 38 I N 3.567 124.440 120.570 0.506 0.000 2.436 38 I HA 0.164 4.334 4.170 -0.001 0.000 0.289 38 I C -0.340 176.017 176.117 0.399 0.000 1.010 38 I CA -1.010 60.549 61.300 0.432 0.000 1.098 38 I CB 1.340 39.516 38.000 0.294 0.000 1.266 38 I HN 0.429 nan 8.210 nan 0.000 0.434 39 F N 5.380 125.381 119.950 0.085 0.000 2.572 39 F HA 0.477 5.003 4.527 -0.001 0.000 0.370 39 F C 0.785 176.560 175.800 -0.042 0.000 1.103 39 F CA 1.270 59.053 58.000 -0.362 0.000 1.286 39 F CB 0.694 39.439 39.000 -0.425 0.000 1.105 39 F HN 0.632 nan 8.300 nan 0.000 0.583 40 G N 3.826 112.141 108.800 -0.808 0.000 2.947 40 G HA2 0.047 4.006 3.960 -0.001 0.000 0.115 40 G HA3 0.047 4.006 3.960 -0.001 0.000 0.115 40 G C -1.293 173.392 174.900 -0.359 0.000 1.214 40 G CA -0.457 44.391 45.100 -0.420 0.000 1.324 40 G HN 0.599 nan 8.290 nan 0.000 0.645 41 D N 0.659 120.972 120.400 -0.145 0.000 2.583 41 D HA 0.224 4.863 4.640 -0.001 0.000 0.232 41 D C 1.448 177.768 176.300 0.032 0.000 1.128 41 D CA 1.198 55.136 54.000 -0.104 0.000 0.859 41 D CB 0.029 40.683 40.800 -0.243 0.000 1.169 41 D HN 0.548 nan 8.370 nan 0.000 0.481 42 M N 1.800 121.388 119.600 -0.021 0.000 2.872 42 M HA -0.373 4.107 4.480 -0.001 0.000 0.183 42 M C 0.108 176.388 176.300 -0.034 0.000 0.631 42 M CA 0.727 56.031 55.300 0.008 0.000 0.672 42 M CB -1.516 31.132 32.600 0.080 0.000 2.432 42 M HN 0.598 nan 8.290 nan 0.000 0.376 43 N N 0.334 118.931 118.700 -0.173 0.000 2.747 43 N HA -0.155 4.585 4.740 -0.001 0.000 0.249 43 N C -0.393 175.042 175.510 -0.125 0.000 1.107 43 N CA 1.724 54.629 53.050 -0.241 0.000 0.707 43 N CB -1.558 36.988 38.487 0.098 0.000 1.054 43 N HN 0.897 nan 8.380 nan 0.000 0.555 44 I N -4.767 115.670 120.570 -0.221 0.000 3.445 44 I HA 0.623 4.792 4.170 -0.001 0.000 0.303 44 I C -0.244 175.661 176.117 -0.353 0.000 1.129 44 I CA -1.154 60.127 61.300 -0.031 0.000 0.989 44 I CB 1.013 39.028 38.000 0.025 0.000 1.314 44 I HN -0.212 nan 8.210 nan 0.000 0.488 45 Y N 0.387 120.595 120.300 -0.152 0.000 2.376 45 Y HA 0.581 5.131 4.550 0.000 0.000 0.325 45 Y C -0.109 175.545 175.900 -0.410 0.000 1.199 45 Y CA -0.046 57.961 58.100 -0.155 0.000 1.206 45 Y CB 1.069 39.495 38.460 -0.057 0.000 1.229 45 Y HN 0.359 nan 8.280 nan 0.000 0.480 46 H N 1.169 120.451 119.070 0.353 0.000 2.894 46 H HA 0.378 4.934 4.556 -0.001 0.000 0.367 46 H C -1.220 173.979 175.328 -0.216 0.000 1.144 46 H CA -1.105 54.953 56.048 0.016 0.000 1.180 46 H CB 2.319 31.886 29.762 -0.326 0.000 1.758 46 H HN 0.467 nan 8.280 nan 0.000 0.541 47 R N 1.963 122.121 120.500 -0.570 0.000 2.265 47 R HA 0.273 4.612 4.340 -0.001 0.000 0.328 47 R C -0.995 174.897 176.300 -0.681 0.000 0.969 47 R CA -0.256 55.334 56.100 -0.849 0.000 0.832 47 R CB 0.018 29.317 30.300 -1.668 0.000 1.139 47 R HN 0.598 nan 8.270 nan 0.000 0.457 48 H N 2.235 121.101 119.070 -0.341 0.000 2.523 48 H HA 0.229 4.785 4.556 -0.001 0.000 0.317 48 H C 0.801 175.989 175.328 -0.232 0.000 1.511 48 H CA -0.428 55.472 56.048 -0.246 0.000 1.499 48 H CB 0.600 30.262 29.762 -0.167 0.000 1.742 48 H HN 0.444 nan 8.280 nan 0.000 0.750 49 L N -0.675 120.538 121.223 -0.016 0.000 2.291 49 L HA 0.009 4.349 4.340 -0.001 0.000 0.214 49 L C 0.445 177.287 176.870 -0.047 0.000 1.120 49 L CA 0.838 55.649 54.840 -0.048 0.000 0.799 49 L CB 0.155 42.187 42.059 -0.045 0.000 0.925 49 L HN 0.462 nan 8.230 nan 0.000 0.446 50 S N -1.992 113.679 115.700 -0.047 0.000 2.570 50 S HA 0.457 4.927 4.470 -0.001 0.000 0.270 50 S C -2.693 171.872 174.600 -0.060 0.000 1.149 50 S CA -1.127 57.042 58.200 -0.052 0.000 0.837 50 S CB 1.953 65.121 63.200 -0.054 0.000 1.124 50 S HN -0.303 nan 8.310 nan 0.000 0.465 51 P HA 0.377 nan 4.420 nan 0.000 0.219 51 P C -1.246 176.013 177.300 -0.068 0.000 1.832 51 P CA -0.038 63.032 63.100 -0.050 0.000 1.014 51 P CB -0.306 31.382 31.700 -0.020 0.000 1.939 52 D N -0.134 120.193 120.400 -0.123 0.000 2.595 52 D HA 0.485 5.124 4.640 -0.001 0.000 0.268 52 D C 0.873 176.919 176.300 -0.423 0.000 1.181 52 D CA -0.674 53.220 54.000 -0.176 0.000 1.085 52 D CB 0.218 40.904 40.800 -0.191 0.000 1.186 52 D HN -0.059 nan 8.370 nan 0.000 0.621 53 G N -0.769 107.557 108.800 -0.789 0.000 2.857 53 G HA2 0.365 4.324 3.960 -0.001 0.000 0.326 53 G HA3 0.365 4.324 3.960 -0.001 0.000 0.326 53 G C 0.131 174.748 174.900 -0.472 0.000 0.950 53 G CA -0.468 43.761 45.100 -1.453 0.000 1.400 53 G HN 0.289 nan 8.290 nan 0.000 0.473 54 S N 1.372 116.890 115.700 -0.303 0.000 2.468 54 S HA 0.194 4.664 4.470 -0.001 0.000 0.226 54 S C 1.596 176.100 174.600 -0.160 0.000 1.051 54 S CA 0.200 58.290 58.200 -0.184 0.000 0.943 54 S CB 0.316 63.438 63.200 -0.130 0.000 0.810 54 S HN 0.663 nan 8.310 nan 0.000 0.509 55 G N 3.923 112.629 108.800 -0.157 0.000 2.594 55 G HA2 0.441 4.401 3.960 -0.001 0.000 0.243 55 G HA3 0.441 4.401 3.960 -0.001 0.000 0.243 55 G C -2.637 172.228 174.900 -0.057 0.000 1.229 55 G CA -1.040 43.986 45.100 -0.122 0.000 0.843 55 G HN 0.145 nan 8.290 nan 0.000 0.578 56 P HA 0.310 nan 4.420 nan 0.000 0.274 56 P C -0.065 177.179 177.300 -0.093 0.000 1.231 56 P CA -0.182 62.801 63.100 -0.195 0.000 0.790 56 P CB 0.955 32.268 31.700 -0.645 0.000 0.951 57 A N 2.616 125.341 122.820 -0.157 0.000 2.462 57 A HA 0.213 4.532 4.320 -0.001 0.000 0.243 57 A C 1.298 178.786 177.584 -0.161 0.000 1.076 57 A CA -0.144 51.689 52.037 -0.340 0.000 0.773 57 A CB -0.531 18.250 19.000 -0.366 0.000 1.010 57 A HN 0.610 nan 8.150 nan 0.000 0.493 58 L N 0.738 121.802 121.223 -0.266 0.000 2.349 58 L HA 0.296 4.636 4.340 -0.001 0.000 0.200 58 L C 0.034 176.903 176.870 -0.001 0.000 1.064 58 L CA 0.536 55.307 54.840 -0.115 0.000 0.821 58 L CB -0.169 41.768 42.059 -0.203 0.000 1.027 58 L HN 0.845 nan 8.230 nan 0.000 0.476 59 F N -2.916 116.961 119.950 -0.122 0.000 2.631 59 F HA 0.717 5.244 4.527 -0.001 0.000 0.308 59 F C -0.571 175.135 175.800 -0.156 0.000 1.097 59 F CA -1.048 56.866 58.000 -0.144 0.000 0.952 59 F CB 1.008 39.954 39.000 -0.090 0.000 1.307 59 F HN -0.364 nan 8.300 nan 0.000 0.450 60 S N 1.450 117.034 115.700 -0.194 0.000 2.726 60 S HA 0.826 5.296 4.470 -0.001 0.000 0.308 60 S C -1.577 172.901 174.600 -0.202 0.000 1.115 60 S CA -0.894 57.117 58.200 -0.315 0.000 0.965 60 S CB 2.053 64.816 63.200 -0.727 0.000 1.145 60 S HN 0.862 nan 8.310 nan 0.000 0.532 61 L N 1.237 122.394 121.223 -0.110 0.000 2.476 61 L HA 0.802 5.141 4.340 -0.001 0.000 0.269 61 L C -1.072 175.926 176.870 0.214 0.000 0.965 61 L CA -0.303 54.523 54.840 -0.024 0.000 0.845 61 L CB 1.213 42.998 42.059 -0.455 0.000 1.259 61 L HN 0.837 nan 8.230 nan 0.000 0.403 62 A N 4.099 127.101 122.820 0.303 0.000 2.423 62 A HA 0.476 4.796 4.320 -0.001 0.000 0.304 62 A C -1.139 176.545 177.584 0.166 0.000 1.104 62 A CA -0.815 51.376 52.037 0.256 0.000 0.757 62 A CB 1.545 20.678 19.000 0.221 0.000 1.313 62 A HN 0.803 nan 8.150 nan 0.000 0.423 63 N N 1.012 119.631 118.700 -0.135 0.000 2.525 63 N HA 0.201 4.940 4.740 -0.001 0.000 0.271 63 N C 1.044 176.526 175.510 -0.046 0.000 1.194 63 N CA -0.411 52.575 53.050 -0.107 0.000 0.964 63 N CB 0.662 38.854 38.487 -0.493 0.000 1.126 63 N HN 0.654 nan 8.380 nan 0.000 0.452 64 M N 1.498 121.110 119.600 0.021 0.000 2.175 64 M HA -0.040 4.440 4.480 -0.001 0.000 0.264 64 M C 0.378 176.669 176.300 -0.015 0.000 1.063 64 M CA 0.853 56.161 55.300 0.015 0.000 1.119 64 M CB 0.202 32.825 32.600 0.038 0.000 1.377 64 M HN 0.284 nan 8.290 nan 0.000 0.415 65 V N 1.612 121.510 119.914 -0.026 0.000 2.649 65 V HA 0.076 4.196 4.120 -0.001 0.000 0.292 65 V C 0.338 176.385 176.094 -0.079 0.000 1.055 65 V CA -0.647 61.631 62.300 -0.037 0.000 1.023 65 V CB 1.086 32.900 31.823 -0.016 0.000 0.992 65 V HN 0.234 nan 8.190 nan 0.000 0.480 66 K N 5.263 125.625 120.400 -0.063 0.000 2.414 66 K HA 0.161 4.481 4.320 -0.001 0.000 0.272 66 K C -1.463 175.082 176.600 -0.091 0.000 0.993 66 K CA -0.803 55.440 56.287 -0.073 0.000 0.964 66 K CB 0.392 32.863 32.500 -0.048 0.000 0.925 66 K HN 0.548 nan 8.250 nan 0.000 0.487 67 P HA 0.058 nan 4.420 nan 0.000 0.255 67 P C 0.438 177.659 177.300 -0.132 0.000 1.357 67 P CA 0.277 63.319 63.100 -0.096 0.000 0.839 67 P CB 0.292 31.945 31.700 -0.078 0.000 1.356 68 G N 0.524 109.210 108.800 -0.191 0.000 2.184 68 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.264 68 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.264 68 G C 0.420 175.078 174.900 -0.403 0.000 0.975 68 G CA 0.699 45.649 45.100 -0.250 0.000 0.642 68 G HN 0.668 nan 8.290 nan 0.000 0.536 69 T N -1.921 112.410 114.554 -0.372 0.000 2.897 69 T HA 0.790 5.140 4.350 -0.001 0.000 0.278 69 T C 0.014 174.385 174.700 -0.548 0.000 0.981 69 T CA -0.635 61.266 62.100 -0.331 0.000 0.973 69 T CB 1.976 70.787 68.868 -0.095 0.000 1.092 69 T HN 0.388 nan 8.240 nan 0.000 0.543 70 F N -0.638 119.380 119.950 0.113 0.000 2.640 70 F HA 0.572 5.099 4.527 -0.000 0.000 0.324 70 F C -0.306 175.478 175.800 -0.027 0.000 1.077 70 F CA -1.052 56.970 58.000 0.036 0.000 0.965 70 F CB 2.105 41.240 39.000 0.225 0.000 1.351 70 F HN 0.572 nan 8.300 nan 0.000 0.487 71 D N 1.878 122.303 120.400 0.042 0.000 2.358 71 D HA 0.271 4.910 4.640 -0.001 0.000 0.253 71 D C -1.994 174.191 176.300 -0.193 0.000 1.288 71 D CA -2.352 51.548 54.000 -0.167 0.000 0.950 71 D CB 1.616 42.376 40.800 -0.067 0.000 1.197 71 D HN 0.035 nan 8.370 nan 0.000 0.550 72 P HA -0.158 nan 4.420 nan 0.000 0.219 72 P C 0.674 177.918 177.300 -0.094 0.000 1.144 72 P CA 0.934 63.894 63.100 -0.234 0.000 0.806 72 P CB 0.614 32.072 31.700 -0.404 0.000 0.771 73 E N -1.587 118.548 120.200 -0.110 0.000 2.478 73 E HA 0.082 4.431 4.350 -0.001 0.000 0.194 73 E C 0.862 177.468 176.600 0.009 0.000 1.045 73 E CA 0.268 56.644 56.400 -0.040 0.000 0.868 73 E CB -0.033 29.640 29.700 -0.046 0.000 0.885 73 E HN 0.228 nan 8.360 nan 0.000 0.505 74 M N 1.131 120.751 119.600 0.034 0.000 2.016 74 M HA 0.187 4.667 4.480 -0.001 0.000 0.315 74 M C -0.184 176.251 176.300 0.225 0.000 0.930 74 M CA -0.079 55.275 55.300 0.091 0.000 0.899 74 M CB 0.421 33.056 32.600 0.059 0.000 1.401 74 M HN -0.233 nan 8.290 nan 0.000 0.386 75 K N 0.703 121.231 120.400 0.213 0.000 2.374 75 K HA 0.134 4.453 4.320 -0.001 0.000 0.196 75 K C -0.435 176.263 176.600 0.163 0.000 1.023 75 K CA 0.059 56.505 56.287 0.266 0.000 1.103 75 K CB 0.674 33.226 32.500 0.086 0.000 0.848 75 K HN 0.478 nan 8.250 nan 0.000 0.528 76 D N 2.100 122.615 120.400 0.192 0.000 2.558 76 D HA 0.099 4.739 4.640 -0.001 0.000 0.221 76 D C -0.442 175.987 176.300 0.215 0.000 1.143 76 D CA 0.294 54.359 54.000 0.108 0.000 1.010 76 D CB -0.303 40.546 40.800 0.081 0.000 1.068 76 D HN 0.101 nan 8.370 nan 0.000 0.511 77 F N -1.696 118.273 119.950 0.032 0.000 2.711 77 F HA 0.622 5.149 4.527 -0.000 0.000 0.313 77 F C -0.716 175.107 175.800 0.039 0.000 1.141 77 F CA -1.084 56.940 58.000 0.041 0.000 0.941 77 F CB 1.257 40.296 39.000 0.066 0.000 1.349 77 F HN -0.115 nan 8.300 nan 0.000 0.464 78 T N -1.407 113.244 114.554 0.162 0.000 2.901 78 T HA 0.776 5.126 4.350 -0.001 0.000 0.293 78 T C -1.047 173.807 174.700 0.257 0.000 1.084 78 T CA -0.584 61.541 62.100 0.041 0.000 1.008 78 T CB 1.664 70.543 68.868 0.017 0.000 1.170 78 T HN 1.199 nan 8.240 nan 0.000 0.509 79 T N 0.320 114.980 114.554 0.177 0.000 2.942 79 T HA 0.537 4.887 4.350 -0.001 0.000 0.327 79 T C -2.527 172.236 174.700 0.106 0.000 1.360 79 T CA -1.319 60.896 62.100 0.192 0.000 1.055 79 T CB 1.692 70.744 68.868 0.307 0.000 1.261 79 T HN 0.330 nan 8.240 nan 0.000 0.485 80 P HA 0.289 nan 4.420 nan 0.000 0.226 80 P C 0.601 177.931 177.300 0.050 0.000 1.153 80 P CA 0.898 64.025 63.100 0.045 0.000 0.777 80 P CB 0.015 31.734 31.700 0.031 0.000 0.794 81 G N -1.906 106.940 108.800 0.078 0.000 2.324 81 G HA2 0.399 4.358 3.960 -0.001 0.000 0.293 81 G HA3 0.399 4.358 3.960 -0.001 0.000 0.293 81 G C -1.830 173.136 174.900 0.111 0.000 1.297 81 G CA -0.178 44.968 45.100 0.076 0.000 0.853 81 G HN 0.047 nan 8.290 nan 0.000 0.535 82 V N -3.107 116.867 119.914 0.100 0.000 3.007 82 V HA 0.950 5.070 4.120 -0.001 0.000 0.311 82 V C -0.382 175.773 176.094 0.101 0.000 1.120 82 V CA -0.685 61.693 62.300 0.131 0.000 0.980 82 V CB 1.684 33.599 31.823 0.153 0.000 1.033 82 V HN 1.067 nan 8.190 nan 0.000 0.429 83 T N 4.883 119.516 114.554 0.132 0.000 2.770 83 T HA 0.671 5.021 4.350 -0.001 0.000 0.283 83 T C -0.261 174.570 174.700 0.219 0.000 0.988 83 T CA -0.073 62.119 62.100 0.154 0.000 0.957 83 T CB 0.801 69.759 68.868 0.151 0.000 0.930 83 T HN 0.645 nan 8.240 nan 0.000 0.443 84 I N 5.254 125.930 120.570 0.176 0.000 2.339 84 I HA 0.497 4.667 4.170 -0.001 0.000 0.290 84 I C -0.595 175.649 176.117 0.212 0.000 0.994 84 I CA -0.961 60.432 61.300 0.155 0.000 1.191 84 I CB 0.727 38.775 38.000 0.081 0.000 1.343 84 I HN 0.585 nan 8.210 nan 0.000 0.458 85 F N 5.052 125.077 119.950 0.125 0.000 2.546 85 F HA 0.810 5.336 4.527 -0.000 0.000 0.320 85 F C -0.682 175.209 175.800 0.153 0.000 1.076 85 F CA -1.452 56.603 58.000 0.092 0.000 0.928 85 F CB 1.724 40.767 39.000 0.072 0.000 1.189 85 F HN 0.370 nan 8.300 nan 0.000 0.465 86 M N 3.733 123.467 119.600 0.224 0.000 2.124 86 M HA 0.314 4.793 4.480 -0.001 0.000 0.280 86 M C -1.470 174.936 176.300 0.176 0.000 0.954 86 M CA -0.546 54.864 55.300 0.184 0.000 0.958 86 M CB 1.599 34.288 32.600 0.148 0.000 1.611 86 M HN 0.784 nan 8.290 nan 0.000 0.449 87 Q N 3.045 122.961 119.800 0.193 0.000 2.327 87 Q HA 0.522 4.862 4.340 -0.001 0.000 0.254 87 Q C -1.590 174.459 176.000 0.081 0.000 0.952 87 Q CA 0.001 55.886 55.803 0.136 0.000 0.884 87 Q CB 1.561 30.385 28.738 0.143 0.000 1.224 87 Q HN 0.704 nan 8.270 nan 0.000 0.422 88 V N 6.309 126.249 119.914 0.043 0.000 2.735 88 V HA 0.454 4.574 4.120 -0.001 0.000 0.310 88 V C -2.170 173.920 176.094 -0.007 0.000 1.061 88 V CA -1.688 60.619 62.300 0.013 0.000 0.913 88 V CB 1.994 33.818 31.823 0.001 0.000 1.005 88 V HN 0.771 nan 8.190 nan 0.000 0.428 89 P HA 0.195 nan 4.420 nan 0.000 0.271 89 P C -0.522 176.740 177.300 -0.064 0.000 1.233 89 P CA 0.141 63.211 63.100 -0.050 0.000 0.789 89 P CB 1.066 32.720 31.700 -0.076 0.000 0.951 90 S N -0.196 115.462 115.700 -0.070 0.000 2.811 90 S HA 0.544 5.013 4.470 -0.001 0.000 0.311 90 S C -0.859 173.654 174.600 -0.146 0.000 1.152 90 S CA -0.720 57.443 58.200 -0.061 0.000 0.864 90 S CB 0.364 63.604 63.200 0.065 0.000 1.226 90 S HN 0.311 nan 8.310 nan 0.000 0.541 91 Y N 1.135 121.446 120.300 0.019 0.000 2.309 91 Y HA 0.563 5.113 4.550 -0.001 0.000 0.327 91 Y C 1.549 177.459 175.900 0.016 0.000 1.172 91 Y CA 1.428 59.535 58.100 0.011 0.000 1.280 91 Y CB 0.640 39.100 38.460 0.001 0.000 1.234 91 Y HN 1.375 nan 8.280 nan 0.000 0.512 92 G N 2.238 111.132 108.800 0.156 0.000 2.512 92 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.240 92 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.240 92 G C -1.083 173.856 174.900 0.064 0.000 1.246 92 G CA -0.139 45.021 45.100 0.099 0.000 0.919 92 G HN 0.800 nan 8.290 nan 0.000 0.577 93 D N 0.069 120.507 120.400 0.063 0.000 2.317 93 D HA 0.550 5.189 4.640 -0.001 0.000 0.234 93 D C 1.090 177.432 176.300 0.071 0.000 1.112 93 D CA -0.020 54.012 54.000 0.054 0.000 0.840 93 D CB 1.395 42.225 40.800 0.049 0.000 1.078 93 D HN 0.488 nan 8.370 nan 0.000 0.486 94 E N 2.315 122.550 120.200 0.058 0.000 2.110 94 E HA -0.109 4.241 4.350 -0.001 0.000 0.193 94 E C 1.641 178.305 176.600 0.106 0.000 0.988 94 E CA 1.075 57.519 56.400 0.073 0.000 0.804 94 E CB 0.097 29.816 29.700 0.031 0.000 0.745 94 E HN 0.630 nan 8.360 nan 0.000 0.458 95 L N -0.013 121.260 121.223 0.084 0.000 2.179 95 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 95 L C 2.624 179.598 176.870 0.173 0.000 1.096 95 L CA 0.964 55.875 54.840 0.118 0.000 0.779 95 L CB -0.249 41.847 42.059 0.062 0.000 0.922 95 L HN 0.187 nan 8.230 nan 0.000 0.443 96 Q N 0.202 120.074 119.800 0.120 0.000 2.123 96 Q HA -0.166 4.173 4.340 -0.001 0.000 0.199 96 Q C 1.893 177.965 176.000 0.121 0.000 0.966 96 Q CA 1.210 57.076 55.803 0.104 0.000 0.845 96 Q CB 0.190 28.972 28.738 0.074 0.000 0.907 96 Q HN 0.449 nan 8.270 nan 0.000 0.439 97 N N 0.037 118.826 118.700 0.149 0.000 2.223 97 N HA -0.150 4.590 4.740 -0.001 0.000 0.185 97 N C 1.321 176.939 175.510 0.180 0.000 1.016 97 N CA 0.869 54.037 53.050 0.198 0.000 0.863 97 N CB -0.371 38.244 38.487 0.212 0.000 0.983 97 N HN 0.262 nan 8.380 nan 0.000 0.429 98 F N 2.183 122.142 119.950 0.015 0.000 2.146 98 F HA -0.069 4.458 4.527 -0.000 0.000 0.298 98 F C 1.990 177.754 175.800 -0.059 0.000 1.096 98 F CA 1.355 59.329 58.000 -0.043 0.000 1.275 98 F CB -0.055 38.940 39.000 -0.009 0.000 1.008 98 F HN -0.111 nan 8.300 nan 0.000 0.480 99 K N -0.105 120.279 120.400 -0.026 0.000 2.063 99 K HA -0.201 4.118 4.320 -0.001 0.000 0.208 99 K C 1.998 178.491 176.600 -0.177 0.000 1.048 99 K CA 1.719 57.933 56.287 -0.121 0.000 0.928 99 K CB -0.622 31.884 32.500 0.011 0.000 0.713 99 K HN 0.290 nan 8.250 nan 0.000 0.442 100 L N 1.234 122.406 121.223 -0.084 0.000 2.056 100 L HA -0.102 4.238 4.340 -0.001 0.000 0.207 100 L C 2.341 179.094 176.870 -0.194 0.000 1.078 100 L CA 1.339 56.155 54.840 -0.041 0.000 0.749 100 L CB -0.240 41.901 42.059 0.137 0.000 0.901 100 L HN 0.195 nan 8.230 nan 0.000 0.433 101 M N -1.434 117.854 119.600 -0.520 0.000 2.080 101 M HA -0.227 4.252 4.480 -0.001 0.000 0.260 101 M C 2.179 178.103 176.300 -0.626 0.000 1.068 101 M CA 2.127 56.739 55.300 -1.147 0.000 1.109 101 M CB -0.240 31.639 32.600 -1.202 0.000 1.342 101 M HN 0.397 nan 8.290 nan 0.000 0.405 102 L N 0.869 121.745 121.223 -0.579 0.000 2.046 102 L HA -0.224 4.116 4.340 -0.001 0.000 0.208 102 L C 2.201 178.911 176.870 -0.267 0.000 1.077 102 L CA 1.961 56.545 54.840 -0.426 0.000 0.747 102 L CB -0.764 40.988 42.059 -0.512 0.000 0.896 102 L HN 0.440 nan 8.230 nan 0.000 0.432 103 Q N -1.142 118.491 119.800 -0.278 0.000 2.079 103 Q HA -0.147 4.193 4.340 -0.001 0.000 0.200 103 Q C 2.217 177.987 176.000 -0.384 0.000 0.974 103 Q CA 1.712 57.324 55.803 -0.319 0.000 0.840 103 Q CB -0.154 28.375 28.738 -0.349 0.000 0.898 103 Q HN 0.546 nan 8.270 nan 0.000 0.430 104 S N 1.001 116.563 115.700 -0.230 0.000 2.359 104 S HA -0.203 4.267 4.470 -0.001 0.000 0.224 104 S C 2.107 176.733 174.600 0.044 0.000 1.035 104 S CA 1.108 59.293 58.200 -0.025 0.000 1.018 104 S CB -0.380 62.934 63.200 0.190 0.000 0.876 104 S HN 0.515 nan 8.310 nan 0.000 0.448 105 A N 1.233 124.035 122.820 -0.029 0.000 1.883 105 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 105 A C 2.152 179.749 177.584 0.022 0.000 1.186 105 A CA 2.065 54.096 52.037 -0.010 0.000 0.624 105 A CB -0.870 18.093 19.000 -0.062 0.000 0.822 105 A HN 0.431 nan 8.150 nan 0.000 0.444 106 Q N -0.839 118.975 119.800 0.023 0.000 2.084 106 Q HA -0.190 4.149 4.340 -0.001 0.000 0.202 106 Q C 1.879 177.986 176.000 0.177 0.000 0.978 106 Q CA 2.241 58.096 55.803 0.086 0.000 0.844 106 Q CB -0.475 28.323 28.738 0.100 0.000 0.898 106 Q HN 0.771 nan 8.270 nan 0.000 0.426 107 H N -0.309 118.762 119.070 0.002 0.000 2.319 107 H HA -0.080 4.476 4.556 0.001 0.000 0.299 107 H C 1.931 177.262 175.328 0.005 0.000 1.092 107 H CA 1.707 57.761 56.048 0.010 0.000 1.302 107 H CB -0.370 29.408 29.762 0.026 0.000 1.373 107 H HN 0.277 nan 8.280 nan 0.000 0.497 108 I N -0.027 120.629 120.570 0.143 0.000 2.179 108 I HA -0.291 3.878 4.170 -0.001 0.000 0.242 108 I C 2.650 178.779 176.117 0.020 0.000 1.088 108 I CA 1.075 62.407 61.300 0.052 0.000 1.357 108 I CB -0.421 37.589 38.000 0.017 0.000 1.051 108 I HN 0.266 nan 8.210 nan 0.000 0.409 109 A N 0.763 123.597 122.820 0.023 0.000 1.873 109 A HA -0.286 4.034 4.320 -0.001 0.000 0.218 109 A C 1.980 179.566 177.584 0.003 0.000 1.193 109 A CA 2.346 54.384 52.037 0.001 0.000 0.629 109 A CB -0.798 18.200 19.000 -0.002 0.000 0.826 109 A HN 0.372 nan 8.150 nan 0.000 0.447 110 D N -0.377 120.031 120.400 0.013 0.000 2.116 110 D HA -0.167 4.472 4.640 -0.001 0.000 0.193 110 D C 1.918 178.213 176.300 -0.008 0.000 0.998 110 D CA 1.729 55.729 54.000 -0.000 0.000 0.836 110 D CB -0.524 40.262 40.800 -0.023 0.000 0.951 110 D HN 0.682 nan 8.370 nan 0.000 0.449 111 E N -0.088 120.104 120.200 -0.014 0.000 2.110 111 E HA -0.120 4.230 4.350 -0.001 0.000 0.193 111 E C 1.966 178.554 176.600 -0.020 0.000 0.988 111 E CA 0.990 57.378 56.400 -0.021 0.000 0.804 111 E CB 0.167 29.855 29.700 -0.020 0.000 0.745 111 E HN 0.276 nan 8.360 nan 0.000 0.458 112 V N -3.002 116.902 119.914 -0.017 0.000 3.596 112 V HA 0.402 4.522 4.120 -0.001 0.000 0.289 112 V C 1.108 177.203 176.094 0.002 0.000 1.336 112 V CA 0.320 62.608 62.300 -0.021 0.000 1.137 112 V CB -0.233 31.570 31.823 -0.032 0.000 0.966 112 V HN 0.260 nan 8.190 nan 0.000 0.428 113 G N -0.335 108.476 108.800 0.019 0.000 2.198 113 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.260 113 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.260 113 G C 0.472 175.414 174.900 0.071 0.000 1.025 113 G CA 0.421 45.563 45.100 0.070 0.000 0.769 113 G HN 1.339 nan 8.290 nan 0.000 0.507 114 G N -1.861 106.923 108.800 -0.027 0.000 2.938 114 G HA2 0.965 4.925 3.960 -0.001 0.000 0.258 114 G HA3 0.965 4.925 3.960 -0.001 0.000 0.258 114 G C -0.076 174.708 174.900 -0.193 0.000 1.356 114 G CA 0.210 45.217 45.100 -0.154 0.000 1.052 114 G HN 1.582 nan 8.290 nan 0.000 0.550 115 V N -3.162 116.631 119.914 -0.202 0.000 3.078 115 V HA 0.772 4.891 4.120 -0.001 0.000 0.311 115 V C -0.565 175.492 176.094 -0.061 0.000 1.138 115 V CA -1.078 61.143 62.300 -0.132 0.000 1.007 115 V CB 1.552 33.273 31.823 -0.170 0.000 1.045 115 V HN 0.542 nan 8.190 nan 0.000 0.432 116 V N 3.790 123.687 119.914 -0.028 0.000 2.383 116 V HA 0.529 4.648 4.120 -0.001 0.000 0.275 116 V C -0.041 176.059 176.094 0.010 0.000 1.036 116 V CA -0.168 62.130 62.300 -0.002 0.000 0.889 116 V CB 0.771 32.596 31.823 0.004 0.000 0.985 116 V HN 0.740 nan 8.190 nan 0.000 0.459 117 L N 3.894 125.134 121.223 0.028 0.000 2.341 117 L HA 0.672 5.011 4.340 -0.001 0.000 0.267 117 L C -0.101 176.818 176.870 0.081 0.000 1.009 117 L CA -1.068 53.795 54.840 0.039 0.000 0.819 117 L CB 1.884 43.963 42.059 0.033 0.000 1.323 117 L HN 0.658 nan 8.230 nan 0.000 0.425 118 D N -0.625 119.825 120.400 0.085 0.000 2.398 118 D HA -0.027 4.612 4.640 -0.001 0.000 0.264 118 D C 0.717 177.113 176.300 0.159 0.000 1.263 118 D CA -0.313 53.783 54.000 0.159 0.000 1.037 118 D CB 0.296 41.150 40.800 0.089 0.000 1.101 118 D HN 0.695 nan 8.370 nan 0.000 0.551 119 D N -1.244 119.283 120.400 0.213 0.000 2.265 119 D HA -0.223 4.417 4.640 -0.001 0.000 0.208 119 D C 0.872 177.227 176.300 0.092 0.000 0.977 119 D CA 0.969 55.055 54.000 0.143 0.000 0.871 119 D CB -0.200 40.690 40.800 0.150 0.000 0.925 119 D HN 0.294 nan 8.370 nan 0.000 0.485 120 Q N -0.233 119.616 119.800 0.081 0.000 2.220 120 Q HA 0.136 4.476 4.340 -0.001 0.000 0.205 120 Q C 0.132 176.160 176.000 0.046 0.000 0.865 120 Q CA -0.234 55.601 55.803 0.054 0.000 0.960 120 Q CB 0.466 29.230 28.738 0.043 0.000 1.097 120 Q HN 0.154 nan 8.270 nan 0.000 0.493 121 R N 0.345 120.878 120.500 0.054 0.000 3.776 121 R HA -0.126 4.214 4.340 -0.001 0.000 0.312 121 R C -0.597 175.725 176.300 0.037 0.000 1.181 121 R CA 0.463 56.591 56.100 0.047 0.000 0.836 121 R CB -1.875 28.452 30.300 0.044 0.000 1.324 121 R HN 0.145 nan 8.270 nan 0.000 0.501 122 R N 0.273 120.793 120.500 0.033 0.000 2.460 122 R HA 0.406 4.746 4.340 -0.001 0.000 0.303 122 R C 1.038 177.346 176.300 0.014 0.000 0.968 122 R CA -1.087 55.024 56.100 0.019 0.000 0.889 122 R CB 0.555 30.862 30.300 0.011 0.000 1.123 122 R HN 0.011 nan 8.270 nan 0.000 0.455 123 M N 2.530 122.136 119.600 0.009 0.000 2.255 123 M HA -0.081 4.398 4.480 -0.001 0.000 0.356 123 M C 0.573 176.870 176.300 -0.004 0.000 1.338 123 M CA 0.100 55.403 55.300 0.004 0.000 0.962 123 M CB -0.146 32.457 32.600 0.006 0.000 1.877 123 M HN 0.453 nan 8.290 nan 0.000 0.463 124 M N 4.385 123.982 119.600 -0.004 0.000 2.260 124 M HA 0.042 4.521 4.480 -0.001 0.000 0.348 124 M C 0.173 176.457 176.300 -0.026 0.000 1.342 124 M CA 0.533 55.821 55.300 -0.019 0.000 1.040 124 M CB 0.235 32.833 32.600 -0.003 0.000 1.810 124 M HN 0.766 nan 8.290 nan 0.000 0.453 125 T N 2.797 117.321 114.554 -0.049 0.000 2.930 125 T HA 0.657 5.007 4.350 -0.001 0.000 0.290 125 T C -2.361 172.313 174.700 -0.043 0.000 1.052 125 T CA -1.721 60.356 62.100 -0.038 0.000 1.017 125 T CB 1.489 70.333 68.868 -0.040 0.000 1.137 125 T HN 0.446 nan 8.240 nan 0.000 0.511 126 P HA -0.158 nan 4.420 nan 0.000 0.215 126 P C 2.008 179.290 177.300 -0.029 0.000 1.153 126 P CA 1.101 64.192 63.100 -0.014 0.000 0.853 126 P CB 0.049 31.746 31.700 -0.005 0.000 0.788 127 Q N 0.507 120.283 119.800 -0.040 0.000 2.096 127 Q HA -0.222 4.118 4.340 -0.001 0.000 0.204 127 Q C 1.960 177.904 176.000 -0.094 0.000 0.982 127 Q CA 1.752 57.525 55.803 -0.051 0.000 0.850 127 Q CB -1.074 27.638 28.738 -0.044 0.000 0.901 127 Q HN 0.155 nan 8.270 nan 0.000 0.422 128 K N 1.127 121.442 120.400 -0.142 0.000 2.057 128 K HA -0.025 4.295 4.320 -0.001 0.000 0.207 128 K C 2.342 178.707 176.600 -0.392 0.000 1.049 128 K CA 1.035 57.147 56.287 -0.292 0.000 0.931 128 K CB -0.317 31.988 32.500 -0.325 0.000 0.714 128 K HN 0.249 nan 8.250 nan 0.000 0.440 129 L N 0.223 121.337 121.223 -0.181 0.000 2.012 129 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 129 L C 2.574 179.473 176.870 0.048 0.000 1.073 129 L CA 1.638 56.505 54.840 0.045 0.000 0.748 129 L CB -0.511 41.624 42.059 0.127 0.000 0.891 129 L HN 0.217 nan 8.230 nan 0.000 0.431 130 R N -0.101 120.396 120.500 -0.006 0.000 2.091 130 R HA -0.217 4.122 4.340 -0.001 0.000 0.238 130 R C 2.220 178.492 176.300 -0.047 0.000 1.136 130 R CA 1.605 57.695 56.100 -0.017 0.000 0.959 130 R CB -0.354 29.936 30.300 -0.016 0.000 0.856 130 R HN 0.453 nan 8.270 nan 0.000 0.437 131 E N 0.389 120.548 120.200 -0.070 0.000 2.085 131 E HA -0.215 4.135 4.350 -0.001 0.000 0.194 131 E C 1.705 178.320 176.600 0.026 0.000 0.994 131 E CA 1.248 57.621 56.400 -0.045 0.000 0.801 131 E CB -0.124 29.532 29.700 -0.074 0.000 0.743 131 E HN 0.486 nan 8.360 nan 0.000 0.453 132 Y N 0.607 120.842 120.300 -0.109 0.000 2.165 132 Y HA -0.265 4.285 4.550 -0.001 0.000 0.286 132 Y C 2.661 178.303 175.900 -0.431 0.000 1.155 132 Y CA 1.078 59.042 58.100 -0.227 0.000 1.164 132 Y CB 0.011 38.357 38.460 -0.190 0.000 0.978 132 Y HN 0.204 nan 8.280 nan 0.000 0.513 133 Q N -0.118 119.497 119.800 -0.309 0.000 2.170 133 Q HA -0.186 4.153 4.340 -0.001 0.000 0.203 133 Q C 1.506 177.408 176.000 -0.164 0.000 0.976 133 Q CA 1.362 56.961 55.803 -0.341 0.000 0.858 133 Q CB -0.075 28.529 28.738 -0.223 0.000 0.907 133 Q HN 0.479 nan 8.270 nan 0.000 0.433 134 D N 0.639 120.984 120.400 -0.092 0.000 2.144 134 D HA -0.090 4.549 4.640 -0.001 0.000 0.200 134 D C 1.849 178.120 176.300 -0.048 0.000 0.978 134 D CA 0.865 54.832 54.000 -0.054 0.000 0.833 134 D CB -0.039 40.743 40.800 -0.031 0.000 0.961 134 D HN 0.253 nan 8.370 nan 0.000 0.470 135 I N 0.814 121.359 120.570 -0.042 0.000 2.179 135 I HA -0.223 3.947 4.170 -0.001 0.000 0.242 135 I C 2.438 178.521 176.117 -0.057 0.000 1.088 135 I CA 0.737 62.019 61.300 -0.031 0.000 1.357 135 I CB -0.152 37.846 38.000 -0.004 0.000 1.051 135 I HN -0.051 nan 8.210 nan 0.000 0.409 136 I N 0.271 120.780 120.570 -0.102 0.000 2.208 136 I HA -0.308 3.861 4.170 -0.001 0.000 0.245 136 I C 2.820 178.897 176.117 -0.067 0.000 1.097 136 I CA 1.277 62.517 61.300 -0.100 0.000 1.363 136 I CB -0.491 37.410 38.000 -0.165 0.000 1.051 136 I HN 0.255 nan 8.210 nan 0.000 0.413 137 R N 1.129 121.588 120.500 -0.068 0.000 2.092 137 R HA -0.187 4.152 4.340 -0.001 0.000 0.231 137 R C 2.080 178.361 176.300 -0.033 0.000 1.119 137 R CA 1.485 57.558 56.100 -0.045 0.000 0.970 137 R CB -0.232 30.042 30.300 -0.042 0.000 0.864 137 R HN 0.431 nan 8.270 nan 0.000 0.440 138 E N 0.017 120.197 120.200 -0.032 0.000 2.058 138 E HA -0.155 4.195 4.350 -0.001 0.000 0.194 138 E C 1.891 178.478 176.600 -0.022 0.000 0.997 138 E CA 1.591 57.977 56.400 -0.023 0.000 0.801 138 E CB 0.092 29.780 29.700 -0.019 0.000 0.746 138 E HN 0.146 nan 8.360 nan 0.000 0.450 139 V N 1.405 121.304 119.914 -0.025 0.000 2.407 139 V HA -0.257 3.863 4.120 -0.001 0.000 0.248 139 V C 2.493 178.572 176.094 -0.024 0.000 1.055 139 V CA 2.061 64.347 62.300 -0.024 0.000 1.049 139 V CB -0.483 31.324 31.823 -0.026 0.000 0.662 139 V HN 0.269 nan 8.190 nan 0.000 0.455 140 K N -0.156 120.229 120.400 -0.026 0.000 2.025 140 K HA -0.194 4.126 4.320 -0.001 0.000 0.207 140 K C 1.747 178.335 176.600 -0.020 0.000 1.049 140 K CA 1.747 58.019 56.287 -0.024 0.000 0.933 140 K CB -0.165 32.322 32.500 -0.023 0.000 0.714 140 K HN 0.420 nan 8.250 nan 0.000 0.438 141 D N -0.261 120.128 120.400 -0.018 0.000 2.348 141 D HA -0.056 4.583 4.640 -0.001 0.000 0.216 141 D C 1.013 177.305 176.300 -0.013 0.000 0.970 141 D CA 0.737 54.728 54.000 -0.014 0.000 0.889 141 D CB 0.404 41.196 40.800 -0.013 0.000 0.912 141 D HN 0.318 nan 8.370 nan 0.000 0.524 142 A N -0.080 122.731 122.820 -0.015 0.000 2.390 142 A HA 0.141 4.460 4.320 -0.001 0.000 0.232 142 A C 1.307 178.883 177.584 -0.015 0.000 1.233 142 A CA -0.155 51.874 52.037 -0.013 0.000 0.907 142 A CB -0.119 18.874 19.000 -0.012 0.000 0.967 142 A HN 0.032 nan 8.150 nan 0.000 0.512 143 N N -0.532 118.157 118.700 -0.018 0.000 2.204 143 N HA 0.450 5.190 4.740 -0.001 0.000 0.219 143 N C 0.134 175.633 175.510 -0.018 0.000 1.151 143 N CA 0.319 53.357 53.050 -0.020 0.000 0.867 143 N CB 0.749 39.220 38.487 -0.027 0.000 1.043 143 N HN 0.449 nan 8.380 nan 0.000 0.516 144 A N 0.000 122.811 122.820 -0.015 0.000 2.254 144 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 144 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 144 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 144 A HN 0.000 nan 8.150 nan 0.000 0.486