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 2c1d_1_B DATA FIRST_RESID 21 DATA SEQUENCE CETAPKEVVY VEGAVEASLT GAPGNPEEGV RIMTTNALGN CVACHQIGAL DATA SEQUENCE PDVEFPGTIA PPLDGAGDRW TEAQLRGIVA NAKMTFEGTF MPAFYKVDGF DATA SEQUENCE VRPGDGFSGK AGAEPLAPIL NAQQIEDVVA FLVTLKE 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 21 C HA 0.000 nan 4.460 nan 0.000 0.325 21 C C 0.000 175.001 174.990 0.019 0.000 1.270 21 C CA 0.000 59.026 59.018 0.014 0.000 1.963 21 C CB 0.000 27.745 27.740 0.009 0.000 2.134 22 E N -0.513 119.704 120.200 0.029 0.000 2.352 22 E HA 0.589 4.940 4.350 0.002 0.000 0.280 22 E C -0.569 176.065 176.600 0.057 0.000 0.930 22 E CA -0.463 55.966 56.400 0.047 0.000 0.765 22 E CB 1.181 30.928 29.700 0.078 0.000 1.219 22 E HN 0.373 nan 8.360 nan 0.000 0.434 23 T N 0.740 115.332 114.554 0.063 0.000 2.743 23 T HA 0.620 4.971 4.350 0.002 0.000 0.293 23 T C 0.235 175.053 174.700 0.197 0.000 0.945 23 T CA -0.256 61.896 62.100 0.086 0.000 1.030 23 T CB 0.459 69.351 68.868 0.041 0.000 0.912 23 T HN 0.679 nan 8.240 nan 0.000 0.483 24 A N 6.493 129.394 122.820 0.136 0.000 2.366 24 A HA 0.499 4.820 4.320 0.002 0.000 0.249 24 A C -1.033 176.590 177.584 0.065 0.000 1.084 24 A CA -1.405 50.689 52.037 0.096 0.000 0.794 24 A CB -0.216 18.796 19.000 0.020 0.000 1.034 24 A HN 0.700 nan 8.150 nan 0.000 0.491 25 P HA -0.207 nan 4.420 nan 0.000 0.216 25 P C 0.965 178.246 177.300 -0.031 0.000 1.157 25 P CA 1.739 64.639 63.100 -0.332 0.000 0.880 25 P CB 0.111 31.478 31.700 -0.555 0.000 0.791 26 K N -0.515 119.860 120.400 -0.042 0.000 2.432 26 K HA -0.052 4.269 4.320 0.002 0.000 0.196 26 K C 1.531 178.150 176.600 0.031 0.000 1.038 26 K CA 0.938 57.224 56.287 -0.003 0.000 0.986 26 K CB -0.213 32.270 32.500 -0.029 0.000 0.782 26 K HN 0.398 nan 8.250 nan 0.000 0.485 27 E N 0.961 121.183 120.200 0.038 0.000 2.474 27 E HA 0.034 4.385 4.350 0.002 0.000 0.194 27 E C 0.085 176.707 176.600 0.037 0.000 1.041 27 E CA -0.165 56.257 56.400 0.037 0.000 0.874 27 E CB 0.415 30.133 29.700 0.031 0.000 0.914 27 E HN -0.095 nan 8.360 nan 0.000 0.498 28 V N 2.159 122.107 119.914 0.058 0.000 2.673 28 V HA -0.036 4.085 4.120 0.002 0.000 0.303 28 V C 0.235 176.284 176.094 -0.076 0.000 1.046 28 V CA 0.145 62.419 62.300 -0.044 0.000 1.126 28 V CB 1.182 32.957 31.823 -0.079 0.000 0.934 28 V HN -0.059 nan 8.190 nan 0.000 0.487 29 V N 6.105 125.918 119.914 -0.169 0.000 2.334 29 V HA 0.362 4.483 4.120 0.002 0.000 0.281 29 V C -0.728 175.264 176.094 -0.170 0.000 1.016 29 V CA -0.669 61.583 62.300 -0.080 0.000 0.832 29 V CB 0.634 32.433 31.823 -0.040 0.000 0.999 29 V HN 0.688 nan 8.190 nan 0.000 0.439 30 Y N 3.274 123.579 120.300 0.008 0.000 2.326 30 Y HA 0.594 5.145 4.550 0.002 0.000 0.337 30 Y C 0.165 176.063 175.900 -0.004 0.000 1.023 30 Y CA -0.791 57.308 58.100 -0.001 0.000 1.143 30 Y CB 1.782 40.239 38.460 -0.005 0.000 1.183 30 Y HN 0.346 nan 8.280 nan 0.000 0.485 31 V N 4.026 124.013 119.914 0.122 0.000 2.376 31 V HA 0.217 4.338 4.120 0.002 0.000 0.287 31 V C -0.441 175.693 176.094 0.067 0.000 1.015 31 V CA -1.089 61.256 62.300 0.074 0.000 0.834 31 V CB 1.178 33.025 31.823 0.040 0.000 1.001 31 V HN 0.817 nan 8.190 nan 0.000 0.428 32 E N 3.952 124.185 120.200 0.054 0.000 2.328 32 E HA -0.288 4.063 4.350 0.002 0.000 0.233 32 E C 1.364 177.980 176.600 0.027 0.000 1.219 32 E CA 1.229 57.649 56.400 0.033 0.000 0.717 32 E CB -1.500 28.221 29.700 0.035 0.000 1.210 32 E HN 1.536 nan 8.360 nan 0.000 0.381 33 G N -1.619 107.213 108.800 0.054 0.000 2.304 33 G HA2 -0.328 3.633 3.960 0.002 0.000 0.252 33 G HA3 -0.328 3.633 3.960 0.002 0.000 0.252 33 G C 0.524 175.515 174.900 0.152 0.000 1.014 33 G CA 0.559 45.697 45.100 0.063 0.000 0.619 33 G HN 1.182 nan 8.290 nan 0.000 0.525 34 A N -0.277 122.597 122.820 0.091 0.000 2.340 34 A HA 0.710 5.031 4.320 0.002 0.000 0.268 34 A C 0.078 177.659 177.584 -0.005 0.000 1.100 34 A CA 0.377 52.441 52.037 0.046 0.000 0.803 34 A CB 1.378 20.403 19.000 0.042 0.000 1.043 34 A HN 1.167 nan 8.150 nan 0.000 0.488 35 V N 2.997 122.871 119.914 -0.068 0.000 2.380 35 V HA 0.213 4.334 4.120 0.002 0.000 0.286 35 V C 0.521 176.561 176.094 -0.091 0.000 1.015 35 V CA -0.415 61.793 62.300 -0.154 0.000 0.834 35 V CB 1.065 32.724 31.823 -0.273 0.000 1.009 35 V HN 1.053 nan 8.190 nan 0.000 0.428 36 E N 2.755 122.914 120.200 -0.068 0.000 2.152 36 E HA 0.049 4.400 4.350 0.002 0.000 0.192 36 E C 0.995 177.568 176.600 -0.045 0.000 0.983 36 E CA 0.846 57.222 56.400 -0.040 0.000 0.818 36 E CB 0.387 30.071 29.700 -0.026 0.000 0.758 36 E HN 0.749 nan 8.360 nan 0.000 0.467 37 A N 1.122 123.906 122.820 -0.060 0.000 2.306 37 A HA 0.312 4.633 4.320 0.002 0.000 0.314 37 A C 0.192 177.737 177.584 -0.066 0.000 1.164 37 A CA -0.339 51.667 52.037 -0.052 0.000 0.822 37 A CB 1.089 20.061 19.000 -0.047 0.000 1.130 37 A HN 0.013 nan 8.150 nan 0.000 0.496 38 S N 1.130 116.798 115.700 -0.053 0.000 2.558 38 S HA 0.086 4.557 4.470 0.002 0.000 0.293 38 S C 1.167 175.725 174.600 -0.071 0.000 1.292 38 S CA -0.299 57.865 58.200 -0.060 0.000 1.063 38 S CB -0.268 62.906 63.200 -0.042 0.000 0.831 38 S HN 0.545 nan 8.310 nan 0.000 0.499 39 L N 3.831 124.992 121.223 -0.103 0.000 2.376 39 L HA -0.010 4.331 4.340 0.002 0.000 0.219 39 L C 2.306 179.137 176.870 -0.066 0.000 1.133 39 L CA 1.386 56.155 54.840 -0.119 0.000 0.816 39 L CB -0.634 41.270 42.059 -0.257 0.000 0.933 39 L HN 0.915 nan 8.230 nan 0.000 0.449 40 T N -6.358 108.163 114.554 -0.054 0.000 2.954 40 T HA 0.269 4.620 4.350 0.002 0.000 0.252 40 T C 1.452 176.142 174.700 -0.017 0.000 0.983 40 T CA 0.546 62.630 62.100 -0.027 0.000 0.941 40 T CB 1.008 69.860 68.868 -0.027 0.000 1.141 40 T HN 0.270 nan 8.240 nan 0.000 0.500 41 G N 1.599 110.385 108.800 -0.022 0.000 2.179 41 G HA2 0.051 4.012 3.960 0.002 0.000 0.260 41 G HA3 0.051 4.012 3.960 0.002 0.000 0.260 41 G C 0.203 175.095 174.900 -0.013 0.000 0.977 41 G CA -0.047 45.044 45.100 -0.016 0.000 0.641 41 G HN 1.341 nan 8.290 nan 0.000 0.533 42 A N 0.233 123.044 122.820 -0.015 0.000 2.350 42 A HA 0.859 5.180 4.320 0.002 0.000 0.324 42 A C -2.275 175.302 177.584 -0.013 0.000 1.118 42 A CA -1.491 50.540 52.037 -0.011 0.000 0.783 42 A CB 1.349 20.344 19.000 -0.008 0.000 1.236 42 A HN 0.093 nan 8.150 nan 0.000 0.457 43 P HA 0.219 nan 4.420 nan 0.000 0.265 43 P C 0.572 177.868 177.300 -0.005 0.000 1.193 43 P CA 0.388 63.484 63.100 -0.006 0.000 0.765 43 P CB 0.518 32.218 31.700 -0.001 0.000 0.823 44 G N 2.120 110.917 108.800 -0.004 0.000 2.432 44 G HA2 0.009 3.970 3.960 0.002 0.000 0.239 44 G HA3 0.009 3.970 3.960 0.002 0.000 0.239 44 G C -0.214 174.695 174.900 0.015 0.000 1.291 44 G CA -0.401 44.700 45.100 0.003 0.000 0.863 44 G HN 0.648 nan 8.290 nan 0.000 0.560 45 N N 2.767 121.477 118.700 0.016 0.000 2.546 45 N HA 0.331 5.072 4.740 0.002 0.000 0.238 45 N C -1.178 174.356 175.510 0.040 0.000 0.984 45 N CA -2.101 50.962 53.050 0.022 0.000 0.935 45 N CB 2.131 40.623 38.487 0.009 0.000 1.122 45 N HN 0.160 nan 8.380 nan 0.000 0.510 46 P HA -0.148 nan 4.420 nan 0.000 0.218 46 P C 0.405 177.755 177.300 0.084 0.000 1.149 46 P CA 1.255 64.448 63.100 0.155 0.000 0.817 46 P CB 0.375 32.206 31.700 0.219 0.000 0.785 47 E N -0.007 120.215 120.200 0.037 0.000 2.077 47 E HA -0.213 4.138 4.350 0.002 0.000 0.193 47 E C 2.134 178.691 176.600 -0.071 0.000 0.989 47 E CA 1.074 57.458 56.400 -0.027 0.000 0.800 47 E CB -0.272 29.423 29.700 -0.010 0.000 0.746 47 E HN 0.222 nan 8.360 nan 0.000 0.452 48 E N 0.441 120.616 120.200 -0.041 0.000 2.072 48 E HA -0.116 4.235 4.350 0.002 0.000 0.191 48 E C 2.038 178.593 176.600 -0.076 0.000 0.985 48 E CA 1.373 57.743 56.400 -0.050 0.000 0.801 48 E CB -0.571 29.113 29.700 -0.026 0.000 0.750 48 E HN 0.246 nan 8.360 nan 0.000 0.452 49 G N 0.311 109.075 108.800 -0.060 0.000 2.513 49 G HA2 -0.308 3.653 3.960 0.002 0.000 0.219 49 G HA3 -0.308 3.653 3.960 0.002 0.000 0.219 49 G C 1.729 176.495 174.900 -0.224 0.000 1.160 49 G CA 1.365 46.419 45.100 -0.076 0.000 0.767 49 G HN 0.277 nan 8.290 nan 0.000 0.571 50 V N 0.549 120.225 119.914 -0.396 0.000 2.295 50 V HA -0.176 3.945 4.120 0.002 0.000 0.246 50 V C 2.801 178.728 176.094 -0.278 0.000 1.049 50 V CA 2.241 64.212 62.300 -0.549 0.000 1.024 50 V CB -0.502 30.958 31.823 -0.604 0.000 0.648 50 V HN 0.418 nan 8.190 nan 0.000 0.447 51 R N -0.187 120.202 120.500 -0.185 0.000 2.083 51 R HA -0.163 4.178 4.340 0.002 0.000 0.237 51 R C 2.272 178.512 176.300 -0.100 0.000 1.137 51 R CA 1.987 58.017 56.100 -0.116 0.000 0.951 51 R CB -0.362 29.890 30.300 -0.080 0.000 0.851 51 R HN 0.472 nan 8.270 nan 0.000 0.434 52 I N 0.434 120.943 120.570 -0.102 0.000 2.208 52 I HA -0.316 3.855 4.170 0.002 0.000 0.245 52 I C 2.323 178.374 176.117 -0.110 0.000 1.097 52 I CA 1.472 62.719 61.300 -0.089 0.000 1.363 52 I CB -0.110 37.838 38.000 -0.087 0.000 1.051 52 I HN 0.267 nan 8.210 nan 0.000 0.413 53 M N -0.347 119.170 119.600 -0.139 0.000 2.476 53 M HA -0.082 4.399 4.480 0.002 0.000 0.262 53 M C 1.492 177.735 176.300 -0.095 0.000 1.079 53 M CA 1.500 56.720 55.300 -0.133 0.000 1.104 53 M CB -0.305 32.217 32.600 -0.130 0.000 1.409 53 M HN 0.360 nan 8.290 nan 0.000 0.467 54 T N -4.172 110.328 114.554 -0.090 0.000 3.145 54 T HA 0.201 4.552 4.350 0.002 0.000 0.281 54 T C 0.290 174.967 174.700 -0.038 0.000 1.003 54 T CA -0.412 61.653 62.100 -0.059 0.000 0.901 54 T CB -0.024 68.800 68.868 -0.073 0.000 1.112 54 T HN -0.054 nan 8.240 nan 0.000 0.535 55 T N 2.898 117.430 114.554 -0.036 0.000 2.779 55 T HA 0.344 4.695 4.350 0.002 0.000 0.280 55 T C 0.733 175.432 174.700 -0.001 0.000 0.987 55 T CA -0.739 61.350 62.100 -0.018 0.000 0.966 55 T CB 1.494 70.351 68.868 -0.019 0.000 0.933 55 T HN 0.016 nan 8.240 nan 0.000 0.442 56 N N 2.477 121.177 118.700 0.000 0.000 2.149 56 N HA -0.092 4.649 4.740 0.002 0.000 0.188 56 N C 1.749 177.278 175.510 0.033 0.000 1.019 56 N CA 1.071 54.123 53.050 0.003 0.000 0.857 56 N CB -0.180 38.291 38.487 -0.027 0.000 0.997 56 N HN 0.731 nan 8.380 nan 0.000 0.426 57 A N -0.443 122.402 122.820 0.042 0.000 2.275 57 A HA 0.257 4.578 4.320 0.002 0.000 0.212 57 A C 1.548 179.202 177.584 0.117 0.000 1.201 57 A CA 0.108 52.203 52.037 0.096 0.000 0.843 57 A CB 0.030 19.078 19.000 0.079 0.000 0.873 57 A HN 0.099 nan 8.150 nan 0.000 0.492 58 L N -2.402 118.871 121.223 0.084 0.000 2.613 58 L HA 0.333 4.674 4.340 0.002 0.000 0.200 58 L C 2.514 179.445 176.870 0.101 0.000 1.467 58 L CA 0.408 55.297 54.840 0.080 0.000 2.933 58 L CB -0.856 41.217 42.059 0.024 0.000 2.750 58 L HN 0.236 nan 8.230 nan 0.000 0.990 59 G N -0.858 107.926 108.800 -0.028 0.000 2.394 59 G HA2 -0.255 3.706 3.960 0.002 0.000 0.215 59 G HA3 -0.255 3.706 3.960 0.002 0.000 0.215 59 G C 0.718 175.600 174.900 -0.031 0.000 1.165 59 G CA 0.852 45.831 45.100 -0.202 0.000 0.784 59 G HN 0.623 nan 8.290 nan 0.000 0.535 60 N N -1.365 117.335 118.700 0.000 0.000 2.708 60 N HA -0.209 4.532 4.740 0.002 0.000 0.249 60 N C 1.184 176.690 175.510 -0.006 0.000 1.097 60 N CA 0.739 53.804 53.050 0.025 0.000 0.710 60 N CB -1.628 36.907 38.487 0.080 0.000 1.032 60 N HN 0.306 nan 8.380 nan 0.000 0.551 61 C N -1.490 117.769 119.300 -0.068 0.000 2.425 61 C HA -0.098 4.363 4.460 0.002 0.000 0.277 61 C C 2.578 177.514 174.990 -0.090 0.000 1.280 61 C CA 0.882 59.830 59.018 -0.118 0.000 1.744 61 C CB -1.478 26.201 27.740 -0.102 0.000 1.989 61 C HN 0.624 nan 8.230 nan 0.000 0.491 62 V N 0.214 120.118 119.914 -0.017 0.000 3.241 62 V HA 0.075 4.196 4.120 0.002 0.000 0.269 62 V C 2.282 178.398 176.094 0.036 0.000 1.151 62 V CA 1.673 63.991 62.300 0.030 0.000 1.158 62 V CB -1.461 30.384 31.823 0.036 0.000 0.764 62 V HN 0.414 nan 8.190 nan 0.000 0.508 63 A N -0.597 122.228 122.820 0.008 0.000 1.969 63 A HA -0.130 4.191 4.320 0.002 0.000 0.218 63 A C 2.175 179.778 177.584 0.031 0.000 1.169 63 A CA 2.154 54.205 52.037 0.023 0.000 0.635 63 A CB -0.823 18.181 19.000 0.007 0.000 0.810 63 A HN 0.677 nan 8.150 nan 0.000 0.445 64 C N -2.041 117.245 119.300 -0.024 0.000 2.800 64 C HA 0.335 4.796 4.460 0.002 0.000 0.379 64 C C 0.348 175.444 174.990 0.176 0.000 1.304 64 C CA -0.473 58.556 59.018 0.018 0.000 1.960 64 C CB -0.650 27.016 27.740 -0.124 0.000 2.599 64 C HN 0.562 nan 8.230 nan 0.000 0.578 65 H N 0.875 119.980 119.070 0.060 0.000 2.495 65 H HA 0.467 5.024 4.556 0.002 0.000 0.348 65 H C -0.429 174.932 175.328 0.056 0.000 1.113 65 H CA -0.254 55.829 56.048 0.058 0.000 1.195 65 H CB 0.438 30.234 29.762 0.057 0.000 1.521 65 H HN 0.390 nan 8.280 nan 0.000 0.509 66 Q N 1.643 121.550 119.800 0.178 0.000 2.354 66 Q HA 0.426 4.767 4.340 0.002 0.000 0.244 66 Q C -0.126 175.944 176.000 0.116 0.000 0.969 66 Q CA -0.051 55.821 55.803 0.115 0.000 0.885 66 Q CB 1.176 29.960 28.738 0.076 0.000 1.241 66 Q HN 0.518 nan 8.270 nan 0.000 0.461 67 I N 1.365 121.994 120.570 0.098 0.000 2.521 67 I HA 0.191 4.362 4.170 0.002 0.000 0.277 67 I C 1.006 177.173 176.117 0.083 0.000 1.054 67 I CA -0.387 60.979 61.300 0.109 0.000 1.117 67 I CB 1.336 39.421 38.000 0.142 0.000 1.217 67 I HN 0.871 nan 8.210 nan 0.000 0.469 68 G N 3.607 112.446 108.800 0.066 0.000 2.450 68 G HA2 -0.249 3.712 3.960 0.002 0.000 0.220 68 G HA3 -0.249 3.712 3.960 0.002 0.000 0.220 68 G C 1.577 176.510 174.900 0.056 0.000 1.130 68 G CA 1.070 46.198 45.100 0.048 0.000 0.760 68 G HN 0.688 nan 8.290 nan 0.000 0.557 69 A N -0.551 122.319 122.820 0.083 0.000 2.125 69 A HA 0.253 4.574 4.320 0.002 0.000 0.219 69 A C 0.792 178.442 177.584 0.110 0.000 1.156 69 A CA 0.671 52.770 52.037 0.104 0.000 0.671 69 A CB -0.024 19.066 19.000 0.150 0.000 0.794 69 A HN 0.246 nan 8.150 nan 0.000 0.459 70 L N 0.582 121.859 121.223 0.090 0.000 2.435 70 L HA 0.312 4.653 4.340 0.002 0.000 0.253 70 L C -1.710 175.172 176.870 0.020 0.000 1.087 70 L CA -1.889 52.980 54.840 0.047 0.000 0.950 70 L CB 1.102 43.176 42.059 0.025 0.000 1.304 70 L HN 0.080 nan 8.230 nan 0.000 0.453 71 P HA -0.047 nan 4.420 nan 0.000 0.229 71 P C 0.266 177.552 177.300 -0.024 0.000 1.160 71 P CA 0.776 63.873 63.100 -0.005 0.000 0.777 71 P CB 0.646 32.345 31.700 -0.003 0.000 0.814 72 D N -0.120 120.266 120.400 -0.023 0.000 2.339 72 D HA 0.003 4.644 4.640 0.002 0.000 0.217 72 D C 0.769 177.043 176.300 -0.044 0.000 1.050 72 D CA 0.182 54.161 54.000 -0.036 0.000 0.856 72 D CB 0.188 40.971 40.800 -0.028 0.000 0.922 72 D HN 0.120 nan 8.370 nan 0.000 0.518 73 V N 0.919 120.811 119.914 -0.036 0.000 2.508 73 V HA 0.216 4.337 4.120 0.002 0.000 0.281 73 V C 0.104 176.163 176.094 -0.059 0.000 1.041 73 V CA -0.670 61.611 62.300 -0.032 0.000 1.016 73 V CB 0.848 32.663 31.823 -0.013 0.000 0.984 73 V HN 0.080 nan 8.190 nan 0.000 0.478 74 E N 4.992 125.148 120.200 -0.073 0.000 2.250 74 E HA 0.477 4.828 4.350 0.002 0.000 0.269 74 E C -0.474 176.082 176.600 -0.073 0.000 1.018 74 E CA -0.892 55.380 56.400 -0.214 0.000 0.873 74 E CB 0.713 30.216 29.700 -0.327 0.000 1.134 74 E HN 0.735 nan 8.360 nan 0.000 0.403 75 F N -0.771 119.185 119.950 0.010 0.000 2.943 75 F HA -0.173 4.355 4.527 0.002 0.000 0.258 75 F C -1.738 174.074 175.800 0.019 0.000 0.995 75 F CA -0.001 58.007 58.000 0.013 0.000 0.896 75 F CB -1.514 37.490 39.000 0.007 0.000 0.821 75 F HN 0.466 nan 8.300 nan 0.000 0.828 76 P HA 0.239 nan 4.420 nan 0.000 0.271 76 P C 0.713 178.085 177.300 0.121 0.000 1.216 76 P CA 0.356 63.520 63.100 0.106 0.000 0.776 76 P CB 0.917 32.661 31.700 0.073 0.000 0.881 77 G N 0.781 109.650 108.800 0.116 0.000 2.616 77 G HA2 0.423 4.384 3.960 0.002 0.000 0.268 77 G HA3 0.423 4.384 3.960 0.002 0.000 0.268 77 G C 0.348 175.321 174.900 0.121 0.000 1.213 77 G CA -0.276 44.893 45.100 0.117 0.000 0.926 77 G HN 0.574 nan 8.290 nan 0.000 0.523 78 T N -1.615 113.009 114.554 0.116 0.000 3.288 78 T HA 0.233 4.584 4.350 0.002 0.000 0.293 78 T C 1.494 176.264 174.700 0.116 0.000 1.008 78 T CA -0.350 61.813 62.100 0.105 0.000 0.929 78 T CB 0.073 68.988 68.868 0.078 0.000 1.152 78 T HN 0.220 nan 8.240 nan 0.000 0.517 79 I N 1.785 122.449 120.570 0.156 0.000 2.252 79 I HA 0.248 4.419 4.170 0.002 0.000 0.245 79 I C 1.473 177.701 176.117 0.186 0.000 1.102 79 I CA 0.653 62.066 61.300 0.188 0.000 1.385 79 I CB -1.087 37.075 38.000 0.270 0.000 1.064 79 I HN 0.544 nan 8.210 nan 0.000 0.414 80 A N 0.079 123.035 122.820 0.226 0.000 2.527 80 A HA 0.692 5.013 4.320 0.002 0.000 0.293 80 A C -2.538 175.075 177.584 0.049 0.000 1.117 80 A CA -1.232 50.900 52.037 0.159 0.000 0.723 80 A CB 0.777 19.945 19.000 0.281 0.000 1.313 80 A HN -0.094 nan 8.150 nan 0.000 0.411 81 P HA 0.264 nan 4.420 nan 0.000 0.268 81 P C -2.449 174.766 177.300 -0.142 0.000 1.208 81 P CA -0.424 62.634 63.100 -0.070 0.000 0.777 81 P CB -0.378 31.286 31.700 -0.061 0.000 0.875 82 P HA 0.037 nan 4.420 nan 0.000 0.269 82 P C 0.593 177.856 177.300 -0.061 0.000 1.217 82 P CA 0.309 63.392 63.100 -0.028 0.000 0.783 82 P CB 0.323 32.029 31.700 0.011 0.000 0.898 83 L N 0.115 121.337 121.223 -0.003 0.000 2.509 83 L HA 0.030 4.371 4.340 0.002 0.000 0.222 83 L C 0.092 176.991 176.870 0.047 0.000 1.123 83 L CA 0.407 55.266 54.840 0.032 0.000 0.856 83 L CB -0.603 41.533 42.059 0.128 0.000 0.985 83 L HN 0.386 nan 8.230 nan 0.000 0.456 84 D N 0.432 120.854 120.400 0.037 0.000 2.488 84 D HA 0.284 4.925 4.640 0.002 0.000 0.238 84 D C 1.216 177.522 176.300 0.011 0.000 1.138 84 D CA 1.186 55.198 54.000 0.020 0.000 0.873 84 D CB 0.621 41.433 40.800 0.020 0.000 1.183 84 D HN 0.225 nan 8.370 nan 0.000 0.458 85 G N 1.464 110.262 108.800 -0.003 0.000 2.176 85 G HA2 -0.331 3.630 3.960 0.002 0.000 0.253 85 G HA3 -0.331 3.630 3.960 0.002 0.000 0.253 85 G C 1.195 176.111 174.900 0.026 0.000 0.979 85 G CA 0.403 45.500 45.100 -0.004 0.000 0.641 85 G HN 0.705 nan 8.290 nan 0.000 0.530 86 A N 0.381 123.245 122.820 0.074 0.000 2.067 86 A HA 0.373 4.694 4.320 0.002 0.000 0.219 86 A C 2.671 180.369 177.584 0.189 0.000 1.158 86 A CA 2.047 54.208 52.037 0.207 0.000 0.661 86 A CB -0.756 18.396 19.000 0.253 0.000 0.801 86 A HN 1.596 nan 8.150 nan 0.000 0.452 87 G N -0.454 108.384 108.800 0.063 0.000 2.470 87 G HA2 -0.182 3.779 3.960 0.002 0.000 0.220 87 G HA3 -0.182 3.779 3.960 0.002 0.000 0.220 87 G C 1.046 175.959 174.900 0.022 0.000 1.121 87 G CA 1.115 46.233 45.100 0.029 0.000 0.766 87 G HN 0.516 nan 8.290 nan 0.000 0.553 88 D N 0.084 120.482 120.400 -0.002 0.000 2.240 88 D HA 0.033 4.675 4.640 0.002 0.000 0.206 88 D C 2.561 178.806 176.300 -0.092 0.000 0.963 88 D CA 0.244 54.221 54.000 -0.038 0.000 0.863 88 D CB 0.030 40.801 40.800 -0.049 0.000 0.973 88 D HN 0.277 nan 8.370 nan 0.000 0.501 89 R N -0.690 119.724 120.500 -0.143 0.000 2.200 89 R HA 0.057 4.398 4.340 0.002 0.000 0.208 89 R C 0.127 176.027 176.300 -0.666 0.000 1.033 89 R CA 0.494 56.326 56.100 -0.446 0.000 1.000 89 R CB 0.348 30.303 30.300 -0.576 0.000 0.906 89 R HN 0.118 nan 8.270 nan 0.000 0.462 90 W N 0.128 121.437 121.300 0.015 0.000 3.032 90 W HA 0.232 4.893 4.660 0.002 0.000 0.335 90 W C -0.028 176.493 176.519 0.004 0.000 1.154 90 W CA -1.034 56.321 57.345 0.017 0.000 1.204 90 W CB 0.926 30.406 29.460 0.033 0.000 1.416 90 W HN -0.198 nan 8.180 nan 0.000 0.521 91 T N -2.461 112.244 114.554 0.252 0.000 2.828 91 T HA 0.098 4.449 4.350 0.002 0.000 0.290 91 T C 1.032 175.809 174.700 0.128 0.000 1.019 91 T CA -0.168 62.015 62.100 0.139 0.000 1.031 91 T CB 1.548 70.475 68.868 0.098 0.000 1.001 91 T HN 0.713 nan 8.240 nan 0.000 0.531 92 E N 0.942 121.185 120.200 0.071 0.000 2.108 92 E HA -0.303 4.049 4.350 0.002 0.000 0.203 92 E C 2.225 178.842 176.600 0.028 0.000 1.022 92 E CA 1.676 58.100 56.400 0.040 0.000 0.823 92 E CB -0.640 29.071 29.700 0.018 0.000 0.744 92 E HN 0.829 nan 8.360 nan 0.000 0.456 93 A N 0.407 123.245 122.820 0.030 0.000 1.930 93 A HA -0.216 4.105 4.320 0.002 0.000 0.217 93 A C 2.069 179.661 177.584 0.014 0.000 1.175 93 A CA 1.586 53.629 52.037 0.010 0.000 0.627 93 A CB -0.474 18.533 19.000 0.011 0.000 0.815 93 A HN 0.369 nan 8.150 nan 0.000 0.443 94 Q N -0.407 119.430 119.800 0.061 0.000 2.084 94 Q HA -0.097 4.244 4.340 0.002 0.000 0.202 94 Q C 2.051 177.998 176.000 -0.090 0.000 0.978 94 Q CA 1.479 57.306 55.803 0.040 0.000 0.844 94 Q CB -0.334 28.556 28.738 0.254 0.000 0.898 94 Q HN 0.678 nan 8.270 nan 0.000 0.426 95 L N 0.151 121.351 121.223 -0.039 0.000 2.083 95 L HA -0.188 4.153 4.340 0.002 0.000 0.209 95 L C 2.656 179.487 176.870 -0.066 0.000 1.083 95 L CA 1.147 55.933 54.840 -0.090 0.000 0.752 95 L CB -0.413 41.645 42.059 -0.002 0.000 0.899 95 L HN 0.196 nan 8.230 nan 0.000 0.433 96 R N 0.414 120.889 120.500 -0.042 0.000 2.073 96 R HA -0.151 4.190 4.340 0.002 0.000 0.234 96 R C 2.247 178.536 176.300 -0.018 0.000 1.134 96 R CA 1.662 57.734 56.100 -0.047 0.000 0.952 96 R CB -0.553 29.706 30.300 -0.068 0.000 0.850 96 R HN 0.359 nan 8.270 nan 0.000 0.433 97 G N 0.800 109.598 108.800 -0.004 0.000 2.432 97 G HA2 -0.202 3.759 3.960 0.002 0.000 0.219 97 G HA3 -0.202 3.759 3.960 0.002 0.000 0.219 97 G C 1.473 176.456 174.900 0.138 0.000 1.135 97 G CA 0.764 45.942 45.100 0.130 0.000 0.767 97 G HN 0.296 nan 8.290 nan 0.000 0.550 98 I N 0.263 120.818 120.570 -0.024 0.000 2.286 98 I HA -0.126 4.045 4.170 0.002 0.000 0.245 98 I C 2.747 178.914 176.117 0.084 0.000 1.104 98 I CA 0.435 61.712 61.300 -0.039 0.000 1.397 98 I CB -0.129 37.739 38.000 -0.220 0.000 1.072 98 I HN 0.025 nan 8.210 nan 0.000 0.417 99 V N 1.008 120.958 119.914 0.060 0.000 2.295 99 V HA -0.284 3.837 4.120 0.002 0.000 0.246 99 V C 2.686 178.916 176.094 0.227 0.000 1.049 99 V CA 2.032 64.392 62.300 0.100 0.000 1.024 99 V CB -1.095 30.723 31.823 -0.009 0.000 0.648 99 V HN 0.481 nan 8.190 nan 0.000 0.447 100 A N -0.339 122.601 122.820 0.199 0.000 1.873 100 A HA -0.112 4.209 4.320 0.002 0.000 0.215 100 A C 1.374 179.174 177.584 0.360 0.000 1.186 100 A CA 1.952 54.171 52.037 0.303 0.000 0.616 100 A CB -0.225 18.931 19.000 0.261 0.000 0.823 100 A HN 0.566 nan 8.150 nan 0.000 0.442 101 N N -2.510 116.370 118.700 0.299 0.000 2.875 101 N HA 0.374 5.115 4.740 0.002 0.000 0.253 101 N C 0.020 175.552 175.510 0.037 0.000 1.296 101 N CA 0.411 53.538 53.050 0.128 0.000 0.816 101 N CB 0.909 39.384 38.487 -0.020 0.000 1.504 101 N HN 0.112 nan 8.380 nan 0.000 0.582 102 A N 2.640 125.518 122.820 0.095 0.000 2.067 102 A HA -0.058 4.264 4.320 0.002 0.000 0.219 102 A C 1.714 179.356 177.584 0.096 0.000 1.158 102 A CA 1.170 53.283 52.037 0.127 0.000 0.661 102 A CB -0.056 19.091 19.000 0.245 0.000 0.801 102 A HN 0.594 nan 8.150 nan 0.000 0.452 103 K N -0.479 119.945 120.400 0.040 0.000 2.360 103 K HA -0.017 4.304 4.320 0.002 0.000 0.201 103 K C 1.491 178.046 176.600 -0.075 0.000 1.046 103 K CA 1.078 57.372 56.287 0.012 0.000 0.940 103 K CB -0.140 32.353 32.500 -0.012 0.000 0.748 103 K HN 0.383 nan 8.250 nan 0.000 0.465 104 M N -0.397 119.095 119.600 -0.180 0.000 2.556 104 M HA 0.039 4.520 4.480 0.002 0.000 0.245 104 M C 1.096 177.290 176.300 -0.178 0.000 1.128 104 M CA 1.142 56.300 55.300 -0.236 0.000 1.069 104 M CB -0.128 32.176 32.600 -0.494 0.000 1.469 104 M HN 0.017 nan 8.290 nan 0.000 0.494 105 T N -0.767 113.642 114.554 -0.242 0.000 3.071 105 T HA 0.201 4.552 4.350 0.002 0.000 0.239 105 T C 0.046 174.451 174.700 -0.492 0.000 0.997 105 T CA 0.399 62.219 62.100 -0.466 0.000 1.134 105 T CB 0.227 68.597 68.868 -0.830 0.000 0.928 105 T HN 0.139 nan 8.240 nan 0.000 0.453 106 F N 2.392 122.353 119.950 0.018 0.000 2.359 106 F HA 0.436 4.964 4.527 0.001 0.000 0.369 106 F C 0.183 176.002 175.800 0.032 0.000 1.084 106 F CA -1.301 56.726 58.000 0.045 0.000 1.096 106 F CB 0.720 39.758 39.000 0.063 0.000 1.335 106 F HN -0.020 nan 8.300 nan 0.000 0.457 107 E N 2.021 122.317 120.200 0.161 0.000 2.465 107 E HA 0.286 4.637 4.350 0.002 0.000 0.260 107 E C 1.280 177.947 176.600 0.111 0.000 0.980 107 E CA 0.968 57.425 56.400 0.096 0.000 0.927 107 E CB 0.558 30.295 29.700 0.062 0.000 0.934 107 E HN 0.946 nan 8.360 nan 0.000 0.459 108 G N 3.371 112.223 108.800 0.088 0.000 2.166 108 G HA2 -0.327 3.634 3.960 0.002 0.000 0.260 108 G HA3 -0.327 3.634 3.960 0.002 0.000 0.260 108 G C 0.443 175.414 174.900 0.118 0.000 0.986 108 G CA 0.624 45.777 45.100 0.088 0.000 0.683 108 G HN 0.701 nan 8.290 nan 0.000 0.527 109 T N -1.017 113.626 114.554 0.147 0.000 2.903 109 T HA 0.307 4.658 4.350 0.002 0.000 0.314 109 T C 1.305 176.120 174.700 0.192 0.000 1.078 109 T CA 0.514 62.713 62.100 0.165 0.000 1.114 109 T CB 0.229 69.207 68.868 0.184 0.000 0.987 109 T HN 0.703 nan 8.240 nan 0.000 0.548 110 F N 4.000 123.966 119.950 0.027 0.000 2.325 110 F HA 0.240 4.768 4.527 0.002 0.000 0.299 110 F C 1.205 177.014 175.800 0.014 0.000 1.090 110 F CA 0.349 58.358 58.000 0.016 0.000 1.392 110 F CB -0.530 38.478 39.000 0.013 0.000 1.053 110 F HN 0.621 nan 8.300 nan 0.000 0.521 111 M N 4.036 123.611 119.600 -0.040 0.000 2.327 111 M HA 0.128 4.609 4.480 0.002 0.000 0.353 111 M C -2.249 173.978 176.300 -0.122 0.000 1.539 111 M CA -1.536 53.696 55.300 -0.113 0.000 1.039 111 M CB 0.208 32.839 32.600 0.052 0.000 1.967 111 M HN -0.127 nan 8.290 nan 0.000 0.459 112 P HA 0.236 nan 4.420 nan 0.000 0.276 112 P C -1.531 175.559 177.300 -0.350 0.000 1.252 112 P CA -0.497 62.406 63.100 -0.329 0.000 0.802 112 P CB 0.658 32.055 31.700 -0.503 0.000 1.035 113 A N 1.338 124.015 122.820 -0.238 0.000 2.320 113 A HA 0.381 4.702 4.320 0.002 0.000 0.287 113 A C 0.287 177.767 177.584 -0.173 0.000 1.181 113 A CA -0.452 51.540 52.037 -0.075 0.000 0.831 113 A CB -0.690 18.334 19.000 0.042 0.000 1.102 113 A HN 0.444 nan 8.150 nan 0.000 0.513 114 F N 0.624 120.641 119.950 0.112 0.000 2.789 114 F HA 0.119 4.647 4.527 0.002 0.000 0.300 114 F C 0.445 176.384 175.800 0.232 0.000 1.132 114 F CA 0.775 58.849 58.000 0.123 0.000 1.404 114 F CB 0.274 39.326 39.000 0.087 0.000 1.114 114 F HN 0.673 nan 8.300 nan 0.000 0.584 115 Y N 1.297 121.715 120.300 0.196 0.000 2.473 115 Y HA 0.389 4.940 4.550 0.002 0.000 0.345 115 Y C -0.409 175.574 175.900 0.138 0.000 0.932 115 Y CA -1.162 57.032 58.100 0.156 0.000 1.124 115 Y CB -0.073 38.479 38.460 0.154 0.000 1.162 115 Y HN -0.197 nan 8.280 nan 0.000 0.629 116 K N 0.773 121.218 120.400 0.075 0.000 2.468 116 K HA 0.575 4.896 4.320 0.002 0.000 0.252 116 K C -0.264 176.409 176.600 0.122 0.000 0.932 116 K CA -0.411 55.917 56.287 0.068 0.000 0.794 116 K CB 1.648 34.241 32.500 0.154 0.000 1.241 116 K HN 0.106 nan 8.250 nan 0.000 0.428 117 V N -1.405 118.509 119.914 0.000 0.000 3.451 117 V HA 0.327 4.448 4.120 0.002 0.000 0.288 117 V C -0.388 175.692 176.094 -0.023 0.000 1.502 117 V CA 0.264 62.593 62.300 0.048 0.000 1.026 117 V CB 0.048 31.837 31.823 -0.057 0.000 0.840 117 V HN 0.840 nan 8.190 nan 0.000 0.437 118 D N -1.189 118.970 120.400 -0.401 0.000 2.692 118 D HA 0.534 5.175 4.640 0.002 0.000 0.303 118 D C 0.675 176.398 176.300 -0.962 0.000 1.278 118 D CA -0.015 53.646 54.000 -0.565 0.000 0.852 118 D CB 0.877 41.531 40.800 -0.245 0.000 1.375 118 D HN 1.040 nan 8.370 nan 0.000 0.453 119 G N -0.960 107.467 108.800 -0.621 0.000 2.142 119 G HA2 -0.144 3.817 3.960 0.002 0.000 0.225 119 G HA3 -0.144 3.817 3.960 0.002 0.000 0.225 119 G C -0.408 174.228 174.900 -0.440 0.000 1.015 119 G CA 0.104 44.924 45.100 -0.466 0.000 0.716 119 G HN 0.369 nan 8.290 nan 0.000 0.508 120 F N -0.792 119.132 119.950 -0.042 0.000 2.450 120 F HA 0.649 5.178 4.527 0.002 0.000 0.328 120 F C 0.815 176.594 175.800 -0.034 0.000 1.068 120 F CA -1.424 56.550 58.000 -0.043 0.000 1.007 120 F CB 1.761 40.727 39.000 -0.056 0.000 1.251 120 F HN -0.045 nan 8.300 nan 0.000 0.492 121 V N 1.827 121.857 119.914 0.193 0.000 2.383 121 V HA 0.350 4.471 4.120 0.002 0.000 0.275 121 V C -0.048 176.087 176.094 0.070 0.000 1.036 121 V CA -1.115 61.241 62.300 0.094 0.000 0.889 121 V CB 0.889 32.749 31.823 0.062 0.000 0.985 121 V HN 0.714 nan 8.190 nan 0.000 0.459 122 R N 2.411 122.940 120.500 0.049 0.000 3.146 122 R HA -0.116 4.225 4.340 0.002 0.000 0.250 122 R C -2.235 174.073 176.300 0.013 0.000 0.912 122 R CA -0.004 56.110 56.100 0.023 0.000 0.633 122 R CB -1.454 28.850 30.300 0.007 0.000 1.180 122 R HN 0.625 nan 8.270 nan 0.000 0.464 123 P HA 0.062 nan 4.420 nan 0.000 0.265 123 P C 0.475 177.750 177.300 -0.042 0.000 1.193 123 P CA 0.379 63.493 63.100 0.024 0.000 0.765 123 P CB 0.968 32.752 31.700 0.140 0.000 0.823 124 G N 1.304 110.033 108.800 -0.118 0.000 2.471 124 G HA2 0.352 4.313 3.960 0.002 0.000 0.332 124 G HA3 0.352 4.313 3.960 0.002 0.000 0.332 124 G C -1.106 173.715 174.900 -0.131 0.000 1.176 124 G CA -0.400 44.628 45.100 -0.121 0.000 0.949 124 G HN 0.467 nan 8.290 nan 0.000 0.488 125 D N -0.076 120.262 120.400 -0.104 0.000 2.456 125 D HA 0.472 5.113 4.640 0.002 0.000 0.219 125 D C 1.258 177.481 176.300 -0.128 0.000 1.126 125 D CA 0.979 54.923 54.000 -0.093 0.000 0.890 125 D CB 0.156 40.927 40.800 -0.049 0.000 1.025 125 D HN 0.875 nan 8.370 nan 0.000 0.511 126 G N 3.323 111.997 108.800 -0.210 0.000 2.611 126 G HA2 -0.339 3.622 3.960 0.002 0.000 0.301 126 G HA3 -0.339 3.622 3.960 0.002 0.000 0.301 126 G C 0.537 175.142 174.900 -0.492 0.000 1.233 126 G CA 0.476 45.384 45.100 -0.321 0.000 0.993 126 G HN 0.506 nan 8.290 nan 0.000 0.553 127 F N 2.080 122.009 119.950 -0.035 0.000 2.684 127 F HA 0.354 4.882 4.527 0.002 0.000 0.298 127 F C 2.388 178.172 175.800 -0.026 0.000 1.120 127 F CA 0.756 58.735 58.000 -0.034 0.000 1.332 127 F CB 0.767 39.749 39.000 -0.029 0.000 0.986 127 F HN 0.435 nan 8.300 nan 0.000 0.524 128 S N -0.529 115.213 115.700 0.070 0.000 2.453 128 S HA 0.099 4.570 4.470 0.002 0.000 0.231 128 S C 2.089 176.708 174.600 0.032 0.000 1.005 128 S CA 0.827 59.056 58.200 0.048 0.000 0.949 128 S CB -0.368 62.843 63.200 0.018 0.000 0.774 128 S HN 0.588 nan 8.310 nan 0.000 0.510 129 G N 0.992 109.803 108.800 0.017 0.000 2.184 129 G HA2 -0.232 3.730 3.960 0.002 0.000 0.264 129 G HA3 -0.232 3.730 3.960 0.002 0.000 0.264 129 G C 0.036 174.932 174.900 -0.006 0.000 0.975 129 G CA 0.498 45.602 45.100 0.007 0.000 0.642 129 G HN 0.568 nan 8.290 nan 0.000 0.536 130 K N 0.429 120.822 120.400 -0.012 0.000 2.106 130 K HA 0.758 5.079 4.320 0.002 0.000 0.246 130 K C 0.634 177.220 176.600 -0.023 0.000 0.987 130 K CA -0.055 56.224 56.287 -0.013 0.000 0.904 130 K CB 1.268 33.764 32.500 -0.008 0.000 1.071 130 K HN 0.690 nan 8.250 nan 0.000 0.453 131 A N 0.792 123.603 122.820 -0.016 0.000 2.511 131 A HA 0.414 4.735 4.320 0.002 0.000 0.242 131 A C 0.479 178.052 177.584 -0.019 0.000 1.069 131 A CA 0.318 52.346 52.037 -0.015 0.000 0.763 131 A CB -0.173 18.823 19.000 -0.007 0.000 1.001 131 A HN 0.655 nan 8.150 nan 0.000 0.498 132 G N 0.730 109.517 108.800 -0.022 0.000 2.416 132 G HA2 0.617 4.578 3.960 0.002 0.000 0.324 132 G HA3 0.617 4.578 3.960 0.002 0.000 0.324 132 G C -0.011 174.889 174.900 0.000 0.000 1.194 132 G CA 0.132 45.220 45.100 -0.019 0.000 0.922 132 G HN 1.376 nan 8.290 nan 0.000 0.467 133 A N 2.740 125.560 122.820 0.000 0.000 2.451 133 A HA 0.456 4.777 4.320 0.002 0.000 0.266 133 A C 0.531 178.122 177.584 0.012 0.000 1.119 133 A CA -0.204 51.836 52.037 0.005 0.000 0.786 133 A CB 0.142 19.141 19.000 -0.001 0.000 1.061 133 A HN 0.697 nan 8.150 nan 0.000 0.503 134 E N 2.786 122.998 120.200 0.019 0.000 2.366 134 E HA 0.299 4.650 4.350 0.002 0.000 0.266 134 E C -1.973 174.623 176.600 -0.007 0.000 1.051 134 E CA -1.363 55.047 56.400 0.017 0.000 0.884 134 E CB 0.373 30.077 29.700 0.007 0.000 1.006 134 E HN 0.567 nan 8.360 nan 0.000 0.417 135 P HA 0.114 nan 4.420 nan 0.000 0.276 135 P C -0.848 176.456 177.300 0.007 0.000 1.230 135 P CA -0.458 62.634 63.100 -0.012 0.000 0.776 135 P CB 0.517 32.196 31.700 -0.035 0.000 0.888 136 L N 2.202 123.451 121.223 0.042 0.000 2.453 136 L HA 0.346 4.687 4.340 0.002 0.000 0.261 136 L C 1.060 177.933 176.870 0.005 0.000 1.179 136 L CA -0.542 54.317 54.840 0.032 0.000 0.813 136 L CB -0.422 41.680 42.059 0.071 0.000 1.110 136 L HN 0.543 nan 8.230 nan 0.000 0.466 137 A N 4.194 127.009 122.820 -0.008 0.000 2.540 137 A HA 0.395 4.716 4.320 0.002 0.000 0.239 137 A C -2.071 175.510 177.584 -0.006 0.000 1.061 137 A CA -0.711 51.321 52.037 -0.009 0.000 0.758 137 A CB -1.015 17.984 19.000 -0.001 0.000 0.991 137 A HN 0.577 nan 8.150 nan 0.000 0.502 138 P HA 0.188 nan 4.420 nan 0.000 0.272 138 P C 0.719 178.064 177.300 0.076 0.000 1.230 138 P CA -0.312 62.801 63.100 0.022 0.000 0.788 138 P CB 0.604 32.294 31.700 -0.018 0.000 0.949 139 I N -0.016 120.611 120.570 0.094 0.000 2.226 139 I HA -0.148 4.023 4.170 0.002 0.000 0.245 139 I C 1.134 177.374 176.117 0.205 0.000 1.100 139 I CA 1.389 62.761 61.300 0.120 0.000 1.374 139 I CB -0.300 37.759 38.000 0.098 0.000 1.057 139 I HN 0.187 nan 8.210 nan 0.000 0.413 140 L N 1.270 122.662 121.223 0.283 0.000 2.334 140 L HA 0.304 4.645 4.340 0.002 0.000 0.276 140 L C 0.068 177.094 176.870 0.260 0.000 1.014 140 L CA -0.684 54.292 54.840 0.227 0.000 0.815 140 L CB 1.400 43.576 42.059 0.194 0.000 1.268 140 L HN 0.282 nan 8.230 nan 0.000 0.428 141 N N 1.392 120.201 118.700 0.181 0.000 2.347 141 N HA 0.195 4.936 4.740 0.002 0.000 0.253 141 N C 0.767 176.359 175.510 0.136 0.000 1.274 141 N CA -0.116 53.063 53.050 0.214 0.000 0.941 141 N CB 1.384 39.950 38.487 0.131 0.000 1.200 141 N HN 0.667 nan 8.380 nan 0.000 0.514 142 A N 0.021 122.907 122.820 0.110 0.000 1.898 142 A HA -0.228 4.093 4.320 0.002 0.000 0.216 142 A C 2.218 179.727 177.584 -0.125 0.000 1.181 142 A CA 1.553 53.490 52.037 -0.167 0.000 0.620 142 A CB -0.844 18.105 19.000 -0.084 0.000 0.819 142 A HN 0.801 nan 8.150 nan 0.000 0.442 143 Q N -0.151 119.625 119.800 -0.040 0.000 2.167 143 Q HA -0.138 4.203 4.340 0.002 0.000 0.202 143 Q C 2.069 178.047 176.000 -0.037 0.000 0.970 143 Q CA 1.953 57.735 55.803 -0.035 0.000 0.855 143 Q CB -0.412 28.320 28.738 -0.010 0.000 0.911 143 Q HN 0.754 nan 8.270 nan 0.000 0.438 144 Q N -0.528 119.258 119.800 -0.023 0.000 2.096 144 Q HA -0.145 4.196 4.340 0.002 0.000 0.204 144 Q C 1.848 177.816 176.000 -0.054 0.000 0.982 144 Q CA 1.404 57.192 55.803 -0.026 0.000 0.850 144 Q CB -0.114 28.624 28.738 0.001 0.000 0.901 144 Q HN 0.416 nan 8.270 nan 0.000 0.422 145 I N 1.086 121.608 120.570 -0.080 0.000 2.163 145 I HA -0.242 3.929 4.170 0.002 0.000 0.243 145 I C 2.107 178.171 176.117 -0.089 0.000 1.085 145 I CA 1.379 62.614 61.300 -0.108 0.000 1.347 145 I CB -1.088 36.793 38.000 -0.198 0.000 1.044 145 I HN 0.261 nan 8.210 nan 0.000 0.408 146 E N 0.899 121.045 120.200 -0.089 0.000 2.110 146 E HA -0.204 4.147 4.350 0.002 0.000 0.193 146 E C 1.766 178.350 176.600 -0.026 0.000 0.988 146 E CA 1.116 57.480 56.400 -0.060 0.000 0.804 146 E CB -0.282 29.383 29.700 -0.058 0.000 0.745 146 E HN 0.491 nan 8.360 nan 0.000 0.458 147 D N 0.232 120.619 120.400 -0.023 0.000 2.144 147 D HA -0.097 4.544 4.640 0.002 0.000 0.200 147 D C 2.123 178.438 176.300 0.024 0.000 0.978 147 D CA 0.580 54.579 54.000 -0.001 0.000 0.833 147 D CB -0.151 40.640 40.800 -0.014 0.000 0.961 147 D HN 0.008 nan 8.370 nan 0.000 0.470 148 V N 0.534 120.447 119.914 -0.003 0.000 2.307 148 V HA -0.183 3.938 4.120 0.002 0.000 0.245 148 V C 2.651 178.786 176.094 0.069 0.000 1.045 148 V CA 0.911 63.222 62.300 0.019 0.000 1.024 148 V CB -0.391 31.396 31.823 -0.060 0.000 0.651 148 V HN 0.048 nan 8.190 nan 0.000 0.449 149 V N 0.500 120.426 119.914 0.020 0.000 2.324 149 V HA -0.316 3.805 4.120 0.002 0.000 0.250 149 V C 2.711 178.827 176.094 0.037 0.000 1.060 149 V CA 2.220 64.531 62.300 0.019 0.000 1.042 149 V CB -1.155 30.660 31.823 -0.012 0.000 0.650 149 V HN 0.577 nan 8.190 nan 0.000 0.450 150 A N -0.934 121.915 122.820 0.047 0.000 1.972 150 A HA -0.224 4.097 4.320 0.002 0.000 0.219 150 A C 2.085 179.716 177.584 0.079 0.000 1.169 150 A CA 1.946 54.012 52.037 0.049 0.000 0.635 150 A CB -0.631 18.399 19.000 0.049 0.000 0.810 150 A HN 0.550 nan 8.150 nan 0.000 0.446 151 F N 0.384 120.328 119.950 -0.010 0.000 2.163 151 F HA -0.012 4.516 4.527 0.002 0.000 0.297 151 F C 1.817 177.623 175.800 0.009 0.000 1.094 151 F CA 1.308 59.306 58.000 -0.003 0.000 1.290 151 F CB -0.254 38.740 39.000 -0.010 0.000 1.017 151 F HN 0.120 nan 8.300 nan 0.000 0.483 152 L N -0.589 120.619 121.223 -0.025 0.000 2.131 152 L HA -0.219 4.122 4.340 0.002 0.000 0.210 152 L C 2.316 179.114 176.870 -0.118 0.000 1.092 152 L CA 0.793 55.585 54.840 -0.080 0.000 0.759 152 L CB -0.807 41.276 42.059 0.041 0.000 0.903 152 L HN 0.003 nan 8.230 nan 0.000 0.435 153 V N -0.131 119.735 119.914 -0.080 0.000 2.594 153 V HA -0.252 3.869 4.120 0.002 0.000 0.253 153 V C 2.623 178.650 176.094 -0.112 0.000 1.069 153 V CA 2.212 64.478 62.300 -0.057 0.000 1.082 153 V CB -0.866 30.943 31.823 -0.023 0.000 0.680 153 V HN 0.697 nan 8.190 nan 0.000 0.469 154 T N -2.307 112.118 114.554 -0.214 0.000 3.085 154 T HA 0.063 4.414 4.350 0.002 0.000 0.263 154 T C 0.803 175.353 174.700 -0.249 0.000 1.127 154 T CA 0.318 62.282 62.100 -0.226 0.000 1.103 154 T CB -0.425 68.289 68.868 -0.256 0.000 0.921 154 T HN 0.341 nan 8.240 nan 0.000 0.510 155 L N 1.862 122.912 121.223 -0.289 0.000 2.395 155 L HA 0.390 4.731 4.340 0.002 0.000 0.268 155 L C 0.163 176.973 176.870 -0.101 0.000 1.223 155 L CA -0.216 54.496 54.840 -0.214 0.000 1.093 155 L CB -0.162 41.773 42.059 -0.207 0.000 1.349 155 L HN 0.109 nan 8.230 nan 0.000 0.427 156 K N 2.155 122.505 120.400 -0.083 0.000 2.281 156 K HA 0.668 4.989 4.320 0.002 0.000 0.242 156 K C -0.512 176.065 176.600 -0.038 0.000 0.971 156 K CA -0.812 55.444 56.287 -0.051 0.000 0.834 156 K CB 1.972 34.444 32.500 -0.047 0.000 1.181 156 K HN 0.332 nan 8.250 nan 0.000 0.435 157 E N 0.000 120.182 120.200 -0.031 0.000 2.725 157 E HA 0.000 4.351 4.350 0.002 0.000 0.291 157 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 157 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440