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 1tta_1_B DATA FIRST_RESID 1 DATA SEQUENCE GPTGTGESKC PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS DATA SEQUENCE ESGELHGLTT EEEFVEGIYK VEIDTKSYWK ALGISPFHEH AEVVFTANDS DATA SEQUENCE GPRRYTIAAL LSPYSYSTTA VVTNPKE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.916 174.900 0.026 0.000 0.946 1 G CA 0.000 45.130 45.100 0.049 0.000 0.502 2 P HA 0.882 nan 4.420 nan 0.000 0.328 2 P C -0.495 176.809 177.300 0.007 0.000 1.288 2 P CA -0.609 62.492 63.100 0.001 0.000 0.786 2 P CB 1.822 33.507 31.700 -0.024 0.000 1.388 3 T N -3.314 111.224 114.554 -0.027 0.000 2.665 3 T HA 0.644 4.994 4.350 0.000 0.000 0.303 3 T C -0.535 174.123 174.700 -0.070 0.000 1.334 3 T CA -0.127 61.952 62.100 -0.035 0.000 1.011 3 T CB 0.805 69.656 68.868 -0.029 0.000 1.573 3 T HN 0.544 nan 8.240 nan 0.000 0.492 4 G N -0.269 108.483 108.800 -0.080 0.000 3.247 4 G HA2 0.513 4.473 3.960 0.000 0.000 0.199 4 G HA3 0.513 4.473 3.960 0.000 0.000 0.199 4 G C -0.640 174.189 174.900 -0.119 0.000 1.172 4 G CA 0.104 45.136 45.100 -0.113 0.000 0.844 4 G HN 0.768 nan 8.290 nan 0.000 0.619 5 T N 0.233 114.687 114.554 -0.166 0.000 3.151 5 T HA 0.534 4.884 4.350 0.000 0.000 0.332 5 T C 0.306 174.909 174.700 -0.161 0.000 1.245 5 T CA 1.059 63.053 62.100 -0.178 0.000 1.019 5 T CB -1.031 67.681 68.868 -0.261 0.000 1.109 5 T HN 2.117 nan 8.240 nan 0.000 0.621 6 G N 3.163 111.902 108.800 -0.101 0.000 3.055 6 G HA2 -0.050 3.910 3.960 0.000 0.000 0.686 6 G HA3 -0.050 3.910 3.960 0.000 0.000 0.686 6 G C -0.903 173.964 174.900 -0.056 0.000 1.087 6 G CA -0.486 44.573 45.100 -0.068 0.000 0.779 6 G HN 0.787 nan 8.290 nan 0.000 0.599 7 E N 0.731 120.909 120.200 -0.036 0.000 2.256 7 E HA 0.782 5.132 4.350 0.000 0.000 0.268 7 E C 0.106 176.697 176.600 -0.015 0.000 0.877 7 E CA -0.076 56.308 56.400 -0.026 0.000 0.757 7 E CB 2.028 31.712 29.700 -0.026 0.000 1.183 7 E HN 1.266 nan 8.360 nan 0.000 0.418 8 S N 3.277 118.972 115.700 -0.008 0.000 3.725 8 S HA 0.226 4.696 4.470 0.000 0.000 0.307 8 S C -0.378 174.223 174.600 0.002 0.000 1.149 8 S CA -0.545 57.655 58.200 0.001 0.000 1.207 8 S CB 0.413 63.621 63.200 0.014 0.000 1.611 8 S HN 0.492 nan 8.310 nan 0.000 0.592 9 K N 0.730 121.137 120.400 0.013 0.000 2.699 9 K HA 0.178 4.498 4.320 0.000 0.000 0.205 9 K C -0.240 176.368 176.600 0.014 0.000 1.008 9 K CA 0.389 56.684 56.287 0.013 0.000 1.100 9 K CB -1.528 30.986 32.500 0.024 0.000 0.878 9 K HN 0.550 nan 8.250 nan 0.000 0.496 10 C N 1.423 120.727 119.300 0.006 0.000 2.319 10 C HA -0.088 4.372 4.460 0.000 0.000 0.220 10 C C -1.168 173.818 174.990 -0.007 0.000 1.171 10 C CA -0.737 58.280 59.018 -0.002 0.000 2.806 10 C CB -0.684 27.073 27.740 0.027 0.000 1.681 10 C HN 0.482 nan 8.230 nan 0.000 0.321 11 P HA 0.138 nan 4.420 nan 0.000 0.227 11 P C 0.069 177.318 177.300 -0.085 0.000 1.161 11 P CA 0.775 63.875 63.100 0.000 0.000 0.788 11 P CB 0.281 32.010 31.700 0.047 0.000 0.822 12 L N -0.629 120.463 121.223 -0.218 0.000 2.439 12 L HA 0.601 4.941 4.340 0.000 0.000 0.270 12 L C -1.157 175.621 176.870 -0.152 0.000 0.972 12 L CA -0.632 54.061 54.840 -0.246 0.000 0.836 12 L CB 1.837 43.562 42.059 -0.557 0.000 1.255 12 L HN -0.231 nan 8.230 nan 0.000 0.404 13 M N 4.984 124.515 119.600 -0.115 0.000 2.518 13 M HA 0.670 5.150 4.480 0.000 0.000 0.300 13 M C -1.885 174.323 176.300 -0.154 0.000 1.175 13 M CA -0.653 54.560 55.300 -0.145 0.000 0.890 13 M CB 2.366 34.900 32.600 -0.111 0.000 1.710 13 M HN 0.387 nan 8.290 nan 0.000 0.453 14 V N 4.085 123.878 119.914 -0.202 0.000 2.604 14 V HA 0.587 4.707 4.120 0.000 0.000 0.305 14 V C -0.719 175.265 176.094 -0.184 0.000 1.043 14 V CA -0.834 61.367 62.300 -0.165 0.000 0.888 14 V CB 2.205 33.941 31.823 -0.145 0.000 0.995 14 V HN 0.752 nan 8.190 nan 0.000 0.429 15 K N 3.455 123.771 120.400 -0.138 0.000 2.443 15 K HA 0.780 5.100 4.320 0.000 0.000 0.252 15 K C -1.693 174.839 176.600 -0.112 0.000 0.933 15 K CA -0.705 55.507 56.287 -0.126 0.000 0.792 15 K CB 2.801 35.244 32.500 -0.095 0.000 1.185 15 K HN 0.416 nan 8.250 nan 0.000 0.425 16 V N 4.219 124.056 119.914 -0.129 0.000 2.588 16 V HA 0.520 4.640 4.120 0.000 0.000 0.304 16 V C -0.449 175.556 176.094 -0.148 0.000 1.042 16 V CA -0.917 61.293 62.300 -0.151 0.000 0.877 16 V CB 1.735 33.428 31.823 -0.217 0.000 0.996 16 V HN 0.607 nan 8.190 nan 0.000 0.425 17 L N 2.786 123.939 121.223 -0.116 0.000 2.341 17 L HA 0.660 5.000 4.340 0.000 0.000 0.267 17 L C -0.932 175.901 176.870 -0.062 0.000 1.009 17 L CA -0.636 54.159 54.840 -0.075 0.000 0.819 17 L CB 2.396 44.443 42.059 -0.020 0.000 1.323 17 L HN 0.566 nan 8.230 nan 0.000 0.425 18 D N 1.021 121.413 120.400 -0.014 0.000 2.373 18 D HA 0.375 5.015 4.640 0.000 0.000 0.227 18 D C 0.396 176.800 176.300 0.174 0.000 1.091 18 D CA -0.334 53.724 54.000 0.097 0.000 0.840 18 D CB 2.210 43.079 40.800 0.114 0.000 1.060 18 D HN 0.608 nan 8.370 nan 0.000 0.502 19 A N 3.315 126.278 122.820 0.237 0.000 2.167 19 A HA 0.038 4.358 4.320 0.000 0.000 0.214 19 A C 1.848 179.548 177.584 0.193 0.000 1.151 19 A CA 0.464 52.614 52.037 0.187 0.000 0.735 19 A CB 0.122 19.224 19.000 0.169 0.000 0.802 19 A HN 0.483 nan 8.150 nan 0.000 0.467 20 V N -0.318 119.764 119.914 0.279 0.000 2.379 20 V HA -0.085 4.035 4.120 0.000 0.000 0.243 20 V C 2.244 178.447 176.094 0.182 0.000 1.035 20 V CA 1.659 64.102 62.300 0.237 0.000 1.035 20 V CB -0.553 31.471 31.823 0.335 0.000 0.673 20 V HN 0.521 nan 8.190 nan 0.000 0.457 21 R N 0.172 120.793 120.500 0.201 0.000 2.362 21 R HA 0.301 4.641 4.340 0.000 0.000 0.227 21 R C 1.333 177.695 176.300 0.103 0.000 0.905 21 R CA 0.606 56.789 56.100 0.138 0.000 1.067 21 R CB 0.396 30.779 30.300 0.139 0.000 1.078 21 R HN 0.522 nan 8.270 nan 0.000 0.516 22 G N 2.389 111.250 108.800 0.102 0.000 2.314 22 G HA2 -0.294 3.666 3.960 0.000 0.000 0.292 22 G HA3 -0.294 3.666 3.960 0.000 0.000 0.292 22 G C -0.115 174.819 174.900 0.057 0.000 1.059 22 G CA 0.672 45.815 45.100 0.072 0.000 0.982 22 G HN 0.457 nan 8.290 nan 0.000 0.505 23 S N -1.285 114.451 115.700 0.060 0.000 2.638 23 S HA 0.888 5.358 4.470 0.000 0.000 0.274 23 S C -2.858 171.753 174.600 0.019 0.000 1.157 23 S CA -1.249 56.975 58.200 0.041 0.000 0.826 23 S CB 3.131 66.362 63.200 0.052 0.000 1.139 23 S HN 0.244 nan 8.310 nan 0.000 0.474 24 P HA 0.259 nan 4.420 nan 0.000 0.267 24 P C -0.794 176.476 177.300 -0.049 0.000 1.200 24 P CA 0.020 63.101 63.100 -0.031 0.000 0.772 24 P CB 0.196 31.883 31.700 -0.022 0.000 0.855 25 A N 4.463 127.195 122.820 -0.147 0.000 2.316 25 A HA 0.448 4.768 4.320 0.000 0.000 0.311 25 A C 0.336 177.817 177.584 -0.172 0.000 1.339 25 A CA -0.629 51.225 52.037 -0.305 0.000 0.960 25 A CB -0.670 17.915 19.000 -0.692 0.000 1.152 25 A HN 0.455 nan 8.150 nan 0.000 0.547 26 I N 1.643 122.212 120.570 -0.002 0.000 2.488 26 I HA 0.220 4.390 4.170 0.000 0.000 0.299 26 I C 0.899 177.036 176.117 0.033 0.000 0.984 26 I CA -0.428 60.876 61.300 0.007 0.000 1.250 26 I CB 1.162 39.179 38.000 0.028 0.000 1.389 26 I HN 0.855 nan 8.210 nan 0.000 0.488 27 N N 2.467 121.164 118.700 -0.005 0.000 2.747 27 N HA -0.152 4.588 4.740 0.000 0.000 0.249 27 N C -0.975 174.537 175.510 0.003 0.000 1.107 27 N CA 0.269 53.318 53.050 -0.002 0.000 0.707 27 N CB -0.564 37.931 38.487 0.014 0.000 1.054 27 N HN 0.297 nan 8.380 nan 0.000 0.555 28 V N 0.490 120.380 119.914 -0.040 0.000 2.432 28 V HA 0.655 4.775 4.120 0.000 0.000 0.275 28 V C 1.004 177.053 176.094 -0.075 0.000 1.043 28 V CA -0.314 61.948 62.300 -0.064 0.000 0.925 28 V CB 1.243 32.953 31.823 -0.187 0.000 0.985 28 V HN 0.384 nan 8.190 nan 0.000 0.466 29 A N 5.320 128.114 122.820 -0.044 0.000 2.401 29 A HA 0.646 4.966 4.320 0.000 0.000 0.259 29 A C -0.383 177.151 177.584 -0.084 0.000 1.103 29 A CA -0.211 51.783 52.037 -0.070 0.000 0.789 29 A CB 0.464 19.466 19.000 0.005 0.000 1.035 29 A HN 0.732 nan 8.150 nan 0.000 0.491 30 V N 4.433 124.235 119.914 -0.187 0.000 2.577 30 V HA 0.382 4.502 4.120 0.000 0.000 0.303 30 V C -0.596 175.295 176.094 -0.338 0.000 1.042 30 V CA -0.617 61.584 62.300 -0.165 0.000 0.872 30 V CB 1.634 33.368 31.823 -0.147 0.000 0.998 30 V HN 0.961 nan 8.190 nan 0.000 0.423 31 H N 2.658 121.653 119.070 -0.125 0.000 2.495 31 H HA 0.668 5.225 4.556 0.000 0.000 0.348 31 H C -1.076 174.021 175.328 -0.386 0.000 1.113 31 H CA -0.465 55.413 56.048 -0.283 0.000 1.195 31 H CB 2.605 32.220 29.762 -0.244 0.000 1.521 31 H HN 0.420 nan 8.280 nan 0.000 0.509 32 V N 4.385 124.069 119.914 -0.383 0.000 2.513 32 V HA 0.360 4.480 4.120 0.000 0.000 0.299 32 V C -0.585 175.244 176.094 -0.442 0.000 1.035 32 V CA -0.629 61.554 62.300 -0.195 0.000 0.889 32 V CB 1.152 33.046 31.823 0.118 0.000 0.988 32 V HN 0.473 nan 8.190 nan 0.000 0.440 33 F N 2.519 122.573 119.950 0.174 0.000 2.563 33 F HA 0.705 5.233 4.527 0.000 0.000 0.316 33 F C 0.114 176.017 175.800 0.171 0.000 1.076 33 F CA -0.765 57.353 58.000 0.198 0.000 0.921 33 F CB 1.980 41.033 39.000 0.088 0.000 1.209 33 F HN 0.321 nan 8.300 nan 0.000 0.462 34 R N 1.911 122.583 120.500 0.285 0.000 2.562 34 R HA 0.418 4.758 4.340 0.000 0.000 0.298 34 R C -0.903 175.398 176.300 0.002 0.000 0.961 34 R CA -0.938 55.049 56.100 -0.188 0.000 0.881 34 R CB 1.501 31.481 30.300 -0.534 0.000 1.159 34 R HN 0.716 nan 8.270 nan 0.000 0.450 35 K N 2.632 122.896 120.400 -0.226 0.000 2.383 35 K HA 0.243 4.563 4.320 0.000 0.000 0.286 35 K C -0.643 175.744 176.600 -0.355 0.000 1.051 35 K CA -0.060 55.912 56.287 -0.525 0.000 0.974 35 K CB 1.012 33.052 32.500 -0.767 0.000 0.968 35 K HN 0.651 nan 8.250 nan 0.000 0.475 36 A N 3.403 126.047 122.820 -0.294 0.000 2.246 36 A HA 0.508 4.828 4.320 0.000 0.000 0.291 36 A C 1.087 178.551 177.584 -0.201 0.000 1.103 36 A CA 0.216 52.141 52.037 -0.186 0.000 0.844 36 A CB 0.630 19.562 19.000 -0.112 0.000 1.136 36 A HN 0.922 nan 8.150 nan 0.000 0.500 37 A N 0.167 122.903 122.820 -0.140 0.000 1.940 37 A HA -0.136 4.184 4.320 0.000 0.000 0.219 37 A C 1.312 178.820 177.584 -0.127 0.000 1.176 37 A CA 2.073 54.036 52.037 -0.124 0.000 0.631 37 A CB -0.786 18.162 19.000 -0.087 0.000 0.814 37 A HN 0.884 nan 8.150 nan 0.000 0.446 38 D N -1.240 119.088 120.400 -0.119 0.000 2.358 38 D HA -0.032 4.609 4.640 0.000 0.000 0.241 38 D C 0.006 176.212 176.300 -0.157 0.000 1.094 38 D CA 0.622 54.554 54.000 -0.113 0.000 0.907 38 D CB -0.612 40.136 40.800 -0.086 0.000 0.893 38 D HN 0.422 nan 8.370 nan 0.000 0.528 39 D N -0.442 119.827 120.400 -0.219 0.000 3.041 39 D HA -0.147 4.493 4.640 0.000 0.000 0.220 39 D C -0.378 175.687 176.300 -0.393 0.000 1.157 39 D CA 1.390 55.204 54.000 -0.310 0.000 0.876 39 D CB -1.352 39.314 40.800 -0.222 0.000 1.107 39 D HN 0.586 nan 8.370 nan 0.000 0.422 40 T N -3.187 111.161 114.554 -0.344 0.000 2.952 40 T HA 0.597 4.947 4.350 0.000 0.000 0.286 40 T C -0.073 174.412 174.700 -0.358 0.000 1.024 40 T CA -0.756 61.162 62.100 -0.304 0.000 1.029 40 T CB 1.339 70.135 68.868 -0.121 0.000 1.094 40 T HN 0.162 nan 8.240 nan 0.000 0.515 41 W N 1.101 122.348 121.300 -0.088 0.000 2.308 41 W HA 0.445 5.105 4.660 -0.000 0.000 0.311 41 W C 0.563 177.116 176.519 0.057 0.000 1.088 41 W CA -0.681 56.626 57.345 -0.063 0.000 1.309 41 W CB 0.673 29.994 29.460 -0.233 0.000 1.229 41 W HN 0.732 nan 8.180 nan 0.000 0.427 42 E N 5.232 125.647 120.200 0.359 0.000 2.194 42 E HA 0.211 4.561 4.350 0.000 0.000 0.284 42 E C -2.031 174.867 176.600 0.496 0.000 1.035 42 E CA -2.282 54.316 56.400 0.330 0.000 0.836 42 E CB 1.009 30.829 29.700 0.200 0.000 1.070 42 E HN -0.018 nan 8.360 nan 0.000 0.401 43 P HA -0.087 nan 4.420 nan 0.000 0.263 43 P C -0.836 176.601 177.300 0.227 0.000 1.175 43 P CA 0.554 63.816 63.100 0.270 0.000 0.761 43 P CB 0.327 32.150 31.700 0.206 0.000 0.794 44 F N 2.660 122.573 119.950 -0.061 0.000 2.496 44 F HA 0.579 5.107 4.527 0.000 0.000 0.274 44 F C -0.034 175.752 175.800 -0.024 0.000 0.924 44 F CA 0.612 58.623 58.000 0.018 0.000 1.147 44 F CB 0.414 39.487 39.000 0.121 0.000 0.969 44 F HN 0.409 nan 8.300 nan 0.000 0.749 45 A N -0.204 122.567 122.820 -0.082 0.000 2.601 45 A HA 0.681 5.002 4.320 0.000 0.000 0.291 45 A C -1.141 176.336 177.584 -0.179 0.000 1.075 45 A CA 0.101 52.028 52.037 -0.184 0.000 0.671 45 A CB 0.698 19.576 19.000 -0.203 0.000 1.277 45 A HN 0.609 nan 8.150 nan 0.000 0.417 46 S N -0.760 114.820 115.700 -0.200 0.000 2.587 46 S HA 0.966 5.436 4.470 0.000 0.000 0.269 46 S C -0.246 174.206 174.600 -0.247 0.000 1.154 46 S CA 0.078 58.098 58.200 -0.300 0.000 0.824 46 S CB 1.091 64.028 63.200 -0.439 0.000 1.118 46 S HN 2.713 nan 8.310 nan 0.000 0.462 47 G N 0.435 109.066 108.800 -0.281 0.000 2.428 47 G HA2 0.551 4.511 3.960 0.000 0.000 0.304 47 G HA3 0.551 4.511 3.960 0.000 0.000 0.304 47 G C -2.345 172.446 174.900 -0.181 0.000 1.303 47 G CA -0.877 44.111 45.100 -0.187 0.000 0.825 47 G HN 0.683 nan 8.290 nan 0.000 0.484 48 K N 0.766 121.091 120.400 -0.124 0.000 2.378 48 K HA 0.554 4.874 4.320 0.000 0.000 0.252 48 K C 0.020 176.566 176.600 -0.089 0.000 0.931 48 K CA -0.568 55.660 56.287 -0.099 0.000 0.794 48 K CB 2.030 34.489 32.500 -0.067 0.000 1.181 48 K HN 0.848 nan 8.250 nan 0.000 0.425 49 T N -0.658 113.838 114.554 -0.096 0.000 2.940 49 T HA 0.046 4.396 4.350 0.000 0.000 0.309 49 T C 0.879 175.544 174.700 -0.058 0.000 1.056 49 T CA -0.531 61.512 62.100 -0.095 0.000 1.137 49 T CB 0.751 69.546 68.868 -0.122 0.000 0.976 49 T HN 0.570 nan 8.240 nan 0.000 0.547 50 S N 1.947 117.621 115.700 -0.042 0.000 2.640 50 S HA 0.169 4.639 4.470 0.000 0.000 0.262 50 S C 1.139 175.732 174.600 -0.013 0.000 1.232 50 S CA -0.756 57.437 58.200 -0.013 0.000 0.988 50 S CB 0.369 63.582 63.200 0.021 0.000 1.034 50 S HN 0.757 nan 8.310 nan 0.000 0.569 51 E N 0.566 120.765 120.200 -0.001 0.000 2.338 51 E HA -0.070 4.280 4.350 0.000 0.000 0.197 51 E C 1.677 178.277 176.600 -0.000 0.000 1.007 51 E CA 1.212 57.612 56.400 -0.000 0.000 0.849 51 E CB -0.278 29.424 29.700 0.003 0.000 0.774 51 E HN 0.760 nan 8.360 nan 0.000 0.506 52 S N -1.002 114.700 115.700 0.003 0.000 2.597 52 S HA 0.278 4.749 4.470 0.000 0.000 0.224 52 S C 1.362 175.950 174.600 -0.020 0.000 0.955 52 S CA 0.386 58.587 58.200 0.002 0.000 0.933 52 S CB 0.383 63.596 63.200 0.021 0.000 0.788 52 S HN 0.231 nan 8.310 nan 0.000 0.488 53 G N 0.650 109.425 108.800 -0.041 0.000 2.153 53 G HA2 -0.242 3.718 3.960 0.000 0.000 0.252 53 G HA3 -0.242 3.718 3.960 0.000 0.000 0.252 53 G C -0.290 174.545 174.900 -0.108 0.000 0.994 53 G CA 0.377 45.429 45.100 -0.081 0.000 0.698 53 G HN 0.644 nan 8.290 nan 0.000 0.521 54 E N -0.947 119.190 120.200 -0.106 0.000 2.235 54 E HA 0.753 5.103 4.350 0.000 0.000 0.265 54 E C -0.448 175.982 176.600 -0.283 0.000 0.940 54 E CA -0.931 55.337 56.400 -0.220 0.000 0.819 54 E CB 2.283 31.847 29.700 -0.227 0.000 1.206 54 E HN 0.135 nan 8.360 nan 0.000 0.409 55 L N 2.802 123.766 121.223 -0.432 0.000 2.446 55 L HA 0.389 4.729 4.340 0.000 0.000 0.268 55 L C -1.493 175.125 176.870 -0.420 0.000 0.975 55 L CA -0.423 54.227 54.840 -0.316 0.000 0.848 55 L CB 0.750 42.687 42.059 -0.204 0.000 1.225 55 L HN 0.720 nan 8.230 nan 0.000 0.410 56 H N 2.046 121.072 119.070 -0.072 0.000 2.824 56 H HA 0.621 5.177 4.556 0.000 0.000 0.345 56 H C 0.774 176.056 175.328 -0.076 0.000 1.252 56 H CA -0.145 55.861 56.048 -0.071 0.000 1.246 56 H CB 1.315 31.042 29.762 -0.058 0.000 1.908 56 H HN 0.654 nan 8.280 nan 0.000 0.601 57 G N 0.092 108.940 108.800 0.080 0.000 2.305 57 G HA2 -0.279 3.681 3.960 0.000 0.000 0.287 57 G HA3 -0.279 3.681 3.960 0.000 0.000 0.287 57 G C 0.536 175.409 174.900 -0.045 0.000 1.036 57 G CA 0.765 45.867 45.100 0.003 0.000 0.887 57 G HN 0.500 nan 8.290 nan 0.000 0.505 58 L N -1.443 119.739 121.223 -0.069 0.000 2.179 58 L HA 0.251 4.591 4.340 0.000 0.000 0.208 58 L C 1.675 178.469 176.870 -0.127 0.000 1.096 58 L CA 1.652 56.431 54.840 -0.101 0.000 0.779 58 L CB 0.161 42.162 42.059 -0.095 0.000 0.922 58 L HN 0.457 nan 8.230 nan 0.000 0.443 59 T N -2.006 112.488 114.554 -0.099 0.000 2.671 59 T HA 0.427 4.777 4.350 0.000 0.000 0.300 59 T C -0.983 173.702 174.700 -0.025 0.000 1.238 59 T CA -0.233 61.825 62.100 -0.070 0.000 1.020 59 T CB 1.715 70.613 68.868 0.050 0.000 1.503 59 T HN 0.143 nan 8.240 nan 0.000 0.497 60 T N -1.046 113.532 114.554 0.039 0.000 2.916 60 T HA 0.562 4.912 4.350 0.000 0.000 0.292 60 T C 0.826 175.610 174.700 0.141 0.000 1.064 60 T CA -0.633 61.505 62.100 0.063 0.000 1.011 60 T CB 1.764 70.659 68.868 0.046 0.000 1.152 60 T HN 0.616 nan 8.240 nan 0.000 0.510 61 E N -0.093 120.183 120.200 0.127 0.000 2.110 61 E HA -0.149 4.201 4.350 0.000 0.000 0.193 61 E C 1.728 178.435 176.600 0.178 0.000 0.988 61 E CA 0.969 57.470 56.400 0.169 0.000 0.804 61 E CB 0.110 29.881 29.700 0.118 0.000 0.745 61 E HN 0.570 nan 8.360 nan 0.000 0.458 62 E N 0.417 120.699 120.200 0.137 0.000 2.150 62 E HA -0.150 4.200 4.350 0.000 0.000 0.193 62 E C 1.644 178.340 176.600 0.159 0.000 0.985 62 E CA 0.853 57.327 56.400 0.122 0.000 0.814 62 E CB -0.006 29.745 29.700 0.086 0.000 0.752 62 E HN 0.340 nan 8.360 nan 0.000 0.466 63 E N -0.782 119.543 120.200 0.209 0.000 2.250 63 E HA -0.030 4.320 4.350 0.000 0.000 0.192 63 E C 0.012 176.883 176.600 0.452 0.000 0.986 63 E CA -0.207 56.365 56.400 0.287 0.000 0.849 63 E CB 0.107 29.966 29.700 0.264 0.000 0.797 63 E HN 0.010 nan 8.360 nan 0.000 0.482 64 F N 2.783 122.874 119.950 0.234 0.000 2.661 64 F HA 0.072 4.599 4.527 0.000 0.000 0.356 64 F C 0.176 176.061 175.800 0.142 0.000 1.244 64 F CA -0.978 57.135 58.000 0.188 0.000 1.290 64 F CB -0.408 38.650 39.000 0.096 0.000 1.677 64 F HN -0.299 nan 8.300 nan 0.000 0.649 65 V N 0.817 120.756 119.914 0.041 0.000 3.083 65 V HA 0.352 4.472 4.120 0.000 0.000 0.306 65 V C 0.450 176.447 176.094 -0.162 0.000 1.077 65 V CA -1.166 61.112 62.300 -0.037 0.000 1.073 65 V CB 0.719 32.558 31.823 0.027 0.000 1.081 65 V HN 0.447 nan 8.190 nan 0.000 0.474 66 E N 1.166 121.299 120.200 -0.112 0.000 2.442 66 E HA 0.463 4.813 4.350 0.000 0.000 0.262 66 E C 0.384 176.919 176.600 -0.109 0.000 1.004 66 E CA 1.032 57.369 56.400 -0.105 0.000 0.928 66 E CB 0.541 30.210 29.700 -0.051 0.000 0.937 66 E HN 1.225 nan 8.360 nan 0.000 0.446 67 G N 1.554 110.289 108.800 -0.109 0.000 2.324 67 G HA2 0.204 4.164 3.960 0.000 0.000 0.293 67 G HA3 0.204 4.164 3.960 0.000 0.000 0.293 67 G C -1.372 173.370 174.900 -0.263 0.000 1.297 67 G CA -1.084 43.874 45.100 -0.238 0.000 0.853 67 G HN 0.390 nan 8.290 nan 0.000 0.535 68 I N 0.674 121.011 120.570 -0.388 0.000 2.359 68 I HA 0.520 4.690 4.170 0.000 0.000 0.294 68 I C -0.809 175.052 176.117 -0.426 0.000 0.987 68 I CA -0.641 60.493 61.300 -0.276 0.000 1.225 68 I CB 1.271 39.183 38.000 -0.146 0.000 1.366 68 I HN 0.407 nan 8.210 nan 0.000 0.466 69 Y N 4.600 124.672 120.300 -0.380 0.000 2.524 69 Y HA 0.543 5.093 4.550 0.000 0.000 0.344 69 Y C -0.126 175.586 175.900 -0.313 0.000 1.012 69 Y CA -0.944 56.942 58.100 -0.357 0.000 1.068 69 Y CB 1.893 39.939 38.460 -0.691 0.000 1.249 69 Y HN 0.377 nan 8.280 nan 0.000 0.468 70 K N 1.545 121.908 120.400 -0.062 0.000 2.426 70 K HA 0.727 5.047 4.320 0.000 0.000 0.254 70 K C -2.094 174.534 176.600 0.047 0.000 0.936 70 K CA -0.603 55.562 56.287 -0.203 0.000 0.801 70 K CB 1.495 33.424 32.500 -0.952 0.000 1.139 70 K HN 0.530 nan 8.250 nan 0.000 0.424 71 V N 3.639 123.617 119.914 0.107 0.000 2.384 71 V HA 0.295 4.415 4.120 0.000 0.000 0.287 71 V C -0.535 175.589 176.094 0.051 0.000 1.020 71 V CA -0.703 61.662 62.300 0.108 0.000 0.850 71 V CB 1.320 33.225 31.823 0.137 0.000 0.987 71 V HN 0.820 nan 8.190 nan 0.000 0.436 72 E N 4.769 125.004 120.200 0.058 0.000 2.145 72 E HA 0.609 4.959 4.350 0.000 0.000 0.270 72 E C -1.262 175.342 176.600 0.007 0.000 0.906 72 E CA -0.557 55.849 56.400 0.010 0.000 0.761 72 E CB 1.344 31.069 29.700 0.042 0.000 1.116 72 E HN 0.656 nan 8.360 nan 0.000 0.408 73 I N 3.647 124.202 120.570 -0.026 0.000 2.362 73 I HA 0.151 4.322 4.170 0.000 0.000 0.289 73 I C -0.339 175.781 176.117 0.004 0.000 0.994 73 I CA -0.791 60.484 61.300 -0.042 0.000 1.158 73 I CB 1.528 39.460 38.000 -0.113 0.000 1.315 73 I HN 0.508 nan 8.210 nan 0.000 0.451 74 D N 4.644 125.061 120.400 0.029 0.000 2.551 74 D HA 0.013 4.653 4.640 0.000 0.000 0.223 74 D C 1.431 177.768 176.300 0.061 0.000 1.144 74 D CA -0.113 53.934 54.000 0.078 0.000 1.025 74 D CB 0.594 41.452 40.800 0.096 0.000 1.085 74 D HN 0.681 nan 8.370 nan 0.000 0.506 75 T N 0.082 114.680 114.554 0.074 0.000 2.904 75 T HA -0.138 4.212 4.350 0.000 0.000 0.267 75 T C 1.787 176.622 174.700 0.224 0.000 1.059 75 T CA 0.704 62.863 62.100 0.100 0.000 1.137 75 T CB -0.070 68.877 68.868 0.132 0.000 0.879 75 T HN 0.257 nan 8.240 nan 0.000 0.467 76 K N 0.938 121.466 120.400 0.213 0.000 2.032 76 K HA -0.088 4.232 4.320 0.000 0.000 0.209 76 K C 2.628 179.335 176.600 0.178 0.000 1.048 76 K CA 1.504 57.923 56.287 0.220 0.000 0.927 76 K CB -0.365 32.216 32.500 0.134 0.000 0.712 76 K HN 0.341 nan 8.250 nan 0.000 0.441 77 S N 0.038 115.811 115.700 0.122 0.000 2.370 77 S HA -0.191 4.279 4.470 0.000 0.000 0.226 77 S C 1.576 176.202 174.600 0.043 0.000 1.033 77 S CA 1.392 59.639 58.200 0.079 0.000 1.011 77 S CB -0.452 62.789 63.200 0.067 0.000 0.852 77 S HN 0.417 nan 8.310 nan 0.000 0.457 78 Y N 0.732 120.969 120.300 -0.105 0.000 2.097 78 Y HA -0.213 4.338 4.550 0.000 0.000 0.282 78 Y C 1.910 177.647 175.900 -0.272 0.000 1.152 78 Y CA 1.513 59.451 58.100 -0.270 0.000 1.136 78 Y CB -0.570 37.611 38.460 -0.466 0.000 0.975 78 Y HN 0.297 nan 8.280 nan 0.000 0.498 79 W N 0.494 121.815 121.300 0.034 0.000 2.381 79 W HA -0.146 4.514 4.660 0.000 0.000 0.301 79 W C 2.292 178.775 176.519 -0.060 0.000 1.205 79 W CA 0.716 58.048 57.345 -0.021 0.000 1.285 79 W CB -0.232 29.288 29.460 0.100 0.000 1.133 79 W HN -0.163 nan 8.180 nan 0.000 0.521 80 K N 0.599 121.107 120.400 0.181 0.000 2.063 80 K HA -0.148 4.172 4.320 0.000 0.000 0.208 80 K C 2.061 178.672 176.600 0.019 0.000 1.048 80 K CA 1.686 58.028 56.287 0.092 0.000 0.928 80 K CB -1.328 31.219 32.500 0.078 0.000 0.713 80 K HN 0.157 nan 8.250 nan 0.000 0.442 81 A N 0.148 122.934 122.820 -0.056 0.000 2.019 81 A HA -0.102 4.218 4.320 0.000 0.000 0.219 81 A C 1.785 179.309 177.584 -0.099 0.000 1.164 81 A CA 1.072 53.053 52.037 -0.095 0.000 0.644 81 A CB -0.220 18.690 19.000 -0.150 0.000 0.805 81 A HN 0.146 nan 8.150 nan 0.000 0.449 82 L N -1.159 119.999 121.223 -0.109 0.000 2.591 82 L HA 0.252 4.592 4.340 0.000 0.000 0.228 82 L C 1.588 178.479 176.870 0.035 0.000 1.133 82 L CA 0.908 55.718 54.840 -0.051 0.000 0.880 82 L CB -0.785 41.233 42.059 -0.068 0.000 1.033 82 L HN 0.621 nan 8.230 nan 0.000 0.450 83 G N 0.543 109.371 108.800 0.046 0.000 2.225 83 G HA2 -0.276 3.684 3.960 0.000 0.000 0.264 83 G HA3 -0.276 3.684 3.960 0.000 0.000 0.264 83 G C 0.193 175.146 174.900 0.088 0.000 1.060 83 G CA 0.318 45.453 45.100 0.059 0.000 0.833 83 G HN 0.300 nan 8.290 nan 0.000 0.498 84 I N 0.251 120.906 120.570 0.141 0.000 2.465 84 I HA 0.387 4.557 4.170 0.000 0.000 0.291 84 I C 0.439 176.639 176.117 0.138 0.000 1.014 84 I CA -0.776 60.610 61.300 0.143 0.000 1.093 84 I CB 2.156 40.273 38.000 0.194 0.000 1.267 84 I HN 0.078 nan 8.210 nan 0.000 0.431 85 S N 7.451 123.206 115.700 0.092 0.000 2.422 85 S HA 0.340 4.810 4.470 0.000 0.000 0.283 85 S C -2.135 172.483 174.600 0.031 0.000 1.163 85 S CA -1.000 57.251 58.200 0.083 0.000 1.054 85 S CB 0.267 63.529 63.200 0.104 0.000 0.967 85 S HN 0.367 nan 8.310 nan 0.000 0.499 86 P HA 0.308 nan 4.420 nan 0.000 0.285 86 P C 0.287 177.400 177.300 -0.311 0.000 1.280 86 P CA -0.711 62.278 63.100 -0.185 0.000 0.862 86 P CB 0.909 32.645 31.700 0.061 0.000 1.153 87 F N 0.845 120.350 119.950 -0.740 0.000 2.220 87 F HA 0.100 4.627 4.527 0.000 0.000 0.290 87 F C 0.872 176.378 175.800 -0.490 0.000 1.080 87 F CA 0.805 58.319 58.000 -0.810 0.000 1.318 87 F CB -0.638 37.645 39.000 -1.196 0.000 1.063 87 F HN 0.291 nan 8.300 nan 0.000 0.498 88 H N 0.814 119.816 119.070 -0.112 0.000 2.562 88 H HA 0.138 4.694 4.556 0.000 0.000 0.352 88 H C 1.227 176.461 175.328 -0.158 0.000 1.125 88 H CA 0.012 55.981 56.048 -0.131 0.000 1.379 88 H CB 0.658 30.503 29.762 0.138 0.000 1.464 88 H HN 0.088 nan 8.280 nan 0.000 0.563 89 E N 1.712 121.816 120.200 -0.160 0.000 2.152 89 E HA -0.070 4.280 4.350 0.000 0.000 0.192 89 E C 0.371 176.933 176.600 -0.064 0.000 0.983 89 E CA 1.122 57.424 56.400 -0.163 0.000 0.818 89 E CB 0.160 29.688 29.700 -0.287 0.000 0.758 89 E HN 0.798 nan 8.360 nan 0.000 0.467 90 H N -3.496 115.611 119.070 0.063 0.000 2.904 90 H HA 0.601 5.157 4.556 0.000 0.000 0.290 90 H C -1.472 173.799 175.328 -0.094 0.000 1.437 90 H CA -0.781 55.267 56.048 -0.000 0.000 1.147 90 H CB 0.763 30.519 29.762 -0.009 0.000 1.824 90 H HN -0.065 nan 8.280 nan 0.000 0.505 91 A N 1.070 123.884 122.820 -0.009 0.000 2.318 91 A HA 0.495 4.816 4.320 0.000 0.000 0.317 91 A C -0.619 176.935 177.584 -0.051 0.000 1.159 91 A CA -0.652 51.169 52.037 -0.360 0.000 0.799 91 A CB 1.302 19.719 19.000 -0.971 0.000 1.194 91 A HN 0.595 nan 8.150 nan 0.000 0.479 92 E N 1.146 121.381 120.200 0.059 0.000 2.187 92 E HA 0.543 4.893 4.350 0.000 0.000 0.268 92 E C -1.418 175.241 176.600 0.098 0.000 0.896 92 E CA -0.696 55.749 56.400 0.075 0.000 0.766 92 E CB 2.428 32.186 29.700 0.097 0.000 1.142 92 E HN 0.377 nan 8.360 nan 0.000 0.408 93 V N 3.562 123.533 119.914 0.095 0.000 2.407 93 V HA 0.306 4.427 4.120 0.000 0.000 0.291 93 V C -0.508 175.724 176.094 0.230 0.000 1.018 93 V CA -0.774 61.630 62.300 0.172 0.000 0.842 93 V CB 1.649 33.570 31.823 0.164 0.000 0.996 93 V HN 0.396 nan 8.190 nan 0.000 0.426 94 V N 6.578 126.631 119.914 0.232 0.000 2.448 94 V HA 0.726 4.846 4.120 0.000 0.000 0.295 94 V C -0.517 175.769 176.094 0.321 0.000 1.025 94 V CA -0.532 61.891 62.300 0.204 0.000 0.859 94 V CB 1.312 33.224 31.823 0.148 0.000 0.988 94 V HN 0.823 nan 8.190 nan 0.000 0.431 95 F N 1.157 121.194 119.950 0.146 0.000 2.686 95 F HA 0.799 5.326 4.527 0.000 0.000 0.311 95 F C -0.444 175.437 175.800 0.136 0.000 1.128 95 F CA -0.822 57.253 58.000 0.126 0.000 0.946 95 F CB 1.522 40.585 39.000 0.105 0.000 1.336 95 F HN 0.252 nan 8.300 nan 0.000 0.457 96 T N 1.972 116.646 114.554 0.200 0.000 2.837 96 T HA 0.700 5.050 4.350 0.000 0.000 0.285 96 T C -0.244 174.564 174.700 0.180 0.000 0.984 96 T CA -0.240 61.911 62.100 0.086 0.000 1.049 96 T CB 1.266 70.184 68.868 0.083 0.000 0.947 96 T HN 0.899 nan 8.240 nan 0.000 0.472 97 A N 3.906 126.746 122.820 0.033 0.000 2.274 97 A HA 0.657 4.977 4.320 0.000 0.000 0.309 97 A C -0.031 177.581 177.584 0.047 0.000 1.226 97 A CA -0.671 51.345 52.037 -0.036 0.000 0.853 97 A CB 0.052 18.753 19.000 -0.499 0.000 1.146 97 A HN 0.843 nan 8.150 nan 0.000 0.518 98 N N 1.162 119.970 118.700 0.181 0.000 2.269 98 N HA 0.366 5.106 4.740 0.000 0.000 0.304 98 N C -0.248 175.346 175.510 0.140 0.000 1.072 98 N CA -0.583 52.541 53.050 0.125 0.000 0.802 98 N CB 1.890 40.451 38.487 0.123 0.000 1.348 98 N HN 0.556 nan 8.380 nan 0.000 0.484 99 D N -0.108 120.342 120.400 0.084 0.000 2.183 99 D HA -0.067 4.573 4.640 0.000 0.000 0.203 99 D C 1.265 177.605 176.300 0.066 0.000 0.969 99 D CA 1.024 55.072 54.000 0.079 0.000 0.842 99 D CB 0.039 40.871 40.800 0.053 0.000 0.957 99 D HN 0.435 nan 8.370 nan 0.000 0.484 100 S N 0.572 116.305 115.700 0.056 0.000 2.389 100 S HA -0.149 4.321 4.470 0.000 0.000 0.229 100 S C 1.529 176.150 174.600 0.035 0.000 1.048 100 S CA 1.357 59.581 58.200 0.041 0.000 1.117 100 S CB -1.058 62.166 63.200 0.040 0.000 1.020 100 S HN 0.389 nan 8.310 nan 0.000 0.430 101 G N 2.826 111.650 108.800 0.042 0.000 2.716 101 G HA2 0.366 4.326 3.960 0.000 0.000 0.251 101 G HA3 0.366 4.326 3.960 0.000 0.000 0.251 101 G C -2.553 172.331 174.900 -0.026 0.000 1.224 101 G CA -0.983 44.122 45.100 0.008 0.000 0.891 101 G HN 0.186 nan 8.290 nan 0.000 0.561 102 P HA 0.072 nan 4.420 nan 0.000 0.269 102 P C 0.542 177.737 177.300 -0.175 0.000 1.211 102 P CA 0.099 63.131 63.100 -0.113 0.000 0.781 102 P CB 0.628 32.250 31.700 -0.130 0.000 0.877 103 R N 0.008 120.442 120.500 -0.110 0.000 2.237 103 R HA 0.130 4.470 4.340 0.000 0.000 0.195 103 R C 1.043 177.334 176.300 -0.016 0.000 0.956 103 R CA 0.050 56.136 56.100 -0.024 0.000 1.029 103 R CB 0.196 30.519 30.300 0.040 0.000 0.972 103 R HN 0.319 nan 8.270 nan 0.000 0.493 104 R N 0.954 121.393 120.500 -0.102 0.000 2.368 104 R HA 0.197 4.537 4.340 0.000 0.000 0.302 104 R C -1.431 174.774 176.300 -0.158 0.000 1.002 104 R CA -0.437 55.639 56.100 -0.041 0.000 0.929 104 R CB 0.711 30.990 30.300 -0.035 0.000 1.073 104 R HN -0.072 nan 8.270 nan 0.000 0.464 105 Y N 1.203 121.479 120.300 -0.041 0.000 2.328 105 Y HA 0.298 4.848 4.550 0.000 0.000 0.336 105 Y C 0.167 175.984 175.900 -0.138 0.000 0.960 105 Y CA -0.439 57.603 58.100 -0.097 0.000 1.134 105 Y CB 2.287 40.683 38.460 -0.107 0.000 1.166 105 Y HN 0.364 nan 8.280 nan 0.000 0.464 106 T N 5.355 119.900 114.554 -0.014 0.000 2.770 106 T HA 0.475 4.825 4.350 0.000 0.000 0.283 106 T C -0.426 174.226 174.700 -0.080 0.000 0.988 106 T CA -0.531 61.537 62.100 -0.054 0.000 0.957 106 T CB 0.419 69.255 68.868 -0.052 0.000 0.930 106 T HN 0.240 nan 8.240 nan 0.000 0.443 107 I N 3.385 123.893 120.570 -0.102 0.000 2.312 107 I HA 0.585 4.755 4.170 0.000 0.000 0.290 107 I C 0.441 176.512 176.117 -0.078 0.000 1.008 107 I CA -1.034 60.203 61.300 -0.106 0.000 1.226 107 I CB 0.455 38.382 38.000 -0.122 0.000 1.371 107 I HN 0.661 nan 8.210 nan 0.000 0.468 108 A N 5.505 128.292 122.820 -0.055 0.000 2.340 108 A HA 0.950 5.270 4.320 0.000 0.000 0.331 108 A C -0.475 177.097 177.584 -0.021 0.000 1.140 108 A CA -0.539 51.471 52.037 -0.044 0.000 0.801 108 A CB 1.571 20.550 19.000 -0.034 0.000 1.234 108 A HN 0.807 nan 8.150 nan 0.000 0.469 109 A N 1.176 123.980 122.820 -0.027 0.000 2.398 109 A HA 0.654 4.974 4.320 0.000 0.000 0.301 109 A C -1.389 176.200 177.584 0.009 0.000 1.041 109 A CA -0.390 51.647 52.037 -0.000 0.000 0.711 109 A CB 1.159 20.127 19.000 -0.053 0.000 1.240 109 A HN 1.599 nan 8.150 nan 0.000 0.420 110 L N 3.453 124.718 121.223 0.070 0.000 2.319 110 L HA 0.681 5.022 4.340 0.000 0.000 0.281 110 L C -1.271 175.696 176.870 0.161 0.000 1.005 110 L CA -0.242 54.649 54.840 0.085 0.000 0.828 110 L CB 0.903 43.009 42.059 0.079 0.000 1.227 110 L HN 0.610 nan 8.230 nan 0.000 0.415 111 L N 4.230 125.563 121.223 0.184 0.000 2.295 111 L HA 0.662 5.002 4.340 0.000 0.000 0.285 111 L C 0.231 177.418 176.870 0.528 0.000 1.035 111 L CA -0.300 54.758 54.840 0.364 0.000 0.806 111 L CB 1.616 43.851 42.059 0.293 0.000 1.214 111 L HN 0.616 nan 8.230 nan 0.000 0.426 112 S N 1.844 117.814 115.700 0.450 0.000 2.632 112 S HA 0.503 4.974 4.470 0.000 0.000 0.289 112 S C -2.013 172.512 174.600 -0.125 0.000 1.115 112 S CA -1.138 57.176 58.200 0.190 0.000 0.889 112 S CB 2.221 65.490 63.200 0.115 0.000 1.116 112 S HN 0.327 nan 8.310 nan 0.000 0.486 113 P HA -0.016 nan 4.420 nan 0.000 0.217 113 P C -0.047 177.173 177.300 -0.134 0.000 1.150 113 P CA 1.341 64.039 63.100 -0.671 0.000 0.832 113 P CB 0.091 31.524 31.700 -0.444 0.000 0.787 114 Y N -1.926 118.326 120.300 -0.080 0.000 2.636 114 Y HA 0.465 5.015 4.550 0.000 0.000 0.260 114 Y C 0.647 176.616 175.900 0.115 0.000 1.177 114 Y CA -0.123 57.975 58.100 -0.004 0.000 1.209 114 Y CB 0.484 38.852 38.460 -0.153 0.000 1.166 114 Y HN -0.177 nan 8.280 nan 0.000 0.531 115 S N 0.027 115.911 115.700 0.307 0.000 2.547 115 S HA 0.659 5.129 4.470 0.000 0.000 0.270 115 S C -1.803 172.938 174.600 0.234 0.000 1.150 115 S CA -0.513 57.820 58.200 0.220 0.000 0.850 115 S CB 0.854 64.114 63.200 0.099 0.000 1.118 115 S HN 0.186 nan 8.310 nan 0.000 0.461 116 Y N 0.132 120.448 120.300 0.027 0.000 2.597 116 Y HA 0.833 5.383 4.550 0.000 0.000 0.340 116 Y C -0.733 175.168 175.900 0.001 0.000 1.097 116 Y CA -0.821 57.284 58.100 0.009 0.000 1.037 116 Y CB 1.054 39.493 38.460 -0.035 0.000 1.305 116 Y HN 0.674 nan 8.280 nan 0.000 0.463 117 S N 0.931 116.752 115.700 0.202 0.000 2.542 117 S HA 0.803 5.273 4.470 0.000 0.000 0.293 117 S C -1.135 173.571 174.600 0.177 0.000 1.089 117 S CA -0.503 57.760 58.200 0.106 0.000 0.961 117 S CB 1.989 65.219 63.200 0.050 0.000 1.062 117 S HN 1.084 nan 8.310 nan 0.000 0.483 118 T N 1.013 115.647 114.554 0.134 0.000 2.893 118 T HA 0.711 5.061 4.350 0.000 0.000 0.293 118 T C -1.154 173.578 174.700 0.053 0.000 1.027 118 T CA -0.252 61.910 62.100 0.104 0.000 0.988 118 T CB 1.876 70.828 68.868 0.140 0.000 1.043 118 T HN 0.896 nan 8.240 nan 0.000 0.461 119 T N 1.949 116.517 114.554 0.023 0.000 2.909 119 T HA 0.754 5.104 4.350 0.000 0.000 0.299 119 T C -1.271 173.416 174.700 -0.021 0.000 1.073 119 T CA -0.407 61.696 62.100 0.005 0.000 0.999 119 T CB 1.203 70.072 68.868 0.003 0.000 1.098 119 T HN 0.885 nan 8.240 nan 0.000 0.477 120 A N 3.130 125.932 122.820 -0.029 0.000 2.288 120 A HA 0.729 5.050 4.320 0.000 0.000 0.320 120 A C -0.709 176.847 177.584 -0.048 0.000 1.217 120 A CA -0.531 51.472 52.037 -0.057 0.000 0.840 120 A CB 0.878 19.841 19.000 -0.063 0.000 1.179 120 A HN 0.730 nan 8.150 nan 0.000 0.504 121 V N 3.652 123.531 119.914 -0.058 0.000 2.334 121 V HA 0.356 4.476 4.120 0.000 0.000 0.281 121 V C -0.322 175.711 176.094 -0.102 0.000 1.016 121 V CA -0.499 61.764 62.300 -0.063 0.000 0.832 121 V CB 1.131 32.924 31.823 -0.050 0.000 0.999 121 V HN 0.591 nan 8.190 nan 0.000 0.439 122 V N 5.086 124.920 119.914 -0.132 0.000 2.347 122 V HA 0.696 4.816 4.120 0.000 0.000 0.280 122 V C 0.419 176.407 176.094 -0.177 0.000 1.021 122 V CA -0.109 62.047 62.300 -0.241 0.000 0.847 122 V CB 1.527 33.166 31.823 -0.306 0.000 0.990 122 V HN 1.042 nan 8.190 nan 0.000 0.444 123 T N 0.666 115.115 114.554 -0.175 0.000 2.838 123 T HA 0.467 4.818 4.350 0.000 0.000 0.292 123 T C 0.403 175.044 174.700 -0.098 0.000 1.113 123 T CA -0.712 61.322 62.100 -0.110 0.000 1.008 123 T CB 2.113 70.937 68.868 -0.073 0.000 1.259 123 T HN 0.252 nan 8.240 nan 0.000 0.520 124 N N 0.690 119.354 118.700 -0.061 0.000 2.258 124 N HA 0.264 5.004 4.740 0.000 0.000 0.183 124 N C -1.433 174.060 175.510 -0.027 0.000 1.029 124 N CA 0.375 53.401 53.050 -0.039 0.000 0.857 124 N CB -1.356 37.114 38.487 -0.027 0.000 1.008 124 N HN 0.538 nan 8.380 nan 0.000 0.433 125 P HA 0.012 nan 4.420 nan 0.000 0.304 125 P C -0.533 176.756 177.300 -0.018 0.000 1.332 125 P CA 0.470 63.559 63.100 -0.019 0.000 0.807 125 P CB 0.283 31.971 31.700 -0.019 0.000 1.545 126 K N 0.647 121.039 120.400 -0.014 0.000 2.182 126 K HA 0.182 4.502 4.320 0.000 0.000 0.262 126 K C 0.319 176.913 176.600 -0.010 0.000 0.957 126 K CA -0.611 55.670 56.287 -0.010 0.000 0.842 126 K CB 1.018 33.513 32.500 -0.008 0.000 1.099 126 K HN 0.511 nan 8.250 nan 0.000 0.438 127 E N 0.000 120.197 120.200 -0.004 0.000 2.725 127 E HA 0.000 4.350 4.350 0.000 0.000 0.291 127 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 127 E CB 0.000 29.714 29.700 0.024 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440