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 1ttc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPTGTGESKC PLMVKVLDAV RGSPAINVAM 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 0.001 0.000 0.244 1 G C 0.000 174.924 174.900 0.041 0.000 0.946 1 G CA 0.000 45.119 45.100 0.032 0.000 0.502 2 P HA 0.002 nan 4.420 nan 0.000 0.217 2 P C 0.747 178.077 177.300 0.050 0.000 1.176 2 P CA 2.915 66.052 63.100 0.061 0.000 0.852 2 P CB 0.094 31.828 31.700 0.057 0.000 0.571 3 T N -4.948 109.633 114.554 0.044 0.000 3.830 3 T HA 0.244 4.594 4.350 0.001 0.000 0.173 3 T C 0.636 175.351 174.700 0.025 0.000 0.574 3 T CA 0.573 62.690 62.100 0.029 0.000 1.064 3 T CB -1.550 67.331 68.868 0.022 0.000 0.593 3 T HN 0.738 nan 8.240 nan 0.000 0.270 4 G N 0.328 109.145 108.800 0.028 0.000 2.157 4 G HA2 0.320 4.281 3.960 0.001 0.000 0.114 4 G HA3 0.320 4.281 3.960 0.001 0.000 0.114 4 G C 0.305 175.196 174.900 -0.015 0.000 1.041 4 G CA 0.956 46.066 45.100 0.018 0.000 0.714 4 G HN 1.632 nan 8.290 nan 0.000 0.492 5 T N -2.757 111.775 114.554 -0.036 0.000 5.245 5 T HA 0.269 4.620 4.350 0.001 0.000 0.268 5 T C 1.387 176.033 174.700 -0.090 0.000 2.177 5 T CA 1.734 63.776 62.100 -0.096 0.000 3.737 5 T CB -1.443 67.361 68.868 -0.106 0.000 0.454 5 T HN 2.041 nan 8.240 nan 0.000 1.070 6 G N 0.591 109.354 108.800 -0.062 0.000 3.198 6 G HA2 0.467 4.428 3.960 0.001 0.000 0.212 6 G HA3 0.467 4.428 3.960 0.001 0.000 0.212 6 G C -0.205 174.673 174.900 -0.038 0.000 1.467 6 G CA 0.442 45.511 45.100 -0.053 0.000 0.740 6 G HN 0.495 nan 8.290 nan 0.000 0.930 7 E N 0.420 120.611 120.200 -0.015 0.000 2.332 7 E HA 0.075 4.425 4.350 0.001 0.000 0.262 7 E C 0.286 176.891 176.600 0.008 0.000 1.088 7 E CA 0.261 56.658 56.400 -0.006 0.000 0.650 7 E CB 0.372 30.067 29.700 -0.010 0.000 1.086 7 E HN 0.210 nan 8.360 nan 0.000 0.426 8 S N 1.305 117.019 115.700 0.025 0.000 2.499 8 S HA -0.101 4.370 4.470 0.001 0.000 0.206 8 S C 1.358 175.977 174.600 0.031 0.000 1.165 8 S CA 1.345 59.566 58.200 0.036 0.000 1.503 8 S CB 0.246 63.485 63.200 0.065 0.000 1.004 8 S HN 0.335 nan 8.310 nan 0.000 0.385 9 K N -0.761 119.666 120.400 0.044 0.000 2.374 9 K HA 0.311 4.632 4.320 0.001 0.000 0.196 9 K C -0.153 176.466 176.600 0.032 0.000 1.023 9 K CA 0.158 56.465 56.287 0.034 0.000 1.103 9 K CB -0.111 32.413 32.500 0.041 0.000 0.848 9 K HN 0.477 nan 8.250 nan 0.000 0.528 10 C N 1.700 121.023 119.300 0.038 0.000 3.418 10 C HA -0.032 4.429 4.460 0.001 0.000 0.314 10 C C -1.737 173.283 174.990 0.050 0.000 0.916 10 C CA -0.912 58.128 59.018 0.037 0.000 2.630 10 C CB -0.413 27.364 27.740 0.061 0.000 1.457 10 C HN 0.399 nan 8.230 nan 0.000 0.504 11 P HA 0.134 nan 4.420 nan 0.000 0.227 11 P C 0.107 177.462 177.300 0.091 0.000 1.161 11 P CA 0.864 64.047 63.100 0.139 0.000 0.788 11 P CB 0.321 32.170 31.700 0.249 0.000 0.822 12 L N -0.580 120.590 121.223 -0.087 0.000 2.482 12 L HA 0.564 4.905 4.340 0.001 0.000 0.269 12 L C -1.218 175.603 176.870 -0.082 0.000 0.967 12 L CA -0.759 54.013 54.840 -0.115 0.000 0.851 12 L CB 1.839 43.624 42.059 -0.457 0.000 1.242 12 L HN -0.231 nan 8.230 nan 0.000 0.404 13 M N 4.820 124.391 119.600 -0.049 0.000 2.530 13 M HA 0.729 5.209 4.480 0.001 0.000 0.307 13 M C -1.721 174.506 176.300 -0.121 0.000 1.161 13 M CA -0.726 54.513 55.300 -0.103 0.000 0.903 13 M CB 2.359 34.922 32.600 -0.062 0.000 1.711 13 M HN 0.408 nan 8.290 nan 0.000 0.451 14 V N 3.056 122.860 119.914 -0.183 0.000 2.656 14 V HA 0.566 4.686 4.120 0.001 0.000 0.307 14 V C -0.929 175.060 176.094 -0.175 0.000 1.051 14 V CA -0.859 61.351 62.300 -0.150 0.000 0.893 14 V CB 2.191 33.935 31.823 -0.132 0.000 0.999 14 V HN 0.837 nan 8.190 nan 0.000 0.426 15 K N 3.064 123.387 120.400 -0.128 0.000 2.443 15 K HA 0.812 5.132 4.320 0.001 0.000 0.252 15 K C -1.850 174.688 176.600 -0.104 0.000 0.933 15 K CA -0.452 55.766 56.287 -0.115 0.000 0.792 15 K CB 2.179 34.629 32.500 -0.083 0.000 1.185 15 K HN 0.480 nan 8.250 nan 0.000 0.425 16 V N 5.511 125.353 119.914 -0.120 0.000 2.531 16 V HA 0.483 4.603 4.120 0.001 0.000 0.301 16 V C -0.637 175.384 176.094 -0.121 0.000 1.034 16 V CA -0.870 61.348 62.300 -0.137 0.000 0.865 16 V CB 1.379 33.076 31.823 -0.210 0.000 0.995 16 V HN 0.707 nan 8.190 nan 0.000 0.424 17 L N 3.122 124.298 121.223 -0.079 0.000 2.342 17 L HA 0.647 4.988 4.340 0.001 0.000 0.271 17 L C -0.669 176.198 176.870 -0.005 0.000 1.008 17 L CA -0.551 54.268 54.840 -0.034 0.000 0.818 17 L CB 2.189 44.251 42.059 0.005 0.000 1.296 17 L HN 0.578 nan 8.230 nan 0.000 0.427 18 D N 1.373 121.797 120.400 0.040 0.000 2.392 18 D HA 0.343 4.983 4.640 0.001 0.000 0.228 18 D C 0.412 176.834 176.300 0.203 0.000 1.074 18 D CA -0.326 53.766 54.000 0.154 0.000 0.838 18 D CB 2.219 43.117 40.800 0.164 0.000 1.067 18 D HN 0.614 nan 8.370 nan 0.000 0.511 19 A N 3.314 126.287 122.820 0.256 0.000 2.167 19 A HA 0.028 4.348 4.320 0.001 0.000 0.214 19 A C 1.839 179.537 177.584 0.191 0.000 1.151 19 A CA 0.506 52.658 52.037 0.193 0.000 0.735 19 A CB 0.167 19.269 19.000 0.170 0.000 0.802 19 A HN 0.482 nan 8.150 nan 0.000 0.467 20 V N -0.772 119.308 119.914 0.276 0.000 2.500 20 V HA -0.046 4.074 4.120 0.001 0.000 0.243 20 V C 2.329 178.532 176.094 0.181 0.000 1.039 20 V CA 1.700 64.134 62.300 0.224 0.000 1.053 20 V CB -0.516 31.477 31.823 0.283 0.000 0.695 20 V HN 0.485 nan 8.190 nan 0.000 0.463 21 R N -0.018 120.601 120.500 0.197 0.000 2.290 21 R HA 0.304 4.644 4.340 0.001 0.000 0.197 21 R C 1.316 177.677 176.300 0.102 0.000 0.913 21 R CA 0.618 56.800 56.100 0.136 0.000 1.040 21 R CB 0.402 30.787 30.300 0.141 0.000 0.992 21 R HN 0.540 nan 8.270 nan 0.000 0.500 22 G N 1.666 110.530 108.800 0.106 0.000 2.314 22 G HA2 -0.283 3.677 3.960 0.001 0.000 0.292 22 G HA3 -0.283 3.677 3.960 0.001 0.000 0.292 22 G C -0.220 174.718 174.900 0.064 0.000 1.059 22 G CA 0.544 45.690 45.100 0.077 0.000 0.982 22 G HN 0.433 nan 8.290 nan 0.000 0.505 23 S N -1.749 113.992 115.700 0.069 0.000 2.625 23 S HA 0.876 5.347 4.470 0.001 0.000 0.271 23 S C -3.142 171.477 174.600 0.033 0.000 1.161 23 S CA -1.428 56.801 58.200 0.049 0.000 0.820 23 S CB 2.712 65.945 63.200 0.055 0.000 1.137 23 S HN 0.105 nan 8.310 nan 0.000 0.470 24 P HA 0.381 nan 4.420 nan 0.000 0.269 24 P C -1.081 176.198 177.300 -0.036 0.000 1.215 24 P CA -0.144 62.944 63.100 -0.019 0.000 0.780 24 P CB 0.255 31.946 31.700 -0.016 0.000 0.898 25 A N 3.561 126.305 122.820 -0.127 0.000 2.260 25 A HA 0.480 4.800 4.320 0.001 0.000 0.312 25 A C -0.031 177.441 177.584 -0.188 0.000 1.321 25 A CA -0.551 51.322 52.037 -0.274 0.000 0.928 25 A CB -0.568 18.035 19.000 -0.661 0.000 1.158 25 A HN 0.441 nan 8.150 nan 0.000 0.542 26 I N 1.603 122.160 120.570 -0.021 0.000 2.488 26 I HA 0.245 4.416 4.170 0.001 0.000 0.299 26 I C 1.043 177.182 176.117 0.037 0.000 0.984 26 I CA -0.450 60.851 61.300 0.002 0.000 1.250 26 I CB 1.238 39.257 38.000 0.032 0.000 1.389 26 I HN 0.955 nan 8.210 nan 0.000 0.488 27 N N 2.489 121.186 118.700 -0.005 0.000 2.747 27 N HA -0.156 4.584 4.740 0.001 0.000 0.249 27 N C -0.891 174.623 175.510 0.006 0.000 1.107 27 N CA -0.033 53.020 53.050 0.004 0.000 0.707 27 N CB -0.330 38.170 38.487 0.023 0.000 1.054 27 N HN 0.311 nan 8.380 nan 0.000 0.555 28 V N 1.194 121.068 119.914 -0.066 0.000 2.408 28 V HA 0.557 4.677 4.120 0.001 0.000 0.267 28 V C 1.049 177.089 176.094 -0.089 0.000 1.047 28 V CA -0.007 62.226 62.300 -0.112 0.000 0.937 28 V CB 0.838 32.493 31.823 -0.280 0.000 0.999 28 V HN 0.391 nan 8.190 nan 0.000 0.472 29 A N 7.865 130.659 122.820 -0.045 0.000 2.407 29 A HA 0.785 5.106 4.320 0.001 0.000 0.248 29 A C -0.040 177.512 177.584 -0.053 0.000 1.082 29 A CA -0.220 51.788 52.037 -0.048 0.000 0.785 29 A CB 0.299 19.315 19.000 0.027 0.000 1.020 29 A HN 1.017 nan 8.150 nan 0.000 0.489 30 M N 1.934 121.452 119.600 -0.136 0.000 2.470 30 M HA 0.567 5.047 4.480 0.001 0.000 0.285 30 M C -1.689 174.426 176.300 -0.308 0.000 1.213 30 M CA -0.511 54.724 55.300 -0.108 0.000 0.901 30 M CB 2.057 34.595 32.600 -0.103 0.000 1.718 30 M HN 0.684 nan 8.290 nan 0.000 0.469 31 H N 1.272 120.259 119.070 -0.138 0.000 2.600 31 H HA 0.692 5.248 4.556 0.001 0.000 0.357 31 H C -1.268 173.862 175.328 -0.331 0.000 1.106 31 H CA -0.774 55.105 56.048 -0.282 0.000 1.193 31 H CB 2.920 32.492 29.762 -0.316 0.000 1.594 31 H HN 0.610 nan 8.280 nan 0.000 0.526 32 V N 3.939 123.668 119.914 -0.308 0.000 2.513 32 V HA 0.410 4.530 4.120 0.001 0.000 0.299 32 V C -0.581 175.339 176.094 -0.290 0.000 1.035 32 V CA -0.658 61.569 62.300 -0.120 0.000 0.889 32 V CB 1.178 33.069 31.823 0.112 0.000 0.988 32 V HN 0.480 nan 8.190 nan 0.000 0.440 33 F N 2.334 122.365 119.950 0.134 0.000 2.588 33 F HA 0.759 5.286 4.527 0.001 0.000 0.314 33 F C 0.060 175.956 175.800 0.159 0.000 1.069 33 F CA -0.792 57.315 58.000 0.178 0.000 0.931 33 F CB 2.085 41.138 39.000 0.088 0.000 1.260 33 F HN 0.388 nan 8.300 nan 0.000 0.465 34 R N 1.659 122.351 120.500 0.321 0.000 2.686 34 R HA 0.466 4.807 4.340 0.001 0.000 0.286 34 R C -1.248 175.043 176.300 -0.015 0.000 0.969 34 R CA -0.948 55.057 56.100 -0.157 0.000 0.898 34 R CB 1.764 31.728 30.300 -0.560 0.000 1.183 34 R HN 0.713 nan 8.270 nan 0.000 0.456 35 K N 2.540 122.774 120.400 -0.276 0.000 2.349 35 K HA 0.270 4.591 4.320 0.001 0.000 0.288 35 K C -0.544 175.854 176.600 -0.336 0.000 1.058 35 K CA -0.012 55.946 56.287 -0.547 0.000 0.953 35 K CB 1.052 33.067 32.500 -0.809 0.000 0.997 35 K HN 0.653 nan 8.250 nan 0.000 0.477 36 A N 3.478 126.142 122.820 -0.259 0.000 2.259 36 A HA 0.489 4.810 4.320 0.001 0.000 0.278 36 A C 1.199 178.682 177.584 -0.168 0.000 1.107 36 A CA 0.302 52.245 52.037 -0.156 0.000 0.828 36 A CB 0.465 19.414 19.000 -0.085 0.000 1.111 36 A HN 0.930 nan 8.150 nan 0.000 0.498 37 A N 0.342 123.095 122.820 -0.113 0.000 1.873 37 A HA -0.237 4.084 4.320 0.001 0.000 0.218 37 A C 1.472 178.991 177.584 -0.109 0.000 1.193 37 A CA 2.459 54.435 52.037 -0.101 0.000 0.629 37 A CB -1.330 17.630 19.000 -0.067 0.000 0.826 37 A HN 1.065 nan 8.150 nan 0.000 0.447 38 D N -2.147 118.195 120.400 -0.097 0.000 2.403 38 D HA -0.014 4.626 4.640 0.001 0.000 0.227 38 D C 0.428 176.649 176.300 -0.130 0.000 0.995 38 D CA 1.049 54.993 54.000 -0.093 0.000 0.928 38 D CB -0.425 40.333 40.800 -0.069 0.000 0.887 38 D HN 0.515 nan 8.370 nan 0.000 0.529 39 D N -1.684 118.605 120.400 -0.184 0.000 3.099 39 D HA -0.174 4.467 4.640 0.001 0.000 0.213 39 D C -0.435 175.662 176.300 -0.338 0.000 1.121 39 D CA 1.515 55.358 54.000 -0.262 0.000 0.951 39 D CB -1.274 39.409 40.800 -0.196 0.000 1.102 39 D HN 0.579 nan 8.370 nan 0.000 0.423 40 T N -3.600 110.784 114.554 -0.284 0.000 2.923 40 T HA 0.606 4.956 4.350 0.001 0.000 0.281 40 T C 0.007 174.502 174.700 -0.340 0.000 0.995 40 T CA -0.749 61.192 62.100 -0.264 0.000 0.985 40 T CB 0.906 69.718 68.868 -0.094 0.000 1.114 40 T HN 0.211 nan 8.240 nan 0.000 0.548 41 W N 1.033 122.290 121.300 -0.071 0.000 2.316 41 W HA 0.469 5.130 4.660 0.001 0.000 0.308 41 W C 0.354 176.915 176.519 0.070 0.000 1.106 41 W CA -0.619 56.693 57.345 -0.055 0.000 1.262 41 W CB 0.580 29.906 29.460 -0.223 0.000 1.233 41 W HN 0.652 nan 8.180 nan 0.000 0.447 42 E N 4.341 124.763 120.200 0.370 0.000 2.204 42 E HA 0.283 4.633 4.350 0.001 0.000 0.276 42 E C -2.210 174.673 176.600 0.473 0.000 0.974 42 E CA -2.115 54.488 56.400 0.338 0.000 0.815 42 E CB 1.188 31.012 29.700 0.207 0.000 1.119 42 E HN -0.030 nan 8.360 nan 0.000 0.393 43 P HA -0.069 nan 4.420 nan 0.000 0.265 43 P C -0.862 176.544 177.300 0.177 0.000 1.193 43 P CA 0.498 63.699 63.100 0.169 0.000 0.765 43 P CB 0.344 32.115 31.700 0.118 0.000 0.823 44 F N 3.103 123.007 119.950 -0.076 0.000 2.531 44 F HA 0.600 5.127 4.527 0.001 0.000 0.273 44 F C -0.011 175.761 175.800 -0.047 0.000 0.960 44 F CA 0.495 58.498 58.000 0.005 0.000 1.207 44 F CB 0.455 39.524 39.000 0.116 0.000 1.012 44 F HN 0.385 nan 8.300 nan 0.000 0.738 45 A N -0.197 122.578 122.820 -0.074 0.000 2.586 45 A HA 0.660 4.981 4.320 0.001 0.000 0.291 45 A C -1.192 176.271 177.584 -0.202 0.000 1.062 45 A CA 0.060 51.987 52.037 -0.183 0.000 0.666 45 A CB 0.613 19.507 19.000 -0.177 0.000 1.281 45 A HN 0.542 nan 8.150 nan 0.000 0.421 46 S N -0.736 114.823 115.700 -0.234 0.000 2.588 46 S HA 0.982 5.453 4.470 0.001 0.000 0.269 46 S C -0.227 174.211 174.600 -0.269 0.000 1.157 46 S CA -0.049 57.939 58.200 -0.354 0.000 0.824 46 S CB 1.249 64.101 63.200 -0.580 0.000 1.126 46 S HN 2.700 nan 8.310 nan 0.000 0.464 47 G N 0.411 109.041 108.800 -0.283 0.000 2.342 47 G HA2 0.564 4.525 3.960 0.001 0.000 0.297 47 G HA3 0.564 4.525 3.960 0.001 0.000 0.297 47 G C -2.400 172.394 174.900 -0.175 0.000 1.313 47 G CA -0.940 44.045 45.100 -0.191 0.000 0.830 47 G HN 0.734 nan 8.290 nan 0.000 0.506 48 K N 0.195 120.520 120.400 -0.125 0.000 2.426 48 K HA 0.617 4.938 4.320 0.001 0.000 0.251 48 K C 0.017 176.560 176.600 -0.095 0.000 0.941 48 K CA -0.733 55.492 56.287 -0.104 0.000 0.808 48 K CB 2.223 34.678 32.500 -0.076 0.000 1.265 48 K HN 0.835 nan 8.250 nan 0.000 0.432 49 T N -0.878 113.614 114.554 -0.104 0.000 2.932 49 T HA 0.074 4.425 4.350 0.001 0.000 0.312 49 T C 0.769 175.431 174.700 -0.064 0.000 1.071 49 T CA -0.607 61.432 62.100 -0.102 0.000 1.128 49 T CB 0.731 69.519 68.868 -0.132 0.000 0.984 49 T HN 0.585 nan 8.240 nan 0.000 0.549 50 S N 1.740 117.412 115.700 -0.046 0.000 2.652 50 S HA 0.219 4.690 4.470 0.001 0.000 0.267 50 S C 1.108 175.698 174.600 -0.015 0.000 1.201 50 S CA -0.900 57.290 58.200 -0.017 0.000 0.996 50 S CB 0.436 63.645 63.200 0.015 0.000 1.054 50 S HN 0.758 nan 8.310 nan 0.000 0.561 51 E N 0.735 120.934 120.200 -0.003 0.000 2.409 51 E HA -0.071 4.279 4.350 0.001 0.000 0.198 51 E C 1.729 178.329 176.600 0.000 0.000 1.024 51 E CA 1.154 57.554 56.400 0.000 0.000 0.861 51 E CB -0.397 29.305 29.700 0.004 0.000 0.788 51 E HN 0.753 nan 8.360 nan 0.000 0.521 52 S N -0.713 114.989 115.700 0.003 0.000 2.556 52 S HA 0.262 4.732 4.470 0.001 0.000 0.216 52 S C 1.487 176.079 174.600 -0.014 0.000 0.970 52 S CA 0.405 58.609 58.200 0.006 0.000 0.912 52 S CB 0.306 63.523 63.200 0.028 0.000 0.790 52 S HN 0.264 nan 8.310 nan 0.000 0.504 53 G N 0.729 109.508 108.800 -0.037 0.000 2.153 53 G HA2 -0.232 3.729 3.960 0.001 0.000 0.252 53 G HA3 -0.232 3.729 3.960 0.001 0.000 0.252 53 G C -0.317 174.522 174.900 -0.103 0.000 0.994 53 G CA 0.353 45.407 45.100 -0.077 0.000 0.698 53 G HN 0.648 nan 8.290 nan 0.000 0.521 54 E N -1.141 119.000 120.200 -0.099 0.000 2.263 54 E HA 0.733 5.083 4.350 0.001 0.000 0.264 54 E C -0.926 175.527 176.600 -0.245 0.000 0.923 54 E CA -1.174 55.105 56.400 -0.201 0.000 0.802 54 E CB 2.297 31.858 29.700 -0.231 0.000 1.228 54 E HN 0.200 nan 8.360 nan 0.000 0.417 55 L N 2.245 123.238 121.223 -0.383 0.000 2.406 55 L HA 0.363 4.703 4.340 0.001 0.000 0.270 55 L C -1.570 175.054 176.870 -0.410 0.000 0.982 55 L CA -0.193 54.473 54.840 -0.289 0.000 0.843 55 L CB 0.662 42.605 42.059 -0.193 0.000 1.225 55 L HN 0.578 nan 8.230 nan 0.000 0.412 56 H N 2.521 121.553 119.070 -0.063 0.000 2.693 56 H HA 0.723 5.280 4.556 0.001 0.000 0.348 56 H C 0.821 176.108 175.328 -0.069 0.000 1.222 56 H CA -0.269 55.743 56.048 -0.060 0.000 1.270 56 H CB 1.423 31.156 29.762 -0.048 0.000 1.798 56 H HN 0.750 nan 8.280 nan 0.000 0.592 57 G N 0.355 109.201 108.800 0.076 0.000 2.305 57 G HA2 -0.287 3.673 3.960 0.001 0.000 0.287 57 G HA3 -0.287 3.673 3.960 0.001 0.000 0.287 57 G C 0.631 175.500 174.900 -0.051 0.000 1.036 57 G CA 0.717 45.818 45.100 0.002 0.000 0.887 57 G HN 0.511 nan 8.290 nan 0.000 0.505 58 L N -1.398 119.778 121.223 -0.078 0.000 2.240 58 L HA 0.242 4.582 4.340 0.001 0.000 0.211 58 L C 1.657 178.444 176.870 -0.138 0.000 1.106 58 L CA 1.660 56.433 54.840 -0.111 0.000 0.793 58 L CB 0.125 42.120 42.059 -0.106 0.000 0.927 58 L HN 0.502 nan 8.230 nan 0.000 0.446 59 T N -2.315 112.170 114.554 -0.115 0.000 2.658 59 T HA 0.347 4.698 4.350 0.001 0.000 0.305 59 T C -1.027 173.656 174.700 -0.030 0.000 1.551 59 T CA -0.090 61.954 62.100 -0.093 0.000 0.985 59 T CB 1.402 70.254 68.868 -0.026 0.000 1.731 59 T HN 0.119 nan 8.240 nan 0.000 0.486 60 T N -0.830 113.748 114.554 0.040 0.000 2.926 60 T HA 0.554 4.904 4.350 0.001 0.000 0.289 60 T C 0.896 175.693 174.700 0.161 0.000 1.054 60 T CA -0.487 61.657 62.100 0.073 0.000 1.015 60 T CB 1.747 70.643 68.868 0.048 0.000 1.167 60 T HN 0.548 nan 8.240 nan 0.000 0.526 61 E N 0.527 120.815 120.200 0.147 0.000 2.085 61 E HA -0.209 4.141 4.350 0.001 0.000 0.194 61 E C 1.622 178.331 176.600 0.183 0.000 0.994 61 E CA 1.697 58.209 56.400 0.186 0.000 0.801 61 E CB -0.174 29.603 29.700 0.127 0.000 0.743 61 E HN 0.865 nan 8.360 nan 0.000 0.453 62 E N 0.105 120.387 120.200 0.137 0.000 2.077 62 E HA -0.183 4.168 4.350 0.001 0.000 0.193 62 E C 2.024 178.718 176.600 0.158 0.000 0.989 62 E CA 1.221 57.693 56.400 0.120 0.000 0.800 62 E CB -0.045 29.706 29.700 0.083 0.000 0.746 62 E HN 0.310 nan 8.360 nan 0.000 0.452 63 E N -0.359 119.958 120.200 0.195 0.000 2.216 63 E HA -0.132 4.219 4.350 0.001 0.000 0.192 63 E C 0.183 177.065 176.600 0.470 0.000 0.988 63 E CA 0.051 56.608 56.400 0.262 0.000 0.834 63 E CB 0.061 29.863 29.700 0.171 0.000 0.772 63 E HN 0.098 nan 8.360 nan 0.000 0.479 64 F N 3.727 123.832 119.950 0.258 0.000 2.661 64 F HA 0.132 4.659 4.527 0.000 0.000 0.356 64 F C 0.168 176.058 175.800 0.150 0.000 1.244 64 F CA -1.153 56.983 58.000 0.227 0.000 1.290 64 F CB -0.539 38.536 39.000 0.126 0.000 1.677 64 F HN -0.193 nan 8.300 nan 0.000 0.649 65 V N 0.755 120.770 119.914 0.168 0.000 3.489 65 V HA 0.310 4.431 4.120 0.001 0.000 0.297 65 V C 0.713 176.775 176.094 -0.054 0.000 1.071 65 V CA -1.010 61.314 62.300 0.039 0.000 1.074 65 V CB 0.639 32.518 31.823 0.093 0.000 1.188 65 V HN 0.431 nan 8.190 nan 0.000 0.458 66 E N 0.725 120.895 120.200 -0.049 0.000 2.442 66 E HA 0.461 4.812 4.350 0.001 0.000 0.262 66 E C 0.060 176.633 176.600 -0.045 0.000 1.004 66 E CA 1.205 57.572 56.400 -0.055 0.000 0.928 66 E CB 0.543 30.220 29.700 -0.038 0.000 0.937 66 E HN 1.317 nan 8.360 nan 0.000 0.446 67 G N 2.894 111.664 108.800 -0.049 0.000 2.327 67 G HA2 0.220 4.180 3.960 0.001 0.000 0.291 67 G HA3 0.220 4.180 3.960 0.001 0.000 0.291 67 G C -1.276 173.493 174.900 -0.218 0.000 1.290 67 G CA -0.742 44.239 45.100 -0.198 0.000 0.857 67 G HN 0.472 nan 8.290 nan 0.000 0.520 68 I N 0.870 121.220 120.570 -0.366 0.000 2.362 68 I HA 0.467 4.638 4.170 0.001 0.000 0.289 68 I C -0.974 174.925 176.117 -0.363 0.000 0.994 68 I CA -0.642 60.515 61.300 -0.238 0.000 1.158 68 I CB 1.413 39.337 38.000 -0.127 0.000 1.315 68 I HN 0.388 nan 8.210 nan 0.000 0.451 69 Y N 4.907 124.984 120.300 -0.371 0.000 2.487 69 Y HA 0.521 5.072 4.550 0.000 0.000 0.337 69 Y C 0.000 175.727 175.900 -0.289 0.000 1.076 69 Y CA -0.844 57.031 58.100 -0.376 0.000 1.115 69 Y CB 1.828 39.841 38.460 -0.745 0.000 1.235 69 Y HN 0.384 nan 8.280 nan 0.000 0.468 70 K N 1.643 122.032 120.400 -0.020 0.000 2.426 70 K HA 0.702 5.022 4.320 0.001 0.000 0.254 70 K C -2.138 174.492 176.600 0.051 0.000 0.936 70 K CA -0.600 55.600 56.287 -0.146 0.000 0.801 70 K CB 1.350 33.418 32.500 -0.721 0.000 1.139 70 K HN 0.519 nan 8.250 nan 0.000 0.424 71 V N 4.151 124.123 119.914 0.097 0.000 2.347 71 V HA 0.244 4.365 4.120 0.001 0.000 0.280 71 V C -0.249 175.860 176.094 0.025 0.000 1.021 71 V CA -0.690 61.665 62.300 0.091 0.000 0.847 71 V CB 1.190 33.085 31.823 0.121 0.000 0.990 71 V HN 0.800 nan 8.190 nan 0.000 0.444 72 E N 5.886 126.103 120.200 0.028 0.000 2.134 72 E HA 0.452 4.802 4.350 0.001 0.000 0.278 72 E C -1.190 175.385 176.600 -0.043 0.000 0.959 72 E CA -0.532 55.831 56.400 -0.061 0.000 0.783 72 E CB 1.203 30.849 29.700 -0.090 0.000 1.095 72 E HN 0.661 nan 8.360 nan 0.000 0.399 73 I N 3.740 124.269 120.570 -0.069 0.000 2.354 73 I HA 0.112 4.283 4.170 0.001 0.000 0.292 73 I C -0.004 176.108 176.117 -0.009 0.000 0.989 73 I CA -0.718 60.544 61.300 -0.063 0.000 1.188 73 I CB 1.339 39.261 38.000 -0.131 0.000 1.342 73 I HN 0.494 nan 8.210 nan 0.000 0.457 74 D N 4.313 124.722 120.400 0.016 0.000 2.551 74 D HA 0.021 4.661 4.640 0.001 0.000 0.223 74 D C 1.491 177.822 176.300 0.052 0.000 1.144 74 D CA -0.035 54.005 54.000 0.066 0.000 1.025 74 D CB 0.597 41.447 40.800 0.084 0.000 1.085 74 D HN 0.684 nan 8.370 nan 0.000 0.506 75 T N -0.083 114.514 114.554 0.071 0.000 2.904 75 T HA -0.149 4.201 4.350 0.001 0.000 0.267 75 T C 1.829 176.662 174.700 0.222 0.000 1.059 75 T CA 0.626 62.786 62.100 0.100 0.000 1.137 75 T CB -0.073 68.880 68.868 0.142 0.000 0.879 75 T HN 0.250 nan 8.240 nan 0.000 0.467 76 K N 1.021 121.548 120.400 0.212 0.000 2.032 76 K HA -0.084 4.236 4.320 0.001 0.000 0.209 76 K C 2.594 179.295 176.600 0.168 0.000 1.048 76 K CA 1.541 57.953 56.287 0.208 0.000 0.927 76 K CB -0.361 32.214 32.500 0.124 0.000 0.712 76 K HN 0.330 nan 8.250 nan 0.000 0.441 77 S N -0.056 115.715 115.700 0.119 0.000 2.382 77 S HA -0.182 4.288 4.470 0.001 0.000 0.228 77 S C 1.589 176.224 174.600 0.059 0.000 1.027 77 S CA 1.336 59.585 58.200 0.082 0.000 0.991 77 S CB -0.453 62.788 63.200 0.069 0.000 0.823 77 S HN 0.436 nan 8.310 nan 0.000 0.469 78 Y N 0.654 120.897 120.300 -0.095 0.000 2.145 78 Y HA -0.188 4.363 4.550 0.001 0.000 0.286 78 Y C 1.816 177.572 175.900 -0.240 0.000 1.145 78 Y CA 1.401 59.358 58.100 -0.239 0.000 1.148 78 Y CB -0.451 37.759 38.460 -0.416 0.000 0.981 78 Y HN 0.294 nan 8.280 nan 0.000 0.507 79 W N 0.760 122.080 121.300 0.034 0.000 2.409 79 W HA -0.071 4.590 4.660 0.001 0.000 0.299 79 W C 2.386 178.862 176.519 -0.072 0.000 1.203 79 W CA 1.023 58.342 57.345 -0.044 0.000 1.298 79 W CB -0.196 29.304 29.460 0.068 0.000 1.127 79 W HN -0.168 nan 8.180 nan 0.000 0.528 80 K N 0.360 120.860 120.400 0.166 0.000 2.063 80 K HA -0.170 4.150 4.320 0.001 0.000 0.208 80 K C 2.191 178.806 176.600 0.025 0.000 1.048 80 K CA 1.545 57.885 56.287 0.089 0.000 0.928 80 K CB -0.703 31.841 32.500 0.073 0.000 0.713 80 K HN 0.128 nan 8.250 nan 0.000 0.442 81 A N 0.812 123.610 122.820 -0.035 0.000 2.131 81 A HA -0.120 4.200 4.320 0.001 0.000 0.220 81 A C 1.685 179.216 177.584 -0.089 0.000 1.158 81 A CA 1.257 53.250 52.037 -0.074 0.000 0.665 81 A CB -0.161 18.769 19.000 -0.118 0.000 0.795 81 A HN 0.105 nan 8.150 nan 0.000 0.460 82 L N -1.719 119.450 121.223 -0.089 0.000 2.607 82 L HA 0.316 4.656 4.340 0.001 0.000 0.228 82 L C 1.654 178.544 176.870 0.034 0.000 1.123 82 L CA 0.898 55.711 54.840 -0.045 0.000 0.890 82 L CB -0.343 41.690 42.059 -0.044 0.000 1.103 82 L HN 0.580 nan 8.230 nan 0.000 0.468 83 G N -0.163 108.663 108.800 0.044 0.000 2.141 83 G HA2 -0.254 3.707 3.960 0.001 0.000 0.242 83 G HA3 -0.254 3.707 3.960 0.001 0.000 0.242 83 G C 0.378 175.323 174.900 0.076 0.000 0.982 83 G CA 0.097 45.228 45.100 0.052 0.000 0.662 83 G HN 0.279 nan 8.290 nan 0.000 0.527 84 I N 1.044 121.687 120.570 0.121 0.000 2.412 84 I HA 0.503 4.674 4.170 0.001 0.000 0.296 84 I C 0.459 176.641 176.117 0.109 0.000 0.987 84 I CA -0.681 60.687 61.300 0.112 0.000 1.180 84 I CB 2.003 40.077 38.000 0.124 0.000 1.340 84 I HN 0.108 nan 8.210 nan 0.000 0.455 85 S N 7.870 123.609 115.700 0.066 0.000 2.423 85 S HA 0.441 4.912 4.470 0.001 0.000 0.317 85 S C -2.035 172.550 174.600 -0.026 0.000 1.065 85 S CA -1.311 56.917 58.200 0.047 0.000 1.111 85 S CB 0.279 63.509 63.200 0.050 0.000 0.968 85 S HN 0.401 nan 8.310 nan 0.000 0.474 86 P HA 0.251 nan 4.420 nan 0.000 0.281 86 P C 0.441 177.541 177.300 -0.333 0.000 1.264 86 P CA -0.683 62.268 63.100 -0.248 0.000 0.824 86 P CB 0.695 32.388 31.700 -0.012 0.000 1.092 87 F N 0.942 120.430 119.950 -0.771 0.000 2.118 87 F HA 0.003 4.530 4.527 0.001 0.000 0.293 87 F C 1.014 176.550 175.800 -0.440 0.000 1.102 87 F CA 1.023 58.581 58.000 -0.737 0.000 1.247 87 F CB -0.814 37.563 39.000 -1.038 0.000 1.017 87 F HN 0.316 nan 8.300 nan 0.000 0.475 88 H N 0.436 119.431 119.070 -0.125 0.000 2.562 88 H HA 0.140 4.696 4.556 0.001 0.000 0.352 88 H C 1.255 176.497 175.328 -0.143 0.000 1.125 88 H CA -0.082 55.880 56.048 -0.143 0.000 1.379 88 H CB 0.605 30.467 29.762 0.167 0.000 1.464 88 H HN 0.082 nan 8.280 nan 0.000 0.563 89 E N 1.241 121.361 120.200 -0.132 0.000 2.072 89 E HA -0.070 4.280 4.350 0.001 0.000 0.190 89 E C -0.015 176.556 176.600 -0.048 0.000 0.982 89 E CA 1.221 57.525 56.400 -0.161 0.000 0.803 89 E CB 0.089 29.598 29.700 -0.318 0.000 0.755 89 E HN 0.819 nan 8.360 nan 0.000 0.453 90 H N -3.350 115.759 119.070 0.065 0.000 2.917 90 H HA 0.661 5.218 4.556 0.001 0.000 0.299 90 H C -1.363 173.920 175.328 -0.075 0.000 1.418 90 H CA -0.664 55.386 56.048 0.003 0.000 1.138 90 H CB 0.723 30.475 29.762 -0.017 0.000 1.830 90 H HN -0.011 nan 8.280 nan 0.000 0.514 91 A N 0.530 123.349 122.820 -0.003 0.000 2.337 91 A HA 0.710 5.030 4.320 0.001 0.000 0.329 91 A C -1.052 176.495 177.584 -0.062 0.000 1.146 91 A CA -0.765 51.054 52.037 -0.362 0.000 0.800 91 A CB 0.947 19.293 19.000 -1.092 0.000 1.220 91 A HN 0.641 nan 8.150 nan 0.000 0.472 92 E N 0.286 120.496 120.200 0.017 0.000 2.222 92 E HA 0.584 4.935 4.350 0.001 0.000 0.267 92 E C -1.289 175.352 176.600 0.069 0.000 0.884 92 E CA -0.610 55.816 56.400 0.044 0.000 0.764 92 E CB 2.255 32.006 29.700 0.086 0.000 1.169 92 E HN 0.280 nan 8.360 nan 0.000 0.413 93 V N 2.607 122.565 119.914 0.074 0.000 2.409 93 V HA 0.425 4.546 4.120 0.001 0.000 0.290 93 V C -0.882 175.358 176.094 0.244 0.000 1.017 93 V CA -0.857 61.534 62.300 0.152 0.000 0.841 93 V CB 1.552 33.452 31.823 0.129 0.000 1.003 93 V HN 0.483 nan 8.190 nan 0.000 0.426 94 V N 6.690 126.755 119.914 0.252 0.000 2.409 94 V HA 0.727 4.848 4.120 0.001 0.000 0.291 94 V C -0.523 175.791 176.094 0.367 0.000 1.020 94 V CA -0.485 61.959 62.300 0.240 0.000 0.848 94 V CB 1.158 33.068 31.823 0.145 0.000 0.990 94 V HN 0.811 nan 8.190 nan 0.000 0.430 95 F N 1.180 121.195 119.950 0.107 0.000 2.645 95 F HA 0.771 5.298 4.527 0.001 0.000 0.310 95 F C -0.377 175.479 175.800 0.093 0.000 1.102 95 F CA -1.026 57.022 58.000 0.081 0.000 0.952 95 F CB 1.336 40.354 39.000 0.031 0.000 1.326 95 F HN 0.204 nan 8.300 nan 0.000 0.456 96 T N 2.095 116.743 114.554 0.157 0.000 2.806 96 T HA 0.722 5.072 4.350 0.001 0.000 0.290 96 T C -0.238 174.521 174.700 0.100 0.000 0.966 96 T CA -0.063 62.069 62.100 0.053 0.000 1.060 96 T CB 0.910 69.818 68.868 0.068 0.000 0.927 96 T HN 0.922 nan 8.240 nan 0.000 0.485 97 A N 3.575 126.375 122.820 -0.034 0.000 2.350 97 A HA 0.661 4.982 4.320 0.001 0.000 0.324 97 A C 0.522 178.060 177.584 -0.078 0.000 1.118 97 A CA -0.902 51.056 52.037 -0.132 0.000 0.783 97 A CB 0.444 19.062 19.000 -0.637 0.000 1.236 97 A HN 0.856 nan 8.150 nan 0.000 0.457 98 N N 1.352 120.097 118.700 0.074 0.000 2.721 98 N HA -0.153 4.588 4.740 0.001 0.000 0.249 98 N C -0.303 175.220 175.510 0.021 0.000 1.072 98 N CA 1.205 54.278 53.050 0.038 0.000 0.710 98 N CB -0.632 37.795 38.487 -0.101 0.000 0.993 98 N HN 0.755 nan 8.380 nan 0.000 0.547 99 D N -0.215 120.212 120.400 0.045 0.000 2.347 99 D HA 0.023 4.663 4.640 0.001 0.000 0.215 99 D C 0.426 176.742 176.300 0.027 0.000 0.976 99 D CA 0.886 54.903 54.000 0.027 0.000 0.884 99 D CB 0.195 41.013 40.800 0.030 0.000 0.915 99 D HN 0.262 nan 8.370 nan 0.000 0.526 100 S N -0.005 115.716 115.700 0.036 0.000 2.668 100 S HA 0.529 5.000 4.470 0.001 0.000 0.244 100 S C 0.439 175.054 174.600 0.024 0.000 1.140 100 S CA -0.158 58.059 58.200 0.027 0.000 1.134 100 S CB 1.274 64.491 63.200 0.028 0.000 0.954 100 S HN 0.394 nan 8.310 nan 0.000 0.490 101 G N 2.951 111.764 108.800 0.022 0.000 2.707 101 G HA2 -0.093 3.868 3.960 0.001 0.000 0.686 101 G HA3 -0.093 3.868 3.960 0.001 0.000 0.686 101 G C -3.410 171.507 174.900 0.028 0.000 1.315 101 G CA -1.319 43.793 45.100 0.020 0.000 0.832 101 G HN 0.149 nan 8.290 nan 0.000 0.573 102 P HA 0.341 nan 4.420 nan 0.000 0.267 102 P C -0.246 177.075 177.300 0.035 0.000 1.205 102 P CA 0.281 63.411 63.100 0.049 0.000 0.765 102 P CB 0.729 32.465 31.700 0.060 0.000 0.828 103 R N 2.596 123.127 120.500 0.052 0.000 2.855 103 R HA 0.510 4.850 4.340 0.001 0.000 0.266 103 R C 0.137 176.373 176.300 -0.107 0.000 1.034 103 R CA -1.027 55.004 56.100 -0.116 0.000 0.944 103 R CB 1.926 32.038 30.300 -0.314 0.000 1.219 103 R HN 0.484 nan 8.270 nan 0.000 0.474 104 R N 0.896 121.256 120.500 -0.234 0.000 2.393 104 R HA 0.431 4.771 4.340 0.001 0.000 0.310 104 R C -0.953 175.169 176.300 -0.297 0.000 0.968 104 R CA -0.493 55.551 56.100 -0.093 0.000 0.867 104 R CB 1.239 31.521 30.300 -0.030 0.000 1.124 104 R HN 0.441 nan 8.270 nan 0.000 0.450 105 Y N 0.381 120.723 120.300 0.071 0.000 2.364 105 Y HA 0.300 4.850 4.550 0.000 0.000 0.340 105 Y C 0.215 176.084 175.900 -0.053 0.000 0.975 105 Y CA -0.603 57.497 58.100 -0.001 0.000 1.089 105 Y CB 2.493 40.962 38.460 0.014 0.000 1.192 105 Y HN 0.394 nan 8.280 nan 0.000 0.454 106 T N 5.344 119.923 114.554 0.042 0.000 2.791 106 T HA 0.499 4.849 4.350 0.001 0.000 0.288 106 T C -0.449 174.229 174.700 -0.037 0.000 0.999 106 T CA -0.540 61.557 62.100 -0.006 0.000 0.952 106 T CB 0.269 69.126 68.868 -0.018 0.000 0.938 106 T HN 0.298 nan 8.240 nan 0.000 0.444 107 I N 3.267 123.799 120.570 -0.063 0.000 2.321 107 I HA 0.596 4.766 4.170 0.001 0.000 0.291 107 I C 0.392 176.468 176.117 -0.067 0.000 0.998 107 I CA -0.817 60.431 61.300 -0.087 0.000 1.227 107 I CB 0.948 38.884 38.000 -0.107 0.000 1.368 107 I HN 0.618 nan 8.210 nan 0.000 0.466 108 A N 5.533 128.323 122.820 -0.050 0.000 2.337 108 A HA 0.927 5.248 4.320 0.001 0.000 0.329 108 A C -0.491 177.079 177.584 -0.024 0.000 1.146 108 A CA -0.509 51.505 52.037 -0.039 0.000 0.800 108 A CB 1.616 20.602 19.000 -0.024 0.000 1.220 108 A HN 0.837 nan 8.150 nan 0.000 0.472 109 A N 1.233 124.035 122.820 -0.029 0.000 2.422 109 A HA 0.685 5.005 4.320 0.001 0.000 0.302 109 A C -1.484 176.107 177.584 0.012 0.000 1.041 109 A CA -0.393 51.641 52.037 -0.005 0.000 0.708 109 A CB 1.290 20.255 19.000 -0.060 0.000 1.257 109 A HN 1.637 nan 8.150 nan 0.000 0.414 110 L N 3.052 124.318 121.223 0.071 0.000 2.349 110 L HA 0.712 5.053 4.340 0.001 0.000 0.278 110 L C -1.316 175.660 176.870 0.177 0.000 0.996 110 L CA -0.259 54.639 54.840 0.097 0.000 0.825 110 L CB 1.107 43.220 42.059 0.090 0.000 1.243 110 L HN 0.627 nan 8.230 nan 0.000 0.412 111 L N 3.965 125.318 121.223 0.215 0.000 2.325 111 L HA 0.761 5.102 4.340 0.001 0.000 0.278 111 L C -0.010 177.194 176.870 0.557 0.000 1.023 111 L CA -0.521 54.556 54.840 0.396 0.000 0.811 111 L CB 1.743 44.012 42.059 0.350 0.000 1.249 111 L HN 0.712 nan 8.230 nan 0.000 0.431 112 S N 1.850 117.841 115.700 0.485 0.000 2.595 112 S HA 0.557 5.027 4.470 0.001 0.000 0.281 112 S C -2.278 172.233 174.600 -0.149 0.000 1.117 112 S CA -1.325 56.977 58.200 0.171 0.000 0.873 112 S CB 2.141 65.406 63.200 0.109 0.000 1.108 112 S HN 0.326 nan 8.310 nan 0.000 0.477 113 P HA -0.026 nan 4.420 nan 0.000 0.216 113 P C -0.014 177.096 177.300 -0.317 0.000 1.150 113 P CA 1.432 64.041 63.100 -0.819 0.000 0.843 113 P CB -0.031 31.300 31.700 -0.615 0.000 0.787 114 Y N -1.422 118.816 120.300 -0.104 0.000 2.612 114 Y HA 0.334 4.885 4.550 0.001 0.000 0.250 114 Y C 0.647 176.589 175.900 0.069 0.000 1.175 114 Y CA -0.145 57.927 58.100 -0.047 0.000 1.205 114 Y CB 0.464 38.824 38.460 -0.167 0.000 1.201 114 Y HN -0.096 nan 8.280 nan 0.000 0.532 115 S N -0.242 115.632 115.700 0.290 0.000 2.543 115 S HA 0.640 5.110 4.470 0.001 0.000 0.274 115 S C -1.547 173.212 174.600 0.264 0.000 1.149 115 S CA -0.686 57.652 58.200 0.231 0.000 0.866 115 S CB 1.125 64.386 63.200 0.102 0.000 1.111 115 S HN 0.222 nan 8.310 nan 0.000 0.457 116 Y N -0.502 119.855 120.300 0.096 0.000 2.571 116 Y HA 0.878 5.428 4.550 0.001 0.000 0.341 116 Y C -1.096 174.816 175.900 0.021 0.000 1.076 116 Y CA -0.921 57.208 58.100 0.049 0.000 1.029 116 Y CB 1.277 39.738 38.460 0.002 0.000 1.308 116 Y HN 0.801 nan 8.280 nan 0.000 0.461 117 S N 1.347 117.206 115.700 0.266 0.000 2.548 117 S HA 0.754 5.225 4.470 0.001 0.000 0.286 117 S C -1.115 173.601 174.600 0.194 0.000 1.098 117 S CA -0.890 57.404 58.200 0.156 0.000 0.930 117 S CB 1.976 65.223 63.200 0.077 0.000 1.070 117 S HN 0.904 nan 8.310 nan 0.000 0.480 118 T N 0.930 115.573 114.554 0.148 0.000 2.912 118 T HA 0.745 5.096 4.350 0.001 0.000 0.299 118 T C -1.113 173.617 174.700 0.050 0.000 1.052 118 T CA -0.226 61.932 62.100 0.098 0.000 0.996 118 T CB 1.856 70.790 68.868 0.110 0.000 1.070 118 T HN 0.703 nan 8.240 nan 0.000 0.465 119 T N 1.769 116.334 114.554 0.019 0.000 2.864 119 T HA 0.816 5.167 4.350 0.001 0.000 0.299 119 T C -1.648 173.037 174.700 -0.025 0.000 1.166 119 T CA -0.208 61.894 62.100 0.003 0.000 1.007 119 T CB 1.417 70.290 68.868 0.007 0.000 1.219 119 T HN 1.000 nan 8.240 nan 0.000 0.506 120 A N 1.823 124.625 122.820 -0.028 0.000 2.435 120 A HA 0.816 5.137 4.320 0.001 0.000 0.304 120 A C -1.344 176.224 177.584 -0.027 0.000 1.064 120 A CA -0.595 51.415 52.037 -0.046 0.000 0.727 120 A CB 1.756 20.707 19.000 -0.083 0.000 1.284 120 A HN 0.789 nan 8.150 nan 0.000 0.415 121 V N 1.681 121.575 119.914 -0.032 0.000 2.444 121 V HA 0.539 4.659 4.120 0.001 0.000 0.294 121 V C -0.536 175.513 176.094 -0.075 0.000 1.022 121 V CA -0.587 61.688 62.300 -0.040 0.000 0.850 121 V CB 1.266 33.069 31.823 -0.033 0.000 0.992 121 V HN 0.644 nan 8.190 nan 0.000 0.426 122 V N 3.687 123.537 119.914 -0.106 0.000 2.448 122 V HA 0.627 4.748 4.120 0.001 0.000 0.295 122 V C 0.167 176.153 176.094 -0.180 0.000 1.025 122 V CA -0.158 62.005 62.300 -0.228 0.000 0.859 122 V CB 1.966 33.661 31.823 -0.213 0.000 0.988 122 V HN 0.946 nan 8.190 nan 0.000 0.431 123 T N 3.397 117.826 114.554 -0.209 0.000 2.887 123 T HA 0.355 4.706 4.350 0.001 0.000 0.288 123 T C -0.306 174.317 174.700 -0.127 0.000 1.021 123 T CA -0.559 61.463 62.100 -0.129 0.000 1.000 123 T CB 1.516 70.333 68.868 -0.086 0.000 1.034 123 T HN 0.652 nan 8.240 nan 0.000 0.467 124 N N 3.311 121.964 118.700 -0.078 0.000 2.437 124 N HA 0.290 5.031 4.740 0.001 0.000 0.243 124 N C -2.219 173.269 175.510 -0.035 0.000 1.041 124 N CA -1.638 51.380 53.050 -0.053 0.000 0.940 124 N CB 0.508 38.973 38.487 -0.037 0.000 1.133 124 N HN 0.268 nan 8.380 nan 0.000 0.506 125 P HA -0.137 nan 4.420 nan 0.000 0.198 125 P C -1.007 176.292 177.300 -0.001 0.000 0.910 125 P CA 0.850 63.945 63.100 -0.009 0.000 1.202 125 P CB -0.403 31.302 31.700 0.008 0.000 1.231 126 K N 0.446 120.844 120.400 -0.004 0.000 5.560 126 K HA -0.065 4.255 4.320 0.001 0.000 0.669 126 K C -0.155 176.443 176.600 -0.003 0.000 2.466 126 K CA 0.196 56.482 56.287 -0.001 0.000 1.913 126 K CB -0.534 31.969 32.500 0.005 0.000 2.891 126 K HN 0.512 nan 8.250 nan 0.000 0.152 127 E N 0.000 120.198 120.200 -0.004 0.000 2.725 127 E HA 0.000 4.350 4.350 0.001 0.000 0.291 127 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 127 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440