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 6gch_1_F DATA FIRST_RESID 16 DATA SEQUENCE IVNGEEAVPG SWPWQVSLQD KTGFHFcGGS LINENWVVTA AHcGVTTSDV DATA SEQUENCE VVAGEFDQGS SSEKIQKLKI AKVFKNSKYN SLTINNDITL LKLSTAASFS DATA SEQUENCE QTVSAVCLPS ASDDFAAGTT CVTTGWGLTR Y 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.105 176.117 -0.020 0.000 1.063 16 I CA 0.000 61.277 61.300 -0.038 0.000 1.566 16 I CB 0.000 37.955 38.000 -0.075 0.000 1.214 17 V N 6.291 126.199 119.914 -0.009 0.000 2.333 17 V HA 0.438 4.558 4.120 -0.000 0.000 0.274 17 V C 0.248 176.341 176.094 -0.002 0.000 1.028 17 V CA -0.121 62.181 62.300 0.005 0.000 0.851 17 V CB 0.842 32.677 31.823 0.021 0.000 1.000 17 V HN 0.943 nan 8.190 nan 0.000 0.456 18 N N 2.728 121.428 118.700 -0.001 0.000 3.049 18 N HA -0.120 4.620 4.740 -0.000 0.000 0.243 18 N C 0.499 176.004 175.510 -0.008 0.000 1.053 18 N CA 1.057 54.106 53.050 -0.001 0.000 0.869 18 N CB -1.140 37.347 38.487 0.001 0.000 1.114 18 N HN 0.835 nan 8.380 nan 0.000 0.547 19 G N -0.201 108.589 108.800 -0.018 0.000 2.494 19 G HA2 0.565 4.525 3.960 -0.000 0.000 0.270 19 G HA3 0.565 4.525 3.960 -0.000 0.000 0.270 19 G C -0.243 174.650 174.900 -0.010 0.000 1.423 19 G CA -0.190 44.895 45.100 -0.025 0.000 1.055 19 G HN 0.259 nan 8.290 nan 0.000 0.536 20 E N -1.200 118.997 120.200 -0.005 0.000 2.383 20 E HA 0.307 4.657 4.350 -0.000 0.000 0.275 20 E C -1.039 175.575 176.600 0.023 0.000 0.918 20 E CA -0.771 55.637 56.400 0.015 0.000 0.764 20 E CB 2.387 32.107 29.700 0.033 0.000 1.252 20 E HN 0.564 nan 8.360 nan 0.000 0.449 21 E N 1.194 121.417 120.200 0.039 0.000 2.413 21 E HA 0.288 4.638 4.350 -0.000 0.000 0.263 21 E C -0.856 175.827 176.600 0.139 0.000 1.015 21 E CA -0.184 56.264 56.400 0.081 0.000 0.916 21 E CB 0.608 30.376 29.700 0.113 0.000 0.947 21 E HN 0.529 nan 8.360 nan 0.000 0.440 22 A N 3.488 126.439 122.820 0.219 0.000 2.256 22 A HA 0.403 4.723 4.320 -0.000 0.000 0.318 22 A C -0.617 177.022 177.584 0.092 0.000 1.103 22 A CA -0.750 51.418 52.037 0.218 0.000 0.860 22 A CB 1.105 20.331 19.000 0.377 0.000 1.182 22 A HN 0.492 nan 8.150 nan 0.000 0.501 23 V N 2.536 122.388 119.914 -0.103 0.000 2.508 23 V HA 0.192 4.312 4.120 -0.000 0.000 0.281 23 V C -2.051 173.764 176.094 -0.465 0.000 1.041 23 V CA -1.029 61.100 62.300 -0.285 0.000 1.016 23 V CB 0.489 32.151 31.823 -0.267 0.000 0.984 23 V HN 0.730 nan 8.190 nan 0.000 0.478 24 P HA 0.013 nan 4.420 nan 0.000 0.259 24 P C 1.006 178.028 177.300 -0.464 0.000 1.163 24 P CA 1.415 63.880 63.100 -1.058 0.000 0.760 24 P CB 0.133 31.154 31.700 -1.132 0.000 0.762 25 G N 3.182 111.812 108.800 -0.284 0.000 2.187 25 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.261 25 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.261 25 G C 1.014 175.726 174.900 -0.314 0.000 1.000 25 G CA 0.676 45.644 45.100 -0.221 0.000 0.718 25 G HN 0.615 nan 8.290 nan 0.000 0.519 26 S N -2.052 113.394 115.700 -0.423 0.000 2.522 26 S HA 0.151 4.621 4.470 -0.000 0.000 0.227 26 S C 0.672 174.761 174.600 -0.852 0.000 0.986 26 S CA 0.636 58.451 58.200 -0.642 0.000 0.929 26 S CB -0.152 62.578 63.200 -0.783 0.000 0.769 26 S HN 0.652 nan 8.310 nan 0.000 0.529 27 W N 2.256 123.282 121.300 -0.457 0.000 2.148 27 W HA 0.434 5.094 4.660 -0.000 0.000 0.288 27 W C -2.186 173.754 176.519 -0.965 0.000 0.920 27 W CA -2.043 54.828 57.345 -0.789 0.000 1.904 27 W CB 0.995 30.148 29.460 -0.510 0.000 2.083 27 W HN 0.063 nan 8.180 nan 0.000 0.398 28 P HA -0.170 nan 4.420 nan 0.000 0.225 28 P C 0.751 177.820 177.300 -0.385 0.000 1.148 28 P CA 1.463 64.247 63.100 -0.526 0.000 0.779 28 P CB 0.078 31.557 31.700 -0.367 0.000 0.780 29 W N -0.180 121.125 121.300 0.007 0.000 3.197 29 W HA 0.357 5.017 4.660 -0.000 0.000 0.274 29 W C 0.693 177.240 176.519 0.047 0.000 1.297 29 W CA -0.534 56.805 57.345 -0.009 0.000 1.662 29 W CB -1.421 28.041 29.460 0.003 0.000 1.106 29 W HN -0.131 nan 8.180 nan 0.000 0.663 30 Q N 3.083 122.818 119.800 -0.108 0.000 2.286 30 Q HA 0.336 4.676 4.340 -0.000 0.000 0.267 30 Q C -0.239 175.859 176.000 0.163 0.000 1.028 30 Q CA -0.234 55.603 55.803 0.056 0.000 0.901 30 Q CB 0.965 29.669 28.738 -0.058 0.000 1.183 30 Q HN 0.240 nan 8.270 nan 0.000 0.392 31 V N 0.698 120.744 119.914 0.219 0.000 3.046 31 V HA 0.806 4.926 4.120 -0.000 0.000 0.316 31 V C -0.545 175.694 176.094 0.241 0.000 1.104 31 V CA -0.961 61.463 62.300 0.207 0.000 1.006 31 V CB 2.117 34.018 31.823 0.130 0.000 1.058 31 V HN 0.651 nan 8.190 nan 0.000 0.440 32 S N 1.394 117.146 115.700 0.087 0.000 2.454 32 S HA 0.712 5.182 4.470 -0.000 0.000 0.306 32 S C -0.673 173.857 174.600 -0.117 0.000 1.100 32 S CA -0.651 57.531 58.200 -0.031 0.000 1.087 32 S CB 0.654 63.676 63.200 -0.297 0.000 1.019 32 S HN 0.711 nan 8.310 nan 0.000 0.480 33 L N 4.956 126.010 121.223 -0.282 0.000 2.260 33 L HA 0.455 4.795 4.340 -0.000 0.000 0.289 33 L C -0.084 176.549 176.870 -0.395 0.000 1.057 33 L CA -0.218 54.365 54.840 -0.428 0.000 0.811 33 L CB 0.932 42.488 42.059 -0.838 0.000 1.184 33 L HN 0.602 nan 8.230 nan 0.000 0.429 34 Q N 1.784 121.569 119.800 -0.026 0.000 2.372 34 Q HA 0.312 4.652 4.340 -0.000 0.000 0.273 34 Q C -1.148 175.029 176.000 0.294 0.000 1.078 34 Q CA -1.067 54.827 55.803 0.152 0.000 0.806 34 Q CB 2.778 31.536 28.738 0.032 0.000 1.332 34 Q HN 0.597 nan 8.270 nan 0.000 0.435 35 D N 0.212 120.806 120.400 0.323 0.000 2.411 35 D HA 0.022 4.662 4.640 -0.000 0.000 0.251 35 D C 0.642 177.001 176.300 0.099 0.000 1.201 35 D CA -0.602 53.486 54.000 0.147 0.000 0.996 35 D CB 0.726 41.540 40.800 0.023 0.000 1.101 35 D HN 0.559 nan 8.370 nan 0.000 0.504 36 K N -1.237 119.190 120.400 0.044 0.000 2.360 36 K HA -0.131 4.189 4.320 -0.000 0.000 0.201 36 K C 1.211 177.832 176.600 0.035 0.000 1.046 36 K CA 1.054 57.359 56.287 0.029 0.000 0.940 36 K CB -0.493 32.012 32.500 0.008 0.000 0.748 36 K HN 0.308 nan 8.250 nan 0.000 0.465 37 T N -0.041 114.543 114.554 0.050 0.000 3.088 37 T HA 0.100 4.450 4.350 -0.000 0.000 0.259 37 T C 1.217 175.974 174.700 0.095 0.000 1.122 37 T CA 0.893 63.029 62.100 0.060 0.000 1.095 37 T CB 0.016 68.910 68.868 0.044 0.000 0.930 37 T HN 0.695 nan 8.240 nan 0.000 0.508 38 G N 1.106 109.971 108.800 0.109 0.000 2.195 38 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.246 38 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.246 38 G C 0.100 175.075 174.900 0.124 0.000 0.984 38 G CA -0.217 44.935 45.100 0.087 0.000 0.633 38 G HN 0.530 nan 8.290 nan 0.000 0.525 39 F N 3.092 123.069 119.950 0.045 0.000 2.533 39 F HA 0.531 5.058 4.527 0.000 0.000 0.378 39 F C 0.981 176.863 175.800 0.136 0.000 1.070 39 F CA -0.563 57.484 58.000 0.080 0.000 1.172 39 F CB 0.202 39.245 39.000 0.071 0.000 1.085 39 F HN 0.330 nan 8.300 nan 0.000 0.552 40 H N 7.397 126.120 119.070 -0.579 0.000 2.955 40 H HA 0.150 4.706 4.556 0.000 0.000 0.290 40 H C 0.188 175.184 175.328 -0.554 0.000 1.047 40 H CA 0.331 56.080 56.048 -0.499 0.000 1.484 40 H CB 0.221 29.672 29.762 -0.519 0.000 1.501 40 H HN 0.625 nan 8.280 nan 0.000 0.521 41 F N 1.755 121.278 119.950 -0.712 0.000 2.711 41 F HA 0.405 4.932 4.527 0.000 0.000 0.296 41 F C -0.270 175.331 175.800 -0.332 0.000 1.096 41 F CA -0.550 57.279 58.000 -0.285 0.000 1.280 41 F CB 0.110 39.178 39.000 0.113 0.000 1.060 41 F HN 0.449 nan 8.300 nan 0.000 0.608 42 c N 0.323 118.155 118.600 -1.281 0.000 3.340 42 c HA 0.844 5.414 4.570 -0.000 0.000 0.333 42 c C 0.500 174.237 174.090 -0.588 0.000 1.464 42 c CA -0.380 55.484 56.329 -0.776 0.000 1.337 42 c CB 1.253 43.385 42.510 -0.631 0.000 1.740 42 c HN 0.662 nan 8.230 nan 0.000 0.450 43 G N -0.571 108.103 108.800 -0.211 0.000 2.597 43 G HA2 0.798 4.758 3.960 -0.000 0.000 0.317 43 G HA3 0.798 4.758 3.960 -0.000 0.000 0.317 43 G C -0.611 174.264 174.900 -0.042 0.000 1.230 43 G CA 0.113 45.219 45.100 0.010 0.000 0.996 43 G HN 1.282 nan 8.290 nan 0.000 0.490 44 G N -1.495 107.332 108.800 0.044 0.000 2.687 44 G HA2 0.585 4.545 3.960 -0.000 0.000 0.291 44 G HA3 0.585 4.545 3.960 -0.000 0.000 0.291 44 G C -1.345 173.632 174.900 0.129 0.000 1.420 44 G CA -0.394 44.739 45.100 0.056 0.000 0.796 44 G HN 0.918 nan 8.290 nan 0.000 0.485 45 S N -0.440 115.347 115.700 0.146 0.000 2.677 45 S HA 0.378 4.848 4.470 -0.000 0.000 0.283 45 S C -0.627 174.100 174.600 0.211 0.000 1.159 45 S CA -0.452 57.881 58.200 0.221 0.000 1.001 45 S CB 1.428 64.722 63.200 0.156 0.000 1.032 45 S HN 0.542 nan 8.310 nan 0.000 0.487 46 L N 4.288 125.675 121.223 0.274 0.000 2.456 46 L HA 0.280 4.620 4.340 -0.000 0.000 0.277 46 L C 1.527 178.548 176.870 0.251 0.000 1.124 46 L CA 0.017 55.019 54.840 0.269 0.000 0.880 46 L CB 0.196 42.398 42.059 0.237 0.000 1.192 46 L HN 0.790 nan 8.230 nan 0.000 0.463 47 I N 1.156 121.869 120.570 0.238 0.000 3.427 47 I HA 0.184 4.354 4.170 -0.000 0.000 0.288 47 I C 0.499 176.767 176.117 0.252 0.000 1.249 47 I CA 0.102 61.504 61.300 0.169 0.000 1.421 47 I CB -0.151 37.905 38.000 0.093 0.000 1.086 47 I HN 0.790 nan 8.210 nan 0.000 0.448 48 N N 0.205 119.143 118.700 0.397 0.000 3.355 48 N HA 0.057 4.797 4.740 -0.000 0.000 0.238 48 N C -0.685 175.131 175.510 0.509 0.000 1.466 48 N CA -0.592 52.738 53.050 0.466 0.000 0.882 48 N CB 0.801 39.454 38.487 0.277 0.000 1.406 48 N HN -0.097 nan 8.380 nan 0.000 0.500 49 E N -0.427 119.787 120.200 0.022 0.000 2.409 49 E HA 0.037 4.387 4.350 -0.000 0.000 0.198 49 E C 0.382 176.976 176.600 -0.011 0.000 1.024 49 E CA 0.902 57.165 56.400 -0.230 0.000 0.861 49 E CB -0.063 29.216 29.700 -0.702 0.000 0.788 49 E HN 0.359 nan 8.360 nan 0.000 0.521 50 N N -1.176 117.556 118.700 0.053 0.000 2.166 50 N HA 0.063 4.803 4.740 -0.000 0.000 0.213 50 N C -0.958 174.321 175.510 -0.384 0.000 1.222 50 N CA 0.169 53.130 53.050 -0.148 0.000 0.900 50 N CB 0.692 39.079 38.487 -0.167 0.000 1.055 50 N HN 0.047 nan 8.380 nan 0.000 0.515 51 W N 0.785 122.138 121.300 0.087 0.000 2.957 51 W HA 0.511 5.171 4.660 -0.000 0.000 0.336 51 W C -0.681 175.902 176.519 0.107 0.000 1.087 51 W CA -0.573 56.824 57.345 0.087 0.000 1.235 51 W CB 1.120 30.610 29.460 0.050 0.000 1.399 51 W HN -0.422 nan 8.180 nan 0.000 0.480 52 V N 3.438 123.543 119.914 0.319 0.000 2.513 52 V HA 0.556 4.676 4.120 -0.000 0.000 0.299 52 V C -0.521 175.699 176.094 0.211 0.000 1.035 52 V CA -1.131 61.305 62.300 0.225 0.000 0.889 52 V CB 1.636 33.546 31.823 0.145 0.000 0.988 52 V HN 0.312 nan 8.190 nan 0.000 0.440 53 V N 4.021 124.025 119.914 0.150 0.000 2.398 53 V HA 0.704 4.824 4.120 -0.000 0.000 0.286 53 V C 0.199 176.324 176.094 0.051 0.000 1.026 53 V CA 0.246 62.601 62.300 0.092 0.000 0.868 53 V CB 1.811 33.669 31.823 0.059 0.000 0.982 53 V HN 1.077 nan 8.190 nan 0.000 0.443 54 T N 3.591 118.156 114.554 0.018 0.000 2.647 54 T HA 0.761 5.111 4.350 -0.000 0.000 0.295 54 T C -1.007 173.649 174.700 -0.073 0.000 1.126 54 T CA 0.129 62.208 62.100 -0.036 0.000 1.040 54 T CB 1.755 70.589 68.868 -0.057 0.000 1.472 54 T HN 0.869 nan 8.240 nan 0.000 0.500 55 A N 0.753 123.484 122.820 -0.148 0.000 2.290 55 A HA 0.733 5.053 4.320 -0.000 0.000 0.310 55 A C 1.478 178.871 177.584 -0.317 0.000 1.202 55 A CA 0.226 52.131 52.037 -0.220 0.000 0.837 55 A CB 0.363 19.188 19.000 -0.292 0.000 1.139 55 A HN 1.213 nan 8.150 nan 0.000 0.509 56 A N 1.839 124.438 122.820 -0.368 0.000 1.896 56 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 56 A C 1.879 179.186 177.584 -0.462 0.000 1.206 56 A CA 2.163 53.860 52.037 -0.568 0.000 0.647 56 A CB -1.349 16.832 19.000 -1.365 0.000 0.828 56 A HN 1.214 nan 8.150 nan 0.000 0.455 57 H N -1.671 117.172 119.070 -0.380 0.000 2.541 57 H HA -0.105 4.451 4.556 -0.000 0.000 0.289 57 H C 1.668 177.021 175.328 0.043 0.000 1.054 57 H CA 1.321 57.343 56.048 -0.044 0.000 1.250 57 H CB -0.694 29.118 29.762 0.084 0.000 1.369 57 H HN 0.433 nan 8.280 nan 0.000 0.578 58 c N 1.161 119.544 118.600 -0.362 0.000 2.500 58 c HA 0.163 4.733 4.570 -0.000 0.000 0.273 58 c C 1.914 176.104 174.090 0.168 0.000 1.428 58 c CA 0.745 57.009 56.329 -0.108 0.000 1.766 58 c CB -1.262 41.115 42.510 -0.222 0.000 1.817 58 c HN 0.903 nan 8.230 nan 0.000 0.543 59 G N 1.569 110.413 108.800 0.075 0.000 2.395 59 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.300 59 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.300 59 G C 0.063 175.009 174.900 0.076 0.000 0.998 59 G CA 0.410 45.549 45.100 0.066 0.000 1.046 59 G HN 0.443 nan 8.290 nan 0.000 0.513 60 V N 0.619 120.615 119.914 0.137 0.000 2.740 60 V HA 0.566 4.686 4.120 -0.000 0.000 0.303 60 V C 1.161 177.298 176.094 0.071 0.000 1.054 60 V CA 0.627 63.036 62.300 0.182 0.000 1.106 60 V CB 1.108 33.047 31.823 0.194 0.000 0.957 60 V HN 0.940 nan 8.190 nan 0.000 0.486 61 T N -0.602 113.982 114.554 0.050 0.000 2.888 61 T HA 0.347 4.697 4.350 -0.000 0.000 0.288 61 T C 0.875 175.583 174.700 0.014 0.000 1.063 61 T CA 0.102 62.206 62.100 0.008 0.000 1.010 61 T CB 1.652 70.505 68.868 -0.024 0.000 1.214 61 T HN 0.790 nan 8.240 nan 0.000 0.533 62 T N -1.483 113.066 114.554 -0.009 0.000 3.160 62 T HA 0.085 4.435 4.350 -0.000 0.000 0.257 62 T C 1.433 176.129 174.700 -0.006 0.000 1.147 62 T CA 0.530 62.623 62.100 -0.013 0.000 1.064 62 T CB -0.623 68.226 68.868 -0.033 0.000 0.949 62 T HN 0.468 nan 8.240 nan 0.000 0.526 63 S N 0.979 116.676 115.700 -0.005 0.000 2.517 63 S HA 0.144 4.614 4.470 -0.000 0.000 0.214 63 S C 0.369 174.978 174.600 0.015 0.000 0.991 63 S CA -0.349 57.847 58.200 -0.005 0.000 0.906 63 S CB 0.036 63.223 63.200 -0.021 0.000 0.789 63 S HN 0.560 nan 8.310 nan 0.000 0.513 64 D N 1.423 121.846 120.400 0.039 0.000 2.344 64 D HA 0.355 4.995 4.640 -0.000 0.000 0.244 64 D C -0.344 176.005 176.300 0.082 0.000 1.134 64 D CA 0.015 54.078 54.000 0.104 0.000 0.930 64 D CB 1.529 42.458 40.800 0.215 0.000 1.175 64 D HN 0.020 nan 8.370 nan 0.000 0.437 65 V N 0.827 120.799 119.914 0.097 0.000 2.823 65 V HA 0.385 4.505 4.120 -0.000 0.000 0.312 65 V C -0.970 175.147 176.094 0.038 0.000 1.072 65 V CA -0.603 61.729 62.300 0.053 0.000 0.937 65 V CB 2.140 33.986 31.823 0.038 0.000 1.013 65 V HN 0.241 nan 8.190 nan 0.000 0.430 66 V N 6.753 126.682 119.914 0.024 0.000 2.350 66 V HA 0.423 4.543 4.120 -0.000 0.000 0.276 66 V C -0.191 175.913 176.094 0.016 0.000 1.028 66 V CA -0.429 61.881 62.300 0.018 0.000 0.860 66 V CB 1.501 33.343 31.823 0.032 0.000 0.990 66 V HN 0.663 nan 8.190 nan 0.000 0.453 67 V N 4.945 124.859 119.914 0.000 0.000 2.328 67 V HA 0.718 4.838 4.120 -0.000 0.000 0.278 67 V C 0.496 176.607 176.094 0.029 0.000 1.021 67 V CA -0.415 61.882 62.300 -0.005 0.000 0.838 67 V CB 1.277 33.064 31.823 -0.059 0.000 0.999 67 V HN 0.931 nan 8.190 nan 0.000 0.447 68 A N 3.484 126.333 122.820 0.049 0.000 2.324 68 A HA 0.753 5.073 4.320 -0.000 0.000 0.330 68 A C 1.072 178.696 177.584 0.067 0.000 1.165 68 A CA 0.059 52.139 52.037 0.072 0.000 0.813 68 A CB 0.988 20.041 19.000 0.087 0.000 1.197 68 A HN 1.997 nan 8.150 nan 0.000 0.484 69 G N 0.888 109.733 108.800 0.075 0.000 2.221 69 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.265 69 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.265 69 G C 0.086 175.050 174.900 0.107 0.000 1.041 69 G CA 0.764 45.905 45.100 0.068 0.000 0.807 69 G HN 1.206 nan 8.290 nan 0.000 0.502 70 E N -1.531 118.762 120.200 0.155 0.000 2.250 70 E HA 0.766 5.116 4.350 -0.000 0.000 0.265 70 E C 0.583 177.429 176.600 0.410 0.000 1.033 70 E CA -0.940 55.572 56.400 0.187 0.000 0.888 70 E CB 0.701 30.429 29.700 0.047 0.000 1.151 70 E HN 0.426 nan 8.360 nan 0.000 0.412 71 F N 0.992 121.081 119.950 0.232 0.000 2.533 71 F HA 0.308 4.835 4.527 -0.000 0.000 0.313 71 F C -0.643 175.360 175.800 0.338 0.000 0.834 71 F CA -0.188 57.983 58.000 0.285 0.000 1.061 71 F CB 0.887 39.956 39.000 0.115 0.000 0.915 71 F HN 0.455 nan 8.300 nan 0.000 0.693 72 D N 1.423 121.859 120.400 0.060 0.000 2.454 72 D HA 0.217 4.857 4.640 -0.000 0.000 0.247 72 D C 0.527 176.785 176.300 -0.071 0.000 1.129 72 D CA -0.042 53.890 54.000 -0.113 0.000 0.877 72 D CB 1.523 42.283 40.800 -0.067 0.000 1.082 72 D HN 0.342 nan 8.370 nan 0.000 0.537 73 Q N 1.743 121.445 119.800 -0.164 0.000 2.368 73 Q HA -0.068 4.272 4.340 -0.000 0.000 0.210 73 Q C 1.288 177.198 176.000 -0.150 0.000 0.982 73 Q CA 1.100 56.739 55.803 -0.274 0.000 0.884 73 Q CB 0.345 28.823 28.738 -0.432 0.000 0.933 73 Q HN 0.498 nan 8.270 nan 0.000 0.460 74 G N -0.032 108.710 108.800 -0.097 0.000 3.277 74 G HA2 0.055 4.015 3.960 -0.000 0.000 0.243 74 G HA3 0.055 4.015 3.960 -0.000 0.000 0.243 74 G C 0.007 174.891 174.900 -0.027 0.000 1.107 74 G CA -0.235 44.831 45.100 -0.056 0.000 0.771 74 G HN 0.094 nan 8.290 nan 0.000 0.544 75 S N 0.019 115.709 115.700 -0.016 0.000 2.537 75 S HA 0.404 4.874 4.470 -0.000 0.000 0.275 75 S C 1.410 176.016 174.600 0.010 0.000 1.272 75 S CA 0.253 58.462 58.200 0.015 0.000 1.050 75 S CB 1.554 64.787 63.200 0.054 0.000 0.961 75 S HN 0.167 nan 8.310 nan 0.000 0.496 76 S N 2.729 118.437 115.700 0.013 0.000 2.517 76 S HA 0.052 4.522 4.470 -0.000 0.000 0.214 76 S C 1.192 175.801 174.600 0.016 0.000 0.991 76 S CA 0.560 58.766 58.200 0.010 0.000 0.906 76 S CB -0.219 62.986 63.200 0.008 0.000 0.789 76 S HN 0.827 nan 8.310 nan 0.000 0.513 77 S N 0.469 116.183 115.700 0.024 0.000 2.583 77 S HA 0.382 4.852 4.470 -0.000 0.000 0.239 77 S C -0.125 174.494 174.600 0.032 0.000 0.966 77 S CA -0.627 57.588 58.200 0.025 0.000 0.973 77 S CB -0.159 63.057 63.200 0.026 0.000 0.794 77 S HN 0.472 nan 8.310 nan 0.000 0.463 78 E N 1.758 121.980 120.200 0.036 0.000 2.197 78 E HA 0.224 4.574 4.350 -0.000 0.000 0.281 78 E C -0.466 176.153 176.600 0.033 0.000 0.995 78 E CA -0.501 55.927 56.400 0.046 0.000 0.808 78 E CB 0.947 30.686 29.700 0.065 0.000 1.093 78 E HN 0.148 nan 8.360 nan 0.000 0.394 79 K N 5.695 126.114 120.400 0.032 0.000 2.518 79 K HA 0.147 4.467 4.320 -0.000 0.000 0.244 79 K C 0.108 176.727 176.600 0.032 0.000 1.232 79 K CA -0.148 56.155 56.287 0.027 0.000 1.189 79 K CB -0.527 31.987 32.500 0.022 0.000 1.737 79 K HN 0.516 nan 8.250 nan 0.000 0.333 80 I N -0.994 119.595 120.570 0.031 0.000 2.834 80 I HA 0.206 4.376 4.170 -0.000 0.000 0.305 80 I C -0.459 175.676 176.117 0.030 0.000 1.008 80 I CA -0.804 60.515 61.300 0.033 0.000 1.273 80 I CB 0.847 38.862 38.000 0.024 0.000 1.432 80 I HN 0.183 nan 8.210 nan 0.000 0.557 81 Q N 3.177 122.998 119.800 0.036 0.000 2.357 81 Q HA 0.384 4.724 4.340 -0.000 0.000 0.266 81 Q C -1.338 174.681 176.000 0.031 0.000 1.021 81 Q CA -0.672 55.155 55.803 0.039 0.000 0.784 81 Q CB 1.924 30.696 28.738 0.057 0.000 1.243 81 Q HN 0.507 nan 8.270 nan 0.000 0.465 82 K N 3.683 124.096 120.400 0.022 0.000 2.184 82 K HA 0.311 4.631 4.320 -0.000 0.000 0.259 82 K C -0.615 175.995 176.600 0.018 0.000 1.119 82 K CA -0.108 56.189 56.287 0.016 0.000 0.991 82 K CB 0.271 32.776 32.500 0.009 0.000 1.522 82 K HN 0.376 nan 8.250 nan 0.000 0.405 83 L N 2.792 124.028 121.223 0.023 0.000 2.312 83 L HA 0.303 4.643 4.340 -0.000 0.000 0.281 83 L C 0.185 177.062 176.870 0.012 0.000 1.070 83 L CA -0.805 54.047 54.840 0.019 0.000 0.805 83 L CB 0.803 42.880 42.059 0.030 0.000 1.174 83 L HN 0.340 nan 8.230 nan 0.000 0.434 84 K N 3.216 123.617 120.400 0.001 0.000 2.154 84 K HA 0.527 4.847 4.320 -0.000 0.000 0.264 84 K C -0.707 175.882 176.600 -0.018 0.000 1.008 84 K CA -0.248 56.036 56.287 -0.005 0.000 0.937 84 K CB 1.165 33.660 32.500 -0.009 0.000 1.002 84 K HN 0.416 nan 8.250 nan 0.000 0.469 85 I N 2.468 123.028 120.570 -0.016 0.000 2.359 85 I HA 0.134 4.304 4.170 -0.000 0.000 0.284 85 I C 0.831 176.922 176.117 -0.044 0.000 1.018 85 I CA -0.328 60.955 61.300 -0.028 0.000 1.173 85 I CB 1.578 39.577 38.000 -0.003 0.000 1.326 85 I HN 0.796 nan 8.210 nan 0.000 0.462 86 A N 6.786 129.566 122.820 -0.067 0.000 1.898 86 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 86 A C 0.816 178.342 177.584 -0.097 0.000 1.181 86 A CA 1.250 53.243 52.037 -0.074 0.000 0.620 86 A CB 0.098 19.050 19.000 -0.080 0.000 0.819 86 A HN 0.696 nan 8.150 nan 0.000 0.442 87 K N -1.575 118.754 120.400 -0.119 0.000 2.551 87 K HA 0.554 4.874 4.320 -0.000 0.000 0.269 87 K C -1.917 174.582 176.600 -0.169 0.000 0.949 87 K CA -0.732 55.420 56.287 -0.225 0.000 0.849 87 K CB 2.368 34.580 32.500 -0.479 0.000 1.411 87 K HN -0.121 nan 8.250 nan 0.000 0.432 88 V N 2.423 122.210 119.914 -0.212 0.000 2.334 88 V HA 0.397 4.517 4.120 -0.000 0.000 0.281 88 V C -1.141 174.886 176.094 -0.112 0.000 1.016 88 V CA -0.634 61.629 62.300 -0.063 0.000 0.832 88 V CB 0.162 31.970 31.823 -0.024 0.000 0.999 88 V HN 0.559 nan 8.190 nan 0.000 0.439 89 F N 3.886 123.899 119.950 0.105 0.000 2.308 89 F HA 0.494 5.021 4.527 0.000 0.000 0.370 89 F C 0.406 176.257 175.800 0.084 0.000 1.100 89 F CA -0.563 57.505 58.000 0.115 0.000 1.108 89 F CB 1.186 40.293 39.000 0.178 0.000 1.293 89 F HN 0.335 nan 8.300 nan 0.000 0.478 90 K N 2.534 123.053 120.400 0.198 0.000 2.201 90 K HA 0.181 4.501 4.320 -0.000 0.000 0.278 90 K C 0.217 176.902 176.600 0.142 0.000 1.027 90 K CA -0.663 55.703 56.287 0.130 0.000 0.909 90 K CB 0.608 33.166 32.500 0.097 0.000 1.062 90 K HN 0.388 nan 8.250 nan 0.000 0.465 91 N N 2.423 121.192 118.700 0.117 0.000 2.386 91 N HA -0.106 4.634 4.740 -0.000 0.000 0.273 91 N C 0.545 176.145 175.510 0.150 0.000 1.331 91 N CA 0.490 53.612 53.050 0.121 0.000 0.891 91 N CB 0.654 39.203 38.487 0.103 0.000 1.139 91 N HN 0.721 nan 8.380 nan 0.000 0.487 92 S N 2.934 118.706 115.700 0.120 0.000 2.584 92 S HA -0.060 4.410 4.470 -0.000 0.000 0.240 92 S C 0.736 175.395 174.600 0.098 0.000 0.975 92 S CA 0.808 59.073 58.200 0.108 0.000 0.949 92 S CB 0.043 63.295 63.200 0.088 0.000 0.761 92 S HN 0.503 nan 8.310 nan 0.000 0.536 93 K N 0.618 121.083 120.400 0.108 0.000 2.498 93 K HA 0.286 4.606 4.320 -0.000 0.000 0.207 93 K C -0.431 176.248 176.600 0.132 0.000 1.033 93 K CA -0.441 55.901 56.287 0.090 0.000 1.138 93 K CB 0.064 32.604 32.500 0.067 0.000 0.860 93 K HN 0.519 nan 8.250 nan 0.000 0.490 94 Y N 1.705 122.029 120.300 0.040 0.000 2.377 94 Y HA 0.272 4.822 4.550 -0.000 0.000 0.330 94 Y C -0.372 175.551 175.900 0.039 0.000 1.108 94 Y CA -1.248 56.879 58.100 0.045 0.000 1.308 94 Y CB 0.479 38.973 38.460 0.057 0.000 1.216 94 Y HN 0.006 nan 8.280 nan 0.000 0.518 95 N N 3.775 122.199 118.700 -0.460 0.000 2.558 95 N HA 0.054 4.794 4.740 -0.000 0.000 0.242 95 N C 0.352 175.421 175.510 -0.735 0.000 0.979 95 N CA 0.247 53.036 53.050 -0.434 0.000 0.931 95 N CB 1.216 39.595 38.487 -0.180 0.000 1.122 95 N HN 0.744 nan 8.380 nan 0.000 0.508 96 S N 3.643 118.876 115.700 -0.779 0.000 2.474 96 S HA -0.059 4.411 4.470 -0.000 0.000 0.235 96 S C 1.424 175.896 174.600 -0.214 0.000 0.997 96 S CA 0.483 58.361 58.200 -0.538 0.000 0.949 96 S CB -0.054 62.992 63.200 -0.256 0.000 0.766 96 S HN 0.454 nan 8.310 nan 0.000 0.517 97 L N 1.994 123.108 121.223 -0.183 0.000 2.179 97 L HA 0.155 4.495 4.340 -0.000 0.000 0.208 97 L C 2.556 179.381 176.870 -0.076 0.000 1.096 97 L CA 1.982 56.764 54.840 -0.097 0.000 0.779 97 L CB -1.211 40.800 42.059 -0.079 0.000 0.922 97 L HN 0.727 nan 8.230 nan 0.000 0.443 98 T N -5.652 108.845 114.554 -0.094 0.000 3.058 98 T HA 0.219 4.569 4.350 -0.000 0.000 0.278 98 T C 0.634 175.321 174.700 -0.020 0.000 0.974 98 T CA -0.310 61.760 62.100 -0.050 0.000 0.893 98 T CB 0.550 69.393 68.868 -0.041 0.000 1.138 98 T HN -0.070 nan 8.240 nan 0.000 0.529 99 I N 2.230 122.787 120.570 -0.022 0.000 6.673 99 I HA -0.186 3.984 4.170 -0.000 0.000 0.126 99 I C -0.067 176.142 176.117 0.153 0.000 1.823 99 I CA 0.369 61.753 61.300 0.140 0.000 2.064 99 I CB -2.773 35.303 38.000 0.127 0.000 3.515 99 I HN 0.659 nan 8.210 nan 0.000 0.178 100 N N 2.986 121.750 118.700 0.106 0.000 2.399 100 N HA 0.279 5.019 4.740 -0.000 0.000 0.295 100 N C 0.453 176.080 175.510 0.195 0.000 1.048 100 N CA -0.453 52.661 53.050 0.106 0.000 0.886 100 N CB 0.877 39.387 38.487 0.038 0.000 1.185 100 N HN 0.322 nan 8.380 nan 0.000 0.487 101 N N 1.773 120.571 118.700 0.163 0.000 2.758 101 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 101 N C -1.146 174.505 175.510 0.236 0.000 1.076 101 N CA 0.614 53.763 53.050 0.166 0.000 0.696 101 N CB -1.158 37.417 38.487 0.146 0.000 0.979 101 N HN 0.697 nan 8.380 nan 0.000 0.550 102 D N 1.178 121.707 120.400 0.215 0.000 2.597 102 D HA 0.356 4.996 4.640 -0.000 0.000 0.228 102 D C 0.072 176.354 176.300 -0.028 0.000 1.120 102 D CA 0.235 54.296 54.000 0.102 0.000 1.083 102 D CB -0.286 40.638 40.800 0.206 0.000 1.116 102 D HN 0.532 nan 8.370 nan 0.000 0.487 103 I N 0.792 121.312 120.570 -0.084 0.000 2.722 103 I HA 0.342 4.512 4.170 -0.000 0.000 0.292 103 I C -1.291 174.785 176.117 -0.069 0.000 1.267 103 I CA -0.293 60.970 61.300 -0.061 0.000 1.036 103 I CB 2.136 40.131 38.000 -0.009 0.000 1.281 103 I HN -0.078 nan 8.210 nan 0.000 0.423 104 T N 7.041 121.569 114.554 -0.044 0.000 2.893 104 T HA 0.531 4.881 4.350 -0.000 0.000 0.293 104 T C -1.045 173.708 174.700 0.088 0.000 1.027 104 T CA -0.507 61.602 62.100 0.015 0.000 0.988 104 T CB 1.717 70.570 68.868 -0.024 0.000 1.043 104 T HN 0.258 nan 8.240 nan 0.000 0.461 105 L N 3.128 124.462 121.223 0.184 0.000 2.334 105 L HA 0.644 4.984 4.340 -0.000 0.000 0.275 105 L C -0.707 176.388 176.870 0.375 0.000 1.036 105 L CA -0.740 54.278 54.840 0.296 0.000 0.807 105 L CB 1.514 43.765 42.059 0.321 0.000 1.231 105 L HN 0.525 nan 8.230 nan 0.000 0.438 106 L N 2.828 124.278 121.223 0.378 0.000 2.381 106 L HA 0.399 4.739 4.340 -0.000 0.000 0.274 106 L C -0.546 176.374 176.870 0.083 0.000 0.988 106 L CA -0.811 54.164 54.840 0.224 0.000 0.824 106 L CB 2.143 44.278 42.059 0.127 0.000 1.263 106 L HN 0.405 nan 8.230 nan 0.000 0.410 107 K N 4.607 124.947 120.400 -0.100 0.000 2.334 107 K HA 0.490 4.810 4.320 -0.000 0.000 0.265 107 K C -0.931 175.485 176.600 -0.307 0.000 1.039 107 K CA -0.227 55.724 56.287 -0.558 0.000 0.920 107 K CB 0.587 32.836 32.500 -0.417 0.000 1.160 107 K HN 0.487 nan 8.250 nan 0.000 0.451 108 L N 3.608 124.636 121.223 -0.325 0.000 2.426 108 L HA 0.112 4.452 4.340 -0.000 0.000 0.271 108 L C 0.978 177.756 176.870 -0.153 0.000 1.169 108 L CA -0.149 54.586 54.840 -0.174 0.000 0.836 108 L CB 1.192 43.178 42.059 -0.122 0.000 1.112 108 L HN 0.825 nan 8.230 nan 0.000 0.465 109 S N 0.352 115.997 115.700 -0.091 0.000 2.362 109 S HA -0.085 4.385 4.470 -0.000 0.000 0.221 109 S C 0.847 175.414 174.600 -0.055 0.000 1.032 109 S CA 0.850 59.011 58.200 -0.066 0.000 0.973 109 S CB 0.010 63.184 63.200 -0.044 0.000 0.849 109 S HN 0.774 nan 8.310 nan 0.000 0.465 110 T N 1.703 116.230 114.554 -0.045 0.000 2.786 110 T HA 0.647 4.997 4.350 -0.000 0.000 0.283 110 T C -0.398 174.282 174.700 -0.032 0.000 0.992 110 T CA -0.802 61.280 62.100 -0.032 0.000 0.954 110 T CB 0.854 69.713 68.868 -0.015 0.000 0.934 110 T HN 0.286 nan 8.240 nan 0.000 0.440 111 A N 4.140 126.935 122.820 -0.041 0.000 2.546 111 A HA 0.573 4.893 4.320 -0.000 0.000 0.243 111 A C 0.997 178.576 177.584 -0.008 0.000 1.063 111 A CA 0.043 52.052 52.037 -0.047 0.000 0.757 111 A CB -0.428 18.530 19.000 -0.070 0.000 0.991 111 A HN 1.335 nan 8.150 nan 0.000 0.503 112 A N 3.023 125.863 122.820 0.032 0.000 2.488 112 A HA 0.447 4.767 4.320 -0.000 0.000 0.249 112 A C 0.765 178.428 177.584 0.132 0.000 1.083 112 A CA 0.116 52.238 52.037 0.142 0.000 0.768 112 A CB -0.028 19.168 19.000 0.327 0.000 1.017 112 A HN 0.909 nan 8.150 nan 0.000 0.496 113 S N 2.661 118.460 115.700 0.166 0.000 2.411 113 S HA 0.424 4.894 4.470 -0.000 0.000 0.304 113 S C -0.185 174.613 174.600 0.330 0.000 1.098 113 S CA -0.310 57.983 58.200 0.155 0.000 1.068 113 S CB -0.672 62.585 63.200 0.095 0.000 1.032 113 S HN 0.409 nan 8.310 nan 0.000 0.511 114 F N 3.003 122.980 119.950 0.044 0.000 2.545 114 F HA 0.345 4.872 4.527 0.000 0.000 0.348 114 F C 1.404 177.226 175.800 0.036 0.000 1.163 114 F CA -0.548 57.483 58.000 0.051 0.000 1.331 114 F CB 0.331 39.369 39.000 0.063 0.000 1.138 114 F HN 0.600 nan 8.300 nan 0.000 0.602 115 S N 0.935 116.739 115.700 0.172 0.000 2.755 115 S HA 0.193 4.663 4.470 -0.000 0.000 0.286 115 S C 0.376 174.988 174.600 0.020 0.000 1.207 115 S CA -0.776 57.473 58.200 0.083 0.000 0.892 115 S CB 1.356 64.593 63.200 0.062 0.000 1.240 115 S HN 0.535 nan 8.310 nan 0.000 0.525 116 Q N 0.273 120.073 119.800 -0.000 0.000 2.181 116 Q HA -0.103 4.237 4.340 -0.000 0.000 0.205 116 Q C 1.665 177.621 176.000 -0.073 0.000 0.980 116 Q CA 2.186 57.968 55.803 -0.034 0.000 0.862 116 Q CB -0.336 28.381 28.738 -0.035 0.000 0.905 116 Q HN 0.910 nan 8.270 nan 0.000 0.429 117 T N -4.425 110.089 114.554 -0.067 0.000 3.010 117 T HA 0.257 4.607 4.350 -0.000 0.000 0.257 117 T C 0.106 174.741 174.700 -0.107 0.000 1.020 117 T CA -0.284 61.759 62.100 -0.095 0.000 0.938 117 T CB 0.702 69.530 68.868 -0.066 0.000 1.049 117 T HN -0.088 nan 8.240 nan 0.000 0.522 118 V N 2.846 122.697 119.914 -0.105 0.000 2.409 118 V HA 0.746 4.866 4.120 -0.000 0.000 0.290 118 V C -0.499 175.308 176.094 -0.479 0.000 1.017 118 V CA -0.508 61.687 62.300 -0.176 0.000 0.841 118 V CB 1.117 32.934 31.823 -0.010 0.000 1.003 118 V HN 0.698 nan 8.190 nan 0.000 0.426 119 S N 3.143 118.440 115.700 -0.671 0.000 2.672 119 S HA 0.939 5.409 4.470 -0.000 0.000 0.271 119 S C -0.502 173.780 174.600 -0.529 0.000 1.171 119 S CA -0.437 57.204 58.200 -0.932 0.000 0.817 119 S CB 1.874 64.921 63.200 -0.256 0.000 1.150 119 S HN 1.209 nan 8.310 nan 0.000 0.478 120 A N 0.239 122.948 122.820 -0.186 0.000 2.295 120 A HA 0.826 5.146 4.320 -0.000 0.000 0.318 120 A C -0.106 177.550 177.584 0.120 0.000 1.134 120 A CA -0.794 51.324 52.037 0.136 0.000 0.827 120 A CB 1.023 20.202 19.000 0.300 0.000 1.136 120 A HN 1.127 nan 8.150 nan 0.000 0.493 121 V N 0.663 120.525 119.914 -0.087 0.000 2.997 121 V HA 0.410 4.530 4.120 -0.000 0.000 0.311 121 V C 0.076 176.005 176.094 -0.275 0.000 1.066 121 V CA -0.492 61.462 62.300 -0.577 0.000 1.039 121 V CB 1.316 32.603 31.823 -0.893 0.000 1.081 121 V HN 1.047 nan 8.190 nan 0.000 0.467 122 C N 4.354 123.469 119.300 -0.308 0.000 2.351 122 C HA 0.600 5.060 4.460 -0.000 0.000 0.359 122 C C 0.009 174.921 174.990 -0.131 0.000 1.193 122 C CA -0.843 58.088 59.018 -0.145 0.000 2.270 122 C CB 0.622 28.306 27.740 -0.093 0.000 2.369 122 C HN 0.721 nan 8.230 nan 0.000 0.553 123 L N 2.361 123.542 121.223 -0.070 0.000 2.330 123 L HA 0.512 4.852 4.340 -0.000 0.000 0.271 123 L C -1.971 174.898 176.870 -0.002 0.000 1.013 123 L CA -1.266 53.546 54.840 -0.048 0.000 0.816 123 L CB 1.456 43.485 42.059 -0.051 0.000 1.287 123 L HN 0.524 nan 8.230 nan 0.000 0.435 124 P HA 0.280 nan 4.420 nan 0.000 0.278 124 P C -0.838 176.484 177.300 0.037 0.000 1.258 124 P CA -0.521 62.638 63.100 0.097 0.000 0.811 124 P CB 0.998 32.836 31.700 0.230 0.000 1.063 125 S N -0.078 115.634 115.700 0.019 0.000 2.586 125 S HA 0.360 4.830 4.470 -0.000 0.000 0.274 125 S C 1.469 176.071 174.600 0.003 0.000 1.281 125 S CA -0.051 58.146 58.200 -0.006 0.000 1.035 125 S CB 0.790 63.976 63.200 -0.023 0.000 0.962 125 S HN 0.547 nan 8.310 nan 0.000 0.512 126 A N 2.344 125.162 122.820 -0.003 0.000 2.194 126 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 126 A C 1.936 179.520 177.584 0.000 0.000 1.162 126 A CA 1.804 53.843 52.037 0.003 0.000 0.674 126 A CB -0.668 18.329 19.000 -0.004 0.000 0.789 126 A HN 0.794 nan 8.150 nan 0.000 0.470 127 S N -0.303 115.388 115.700 -0.014 0.000 2.528 127 S HA 0.044 4.514 4.470 -0.000 0.000 0.219 127 S C 0.065 174.632 174.600 -0.054 0.000 0.985 127 S CA -0.238 57.944 58.200 -0.029 0.000 0.914 127 S CB -0.155 63.025 63.200 -0.034 0.000 0.776 127 S HN 0.470 nan 8.310 nan 0.000 0.526 128 D N 3.017 123.380 120.400 -0.062 0.000 2.414 128 D HA 0.331 4.971 4.640 -0.000 0.000 0.242 128 D C -0.530 175.667 176.300 -0.172 0.000 1.129 128 D CA 0.310 54.212 54.000 -0.164 0.000 0.885 128 D CB 0.728 41.419 40.800 -0.181 0.000 1.198 128 D HN 0.252 nan 8.370 nan 0.000 0.437 129 D N 0.620 120.839 120.400 -0.301 0.000 2.168 129 D HA 0.367 5.007 4.640 -0.000 0.000 0.246 129 D C -1.323 174.718 176.300 -0.432 0.000 1.050 129 D CA -0.477 53.390 54.000 -0.222 0.000 0.857 129 D CB 0.434 41.145 40.800 -0.148 0.000 1.169 129 D HN 0.155 nan 8.370 nan 0.000 0.453 130 F N 2.356 122.298 119.950 -0.012 0.000 2.959 130 F HA 0.448 4.975 4.527 -0.000 0.000 0.379 130 F C 0.329 176.124 175.800 -0.009 0.000 1.215 130 F CA -1.036 56.957 58.000 -0.012 0.000 1.190 130 F CB 1.340 40.331 39.000 -0.015 0.000 1.574 130 F HN 0.435 nan 8.300 nan 0.000 0.575 131 A N 2.037 124.937 122.820 0.133 0.000 2.531 131 A HA 0.574 4.894 4.320 -0.000 0.000 0.236 131 A C 0.677 178.306 177.584 0.076 0.000 1.062 131 A CA 0.176 52.260 52.037 0.079 0.000 0.760 131 A CB 0.083 19.109 19.000 0.043 0.000 0.995 131 A HN 0.864 nan 8.150 nan 0.000 0.501 132 A N 1.254 124.104 122.820 0.050 0.000 2.492 132 A HA 0.469 4.789 4.320 -0.000 0.000 0.236 132 A C 1.816 179.420 177.584 0.033 0.000 1.078 132 A CA 0.890 52.949 52.037 0.036 0.000 0.773 132 A CB -0.667 18.348 19.000 0.025 0.000 1.023 132 A HN 2.796 nan 8.150 nan 0.000 0.504 133 G N -0.059 108.756 108.800 0.025 0.000 2.284 133 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.261 133 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.261 133 G C 0.576 175.493 174.900 0.030 0.000 0.997 133 G CA 0.835 45.949 45.100 0.023 0.000 0.621 133 G HN 1.331 nan 8.290 nan 0.000 0.534 134 T N 2.727 117.307 114.554 0.043 0.000 2.799 134 T HA 0.459 4.809 4.350 -0.000 0.000 0.296 134 T C 0.549 175.271 174.700 0.037 0.000 0.947 134 T CA 0.881 63.014 62.100 0.056 0.000 1.141 134 T CB 0.952 69.881 68.868 0.102 0.000 0.891 134 T HN 0.301 nan 8.240 nan 0.000 0.533 135 T N 4.580 119.154 114.554 0.034 0.000 2.723 135 T HA 0.355 4.705 4.350 -0.000 0.000 0.297 135 T C 0.428 175.140 174.700 0.019 0.000 0.925 135 T CA -0.689 61.423 62.100 0.021 0.000 1.030 135 T CB -0.217 68.667 68.868 0.025 0.000 0.905 135 T HN 0.673 nan 8.240 nan 0.000 0.502 136 C N 2.627 121.920 119.300 -0.012 0.000 2.924 136 C HA 0.864 5.324 4.460 -0.000 0.000 0.399 136 C C 0.100 175.059 174.990 -0.053 0.000 1.795 136 C CA -0.711 58.287 59.018 -0.034 0.000 1.685 136 C CB 1.214 28.898 27.740 -0.094 0.000 2.218 136 C HN 0.601 nan 8.230 nan 0.000 0.474 137 V N 0.479 120.332 119.914 -0.102 0.000 2.686 137 V HA 0.580 4.700 4.120 -0.000 0.000 0.306 137 V C -0.240 175.687 176.094 -0.279 0.000 1.065 137 V CA -0.053 62.133 62.300 -0.190 0.000 0.894 137 V CB 1.701 33.392 31.823 -0.219 0.000 1.004 137 V HN 0.959 nan 8.190 nan 0.000 0.424 138 T N 3.152 117.547 114.554 -0.265 0.000 2.888 138 T HA 0.809 5.159 4.350 -0.000 0.000 0.284 138 T C -0.332 174.156 174.700 -0.352 0.000 1.017 138 T CA -0.067 61.880 62.100 -0.256 0.000 1.022 138 T CB 1.337 70.109 68.868 -0.160 0.000 1.013 138 T HN 1.032 nan 8.240 nan 0.000 0.465 139 T N 0.458 114.795 114.554 -0.361 0.000 2.916 139 T HA 0.862 5.212 4.350 -0.000 0.000 0.305 139 T C -0.202 174.311 174.700 -0.311 0.000 1.119 139 T CA -0.517 61.327 62.100 -0.426 0.000 1.008 139 T CB 1.660 70.102 68.868 -0.711 0.000 1.129 139 T HN 1.078 nan 8.240 nan 0.000 0.480 140 G N -0.117 108.458 108.800 -0.375 0.000 2.328 140 G HA2 0.422 4.382 3.960 -0.000 0.000 0.295 140 G HA3 0.422 4.382 3.960 -0.000 0.000 0.295 140 G C -1.406 173.244 174.900 -0.417 0.000 1.413 140 G CA -0.872 44.048 45.100 -0.300 0.000 0.817 140 G HN 0.691 nan 8.290 nan 0.000 0.546 141 W N 1.166 122.345 121.300 -0.201 0.000 2.862 141 W HA 0.400 5.060 4.660 0.000 0.000 0.426 141 W C 1.002 177.375 176.519 -0.243 0.000 0.950 141 W CA -0.335 56.808 57.345 -0.337 0.000 2.150 141 W CB 1.098 30.154 29.460 -0.674 0.000 1.161 141 W HN 0.807 nan 8.180 nan 0.000 0.696 142 G N 0.942 109.786 108.800 0.074 0.000 2.569 142 G HA2 0.317 4.277 3.960 -0.000 0.000 0.249 142 G HA3 0.317 4.277 3.960 -0.000 0.000 0.249 142 G C -0.001 174.935 174.900 0.059 0.000 1.216 142 G CA -0.626 44.532 45.100 0.097 0.000 0.845 142 G HN 0.036 nan 8.290 nan 0.000 0.568 143 L N 0.258 121.531 121.223 0.084 0.000 2.653 143 L HA -0.050 4.290 4.340 -0.000 0.000 0.288 143 L C 1.676 178.580 176.870 0.058 0.000 1.243 143 L CA 0.177 55.067 54.840 0.084 0.000 0.906 143 L CB 0.308 42.444 42.059 0.128 0.000 1.154 143 L HN 0.609 nan 8.230 nan 0.000 0.498 144 T N 1.845 116.426 114.554 0.045 0.000 3.107 144 T HA 0.111 4.461 4.350 -0.000 0.000 0.249 144 T C 0.505 175.232 174.700 0.045 0.000 1.096 144 T CA 0.214 62.330 62.100 0.026 0.000 1.012 144 T CB -0.084 68.788 68.868 0.007 0.000 0.977 144 T HN 0.520 nan 8.240 nan 0.000 0.527 145 R N -0.162 120.383 120.500 0.074 0.000 2.629 145 R HA 0.444 4.784 4.340 -0.000 0.000 0.266 145 R C -1.946 174.459 176.300 0.176 0.000 1.051 145 R CA -0.750 55.408 56.100 0.097 0.000 0.895 145 R CB 1.201 31.534 30.300 0.056 0.000 1.246 145 R HN 0.036 nan 8.270 nan 0.000 0.459 146 Y N 0.000 120.311 120.300 0.018 0.000 2.660 146 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 146 Y CA 0.000 58.113 58.100 0.022 0.000 1.940 146 Y CB 0.000 38.471 38.460 0.019 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758