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 4hmg_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI ENGWEGMIDG WYGFRHQNSE GTGQAADLKS TQAAIDQING DATA SEQUENCE KLNRVIEKTN EKFHQIEKEF SEVEGRIQDL EKYVEDTKID LWSYNAELLV DATA SEQUENCE ALENQHTIDL TDSEMNKLFE KTRRQLRENA EEMGNGCFKI YHKcDNAcIE DATA SEQUENCE SIRNGTYDHD VYRDEALNNR FQIKG 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 0.000 174.861 174.900 -0.064 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.013 0.000 0.502 2 L N -0.414 120.725 121.223 -0.140 0.000 2.265 2 L HA 0.051 4.391 4.340 -0.001 0.000 0.215 2 L C 2.155 178.658 176.870 -0.613 0.000 1.117 2 L CA 1.260 55.852 54.840 -0.414 0.000 0.782 2 L CB -0.249 41.450 42.059 -0.600 0.000 0.914 2 L HN 0.513 nan 8.230 nan 0.000 0.441 3 F N -0.933 119.010 119.950 -0.011 0.000 2.656 3 F HA 0.246 4.773 4.527 -0.000 0.000 0.291 3 F C 1.857 177.662 175.800 0.010 0.000 1.122 3 F CA 0.555 58.560 58.000 0.008 0.000 1.427 3 F CB -0.122 38.881 39.000 0.005 0.000 1.125 3 F HN 0.080 nan 8.300 nan 0.000 0.583 4 G N 0.402 109.239 108.800 0.062 0.000 2.147 4 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.244 4 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.244 4 G C 0.990 175.806 174.900 -0.140 0.000 1.005 4 G CA 0.395 45.496 45.100 0.002 0.000 0.713 4 G HN 0.582 nan 8.290 nan 0.000 0.515 5 A N -0.405 122.227 122.820 -0.314 0.000 1.864 5 A HA 0.622 4.941 4.320 -0.001 0.000 0.213 5 A C 1.299 178.484 177.584 -0.665 0.000 1.266 5 A CA 0.879 52.316 52.037 -1.000 0.000 0.612 5 A CB -0.024 18.548 19.000 -0.714 0.000 0.940 5 A HN 0.756 nan 8.150 nan 0.000 0.463 6 I N 0.195 120.556 120.570 -0.348 0.000 2.618 6 I HA 0.214 4.383 4.170 -0.001 0.000 0.284 6 I C 1.285 177.282 176.117 -0.201 0.000 1.146 6 I CA 0.706 61.859 61.300 -0.245 0.000 1.425 6 I CB 0.724 38.639 38.000 -0.142 0.000 1.383 6 I HN 0.647 nan 8.210 nan 0.000 0.562 7 A N 4.283 126.990 122.820 -0.189 0.000 2.826 7 A HA -0.170 4.150 4.320 -0.001 0.000 0.274 7 A C 0.795 178.303 177.584 -0.126 0.000 1.443 7 A CA 1.125 53.080 52.037 -0.137 0.000 0.833 7 A CB -2.100 16.838 19.000 -0.104 0.000 1.023 7 A HN 1.058 nan 8.150 nan 0.000 0.600 8 G N -1.365 107.328 108.800 -0.178 0.000 3.324 8 G HA2 0.518 4.477 3.960 -0.001 0.000 0.188 8 G HA3 0.518 4.477 3.960 -0.001 0.000 0.188 8 G C 0.657 175.499 174.900 -0.096 0.000 1.384 8 G CA 0.228 45.253 45.100 -0.126 0.000 0.841 8 G HN 1.048 nan 8.290 nan 0.000 0.758 9 F N 0.562 120.440 119.950 -0.121 0.000 2.333 9 F HA 0.364 4.891 4.527 -0.001 0.000 0.300 9 F C 1.010 176.716 175.800 -0.156 0.000 1.083 9 F CA 0.047 57.957 58.000 -0.149 0.000 1.395 9 F CB -0.405 38.462 39.000 -0.221 0.000 1.056 9 F HN -0.129 nan 8.300 nan 0.000 0.529 10 I N 2.028 122.382 120.570 -0.361 0.000 2.269 10 I HA 0.057 4.226 4.170 -0.001 0.000 0.293 10 I C 1.089 177.094 176.117 -0.186 0.000 1.106 10 I CA -0.111 61.038 61.300 -0.253 0.000 1.248 10 I CB 0.733 38.479 38.000 -0.423 0.000 1.444 10 I HN 0.209 nan 8.210 nan 0.000 0.497 11 E N 4.638 124.786 120.200 -0.086 0.000 2.108 11 E HA -0.236 4.114 4.350 -0.001 0.000 0.203 11 E C 0.400 176.950 176.600 -0.083 0.000 1.022 11 E CA 1.473 57.837 56.400 -0.060 0.000 0.823 11 E CB 0.034 29.726 29.700 -0.013 0.000 0.744 11 E HN 0.787 nan 8.360 nan 0.000 0.456 12 N N -1.677 116.961 118.700 -0.104 0.000 3.179 12 N HA 0.194 4.934 4.740 -0.001 0.000 0.250 12 N C -0.539 174.857 175.510 -0.189 0.000 1.507 12 N CA -0.280 52.704 53.050 -0.111 0.000 0.883 12 N CB 0.815 39.277 38.487 -0.041 0.000 1.435 12 N HN 0.005 nan 8.380 nan 0.000 0.532 13 G N -1.277 107.421 108.800 -0.170 0.000 2.531 13 G HA2 0.520 4.480 3.960 -0.001 0.000 0.313 13 G HA3 0.520 4.480 3.960 -0.001 0.000 0.313 13 G C -1.261 173.602 174.900 -0.063 0.000 1.238 13 G CA -0.558 44.387 45.100 -0.258 0.000 0.994 13 G HN 0.413 nan 8.290 nan 0.000 0.493 14 W N 0.712 121.980 121.300 -0.052 0.000 2.299 14 W HA 0.420 5.080 4.660 -0.001 0.000 0.319 14 W C 0.743 177.235 176.519 -0.045 0.000 1.008 14 W CA -1.107 56.217 57.345 -0.035 0.000 1.384 14 W CB 0.605 30.056 29.460 -0.015 0.000 1.220 14 W HN 0.802 nan 8.180 nan 0.000 0.402 15 E N 1.330 121.622 120.200 0.152 0.000 2.265 15 E HA -0.127 4.223 4.350 -0.001 0.000 0.196 15 E C 2.108 178.751 176.600 0.071 0.000 0.996 15 E CA 1.182 57.623 56.400 0.068 0.000 0.832 15 E CB 0.154 29.875 29.700 0.035 0.000 0.756 15 E HN 0.604 nan 8.360 nan 0.000 0.491 16 G N 0.584 109.438 108.800 0.090 0.000 2.598 16 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.215 16 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.215 16 G C 0.894 175.838 174.900 0.075 0.000 1.131 16 G CA -0.161 44.968 45.100 0.048 0.000 0.785 16 G HN 0.118 nan 8.290 nan 0.000 0.539 17 M N 2.297 121.989 119.600 0.153 0.000 3.237 17 M HA 0.252 4.732 4.480 -0.001 0.000 0.266 17 M C 1.131 177.503 176.300 0.120 0.000 1.456 17 M CA -0.005 55.402 55.300 0.178 0.000 1.593 17 M CB 0.190 32.986 32.600 0.326 0.000 1.129 17 M HN 0.390 nan 8.290 nan 0.000 0.547 18 I N -0.978 119.645 120.570 0.088 0.000 3.793 18 I HA 0.056 4.226 4.170 -0.001 0.000 0.315 18 I C 0.739 176.908 176.117 0.087 0.000 1.275 18 I CA 0.196 61.540 61.300 0.073 0.000 1.214 18 I CB -0.183 37.847 38.000 0.049 0.000 1.018 18 I HN 0.354 nan 8.210 nan 0.000 0.439 19 D N 0.526 120.988 120.400 0.104 0.000 2.433 19 D HA 0.331 4.971 4.640 -0.001 0.000 0.211 19 D C 0.762 177.134 176.300 0.121 0.000 1.114 19 D CA 0.139 54.199 54.000 0.100 0.000 0.837 19 D CB 0.941 41.793 40.800 0.088 0.000 0.984 19 D HN 0.408 nan 8.370 nan 0.000 0.505 20 G N -0.633 108.265 108.800 0.163 0.000 2.548 20 G HA2 0.287 4.246 3.960 -0.001 0.000 0.301 20 G HA3 0.287 4.246 3.960 -0.001 0.000 0.301 20 G C -1.192 173.885 174.900 0.295 0.000 1.349 20 G CA -0.746 44.463 45.100 0.182 0.000 0.792 20 G HN -0.048 nan 8.290 nan 0.000 0.481 21 W N -0.715 120.514 121.300 -0.117 0.000 2.683 21 W HA 0.424 5.084 4.660 -0.000 0.000 0.267 21 W C 0.037 176.240 176.519 -0.527 0.000 1.243 21 W CA -0.188 56.935 57.345 -0.370 0.000 1.380 21 W CB -0.158 28.942 29.460 -0.600 0.000 1.063 21 W HN 0.324 nan 8.180 nan 0.000 0.599 22 Y N -0.475 119.927 120.300 0.170 0.000 2.524 22 Y HA 0.730 5.279 4.550 -0.001 0.000 0.344 22 Y C 0.794 176.684 175.900 -0.017 0.000 1.012 22 Y CA -0.858 57.245 58.100 0.005 0.000 1.068 22 Y CB 1.704 40.142 38.460 -0.036 0.000 1.249 22 Y HN -0.160 nan 8.280 nan 0.000 0.468 23 G N 0.386 109.221 108.800 0.059 0.000 2.488 23 G HA2 0.561 4.520 3.960 -0.001 0.000 0.301 23 G HA3 0.561 4.520 3.960 -0.001 0.000 0.301 23 G C -2.407 172.525 174.900 0.053 0.000 1.339 23 G CA -0.937 44.209 45.100 0.077 0.000 0.803 23 G HN 0.267 nan 8.290 nan 0.000 0.482 24 F N 0.667 120.854 119.950 0.394 0.000 2.496 24 F HA 0.612 5.139 4.527 -0.000 0.000 0.341 24 F C 0.649 176.603 175.800 0.256 0.000 1.134 24 F CA -0.708 57.499 58.000 0.345 0.000 0.968 24 F CB 2.170 41.289 39.000 0.199 0.000 1.205 24 F HN 0.041 nan 8.300 nan 0.000 0.436 25 R N 3.182 123.882 120.500 0.334 0.000 2.368 25 R HA 0.432 4.771 4.340 -0.001 0.000 0.302 25 R C -0.503 175.917 176.300 0.200 0.000 1.002 25 R CA -0.697 55.426 56.100 0.037 0.000 0.929 25 R CB 1.078 31.152 30.300 -0.376 0.000 1.073 25 R HN 0.704 nan 8.270 nan 0.000 0.464 26 H N 0.658 119.738 119.070 0.017 0.000 2.894 26 H HA 0.385 4.941 4.556 -0.001 0.000 0.368 26 H C -1.481 173.833 175.328 -0.022 0.000 1.181 26 H CA -1.049 55.009 56.048 0.016 0.000 1.146 26 H CB 1.971 31.735 29.762 0.003 0.000 1.839 26 H HN 0.495 nan 8.280 nan 0.000 0.557 27 Q N 1.691 121.402 119.800 -0.148 0.000 2.285 27 Q HA 0.307 4.646 4.340 -0.001 0.000 0.269 27 Q C -1.233 174.734 176.000 -0.055 0.000 1.030 27 Q CA -0.695 54.997 55.803 -0.185 0.000 0.788 27 Q CB 1.839 30.506 28.738 -0.118 0.000 1.266 27 Q HN 0.927 nan 8.270 nan 0.000 0.438 28 N N 0.605 119.287 118.700 -0.030 0.000 3.506 28 N HA 0.247 4.986 4.740 -0.001 0.000 0.331 28 N C -0.029 175.484 175.510 0.003 0.000 1.631 28 N CA -0.147 52.913 53.050 0.017 0.000 0.786 28 N CB 0.164 38.714 38.487 0.104 0.000 2.023 28 N HN 0.397 nan 8.380 nan 0.000 0.621 29 S N 0.463 116.171 115.700 0.013 0.000 2.368 29 S HA -0.178 4.291 4.470 -0.001 0.000 0.226 29 S C 1.359 175.968 174.600 0.015 0.000 1.044 29 S CA 2.062 60.271 58.200 0.014 0.000 1.062 29 S CB -0.439 62.775 63.200 0.024 0.000 0.931 29 S HN 0.674 nan 8.310 nan 0.000 0.440 30 E N 0.408 120.624 120.200 0.027 0.000 2.158 30 E HA 0.332 4.681 4.350 -0.001 0.000 0.191 30 E C 1.206 177.809 176.600 0.005 0.000 0.982 30 E CA 0.676 57.089 56.400 0.022 0.000 0.823 30 E CB -0.006 29.716 29.700 0.038 0.000 0.766 30 E HN 0.547 nan 8.360 nan 0.000 0.468 31 G N -1.168 107.627 108.800 -0.008 0.000 2.334 31 G HA2 0.005 3.964 3.960 -0.001 0.000 0.249 31 G HA3 0.005 3.964 3.960 -0.001 0.000 0.249 31 G C -0.873 173.946 174.900 -0.136 0.000 1.327 31 G CA -0.453 44.615 45.100 -0.053 0.000 0.979 31 G HN -0.004 nan 8.290 nan 0.000 0.471 32 T N -0.089 114.357 114.554 -0.180 0.000 2.929 32 T HA 0.817 5.167 4.350 -0.001 0.000 0.284 32 T C 0.522 175.006 174.700 -0.360 0.000 1.014 32 T CA 0.448 62.355 62.100 -0.322 0.000 1.051 32 T CB 1.518 70.260 68.868 -0.211 0.000 1.028 32 T HN 1.949 nan 8.240 nan 0.000 0.485 33 G N 0.100 108.572 108.800 -0.546 0.000 2.561 33 G HA2 0.620 4.580 3.960 -0.001 0.000 0.310 33 G HA3 0.620 4.580 3.960 -0.001 0.000 0.310 33 G C -2.185 172.691 174.900 -0.041 0.000 1.292 33 G CA -0.634 44.351 45.100 -0.192 0.000 0.811 33 G HN 0.753 nan 8.290 nan 0.000 0.482 34 Q N -1.392 118.484 119.800 0.126 0.000 2.479 34 Q HA 0.591 4.931 4.340 -0.001 0.000 0.276 34 Q C -1.963 174.133 176.000 0.158 0.000 0.989 34 Q CA -0.634 55.230 55.803 0.101 0.000 0.864 34 Q CB 2.206 30.911 28.738 -0.055 0.000 1.444 34 Q HN 1.715 nan 8.270 nan 0.000 0.388 35 A N 1.190 124.146 122.820 0.226 0.000 2.540 35 A HA 0.836 5.156 4.320 -0.001 0.000 0.297 35 A C -1.424 176.342 177.584 0.302 0.000 1.056 35 A CA 0.032 52.202 52.037 0.221 0.000 0.700 35 A CB 1.496 20.609 19.000 0.188 0.000 1.280 35 A HN 0.787 nan 8.150 nan 0.000 0.398 36 A N 1.042 124.003 122.820 0.235 0.000 2.351 36 A HA 0.569 4.889 4.320 -0.001 0.000 0.257 36 A C -0.165 177.574 177.584 0.258 0.000 1.087 36 A CA 0.069 52.246 52.037 0.234 0.000 0.798 36 A CB 0.196 19.300 19.000 0.173 0.000 1.033 36 A HN 0.873 nan 8.150 nan 0.000 0.488 37 D N 1.560 122.096 120.400 0.227 0.000 2.359 37 D HA 0.340 4.980 4.640 -0.001 0.000 0.230 37 D C 0.613 177.005 176.300 0.154 0.000 1.118 37 D CA -0.424 53.712 54.000 0.227 0.000 0.844 37 D CB 0.531 41.406 40.800 0.123 0.000 1.059 37 D HN 0.177 nan 8.370 nan 0.000 0.493 38 L N 3.759 125.055 121.223 0.121 0.000 2.446 38 L HA 0.111 4.451 4.340 -0.001 0.000 0.219 38 L C 1.993 178.882 176.870 0.032 0.000 1.116 38 L CA 0.865 55.742 54.840 0.062 0.000 0.844 38 L CB -0.701 41.384 42.059 0.044 0.000 0.970 38 L HN 0.546 nan 8.230 nan 0.000 0.457 39 K N 0.035 120.463 120.400 0.048 0.000 2.076 39 K HA -0.102 4.217 4.320 -0.001 0.000 0.204 39 K C 2.269 178.867 176.600 -0.004 0.000 1.051 39 K CA 1.427 57.724 56.287 0.017 0.000 0.949 39 K CB 0.273 32.790 32.500 0.028 0.000 0.726 39 K HN 0.312 nan 8.250 nan 0.000 0.443 40 S N -0.513 115.190 115.700 0.006 0.000 2.414 40 S HA -0.076 4.394 4.470 -0.001 0.000 0.227 40 S C 1.890 176.543 174.600 0.087 0.000 1.022 40 S CA 1.337 59.516 58.200 -0.036 0.000 0.958 40 S CB -0.370 62.719 63.200 -0.186 0.000 0.797 40 S HN 0.165 nan 8.310 nan 0.000 0.493 41 T N 1.933 116.571 114.554 0.139 0.000 2.720 41 T HA -0.128 4.221 4.350 -0.001 0.000 0.268 41 T C 1.924 176.454 174.700 -0.283 0.000 1.037 41 T CA 1.853 63.917 62.100 -0.060 0.000 1.144 41 T CB -0.463 68.330 68.868 -0.126 0.000 0.864 41 T HN 0.416 nan 8.240 nan 0.000 0.444 42 Q N 1.077 120.780 119.800 -0.163 0.000 2.046 42 Q HA 0.096 4.436 4.340 -0.001 0.000 0.200 42 Q C 2.412 178.324 176.000 -0.147 0.000 0.975 42 Q CA 1.738 57.440 55.803 -0.169 0.000 0.836 42 Q CB -0.830 27.851 28.738 -0.095 0.000 0.896 42 Q HN 0.502 nan 8.270 nan 0.000 0.428 43 A N 0.332 123.097 122.820 -0.091 0.000 1.892 43 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 43 A C 2.276 179.822 177.584 -0.064 0.000 1.188 43 A CA 2.324 54.321 52.037 -0.068 0.000 0.631 43 A CB -1.293 17.671 19.000 -0.059 0.000 0.822 43 A HN 0.501 nan 8.150 nan 0.000 0.447 44 A N -0.332 122.460 122.820 -0.048 0.000 1.877 44 A HA -0.075 4.245 4.320 -0.001 0.000 0.216 44 A C 2.166 179.663 177.584 -0.145 0.000 1.186 44 A CA 1.530 53.572 52.037 0.009 0.000 0.620 44 A CB -0.615 18.536 19.000 0.251 0.000 0.822 44 A HN 0.500 nan 8.150 nan 0.000 0.443 45 I N -0.034 120.283 120.570 -0.423 0.000 2.208 45 I HA -0.257 3.913 4.170 -0.001 0.000 0.245 45 I C 1.822 177.857 176.117 -0.135 0.000 1.097 45 I CA 1.579 62.658 61.300 -0.368 0.000 1.363 45 I CB -0.435 37.265 38.000 -0.500 0.000 1.051 45 I HN 0.282 nan 8.210 nan 0.000 0.413 46 D N 0.387 120.721 120.400 -0.110 0.000 2.144 46 D HA -0.192 4.447 4.640 -0.001 0.000 0.199 46 D C 2.233 178.525 176.300 -0.014 0.000 0.984 46 D CA 1.164 55.133 54.000 -0.051 0.000 0.834 46 D CB -0.251 40.521 40.800 -0.047 0.000 0.955 46 D HN 0.446 nan 8.370 nan 0.000 0.465 47 Q N -0.181 119.616 119.800 -0.004 0.000 2.079 47 Q HA -0.084 4.256 4.340 -0.001 0.000 0.200 47 Q C 2.188 178.221 176.000 0.055 0.000 0.974 47 Q CA 0.617 56.441 55.803 0.034 0.000 0.840 47 Q CB 0.134 28.896 28.738 0.040 0.000 0.898 47 Q HN 0.263 nan 8.270 nan 0.000 0.430 48 I N 1.114 121.719 120.570 0.058 0.000 2.226 48 I HA -0.240 3.930 4.170 -0.001 0.000 0.245 48 I C 1.515 177.671 176.117 0.065 0.000 1.100 48 I CA 1.496 62.848 61.300 0.087 0.000 1.374 48 I CB -1.227 36.860 38.000 0.145 0.000 1.057 48 I HN 0.273 nan 8.210 nan 0.000 0.413 49 N N 0.564 119.287 118.700 0.039 0.000 2.270 49 N HA -0.091 4.649 4.740 -0.001 0.000 0.181 49 N C 2.048 177.576 175.510 0.030 0.000 1.016 49 N CA 0.953 54.021 53.050 0.030 0.000 0.870 49 N CB -0.258 38.236 38.487 0.011 0.000 0.979 49 N HN 0.398 nan 8.380 nan 0.000 0.431 50 G N 1.725 110.544 108.800 0.031 0.000 2.459 50 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.217 50 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.217 50 G C 1.411 176.337 174.900 0.042 0.000 1.183 50 G CA 0.823 45.943 45.100 0.033 0.000 0.776 50 G HN 0.216 nan 8.290 nan 0.000 0.552 51 K N -0.213 120.223 120.400 0.060 0.000 2.034 51 K HA -0.047 4.272 4.320 -0.001 0.000 0.214 51 K C 2.525 179.154 176.600 0.049 0.000 1.051 51 K CA 1.206 57.532 56.287 0.065 0.000 0.931 51 K CB -0.445 32.110 32.500 0.091 0.000 0.715 51 K HN 0.236 nan 8.250 nan 0.000 0.446 52 L N 1.280 122.530 121.223 0.046 0.000 2.013 52 L HA -0.271 4.069 4.340 -0.001 0.000 0.212 52 L C 1.968 178.853 176.870 0.026 0.000 1.073 52 L CA 1.293 56.155 54.840 0.036 0.000 0.753 52 L CB -0.406 41.674 42.059 0.035 0.000 0.890 52 L HN 0.305 nan 8.230 nan 0.000 0.432 53 N N -0.329 118.385 118.700 0.024 0.000 2.166 53 N HA -0.212 4.528 4.740 -0.001 0.000 0.186 53 N C 1.882 177.402 175.510 0.017 0.000 1.019 53 N CA 1.044 54.105 53.050 0.017 0.000 0.856 53 N CB -0.325 38.171 38.487 0.015 0.000 0.993 53 N HN 0.205 nan 8.380 nan 0.000 0.426 54 R N 0.617 121.130 120.500 0.021 0.000 2.115 54 R HA 0.061 4.401 4.340 -0.001 0.000 0.230 54 R C 1.851 178.164 176.300 0.021 0.000 1.111 54 R CA 0.545 56.657 56.100 0.021 0.000 0.976 54 R CB -0.189 30.125 30.300 0.024 0.000 0.870 54 R HN -0.024 nan 8.270 nan 0.000 0.445 55 V N 0.163 120.091 119.914 0.022 0.000 2.379 55 V HA -0.146 3.974 4.120 -0.001 0.000 0.245 55 V C 1.719 177.818 176.094 0.009 0.000 1.044 55 V CA 1.345 63.657 62.300 0.020 0.000 1.036 55 V CB -0.289 31.548 31.823 0.023 0.000 0.664 55 V HN 0.236 nan 8.190 nan 0.000 0.453 56 I N -0.093 120.481 120.570 0.007 0.000 3.550 56 I HA 0.007 4.177 4.170 -0.001 0.000 0.295 56 I C 1.214 177.328 176.117 -0.005 0.000 1.291 56 I CA 0.511 61.809 61.300 -0.002 0.000 1.298 56 I CB -0.539 37.463 38.000 0.003 0.000 1.026 56 I HN 0.340 nan 8.210 nan 0.000 0.491 57 E N 0.566 120.766 120.200 -0.000 0.000 2.435 57 E HA -0.071 4.278 4.350 -0.001 0.000 0.256 57 E C 0.541 177.134 176.600 -0.011 0.000 1.245 57 E CA -0.485 55.915 56.400 -0.001 0.000 0.989 57 E CB 0.430 30.134 29.700 0.007 0.000 0.983 57 E HN -0.139 nan 8.360 nan 0.000 0.480 58 K N 1.451 121.845 120.400 -0.010 0.000 2.476 58 K HA -0.088 4.232 4.320 -0.001 0.000 0.273 58 K C -0.884 175.693 176.600 -0.038 0.000 1.056 58 K CA 0.500 56.775 56.287 -0.019 0.000 1.150 58 K CB -0.335 32.158 32.500 -0.011 0.000 0.838 58 K HN 0.416 nan 8.250 nan 0.000 0.486 59 T N 2.856 117.379 114.554 -0.052 0.000 2.919 59 T HA 0.199 4.549 4.350 -0.001 0.000 0.302 59 T C 0.164 174.812 174.700 -0.086 0.000 1.031 59 T CA -0.959 61.092 62.100 -0.082 0.000 1.127 59 T CB 0.296 69.113 68.868 -0.085 0.000 0.952 59 T HN 0.618 nan 8.240 nan 0.000 0.540 60 N N 1.847 120.478 118.700 -0.115 0.000 2.479 60 N HA 0.213 4.953 4.740 -0.001 0.000 0.285 60 N C -0.391 175.021 175.510 -0.163 0.000 1.075 60 N CA -0.971 52.012 53.050 -0.112 0.000 0.967 60 N CB 0.996 39.422 38.487 -0.101 0.000 1.137 60 N HN 0.891 nan 8.380 nan 0.000 0.472 61 E N 0.469 120.554 120.200 -0.193 0.000 2.204 61 E HA 0.564 4.913 4.350 -0.001 0.000 0.276 61 E C -1.001 175.320 176.600 -0.465 0.000 0.974 61 E CA -0.900 55.291 56.400 -0.348 0.000 0.815 61 E CB 1.445 30.909 29.700 -0.393 0.000 1.119 61 E HN 0.315 nan 8.360 nan 0.000 0.393 62 K N 1.802 121.858 120.400 -0.574 0.000 2.426 62 K HA 0.479 4.799 4.320 -0.001 0.000 0.251 62 K C -1.328 174.920 176.600 -0.588 0.000 0.941 62 K CA -0.492 55.529 56.287 -0.443 0.000 0.808 62 K CB 1.312 33.683 32.500 -0.214 0.000 1.265 62 K HN 0.471 nan 8.250 nan 0.000 0.432 63 F N -0.624 119.337 119.950 0.018 0.000 2.056 63 F HA 0.268 4.795 4.527 -0.000 0.000 0.210 63 F C 0.169 176.007 175.800 0.062 0.000 1.238 63 F CA -0.108 57.915 58.000 0.038 0.000 1.288 63 F CB -0.556 38.473 39.000 0.049 0.000 1.811 63 F HN 0.462 nan 8.300 nan 0.000 0.251 64 H N 1.316 120.521 119.070 0.224 0.000 2.899 64 H HA 0.313 4.869 4.556 -0.000 0.000 0.303 64 H C -0.215 175.160 175.328 0.078 0.000 1.042 64 H CA 0.357 56.471 56.048 0.111 0.000 1.479 64 H CB 0.393 30.204 29.762 0.082 0.000 1.493 64 H HN 0.307 nan 8.280 nan 0.000 0.534 65 Q N 3.452 123.069 119.800 -0.304 0.000 3.098 65 Q HA 0.432 4.772 4.340 -0.001 0.000 0.207 65 Q C -0.163 175.685 176.000 -0.254 0.000 1.156 65 Q CA -0.788 54.901 55.803 -0.191 0.000 0.413 65 Q CB 0.946 29.623 28.738 -0.101 0.000 5.398 65 Q HN 0.722 nan 8.270 nan 0.000 0.298 66 I N -1.776 118.714 120.570 -0.135 0.000 2.982 66 I HA 0.512 4.682 4.170 -0.001 0.000 0.312 66 I C -0.370 175.690 176.117 -0.094 0.000 1.041 66 I CA -1.159 60.091 61.300 -0.084 0.000 1.053 66 I CB 1.472 39.480 38.000 0.013 0.000 1.248 66 I HN 0.184 nan 8.210 nan 0.000 0.471 67 E N 2.191 122.348 120.200 -0.071 0.000 2.373 67 E HA 0.196 4.545 4.350 -0.001 0.000 0.267 67 E C -0.483 175.963 176.600 -0.257 0.000 1.032 67 E CA 0.056 56.338 56.400 -0.196 0.000 0.889 67 E CB 1.315 30.868 29.700 -0.245 0.000 0.984 67 E HN 0.566 nan 8.360 nan 0.000 0.425 68 K N 1.341 121.526 120.400 -0.358 0.000 2.483 68 K HA 0.210 4.530 4.320 -0.001 0.000 0.206 68 K C -0.170 176.207 176.600 -0.371 0.000 1.086 68 K CA 0.051 56.192 56.287 -0.244 0.000 1.052 68 K CB 1.095 33.537 32.500 -0.097 0.000 0.904 68 K HN 0.366 nan 8.250 nan 0.000 0.557 69 E N 0.347 120.126 120.200 -0.702 0.000 2.292 69 E HA 0.437 4.786 4.350 -0.001 0.000 0.272 69 E C -1.491 174.613 176.600 -0.827 0.000 0.881 69 E CA -0.687 55.411 56.400 -0.503 0.000 0.754 69 E CB 1.714 31.265 29.700 -0.249 0.000 1.201 69 E HN -0.130 nan 8.360 nan 0.000 0.425 70 F N 0.386 120.343 119.950 0.010 0.000 2.578 70 F HA 0.212 4.739 4.527 -0.001 0.000 0.311 70 F C 0.934 176.740 175.800 0.011 0.000 1.094 70 F CA -0.676 57.331 58.000 0.011 0.000 0.923 70 F CB 2.105 41.113 39.000 0.013 0.000 1.230 70 F HN 0.407 nan 8.300 nan 0.000 0.450 71 S N -1.194 114.599 115.700 0.155 0.000 2.539 71 S HA 0.297 4.766 4.470 -0.001 0.000 0.221 71 S C 0.142 174.796 174.600 0.089 0.000 0.987 71 S CA -0.153 58.104 58.200 0.095 0.000 0.929 71 S CB 0.313 63.545 63.200 0.053 0.000 0.832 71 S HN 0.550 nan 8.310 nan 0.000 0.492 72 E N 0.951 121.217 120.200 0.110 0.000 2.423 72 E HA 0.560 4.910 4.350 -0.001 0.000 0.269 72 E C -1.407 175.227 176.600 0.056 0.000 0.948 72 E CA -0.850 55.591 56.400 0.070 0.000 0.802 72 E CB 2.549 32.282 29.700 0.055 0.000 1.339 72 E HN 0.055 nan 8.360 nan 0.000 0.445 73 V N 2.214 122.142 119.914 0.024 0.000 2.383 73 V HA 0.280 4.399 4.120 -0.001 0.000 0.275 73 V C 0.723 176.805 176.094 -0.020 0.000 1.036 73 V CA -0.015 62.282 62.300 -0.005 0.000 0.889 73 V CB 1.169 32.990 31.823 -0.004 0.000 0.985 73 V HN 0.638 nan 8.190 nan 0.000 0.459 74 E N 3.156 123.323 120.200 -0.055 0.000 2.453 74 E HA 0.420 4.770 4.350 -0.001 0.000 0.211 74 E C 1.185 177.748 176.600 -0.063 0.000 0.897 74 E CA 0.511 56.880 56.400 -0.052 0.000 1.063 74 E CB 1.192 30.856 29.700 -0.059 0.000 1.080 74 E HN 0.992 nan 8.360 nan 0.000 0.512 75 G N 2.086 110.837 108.800 -0.083 0.000 2.545 75 G HA2 -0.388 3.572 3.960 -0.001 0.000 0.240 75 G HA3 -0.388 3.572 3.960 -0.001 0.000 0.240 75 G C 0.602 175.451 174.900 -0.086 0.000 1.172 75 G CA 0.197 45.254 45.100 -0.072 0.000 0.949 75 G HN 0.192 nan 8.290 nan 0.000 0.574 76 R N -0.038 120.423 120.500 -0.065 0.000 2.096 76 R HA -0.061 4.278 4.340 -0.001 0.000 0.240 76 R C 2.779 179.039 176.300 -0.067 0.000 1.139 76 R CA 2.619 58.681 56.100 -0.063 0.000 0.952 76 R CB -0.475 29.798 30.300 -0.045 0.000 0.854 76 R HN 0.609 nan 8.270 nan 0.000 0.436 77 I N 0.806 121.340 120.570 -0.061 0.000 2.315 77 I HA -0.229 3.941 4.170 -0.001 0.000 0.248 77 I C 2.394 178.451 176.117 -0.101 0.000 1.117 77 I CA 1.516 62.784 61.300 -0.053 0.000 1.404 77 I CB -0.192 37.793 38.000 -0.026 0.000 1.071 77 I HN 0.328 nan 8.210 nan 0.000 0.419 78 Q N -0.176 119.509 119.800 -0.192 0.000 2.245 78 Q HA -0.193 4.147 4.340 -0.001 0.000 0.201 78 Q C 1.578 177.375 176.000 -0.338 0.000 0.955 78 Q CA 1.342 56.893 55.803 -0.421 0.000 0.870 78 Q CB 0.011 28.404 28.738 -0.575 0.000 0.945 78 Q HN 0.462 nan 8.270 nan 0.000 0.461 79 D N 0.619 120.903 120.400 -0.192 0.000 2.123 79 D HA -0.166 4.473 4.640 -0.001 0.000 0.196 79 D C 1.789 178.063 176.300 -0.043 0.000 0.992 79 D CA 0.749 54.681 54.000 -0.114 0.000 0.833 79 D CB -0.050 40.691 40.800 -0.098 0.000 0.954 79 D HN 0.220 nan 8.370 nan 0.000 0.455 80 L N 1.205 122.408 121.223 -0.033 0.000 2.044 80 L HA -0.079 4.260 4.340 -0.001 0.000 0.205 80 L C 1.915 178.836 176.870 0.086 0.000 1.075 80 L CA 1.668 56.534 54.840 0.044 0.000 0.747 80 L CB -0.535 41.539 42.059 0.025 0.000 0.903 80 L HN -0.052 nan 8.230 nan 0.000 0.435 81 E N -0.474 119.750 120.200 0.040 0.000 2.085 81 E HA -0.267 4.082 4.350 -0.001 0.000 0.194 81 E C 2.122 178.810 176.600 0.147 0.000 0.994 81 E CA 1.690 58.156 56.400 0.111 0.000 0.801 81 E CB -0.108 29.696 29.700 0.173 0.000 0.743 81 E HN 0.478 nan 8.360 nan 0.000 0.453 82 K N -0.121 120.338 120.400 0.099 0.000 2.057 82 K HA -0.171 4.149 4.320 -0.001 0.000 0.206 82 K C 2.103 178.792 176.600 0.149 0.000 1.050 82 K CA 1.193 57.563 56.287 0.139 0.000 0.935 82 K CB -0.263 32.285 32.500 0.081 0.000 0.715 82 K HN 0.205 nan 8.250 nan 0.000 0.439 83 Y N 1.353 121.661 120.300 0.014 0.000 2.181 83 Y HA -0.267 4.282 4.550 -0.001 0.000 0.288 83 Y C 2.117 178.031 175.900 0.023 0.000 1.146 83 Y CA 0.896 59.004 58.100 0.013 0.000 1.164 83 Y CB 0.076 38.535 38.460 -0.002 0.000 0.982 83 Y HN -0.223 nan 8.280 nan 0.000 0.515 84 V N 0.176 120.135 119.914 0.075 0.000 2.343 84 V HA -0.286 3.833 4.120 -0.001 0.000 0.247 84 V C 2.166 178.246 176.094 -0.024 0.000 1.051 84 V CA 2.289 64.589 62.300 -0.000 0.000 1.036 84 V CB -0.556 31.304 31.823 0.061 0.000 0.654 84 V HN 0.352 nan 8.190 nan 0.000 0.451 85 E N 0.245 120.460 120.200 0.025 0.000 2.158 85 E HA -0.191 4.159 4.350 -0.001 0.000 0.191 85 E C 1.771 178.375 176.600 0.008 0.000 0.982 85 E CA 1.335 57.754 56.400 0.032 0.000 0.823 85 E CB -0.285 29.453 29.700 0.063 0.000 0.766 85 E HN 0.664 nan 8.360 nan 0.000 0.468 86 D N -1.131 119.258 120.400 -0.017 0.000 2.117 86 D HA -0.139 4.501 4.640 -0.001 0.000 0.198 86 D C 1.918 178.161 176.300 -0.095 0.000 0.982 86 D CA 2.199 56.179 54.000 -0.034 0.000 0.828 86 D CB -0.312 40.477 40.800 -0.018 0.000 0.967 86 D HN 0.305 nan 8.370 nan 0.000 0.464 87 T N -2.111 112.314 114.554 -0.216 0.000 3.023 87 T HA -0.069 4.281 4.350 -0.001 0.000 0.266 87 T C 1.875 176.504 174.700 -0.118 0.000 1.093 87 T CA 1.079 63.041 62.100 -0.231 0.000 1.129 87 T CB -0.278 68.332 68.868 -0.429 0.000 0.899 87 T HN 0.099 nan 8.240 nan 0.000 0.491 88 K N 0.741 121.108 120.400 -0.055 0.000 2.026 88 K HA 0.016 4.336 4.320 -0.001 0.000 0.208 88 K C 2.207 178.878 176.600 0.119 0.000 1.048 88 K CA 1.463 57.774 56.287 0.040 0.000 0.929 88 K CB -0.375 32.181 32.500 0.094 0.000 0.713 88 K HN 0.432 nan 8.250 nan 0.000 0.439 89 I N 1.225 121.851 120.570 0.094 0.000 2.226 89 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 89 I C 1.586 177.766 176.117 0.105 0.000 1.100 89 I CA 1.403 62.778 61.300 0.124 0.000 1.374 89 I CB -0.243 37.799 38.000 0.071 0.000 1.057 89 I HN 0.212 nan 8.210 nan 0.000 0.413 90 D N 0.645 121.068 120.400 0.038 0.000 2.178 90 D HA -0.136 4.504 4.640 -0.001 0.000 0.201 90 D C 2.265 178.584 176.300 0.030 0.000 0.980 90 D CA 1.090 55.107 54.000 0.029 0.000 0.842 90 D CB -0.095 40.696 40.800 -0.015 0.000 0.948 90 D HN 0.250 nan 8.370 nan 0.000 0.472 91 L N -1.240 119.960 121.223 -0.038 0.000 2.044 91 L HA -0.080 4.260 4.340 -0.001 0.000 0.205 91 L C 2.044 178.838 176.870 -0.127 0.000 1.075 91 L CA 0.875 55.635 54.840 -0.134 0.000 0.747 91 L CB -0.245 41.655 42.059 -0.265 0.000 0.903 91 L HN 0.190 nan 8.230 nan 0.000 0.435 92 W N -0.387 120.935 121.300 0.037 0.000 2.402 92 W HA -0.149 4.511 4.660 -0.001 0.000 0.286 92 W C 2.782 179.327 176.519 0.044 0.000 1.221 92 W CA 0.916 58.283 57.345 0.037 0.000 1.257 92 W CB -0.084 29.382 29.460 0.010 0.000 1.120 92 W HN 0.023 nan 8.180 nan 0.000 0.551 93 S N -0.742 115.104 115.700 0.244 0.000 2.368 93 S HA -0.264 4.206 4.470 -0.001 0.000 0.224 93 S C 1.413 176.091 174.600 0.129 0.000 1.029 93 S CA 1.364 59.660 58.200 0.161 0.000 0.988 93 S CB -0.832 62.438 63.200 0.116 0.000 0.838 93 S HN 0.405 nan 8.310 nan 0.000 0.462 94 Y N 2.883 123.194 120.300 0.018 0.000 2.145 94 Y HA -0.185 4.364 4.550 -0.001 0.000 0.286 94 Y C 1.976 177.873 175.900 -0.005 0.000 1.145 94 Y CA 1.718 59.812 58.100 -0.010 0.000 1.148 94 Y CB -0.739 37.692 38.460 -0.048 0.000 0.981 94 Y HN 0.285 nan 8.280 nan 0.000 0.507 95 N N -0.036 118.740 118.700 0.127 0.000 2.036 95 N HA -0.264 4.476 4.740 -0.001 0.000 0.195 95 N C 1.973 177.498 175.510 0.025 0.000 1.037 95 N CA 1.068 54.145 53.050 0.045 0.000 0.855 95 N CB -0.401 38.114 38.487 0.046 0.000 1.033 95 N HN 0.493 nan 8.380 nan 0.000 0.423 96 A N 1.059 123.940 122.820 0.103 0.000 1.972 96 A HA -0.185 4.135 4.320 -0.001 0.000 0.219 96 A C 2.070 179.642 177.584 -0.020 0.000 1.169 96 A CA 1.456 53.533 52.037 0.066 0.000 0.635 96 A CB -0.386 18.666 19.000 0.088 0.000 0.810 96 A HN 0.269 nan 8.150 nan 0.000 0.446 97 E N -0.421 119.731 120.200 -0.079 0.000 2.107 97 E HA -0.118 4.232 4.350 -0.001 0.000 0.191 97 E C 1.757 178.248 176.600 -0.182 0.000 0.982 97 E CA 1.158 57.484 56.400 -0.122 0.000 0.809 97 E CB -0.278 29.339 29.700 -0.139 0.000 0.756 97 E HN 0.452 nan 8.360 nan 0.000 0.459 98 L N -0.075 120.966 121.223 -0.303 0.000 2.179 98 L HA 0.077 4.417 4.340 -0.001 0.000 0.208 98 L C 2.010 178.805 176.870 -0.125 0.000 1.096 98 L CA 1.203 55.880 54.840 -0.272 0.000 0.779 98 L CB -0.596 41.222 42.059 -0.402 0.000 0.922 98 L HN 0.321 nan 8.230 nan 0.000 0.443 99 L N -0.368 120.807 121.223 -0.081 0.000 1.994 99 L HA -0.113 4.227 4.340 -0.001 0.000 0.208 99 L C 2.572 179.433 176.870 -0.014 0.000 1.071 99 L CA 2.306 57.132 54.840 -0.023 0.000 0.745 99 L CB -0.855 41.213 42.059 0.014 0.000 0.892 99 L HN 0.284 nan 8.230 nan 0.000 0.431 100 V N -1.772 118.132 119.914 -0.016 0.000 2.626 100 V HA -0.053 4.067 4.120 -0.001 0.000 0.252 100 V C 2.402 178.490 176.094 -0.009 0.000 1.067 100 V CA 1.411 63.709 62.300 -0.004 0.000 1.081 100 V CB -1.439 30.381 31.823 -0.005 0.000 0.686 100 V HN 0.473 nan 8.190 nan 0.000 0.468 101 A N 0.970 123.773 122.820 -0.029 0.000 1.873 101 A HA -0.015 4.304 4.320 -0.001 0.000 0.215 101 A C 2.192 179.773 177.584 -0.005 0.000 1.186 101 A CA 2.130 54.152 52.037 -0.024 0.000 0.616 101 A CB -0.681 18.292 19.000 -0.045 0.000 0.823 101 A HN 0.597 nan 8.150 nan 0.000 0.442 102 L N -0.647 120.571 121.223 -0.008 0.000 2.017 102 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 102 L C 2.664 179.562 176.870 0.047 0.000 1.073 102 L CA 1.323 56.170 54.840 0.012 0.000 0.745 102 L CB -0.631 41.425 42.059 -0.005 0.000 0.894 102 L HN 0.311 nan 8.230 nan 0.000 0.432 103 E N 0.359 120.585 120.200 0.043 0.000 2.070 103 E HA -0.210 4.140 4.350 -0.001 0.000 0.197 103 E C 1.997 178.656 176.600 0.098 0.000 1.004 103 E CA 1.263 57.712 56.400 0.081 0.000 0.805 103 E CB -0.391 29.343 29.700 0.056 0.000 0.744 103 E HN 0.483 nan 8.360 nan 0.000 0.451 104 N N 0.741 119.473 118.700 0.054 0.000 2.142 104 N HA -0.151 4.588 4.740 -0.001 0.000 0.186 104 N C 1.866 177.400 175.510 0.041 0.000 1.023 104 N CA 0.903 53.975 53.050 0.037 0.000 0.852 104 N CB -0.376 38.118 38.487 0.012 0.000 0.998 104 N HN 0.128 nan 8.380 nan 0.000 0.424 105 Q N 0.450 120.281 119.800 0.050 0.000 2.096 105 Q HA -0.157 4.183 4.340 -0.001 0.000 0.204 105 Q C 1.992 178.046 176.000 0.091 0.000 0.982 105 Q CA 1.546 57.380 55.803 0.053 0.000 0.850 105 Q CB -0.466 28.301 28.738 0.050 0.000 0.901 105 Q HN 0.573 nan 8.270 nan 0.000 0.422 106 H N -1.466 117.620 119.070 0.027 0.000 2.428 106 H HA -0.035 4.521 4.556 -0.001 0.000 0.296 106 H C 1.258 176.620 175.328 0.057 0.000 1.062 106 H CA 1.603 57.678 56.048 0.045 0.000 1.350 106 H CB 0.392 30.178 29.762 0.040 0.000 1.403 106 H HN 0.321 nan 8.280 nan 0.000 0.533 107 T N 1.256 115.789 114.554 -0.034 0.000 2.821 107 T HA -0.075 4.275 4.350 -0.001 0.000 0.267 107 T C 2.222 176.891 174.700 -0.051 0.000 1.046 107 T CA 1.197 63.257 62.100 -0.066 0.000 1.139 107 T CB -0.099 68.777 68.868 0.013 0.000 0.871 107 T HN 0.305 nan 8.240 nan 0.000 0.454 108 I N 1.102 121.658 120.570 -0.023 0.000 2.394 108 I HA -0.132 4.038 4.170 -0.001 0.000 0.251 108 I C 2.015 178.137 176.117 0.009 0.000 1.136 108 I CA 1.086 62.377 61.300 -0.014 0.000 1.425 108 I CB -0.220 37.772 38.000 -0.014 0.000 1.079 108 I HN 0.140 nan 8.210 nan 0.000 0.425 109 D N 0.539 120.948 120.400 0.016 0.000 2.249 109 D HA -0.063 4.577 4.640 -0.001 0.000 0.205 109 D C 2.102 178.454 176.300 0.087 0.000 0.962 109 D CA 0.856 54.916 54.000 0.101 0.000 0.860 109 D CB 0.023 40.902 40.800 0.132 0.000 0.955 109 D HN 0.306 nan 8.370 nan 0.000 0.505 110 L N 0.403 121.574 121.223 -0.087 0.000 2.109 110 L HA -0.011 4.329 4.340 -0.001 0.000 0.207 110 L C 2.158 179.015 176.870 -0.023 0.000 1.086 110 L CA 1.926 56.700 54.840 -0.110 0.000 0.760 110 L CB -1.592 40.302 42.059 -0.275 0.000 0.910 110 L HN -0.082 nan 8.230 nan 0.000 0.437 111 T N -3.642 110.940 114.554 0.046 0.000 2.821 111 T HA -0.182 4.168 4.350 -0.001 0.000 0.267 111 T C 1.723 176.499 174.700 0.127 0.000 1.046 111 T CA 1.192 63.396 62.100 0.173 0.000 1.139 111 T CB -0.771 68.195 68.868 0.164 0.000 0.871 111 T HN 0.453 nan 8.240 nan 0.000 0.454 112 D N 1.333 121.773 120.400 0.066 0.000 2.117 112 D HA -0.103 4.536 4.640 -0.001 0.000 0.197 112 D C 2.389 178.660 176.300 -0.049 0.000 0.987 112 D CA 1.431 55.465 54.000 0.057 0.000 0.829 112 D CB -0.608 40.288 40.800 0.160 0.000 0.961 112 D HN 0.415 nan 8.370 nan 0.000 0.460 113 S N -0.384 115.208 115.700 -0.180 0.000 2.353 113 S HA -0.177 4.292 4.470 -0.001 0.000 0.222 113 S C 1.801 176.146 174.600 -0.424 0.000 1.035 113 S CA 1.317 59.109 58.200 -0.681 0.000 1.025 113 S CB -0.310 62.517 63.200 -0.621 0.000 0.902 113 S HN 0.199 nan 8.310 nan 0.000 0.440 114 E N 0.646 120.673 120.200 -0.288 0.000 2.118 114 E HA -0.171 4.178 4.350 -0.001 0.000 0.195 114 E C 1.960 178.233 176.600 -0.544 0.000 0.992 114 E CA 1.235 57.403 56.400 -0.386 0.000 0.804 114 E CB -0.554 28.906 29.700 -0.400 0.000 0.741 114 E HN 0.572 nan 8.360 nan 0.000 0.458 115 M N 1.518 120.847 119.600 -0.452 0.000 2.065 115 M HA -0.209 4.271 4.480 -0.001 0.000 0.259 115 M C 1.832 178.045 176.300 -0.145 0.000 1.069 115 M CA 1.960 57.072 55.300 -0.314 0.000 1.110 115 M CB -0.565 31.969 32.600 -0.109 0.000 1.328 115 M HN 0.018 nan 8.290 nan 0.000 0.405 116 N N -0.486 118.148 118.700 -0.109 0.000 2.120 116 N HA -0.170 4.569 4.740 -0.001 0.000 0.188 116 N C 1.577 177.128 175.510 0.067 0.000 1.024 116 N CA 1.700 54.786 53.050 0.060 0.000 0.852 116 N CB -0.070 38.434 38.487 0.028 0.000 1.003 116 N HN 0.409 nan 8.380 nan 0.000 0.424 117 K N 0.029 120.370 120.400 -0.099 0.000 2.063 117 K HA -0.099 4.221 4.320 -0.001 0.000 0.208 117 K C 1.943 178.529 176.600 -0.023 0.000 1.048 117 K CA 0.959 57.200 56.287 -0.076 0.000 0.928 117 K CB -0.247 32.157 32.500 -0.159 0.000 0.713 117 K HN 0.245 nan 8.250 nan 0.000 0.442 118 L N 0.008 121.190 121.223 -0.067 0.000 2.017 118 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 118 L C 2.215 179.136 176.870 0.084 0.000 1.073 118 L CA 1.241 56.057 54.840 -0.040 0.000 0.745 118 L CB -0.244 41.731 42.059 -0.141 0.000 0.894 118 L HN 0.171 nan 8.230 nan 0.000 0.432 119 F N 0.993 120.974 119.950 0.052 0.000 2.046 119 F HA -0.281 4.246 4.527 -0.000 0.000 0.297 119 F C 2.602 178.533 175.800 0.219 0.000 1.123 119 F CA 1.847 59.965 58.000 0.196 0.000 1.199 119 F CB -0.208 38.944 39.000 0.253 0.000 0.972 119 F HN 0.058 nan 8.300 nan 0.000 0.474 120 E N 0.539 120.923 120.200 0.307 0.000 2.160 120 E HA -0.277 4.072 4.350 -0.001 0.000 0.195 120 E C 2.195 178.811 176.600 0.027 0.000 0.991 120 E CA 1.321 57.827 56.400 0.177 0.000 0.810 120 E CB -0.458 29.353 29.700 0.184 0.000 0.742 120 E HN 0.499 nan 8.360 nan 0.000 0.466 121 K N 0.429 120.837 120.400 0.014 0.000 2.057 121 K HA -0.095 4.225 4.320 -0.001 0.000 0.206 121 K C 2.069 178.627 176.600 -0.070 0.000 1.050 121 K CA 1.516 57.793 56.287 -0.016 0.000 0.935 121 K CB 0.028 32.530 32.500 0.004 0.000 0.715 121 K HN -0.019 nan 8.250 nan 0.000 0.439 122 T N 0.952 115.447 114.554 -0.098 0.000 2.737 122 T HA -0.130 4.220 4.350 -0.001 0.000 0.265 122 T C 1.829 176.235 174.700 -0.490 0.000 1.038 122 T CA 1.171 63.135 62.100 -0.227 0.000 1.144 122 T CB -0.213 68.589 68.868 -0.110 0.000 0.866 122 T HN 0.317 nan 8.240 nan 0.000 0.434 123 R N 0.973 121.176 120.500 -0.496 0.000 2.115 123 R HA -0.157 4.183 4.340 -0.001 0.000 0.239 123 R C 2.589 178.726 176.300 -0.271 0.000 1.133 123 R CA 1.766 57.598 56.100 -0.446 0.000 0.935 123 R CB -0.175 30.086 30.300 -0.064 0.000 0.853 123 R HN 0.293 nan 8.270 nan 0.000 0.433 124 R N -0.008 120.403 120.500 -0.148 0.000 2.105 124 R HA -0.206 4.133 4.340 -0.001 0.000 0.239 124 R C 2.516 178.750 176.300 -0.111 0.000 1.135 124 R CA 2.091 58.133 56.100 -0.096 0.000 0.967 124 R CB -0.243 30.025 30.300 -0.053 0.000 0.861 124 R HN 0.452 nan 8.270 nan 0.000 0.442 125 Q N 0.768 120.491 119.800 -0.129 0.000 2.016 125 Q HA -0.115 4.224 4.340 -0.001 0.000 0.200 125 Q C 1.900 177.878 176.000 -0.037 0.000 0.978 125 Q CA 1.270 57.034 55.803 -0.066 0.000 0.833 125 Q CB -0.032 28.658 28.738 -0.080 0.000 0.895 125 Q HN 0.326 nan 8.270 nan 0.000 0.427 126 L N 0.402 121.486 121.223 -0.230 0.000 2.447 126 L HA -0.158 4.182 4.340 -0.001 0.000 0.225 126 L C 1.530 178.407 176.870 0.010 0.000 1.148 126 L CA 0.399 55.111 54.840 -0.214 0.000 0.808 126 L CB -0.478 41.293 42.059 -0.481 0.000 0.928 126 L HN 0.303 nan 8.230 nan 0.000 0.448 127 R N 0.158 120.627 120.500 -0.051 0.000 3.559 127 R HA -0.327 4.013 4.340 -0.001 0.000 0.569 127 R C 1.207 177.530 176.300 0.038 0.000 0.241 127 R CA 2.056 58.125 56.100 -0.051 0.000 1.762 127 R CB -0.900 29.271 30.300 -0.215 0.000 0.881 127 R HN 0.103 nan 8.270 nan 0.000 0.615 128 E N 1.223 121.485 120.200 0.104 0.000 2.485 128 E HA 0.035 4.385 4.350 -0.001 0.000 0.194 128 E C 0.449 177.114 176.600 0.109 0.000 1.098 128 E CA 0.420 56.882 56.400 0.104 0.000 0.878 128 E CB -0.218 29.553 29.700 0.119 0.000 0.939 128 E HN 0.262 nan 8.360 nan 0.000 0.503 129 N N -0.467 118.332 118.700 0.164 0.000 2.205 129 N HA 0.202 4.942 4.740 -0.001 0.000 0.201 129 N C -0.420 175.226 175.510 0.227 0.000 1.128 129 N CA 0.292 53.477 53.050 0.226 0.000 0.867 129 N CB 1.077 39.782 38.487 0.364 0.000 0.996 129 N HN 0.065 nan 8.380 nan 0.000 0.503 130 A N -0.077 122.837 122.820 0.156 0.000 2.515 130 A HA 0.702 5.021 4.320 -0.001 0.000 0.296 130 A C -1.033 176.700 177.584 0.248 0.000 1.094 130 A CA -0.589 51.542 52.037 0.156 0.000 0.718 130 A CB 1.970 20.950 19.000 -0.032 0.000 1.307 130 A HN 0.025 nan 8.150 nan 0.000 0.408 131 E N 0.247 120.631 120.200 0.307 0.000 2.277 131 E HA 0.344 4.693 4.350 -0.001 0.000 0.266 131 E C -1.112 175.665 176.600 0.294 0.000 0.901 131 E CA -0.655 55.933 56.400 0.313 0.000 0.782 131 E CB 2.309 32.232 29.700 0.371 0.000 1.228 131 E HN 0.670 nan 8.360 nan 0.000 0.424 132 E N 2.807 123.151 120.200 0.239 0.000 2.180 132 E HA 0.067 4.417 4.350 -0.001 0.000 0.283 132 E C 0.395 177.011 176.600 0.027 0.000 1.061 132 E CA -0.019 56.437 56.400 0.093 0.000 0.861 132 E CB 0.651 30.407 29.700 0.092 0.000 1.056 132 E HN 0.509 nan 8.360 nan 0.000 0.407 133 M N 2.988 122.571 119.600 -0.028 0.000 2.619 133 M HA 0.033 4.513 4.480 -0.001 0.000 0.251 133 M C 1.318 177.597 176.300 -0.034 0.000 1.106 133 M CA 1.041 56.335 55.300 -0.010 0.000 1.086 133 M CB 0.163 32.758 32.600 -0.010 0.000 1.465 133 M HN 0.947 nan 8.290 nan 0.000 0.506 134 G N 1.513 110.260 108.800 -0.089 0.000 3.079 134 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.214 134 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.214 134 G C 0.569 175.400 174.900 -0.114 0.000 1.335 134 G CA 0.263 45.288 45.100 -0.126 0.000 0.822 134 G HN 0.585 nan 8.290 nan 0.000 0.545 135 N N 3.053 121.738 118.700 -0.026 0.000 2.668 135 N HA 0.323 5.063 4.740 -0.001 0.000 0.201 135 N C 1.605 177.167 175.510 0.087 0.000 1.408 135 N CA 1.571 54.645 53.050 0.040 0.000 0.905 135 N CB -0.682 37.830 38.487 0.042 0.000 1.093 135 N HN 2.162 nan 8.380 nan 0.000 0.453 136 G N -1.595 107.242 108.800 0.061 0.000 2.179 136 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.260 136 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.260 136 G C -0.202 174.798 174.900 0.167 0.000 0.977 136 G CA 0.286 45.494 45.100 0.180 0.000 0.641 136 G HN 0.538 nan 8.290 nan 0.000 0.533 137 C N 0.591 119.903 119.300 0.020 0.000 2.351 137 C HA 0.763 5.222 4.460 -0.001 0.000 0.326 137 C C 0.302 175.185 174.990 -0.178 0.000 1.272 137 C CA -1.084 57.933 59.018 -0.001 0.000 1.650 137 C CB 0.142 27.916 27.740 0.057 0.000 2.257 137 C HN 0.288 nan 8.230 nan 0.000 0.505 138 F N 1.788 121.791 119.950 0.089 0.000 2.399 138 F HA 0.444 4.971 4.527 -0.000 0.000 0.334 138 F C 0.525 176.283 175.800 -0.069 0.000 1.097 138 F CA -0.513 57.487 58.000 -0.000 0.000 1.076 138 F CB 1.002 39.961 39.000 -0.068 0.000 1.162 138 F HN 0.393 nan 8.300 nan 0.000 0.495 139 K N 3.945 124.377 120.400 0.055 0.000 2.268 139 K HA 0.438 4.757 4.320 -0.001 0.000 0.276 139 K C -1.050 175.355 176.600 -0.325 0.000 1.080 139 K CA -0.006 56.161 56.287 -0.200 0.000 0.910 139 K CB 0.049 32.349 32.500 -0.332 0.000 1.163 139 K HN 0.576 nan 8.250 nan 0.000 0.465 140 I N 5.815 126.206 120.570 -0.299 0.000 2.379 140 I HA 0.070 4.239 4.170 -0.001 0.000 0.290 140 I C -0.108 175.772 176.117 -0.394 0.000 1.063 140 I CA -0.498 60.610 61.300 -0.320 0.000 1.351 140 I CB 0.464 38.240 38.000 -0.374 0.000 1.410 140 I HN 0.685 nan 8.210 nan 0.000 0.505 141 Y N 5.936 126.178 120.300 -0.097 0.000 2.706 141 Y HA 0.058 4.608 4.550 -0.001 0.000 0.362 141 Y C 0.439 176.353 175.900 0.023 0.000 1.107 141 Y CA -0.327 57.747 58.100 -0.042 0.000 1.477 141 Y CB -0.788 37.656 38.460 -0.026 0.000 1.326 141 Y HN 0.662 nan 8.280 nan 0.000 0.499 142 H N -3.358 115.746 119.070 0.056 0.000 2.981 142 H HA 0.336 4.892 4.556 -0.000 0.000 0.327 142 H C -1.232 174.101 175.328 0.010 0.000 1.342 142 H CA -1.652 54.431 56.048 0.059 0.000 1.123 142 H CB 0.697 30.512 29.762 0.087 0.000 1.851 142 H HN -0.294 nan 8.280 nan 0.000 0.531 143 K N 1.359 121.888 120.400 0.216 0.000 2.382 143 K HA 0.188 4.507 4.320 -0.001 0.000 0.286 143 K C -1.073 175.601 176.600 0.124 0.000 1.062 143 K CA 0.036 56.398 56.287 0.125 0.000 1.000 143 K CB -0.271 32.324 32.500 0.159 0.000 0.954 143 K HN 0.650 nan 8.250 nan 0.000 0.470 144 c N 6.482 125.049 118.600 -0.056 0.000 2.437 144 c HA 0.248 4.818 4.570 -0.001 0.000 0.307 144 c C -0.326 173.760 174.090 -0.007 0.000 1.093 144 c CA -1.008 55.283 56.329 -0.062 0.000 1.463 144 c CB -1.000 41.344 42.510 -0.276 0.000 1.926 144 c HN 0.894 nan 8.230 nan 0.000 0.420 145 D N 3.250 123.681 120.400 0.052 0.000 2.384 145 D HA 0.108 4.748 4.640 -0.001 0.000 0.244 145 D C 1.001 177.312 176.300 0.019 0.000 1.251 145 D CA -0.306 53.721 54.000 0.043 0.000 0.961 145 D CB 0.731 41.566 40.800 0.059 0.000 1.116 145 D HN 0.338 nan 8.370 nan 0.000 0.484 146 N N -0.466 118.244 118.700 0.016 0.000 2.348 146 N HA -0.136 4.604 4.740 -0.001 0.000 0.185 146 N C 1.544 177.030 175.510 -0.040 0.000 1.019 146 N CA 1.233 54.270 53.050 -0.021 0.000 0.880 146 N CB -0.483 38.010 38.487 0.009 0.000 0.965 146 N HN 0.603 nan 8.380 nan 0.000 0.437 147 A N -0.263 122.556 122.820 -0.001 0.000 2.021 147 A HA -0.045 4.274 4.320 -0.001 0.000 0.216 147 A C 2.569 180.169 177.584 0.026 0.000 1.163 147 A CA 0.780 52.820 52.037 0.005 0.000 0.676 147 A CB -0.900 18.115 19.000 0.025 0.000 0.818 147 A HN 0.464 nan 8.150 nan 0.000 0.453 148 c N -0.104 118.529 118.600 0.056 0.000 2.436 148 c HA -0.084 4.486 4.570 -0.001 0.000 0.277 148 c C 2.415 176.511 174.090 0.010 0.000 1.241 148 c CA 1.200 57.595 56.329 0.108 0.000 1.721 148 c CB -1.086 41.496 42.510 0.120 0.000 2.043 148 c HN 0.553 nan 8.230 nan 0.000 0.472 149 I N 1.248 121.758 120.570 -0.099 0.000 2.194 149 I HA -0.171 3.999 4.170 -0.001 0.000 0.246 149 I C 2.708 178.678 176.117 -0.245 0.000 1.093 149 I CA 1.810 62.971 61.300 -0.232 0.000 1.355 149 I CB -1.626 36.150 38.000 -0.373 0.000 1.046 149 I HN 0.574 nan 8.210 nan 0.000 0.413 150 E N 0.971 121.068 120.200 -0.171 0.000 2.110 150 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 150 E C 2.299 178.840 176.600 -0.098 0.000 0.988 150 E CA 1.887 58.203 56.400 -0.141 0.000 0.804 150 E CB 0.175 29.828 29.700 -0.079 0.000 0.745 150 E HN 0.587 nan 8.360 nan 0.000 0.458 151 S N 0.105 115.788 115.700 -0.029 0.000 2.406 151 S HA -0.081 4.389 4.470 -0.001 0.000 0.228 151 S C 2.168 176.776 174.600 0.014 0.000 1.020 151 S CA 0.654 58.871 58.200 0.028 0.000 0.965 151 S CB -0.486 62.781 63.200 0.112 0.000 0.798 151 S HN 0.224 nan 8.310 nan 0.000 0.488 152 I N 1.866 122.397 120.570 -0.065 0.000 2.179 152 I HA -0.162 4.008 4.170 -0.001 0.000 0.242 152 I C 3.060 179.025 176.117 -0.253 0.000 1.088 152 I CA 1.353 62.539 61.300 -0.190 0.000 1.357 152 I CB -0.308 37.461 38.000 -0.385 0.000 1.051 152 I HN 0.249 nan 8.210 nan 0.000 0.409 153 R N 1.221 121.476 120.500 -0.408 0.000 2.096 153 R HA -0.156 4.183 4.340 -0.001 0.000 0.235 153 R C 1.598 177.804 176.300 -0.157 0.000 1.127 153 R CA 1.748 57.537 56.100 -0.517 0.000 0.968 153 R CB -0.623 29.297 30.300 -0.633 0.000 0.861 153 R HN 0.524 nan 8.270 nan 0.000 0.440 154 N N -0.325 118.318 118.700 -0.095 0.000 2.383 154 N HA 0.043 4.783 4.740 -0.001 0.000 0.192 154 N C 0.672 176.182 175.510 0.001 0.000 1.141 154 N CA 0.694 53.731 53.050 -0.022 0.000 0.851 154 N CB 0.643 39.120 38.487 -0.017 0.000 0.976 154 N HN 0.252 nan 8.380 nan 0.000 0.465 155 G N -0.486 108.313 108.800 -0.001 0.000 2.176 155 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.252 155 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.252 155 G C 0.609 175.534 174.900 0.042 0.000 1.024 155 G CA 0.792 45.906 45.100 0.024 0.000 0.755 155 G HN 0.725 nan 8.290 nan 0.000 0.507 156 T N -3.350 111.237 114.554 0.055 0.000 3.044 156 T HA 0.358 4.707 4.350 -0.001 0.000 0.260 156 T C 0.806 175.571 174.700 0.108 0.000 1.019 156 T CA 0.178 62.315 62.100 0.062 0.000 0.921 156 T CB 0.241 69.130 68.868 0.035 0.000 1.053 156 T HN 0.866 nan 8.240 nan 0.000 0.533 157 Y N 3.339 123.645 120.300 0.011 0.000 2.729 157 Y HA 0.264 4.814 4.550 -0.000 0.000 0.331 157 Y C 0.043 175.996 175.900 0.090 0.000 1.208 157 Y CA -0.658 57.474 58.100 0.053 0.000 1.521 157 Y CB 0.154 38.624 38.460 0.016 0.000 1.233 157 Y HN 0.104 nan 8.280 nan 0.000 0.539 158 D N 5.100 125.341 120.400 -0.264 0.000 2.280 158 D HA 0.021 4.660 4.640 -0.001 0.000 0.243 158 D C 0.780 176.812 176.300 -0.446 0.000 1.129 158 D CA -0.170 53.690 54.000 -0.233 0.000 0.848 158 D CB 0.488 41.157 40.800 -0.219 0.000 1.107 158 D HN 0.904 nan 8.370 nan 0.000 0.471 159 H N 1.862 120.795 119.070 -0.228 0.000 2.470 159 H HA 0.035 4.590 4.556 -0.000 0.000 0.289 159 H C 0.876 176.153 175.328 -0.084 0.000 1.033 159 H CA 0.756 56.746 56.048 -0.097 0.000 1.331 159 H CB 0.367 30.204 29.762 0.125 0.000 1.414 159 H HN 0.268 nan 8.280 nan 0.000 0.545 160 D N 1.115 120.939 120.400 -0.961 0.000 2.117 160 D HA -0.130 4.509 4.640 -0.001 0.000 0.197 160 D C 2.286 178.327 176.300 -0.432 0.000 0.987 160 D CA 1.401 54.997 54.000 -0.673 0.000 0.829 160 D CB -0.011 40.512 40.800 -0.462 0.000 0.961 160 D HN 0.328 nan 8.370 nan 0.000 0.460 161 V N 0.325 119.951 119.914 -0.481 0.000 2.439 161 V HA -0.257 3.863 4.120 -0.001 0.000 0.253 161 V C 1.235 176.884 176.094 -0.742 0.000 1.074 161 V CA 1.666 63.578 62.300 -0.647 0.000 1.076 161 V CB -0.594 30.690 31.823 -0.899 0.000 0.664 161 V HN 0.323 nan 8.190 nan 0.000 0.461 162 Y N -2.187 117.875 120.300 -0.397 0.000 2.675 162 Y HA 0.351 4.901 4.550 -0.000 0.000 0.248 162 Y C 1.923 177.684 175.900 -0.232 0.000 1.161 162 Y CA -0.428 57.433 58.100 -0.398 0.000 1.203 162 Y CB -0.126 37.790 38.460 -0.906 0.000 1.262 162 Y HN -0.038 nan 8.280 nan 0.000 0.544 163 R N 1.313 121.775 120.500 -0.063 0.000 2.080 163 R HA -0.165 4.175 4.340 -0.001 0.000 0.236 163 R C 1.134 177.442 176.300 0.013 0.000 1.137 163 R CA 2.504 58.602 56.100 -0.003 0.000 0.943 163 R CB -0.067 30.198 30.300 -0.058 0.000 0.846 163 R HN 0.251 nan 8.270 nan 0.000 0.431 164 D N 0.028 120.419 120.400 -0.015 0.000 2.144 164 D HA -0.194 4.446 4.640 -0.001 0.000 0.199 164 D C 1.678 177.992 176.300 0.023 0.000 0.984 164 D CA 1.135 55.136 54.000 0.003 0.000 0.834 164 D CB -0.231 40.561 40.800 -0.014 0.000 0.955 164 D HN 0.484 nan 8.370 nan 0.000 0.465 165 E N 0.844 121.064 120.200 0.034 0.000 2.031 165 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 165 E C 2.066 178.728 176.600 0.103 0.000 0.994 165 E CA 1.137 57.583 56.400 0.076 0.000 0.800 165 E CB 0.012 29.781 29.700 0.114 0.000 0.752 165 E HN 0.146 nan 8.360 nan 0.000 0.447 166 A N 0.939 123.842 122.820 0.138 0.000 1.877 166 A HA -0.181 4.139 4.320 -0.001 0.000 0.216 166 A C 2.139 179.720 177.584 -0.006 0.000 1.186 166 A CA 1.274 53.407 52.037 0.160 0.000 0.620 166 A CB -0.732 18.409 19.000 0.235 0.000 0.822 166 A HN 0.357 nan 8.150 nan 0.000 0.443 167 L N 0.881 122.084 121.223 -0.033 0.000 2.083 167 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 167 L C 2.248 179.054 176.870 -0.106 0.000 1.083 167 L CA 2.051 56.817 54.840 -0.124 0.000 0.752 167 L CB -0.966 41.089 42.059 -0.006 0.000 0.899 167 L HN 0.621 nan 8.230 nan 0.000 0.433 168 N N -0.155 118.532 118.700 -0.020 0.000 2.062 168 N HA -0.255 4.485 4.740 -0.001 0.000 0.191 168 N C 1.739 177.236 175.510 -0.022 0.000 1.042 168 N CA 1.804 54.860 53.050 0.010 0.000 0.845 168 N CB -0.268 38.237 38.487 0.029 0.000 1.024 168 N HN 0.491 nan 8.380 nan 0.000 0.424 169 N N 0.084 118.773 118.700 -0.018 0.000 2.348 169 N HA -0.171 4.569 4.740 -0.001 0.000 0.185 169 N C 2.019 177.440 175.510 -0.149 0.000 1.019 169 N CA 0.736 53.783 53.050 -0.005 0.000 0.880 169 N CB 0.081 38.620 38.487 0.087 0.000 0.965 169 N HN 0.261 nan 8.380 nan 0.000 0.437 170 R N -0.794 119.476 120.500 -0.383 0.000 2.057 170 R HA 0.043 4.383 4.340 -0.001 0.000 0.224 170 R C 0.490 176.510 176.300 -0.467 0.000 1.136 170 R CA 1.086 56.697 56.100 -0.816 0.000 0.968 170 R CB 0.004 29.628 30.300 -1.126 0.000 0.863 170 R HN 0.124 nan 8.270 nan 0.000 0.433 171 F N 1.226 121.091 119.950 -0.141 0.000 2.645 171 F HA 0.293 4.820 4.527 -0.001 0.000 0.300 171 F C 0.043 175.814 175.800 -0.049 0.000 1.115 171 F CA -0.347 57.602 58.000 -0.085 0.000 1.355 171 F CB 0.331 39.297 39.000 -0.057 0.000 1.026 171 F HN -0.092 nan 8.300 nan 0.000 0.536 172 Q N 2.115 121.972 119.800 0.094 0.000 2.837 172 Q HA 0.168 4.508 4.340 -0.001 0.000 0.235 172 Q C 0.358 176.395 176.000 0.061 0.000 1.348 172 Q CA -0.153 55.691 55.803 0.068 0.000 0.990 172 Q CB -0.595 28.170 28.738 0.044 0.000 1.570 172 Q HN 0.511 nan 8.270 nan 0.000 0.575 173 I N -0.595 120.016 120.570 0.068 0.000 2.578 173 I HA 0.286 4.456 4.170 -0.001 0.000 0.286 173 I C 0.079 176.219 176.117 0.038 0.000 1.126 173 I CA -0.201 61.131 61.300 0.053 0.000 1.380 173 I CB 0.080 38.105 38.000 0.041 0.000 1.408 173 I HN -0.011 nan 8.210 nan 0.000 0.532 174 K N 4.631 125.054 120.400 0.038 0.000 2.575 174 K HA 0.678 4.998 4.320 -0.001 0.000 0.271 174 K C -0.906 175.714 176.600 0.032 0.000 1.013 174 K CA -0.176 56.130 56.287 0.032 0.000 0.939 174 K CB 1.529 34.047 32.500 0.029 0.000 1.328 174 K HN 0.912 nan 8.250 nan 0.000 0.450 175 G N 0.000 108.817 108.800 0.028 0.000 5.446 175 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 175 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 175 G CA 0.000 45.116 45.100 0.026 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925