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 2cxh_1_A DATA FIRST_RESID 13 DATA SEQUENCE GYRILVTTSR RPSPRIRSFV KDLSATIPGA FRFTRGHYSX EELAREAIIR DATA SEQUENCE GADRIVVVGE RRGNPGIIRV YAVEGPERPD NIVSFIVKGV SLSRERRWGL DATA SEQUENCE PSLRGGEVLV ARPLDSGVAV EFADAFVIAF HARLKPPEAA GYVEAVIESL DATA SEQUENCE DARTVAVTFR YGGAPVGPXL RLGKPAEXVK 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 13 G C 0.000 174.560 174.900 -0.566 0.000 0.946 13 G CA 0.000 44.836 45.100 -0.440 0.000 0.502 14 Y N 0.422 120.723 120.300 0.003 0.000 2.719 14 Y HA 0.384 4.934 4.550 0.000 0.000 0.251 14 Y C 1.604 177.582 175.900 0.130 0.000 1.159 14 Y CA -0.786 57.303 58.100 -0.018 0.000 1.166 14 Y CB 0.411 38.754 38.460 -0.196 0.000 1.219 14 Y HN 0.227 nan 8.280 nan 0.000 0.551 15 R N 0.658 121.305 120.500 0.245 0.000 2.652 15 R HA 0.542 4.882 4.340 -0.000 0.000 0.271 15 R C -0.664 175.812 176.300 0.294 0.000 1.129 15 R CA -0.435 55.842 56.100 0.296 0.000 1.200 15 R CB 0.822 31.319 30.300 0.330 0.000 1.146 15 R HN 0.070 nan 8.270 nan 0.000 0.581 16 I N 1.835 122.539 120.570 0.224 0.000 2.439 16 I HA 0.218 4.388 4.170 -0.000 0.000 0.283 16 I C -0.418 175.452 176.117 -0.410 0.000 1.023 16 I CA -0.489 60.824 61.300 0.021 0.000 1.100 16 I CB 1.744 39.785 38.000 0.068 0.000 1.238 16 I HN 0.312 nan 8.210 nan 0.000 0.445 17 L N 7.953 128.860 121.223 -0.527 0.000 2.315 17 L HA 0.440 4.780 4.340 -0.000 0.000 0.283 17 L C -0.769 175.786 176.870 -0.524 0.000 1.089 17 L CA -0.314 53.919 54.840 -1.012 0.000 0.833 17 L CB 0.696 42.395 42.059 -0.601 0.000 1.170 17 L HN 0.342 nan 8.230 nan 0.000 0.442 18 V N 5.158 124.772 119.914 -0.501 0.000 2.347 18 V HA 0.495 4.615 4.120 -0.000 0.000 0.280 18 V C 0.233 176.283 176.094 -0.073 0.000 1.021 18 V CA -0.248 61.926 62.300 -0.211 0.000 0.847 18 V CB 1.207 32.902 31.823 -0.213 0.000 0.990 18 V HN 0.901 nan 8.190 nan 0.000 0.444 19 T N 2.967 117.526 114.554 0.009 0.000 2.626 19 T HA 0.756 5.106 4.350 -0.000 0.000 0.279 19 T C -0.138 174.616 174.700 0.090 0.000 0.983 19 T CA 0.342 62.500 62.100 0.097 0.000 1.059 19 T CB 2.157 71.150 68.868 0.207 0.000 1.396 19 T HN 0.868 nan 8.240 nan 0.000 0.519 20 T N -0.816 113.801 114.554 0.104 0.000 2.858 20 T HA 0.723 5.073 4.350 -0.000 0.000 0.285 20 T C 0.124 174.880 174.700 0.094 0.000 1.052 20 T CA -0.410 61.750 62.100 0.100 0.000 1.009 20 T CB 0.935 69.853 68.868 0.084 0.000 1.241 20 T HN 0.811 nan 8.240 nan 0.000 0.542 21 S N 0.022 115.776 115.700 0.089 0.000 2.624 21 S HA 0.431 4.901 4.470 -0.000 0.000 0.263 21 S C 0.203 174.839 174.600 0.059 0.000 1.287 21 S CA -1.040 57.206 58.200 0.077 0.000 0.990 21 S CB -0.058 63.188 63.200 0.076 0.000 0.950 21 S HN 0.798 nan 8.310 nan 0.000 0.561 22 R N 0.631 121.162 120.500 0.052 0.000 2.623 22 R HA 0.219 4.559 4.340 -0.000 0.000 0.271 22 R C 0.157 176.472 176.300 0.024 0.000 1.043 22 R CA -0.099 56.021 56.100 0.033 0.000 1.083 22 R CB -0.003 30.326 30.300 0.049 0.000 0.974 22 R HN 0.641 nan 8.270 nan 0.000 0.436 23 R N 0.058 120.558 120.500 -0.000 0.000 3.205 23 R HA -0.130 4.210 4.340 -0.000 0.000 0.249 23 R C -2.087 174.222 176.300 0.015 0.000 0.937 23 R CA 0.033 56.134 56.100 0.001 0.000 0.641 23 R CB -1.696 28.614 30.300 0.016 0.000 1.114 23 R HN 0.582 nan 8.270 nan 0.000 0.451 24 P HA 0.043 nan 4.420 nan 0.000 0.269 24 P C -0.051 177.265 177.300 0.028 0.000 1.209 24 P CA 0.033 63.152 63.100 0.032 0.000 0.776 24 P CB 0.970 32.695 31.700 0.041 0.000 0.876 25 S N 3.543 119.263 115.700 0.034 0.000 2.600 25 S HA 0.121 4.591 4.470 -0.000 0.000 0.265 25 S C -1.264 173.356 174.600 0.033 0.000 1.325 25 S CA -0.837 57.380 58.200 0.029 0.000 1.002 25 S CB -0.207 63.011 63.200 0.028 0.000 0.921 25 S HN 0.414 nan 8.310 nan 0.000 0.554 26 P HA -0.125 nan 4.420 nan 0.000 0.216 26 P C 1.482 178.807 177.300 0.042 0.000 1.153 26 P CA 1.063 64.180 63.100 0.027 0.000 0.858 26 P CB 0.121 31.832 31.700 0.019 0.000 0.789 27 R N -0.338 120.189 120.500 0.044 0.000 2.115 27 R HA -0.094 4.246 4.340 -0.000 0.000 0.230 27 R C 1.941 178.309 176.300 0.112 0.000 1.111 27 R CA 1.121 57.258 56.100 0.062 0.000 0.976 27 R CB -0.500 29.821 30.300 0.035 0.000 0.870 27 R HN 0.079 nan 8.270 nan 0.000 0.445 28 I N 0.755 121.389 120.570 0.107 0.000 2.252 28 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 28 I C 2.176 178.387 176.117 0.158 0.000 1.102 28 I CA 1.411 62.809 61.300 0.163 0.000 1.385 28 I CB -1.104 36.969 38.000 0.122 0.000 1.064 28 I HN 0.224 nan 8.210 nan 0.000 0.414 29 R N 0.536 121.091 120.500 0.092 0.000 2.075 29 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 29 R C 2.496 178.830 176.300 0.055 0.000 1.126 29 R CA 1.543 57.677 56.100 0.057 0.000 0.963 29 R CB -0.335 29.983 30.300 0.031 0.000 0.858 29 R HN 0.290 nan 8.270 nan 0.000 0.435 30 S N 0.867 116.613 115.700 0.077 0.000 2.368 30 S HA -0.144 4.326 4.470 -0.000 0.000 0.225 30 S C 1.510 176.178 174.600 0.114 0.000 1.030 30 S CA 1.140 59.386 58.200 0.075 0.000 0.999 30 S CB -0.306 62.939 63.200 0.075 0.000 0.844 30 S HN 0.282 nan 8.310 nan 0.000 0.459 31 F N 2.663 122.619 119.950 0.010 0.000 2.113 31 F HA -0.069 4.458 4.527 -0.000 0.000 0.297 31 F C 2.117 177.920 175.800 0.005 0.000 1.103 31 F CA 0.821 58.830 58.000 0.014 0.000 1.248 31 F CB -0.788 38.228 39.000 0.027 0.000 0.999 31 F HN -0.035 nan 8.300 nan 0.000 0.475 32 V N 0.984 120.770 119.914 -0.214 0.000 2.407 32 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 32 V C 2.560 178.510 176.094 -0.240 0.000 1.055 32 V CA 2.277 64.387 62.300 -0.317 0.000 1.049 32 V CB -0.794 30.963 31.823 -0.109 0.000 0.662 32 V HN 0.355 nan 8.190 nan 0.000 0.455 33 K N -0.102 120.223 120.400 -0.125 0.000 2.057 33 K HA -0.237 4.082 4.320 -0.000 0.000 0.206 33 K C 1.917 178.449 176.600 -0.114 0.000 1.050 33 K CA 1.995 58.231 56.287 -0.086 0.000 0.935 33 K CB -0.218 32.262 32.500 -0.033 0.000 0.715 33 K HN 0.442 nan 8.250 nan 0.000 0.439 34 D N 0.354 120.686 120.400 -0.113 0.000 2.097 34 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 34 D C 1.862 178.040 176.300 -0.204 0.000 0.984 34 D CA 0.756 54.702 54.000 -0.091 0.000 0.826 34 D CB 0.003 40.812 40.800 0.016 0.000 0.973 34 D HN 0.137 nan 8.370 nan 0.000 0.460 35 L N 0.160 121.156 121.223 -0.379 0.000 2.046 35 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 35 L C 2.172 178.798 176.870 -0.407 0.000 1.077 35 L CA 1.604 56.151 54.840 -0.489 0.000 0.747 35 L CB -0.652 40.943 42.059 -0.773 0.000 0.896 35 L HN -0.092 nan 8.230 nan 0.000 0.432 36 S N -0.346 115.166 115.700 -0.314 0.000 2.419 36 S HA -0.057 4.413 4.470 -0.000 0.000 0.233 36 S C 1.864 176.365 174.600 -0.164 0.000 1.016 36 S CA 0.919 58.990 58.200 -0.216 0.000 0.974 36 S CB -0.435 62.681 63.200 -0.140 0.000 0.786 36 S HN 0.619 nan 8.310 nan 0.000 0.492 37 A N 0.534 123.255 122.820 -0.165 0.000 2.218 37 A HA 0.149 4.469 4.320 -0.000 0.000 0.209 37 A C 1.919 179.392 177.584 -0.185 0.000 1.168 37 A CA 0.802 52.760 52.037 -0.131 0.000 0.804 37 A CB -0.297 18.649 19.000 -0.089 0.000 0.834 37 A HN 0.415 nan 8.150 nan 0.000 0.482 38 T N -0.475 113.911 114.554 -0.280 0.000 3.056 38 T HA 0.301 4.651 4.350 -0.000 0.000 0.241 38 T C 0.605 175.063 174.700 -0.403 0.000 1.006 38 T CA 0.120 61.993 62.100 -0.378 0.000 1.115 38 T CB -0.044 68.473 68.868 -0.585 0.000 0.939 38 T HN 0.269 nan 8.240 nan 0.000 0.462 39 I N 3.463 123.784 120.570 -0.416 0.000 2.396 39 I HA 0.224 4.394 4.170 -0.000 0.000 0.289 39 I C -2.506 173.526 176.117 -0.142 0.000 1.056 39 I CA -2.453 58.666 61.300 -0.302 0.000 1.365 39 I CB 0.978 38.742 38.000 -0.394 0.000 1.407 39 I HN -0.081 nan 8.210 nan 0.000 0.509 40 P HA 0.045 nan 4.420 nan 0.000 0.264 40 P C 0.816 178.149 177.300 0.055 0.000 1.193 40 P CA 0.675 63.773 63.100 -0.003 0.000 0.763 40 P CB 0.686 32.409 31.700 0.038 0.000 0.810 41 G N 1.811 110.657 108.800 0.075 0.000 2.217 41 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.246 41 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.246 41 G C 0.413 175.424 174.900 0.185 0.000 0.990 41 G CA 0.024 45.210 45.100 0.145 0.000 0.627 41 G HN 0.850 nan 8.290 nan 0.000 0.522 42 A N -0.032 122.843 122.820 0.091 0.000 2.302 42 A HA 0.919 5.239 4.320 -0.000 0.000 0.285 42 A C -0.264 177.400 177.584 0.134 0.000 1.105 42 A CA 0.299 52.353 52.037 0.028 0.000 0.816 42 A CB 0.461 19.390 19.000 -0.119 0.000 1.067 42 A HN 1.719 nan 8.150 nan 0.000 0.489 43 F N -0.533 119.409 119.950 -0.014 0.000 2.628 43 F HA 0.670 5.197 4.527 -0.000 0.000 0.309 43 F C -0.138 175.681 175.800 0.032 0.000 1.108 43 F CA -1.242 56.760 58.000 0.003 0.000 0.971 43 F CB 1.138 40.155 39.000 0.028 0.000 1.279 43 F HN 0.799 nan 8.300 nan 0.000 0.441 44 R N 1.782 122.363 120.500 0.136 0.000 2.539 44 R HA 0.649 4.989 4.340 -0.000 0.000 0.275 44 R C -1.909 174.548 176.300 0.261 0.000 1.077 44 R CA -0.264 55.884 56.100 0.079 0.000 1.097 44 R CB 1.050 31.374 30.300 0.039 0.000 1.018 44 R HN 0.798 nan 8.270 nan 0.000 0.483 45 F N 0.779 120.737 119.950 0.014 0.000 2.574 45 F HA 0.273 4.800 4.527 -0.000 0.000 0.313 45 F C -0.985 174.850 175.800 0.059 0.000 1.130 45 F CA -0.597 57.453 58.000 0.084 0.000 0.936 45 F CB 2.494 41.530 39.000 0.061 0.000 1.219 45 F HN 0.612 nan 8.300 nan 0.000 0.445 46 T N 5.966 120.241 114.554 -0.464 0.000 2.779 46 T HA 0.137 4.487 4.350 -0.000 0.000 0.296 46 T C 1.155 175.733 174.700 -0.204 0.000 0.938 46 T CA -0.260 61.669 62.100 -0.284 0.000 1.119 46 T CB 1.194 69.891 68.868 -0.285 0.000 0.891 46 T HN 0.663 nan 8.240 nan 0.000 0.526 47 R N 3.634 124.144 120.500 0.018 0.000 2.081 47 R HA 0.051 4.391 4.340 -0.000 0.000 0.235 47 R C 1.715 178.028 176.300 0.022 0.000 1.131 47 R CA 1.941 58.129 56.100 0.146 0.000 0.960 47 R CB -1.069 29.288 30.300 0.095 0.000 0.856 47 R HN 0.982 nan 8.270 nan 0.000 0.436 48 G N -0.444 108.238 108.800 -0.196 0.000 2.622 48 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.307 48 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.307 48 G C 0.226 174.798 174.900 -0.547 0.000 1.226 48 G CA 0.609 45.420 45.100 -0.482 0.000 0.997 48 G HN 0.587 nan 8.290 nan 0.000 0.551 49 H N -0.132 118.778 119.070 -0.267 0.000 2.528 49 H HA 0.308 4.864 4.556 -0.000 0.000 0.282 49 H C 0.050 175.322 175.328 -0.093 0.000 1.097 49 H CA -0.352 55.604 56.048 -0.154 0.000 1.121 49 H CB 0.056 29.728 29.762 -0.150 0.000 1.590 49 H HN 0.350 nan 8.280 nan 0.000 0.553 50 Y N 2.442 122.811 120.300 0.114 0.000 2.511 50 Y HA 0.022 4.572 4.550 -0.000 0.000 0.332 50 Y C 1.511 177.447 175.900 0.060 0.000 1.177 50 Y CA -0.488 57.673 58.100 0.101 0.000 1.422 50 Y CB 0.600 39.145 38.460 0.141 0.000 1.271 50 Y HN 0.102 nan 8.280 nan 0.000 0.550 54 E N 1.318 121.505 120.200 -0.022 0.000 2.152 54 E HA -0.028 4.322 4.350 -0.000 0.000 0.192 54 E C 2.057 178.541 176.600 -0.194 0.000 0.983 54 E CA 1.094 57.470 56.400 -0.040 0.000 0.818 54 E CB 0.200 29.978 29.700 0.130 0.000 0.758 54 E HN 0.335 nan 8.360 nan 0.000 0.467 55 L N 0.627 121.739 121.223 -0.184 0.000 2.083 55 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 55 L C 2.575 179.278 176.870 -0.279 0.000 1.083 55 L CA 0.829 55.490 54.840 -0.298 0.000 0.752 55 L CB -0.460 41.461 42.059 -0.230 0.000 0.899 55 L HN 0.155 nan 8.230 nan 0.000 0.433 56 A N 0.354 123.061 122.820 -0.190 0.000 1.902 56 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 56 A C 2.364 179.868 177.584 -0.133 0.000 1.181 56 A CA 1.613 53.566 52.037 -0.140 0.000 0.623 56 A CB -0.435 18.508 19.000 -0.095 0.000 0.818 56 A HN 0.319 nan 8.150 nan 0.000 0.443 57 R N -0.463 119.958 120.500 -0.133 0.000 2.081 57 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 57 R C 2.009 178.222 176.300 -0.145 0.000 1.131 57 R CA 1.347 57.379 56.100 -0.112 0.000 0.960 57 R CB -0.218 30.031 30.300 -0.086 0.000 0.856 57 R HN 0.460 nan 8.270 nan 0.000 0.436 58 E N 0.478 120.535 120.200 -0.239 0.000 2.204 58 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 58 E C 1.898 178.358 176.600 -0.234 0.000 0.989 58 E CA 1.197 57.431 56.400 -0.277 0.000 0.824 58 E CB -0.134 29.252 29.700 -0.524 0.000 0.756 58 E HN 0.365 nan 8.360 nan 0.000 0.477 59 A N 1.249 123.935 122.820 -0.223 0.000 1.873 59 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 59 A C 2.333 179.885 177.584 -0.053 0.000 1.186 59 A CA 0.896 52.866 52.037 -0.111 0.000 0.616 59 A CB -0.592 18.340 19.000 -0.113 0.000 0.823 59 A HN 0.152 nan 8.150 nan 0.000 0.442 60 I N -0.101 120.426 120.570 -0.071 0.000 2.163 60 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 60 I C 2.270 178.353 176.117 -0.058 0.000 1.085 60 I CA 1.479 62.745 61.300 -0.057 0.000 1.347 60 I CB -0.425 37.541 38.000 -0.056 0.000 1.044 60 I HN 0.289 nan 8.210 nan 0.000 0.408 61 I N 0.429 120.961 120.570 -0.063 0.000 2.315 61 I HA -0.279 3.891 4.170 -0.000 0.000 0.251 61 I C 1.976 178.054 176.117 -0.065 0.000 1.125 61 I CA 1.498 62.765 61.300 -0.056 0.000 1.392 61 I CB -0.339 37.633 38.000 -0.047 0.000 1.065 61 I HN 0.210 nan 8.210 nan 0.000 0.424 62 R N 0.577 121.035 120.500 -0.071 0.000 2.388 62 R HA 0.205 4.545 4.340 -0.000 0.000 0.247 62 R C 1.045 177.292 176.300 -0.088 0.000 0.931 62 R CA 0.480 56.509 56.100 -0.119 0.000 1.082 62 R CB 0.412 30.598 30.300 -0.190 0.000 1.135 62 R HN 0.393 nan 8.270 nan 0.000 0.525 63 G N 1.062 109.829 108.800 -0.056 0.000 2.249 63 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.273 63 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.273 63 G C -0.043 174.858 174.900 0.002 0.000 1.036 63 G CA 0.325 45.392 45.100 -0.055 0.000 0.824 63 G HN 0.477 nan 8.290 nan 0.000 0.504 64 A N 0.007 122.864 122.820 0.061 0.000 2.317 64 A HA 0.707 5.027 4.320 -0.000 0.000 0.327 64 A C 0.754 178.384 177.584 0.078 0.000 1.178 64 A CA 0.259 52.378 52.037 0.137 0.000 0.817 64 A CB 0.955 20.104 19.000 0.248 0.000 1.189 64 A HN 0.619 nan 8.150 nan 0.000 0.489 65 D N 1.245 121.725 120.400 0.133 0.000 2.440 65 D HA 0.122 4.762 4.640 -0.000 0.000 0.216 65 D C -0.024 176.361 176.300 0.142 0.000 1.150 65 D CA 0.003 54.081 54.000 0.131 0.000 0.832 65 D CB 0.381 41.287 40.800 0.177 0.000 0.992 65 D HN 0.269 nan 8.370 nan 0.000 0.502 66 R N 0.380 120.948 120.500 0.114 0.000 2.673 66 R HA 0.567 4.907 4.340 -0.000 0.000 0.281 66 R C -0.872 175.435 176.300 0.012 0.000 0.991 66 R CA -0.598 55.535 56.100 0.055 0.000 0.896 66 R CB 2.236 32.552 30.300 0.026 0.000 1.201 66 R HN 0.055 nan 8.270 nan 0.000 0.457 67 I N 1.982 122.571 120.570 0.032 0.000 2.466 67 I HA 0.382 4.552 4.170 -0.000 0.000 0.289 67 I C -0.458 175.725 176.117 0.109 0.000 1.026 67 I CA -1.076 60.225 61.300 0.001 0.000 1.078 67 I CB 2.439 40.411 38.000 -0.047 0.000 1.249 67 I HN 0.069 nan 8.210 nan 0.000 0.429 68 V N 7.073 127.024 119.914 0.061 0.000 2.409 68 V HA 0.400 4.520 4.120 -0.000 0.000 0.291 68 V C -0.262 175.909 176.094 0.127 0.000 1.020 68 V CA -0.651 61.730 62.300 0.136 0.000 0.848 68 V CB 2.046 33.956 31.823 0.144 0.000 0.990 68 V HN 0.386 nan 8.190 nan 0.000 0.430 69 V N 5.855 125.890 119.914 0.202 0.000 2.378 69 V HA 0.397 4.517 4.120 -0.000 0.000 0.288 69 V C -0.106 176.101 176.094 0.189 0.000 1.016 69 V CA -0.656 61.750 62.300 0.176 0.000 0.840 69 V CB 1.862 33.805 31.823 0.199 0.000 0.994 69 V HN 0.597 nan 8.190 nan 0.000 0.431 70 V N 4.898 124.917 119.914 0.176 0.000 2.385 70 V HA 0.603 4.723 4.120 -0.000 0.000 0.269 70 V C 0.995 177.192 176.094 0.172 0.000 1.043 70 V CA 0.002 62.432 62.300 0.218 0.000 0.906 70 V CB 1.090 33.091 31.823 0.297 0.000 0.995 70 V HN 0.930 nan 8.190 nan 0.000 0.467 71 G N 4.118 113.010 108.800 0.153 0.000 2.522 71 G HA2 0.625 4.585 3.960 -0.000 0.000 0.304 71 G HA3 0.625 4.585 3.960 -0.000 0.000 0.304 71 G C -0.531 174.427 174.900 0.097 0.000 1.210 71 G CA -0.522 44.647 45.100 0.115 0.000 0.960 71 G HN 0.670 nan 8.290 nan 0.000 0.497 72 E N -0.904 119.339 120.200 0.073 0.000 2.249 72 E HA 0.543 4.893 4.350 -0.000 0.000 0.263 72 E C -0.635 175.989 176.600 0.040 0.000 0.950 72 E CA -0.842 55.590 56.400 0.054 0.000 0.827 72 E CB 2.403 32.131 29.700 0.047 0.000 1.220 72 E HN 0.375 nan 8.360 nan 0.000 0.411 73 R N 1.485 122.002 120.500 0.027 0.000 2.625 73 R HA 0.184 4.524 4.340 -0.000 0.000 0.286 73 R C -0.862 175.446 176.300 0.013 0.000 1.406 73 R CA -0.319 55.793 56.100 0.020 0.000 1.052 73 R CB 0.199 30.508 30.300 0.016 0.000 1.203 73 R HN 0.629 nan 8.270 nan 0.000 0.502 74 R N 2.297 122.806 120.500 0.016 0.000 3.416 74 R HA -0.244 4.096 4.340 -0.000 0.000 0.263 74 R C 0.657 176.963 176.300 0.010 0.000 1.053 74 R CA 0.937 57.044 56.100 0.012 0.000 0.705 74 R CB -1.666 28.639 30.300 0.008 0.000 1.124 74 R HN 1.132 nan 8.270 nan 0.000 0.444 75 G N -1.296 107.513 108.800 0.014 0.000 2.241 75 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.244 75 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.244 75 G C 0.054 174.960 174.900 0.011 0.000 0.998 75 G CA 0.353 45.461 45.100 0.014 0.000 0.621 75 G HN 0.521 nan 8.290 nan 0.000 0.519 76 N N 1.279 119.980 118.700 0.001 0.000 2.472 76 N HA 0.573 5.313 4.740 -0.000 0.000 0.289 76 N C -2.944 172.554 175.510 -0.021 0.000 1.156 76 N CA -1.826 51.213 53.050 -0.019 0.000 0.940 76 N CB 1.807 40.273 38.487 -0.034 0.000 1.200 76 N HN -0.027 nan 8.380 nan 0.000 0.511 77 P HA 0.094 nan 4.420 nan 0.000 0.267 77 P C 0.024 177.296 177.300 -0.046 0.000 1.209 77 P CA 0.185 63.247 63.100 -0.063 0.000 0.763 77 P CB 0.771 32.292 31.700 -0.298 0.000 0.816 78 G N 2.853 111.666 108.800 0.021 0.000 2.833 78 G HA2 0.302 4.262 3.960 -0.000 0.000 0.214 78 G HA3 0.302 4.262 3.960 -0.000 0.000 0.214 78 G C 0.027 174.971 174.900 0.073 0.000 1.075 78 G CA 0.201 45.322 45.100 0.034 0.000 0.799 78 G HN 0.505 nan 8.290 nan 0.000 0.541 79 I N -0.100 120.535 120.570 0.108 0.000 2.908 79 I HA 0.497 4.667 4.170 -0.000 0.000 0.300 79 I C -1.923 174.311 176.117 0.196 0.000 1.385 79 I CA -1.201 60.185 61.300 0.144 0.000 1.004 79 I CB 2.619 40.682 38.000 0.106 0.000 1.309 79 I HN -0.150 nan 8.210 nan 0.000 0.449 80 I N 6.226 126.940 120.570 0.241 0.000 2.439 80 I HA 0.446 4.616 4.170 -0.000 0.000 0.283 80 I C -0.642 175.567 176.117 0.154 0.000 1.023 80 I CA -0.542 60.928 61.300 0.283 0.000 1.100 80 I CB 1.559 39.841 38.000 0.469 0.000 1.238 80 I HN 0.416 nan 8.210 nan 0.000 0.445 81 R N 5.215 125.773 120.500 0.098 0.000 2.338 81 R HA 0.680 5.020 4.340 -0.000 0.000 0.317 81 R C -1.028 175.212 176.300 -0.100 0.000 0.968 81 R CA -0.763 55.287 56.100 -0.083 0.000 0.849 81 R CB 2.470 32.740 30.300 -0.049 0.000 1.128 81 R HN 0.287 nan 8.270 nan 0.000 0.448 82 V N 4.277 124.000 119.914 -0.319 0.000 2.513 82 V HA 0.407 4.527 4.120 -0.000 0.000 0.299 82 V C -0.925 174.928 176.094 -0.401 0.000 1.035 82 V CA -0.798 61.367 62.300 -0.224 0.000 0.889 82 V CB 1.167 32.816 31.823 -0.290 0.000 0.988 82 V HN 0.579 nan 8.190 nan 0.000 0.440 83 Y N 1.760 122.002 120.300 -0.097 0.000 2.485 83 Y HA 0.758 5.308 4.550 -0.000 0.000 0.345 83 Y C 0.389 176.244 175.900 -0.075 0.000 0.998 83 Y CA -0.857 57.194 58.100 -0.082 0.000 1.059 83 Y CB 1.933 40.357 38.460 -0.059 0.000 1.234 83 Y HN 0.712 nan 8.280 nan 0.000 0.461 84 A N 1.985 124.853 122.820 0.080 0.000 2.290 84 A HA 0.677 4.997 4.320 -0.000 0.000 0.310 84 A C -1.039 176.583 177.584 0.063 0.000 1.202 84 A CA -0.637 51.429 52.037 0.048 0.000 0.837 84 A CB 0.334 19.345 19.000 0.018 0.000 1.139 84 A HN 0.550 nan 8.150 nan 0.000 0.509 85 V N 3.415 123.360 119.914 0.052 0.000 2.318 85 V HA 0.232 4.352 4.120 -0.000 0.000 0.271 85 V C 0.458 176.567 176.094 0.024 0.000 1.030 85 V CA 0.040 62.355 62.300 0.026 0.000 0.844 85 V CB 0.441 32.267 31.823 0.006 0.000 1.015 85 V HN 1.110 nan 8.190 nan 0.000 0.460 86 E N 3.083 123.293 120.200 0.017 0.000 2.465 86 E HA 0.393 4.743 4.350 -0.000 0.000 0.209 86 E C 0.930 177.530 176.600 0.000 0.000 0.951 86 E CA 0.484 56.892 56.400 0.013 0.000 0.997 86 E CB 1.383 31.093 29.700 0.017 0.000 1.025 86 E HN 0.823 nan 8.360 nan 0.000 0.500 87 G N 0.501 109.297 108.800 -0.006 0.000 2.561 87 G HA2 0.188 4.148 3.960 -0.000 0.000 0.310 87 G HA3 0.188 4.148 3.960 -0.000 0.000 0.310 87 G C -2.515 172.373 174.900 -0.021 0.000 1.292 87 G CA -0.773 44.319 45.100 -0.013 0.000 0.811 87 G HN -0.270 nan 8.290 nan 0.000 0.482 88 P HA 0.105 nan 4.420 nan 0.000 0.233 88 P C 0.576 177.862 177.300 -0.024 0.000 1.167 88 P CA 0.525 63.609 63.100 -0.026 0.000 0.770 88 P CB 0.124 31.812 31.700 -0.020 0.000 0.837 89 E N 0.086 120.276 120.200 -0.016 0.000 2.391 89 E HA 0.058 4.408 4.350 -0.000 0.000 0.255 89 E C 0.135 176.724 176.600 -0.018 0.000 1.187 89 E CA -0.860 55.533 56.400 -0.012 0.000 0.941 89 E CB 0.582 30.279 29.700 -0.004 0.000 1.010 89 E HN -0.104 nan 8.360 nan 0.000 0.458 90 R N 1.613 122.106 120.500 -0.013 0.000 2.484 90 R HA 0.078 4.418 4.340 -0.000 0.000 0.293 90 R C -1.850 174.450 176.300 -0.001 0.000 1.023 90 R CA -1.123 54.965 56.100 -0.020 0.000 1.037 90 R CB 0.245 30.541 30.300 -0.006 0.000 0.951 90 R HN 0.468 nan 8.270 nan 0.000 0.418 91 P HA 0.060 nan 4.420 nan 0.000 0.275 91 P C -1.146 176.272 177.300 0.197 0.000 1.228 91 P CA -0.168 62.970 63.100 0.063 0.000 0.786 91 P CB 0.866 32.581 31.700 0.026 0.000 0.927 92 D N 1.367 121.865 120.400 0.162 0.000 2.256 92 D HA 0.083 4.723 4.640 -0.000 0.000 0.250 92 D C 0.372 176.708 176.300 0.061 0.000 1.093 92 D CA -0.064 54.007 54.000 0.119 0.000 0.882 92 D CB 0.732 41.549 40.800 0.029 0.000 1.185 92 D HN 0.404 nan 8.370 nan 0.000 0.437 93 N N 2.496 121.127 118.700 -0.115 0.000 2.399 93 N HA 0.062 4.802 4.740 -0.000 0.000 0.259 93 N C 1.337 176.647 175.510 -0.334 0.000 1.160 93 N CA -0.329 52.392 53.050 -0.549 0.000 0.946 93 N CB 0.404 38.578 38.487 -0.520 0.000 1.156 93 N HN 0.436 nan 8.380 nan 0.000 0.489 94 I N 1.010 121.381 120.570 -0.331 0.000 3.265 94 I HA 0.233 4.403 4.170 -0.000 0.000 0.282 94 I C -0.446 175.487 176.117 -0.306 0.000 1.207 94 I CA 0.078 61.228 61.300 -0.250 0.000 1.449 94 I CB 0.412 38.298 38.000 -0.191 0.000 1.121 94 I HN 0.098 nan 8.210 nan 0.000 0.442 95 V N 0.558 120.226 119.914 -0.411 0.000 2.969 95 V HA 0.511 4.631 4.120 -0.000 0.000 0.304 95 V C -0.797 174.921 176.094 -0.628 0.000 1.192 95 V CA -0.436 61.548 62.300 -0.526 0.000 0.962 95 V CB 1.978 33.440 31.823 -0.601 0.000 1.045 95 V HN 0.266 nan 8.190 nan 0.000 0.428 96 S N 2.824 118.108 115.700 -0.693 0.000 2.541 96 S HA 0.889 5.359 4.470 -0.000 0.000 0.280 96 S C -1.490 172.752 174.600 -0.597 0.000 1.112 96 S CA -0.420 57.457 58.200 -0.538 0.000 0.925 96 S CB 1.638 64.670 63.200 -0.279 0.000 1.067 96 S HN 0.467 nan 8.310 nan 0.000 0.479 97 F N 1.750 121.734 119.950 0.056 0.000 2.556 97 F HA 0.549 5.076 4.527 -0.000 0.000 0.314 97 F C -0.268 175.617 175.800 0.142 0.000 1.106 97 F CA -1.076 57.014 58.000 0.151 0.000 0.911 97 F CB 0.911 40.075 39.000 0.272 0.000 1.190 97 F HN 0.273 nan 8.300 nan 0.000 0.448 98 I N 3.545 124.317 120.570 0.336 0.000 2.395 98 I HA 0.214 4.384 4.170 -0.000 0.000 0.289 98 I C -0.094 176.146 176.117 0.206 0.000 1.023 98 I CA -0.635 60.792 61.300 0.212 0.000 1.350 98 I CB 1.128 39.221 38.000 0.156 0.000 1.409 98 I HN 0.215 nan 8.210 nan 0.000 0.507 99 V N 8.165 128.162 119.914 0.138 0.000 2.320 99 V HA 0.199 4.319 4.120 -0.000 0.000 0.265 99 V C 1.364 177.471 176.094 0.022 0.000 1.048 99 V CA -0.580 61.761 62.300 0.068 0.000 0.865 99 V CB 0.707 32.529 31.823 -0.002 0.000 1.043 99 V HN 0.651 nan 8.190 nan 0.000 0.474 100 K N 3.138 123.551 120.400 0.021 0.000 2.167 100 K HA 0.232 4.552 4.320 -0.000 0.000 0.203 100 K C 0.880 177.464 176.600 -0.026 0.000 1.052 100 K CA 0.806 57.095 56.287 0.005 0.000 0.956 100 K CB 0.482 32.988 32.500 0.010 0.000 0.735 100 K HN 0.800 nan 8.250 nan 0.000 0.451 101 G N -0.255 108.516 108.800 -0.049 0.000 2.579 101 G HA2 0.421 4.381 3.960 -0.000 0.000 0.292 101 G HA3 0.421 4.381 3.960 -0.000 0.000 0.292 101 G C -1.933 172.908 174.900 -0.099 0.000 1.484 101 G CA -0.449 44.608 45.100 -0.071 0.000 0.813 101 G HN -0.055 nan 8.290 nan 0.000 0.515 102 V N 0.199 120.040 119.914 -0.122 0.000 3.048 102 V HA 0.866 4.986 4.120 -0.000 0.000 0.303 102 V C -0.810 175.247 176.094 -0.063 0.000 1.214 102 V CA -0.055 62.175 62.300 -0.117 0.000 0.984 102 V CB 2.408 34.032 31.823 -0.331 0.000 1.054 102 V HN 1.784 nan 8.190 nan 0.000 0.430 103 S N 6.426 122.124 115.700 -0.003 0.000 2.519 103 S HA 0.749 5.219 4.470 -0.000 0.000 0.309 103 S C -0.732 173.882 174.600 0.023 0.000 1.100 103 S CA -0.765 57.420 58.200 -0.024 0.000 1.059 103 S CB 1.343 64.502 63.200 -0.069 0.000 1.008 103 S HN 0.768 nan 8.310 nan 0.000 0.478 104 L N 2.866 124.096 121.223 0.012 0.000 2.453 104 L HA 0.266 4.606 4.340 -0.000 0.000 0.261 104 L C 2.049 178.890 176.870 -0.048 0.000 1.179 104 L CA -0.472 54.402 54.840 0.056 0.000 0.813 104 L CB 0.673 42.767 42.059 0.058 0.000 1.110 104 L HN 1.022 nan 8.230 nan 0.000 0.466 105 S N 1.475 117.192 115.700 0.028 0.000 2.374 105 S HA -0.253 4.217 4.470 -0.000 0.000 0.227 105 S C 1.778 176.263 174.600 -0.192 0.000 1.037 105 S CA 1.389 59.559 58.200 -0.051 0.000 1.024 105 S CB -0.425 62.910 63.200 0.225 0.000 0.861 105 S HN 0.698 nan 8.310 nan 0.000 0.456 106 R N 1.702 122.155 120.500 -0.077 0.000 2.105 106 R HA -0.062 4.277 4.340 -0.000 0.000 0.239 106 R C 2.453 178.674 176.300 -0.131 0.000 1.135 106 R CA 1.815 57.871 56.100 -0.073 0.000 0.967 106 R CB -0.468 29.814 30.300 -0.030 0.000 0.861 106 R HN 0.630 nan 8.270 nan 0.000 0.442 107 E N -0.011 120.091 120.200 -0.162 0.000 2.158 107 E HA -0.015 4.335 4.350 -0.000 0.000 0.191 107 E C 1.771 178.197 176.600 -0.291 0.000 0.982 107 E CA 0.365 56.659 56.400 -0.177 0.000 0.823 107 E CB 0.189 29.809 29.700 -0.133 0.000 0.766 107 E HN 0.116 nan 8.360 nan 0.000 0.468 108 R N 0.545 120.729 120.500 -0.526 0.000 2.313 108 R HA 0.122 4.462 4.340 -0.000 0.000 0.199 108 R C 0.070 175.959 176.300 -0.685 0.000 0.958 108 R CA 0.137 55.718 56.100 -0.866 0.000 1.047 108 R CB 0.101 29.261 30.300 -1.900 0.000 0.955 108 R HN 0.074 nan 8.270 nan 0.000 0.481 109 R N -0.963 119.298 120.500 -0.398 0.000 3.776 109 R HA -0.158 4.182 4.340 -0.000 0.000 0.312 109 R C -0.692 175.628 176.300 0.034 0.000 1.181 109 R CA 1.174 57.188 56.100 -0.142 0.000 0.836 109 R CB -2.904 27.352 30.300 -0.074 0.000 1.324 109 R HN 0.337 nan 8.270 nan 0.000 0.501 110 W N -1.414 119.904 121.300 0.030 0.000 3.055 110 W HA 0.827 5.487 4.660 0.000 0.000 0.340 110 W C 0.497 177.036 176.519 0.034 0.000 1.180 110 W CA -0.998 56.367 57.345 0.033 0.000 1.077 110 W CB 0.010 29.495 29.460 0.042 0.000 1.479 110 W HN 0.026 nan 8.180 nan 0.000 0.593 111 G N 0.021 109.066 108.800 0.408 0.000 2.782 111 G HA2 0.706 4.666 3.960 -0.000 0.000 0.201 111 G HA3 0.706 4.666 3.960 -0.000 0.000 0.201 111 G C -1.518 173.520 174.900 0.230 0.000 1.374 111 G CA -1.073 44.178 45.100 0.252 0.000 1.039 111 G HN 0.543 nan 8.290 nan 0.000 0.576 112 L N 1.122 122.417 121.223 0.119 0.000 2.341 112 L HA 0.423 4.763 4.340 -0.000 0.000 0.267 112 L C -1.969 174.912 176.870 0.018 0.000 1.009 112 L CA -1.843 53.029 54.840 0.053 0.000 0.819 112 L CB 2.548 44.617 42.059 0.017 0.000 1.323 112 L HN 0.354 nan 8.230 nan 0.000 0.425 113 P HA 0.066 nan 4.420 nan 0.000 0.271 113 P C -0.779 176.418 177.300 -0.173 0.000 1.216 113 P CA -0.285 62.714 63.100 -0.168 0.000 0.771 113 P CB 0.950 32.317 31.700 -0.555 0.000 0.864 114 S N 3.165 118.852 115.700 -0.020 0.000 3.036 114 S HA 0.243 4.713 4.470 -0.000 0.000 0.301 114 S C 0.601 175.175 174.600 -0.043 0.000 1.205 114 S CA -0.447 57.762 58.200 0.016 0.000 0.999 114 S CB -0.743 62.523 63.200 0.111 0.000 1.337 114 S HN 0.299 nan 8.310 nan 0.000 0.515 115 L N 2.613 123.746 121.223 -0.149 0.000 2.399 115 L HA 0.551 4.891 4.340 -0.000 0.000 0.265 115 L C 1.316 178.163 176.870 -0.039 0.000 1.089 115 L CA -0.757 53.999 54.840 -0.141 0.000 0.802 115 L CB 0.548 42.494 42.059 -0.189 0.000 1.180 115 L HN 0.334 nan 8.230 nan 0.000 0.454 116 R N 0.741 121.236 120.500 -0.009 0.000 2.531 116 R HA 0.344 4.684 4.340 -0.000 0.000 0.316 116 R C 0.017 176.322 176.300 0.009 0.000 0.955 116 R CA 0.140 56.245 56.100 0.008 0.000 1.120 116 R CB 0.922 31.238 30.300 0.027 0.000 1.361 116 R HN 0.899 nan 8.270 nan 0.000 0.534 117 G N -0.594 108.210 108.800 0.006 0.000 2.906 117 G HA2 0.223 4.183 3.960 -0.000 0.000 0.686 117 G HA3 0.223 4.183 3.960 -0.000 0.000 0.686 117 G C 0.453 175.372 174.900 0.032 0.000 1.170 117 G CA -0.143 44.967 45.100 0.016 0.000 0.775 117 G HN 0.465 nan 8.290 nan 0.000 0.630 118 G N 0.307 109.133 108.800 0.043 0.000 2.195 118 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.246 118 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.246 118 G C 0.364 175.307 174.900 0.070 0.000 0.984 118 G CA 1.178 46.311 45.100 0.055 0.000 0.633 118 G HN 1.382 nan 8.290 nan 0.000 0.525 119 E N 0.004 120.246 120.200 0.069 0.000 2.408 119 E HA 0.501 4.851 4.350 -0.000 0.000 0.259 119 E C 0.825 177.493 176.600 0.114 0.000 1.110 119 E CA 0.376 56.836 56.400 0.101 0.000 0.929 119 E CB 1.476 31.219 29.700 0.071 0.000 0.971 119 E HN 1.119 nan 8.360 nan 0.000 0.438 120 V N -0.394 119.619 119.914 0.164 0.000 2.960 120 V HA 0.597 4.717 4.120 -0.000 0.000 0.315 120 V C -0.884 175.328 176.094 0.197 0.000 1.087 120 V CA -1.278 61.113 62.300 0.152 0.000 0.982 120 V CB 1.555 33.447 31.823 0.115 0.000 1.039 120 V HN 0.489 nan 8.190 nan 0.000 0.437 121 L N 2.929 124.262 121.223 0.182 0.000 2.307 121 L HA 0.777 5.117 4.340 -0.000 0.000 0.282 121 L C -0.470 176.512 176.870 0.187 0.000 1.051 121 L CA 0.049 55.024 54.840 0.224 0.000 0.804 121 L CB 1.549 43.759 42.059 0.251 0.000 1.197 121 L HN 0.666 nan 8.230 nan 0.000 0.431 122 V N 4.919 124.939 119.914 0.176 0.000 2.448 122 V HA 0.747 4.867 4.120 -0.000 0.000 0.295 122 V C 0.038 176.192 176.094 0.101 0.000 1.025 122 V CA -0.559 61.775 62.300 0.056 0.000 0.859 122 V CB 1.424 33.151 31.823 -0.159 0.000 0.988 122 V HN 0.962 nan 8.190 nan 0.000 0.431 123 A N 5.380 128.251 122.820 0.084 0.000 2.260 123 A HA 0.754 5.074 4.320 -0.000 0.000 0.308 123 A C 0.008 177.568 177.584 -0.039 0.000 1.254 123 A CA -0.506 51.546 52.037 0.025 0.000 0.874 123 A CB 0.335 19.377 19.000 0.069 0.000 1.153 123 A HN 0.817 nan 8.150 nan 0.000 0.527 124 R N 4.486 124.937 120.500 -0.082 0.000 2.371 124 R HA 0.411 4.751 4.340 -0.000 0.000 0.312 124 R C -2.936 173.304 176.300 -0.101 0.000 0.980 124 R CA -1.824 54.232 56.100 -0.072 0.000 0.867 124 R CB 1.766 32.038 30.300 -0.046 0.000 1.163 124 R HN 0.509 nan 8.270 nan 0.000 0.492 125 P HA 0.094 nan 4.420 nan 0.000 0.281 125 P C 0.257 177.519 177.300 -0.063 0.000 1.252 125 P CA -0.221 62.831 63.100 -0.081 0.000 0.778 125 P CB 1.328 33.000 31.700 -0.047 0.000 0.895 126 L N 1.743 122.923 121.223 -0.070 0.000 2.418 126 L HA 0.044 4.384 4.340 -0.000 0.000 0.218 126 L C 0.742 177.589 176.870 -0.039 0.000 1.125 126 L CA 0.924 55.731 54.840 -0.054 0.000 0.835 126 L CB -0.415 41.607 42.059 -0.062 0.000 0.953 126 L HN 0.501 nan 8.230 nan 0.000 0.454 127 D N -3.766 116.612 120.400 -0.036 0.000 2.610 127 D HA 0.133 4.773 4.640 -0.000 0.000 0.271 127 D C 0.410 176.702 176.300 -0.013 0.000 1.174 127 D CA -0.336 53.650 54.000 -0.023 0.000 0.949 127 D CB 0.959 41.745 40.800 -0.023 0.000 1.430 127 D HN -0.138 nan 8.370 nan 0.000 0.467 128 S N -1.196 114.500 115.700 -0.006 0.000 2.671 128 S HA 0.311 4.781 4.470 -0.000 0.000 0.220 128 S C 1.116 175.722 174.600 0.010 0.000 0.951 128 S CA -0.251 57.950 58.200 0.001 0.000 0.932 128 S CB -0.559 62.642 63.200 0.000 0.000 0.777 128 S HN 0.633 nan 8.310 nan 0.000 0.508 129 G N 1.101 109.908 108.800 0.012 0.000 2.580 129 G HA2 0.266 4.225 3.960 -0.000 0.000 0.225 129 G HA3 0.266 4.225 3.960 -0.000 0.000 0.225 129 G C 0.911 175.843 174.900 0.053 0.000 1.521 129 G CA 0.015 45.130 45.100 0.025 0.000 1.068 129 G HN 0.287 nan 8.290 nan 0.000 0.564 130 V N 0.755 120.718 119.914 0.083 0.000 2.867 130 V HA -0.035 4.085 4.120 -0.000 0.000 0.260 130 V C 3.002 179.248 176.094 0.253 0.000 1.099 130 V CA 2.367 64.767 62.300 0.167 0.000 1.122 130 V CB -0.818 31.142 31.823 0.227 0.000 0.708 130 V HN 0.734 nan 8.190 nan 0.000 0.490 131 A N -0.535 122.360 122.820 0.124 0.000 1.978 131 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 131 A C 2.311 179.952 177.584 0.095 0.000 1.170 131 A CA 2.090 54.169 52.037 0.071 0.000 0.636 131 A CB -0.607 18.367 19.000 -0.043 0.000 0.810 131 A HN 0.449 nan 8.150 nan 0.000 0.448 132 V N 0.099 120.057 119.914 0.073 0.000 2.343 132 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 132 V C 2.362 178.499 176.094 0.070 0.000 1.051 132 V CA 2.257 64.587 62.300 0.050 0.000 1.036 132 V CB -0.797 31.045 31.823 0.030 0.000 0.654 132 V HN 0.667 nan 8.190 nan 0.000 0.451 133 E N -0.573 119.682 120.200 0.091 0.000 2.106 133 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 133 E C 2.089 178.716 176.600 0.044 0.000 0.984 133 E CA 1.260 57.681 56.400 0.036 0.000 0.806 133 E CB -0.210 29.480 29.700 -0.017 0.000 0.750 133 E HN 0.588 nan 8.360 nan 0.000 0.458 134 F N 1.078 121.063 119.950 0.058 0.000 2.234 134 F HA -0.102 4.425 4.527 -0.000 0.000 0.299 134 F C 2.427 178.248 175.800 0.035 0.000 1.087 134 F CA 0.972 59.033 58.000 0.101 0.000 1.340 134 F CB -0.296 38.685 39.000 -0.032 0.000 1.031 134 F HN 0.003 nan 8.300 nan 0.000 0.500 135 A N -0.107 122.777 122.820 0.107 0.000 1.902 135 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 135 A C 1.964 179.630 177.584 0.137 0.000 1.181 135 A CA 2.011 54.061 52.037 0.022 0.000 0.623 135 A CB -0.778 18.214 19.000 -0.014 0.000 0.818 135 A HN 0.240 nan 8.150 nan 0.000 0.443 136 D N 0.091 120.557 120.400 0.110 0.000 2.144 136 D HA -0.056 4.584 4.640 -0.000 0.000 0.199 136 D C 2.187 178.562 176.300 0.126 0.000 0.984 136 D CA 1.464 55.518 54.000 0.090 0.000 0.834 136 D CB -0.376 40.448 40.800 0.041 0.000 0.955 136 D HN 0.429 nan 8.370 nan 0.000 0.465 137 A N 0.080 123.013 122.820 0.189 0.000 1.930 137 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 137 A C 1.939 179.721 177.584 0.329 0.000 1.175 137 A CA 0.812 52.983 52.037 0.223 0.000 0.627 137 A CB -0.778 18.429 19.000 0.344 0.000 0.815 137 A HN 0.108 nan 8.150 nan 0.000 0.443 138 F N -0.161 119.898 119.950 0.182 0.000 2.234 138 F HA -0.097 4.430 4.527 -0.000 0.000 0.299 138 F C 2.437 178.303 175.800 0.110 0.000 1.087 138 F CA 0.879 59.006 58.000 0.210 0.000 1.340 138 F CB -0.640 38.548 39.000 0.313 0.000 1.031 138 F HN 0.025 nan 8.300 nan 0.000 0.500 139 V N 0.024 120.094 119.914 0.261 0.000 2.295 139 V HA -0.295 3.824 4.120 -0.000 0.000 0.246 139 V C 2.440 178.560 176.094 0.044 0.000 1.049 139 V CA 1.359 63.748 62.300 0.148 0.000 1.024 139 V CB -0.509 31.378 31.823 0.106 0.000 0.648 139 V HN 0.161 nan 8.190 nan 0.000 0.447 140 I N 0.448 121.009 120.570 -0.014 0.000 2.202 140 I HA -0.162 4.008 4.170 -0.000 0.000 0.242 140 I C 2.677 178.636 176.117 -0.265 0.000 1.091 140 I CA 1.995 63.233 61.300 -0.103 0.000 1.368 140 I CB -1.642 36.295 38.000 -0.106 0.000 1.058 140 I HN 0.308 nan 8.210 nan 0.000 0.410 141 A N 0.296 122.878 122.820 -0.397 0.000 1.898 141 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 141 A C 1.614 178.701 177.584 -0.828 0.000 1.181 141 A CA 1.405 52.995 52.037 -0.746 0.000 0.620 141 A CB -0.608 17.706 19.000 -1.144 0.000 0.819 141 A HN 0.381 nan 8.150 nan 0.000 0.442 142 F N -1.911 117.935 119.950 -0.173 0.000 2.683 142 F HA 0.304 4.831 4.527 -0.000 0.000 0.306 142 F C 0.440 176.207 175.800 -0.056 0.000 1.102 142 F CA -0.559 57.349 58.000 -0.154 0.000 1.244 142 F CB -0.238 38.710 39.000 -0.087 0.000 1.029 142 F HN 0.336 nan 8.300 nan 0.000 0.545 143 H N -0.820 118.336 119.070 0.143 0.000 2.862 143 H HA -0.142 4.414 4.556 -0.000 0.000 0.290 143 H C 0.825 176.224 175.328 0.118 0.000 1.211 143 H CA 0.172 56.274 56.048 0.090 0.000 1.140 143 H CB -1.538 28.260 29.762 0.061 0.000 1.341 143 H HN 0.351 nan 8.280 nan 0.000 0.392 144 A N 0.936 123.914 122.820 0.264 0.000 2.346 144 A HA 0.557 4.877 4.320 -0.000 0.000 0.252 144 A C 0.874 178.551 177.584 0.155 0.000 1.089 144 A CA -0.201 51.985 52.037 0.248 0.000 0.797 144 A CB 0.763 19.976 19.000 0.356 0.000 1.047 144 A HN 0.353 nan 8.150 nan 0.000 0.494 145 R N 0.428 120.988 120.500 0.100 0.000 2.664 145 R HA 0.476 4.816 4.340 -0.000 0.000 0.286 145 R C 0.197 176.507 176.300 0.016 0.000 0.967 145 R CA -0.738 55.385 56.100 0.038 0.000 0.933 145 R CB 1.306 31.600 30.300 -0.010 0.000 1.146 145 R HN 0.694 nan 8.270 nan 0.000 0.468 146 L N 0.795 122.019 121.223 0.002 0.000 2.307 146 L HA 0.131 4.471 4.340 -0.000 0.000 0.211 146 L C 0.791 177.632 176.870 -0.048 0.000 1.099 146 L CA 0.818 55.651 54.840 -0.012 0.000 0.816 146 L CB 0.029 42.087 42.059 -0.001 0.000 0.952 146 L HN 0.394 nan 8.230 nan 0.000 0.455 147 K N 1.565 121.930 120.400 -0.059 0.000 2.240 147 K HA 0.334 4.654 4.320 -0.000 0.000 0.271 147 K C -2.426 174.087 176.600 -0.145 0.000 1.018 147 K CA -1.923 54.315 56.287 -0.082 0.000 0.874 147 K CB 1.572 34.041 32.500 -0.051 0.000 1.098 147 K HN -0.226 nan 8.250 nan 0.000 0.458 148 P HA 0.140 nan 4.420 nan 0.000 0.269 148 P C -2.564 174.600 177.300 -0.227 0.000 1.209 148 P CA -0.965 61.868 63.100 -0.446 0.000 0.776 148 P CB 0.154 31.535 31.700 -0.531 0.000 0.876 149 P HA 0.073 nan 4.420 nan 0.000 0.271 149 P C 0.800 178.141 177.300 0.068 0.000 1.218 149 P CA 0.030 63.131 63.100 0.002 0.000 0.780 149 P CB 0.561 32.312 31.700 0.084 0.000 0.901 150 E N 1.215 121.447 120.200 0.054 0.000 2.107 150 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 150 E C 1.304 177.952 176.600 0.079 0.000 0.982 150 E CA 1.604 58.041 56.400 0.060 0.000 0.809 150 E CB -0.170 29.551 29.700 0.035 0.000 0.756 150 E HN 0.515 nan 8.360 nan 0.000 0.459 151 A N 0.345 123.214 122.820 0.082 0.000 1.977 151 A HA 0.483 4.803 4.320 -0.000 0.000 0.197 151 A C 1.219 178.857 177.584 0.091 0.000 1.554 151 A CA 0.441 52.522 52.037 0.073 0.000 1.037 151 A CB -0.128 18.900 19.000 0.048 0.000 1.083 151 A HN 0.155 nan 8.150 nan 0.000 0.471 152 A N 0.635 123.520 122.820 0.107 0.000 2.547 152 A HA 0.458 4.778 4.320 -0.000 0.000 0.233 152 A C 0.945 178.635 177.584 0.177 0.000 1.067 152 A CA 0.462 52.573 52.037 0.123 0.000 0.763 152 A CB -0.515 18.556 19.000 0.119 0.000 1.007 152 A HN 1.105 nan 8.150 nan 0.000 0.506 153 G N -0.605 108.286 108.800 0.151 0.000 2.539 153 G HA2 0.530 4.490 3.960 -0.000 0.000 0.258 153 G HA3 0.530 4.490 3.960 -0.000 0.000 0.258 153 G C -0.592 174.473 174.900 0.274 0.000 1.202 153 G CA 0.271 45.461 45.100 0.150 0.000 0.851 153 G HN 1.553 nan 8.290 nan 0.000 0.556 154 Y N -1.793 118.640 120.300 0.221 0.000 2.558 154 Y HA 0.577 5.127 4.550 -0.000 0.000 0.333 154 Y C -1.129 174.938 175.900 0.278 0.000 1.125 154 Y CA -1.645 56.572 58.100 0.194 0.000 1.039 154 Y CB 0.783 39.317 38.460 0.123 0.000 1.331 154 Y HN 0.457 nan 8.280 nan 0.000 0.456 155 V N 2.865 123.028 119.914 0.415 0.000 2.439 155 V HA 0.347 4.467 4.120 -0.000 0.000 0.282 155 V C -0.268 176.085 176.094 0.431 0.000 1.039 155 V CA -0.590 61.919 62.300 0.348 0.000 0.913 155 V CB 1.401 33.324 31.823 0.167 0.000 0.983 155 V HN 0.849 nan 8.190 nan 0.000 0.460 156 E N 2.994 123.421 120.200 0.379 0.000 2.175 156 E HA 0.657 5.007 4.350 -0.000 0.000 0.278 156 E C -0.523 176.189 176.600 0.186 0.000 0.969 156 E CA -0.722 55.858 56.400 0.299 0.000 0.796 156 E CB 1.510 31.369 29.700 0.265 0.000 1.104 156 E HN 0.818 nan 8.360 nan 0.000 0.395 157 A N 4.644 127.518 122.820 0.091 0.000 2.322 157 A HA 0.350 4.669 4.320 -0.000 0.000 0.327 157 A C -0.618 176.817 177.584 -0.247 0.000 1.394 157 A CA -0.614 51.309 52.037 -0.191 0.000 0.921 157 A CB 0.490 19.437 19.000 -0.088 0.000 1.153 157 A HN 0.413 nan 8.150 nan 0.000 0.523 158 V N 4.525 124.285 119.914 -0.256 0.000 2.455 158 V HA 0.247 4.367 4.120 -0.000 0.000 0.273 158 V C 0.053 175.982 176.094 -0.277 0.000 1.045 158 V CA 0.239 62.416 62.300 -0.204 0.000 0.976 158 V CB 0.550 32.288 31.823 -0.142 0.000 0.993 158 V HN 0.687 nan 8.190 nan 0.000 0.475 159 I N 4.790 125.203 120.570 -0.262 0.000 2.389 159 I HA 0.488 4.658 4.170 -0.000 0.000 0.288 159 I C -0.032 175.961 176.117 -0.205 0.000 0.999 159 I CA -0.271 60.852 61.300 -0.296 0.000 1.129 159 I CB 1.646 39.428 38.000 -0.362 0.000 1.288 159 I HN 0.636 nan 8.210 nan 0.000 0.444 160 E N 4.939 125.019 120.200 -0.200 0.000 2.187 160 E HA 0.412 4.762 4.350 -0.000 0.000 0.268 160 E C -1.027 175.482 176.600 -0.152 0.000 0.896 160 E CA -0.597 55.717 56.400 -0.142 0.000 0.766 160 E CB 1.672 31.307 29.700 -0.109 0.000 1.142 160 E HN 0.554 nan 8.360 nan 0.000 0.408 161 S N 4.451 120.088 115.700 -0.105 0.000 2.531 161 S HA 0.143 4.613 4.470 -0.000 0.000 0.279 161 S C 1.055 175.611 174.600 -0.073 0.000 1.305 161 S CA -0.240 57.908 58.200 -0.087 0.000 1.058 161 S CB 0.637 63.818 63.200 -0.033 0.000 0.899 161 S HN 0.536 nan 8.310 nan 0.000 0.493 162 L N 1.618 122.795 121.223 -0.077 0.000 2.425 162 L HA 0.254 4.594 4.340 -0.000 0.000 0.215 162 L C 0.311 177.165 176.870 -0.027 0.000 1.065 162 L CA 0.223 55.031 54.840 -0.054 0.000 0.842 162 L CB -0.069 41.951 42.059 -0.064 0.000 1.033 162 L HN 0.678 nan 8.230 nan 0.000 0.474 163 D N -3.139 117.252 120.400 -0.015 0.000 2.779 163 D HA 0.245 4.885 4.640 -0.000 0.000 0.331 163 D C 0.393 176.710 176.300 0.029 0.000 1.331 163 D CA -0.052 53.952 54.000 0.007 0.000 0.866 163 D CB 0.826 41.633 40.800 0.011 0.000 1.409 163 D HN -0.160 nan 8.370 nan 0.000 0.486 164 A N -0.884 121.959 122.820 0.038 0.000 2.125 164 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 164 A C 1.369 179.011 177.584 0.097 0.000 1.156 164 A CA 1.090 53.161 52.037 0.057 0.000 0.671 164 A CB -0.475 18.550 19.000 0.042 0.000 0.794 164 A HN 0.380 nan 8.150 nan 0.000 0.459 165 R N -1.038 119.528 120.500 0.110 0.000 2.549 165 R HA 0.175 4.515 4.340 -0.000 0.000 0.361 165 R C -0.807 175.634 176.300 0.235 0.000 0.969 165 R CA 0.283 56.491 56.100 0.179 0.000 1.158 165 R CB 0.251 30.626 30.300 0.126 0.000 1.456 165 R HN 0.339 nan 8.270 nan 0.000 0.540 166 T N 0.951 115.571 114.554 0.110 0.000 2.900 166 T HA 0.557 4.907 4.350 -0.000 0.000 0.295 166 T C -0.354 174.217 174.700 -0.215 0.000 1.044 166 T CA -0.666 61.420 62.100 -0.024 0.000 0.995 166 T CB 2.729 71.588 68.868 -0.015 0.000 1.072 166 T HN 0.003 nan 8.240 nan 0.000 0.473 167 V N -1.146 118.491 119.914 -0.461 0.000 3.130 167 V HA 1.042 5.162 4.120 -0.000 0.000 0.310 167 V C -0.809 175.074 176.094 -0.351 0.000 1.158 167 V CA -1.507 60.501 62.300 -0.487 0.000 1.029 167 V CB 1.568 32.891 31.823 -0.833 0.000 1.057 167 V HN 1.168 nan 8.190 nan 0.000 0.436 168 A N 1.870 124.533 122.820 -0.262 0.000 2.304 168 A HA 0.886 5.206 4.320 -0.000 0.000 0.323 168 A C -0.681 176.768 177.584 -0.225 0.000 1.195 168 A CA -0.680 51.248 52.037 -0.182 0.000 0.826 168 A CB 1.471 20.403 19.000 -0.113 0.000 1.184 168 A HN 1.426 nan 8.150 nan 0.000 0.496 169 V N 2.248 122.041 119.914 -0.202 0.000 2.487 169 V HA 0.608 4.728 4.120 -0.000 0.000 0.298 169 V C -0.158 175.786 176.094 -0.249 0.000 1.028 169 V CA -0.317 61.805 62.300 -0.297 0.000 0.860 169 V CB 1.757 33.383 31.823 -0.329 0.000 0.991 169 V HN 0.929 nan 8.190 nan 0.000 0.427 170 T N 5.151 119.524 114.554 -0.301 0.000 2.841 170 T HA 0.644 4.994 4.350 -0.000 0.000 0.285 170 T C -0.668 173.856 174.700 -0.292 0.000 0.991 170 T CA -0.223 61.772 62.100 -0.175 0.000 0.966 170 T CB 0.900 69.714 68.868 -0.090 0.000 0.962 170 T HN 0.262 nan 8.240 nan 0.000 0.438 171 F N 2.398 122.336 119.950 -0.020 0.000 2.385 171 F HA 0.619 5.146 4.527 -0.000 0.000 0.336 171 F C 1.195 176.932 175.800 -0.104 0.000 1.100 171 F CA -0.788 57.197 58.000 -0.024 0.000 1.116 171 F CB 1.073 40.078 39.000 0.009 0.000 1.166 171 F HN 0.185 nan 8.300 nan 0.000 0.511 172 R N 1.856 122.434 120.500 0.130 0.000 2.744 172 R HA 0.537 4.877 4.340 -0.000 0.000 0.279 172 R C -2.041 174.342 176.300 0.138 0.000 0.977 172 R CA -1.168 54.950 56.100 0.031 0.000 0.906 172 R CB 2.594 32.877 30.300 -0.029 0.000 1.197 172 R HN 0.654 nan 8.270 nan 0.000 0.463 173 Y N -0.470 119.778 120.300 -0.086 0.000 2.482 173 Y HA 0.355 4.905 4.550 -0.000 0.000 0.334 173 Y C 0.388 176.219 175.900 -0.115 0.000 1.091 173 Y CA -0.019 58.022 58.100 -0.098 0.000 1.027 173 Y CB 2.143 40.562 38.460 -0.069 0.000 1.306 173 Y HN 0.872 nan 8.280 nan 0.000 0.446 174 G N 3.064 111.403 108.800 -0.769 0.000 2.341 174 G HA2 0.062 4.022 3.960 -0.000 0.000 0.292 174 G HA3 0.062 4.022 3.960 -0.000 0.000 0.292 174 G C 0.915 175.644 174.900 -0.284 0.000 1.021 174 G CA 0.976 45.726 45.100 -0.584 0.000 0.905 174 G HN 2.190 nan 8.290 nan 0.000 0.508 175 G N -2.390 106.277 108.800 -0.222 0.000 2.272 175 G HA2 0.380 4.340 3.960 -0.000 0.000 0.280 175 G HA3 0.380 4.340 3.960 -0.000 0.000 0.280 175 G C 0.415 175.246 174.900 -0.116 0.000 1.067 175 G CA 1.032 46.047 45.100 -0.141 0.000 0.902 175 G HN 2.585 nan 8.290 nan 0.000 0.500 176 A N -0.517 122.228 122.820 -0.125 0.000 2.594 176 A HA 0.882 5.202 4.320 -0.000 0.000 0.296 176 A C -2.877 174.570 177.584 -0.227 0.000 1.061 176 A CA -0.750 51.202 52.037 -0.141 0.000 0.689 176 A CB 2.027 20.969 19.000 -0.096 0.000 1.280 176 A HN 0.355 nan 8.150 nan 0.000 0.406 177 P HA 0.466 nan 4.420 nan 0.000 0.275 177 P C -0.298 176.415 177.300 -0.977 0.000 1.227 177 P CA 0.087 62.703 63.100 -0.807 0.000 0.781 177 P CB 1.243 32.129 31.700 -1.356 0.000 0.906 178 V N -1.813 117.692 119.914 -0.681 0.000 3.159 178 V HA 0.893 5.013 4.120 -0.000 0.000 0.308 178 V C 0.193 176.338 176.094 0.085 0.000 1.190 178 V CA -0.169 61.952 62.300 -0.298 0.000 1.037 178 V CB 1.010 32.806 31.823 -0.044 0.000 1.060 178 V HN 0.998 nan 8.190 nan 0.000 0.437 179 G N 1.675 110.650 108.800 0.291 0.000 2.697 179 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.240 179 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.240 179 G C -2.566 172.645 174.900 0.518 0.000 1.346 179 G CA 0.063 45.331 45.100 0.280 0.000 0.887 179 G HN 1.056 nan 8.290 nan 0.000 0.569 183 R N 1.742 122.224 120.500 -0.030 0.000 2.435 183 R HA 0.799 5.139 4.340 -0.000 0.000 0.308 183 R C -1.838 174.438 176.300 -0.040 0.000 0.975 183 R CA -0.385 55.678 56.100 -0.061 0.000 0.867 183 R CB 1.036 31.309 30.300 -0.045 0.000 1.171 183 R HN 0.595 nan 8.270 nan 0.000 0.470 184 L N 2.982 124.154 121.223 -0.086 0.000 2.334 184 L HA 0.751 5.091 4.340 -0.000 0.000 0.273 184 L C 0.465 177.388 176.870 0.089 0.000 1.013 184 L CA -1.095 53.766 54.840 0.035 0.000 0.816 184 L CB 2.220 44.321 42.059 0.070 0.000 1.278 184 L HN 0.739 nan 8.230 nan 0.000 0.431 185 G N 0.961 109.940 108.800 0.298 0.000 2.498 185 G HA2 0.527 4.487 3.960 -0.000 0.000 0.312 185 G HA3 0.527 4.487 3.960 -0.000 0.000 0.312 185 G C -1.243 173.947 174.900 0.483 0.000 1.230 185 G CA -0.689 44.627 45.100 0.361 0.000 0.968 185 G HN 0.451 nan 8.290 nan 0.000 0.481 186 K N 1.476 122.111 120.400 0.392 0.000 2.276 186 K HA 0.312 4.632 4.320 -0.000 0.000 0.283 186 K C -1.993 174.663 176.600 0.094 0.000 1.044 186 K CA -0.951 55.435 56.287 0.164 0.000 0.944 186 K CB 1.439 33.975 32.500 0.060 0.000 1.012 186 K HN 0.255 nan 8.250 nan 0.000 0.472 187 P HA 0.107 nan 4.420 nan 0.000 0.333 187 P C 0.282 177.576 177.300 -0.010 0.000 1.315 187 P CA -0.370 62.737 63.100 0.012 0.000 0.746 187 P CB 0.383 32.068 31.700 -0.026 0.000 1.575 188 A N -1.315 121.493 122.820 -0.020 0.000 1.898 188 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 188 A C 1.037 178.595 177.584 -0.043 0.000 1.181 188 A CA 1.591 53.614 52.037 -0.023 0.000 0.620 188 A CB -0.741 18.246 19.000 -0.021 0.000 0.819 188 A HN 0.608 nan 8.150 nan 0.000 0.442 192 K N 0.000 120.304 120.400 -0.160 0.000 2.780 192 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 192 K CA 0.000 56.215 56.287 -0.120 0.000 0.838 192 K CB 0.000 32.428 32.500 -0.120 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543