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 1za7_1_C DATA FIRST_RESID 26 DATA SEQUENCE RVVQPVIVEP IASGQGRAIK AWTGYSVSKW TASCAAAEAK VTSAITISLP DATA SEQUENCE NELSSERNKQ LKVGRVLLWL GLLPSVSGTV KSCVTETQTT AAASFQVALA DATA SEQUENCE VADNSKDVVA AMYPEAFKGI TLEQLAADLT IYLYSSAALT EGDVIVHLEV DATA SEQUENCE EHVRPTFDDS FTPVY 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 26 R HA 0.000 nan 4.340 nan 0.000 0.208 26 R C 0.000 176.298 176.300 -0.003 0.000 0.893 26 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 26 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 27 V N 2.481 122.393 119.914 -0.003 0.000 2.509 27 V HA 0.256 4.376 4.120 0.000 0.000 0.284 27 V C 0.471 176.563 176.094 -0.003 0.000 1.047 27 V CA -0.732 61.566 62.300 -0.003 0.000 0.952 27 V CB 1.451 33.272 31.823 -0.003 0.000 0.988 27 V HN 0.547 nan 8.190 nan 0.000 0.469 28 V N 2.231 122.143 119.914 -0.003 0.000 2.617 28 V HA 0.192 4.312 4.120 0.000 0.000 0.304 28 V C 0.143 176.235 176.094 -0.004 0.000 1.040 28 V CA -0.141 62.157 62.300 -0.003 0.000 1.149 28 V CB 0.439 32.260 31.823 -0.003 0.000 0.914 28 V HN 0.850 nan 8.190 nan 0.000 0.487 29 Q N 5.952 125.750 119.800 -0.004 0.000 2.360 29 Q HA 0.455 4.795 4.340 0.000 0.000 0.254 29 Q C -2.286 173.711 176.000 -0.004 0.000 0.975 29 Q CA -1.759 54.042 55.803 -0.004 0.000 0.912 29 Q CB 1.705 30.440 28.738 -0.004 0.000 1.212 29 Q HN 0.869 nan 8.270 nan 0.000 0.452 30 P HA 0.173 nan 4.420 nan 0.000 0.282 30 P C -0.501 176.796 177.300 -0.005 0.000 1.262 30 P CA -0.236 62.862 63.100 -0.004 0.000 0.773 30 P CB 0.915 32.612 31.700 -0.004 0.000 0.879 31 V N 1.764 121.675 119.914 -0.005 0.000 3.126 31 V HA 0.714 4.834 4.120 0.000 0.000 0.314 31 V C -0.562 175.529 176.094 -0.006 0.000 1.138 31 V CA -1.175 61.121 62.300 -0.006 0.000 1.034 31 V CB 2.459 34.278 31.823 -0.007 0.000 1.075 31 V HN 0.587 nan 8.190 nan 0.000 0.442 32 I N 1.708 122.273 120.570 -0.007 0.000 2.512 32 I HA 0.576 4.746 4.170 0.000 0.000 0.287 32 I C -1.250 174.862 176.117 -0.008 0.000 1.069 32 I CA -0.808 60.487 61.300 -0.007 0.000 1.056 32 I CB 2.084 40.080 38.000 -0.007 0.000 1.229 32 I HN 0.598 nan 8.210 nan 0.000 0.429 33 V N 7.293 127.202 119.914 -0.009 0.000 2.372 33 V HA 0.227 4.347 4.120 0.000 0.000 0.261 33 V C 0.324 176.411 176.094 -0.011 0.000 1.055 33 V CA -0.497 61.797 62.300 -0.010 0.000 0.930 33 V CB 0.573 32.390 31.823 -0.011 0.000 1.031 33 V HN 0.616 nan 8.190 nan 0.000 0.479 34 E N 6.017 126.210 120.200 -0.012 0.000 2.324 34 E HA 0.267 4.617 4.350 0.000 0.000 0.271 34 E C -2.121 174.471 176.600 -0.014 0.000 1.028 34 E CA -1.530 54.863 56.400 -0.012 0.000 0.890 34 E CB 0.797 30.489 29.700 -0.012 0.000 1.004 34 E HN 0.505 nan 8.360 nan 0.000 0.431 35 P HA 0.275 nan 4.420 nan 0.000 0.278 35 P C -0.294 176.995 177.300 -0.018 0.000 1.238 35 P CA -0.294 62.797 63.100 -0.016 0.000 0.794 35 P CB 0.489 32.181 31.700 -0.014 0.000 0.955 36 I N -1.471 119.086 120.570 -0.022 0.000 2.689 36 I HA 0.849 5.019 4.170 0.000 0.000 0.299 36 I C -0.493 175.608 176.117 -0.028 0.000 1.059 36 I CA -1.454 59.831 61.300 -0.026 0.000 1.055 36 I CB 2.343 40.325 38.000 -0.030 0.000 1.243 36 I HN 0.245 nan 8.210 nan 0.000 0.425 37 A N 3.440 126.243 122.820 -0.029 0.000 2.271 37 A HA 0.544 4.864 4.320 0.000 0.000 0.288 37 A C 0.326 177.885 177.584 -0.041 0.000 1.094 37 A CA -0.418 51.601 52.037 -0.031 0.000 0.828 37 A CB 0.862 19.846 19.000 -0.027 0.000 1.091 37 A HN 0.861 nan 8.150 nan 0.000 0.493 38 S N -0.581 115.093 115.700 -0.043 0.000 2.552 38 S HA 0.395 4.865 4.470 0.000 0.000 0.289 38 S C 1.403 175.962 174.600 -0.068 0.000 1.304 38 S CA 1.219 59.383 58.200 -0.059 0.000 1.063 38 S CB -0.174 62.995 63.200 -0.053 0.000 0.848 38 S HN 2.461 nan 8.310 nan 0.000 0.499 39 G N 3.723 112.467 108.800 -0.092 0.000 2.195 39 G HA2 -0.231 3.729 3.960 0.000 0.000 0.246 39 G HA3 -0.231 3.729 3.960 0.000 0.000 0.246 39 G C 0.592 175.444 174.900 -0.080 0.000 0.984 39 G CA 0.577 45.618 45.100 -0.097 0.000 0.633 39 G HN 0.698 nan 8.290 nan 0.000 0.525 40 Q N 0.415 120.174 119.800 -0.068 0.000 2.360 40 Q HA 0.305 4.645 4.340 0.000 0.000 0.202 40 Q C 1.741 177.705 176.000 -0.059 0.000 0.915 40 Q CA 0.210 55.980 55.803 -0.055 0.000 0.943 40 Q CB 0.461 29.173 28.738 -0.043 0.000 1.064 40 Q HN 0.591 nan 8.270 nan 0.000 0.511 41 G N 1.387 110.142 108.800 -0.074 0.000 2.559 41 G HA2 -0.019 3.941 3.960 0.000 0.000 0.235 41 G HA3 -0.019 3.941 3.960 0.000 0.000 0.235 41 G C -0.370 174.488 174.900 -0.069 0.000 1.266 41 G CA -0.368 44.688 45.100 -0.074 0.000 0.847 41 G HN 0.215 nan 8.290 nan 0.000 0.583 42 R N 0.963 121.429 120.500 -0.058 0.000 2.442 42 R HA 0.431 4.771 4.340 0.000 0.000 0.291 42 R C 0.459 176.723 176.300 -0.061 0.000 1.069 42 R CA -0.087 55.983 56.100 -0.051 0.000 1.022 42 R CB 0.273 30.549 30.300 -0.039 0.000 0.976 42 R HN 0.551 nan 8.270 nan 0.000 0.443 43 A N 5.572 128.358 122.820 -0.057 0.000 2.331 43 A HA 0.318 4.638 4.320 0.000 0.000 0.283 43 A C -0.022 177.530 177.584 -0.054 0.000 1.142 43 A CA -0.631 51.368 52.037 -0.063 0.000 0.812 43 A CB 0.367 19.334 19.000 -0.056 0.000 1.074 43 A HN 0.804 nan 8.150 nan 0.000 0.497 44 I N 2.927 123.458 120.570 -0.066 0.000 2.337 44 I HA 0.099 4.269 4.170 0.000 0.000 0.291 44 I C 0.508 176.581 176.117 -0.074 0.000 1.046 44 I CA 0.022 61.281 61.300 -0.068 0.000 1.324 44 I CB 0.787 38.733 38.000 -0.090 0.000 1.409 44 I HN 0.607 nan 8.210 nan 0.000 0.494 45 K N 5.177 125.548 120.400 -0.049 0.000 2.270 45 K HA 0.468 4.788 4.320 0.000 0.000 0.276 45 K C 0.133 176.686 176.600 -0.079 0.000 1.023 45 K CA -0.506 55.758 56.287 -0.039 0.000 0.955 45 K CB 1.077 33.579 32.500 0.003 0.000 0.975 45 K HN 0.690 nan 8.250 nan 0.000 0.471 46 A N 3.024 125.799 122.820 -0.075 0.000 2.425 46 A HA 0.078 4.398 4.320 0.000 0.000 0.242 46 A C -0.351 177.242 177.584 0.015 0.000 1.077 46 A CA -0.371 51.590 52.037 -0.126 0.000 0.781 46 A CB 0.105 19.080 19.000 -0.042 0.000 1.020 46 A HN 0.561 nan 8.150 nan 0.000 0.494 47 W N 0.498 121.754 121.300 -0.073 0.000 2.089 47 W HA 0.198 4.858 4.660 0.000 0.000 0.355 47 W C 0.577 177.154 176.519 0.097 0.000 1.305 47 W CA -0.400 56.904 57.345 -0.069 0.000 1.281 47 W CB -0.347 28.930 29.460 -0.305 0.000 1.183 47 W HN 0.633 nan 8.180 nan 0.000 0.604 48 T N 1.797 116.555 114.554 0.341 0.000 2.902 48 T HA 0.334 4.684 4.350 0.000 0.000 0.301 48 T C 1.089 175.991 174.700 0.336 0.000 1.012 48 T CA 1.418 63.668 62.100 0.250 0.000 1.151 48 T CB 0.223 69.184 68.868 0.154 0.000 0.946 48 T HN 0.789 nan 8.240 nan 0.000 0.542 49 G N 1.882 110.825 108.800 0.238 0.000 2.199 49 G HA2 -0.232 3.728 3.960 0.000 0.000 0.254 49 G HA3 -0.232 3.728 3.960 0.000 0.000 0.254 49 G C -0.145 174.825 174.900 0.116 0.000 0.982 49 G CA -0.146 45.053 45.100 0.165 0.000 0.632 49 G HN 0.660 nan 8.290 nan 0.000 0.529 50 Y N 0.957 121.324 120.300 0.112 0.000 2.567 50 Y HA 0.706 5.256 4.550 0.000 0.000 0.333 50 Y C 0.710 176.589 175.900 -0.035 0.000 1.106 50 Y CA -0.394 57.741 58.100 0.059 0.000 1.157 50 Y CB 2.262 40.783 38.460 0.102 0.000 1.277 50 Y HN 0.569 nan 8.280 nan 0.000 0.490 51 S N -0.647 115.045 115.700 -0.013 0.000 2.588 51 S HA 0.766 5.236 4.470 0.000 0.000 0.275 51 S C -1.887 172.562 174.600 -0.251 0.000 1.130 51 S CA -0.923 57.217 58.200 -0.099 0.000 0.855 51 S CB 1.370 64.530 63.200 -0.067 0.000 1.116 51 S HN 0.308 nan 8.310 nan 0.000 0.472 52 V N 2.286 122.127 119.914 -0.122 0.000 2.328 52 V HA 0.496 4.616 4.120 0.000 0.000 0.278 52 V C -0.022 176.093 176.094 0.036 0.000 1.021 52 V CA -0.465 61.788 62.300 -0.080 0.000 0.838 52 V CB 1.040 32.838 31.823 -0.042 0.000 0.999 52 V HN 0.938 nan 8.190 nan 0.000 0.447 53 S N 5.283 121.074 115.700 0.152 0.000 2.475 53 S HA 0.486 4.956 4.470 0.000 0.000 0.281 53 S C -0.201 174.569 174.600 0.285 0.000 1.198 53 S CA -0.658 57.751 58.200 0.349 0.000 1.063 53 S CB 0.567 64.156 63.200 0.649 0.000 0.972 53 S HN 0.684 nan 8.310 nan 0.000 0.486 54 K N 2.891 123.455 120.400 0.274 0.000 2.358 54 K HA 0.546 4.866 4.320 0.000 0.000 0.260 54 K C -0.874 175.906 176.600 0.300 0.000 0.956 54 K CA -0.654 55.734 56.287 0.168 0.000 0.834 54 K CB 1.509 34.106 32.500 0.161 0.000 1.102 54 K HN 0.717 nan 8.250 nan 0.000 0.431 55 W N 0.473 121.789 121.300 0.028 0.000 3.038 55 W HA 0.639 5.299 4.660 0.000 0.000 0.347 55 W C -0.843 175.610 176.519 -0.110 0.000 1.219 55 W CA -0.891 56.439 57.345 -0.026 0.000 1.142 55 W CB 0.436 29.877 29.460 -0.031 0.000 1.484 55 W HN 0.551 nan 8.180 nan 0.000 0.586 56 T N -1.340 113.288 114.554 0.123 0.000 2.831 56 T HA 0.888 5.238 4.350 0.000 0.000 0.287 56 T C -0.977 173.701 174.700 -0.036 0.000 1.070 56 T CA -0.574 61.431 62.100 -0.159 0.000 1.010 56 T CB 1.405 70.056 68.868 -0.363 0.000 1.264 56 T HN 1.619 nan 8.240 nan 0.000 0.532 57 A N 0.479 123.208 122.820 -0.152 0.000 2.517 57 A HA 0.736 5.056 4.320 0.000 0.000 0.297 57 A C -0.392 177.119 177.584 -0.121 0.000 1.050 57 A CA -0.708 51.277 52.037 -0.087 0.000 0.694 57 A CB 1.684 20.648 19.000 -0.060 0.000 1.277 57 A HN 0.979 nan 8.150 nan 0.000 0.400 58 S N 1.222 116.872 115.700 -0.083 0.000 2.475 58 S HA 0.461 4.931 4.470 0.000 0.000 0.281 58 S C 0.602 175.169 174.600 -0.055 0.000 1.198 58 S CA -0.145 58.011 58.200 -0.073 0.000 1.063 58 S CB -0.543 62.625 63.200 -0.054 0.000 0.972 58 S HN 1.854 nan 8.310 nan 0.000 0.486 59 C N 4.781 124.051 119.300 -0.050 0.000 2.702 59 C HA 0.710 5.170 4.460 0.000 0.000 0.411 59 C C 0.987 175.962 174.990 -0.025 0.000 1.286 59 C CA -0.631 58.367 59.018 -0.033 0.000 1.979 59 C CB -1.438 26.288 27.740 -0.022 0.000 2.728 59 C HN 0.960 nan 8.230 nan 0.000 0.652 60 A N 3.069 125.877 122.820 -0.019 0.000 2.264 60 A HA 0.750 5.070 4.320 0.000 0.000 0.304 60 A C 0.627 178.205 177.584 -0.011 0.000 1.100 60 A CA 0.021 52.049 52.037 -0.015 0.000 0.839 60 A CB 0.061 19.054 19.000 -0.013 0.000 1.121 60 A HN 2.306 nan 8.150 nan 0.000 0.496 61 A N -0.287 122.527 122.820 -0.010 0.000 2.466 61 A HA 0.562 4.882 4.320 0.000 0.000 0.238 61 A C 0.433 178.013 177.584 -0.007 0.000 1.074 61 A CA 0.601 52.632 52.037 -0.010 0.000 0.774 61 A CB -0.178 18.816 19.000 -0.009 0.000 1.015 61 A HN 2.500 nan 8.150 nan 0.000 0.498 62 A N 1.497 124.310 122.820 -0.012 0.000 2.589 62 A HA 0.607 4.927 4.320 0.000 0.000 0.296 62 A C -0.490 177.082 177.584 -0.021 0.000 1.062 62 A CA -0.697 51.334 52.037 -0.009 0.000 0.686 62 A CB 0.740 19.737 19.000 -0.005 0.000 1.282 62 A HN 0.833 nan 8.150 nan 0.000 0.404 63 E N 0.773 120.964 120.200 -0.014 0.000 2.342 63 E HA 0.493 4.843 4.350 0.000 0.000 0.257 63 E C 0.552 177.125 176.600 -0.045 0.000 1.150 63 E CA -0.222 56.165 56.400 -0.021 0.000 0.926 63 E CB 1.030 30.727 29.700 -0.006 0.000 1.074 63 E HN 0.903 nan 8.360 nan 0.000 0.449 64 A N 1.497 124.287 122.820 -0.049 0.000 2.531 64 A HA -0.042 4.278 4.320 0.000 0.000 0.236 64 A C 0.397 177.937 177.584 -0.073 0.000 1.062 64 A CA 0.391 52.380 52.037 -0.080 0.000 0.760 64 A CB -0.123 18.845 19.000 -0.053 0.000 0.995 64 A HN 0.784 nan 8.150 nan 0.000 0.501 65 K N -0.870 119.430 120.400 -0.166 0.000 3.274 65 K HA -0.166 4.154 4.320 0.000 0.000 0.305 65 K C -0.227 176.449 176.600 0.126 0.000 1.225 65 K CA 0.971 57.235 56.287 -0.039 0.000 0.904 65 K CB -2.109 30.465 32.500 0.123 0.000 1.227 65 K HN 0.450 nan 8.250 nan 0.000 0.453 66 V N 1.533 121.458 119.914 0.019 0.000 2.607 66 V HA 0.140 4.260 4.120 0.000 0.000 0.289 66 V C 0.725 176.927 176.094 0.181 0.000 1.053 66 V CA -0.112 62.252 62.300 0.105 0.000 0.996 66 V CB 1.780 33.636 31.823 0.054 0.000 0.995 66 V HN 0.082 nan 8.190 nan 0.000 0.476 67 T N 3.843 118.556 114.554 0.266 0.000 2.743 67 T HA 0.370 4.720 4.350 0.000 0.000 0.292 67 T C 0.022 174.885 174.700 0.272 0.000 0.972 67 T CA -0.311 62.002 62.100 0.355 0.000 0.967 67 T CB 0.805 69.928 68.868 0.425 0.000 0.926 67 T HN 0.716 nan 8.240 nan 0.000 0.459 68 S N 2.234 118.075 115.700 0.236 0.000 2.578 68 S HA 0.729 5.199 4.470 0.000 0.000 0.283 68 S C 0.106 174.790 174.600 0.141 0.000 1.195 68 S CA -0.988 57.304 58.200 0.154 0.000 1.050 68 S CB 1.451 64.700 63.200 0.081 0.000 1.012 68 S HN 0.873 nan 8.310 nan 0.000 0.511 69 A N 2.492 125.343 122.820 0.053 0.000 2.292 69 A HA 0.719 5.039 4.320 0.000 0.000 0.319 69 A C -0.460 177.015 177.584 -0.182 0.000 1.206 69 A CA -0.656 51.279 52.037 -0.170 0.000 0.835 69 A CB -0.017 18.926 19.000 -0.094 0.000 1.164 69 A HN 0.822 nan 8.150 nan 0.000 0.505 70 I N 2.361 122.764 120.570 -0.278 0.000 2.389 70 I HA 0.217 4.387 4.170 0.000 0.000 0.288 70 I C 0.179 176.178 176.117 -0.196 0.000 0.999 70 I CA -0.335 60.858 61.300 -0.179 0.000 1.129 70 I CB 2.073 39.989 38.000 -0.139 0.000 1.288 70 I HN 0.577 nan 8.210 nan 0.000 0.444 71 T N 6.773 121.249 114.554 -0.130 0.000 2.930 71 T HA 0.332 4.682 4.350 0.000 0.000 0.306 71 T C 0.231 174.891 174.700 -0.067 0.000 1.045 71 T CA 0.081 62.117 62.100 -0.107 0.000 1.134 71 T CB 0.493 69.316 68.868 -0.074 0.000 0.961 71 T HN 0.281 nan 8.240 nan 0.000 0.545 72 I N 2.915 123.451 120.570 -0.057 0.000 2.304 72 I HA 0.219 4.389 4.170 0.000 0.000 0.291 72 I C 0.288 176.430 176.117 0.042 0.000 1.018 72 I CA -0.182 61.135 61.300 0.028 0.000 1.260 72 I CB 0.880 38.877 38.000 -0.005 0.000 1.390 72 I HN 0.511 nan 8.210 nan 0.000 0.475 73 S N 6.745 122.485 115.700 0.068 0.000 2.473 73 S HA 0.488 4.958 4.470 0.000 0.000 0.307 73 S C -0.401 174.062 174.600 -0.229 0.000 1.094 73 S CA -0.636 57.526 58.200 -0.064 0.000 1.070 73 S CB 1.629 64.774 63.200 -0.092 0.000 1.019 73 S HN 0.253 nan 8.310 nan 0.000 0.480 74 L N 5.520 126.573 121.223 -0.283 0.000 2.455 74 L HA 0.301 4.641 4.340 0.000 0.000 0.272 74 L C -1.701 174.805 176.870 -0.607 0.000 1.174 74 L CA -1.362 53.169 54.840 -0.515 0.000 0.869 74 L CB -0.456 41.419 42.059 -0.307 0.000 1.130 74 L HN 0.406 nan 8.230 nan 0.000 0.474 75 P HA 0.068 nan 4.420 nan 0.000 0.269 75 P C 0.212 177.302 177.300 -0.351 0.000 1.215 75 P CA -0.241 62.500 63.100 -0.598 0.000 0.780 75 P CB 0.727 32.051 31.700 -0.626 0.000 0.898 76 N N 1.591 120.150 118.700 -0.235 0.000 2.049 76 N HA -0.250 4.490 4.740 0.000 0.000 0.198 76 N C 1.616 177.042 175.510 -0.140 0.000 1.030 76 N CA 1.963 54.916 53.050 -0.162 0.000 0.870 76 N CB -0.373 38.046 38.487 -0.114 0.000 1.045 76 N HN 0.563 nan 8.380 nan 0.000 0.434 77 E N 0.318 120.445 120.200 -0.121 0.000 2.267 77 E HA -0.180 4.170 4.350 0.000 0.000 0.197 77 E C 1.249 177.784 176.600 -0.108 0.000 0.998 77 E CA 0.952 57.301 56.400 -0.084 0.000 0.830 77 E CB -0.402 29.271 29.700 -0.044 0.000 0.751 77 E HN 0.501 nan 8.360 nan 0.000 0.491 78 L N 0.963 122.085 121.223 -0.169 0.000 2.667 78 L HA 0.173 4.513 4.340 0.000 0.000 0.232 78 L C 1.518 178.275 176.870 -0.188 0.000 1.138 78 L CA -0.047 54.677 54.840 -0.193 0.000 0.921 78 L CB 0.250 42.154 42.059 -0.257 0.000 1.180 78 L HN -0.036 nan 8.230 nan 0.000 0.487 79 S N -0.671 114.926 115.700 -0.171 0.000 2.528 79 S HA 0.003 4.473 4.470 0.000 0.000 0.219 79 S C 1.134 175.653 174.600 -0.136 0.000 0.985 79 S CA 0.007 58.115 58.200 -0.153 0.000 0.914 79 S CB 0.048 63.160 63.200 -0.146 0.000 0.776 79 S HN 0.561 nan 8.310 nan 0.000 0.526 80 S N 1.732 117.346 115.700 -0.142 0.000 2.560 80 S HA 0.060 4.530 4.470 0.000 0.000 0.276 80 S C 1.052 175.553 174.600 -0.165 0.000 1.350 80 S CA -0.254 57.849 58.200 -0.162 0.000 1.024 80 S CB 0.593 63.667 63.200 -0.210 0.000 0.864 80 S HN 0.180 nan 8.310 nan 0.000 0.536 81 E N 1.537 121.636 120.200 -0.168 0.000 2.070 81 E HA -0.179 4.171 4.350 0.000 0.000 0.197 81 E C 2.187 178.696 176.600 -0.151 0.000 1.004 81 E CA 1.676 57.990 56.400 -0.143 0.000 0.805 81 E CB -0.163 29.456 29.700 -0.136 0.000 0.744 81 E HN 0.666 nan 8.360 nan 0.000 0.451 82 R N -0.086 120.289 120.500 -0.209 0.000 2.062 82 R HA -0.024 4.316 4.340 0.000 0.000 0.231 82 R C 2.277 178.492 176.300 -0.142 0.000 1.136 82 R CA 1.602 57.589 56.100 -0.188 0.000 0.948 82 R CB -0.712 29.413 30.300 -0.292 0.000 0.845 82 R HN 0.367 nan 8.270 nan 0.000 0.430 83 N N 0.925 119.529 118.700 -0.160 0.000 2.104 83 N HA -0.193 4.547 4.740 0.000 0.000 0.190 83 N C 1.442 176.872 175.510 -0.134 0.000 1.024 83 N CA 1.319 54.288 53.050 -0.134 0.000 0.853 83 N CB -0.110 38.293 38.487 -0.140 0.000 1.008 83 N HN 0.312 nan 8.380 nan 0.000 0.424 84 K N 0.529 120.852 120.400 -0.127 0.000 2.574 84 K HA -0.048 4.272 4.320 0.000 0.000 0.193 84 K C 0.731 177.286 176.600 -0.075 0.000 1.035 84 K CA 0.827 57.050 56.287 -0.108 0.000 0.982 84 K CB 0.277 32.717 32.500 -0.102 0.000 0.795 84 K HN 0.177 nan 8.250 nan 0.000 0.491 85 Q N 0.784 120.543 119.800 -0.070 0.000 2.282 85 Q HA 0.228 4.568 4.340 0.000 0.000 0.206 85 Q C 0.291 176.278 176.000 -0.022 0.000 0.878 85 Q CA 0.070 55.849 55.803 -0.040 0.000 0.944 85 Q CB 0.285 28.999 28.738 -0.041 0.000 1.100 85 Q HN 0.351 nan 8.270 nan 0.000 0.509 86 L N 2.157 123.357 121.223 -0.039 0.000 2.490 86 L HA 0.020 4.360 4.340 0.000 0.000 0.274 86 L C 0.725 177.623 176.870 0.047 0.000 1.201 86 L CA 0.173 55.005 54.840 -0.014 0.000 0.869 86 L CB 0.241 42.266 42.059 -0.058 0.000 1.123 86 L HN -0.273 nan 8.230 nan 0.000 0.484 87 K N 2.509 122.957 120.400 0.079 0.000 2.326 87 K HA 0.266 4.586 4.320 0.000 0.000 0.275 87 K C -0.341 176.432 176.600 0.288 0.000 1.018 87 K CA -0.313 56.072 56.287 0.163 0.000 0.962 87 K CB 1.314 33.923 32.500 0.181 0.000 0.953 87 K HN 0.248 nan 8.250 nan 0.000 0.475 88 V N 1.744 121.841 119.914 0.305 0.000 2.743 88 V HA 0.355 4.475 4.120 0.000 0.000 0.301 88 V C 1.167 177.511 176.094 0.416 0.000 1.057 88 V CA -0.033 62.478 62.300 0.351 0.000 1.006 88 V CB 1.563 33.540 31.823 0.257 0.000 1.024 88 V HN 1.001 nan 8.190 nan 0.000 0.473 89 G N 3.527 112.515 108.800 0.313 0.000 3.157 89 G HA2 0.353 4.313 3.960 0.000 0.000 0.206 89 G HA3 0.353 4.313 3.960 0.000 0.000 0.206 89 G C -0.125 174.744 174.900 -0.051 0.000 1.903 89 G CA -0.571 44.582 45.100 0.088 0.000 0.771 89 G HN 0.555 nan 8.290 nan 0.000 0.750 90 R N -1.221 119.078 120.500 -0.334 0.000 2.573 90 R HA 0.673 5.013 4.340 0.000 0.000 0.272 90 R C -0.961 175.331 176.300 -0.013 0.000 1.009 90 R CA -0.380 55.631 56.100 -0.149 0.000 1.059 90 R CB 1.967 32.103 30.300 -0.272 0.000 1.112 90 R HN 0.200 nan 8.270 nan 0.000 0.517 91 V N 2.127 122.119 119.914 0.129 0.000 2.656 91 V HA 0.466 4.586 4.120 0.000 0.000 0.307 91 V C -1.276 174.959 176.094 0.236 0.000 1.051 91 V CA -0.872 61.539 62.300 0.185 0.000 0.893 91 V CB 1.915 33.918 31.823 0.301 0.000 0.999 91 V HN 0.463 nan 8.190 nan 0.000 0.426 92 L N 5.139 126.453 121.223 0.152 0.000 2.365 92 L HA 0.847 5.187 4.340 0.000 0.000 0.273 92 L C -1.235 175.760 176.870 0.207 0.000 1.000 92 L CA -0.424 54.521 54.840 0.176 0.000 0.819 92 L CB 1.733 43.865 42.059 0.121 0.000 1.284 92 L HN 0.660 nan 8.230 nan 0.000 0.418 93 L N 5.847 127.230 121.223 0.266 0.000 2.410 93 L HA 0.815 5.155 4.340 0.000 0.000 0.270 93 L C -1.703 175.358 176.870 0.318 0.000 0.983 93 L CA -0.090 54.884 54.840 0.222 0.000 0.822 93 L CB 1.598 43.803 42.059 0.244 0.000 1.285 93 L HN 0.743 nan 8.230 nan 0.000 0.409 94 W N 4.063 125.410 121.300 0.078 0.000 3.075 94 W HA 0.620 5.280 4.660 0.000 0.000 0.334 94 W C -2.452 174.144 176.519 0.129 0.000 1.243 94 W CA -1.135 56.254 57.345 0.072 0.000 1.170 94 W CB 0.967 30.433 29.460 0.010 0.000 1.452 94 W HN 0.350 nan 8.180 nan 0.000 0.572 95 L N 2.149 123.572 121.223 0.333 0.000 2.325 95 L HA 0.742 5.082 4.340 0.000 0.000 0.278 95 L C 0.510 177.550 176.870 0.284 0.000 1.023 95 L CA -0.688 54.267 54.840 0.191 0.000 0.811 95 L CB 1.315 43.470 42.059 0.161 0.000 1.249 95 L HN 0.679 nan 8.230 nan 0.000 0.431 96 G N 4.015 112.924 108.800 0.182 0.000 2.588 96 G HA2 0.634 4.594 3.960 0.000 0.000 0.312 96 G HA3 0.634 4.594 3.960 0.000 0.000 0.312 96 G C -0.806 174.171 174.900 0.129 0.000 1.257 96 G CA -0.335 44.898 45.100 0.222 0.000 0.994 96 G HN 0.402 nan 8.290 nan 0.000 0.498 97 L N 1.934 123.229 121.223 0.121 0.000 2.334 97 L HA 0.490 4.830 4.340 0.000 0.000 0.272 97 L C -0.077 176.832 176.870 0.064 0.000 1.020 97 L CA -1.305 53.581 54.840 0.076 0.000 0.812 97 L CB 1.564 43.664 42.059 0.068 0.000 1.264 97 L HN 0.161 nan 8.230 nan 0.000 0.439 98 L N 3.498 124.747 121.223 0.043 0.000 2.483 98 L HA 0.103 4.443 4.340 0.000 0.000 0.276 98 L C -0.988 175.903 176.870 0.035 0.000 1.213 98 L CA -1.202 53.659 54.840 0.035 0.000 0.843 98 L CB -0.074 41.998 42.059 0.022 0.000 1.107 98 L HN 0.434 nan 8.230 nan 0.000 0.487 99 P HA -0.142 nan 4.420 nan 0.000 0.221 99 P C 0.989 178.302 177.300 0.021 0.000 1.145 99 P CA 1.240 64.358 63.100 0.029 0.000 0.795 99 P CB 0.238 31.953 31.700 0.026 0.000 0.775 100 S N -1.477 114.234 115.700 0.017 0.000 2.528 100 S HA 0.058 4.528 4.470 0.000 0.000 0.219 100 S C 0.971 175.577 174.600 0.010 0.000 0.985 100 S CA -0.290 57.918 58.200 0.012 0.000 0.914 100 S CB -1.086 62.119 63.200 0.009 0.000 0.776 100 S HN -0.110 nan 8.310 nan 0.000 0.526 101 V N 3.783 123.704 119.914 0.012 0.000 2.617 101 V HA 0.138 4.258 4.120 0.000 0.000 0.304 101 V C 1.375 177.474 176.094 0.008 0.000 1.040 101 V CA 0.810 63.115 62.300 0.008 0.000 1.149 101 V CB 0.813 32.644 31.823 0.013 0.000 0.914 101 V HN 0.716 nan 8.190 nan 0.000 0.487 102 S N 2.424 118.124 115.700 0.001 0.000 2.589 102 S HA 0.244 4.714 4.470 0.000 0.000 0.235 102 S C 1.063 175.663 174.600 -0.001 0.000 1.051 102 S CA 0.232 58.433 58.200 0.002 0.000 0.978 102 S CB 0.278 63.478 63.200 0.000 0.000 0.929 102 S HN 0.865 nan 8.310 nan 0.000 0.523 103 G N 1.478 110.270 108.800 -0.013 0.000 2.447 103 G HA2 0.406 4.366 3.960 0.000 0.000 0.269 103 G HA3 0.406 4.366 3.960 0.000 0.000 0.269 103 G C -0.611 174.288 174.900 -0.003 0.000 1.455 103 G CA -0.003 45.085 45.100 -0.020 0.000 1.061 103 G HN 0.321 nan 8.290 nan 0.000 0.545 104 T N 0.003 114.557 114.554 0.001 0.000 2.749 104 T HA 0.484 4.834 4.350 0.000 0.000 0.287 104 T C -0.411 174.315 174.700 0.042 0.000 0.970 104 T CA -0.202 61.925 62.100 0.046 0.000 0.980 104 T CB 1.466 70.391 68.868 0.096 0.000 0.924 104 T HN 0.281 nan 8.240 nan 0.000 0.456 105 V N 4.850 124.804 119.914 0.066 0.000 2.448 105 V HA 0.534 4.654 4.120 0.000 0.000 0.295 105 V C -0.142 176.042 176.094 0.150 0.000 1.025 105 V CA -0.864 61.486 62.300 0.083 0.000 0.859 105 V CB 1.665 33.524 31.823 0.060 0.000 0.988 105 V HN 0.753 nan 8.190 nan 0.000 0.431 106 K N 2.289 122.822 120.400 0.223 0.000 2.385 106 K HA 0.856 5.176 4.320 0.000 0.000 0.248 106 K C -0.846 176.025 176.600 0.452 0.000 0.955 106 K CA -0.642 55.797 56.287 0.253 0.000 0.816 106 K CB 2.404 34.930 32.500 0.044 0.000 1.250 106 K HN 0.640 nan 8.250 nan 0.000 0.434 107 S N 0.341 116.355 115.700 0.525 0.000 2.547 107 S HA 0.729 5.199 4.470 0.000 0.000 0.270 107 S C -1.589 173.209 174.600 0.330 0.000 1.150 107 S CA -0.582 57.896 58.200 0.463 0.000 0.850 107 S CB 0.881 64.239 63.200 0.263 0.000 1.118 107 S HN 0.870 nan 8.310 nan 0.000 0.461 108 C N 0.936 120.310 119.300 0.123 0.000 3.321 108 C HA 0.899 5.359 4.460 0.000 0.000 0.329 108 C C -1.529 173.501 174.990 0.068 0.000 1.394 108 C CA -0.663 58.426 59.018 0.118 0.000 1.291 108 C CB 0.466 28.175 27.740 -0.052 0.000 1.606 108 C HN 0.686 nan 8.230 nan 0.000 0.463 109 V N 2.233 122.179 119.914 0.054 0.000 2.444 109 V HA 0.863 4.983 4.120 0.000 0.000 0.294 109 V C 0.419 176.476 176.094 -0.061 0.000 1.022 109 V CA 0.542 62.754 62.300 -0.147 0.000 0.850 109 V CB 1.407 32.970 31.823 -0.432 0.000 0.992 109 V HN 1.356 nan 8.190 nan 0.000 0.426 110 T N 0.888 115.457 114.554 0.025 0.000 2.754 110 T HA 0.595 4.945 4.350 0.000 0.000 0.296 110 T C -0.564 174.177 174.700 0.068 0.000 1.205 110 T CA -0.958 61.204 62.100 0.103 0.000 1.009 110 T CB 1.725 70.631 68.868 0.062 0.000 1.368 110 T HN 0.479 nan 8.240 nan 0.000 0.509 111 E N 1.298 121.553 120.200 0.090 0.000 2.383 111 E HA 0.342 4.692 4.350 0.000 0.000 0.264 111 E C -0.151 176.504 176.600 0.092 0.000 1.050 111 E CA -0.352 56.082 56.400 0.057 0.000 0.896 111 E CB 0.400 30.139 29.700 0.064 0.000 0.982 111 E HN 0.578 nan 8.360 nan 0.000 0.424 112 T N 3.951 118.554 114.554 0.082 0.000 2.866 112 T HA -0.044 4.306 4.350 0.000 0.000 0.293 112 T C 0.049 174.817 174.700 0.112 0.000 1.005 112 T CA -0.060 62.127 62.100 0.145 0.000 1.162 112 T CB 0.209 69.120 68.868 0.072 0.000 0.968 112 T HN 0.255 nan 8.240 nan 0.000 0.530 113 Q N 1.765 121.647 119.800 0.137 0.000 2.205 113 Q HA 0.301 4.641 4.340 0.000 0.000 0.249 113 Q C 1.584 177.605 176.000 0.035 0.000 0.948 113 Q CA -0.396 55.407 55.803 0.002 0.000 0.895 113 Q CB 1.365 29.991 28.738 -0.188 0.000 1.249 113 Q HN 0.873 nan 8.270 nan 0.000 0.458 114 T N -3.234 111.324 114.554 0.008 0.000 3.054 114 T HA 0.064 4.414 4.350 0.000 0.000 0.259 114 T C 0.522 175.232 174.700 0.018 0.000 1.092 114 T CA 0.419 62.531 62.100 0.020 0.000 1.121 114 T CB 0.188 69.062 68.868 0.011 0.000 0.912 114 T HN 0.354 nan 8.240 nan 0.000 0.489 115 T N 1.663 116.210 114.554 -0.011 0.000 2.892 115 T HA 0.710 5.060 4.350 0.000 0.000 0.311 115 T C 1.317 175.977 174.700 -0.067 0.000 1.033 115 T CA -0.224 61.869 62.100 -0.012 0.000 0.991 115 T CB 1.342 70.201 68.868 -0.014 0.000 0.981 115 T HN 0.256 nan 8.240 nan 0.000 0.457 116 A N 3.438 126.254 122.820 -0.007 0.000 1.881 116 A HA -0.119 4.201 4.320 0.000 0.000 0.219 116 A C 2.546 180.028 177.584 -0.170 0.000 1.215 116 A CA 2.378 54.375 52.037 -0.067 0.000 0.648 116 A CB -1.096 18.049 19.000 0.242 0.000 0.832 116 A HN 0.940 nan 8.150 nan 0.000 0.455 117 A N -0.577 122.261 122.820 0.030 0.000 2.032 117 A HA 0.100 4.420 4.320 0.000 0.000 0.221 117 A C 2.402 180.022 177.584 0.060 0.000 1.165 117 A CA 2.197 54.301 52.037 0.112 0.000 0.645 117 A CB -0.946 18.104 19.000 0.084 0.000 0.807 117 A HN 1.302 nan 8.150 nan 0.000 0.453 118 A N 0.355 123.140 122.820 -0.058 0.000 2.067 118 A HA -0.021 4.299 4.320 0.000 0.000 0.219 118 A C 2.385 179.887 177.584 -0.136 0.000 1.158 118 A CA 1.874 53.869 52.037 -0.070 0.000 0.661 118 A CB -0.895 18.059 19.000 -0.076 0.000 0.801 118 A HN 1.016 nan 8.150 nan 0.000 0.452 119 S N -0.324 115.172 115.700 -0.340 0.000 2.374 119 S HA -0.212 4.258 4.470 0.000 0.000 0.227 119 S C 1.581 175.994 174.600 -0.312 0.000 1.037 119 S CA 1.551 59.468 58.200 -0.471 0.000 1.024 119 S CB -0.964 61.632 63.200 -1.007 0.000 0.861 119 S HN 0.449 nan 8.310 nan 0.000 0.456 120 F N 2.285 122.170 119.950 -0.109 0.000 2.451 120 F HA 0.063 4.590 4.527 0.000 0.000 0.299 120 F C 2.762 178.536 175.800 -0.043 0.000 1.101 120 F CA 0.897 58.867 58.000 -0.049 0.000 1.436 120 F CB -0.444 38.510 39.000 -0.076 0.000 1.074 120 F HN 0.289 nan 8.300 nan 0.000 0.553 121 Q N -0.345 119.507 119.800 0.087 0.000 2.389 121 Q HA -0.016 4.324 4.340 0.000 0.000 0.204 121 Q C 1.825 177.839 176.000 0.023 0.000 0.944 121 Q CA 1.262 57.093 55.803 0.045 0.000 0.908 121 Q CB 0.240 28.989 28.738 0.018 0.000 1.002 121 Q HN 0.504 nan 8.270 nan 0.000 0.493 122 V N -4.591 115.327 119.914 0.006 0.000 3.502 122 V HA 0.457 4.577 4.120 0.000 0.000 0.288 122 V C 0.710 176.822 176.094 0.029 0.000 1.461 122 V CA -0.175 62.131 62.300 0.009 0.000 1.029 122 V CB 0.027 31.847 31.823 -0.005 0.000 0.843 122 V HN 0.059 nan 8.190 nan 0.000 0.438 123 A N 0.860 123.699 122.820 0.032 0.000 2.498 123 A HA 0.512 4.832 4.320 0.000 0.000 0.239 123 A C 0.979 178.629 177.584 0.111 0.000 1.068 123 A CA 0.142 52.233 52.037 0.090 0.000 0.766 123 A CB 0.197 19.241 19.000 0.074 0.000 1.003 123 A HN 0.513 nan 8.150 nan 0.000 0.497 124 L N 0.739 122.057 121.223 0.159 0.000 2.446 124 L HA 0.246 4.586 4.340 0.000 0.000 0.219 124 L C 1.083 177.957 176.870 0.007 0.000 1.116 124 L CA 0.951 55.836 54.840 0.076 0.000 0.844 124 L CB -0.325 41.769 42.059 0.058 0.000 0.970 124 L HN 0.813 nan 8.230 nan 0.000 0.457 125 A N -0.482 122.352 122.820 0.024 0.000 2.574 125 A HA 0.707 5.027 4.320 0.000 0.000 0.297 125 A C -1.314 176.296 177.584 0.043 0.000 1.062 125 A CA -0.375 51.585 52.037 -0.128 0.000 0.686 125 A CB 1.968 20.634 19.000 -0.556 0.000 1.285 125 A HN -0.197 nan 8.150 nan 0.000 0.403 126 V N 0.893 120.845 119.914 0.063 0.000 2.686 126 V HA 0.679 4.799 4.120 0.000 0.000 0.306 126 V C 0.318 176.502 176.094 0.150 0.000 1.065 126 V CA -0.293 62.114 62.300 0.179 0.000 0.894 126 V CB 1.762 33.735 31.823 0.251 0.000 1.004 126 V HN 1.556 nan 8.190 nan 0.000 0.424 127 A N 2.948 125.887 122.820 0.198 0.000 2.302 127 A HA 0.636 4.956 4.320 0.000 0.000 0.295 127 A C -0.434 177.258 177.584 0.179 0.000 1.235 127 A CA -0.013 52.127 52.037 0.173 0.000 0.876 127 A CB 0.199 19.320 19.000 0.202 0.000 1.133 127 A HN 0.772 nan 8.150 nan 0.000 0.533 128 D N 1.703 122.180 120.400 0.129 0.000 2.593 128 D HA 0.117 4.757 4.640 0.000 0.000 0.251 128 D C 0.931 177.284 176.300 0.088 0.000 1.140 128 D CA -0.433 53.632 54.000 0.109 0.000 0.855 128 D CB 0.966 41.813 40.800 0.079 0.000 1.267 128 D HN 0.665 nan 8.370 nan 0.000 0.532 129 N N 1.076 119.830 118.700 0.090 0.000 2.453 129 N HA -0.173 4.567 4.740 0.000 0.000 0.183 129 N C 0.666 176.207 175.510 0.052 0.000 1.041 129 N CA 0.459 53.554 53.050 0.075 0.000 0.900 129 N CB 0.093 38.624 38.487 0.073 0.000 0.961 129 N HN 0.157 nan 8.380 nan 0.000 0.443 130 S N -0.696 115.032 115.700 0.047 0.000 2.767 130 S HA 0.242 4.712 4.470 0.000 0.000 0.253 130 S C -0.310 174.305 174.600 0.026 0.000 1.082 130 S CA -0.628 57.592 58.200 0.032 0.000 1.148 130 S CB -0.099 63.119 63.200 0.029 0.000 0.808 130 S HN 0.123 nan 8.310 nan 0.000 0.466 131 K N 0.466 120.882 120.400 0.027 0.000 2.480 131 K HA 0.344 4.664 4.320 0.000 0.000 0.258 131 K C -0.266 176.341 176.600 0.011 0.000 0.990 131 K CA -0.728 55.569 56.287 0.018 0.000 0.857 131 K CB 1.171 33.684 32.500 0.021 0.000 1.384 131 K HN -0.045 nan 8.250 nan 0.000 0.446 132 D N 0.315 120.716 120.400 0.001 0.000 2.144 132 D HA -0.091 4.549 4.640 0.000 0.000 0.200 132 D C 0.436 176.728 176.300 -0.014 0.000 0.978 132 D CA 1.299 55.294 54.000 -0.008 0.000 0.833 132 D CB 0.508 41.300 40.800 -0.013 0.000 0.961 132 D HN 0.111 nan 8.370 nan 0.000 0.470 133 V N 1.405 121.312 119.914 -0.013 0.000 2.376 133 V HA 0.228 4.348 4.120 0.000 0.000 0.287 133 V C 0.123 176.219 176.094 0.004 0.000 1.015 133 V CA -0.663 61.624 62.300 -0.023 0.000 0.834 133 V CB 1.721 33.520 31.823 -0.039 0.000 1.001 133 V HN -0.035 nan 8.190 nan 0.000 0.428 134 V N 4.761 124.689 119.914 0.024 0.000 3.067 134 V HA 0.864 4.984 4.120 0.000 0.000 0.388 134 V C 0.458 176.624 176.094 0.120 0.000 1.330 134 V CA 0.434 62.779 62.300 0.076 0.000 1.501 134 V CB -0.502 31.383 31.823 0.102 0.000 1.382 134 V HN 1.177 nan 8.190 nan 0.000 0.532 135 A N 0.930 123.798 122.820 0.079 0.000 2.430 135 A HA 1.024 5.344 4.320 0.000 0.000 0.300 135 A C -0.180 177.439 177.584 0.057 0.000 1.124 135 A CA -0.337 51.768 52.037 0.114 0.000 0.766 135 A CB 1.982 21.014 19.000 0.053 0.000 1.328 135 A HN 1.639 nan 8.150 nan 0.000 0.424 136 A N 0.587 123.443 122.820 0.060 0.000 2.353 136 A HA 0.674 4.994 4.320 0.000 0.000 0.299 136 A C -0.715 176.747 177.584 -0.205 0.000 1.089 136 A CA -0.354 51.629 52.037 -0.091 0.000 0.736 136 A CB 0.897 19.893 19.000 -0.007 0.000 1.195 136 A HN 1.277 nan 8.150 nan 0.000 0.447 137 M N 2.375 121.764 119.600 -0.351 0.000 2.336 137 M HA 0.679 5.159 4.480 0.000 0.000 0.342 137 M C -2.019 173.962 176.300 -0.531 0.000 1.128 137 M CA -0.348 54.785 55.300 -0.278 0.000 1.016 137 M CB 0.874 33.383 32.600 -0.151 0.000 1.665 137 M HN 0.502 nan 8.290 nan 0.000 0.445 138 Y N 5.858 126.152 120.300 -0.010 0.000 2.863 138 Y HA 0.405 4.955 4.550 0.000 0.000 0.348 138 Y C -2.117 173.727 175.900 -0.093 0.000 1.028 138 Y CA -1.706 56.342 58.100 -0.086 0.000 1.213 138 Y CB 0.335 38.739 38.460 -0.093 0.000 1.120 138 Y HN 0.632 nan 8.280 nan 0.000 0.598 139 P HA -0.111 nan 4.420 nan 0.000 0.218 139 P C 0.883 178.213 177.300 0.050 0.000 1.149 139 P CA 1.559 64.665 63.100 0.010 0.000 0.817 139 P CB 0.654 32.355 31.700 0.001 0.000 0.785 140 E N -1.803 118.396 120.200 -0.001 0.000 2.399 140 E HA 0.209 4.559 4.350 0.000 0.000 0.206 140 E C 2.000 178.546 176.600 -0.091 0.000 0.812 140 E CA 0.610 57.010 56.400 0.000 0.000 1.138 140 E CB -0.964 28.734 29.700 -0.002 0.000 1.140 140 E HN -0.042 nan 8.360 nan 0.000 0.536 141 A N 1.106 123.773 122.820 -0.255 0.000 1.969 141 A HA -0.215 4.105 4.320 0.000 0.000 0.223 141 A C 1.580 178.841 177.584 -0.539 0.000 1.218 141 A CA 1.987 53.694 52.037 -0.550 0.000 0.667 141 A CB -0.879 17.509 19.000 -1.020 0.000 0.826 141 A HN 0.271 nan 8.150 nan 0.000 0.472 142 F N -1.259 118.738 119.950 0.078 0.000 2.724 142 F HA 0.282 4.809 4.527 0.000 0.000 0.310 142 F C 0.575 176.432 175.800 0.094 0.000 1.107 142 F CA -0.452 57.582 58.000 0.056 0.000 1.218 142 F CB 0.300 39.307 39.000 0.012 0.000 1.042 142 F HN -0.017 nan 8.300 nan 0.000 0.540 143 K N 1.382 121.905 120.400 0.204 0.000 2.447 143 K HA 0.331 4.651 4.320 0.000 0.000 0.281 143 K C 1.227 177.953 176.600 0.211 0.000 1.031 143 K CA 1.259 57.685 56.287 0.232 0.000 1.019 143 K CB 0.364 33.001 32.500 0.228 0.000 0.918 143 K HN 0.430 nan 8.250 nan 0.000 0.476 144 G N 3.857 112.800 108.800 0.239 0.000 2.279 144 G HA2 -0.266 3.694 3.960 0.000 0.000 0.223 144 G HA3 -0.266 3.694 3.960 0.000 0.000 0.223 144 G C 0.378 175.375 174.900 0.161 0.000 1.015 144 G CA 0.101 45.315 45.100 0.190 0.000 0.621 144 G HN 0.798 nan 8.290 nan 0.000 0.506 145 I N 0.210 120.878 120.570 0.163 0.000 3.060 145 I HA 0.641 4.811 4.170 0.000 0.000 0.285 145 I C 0.726 176.912 176.117 0.116 0.000 1.190 145 I CA 0.196 61.571 61.300 0.124 0.000 1.363 145 I CB 0.714 38.785 38.000 0.119 0.000 1.396 145 I HN 0.113 nan 8.210 nan 0.000 0.607 146 T N 2.512 117.111 114.554 0.075 0.000 2.899 146 T HA 0.337 4.687 4.350 0.000 0.000 0.284 146 T C 1.108 175.834 174.700 0.044 0.000 1.004 146 T CA -0.553 61.580 62.100 0.055 0.000 1.043 146 T CB 0.831 69.715 68.868 0.026 0.000 1.013 146 T HN 0.635 nan 8.240 nan 0.000 0.518 147 L N 2.099 123.338 121.223 0.027 0.000 2.079 147 L HA -0.084 4.256 4.340 0.000 0.000 0.210 147 L C 2.694 179.561 176.870 -0.006 0.000 1.081 147 L CA 1.635 56.485 54.840 0.017 0.000 0.752 147 L CB -0.341 41.692 42.059 -0.044 0.000 0.896 147 L HN 0.818 nan 8.230 nan 0.000 0.433 148 E N -0.201 119.984 120.200 -0.024 0.000 2.077 148 E HA -0.264 4.086 4.350 0.000 0.000 0.193 148 E C 2.179 178.764 176.600 -0.024 0.000 0.989 148 E CA 1.183 57.562 56.400 -0.034 0.000 0.800 148 E CB 0.074 29.751 29.700 -0.038 0.000 0.746 148 E HN 0.527 nan 8.360 nan 0.000 0.452 149 Q N 0.177 119.972 119.800 -0.010 0.000 2.119 149 Q HA -0.156 4.184 4.340 0.000 0.000 0.201 149 Q C 2.403 178.385 176.000 -0.029 0.000 0.972 149 Q CA 1.128 56.926 55.803 -0.009 0.000 0.847 149 Q CB -0.099 28.647 28.738 0.014 0.000 0.903 149 Q HN 0.300 nan 8.270 nan 0.000 0.433 150 L N 0.536 121.744 121.223 -0.026 0.000 2.012 150 L HA -0.216 4.124 4.340 0.000 0.000 0.210 150 L C 2.189 179.008 176.870 -0.085 0.000 1.073 150 L CA 2.103 56.898 54.840 -0.077 0.000 0.748 150 L CB -0.479 41.567 42.059 -0.021 0.000 0.891 150 L HN 0.138 nan 8.230 nan 0.000 0.431 151 A N -0.825 121.974 122.820 -0.035 0.000 1.969 151 A HA 0.001 4.321 4.320 0.000 0.000 0.218 151 A C 2.354 179.906 177.584 -0.055 0.000 1.169 151 A CA 1.537 53.554 52.037 -0.034 0.000 0.635 151 A CB -0.948 18.035 19.000 -0.028 0.000 0.810 151 A HN 0.598 nan 8.150 nan 0.000 0.445 152 A N -0.381 122.409 122.820 -0.050 0.000 1.935 152 A HA 0.003 4.323 4.320 0.000 0.000 0.214 152 A C 1.645 179.202 177.584 -0.046 0.000 1.178 152 A CA 1.586 53.596 52.037 -0.044 0.000 0.640 152 A CB -0.208 18.772 19.000 -0.033 0.000 0.825 152 A HN 0.399 nan 8.150 nan 0.000 0.447 153 D N -0.926 119.442 120.400 -0.054 0.000 2.277 153 D HA 0.156 4.796 4.640 0.000 0.000 0.209 153 D C 0.104 176.357 176.300 -0.079 0.000 0.970 153 D CA 0.330 54.301 54.000 -0.049 0.000 0.874 153 D CB 0.035 40.817 40.800 -0.029 0.000 0.982 153 D HN 0.176 nan 8.370 nan 0.000 0.504 154 L N 0.348 121.479 121.223 -0.153 0.000 2.375 154 L HA 0.489 4.829 4.340 0.000 0.000 0.268 154 L C 0.432 177.188 176.870 -0.190 0.000 1.058 154 L CA -0.165 54.538 54.840 -0.227 0.000 0.803 154 L CB 1.538 43.308 42.059 -0.481 0.000 1.212 154 L HN -0.245 nan 8.230 nan 0.000 0.451 155 T N 1.734 116.171 114.554 -0.196 0.000 2.900 155 T HA 0.636 4.986 4.350 0.000 0.000 0.303 155 T C -0.439 174.010 174.700 -0.418 0.000 1.142 155 T CA -0.403 61.511 62.100 -0.311 0.000 1.007 155 T CB 1.744 70.387 68.868 -0.375 0.000 1.156 155 T HN 0.244 nan 8.240 nan 0.000 0.490 156 I N 2.337 122.623 120.570 -0.474 0.000 2.385 156 I HA 0.433 4.603 4.170 0.000 0.000 0.294 156 I C -1.067 174.719 176.117 -0.553 0.000 0.988 156 I CA -0.720 60.365 61.300 -0.358 0.000 1.265 156 I CB 0.927 38.798 38.000 -0.215 0.000 1.388 156 I HN 0.580 nan 8.210 nan 0.000 0.480 157 Y N 6.133 126.382 120.300 -0.084 0.000 2.393 157 Y HA 0.579 5.129 4.550 0.000 0.000 0.341 157 Y C -0.525 175.444 175.900 0.115 0.000 0.988 157 Y CA -0.860 57.220 58.100 -0.033 0.000 1.078 157 Y CB 1.897 40.250 38.460 -0.177 0.000 1.203 157 Y HN 0.339 nan 8.280 nan 0.000 0.453 158 L N 4.869 126.286 121.223 0.324 0.000 2.381 158 L HA 0.538 4.878 4.340 0.000 0.000 0.274 158 L C -1.869 175.237 176.870 0.393 0.000 0.988 158 L CA -0.946 54.095 54.840 0.335 0.000 0.824 158 L CB 1.134 43.285 42.059 0.154 0.000 1.263 158 L HN 0.609 nan 8.230 nan 0.000 0.410 159 Y N 3.711 124.163 120.300 0.254 0.000 2.446 159 Y HA 0.765 5.315 4.550 0.000 0.000 0.345 159 Y C -0.959 174.956 175.900 0.024 0.000 0.984 159 Y CA -0.407 57.747 58.100 0.091 0.000 1.058 159 Y CB 2.060 40.454 38.460 -0.109 0.000 1.220 159 Y HN 0.669 nan 8.280 nan 0.000 0.455 160 S N 2.525 117.715 115.700 -0.851 0.000 2.575 160 S HA 0.296 4.766 4.470 0.000 0.000 0.278 160 S C 0.328 174.392 174.600 -0.893 0.000 1.139 160 S CA -0.084 57.727 58.200 -0.648 0.000 0.954 160 S CB 1.069 64.107 63.200 -0.270 0.000 1.054 160 S HN 0.946 nan 8.310 nan 0.000 0.483 161 S N 3.459 118.821 115.700 -0.563 0.000 2.423 161 S HA 0.224 4.694 4.470 0.000 0.000 0.231 161 S C 0.876 175.364 174.600 -0.187 0.000 1.014 161 S CA 0.517 58.538 58.200 -0.299 0.000 0.965 161 S CB -0.323 62.843 63.200 -0.057 0.000 0.785 161 S HN 1.046 nan 8.310 nan 0.000 0.495 162 A N 1.176 123.897 122.820 -0.165 0.000 2.294 162 A HA 0.849 5.169 4.320 0.000 0.000 0.330 162 A C 0.327 177.847 177.584 -0.107 0.000 1.133 162 A CA -0.437 51.539 52.037 -0.101 0.000 0.836 162 A CB 0.629 19.590 19.000 -0.065 0.000 1.190 162 A HN 0.790 nan 8.150 nan 0.000 0.492 163 A N 0.367 123.145 122.820 -0.070 0.000 2.483 163 A HA 0.530 4.850 4.320 0.000 0.000 0.238 163 A C -0.240 177.313 177.584 -0.052 0.000 1.070 163 A CA 0.192 52.194 52.037 -0.058 0.000 0.770 163 A CB -0.218 18.760 19.000 -0.036 0.000 1.008 163 A HN 0.785 nan 8.150 nan 0.000 0.497 164 L N 1.586 122.781 121.223 -0.046 0.000 2.341 164 L HA 0.398 4.738 4.340 0.000 0.000 0.278 164 L C 0.130 176.987 176.870 -0.023 0.000 1.005 164 L CA -0.485 54.334 54.840 -0.035 0.000 0.818 164 L CB 2.231 44.268 42.059 -0.037 0.000 1.259 164 L HN 0.739 nan 8.230 nan 0.000 0.418 165 T N 1.465 116.008 114.554 -0.018 0.000 2.909 165 T HA 0.114 4.464 4.350 0.000 0.000 0.286 165 T C 0.036 174.728 174.700 -0.013 0.000 1.002 165 T CA -0.502 61.589 62.100 -0.014 0.000 1.074 165 T CB 1.336 70.198 68.868 -0.011 0.000 0.984 165 T HN 0.402 nan 8.240 nan 0.000 0.495 166 E N 1.046 121.239 120.200 -0.012 0.000 2.558 166 E HA 0.070 4.420 4.350 0.000 0.000 0.255 166 E C 1.293 177.884 176.600 -0.014 0.000 0.968 166 E CA 1.287 57.679 56.400 -0.014 0.000 0.939 166 E CB 0.140 29.832 29.700 -0.013 0.000 0.921 166 E HN 1.006 nan 8.360 nan 0.000 0.477 167 G N 5.117 113.906 108.800 -0.018 0.000 2.176 167 G HA2 -0.288 3.672 3.960 0.000 0.000 0.253 167 G HA3 -0.288 3.672 3.960 0.000 0.000 0.253 167 G C 0.745 175.637 174.900 -0.013 0.000 0.979 167 G CA 0.432 45.520 45.100 -0.019 0.000 0.641 167 G HN 0.595 nan 8.290 nan 0.000 0.530 168 D N -0.286 120.108 120.400 -0.011 0.000 2.263 168 D HA 0.150 4.790 4.640 0.000 0.000 0.208 168 D C 1.144 177.444 176.300 0.001 0.000 0.971 168 D CA 1.476 55.473 54.000 -0.004 0.000 0.867 168 D CB 0.242 41.037 40.800 -0.007 0.000 0.929 168 D HN 0.434 nan 8.370 nan 0.000 0.492 169 V N 1.407 121.317 119.914 -0.008 0.000 2.638 169 V HA 0.259 4.379 4.120 0.000 0.000 0.306 169 V C -0.508 175.561 176.094 -0.042 0.000 1.052 169 V CA -0.860 61.436 62.300 -0.007 0.000 0.885 169 V CB 2.812 34.637 31.823 0.003 0.000 0.999 169 V HN -0.142 nan 8.190 nan 0.000 0.424 170 I N 4.749 125.282 120.570 -0.062 0.000 2.339 170 I HA 0.409 4.579 4.170 0.000 0.000 0.290 170 I C -0.004 175.956 176.117 -0.262 0.000 0.994 170 I CA -0.624 60.569 61.300 -0.177 0.000 1.191 170 I CB 1.765 39.637 38.000 -0.214 0.000 1.343 170 I HN 0.252 nan 8.210 nan 0.000 0.458 171 V N 6.695 126.431 119.914 -0.297 0.000 2.432 171 V HA 0.250 4.370 4.120 0.000 0.000 0.275 171 V C 0.172 175.941 176.094 -0.542 0.000 1.043 171 V CA -0.525 61.596 62.300 -0.299 0.000 0.925 171 V CB 0.740 32.453 31.823 -0.183 0.000 0.985 171 V HN 0.531 nan 8.190 nan 0.000 0.466 172 H N 5.101 123.812 119.070 -0.598 0.000 2.504 172 H HA 0.459 5.015 4.556 0.000 0.000 0.322 172 H C -0.813 174.178 175.328 -0.563 0.000 1.055 172 H CA -0.604 54.977 56.048 -0.778 0.000 1.231 172 H CB 2.159 30.878 29.762 -1.738 0.000 1.417 172 H HN 0.394 nan 8.280 nan 0.000 0.472 173 L N 4.086 125.049 121.223 -0.433 0.000 2.325 173 L HA 0.277 4.617 4.340 0.000 0.000 0.281 173 L C -0.358 176.214 176.870 -0.496 0.000 1.004 173 L CA -0.366 54.190 54.840 -0.473 0.000 0.823 173 L CB 1.277 42.904 42.059 -0.720 0.000 1.236 173 L HN 0.545 nan 8.230 nan 0.000 0.415 174 E N 5.174 125.234 120.200 -0.233 0.000 2.155 174 E HA 0.452 4.802 4.350 0.000 0.000 0.264 174 E C -1.283 175.239 176.600 -0.130 0.000 0.886 174 E CA -0.740 55.577 56.400 -0.137 0.000 0.752 174 E CB 2.358 32.083 29.700 0.042 0.000 1.133 174 E HN 0.325 nan 8.360 nan 0.000 0.414 175 V N 2.992 122.824 119.914 -0.136 0.000 2.357 175 V HA 0.156 4.276 4.120 0.000 0.000 0.284 175 V C 0.163 176.318 176.094 0.101 0.000 1.018 175 V CA -0.709 61.594 62.300 0.005 0.000 0.841 175 V CB 1.422 33.281 31.823 0.061 0.000 0.991 175 V HN 0.665 nan 8.190 nan 0.000 0.437 176 E N 5.216 125.433 120.200 0.029 0.000 2.283 176 E HA 0.515 4.865 4.350 0.000 0.000 0.278 176 E C -0.808 175.891 176.600 0.165 0.000 1.027 176 E CA -0.326 56.051 56.400 -0.038 0.000 0.843 176 E CB 0.819 30.393 29.700 -0.210 0.000 1.062 176 E HN 0.975 nan 8.360 nan 0.000 0.401 177 H N -0.247 119.009 119.070 0.310 0.000 2.990 177 H HA 0.347 4.903 4.556 0.000 0.000 0.336 177 H C -1.192 174.189 175.328 0.087 0.000 1.306 177 H CA -0.979 55.253 56.048 0.308 0.000 1.118 177 H CB 0.171 30.033 29.762 0.168 0.000 1.856 177 H HN 0.179 nan 8.280 nan 0.000 0.538 178 V N 1.586 121.447 119.914 -0.088 0.000 2.599 178 V HA 0.010 4.130 4.120 0.000 0.000 0.300 178 V C 1.073 177.190 176.094 0.038 0.000 1.034 178 V CA 0.063 62.109 62.300 -0.424 0.000 1.115 178 V CB 0.091 31.719 31.823 -0.325 0.000 0.934 178 V HN 0.776 nan 8.190 nan 0.000 0.485 179 R N 7.735 128.212 120.500 -0.038 0.000 2.421 179 R HA 0.163 4.503 4.340 0.000 0.000 0.305 179 R C -2.149 174.196 176.300 0.075 0.000 1.039 179 R CA -1.126 55.016 56.100 0.070 0.000 1.003 179 R CB 0.538 30.862 30.300 0.039 0.000 0.959 179 R HN 0.557 nan 8.270 nan 0.000 0.427 180 P HA 0.034 nan 4.420 nan 0.000 0.271 180 P C -0.280 177.066 177.300 0.078 0.000 1.218 180 P CA -0.097 63.053 63.100 0.084 0.000 0.780 180 P CB 1.406 33.156 31.700 0.084 0.000 0.901 181 T N -2.511 112.096 114.554 0.088 0.000 3.040 181 T HA 0.093 4.443 4.350 0.000 0.000 0.266 181 T C 1.331 176.077 174.700 0.077 0.000 1.005 181 T CA -0.116 62.022 62.100 0.063 0.000 0.906 181 T CB -0.844 68.052 68.868 0.046 0.000 1.082 181 T HN 0.190 nan 8.240 nan 0.000 0.531 182 F N 2.860 122.797 119.950 -0.020 0.000 2.250 182 F HA 0.011 4.538 4.527 0.000 0.000 0.301 182 F C 0.220 175.998 175.800 -0.036 0.000 1.077 182 F CA 0.875 58.860 58.000 -0.024 0.000 1.348 182 F CB 0.097 39.081 39.000 -0.026 0.000 1.040 182 F HN 0.066 nan 8.300 nan 0.000 0.509 183 D N 0.175 120.563 120.400 -0.020 0.000 3.058 183 D HA 0.099 4.739 4.640 0.000 0.000 0.272 183 D C -0.069 176.145 176.300 -0.143 0.000 1.350 183 D CA 0.176 54.101 54.000 -0.125 0.000 0.863 183 D CB -0.133 40.646 40.800 -0.035 0.000 1.064 183 D HN 0.216 nan 8.370 nan 0.000 0.488 184 D N -0.416 119.892 120.400 -0.153 0.000 2.440 184 D HA 0.092 4.732 4.640 0.000 0.000 0.216 184 D C -0.040 176.168 176.300 -0.153 0.000 1.150 184 D CA 0.121 54.048 54.000 -0.121 0.000 0.832 184 D CB 0.518 41.281 40.800 -0.062 0.000 0.992 184 D HN 0.169 nan 8.370 nan 0.000 0.502 185 S N -1.467 114.094 115.700 -0.233 0.000 2.595 185 S HA 0.477 4.947 4.470 0.000 0.000 0.270 185 S C -0.642 173.796 174.600 -0.270 0.000 1.145 185 S CA -0.939 57.141 58.200 -0.200 0.000 0.825 185 S CB 0.890 64.034 63.200 -0.094 0.000 1.107 185 S HN -0.135 nan 8.310 nan 0.000 0.461 186 F N 1.563 121.449 119.950 -0.105 0.000 2.390 186 F HA 0.468 4.995 4.527 0.000 0.000 0.307 186 F C 1.613 177.338 175.800 -0.125 0.000 1.227 186 F CA -0.076 57.866 58.000 -0.098 0.000 1.179 186 F CB 0.509 39.477 39.000 -0.054 0.000 1.280 186 F HN 0.576 nan 8.300 nan 0.000 0.548 187 T N 2.160 116.794 114.554 0.133 0.000 2.907 187 T HA 0.231 4.581 4.350 0.000 0.000 0.298 187 T C -2.255 172.481 174.700 0.060 0.000 1.017 187 T CA -0.979 61.143 62.100 0.038 0.000 1.118 187 T CB 0.499 69.397 68.868 0.051 0.000 0.948 187 T HN 0.181 nan 8.240 nan 0.000 0.531 188 P HA 0.056 nan 4.420 nan 0.000 0.267 188 P C 1.183 178.511 177.300 0.047 0.000 1.205 188 P CA -0.313 62.813 63.100 0.043 0.000 0.765 188 P CB 0.430 32.153 31.700 0.039 0.000 0.828 189 V N 1.269 121.215 119.914 0.053 0.000 2.720 189 V HA -0.122 3.998 4.120 0.000 0.000 0.256 189 V C 0.608 176.775 176.094 0.121 0.000 1.082 189 V CA 1.123 63.459 62.300 0.060 0.000 1.101 189 V CB -1.376 30.470 31.823 0.037 0.000 0.693 189 V HN 0.472 nan 8.190 nan 0.000 0.479 190 Y N 0.000 120.299 120.300 -0.002 0.000 2.660 190 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 190 Y CA 0.000 58.101 58.100 0.001 0.000 1.940 190 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 190 Y HN 0.000 nan 8.280 nan 0.000 0.758