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 1ycl_1_A DATA FIRST_RESID 4 DATA SEQUENCE VESFELDHNA VVAPYVRHCG VHKVGTDGVV NKFDIRFCQP NKQAMKPDTI DATA SEQUENCE HTLEHLLAFT IRSHAEKYDH FDIIDISPMG AQTGYYLVVS GEPTSAEIVD DATA SEQUENCE LLEDTMKEAV EITEIPAANE KQCGQAKLHD LEGAKRLMRF WLSQDKEELL DATA SEQUENCE KVFG 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 175.993 176.094 -0.168 0.000 1.182 4 V CA 0.000 62.126 62.300 -0.291 0.000 1.235 4 V CB 0.000 31.269 31.823 -0.923 0.000 1.184 5 E N 2.195 122.325 120.200 -0.117 0.000 2.033 5 E HA -0.215 4.137 4.350 0.003 0.000 0.199 5 E C 2.071 178.701 176.600 0.050 0.000 1.011 5 E CA 2.354 58.738 56.400 -0.027 0.000 0.815 5 E CB 0.057 29.737 29.700 -0.033 0.000 0.755 5 E HN 0.776 nan 8.360 nan 0.000 0.451 6 S N -0.645 115.082 115.700 0.046 0.000 2.419 6 S HA -0.125 4.348 4.470 0.003 0.000 0.235 6 S C 1.715 176.572 174.600 0.428 0.000 1.019 6 S CA 0.867 59.208 58.200 0.234 0.000 0.982 6 S CB -0.387 62.988 63.200 0.293 0.000 0.789 6 S HN 0.236 nan 8.310 nan 0.000 0.490 7 F N 1.630 121.678 119.950 0.164 0.000 2.365 7 F HA 0.149 4.676 4.527 0.001 0.000 0.300 7 F C 2.288 178.171 175.800 0.138 0.000 1.090 7 F CA 0.427 58.506 58.000 0.131 0.000 1.408 7 F CB -0.598 38.446 39.000 0.073 0.000 1.060 7 F HN 0.263 nan 8.300 nan 0.000 0.534 8 E N -0.007 120.378 120.200 0.308 0.000 2.474 8 E HA 0.021 4.373 4.350 0.003 0.000 0.194 8 E C 0.576 177.291 176.600 0.193 0.000 1.041 8 E CA -0.035 56.487 56.400 0.203 0.000 0.874 8 E CB -0.171 29.608 29.700 0.132 0.000 0.914 8 E HN 0.191 nan 8.360 nan 0.000 0.498 9 L N 2.193 123.560 121.223 0.240 0.000 2.349 9 L HA 0.152 4.494 4.340 0.003 0.000 0.275 9 L C -0.026 176.981 176.870 0.229 0.000 1.115 9 L CA -0.136 54.802 54.840 0.164 0.000 0.820 9 L CB 0.864 42.929 42.059 0.012 0.000 1.135 9 L HN -0.273 nan 8.230 nan 0.000 0.445 10 D N 2.639 123.159 120.400 0.199 0.000 2.402 10 D HA 0.059 4.701 4.640 0.003 0.000 0.235 10 D C 0.721 177.137 176.300 0.193 0.000 1.226 10 D CA 0.098 54.234 54.000 0.228 0.000 0.918 10 D CB 0.429 41.355 40.800 0.211 0.000 1.043 10 D HN 0.618 nan 8.370 nan 0.000 0.506 11 H N 1.962 121.107 119.070 0.124 0.000 2.521 11 H HA 0.010 4.567 4.556 0.002 0.000 0.286 11 H C 1.408 176.794 175.328 0.097 0.000 1.034 11 H CA 0.673 56.786 56.048 0.108 0.000 1.278 11 H CB 0.347 30.168 29.762 0.098 0.000 1.386 11 H HN 0.376 nan 8.280 nan 0.000 0.567 12 N N -0.046 118.777 118.700 0.205 0.000 2.354 12 N HA 0.002 4.744 4.740 0.003 0.000 0.179 12 N C 1.731 177.324 175.510 0.138 0.000 1.021 12 N CA 0.961 54.098 53.050 0.145 0.000 0.887 12 N CB 0.080 38.636 38.487 0.114 0.000 0.974 12 N HN 0.384 nan 8.380 nan 0.000 0.437 13 A N 0.968 123.894 122.820 0.178 0.000 2.081 13 A HA 0.099 4.421 4.320 0.003 0.000 0.214 13 A C 1.224 178.951 177.584 0.239 0.000 1.158 13 A CA -0.007 52.180 52.037 0.249 0.000 0.724 13 A CB -0.316 18.889 19.000 0.342 0.000 0.826 13 A HN 0.098 nan 8.150 nan 0.000 0.463 14 V N -2.293 117.619 119.914 -0.002 0.000 3.185 14 V HA 0.525 4.647 4.120 0.003 0.000 0.305 14 V C -0.110 175.959 176.094 -0.041 0.000 1.090 14 V CA -0.507 61.608 62.300 -0.308 0.000 1.107 14 V CB 1.216 32.829 31.823 -0.350 0.000 1.061 14 V HN 0.057 nan 8.190 nan 0.000 0.480 15 V N 3.437 123.333 119.914 -0.030 0.000 2.398 15 V HA 0.701 4.823 4.120 0.003 0.000 0.282 15 V C 0.580 176.786 176.094 0.187 0.000 1.014 15 V CA 0.075 62.422 62.300 0.078 0.000 0.838 15 V CB 0.672 32.523 31.823 0.046 0.000 1.018 15 V HN 1.396 nan 8.190 nan 0.000 0.432 16 A N 7.258 130.187 122.820 0.181 0.000 2.332 16 A HA 0.826 5.148 4.320 0.003 0.000 0.258 16 A C -2.431 175.182 177.584 0.049 0.000 1.087 16 A CA -1.088 51.002 52.037 0.089 0.000 0.802 16 A CB 0.148 19.165 19.000 0.027 0.000 1.042 16 A HN 0.610 nan 8.150 nan 0.000 0.489 17 P HA 0.559 nan 4.420 nan 0.000 0.282 17 P C -1.238 175.912 177.300 -0.250 0.000 1.249 17 P CA 0.137 63.109 63.100 -0.214 0.000 0.806 17 P CB 0.613 32.059 31.700 -0.423 0.000 0.984 18 Y N -1.376 118.849 120.300 -0.126 0.000 2.689 18 Y HA 0.718 5.270 4.550 0.004 0.000 0.333 18 Y C -1.900 174.062 175.900 0.103 0.000 1.208 18 Y CA -1.646 56.392 58.100 -0.104 0.000 1.055 18 Y CB 0.365 38.764 38.460 -0.101 0.000 1.304 18 Y HN 0.064 nan 8.280 nan 0.000 0.455 19 V N 2.966 123.145 119.914 0.443 0.000 2.407 19 V HA 0.578 4.700 4.120 0.003 0.000 0.291 19 V C -0.643 175.713 176.094 0.437 0.000 1.018 19 V CA -0.700 61.858 62.300 0.432 0.000 0.842 19 V CB 1.387 33.391 31.823 0.302 0.000 0.996 19 V HN 0.807 nan 8.190 nan 0.000 0.426 20 R N 3.453 124.242 120.500 0.482 0.000 2.480 20 R HA 0.411 4.753 4.340 0.003 0.000 0.306 20 R C -0.581 175.890 176.300 0.285 0.000 0.958 20 R CA -0.659 55.620 56.100 0.299 0.000 0.861 20 R CB 1.061 31.462 30.300 0.168 0.000 1.171 20 R HN 0.925 nan 8.270 nan 0.000 0.445 21 H N 5.033 124.119 119.070 0.026 0.000 3.109 21 H HA 0.092 4.651 4.556 0.004 0.000 0.266 21 H C 0.958 176.139 175.328 -0.245 0.000 1.334 21 H CA -0.659 55.164 56.048 -0.376 0.000 1.456 21 H CB 0.382 29.962 29.762 -0.303 0.000 1.587 21 H HN 0.804 nan 8.280 nan 0.000 0.500 22 C N 2.254 121.543 119.300 -0.018 0.000 2.799 22 C HA 0.577 5.039 4.460 0.003 0.000 0.267 22 C C 1.063 176.009 174.990 -0.074 0.000 1.257 22 C CA 0.128 59.138 59.018 -0.014 0.000 1.702 22 C CB -0.751 27.058 27.740 0.115 0.000 1.934 22 C HN 0.747 nan 8.230 nan 0.000 0.594 23 G N -0.562 108.182 108.800 -0.093 0.000 2.703 23 G HA2 0.553 4.515 3.960 0.003 0.000 0.294 23 G HA3 0.553 4.515 3.960 0.003 0.000 0.294 23 G C -1.978 172.853 174.900 -0.115 0.000 1.451 23 G CA 0.005 45.026 45.100 -0.132 0.000 0.869 23 G HN 0.699 nan 8.290 nan 0.000 0.516 24 V N 1.532 121.298 119.914 -0.247 0.000 2.851 24 V HA 0.720 4.842 4.120 0.003 0.000 0.307 24 V C -1.503 174.391 176.094 -0.334 0.000 1.129 24 V CA -0.763 61.452 62.300 -0.143 0.000 0.932 24 V CB 1.979 33.750 31.823 -0.087 0.000 1.024 24 V HN 0.907 nan 8.190 nan 0.000 0.426 25 H N 3.826 122.897 119.070 0.000 0.000 2.679 25 H HA 0.430 4.988 4.556 0.003 0.000 0.360 25 H C -0.841 174.493 175.328 0.010 0.000 1.105 25 H CA -0.928 55.118 56.048 -0.003 0.000 1.196 25 H CB 2.348 32.106 29.762 -0.007 0.000 1.636 25 H HN 0.607 nan 8.280 nan 0.000 0.531 26 K N 1.904 122.371 120.400 0.112 0.000 2.322 26 K HA 0.300 4.622 4.320 0.003 0.000 0.283 26 K C -1.197 175.447 176.600 0.074 0.000 1.042 26 K CA -0.241 56.090 56.287 0.072 0.000 0.958 26 K CB 0.394 32.921 32.500 0.045 0.000 0.984 26 K HN 0.301 nan 8.250 nan 0.000 0.473 27 V N 4.691 124.642 119.914 0.061 0.000 2.482 27 V HA 0.673 4.795 4.120 0.003 0.000 0.295 27 V C 0.483 176.601 176.094 0.039 0.000 1.026 27 V CA -0.119 62.209 62.300 0.048 0.000 0.856 27 V CB 0.554 32.406 31.823 0.049 0.000 1.001 27 V HN 1.079 nan 8.190 nan 0.000 0.424 28 G N 4.699 113.517 108.800 0.030 0.000 2.598 28 G HA2 -0.233 3.729 3.960 0.003 0.000 0.244 28 G HA3 -0.233 3.729 3.960 0.003 0.000 0.244 28 G C 0.805 175.721 174.900 0.026 0.000 1.302 28 G CA 0.660 45.775 45.100 0.026 0.000 0.903 28 G HN 1.449 nan 8.290 nan 0.000 0.575 29 T N -3.236 111.333 114.554 0.024 0.000 3.051 29 T HA 0.301 4.653 4.350 0.003 0.000 0.255 29 T C 1.146 175.861 174.700 0.026 0.000 1.085 29 T CA 1.757 63.871 62.100 0.023 0.000 1.109 29 T CB 0.141 69.020 68.868 0.019 0.000 0.921 29 T HN 1.167 nan 8.240 nan 0.000 0.488 30 D N 0.045 120.464 120.400 0.031 0.000 2.594 30 D HA 0.301 4.943 4.640 0.003 0.000 0.256 30 D C 0.655 176.982 176.300 0.045 0.000 1.393 30 D CA -0.465 53.556 54.000 0.036 0.000 0.797 30 D CB -0.202 40.619 40.800 0.034 0.000 1.110 30 D HN 0.473 nan 8.370 nan 0.000 0.495 31 G N -0.043 108.786 108.800 0.047 0.000 2.471 31 G HA2 0.689 4.651 3.960 0.003 0.000 0.332 31 G HA3 0.689 4.651 3.960 0.003 0.000 0.332 31 G C -0.536 174.403 174.900 0.065 0.000 1.176 31 G CA -0.680 44.455 45.100 0.058 0.000 0.949 31 G HN 0.528 nan 8.290 nan 0.000 0.488 32 V N -2.492 117.470 119.914 0.079 0.000 3.087 32 V HA 0.816 4.938 4.120 0.003 0.000 0.306 32 V C -1.071 175.087 176.094 0.107 0.000 1.187 32 V CA -1.002 61.353 62.300 0.091 0.000 0.999 32 V CB 1.515 33.391 31.823 0.089 0.000 1.049 32 V HN 0.661 nan 8.190 nan 0.000 0.431 33 V N 3.093 123.083 119.914 0.127 0.000 2.487 33 V HA 0.582 4.704 4.120 0.003 0.000 0.298 33 V C -0.475 175.718 176.094 0.165 0.000 1.028 33 V CA -0.451 61.931 62.300 0.136 0.000 0.860 33 V CB 1.726 33.616 31.823 0.113 0.000 0.991 33 V HN 1.004 nan 8.190 nan 0.000 0.427 34 N N 3.669 122.463 118.700 0.155 0.000 2.370 34 N HA 0.467 5.209 4.740 0.003 0.000 0.303 34 N C -0.939 174.647 175.510 0.126 0.000 1.103 34 N CA -0.648 52.479 53.050 0.128 0.000 0.848 34 N CB 2.810 41.354 38.487 0.095 0.000 1.235 34 N HN 0.542 nan 8.380 nan 0.000 0.496 35 K N 1.889 122.301 120.400 0.019 0.000 2.324 35 K HA 0.463 4.785 4.320 0.003 0.000 0.253 35 K C -1.540 175.020 176.600 -0.068 0.000 0.932 35 K CA -0.399 55.945 56.287 0.096 0.000 0.799 35 K CB 0.973 33.529 32.500 0.095 0.000 1.154 35 K HN 0.293 nan 8.250 nan 0.000 0.425 36 F N 1.426 121.491 119.950 0.193 0.000 2.540 36 F HA 0.192 4.722 4.527 0.005 0.000 0.317 36 F C 0.029 175.999 175.800 0.284 0.000 1.104 36 F CA -1.008 57.110 58.000 0.197 0.000 0.913 36 F CB 1.599 40.639 39.000 0.066 0.000 1.170 36 F HN 0.453 nan 8.300 nan 0.000 0.450 37 D N 3.636 124.287 120.400 0.419 0.000 2.380 37 D HA 0.223 4.865 4.640 0.003 0.000 0.230 37 D C -0.670 175.765 176.300 0.225 0.000 1.154 37 D CA -0.203 53.942 54.000 0.241 0.000 0.859 37 D CB 0.466 41.440 40.800 0.289 0.000 1.045 37 D HN 0.218 nan 8.370 nan 0.000 0.495 38 I N 4.195 124.842 120.570 0.128 0.000 2.276 38 I HA 0.201 4.373 4.170 0.003 0.000 0.290 38 I C 0.537 176.725 176.117 0.120 0.000 1.109 38 I CA -0.622 60.768 61.300 0.150 0.000 1.229 38 I CB -0.014 38.068 38.000 0.137 0.000 1.452 38 I HN 0.232 nan 8.210 nan 0.000 0.497 39 R N 4.199 124.632 120.500 -0.111 0.000 2.205 39 R HA 0.345 4.687 4.340 0.003 0.000 0.342 39 R C 0.222 176.560 176.300 0.063 0.000 1.058 39 R CA -0.074 55.885 56.100 -0.236 0.000 0.904 39 R CB 0.304 29.997 30.300 -1.012 0.000 1.089 39 R HN 0.264 nan 8.270 nan 0.000 0.471 40 F N 1.226 121.252 119.950 0.128 0.000 2.262 40 F HA 0.139 4.667 4.527 0.003 0.000 0.292 40 F C 0.738 176.674 175.800 0.227 0.000 1.081 40 F CA 0.347 58.552 58.000 0.343 0.000 1.355 40 F CB 0.229 39.417 39.000 0.314 0.000 1.069 40 F HN 0.324 nan 8.300 nan 0.000 0.506 41 C N 0.273 119.734 119.300 0.268 0.000 2.391 41 C HA 0.520 4.982 4.460 0.003 0.000 0.339 41 C C 0.212 175.251 174.990 0.081 0.000 1.205 41 C CA -1.122 57.976 59.018 0.132 0.000 1.937 41 C CB 0.848 28.626 27.740 0.064 0.000 2.341 41 C HN 0.164 nan 8.230 nan 0.000 0.516 42 Q N 2.773 122.621 119.800 0.080 0.000 2.281 42 Q HA 0.232 4.574 4.340 0.003 0.000 0.267 42 Q C -2.409 173.641 176.000 0.083 0.000 1.053 42 Q CA -1.065 54.788 55.803 0.084 0.000 0.905 42 Q CB 0.264 29.050 28.738 0.081 0.000 1.195 42 Q HN 0.417 nan 8.270 nan 0.000 0.398 43 P HA -0.123 nan 4.420 nan 0.000 0.260 43 P C -0.715 176.643 177.300 0.097 0.000 1.172 43 P CA 0.652 63.837 63.100 0.141 0.000 0.760 43 P CB 0.340 32.196 31.700 0.260 0.000 0.773 44 N N 1.559 120.295 118.700 0.061 0.000 2.753 44 N HA -0.187 4.555 4.740 0.003 0.000 0.251 44 N C 0.610 176.139 175.510 0.031 0.000 1.097 44 N CA 1.054 54.125 53.050 0.035 0.000 0.786 44 N CB -0.623 37.885 38.487 0.034 0.000 1.137 44 N HN 0.519 nan 8.380 nan 0.000 0.566 45 K N 0.119 120.539 120.400 0.034 0.000 2.412 45 K HA 0.219 4.541 4.320 0.003 0.000 0.201 45 K C 0.601 177.208 176.600 0.012 0.000 1.275 45 K CA 0.851 57.154 56.287 0.026 0.000 0.910 45 K CB 0.466 32.989 32.500 0.037 0.000 1.346 45 K HN 0.180 nan 8.250 nan 0.000 0.490 46 Q N -0.920 118.887 119.800 0.010 0.000 2.495 46 Q HA 0.749 5.091 4.340 0.003 0.000 0.287 46 Q C -1.583 174.411 176.000 -0.011 0.000 1.078 46 Q CA -0.677 55.119 55.803 -0.011 0.000 0.793 46 Q CB 2.810 31.529 28.738 -0.030 0.000 1.459 46 Q HN 0.253 nan 8.270 nan 0.000 0.422 47 A N 0.784 123.586 122.820 -0.029 0.000 2.612 47 A HA 0.756 5.078 4.320 0.003 0.000 0.293 47 A C -1.409 176.143 177.584 -0.053 0.000 1.075 47 A CA -0.744 51.271 52.037 -0.036 0.000 0.680 47 A CB 1.242 20.222 19.000 -0.033 0.000 1.279 47 A HN 0.649 nan 8.150 nan 0.000 0.411 48 M N 1.266 120.825 119.600 -0.069 0.000 2.291 48 M HA 0.350 4.832 4.480 0.003 0.000 0.324 48 M C 0.268 176.527 176.300 -0.068 0.000 1.148 48 M CA -0.139 55.115 55.300 -0.077 0.000 1.104 48 M CB 1.079 33.614 32.600 -0.108 0.000 1.483 48 M HN 0.623 nan 8.290 nan 0.000 0.467 49 K N 1.308 121.674 120.400 -0.056 0.000 2.154 49 K HA 0.218 4.541 4.320 0.003 0.000 0.264 49 K C -1.875 174.695 176.600 -0.050 0.000 1.008 49 K CA -1.573 54.686 56.287 -0.047 0.000 0.937 49 K CB 0.684 33.162 32.500 -0.036 0.000 1.002 49 K HN 0.244 nan 8.250 nan 0.000 0.469 50 P HA -0.243 nan 4.420 nan 0.000 0.215 50 P C 0.527 177.806 177.300 -0.035 0.000 1.157 50 P CA 1.569 64.637 63.100 -0.054 0.000 0.874 50 P CB 0.129 31.794 31.700 -0.059 0.000 0.790 51 D N -1.944 118.437 120.400 -0.032 0.000 2.144 51 D HA -0.117 4.525 4.640 0.003 0.000 0.200 51 D C 1.565 177.857 176.300 -0.013 0.000 0.978 51 D CA 1.560 55.541 54.000 -0.032 0.000 0.833 51 D CB -1.670 39.109 40.800 -0.035 0.000 0.961 51 D HN 0.092 nan 8.370 nan 0.000 0.470 52 T N 0.890 115.437 114.554 -0.012 0.000 2.701 52 T HA -0.016 4.336 4.350 0.003 0.000 0.263 52 T C 2.140 176.850 174.700 0.016 0.000 1.040 52 T CA 1.115 63.212 62.100 -0.006 0.000 1.147 52 T CB -0.346 68.507 68.868 -0.024 0.000 0.865 52 T HN 0.174 nan 8.240 nan 0.000 0.426 53 I N 0.311 120.885 120.570 0.006 0.000 2.194 53 I HA -0.273 3.899 4.170 0.003 0.000 0.246 53 I C 2.463 178.681 176.117 0.169 0.000 1.093 53 I CA 1.717 63.044 61.300 0.045 0.000 1.355 53 I CB -0.503 37.455 38.000 -0.070 0.000 1.046 53 I HN 0.449 nan 8.210 nan 0.000 0.413 54 H N 0.466 119.516 119.070 -0.032 0.000 2.293 54 H HA -0.170 4.388 4.556 0.004 0.000 0.300 54 H C 2.335 177.645 175.328 -0.029 0.000 1.082 54 H CA 1.857 57.862 56.048 -0.071 0.000 1.308 54 H CB 0.227 29.817 29.762 -0.287 0.000 1.375 54 H HN 0.216 nan 8.280 nan 0.000 0.495 55 T N 1.515 116.075 114.554 0.010 0.000 2.708 55 T HA -0.152 4.200 4.350 0.003 0.000 0.266 55 T C 1.986 176.705 174.700 0.032 0.000 1.037 55 T CA 1.116 63.222 62.100 0.010 0.000 1.146 55 T CB -0.356 68.539 68.868 0.045 0.000 0.865 55 T HN 0.152 nan 8.240 nan 0.000 0.435 56 L N 1.534 122.782 121.223 0.042 0.000 2.131 56 L HA -0.002 4.340 4.340 0.003 0.000 0.210 56 L C 2.370 179.203 176.870 -0.061 0.000 1.092 56 L CA 1.773 56.598 54.840 -0.024 0.000 0.759 56 L CB -0.761 41.258 42.059 -0.067 0.000 0.903 56 L HN 0.315 nan 8.230 nan 0.000 0.435 57 E N -1.298 118.959 120.200 0.095 0.000 2.038 57 E HA -0.273 4.079 4.350 0.003 0.000 0.195 57 E C 2.112 178.827 176.600 0.192 0.000 1.000 57 E CA 1.623 58.112 56.400 0.148 0.000 0.803 57 E CB -0.340 29.587 29.700 0.377 0.000 0.750 57 E HN 0.710 nan 8.360 nan 0.000 0.448 58 H N 0.274 119.392 119.070 0.081 0.000 2.290 58 H HA -0.135 4.423 4.556 0.003 0.000 0.298 58 H C 2.520 177.876 175.328 0.048 0.000 1.087 58 H CA 1.395 57.472 56.048 0.048 0.000 1.291 58 H CB -0.024 29.723 29.762 -0.025 0.000 1.369 58 H HN 0.213 nan 8.280 nan 0.000 0.492 59 L N 0.520 121.838 121.223 0.159 0.000 2.012 59 L HA -0.237 4.105 4.340 0.003 0.000 0.210 59 L C 2.630 179.568 176.870 0.114 0.000 1.073 59 L CA 0.973 55.892 54.840 0.131 0.000 0.748 59 L CB -0.405 41.690 42.059 0.061 0.000 0.891 59 L HN 0.250 nan 8.230 nan 0.000 0.431 60 L N -0.657 120.568 121.223 0.003 0.000 2.027 60 L HA -0.177 4.165 4.340 0.003 0.000 0.206 60 L C 2.872 179.744 176.870 0.003 0.000 1.074 60 L CA 1.169 55.974 54.840 -0.058 0.000 0.745 60 L CB -0.711 41.206 42.059 -0.236 0.000 0.898 60 L HN 0.245 nan 8.230 nan 0.000 0.433 61 A N -0.404 122.437 122.820 0.036 0.000 1.933 61 A HA -0.260 4.062 4.320 0.003 0.000 0.218 61 A C 2.133 179.778 177.584 0.101 0.000 1.175 61 A CA 1.392 53.463 52.037 0.057 0.000 0.628 61 A CB -0.749 18.288 19.000 0.061 0.000 0.814 61 A HN 0.406 nan 8.150 nan 0.000 0.444 62 F N 1.576 121.513 119.950 -0.020 0.000 2.259 62 F HA -0.093 4.436 4.527 0.003 0.000 0.298 62 F C 2.395 178.193 175.800 -0.004 0.000 1.088 62 F CA 2.137 60.126 58.000 -0.019 0.000 1.358 62 F CB -0.117 38.874 39.000 -0.014 0.000 1.040 62 F HN 0.322 nan 8.300 nan 0.000 0.505 63 T N -2.583 111.948 114.554 -0.039 0.000 2.971 63 T HA 0.094 4.446 4.350 0.003 0.000 0.252 63 T C 2.092 176.809 174.700 0.028 0.000 1.022 63 T CA 0.562 62.608 62.100 -0.089 0.000 0.980 63 T CB -0.752 68.155 68.868 0.064 0.000 1.044 63 T HN 0.362 nan 8.240 nan 0.000 0.501 64 I N 1.169 121.758 120.570 0.032 0.000 2.179 64 I HA -0.118 4.054 4.170 0.003 0.000 0.242 64 I C 2.822 178.960 176.117 0.036 0.000 1.088 64 I CA 1.215 62.551 61.300 0.061 0.000 1.357 64 I CB -0.054 37.958 38.000 0.020 0.000 1.051 64 I HN 0.113 nan 8.210 nan 0.000 0.409 65 R N 0.012 120.497 120.500 -0.025 0.000 2.139 65 R HA -0.210 4.132 4.340 0.003 0.000 0.243 65 R C 2.561 178.807 176.300 -0.091 0.000 1.145 65 R CA 1.713 57.782 56.100 -0.051 0.000 0.976 65 R CB -0.364 29.898 30.300 -0.064 0.000 0.866 65 R HN 0.416 nan 8.270 nan 0.000 0.449 66 S N -0.389 115.218 115.700 -0.156 0.000 2.356 66 S HA -0.162 4.310 4.470 0.003 0.000 0.223 66 S C 1.656 176.096 174.600 -0.266 0.000 1.032 66 S CA 1.036 59.081 58.200 -0.258 0.000 1.005 66 S CB -0.182 62.777 63.200 -0.402 0.000 0.867 66 S HN 0.469 nan 8.310 nan 0.000 0.449 67 H N 0.430 119.472 119.070 -0.046 0.000 2.546 67 H HA 0.239 4.797 4.556 0.003 0.000 0.277 67 H C 2.123 177.487 175.328 0.060 0.000 1.004 67 H CA 0.909 56.955 56.048 -0.003 0.000 1.231 67 H CB -0.281 29.496 29.762 0.024 0.000 1.382 67 H HN 0.545 nan 8.280 nan 0.000 0.580 68 A N 0.800 123.691 122.820 0.118 0.000 2.123 68 A HA -0.055 4.267 4.320 0.003 0.000 0.214 68 A C 2.149 179.719 177.584 -0.022 0.000 1.152 68 A CA 0.378 52.478 52.037 0.105 0.000 0.728 68 A CB -0.053 18.927 19.000 -0.034 0.000 0.814 68 A HN 0.319 nan 8.150 nan 0.000 0.464 69 E N 0.532 120.682 120.200 -0.082 0.000 2.209 69 E HA -0.246 4.106 4.350 0.003 0.000 0.196 69 E C 1.872 178.377 176.600 -0.159 0.000 0.993 69 E CA 1.480 57.805 56.400 -0.125 0.000 0.819 69 E CB -0.151 29.474 29.700 -0.125 0.000 0.745 69 E HN 0.827 nan 8.360 nan 0.000 0.477 70 K N 0.247 120.509 120.400 -0.230 0.000 2.442 70 K HA -0.114 4.209 4.320 0.003 0.000 0.198 70 K C -0.224 176.116 176.600 -0.433 0.000 1.042 70 K CA 0.681 56.757 56.287 -0.352 0.000 0.958 70 K CB -0.021 32.198 32.500 -0.468 0.000 0.766 70 K HN 0.072 nan 8.250 nan 0.000 0.474 71 Y N 1.351 121.547 120.300 -0.174 0.000 2.320 71 Y HA 0.148 4.701 4.550 0.004 0.000 0.334 71 Y C 0.496 176.258 175.900 -0.230 0.000 1.055 71 Y CA -0.978 56.999 58.100 -0.206 0.000 1.143 71 Y CB 1.641 39.750 38.460 -0.585 0.000 1.193 71 Y HN -0.044 nan 8.280 nan 0.000 0.477 72 D N -0.015 120.468 120.400 0.138 0.000 2.355 72 D HA -0.056 4.586 4.640 0.003 0.000 0.206 72 D C 1.407 177.788 176.300 0.136 0.000 1.010 72 D CA 0.908 54.959 54.000 0.086 0.000 0.875 72 D CB -0.001 40.858 40.800 0.099 0.000 0.966 72 D HN 0.854 nan 8.370 nan 0.000 0.512 73 H N -0.846 118.288 119.070 0.108 0.000 2.539 73 H HA 0.250 4.808 4.556 0.003 0.000 0.267 73 H C 0.018 175.510 175.328 0.273 0.000 0.982 73 H CA -0.277 55.879 56.048 0.180 0.000 1.146 73 H CB -0.317 29.581 29.762 0.226 0.000 1.382 73 H HN 0.095 nan 8.280 nan 0.000 0.577 74 F N -1.354 118.464 119.950 -0.220 0.000 2.713 74 F HA 0.589 5.118 4.527 0.004 0.000 0.311 74 F C -2.059 173.677 175.800 -0.108 0.000 1.141 74 F CA -1.468 56.428 58.000 -0.173 0.000 0.939 74 F CB 1.681 40.511 39.000 -0.283 0.000 1.325 74 F HN -0.149 nan 8.300 nan 0.000 0.453 75 D N 2.149 122.590 120.400 0.068 0.000 2.661 75 D HA 0.386 5.028 4.640 0.003 0.000 0.228 75 D C -0.872 175.496 176.300 0.114 0.000 1.183 75 D CA -0.243 53.747 54.000 -0.016 0.000 0.844 75 D CB 3.104 43.890 40.800 -0.023 0.000 1.555 75 D HN 0.396 nan 8.370 nan 0.000 0.453 76 I N 2.115 122.725 120.570 0.066 0.000 2.471 76 I HA 0.148 4.320 4.170 0.003 0.000 0.286 76 I C 1.458 177.612 176.117 0.062 0.000 1.079 76 I CA 0.168 61.519 61.300 0.085 0.000 1.398 76 I CB 0.753 38.786 38.000 0.056 0.000 1.403 76 I HN 0.438 nan 8.210 nan 0.000 0.530 77 I N 3.410 124.025 120.570 0.074 0.000 3.172 77 I HA 0.101 4.273 4.170 0.003 0.000 0.278 77 I C 0.166 176.316 176.117 0.054 0.000 1.174 77 I CA 0.539 61.874 61.300 0.057 0.000 1.445 77 I CB 0.510 38.546 38.000 0.059 0.000 1.175 77 I HN 0.619 nan 8.210 nan 0.000 0.447 78 D N -0.338 120.105 120.400 0.071 0.000 2.722 78 D HA 0.400 5.042 4.640 0.003 0.000 0.231 78 D C -1.601 174.761 176.300 0.103 0.000 1.218 78 D CA -0.439 53.606 54.000 0.076 0.000 0.753 78 D CB 2.263 43.105 40.800 0.069 0.000 1.471 78 D HN 0.001 nan 8.370 nan 0.000 0.455 79 I N 2.221 122.854 120.570 0.106 0.000 2.500 79 I HA 0.602 4.774 4.170 0.003 0.000 0.286 79 I C -1.582 174.648 176.117 0.188 0.000 1.063 79 I CA 0.015 61.396 61.300 0.135 0.000 1.062 79 I CB 1.254 39.284 38.000 0.050 0.000 1.223 79 I HN 0.326 nan 8.210 nan 0.000 0.435 80 S N 7.168 123.032 115.700 0.274 0.000 2.570 80 S HA 0.646 5.118 4.470 0.003 0.000 0.286 80 S C -2.735 172.058 174.600 0.322 0.000 1.099 80 S CA -1.145 57.227 58.200 0.285 0.000 0.913 80 S CB 2.225 65.539 63.200 0.190 0.000 1.085 80 S HN 0.409 nan 8.310 nan 0.000 0.480 81 P HA 0.262 nan 4.420 nan 0.000 0.271 81 P C -0.870 176.367 177.300 -0.105 0.000 1.218 81 P CA -0.164 62.809 63.100 -0.211 0.000 0.780 81 P CB 0.275 31.879 31.700 -0.160 0.000 0.901 82 M N 1.388 120.857 119.600 -0.218 0.000 2.249 82 M HA 0.272 4.755 4.480 0.003 0.000 0.351 82 M C 1.813 178.080 176.300 -0.056 0.000 1.180 82 M CA -0.156 55.105 55.300 -0.065 0.000 1.127 82 M CB 0.746 33.253 32.600 -0.155 0.000 1.546 82 M HN 0.442 nan 8.290 nan 0.000 0.461 83 G N 1.069 109.883 108.800 0.023 0.000 2.498 83 G HA2 -0.082 3.880 3.960 0.003 0.000 0.219 83 G HA3 -0.082 3.880 3.960 0.003 0.000 0.219 83 G C 1.238 176.132 174.900 -0.010 0.000 1.119 83 G CA 0.904 46.008 45.100 0.007 0.000 0.766 83 G HN 0.859 nan 8.290 nan 0.000 0.552 84 A N -0.579 122.239 122.820 -0.004 0.000 2.235 84 A HA 0.264 4.586 4.320 0.003 0.000 0.208 84 A C 1.451 179.008 177.584 -0.045 0.000 1.172 84 A CA 1.146 53.178 52.037 -0.008 0.000 0.786 84 A CB -0.217 18.800 19.000 0.028 0.000 0.804 84 A HN 0.451 nan 8.150 nan 0.000 0.479 85 Q N -1.986 117.758 119.800 -0.094 0.000 2.489 85 Q HA -0.193 4.149 4.340 0.003 0.000 0.259 85 Q C 0.748 176.670 176.000 -0.130 0.000 0.934 85 Q CA 1.162 56.888 55.803 -0.130 0.000 1.131 85 Q CB -2.617 26.069 28.738 -0.087 0.000 1.472 85 Q HN 0.886 nan 8.270 nan 0.000 0.560 86 T N -3.956 110.528 114.554 -0.117 0.000 3.054 86 T HA 0.540 4.892 4.350 0.003 0.000 0.255 86 T C 0.750 175.416 174.700 -0.056 0.000 1.035 86 T CA 0.456 62.520 62.100 -0.059 0.000 0.941 86 T CB 1.345 70.212 68.868 -0.001 0.000 1.026 86 T HN 0.610 nan 8.240 nan 0.000 0.533 87 G N 0.001 108.662 108.800 -0.230 0.000 2.367 87 G HA2 0.435 4.397 3.960 0.003 0.000 0.272 87 G HA3 0.435 4.397 3.960 0.003 0.000 0.272 87 G C -2.252 172.296 174.900 -0.588 0.000 1.271 87 G CA -1.004 43.977 45.100 -0.199 0.000 0.893 87 G HN 0.180 nan 8.290 nan 0.000 0.485 88 Y N -1.274 118.983 120.300 -0.071 0.000 2.605 88 Y HA 0.743 5.295 4.550 0.004 0.000 0.343 88 Y C -0.824 175.010 175.900 -0.109 0.000 1.036 88 Y CA -0.877 57.181 58.100 -0.070 0.000 1.065 88 Y CB 1.960 40.412 38.460 -0.012 0.000 1.288 88 Y HN 0.561 nan 8.280 nan 0.000 0.481 89 Y N 1.517 121.960 120.300 0.237 0.000 2.352 89 Y HA 0.532 5.083 4.550 0.003 0.000 0.339 89 Y C -0.840 175.174 175.900 0.190 0.000 0.992 89 Y CA -0.956 57.259 58.100 0.191 0.000 1.100 89 Y CB 1.736 40.277 38.460 0.135 0.000 1.192 89 Y HN 0.380 nan 8.280 nan 0.000 0.458 90 L N 5.293 126.746 121.223 0.382 0.000 2.298 90 L HA 0.619 4.962 4.340 0.003 0.000 0.284 90 L C -1.392 175.649 176.870 0.285 0.000 1.013 90 L CA -0.670 54.327 54.840 0.262 0.000 0.824 90 L CB 1.008 43.167 42.059 0.167 0.000 1.221 90 L HN 0.364 nan 8.230 nan 0.000 0.418 91 V N 6.072 126.107 119.914 0.201 0.000 2.394 91 V HA 0.697 4.819 4.120 0.003 0.000 0.282 91 V C -0.115 176.069 176.094 0.150 0.000 1.031 91 V CA -0.404 61.997 62.300 0.168 0.000 0.881 91 V CB 1.482 33.366 31.823 0.102 0.000 0.982 91 V HN 0.664 nan 8.190 nan 0.000 0.451 92 V N 2.036 122.051 119.914 0.168 0.000 2.962 92 V HA 0.889 5.011 4.120 0.003 0.000 0.313 92 V C -0.124 176.060 176.094 0.151 0.000 1.099 92 V CA -0.658 61.739 62.300 0.161 0.000 0.971 92 V CB 2.231 34.150 31.823 0.160 0.000 1.028 92 V HN 0.865 nan 8.190 nan 0.000 0.430 93 S N 1.787 117.577 115.700 0.150 0.000 2.554 93 S HA 0.942 5.414 4.470 0.003 0.000 0.278 93 S C 0.469 175.170 174.600 0.168 0.000 1.242 93 S CA 0.210 58.488 58.200 0.129 0.000 1.051 93 S CB 0.696 63.953 63.200 0.094 0.000 0.986 93 S HN 2.900 nan 8.310 nan 0.000 0.502 94 G N 1.036 109.927 108.800 0.151 0.000 2.631 94 G HA2 -0.043 3.920 3.960 0.003 0.000 0.504 94 G HA3 -0.043 3.920 3.960 0.003 0.000 0.504 94 G C -0.889 174.106 174.900 0.159 0.000 1.306 94 G CA -0.404 44.803 45.100 0.179 0.000 0.897 94 G HN 0.972 nan 8.290 nan 0.000 0.520 95 E N 1.114 121.421 120.200 0.179 0.000 2.675 95 E HA 0.460 4.812 4.350 0.003 0.000 0.236 95 E C -2.179 174.486 176.600 0.108 0.000 1.059 95 E CA -1.597 54.884 56.400 0.135 0.000 0.775 95 E CB 1.571 31.366 29.700 0.158 0.000 1.356 95 E HN 0.476 nan 8.360 nan 0.000 0.403 96 P HA 0.166 nan 4.420 nan 0.000 0.278 96 P C -0.218 177.013 177.300 -0.115 0.000 1.266 96 P CA -0.415 62.497 63.100 -0.313 0.000 0.807 96 P CB 1.222 32.075 31.700 -1.412 0.000 1.094 97 T N -3.237 111.272 114.554 -0.075 0.000 2.902 97 T HA 0.218 4.571 4.350 0.003 0.000 0.280 97 T C 1.344 176.013 174.700 -0.052 0.000 0.992 97 T CA -0.450 61.665 62.100 0.025 0.000 1.015 97 T CB 0.144 69.042 68.868 0.050 0.000 1.044 97 T HN 0.236 nan 8.240 nan 0.000 0.520 98 S N 0.544 116.308 115.700 0.107 0.000 2.402 98 S HA -0.023 4.449 4.470 0.003 0.000 0.229 98 S C 2.452 177.033 174.600 -0.030 0.000 1.021 98 S CA 0.885 59.133 58.200 0.080 0.000 0.974 98 S CB -0.900 62.436 63.200 0.226 0.000 0.800 98 S HN 0.874 nan 8.310 nan 0.000 0.484 99 A N 1.673 124.495 122.820 0.004 0.000 1.908 99 A HA -0.172 4.150 4.320 0.003 0.000 0.218 99 A C 2.000 179.571 177.584 -0.022 0.000 1.181 99 A CA 1.535 53.576 52.037 0.006 0.000 0.627 99 A CB -0.512 18.506 19.000 0.031 0.000 0.818 99 A HN 0.544 nan 8.150 nan 0.000 0.445 100 E N -0.521 119.635 120.200 -0.073 0.000 2.106 100 E HA -0.112 4.240 4.350 0.003 0.000 0.192 100 E C 1.808 178.256 176.600 -0.254 0.000 0.984 100 E CA 0.829 57.157 56.400 -0.119 0.000 0.806 100 E CB -0.143 29.461 29.700 -0.161 0.000 0.750 100 E HN 0.522 nan 8.360 nan 0.000 0.458 101 I N 0.708 121.048 120.570 -0.383 0.000 2.315 101 I HA -0.193 3.979 4.170 0.003 0.000 0.248 101 I C 2.346 178.367 176.117 -0.160 0.000 1.117 101 I CA 0.924 61.967 61.300 -0.428 0.000 1.404 101 I CB -0.942 36.617 38.000 -0.735 0.000 1.071 101 I HN 0.016 nan 8.210 nan 0.000 0.419 102 V N 1.227 121.104 119.914 -0.062 0.000 2.295 102 V HA -0.278 3.844 4.120 0.003 0.000 0.246 102 V C 2.192 178.329 176.094 0.070 0.000 1.049 102 V CA 1.961 64.297 62.300 0.059 0.000 1.024 102 V CB -0.611 31.241 31.823 0.047 0.000 0.648 102 V HN 0.327 nan 8.190 nan 0.000 0.447 103 D N -0.380 120.053 120.400 0.054 0.000 2.144 103 D HA -0.125 4.517 4.640 0.003 0.000 0.200 103 D C 2.085 178.450 176.300 0.109 0.000 0.978 103 D CA 0.919 54.978 54.000 0.097 0.000 0.833 103 D CB -0.251 40.644 40.800 0.158 0.000 0.961 103 D HN 0.314 nan 8.370 nan 0.000 0.470 104 L N 0.438 121.718 121.223 0.094 0.000 2.017 104 L HA -0.151 4.191 4.340 0.003 0.000 0.208 104 L C 2.291 179.169 176.870 0.014 0.000 1.073 104 L CA 1.056 55.960 54.840 0.108 0.000 0.745 104 L CB -0.224 41.858 42.059 0.040 0.000 0.894 104 L HN 0.064 nan 8.230 nan 0.000 0.432 105 L N -0.350 120.862 121.223 -0.018 0.000 2.083 105 L HA -0.248 4.094 4.340 0.003 0.000 0.209 105 L C 2.544 179.392 176.870 -0.036 0.000 1.083 105 L CA 1.395 56.192 54.840 -0.072 0.000 0.752 105 L CB -0.478 41.512 42.059 -0.114 0.000 0.899 105 L HN 0.406 nan 8.230 nan 0.000 0.433 106 E N 0.296 120.526 120.200 0.050 0.000 2.047 106 E HA -0.239 4.113 4.350 0.003 0.000 0.191 106 E C 1.623 178.190 176.600 -0.055 0.000 0.987 106 E CA 1.455 57.888 56.400 0.055 0.000 0.799 106 E CB 0.136 29.877 29.700 0.069 0.000 0.752 106 E HN 0.420 nan 8.360 nan 0.000 0.449 107 D N -0.193 120.135 120.400 -0.120 0.000 2.144 107 D HA -0.111 4.531 4.640 0.003 0.000 0.200 107 D C 1.947 177.829 176.300 -0.698 0.000 0.978 107 D CA 1.440 55.252 54.000 -0.314 0.000 0.833 107 D CB -0.332 40.327 40.800 -0.235 0.000 0.961 107 D HN 0.204 nan 8.370 nan 0.000 0.470 108 T N 0.960 115.197 114.554 -0.528 0.000 2.674 108 T HA -0.103 4.249 4.350 0.003 0.000 0.265 108 T C 2.128 176.719 174.700 -0.182 0.000 1.039 108 T CA 0.960 62.835 62.100 -0.376 0.000 1.150 108 T CB -0.144 68.660 68.868 -0.107 0.000 0.864 108 T HN 0.130 nan 8.240 nan 0.000 0.427 109 M N 0.437 119.965 119.600 -0.120 0.000 2.374 109 M HA -0.001 4.481 4.480 0.003 0.000 0.264 109 M C 2.216 178.509 176.300 -0.011 0.000 1.067 109 M CA 1.208 56.484 55.300 -0.039 0.000 1.103 109 M CB -0.253 32.342 32.600 -0.007 0.000 1.402 109 M HN 0.133 nan 8.290 nan 0.000 0.444 110 K N 0.005 120.376 120.400 -0.048 0.000 2.148 110 K HA -0.171 4.151 4.320 0.003 0.000 0.204 110 K C 1.880 178.483 176.600 0.005 0.000 1.050 110 K CA 1.076 57.354 56.287 -0.016 0.000 0.942 110 K CB -0.023 32.458 32.500 -0.032 0.000 0.724 110 K HN 0.414 nan 8.250 nan 0.000 0.446 111 E N 0.531 120.730 120.200 -0.002 0.000 2.060 111 E HA -0.078 4.274 4.350 0.003 0.000 0.189 111 E C 1.980 178.627 176.600 0.079 0.000 0.974 111 E CA 0.624 57.070 56.400 0.077 0.000 0.808 111 E CB 0.026 29.851 29.700 0.208 0.000 0.768 111 E HN 0.232 nan 8.360 nan 0.000 0.453 112 A N 1.059 123.921 122.820 0.070 0.000 1.940 112 A HA -0.151 4.171 4.320 0.003 0.000 0.219 112 A C 2.298 179.921 177.584 0.065 0.000 1.176 112 A CA 1.402 53.487 52.037 0.080 0.000 0.631 112 A CB -0.785 18.250 19.000 0.060 0.000 0.814 112 A HN 0.284 nan 8.150 nan 0.000 0.446 113 V N -0.465 119.482 119.914 0.055 0.000 3.305 113 V HA -0.088 4.034 4.120 0.003 0.000 0.269 113 V C 1.958 178.082 176.094 0.050 0.000 1.157 113 V CA 2.183 64.517 62.300 0.056 0.000 1.157 113 V CB -0.441 31.420 31.823 0.064 0.000 0.772 113 V HN 0.598 nan 8.190 nan 0.000 0.498 114 E N -0.234 119.997 120.200 0.052 0.000 2.340 114 E HA 0.246 4.598 4.350 0.003 0.000 0.194 114 E C 0.725 177.353 176.600 0.047 0.000 0.996 114 E CA -0.052 56.377 56.400 0.047 0.000 0.869 114 E CB 0.017 29.747 29.700 0.049 0.000 0.835 114 E HN 0.597 nan 8.360 nan 0.000 0.493 115 I N 1.627 122.232 120.570 0.058 0.000 2.752 115 I HA -0.106 4.066 4.170 0.003 0.000 0.289 115 I C 1.329 177.460 176.117 0.023 0.000 1.197 115 I CA 0.706 62.038 61.300 0.053 0.000 1.432 115 I CB 1.027 39.070 38.000 0.072 0.000 1.359 115 I HN 0.136 nan 8.210 nan 0.000 0.571 116 T N 1.010 115.571 114.554 0.012 0.000 3.037 116 T HA 0.117 4.469 4.350 0.003 0.000 0.251 116 T C 0.463 175.148 174.700 -0.026 0.000 1.079 116 T CA -0.072 62.026 62.100 -0.003 0.000 1.067 116 T CB 0.238 69.107 68.868 0.001 0.000 0.948 116 T HN 0.654 nan 8.240 nan 0.000 0.496 117 E N 0.770 120.945 120.200 -0.041 0.000 2.246 117 E HA 0.446 4.798 4.350 0.003 0.000 0.266 117 E C -1.001 175.525 176.600 -0.123 0.000 0.880 117 E CA -0.916 55.438 56.400 -0.077 0.000 0.762 117 E CB 1.695 31.351 29.700 -0.073 0.000 1.180 117 E HN 0.323 nan 8.360 nan 0.000 0.416 118 I N 5.620 126.091 120.570 -0.167 0.000 2.662 118 I HA 0.043 4.215 4.170 0.003 0.000 0.285 118 I C -1.990 173.964 176.117 -0.273 0.000 1.161 118 I CA -1.362 59.794 61.300 -0.240 0.000 1.415 118 I CB 0.065 37.831 38.000 -0.390 0.000 1.385 118 I HN 0.321 nan 8.210 nan 0.000 0.552 119 P HA 0.085 nan 4.420 nan 0.000 0.271 119 P C 0.215 177.367 177.300 -0.246 0.000 1.216 119 P CA 0.061 62.878 63.100 -0.471 0.000 0.771 119 P CB 0.934 32.011 31.700 -1.039 0.000 0.864 120 A N 2.991 125.679 122.820 -0.219 0.000 2.832 120 A HA -0.148 4.174 4.320 0.003 0.000 0.280 120 A C 1.000 178.578 177.584 -0.011 0.000 1.464 120 A CA 0.857 52.831 52.037 -0.104 0.000 0.804 120 A CB -2.212 16.703 19.000 -0.141 0.000 1.020 120 A HN 0.648 nan 8.150 nan 0.000 0.563 121 A N 0.222 122.959 122.820 -0.138 0.000 3.118 121 A HA 0.520 4.843 4.320 0.003 0.000 0.256 121 A C 0.348 177.887 177.584 -0.076 0.000 1.667 121 A CA 0.438 52.333 52.037 -0.236 0.000 1.338 121 A CB -1.049 17.627 19.000 -0.540 0.000 1.127 121 A HN 1.603 nan 8.150 nan 0.000 0.634 122 N N -2.535 116.169 118.700 0.007 0.000 2.525 122 N HA 0.263 5.005 4.740 0.003 0.000 0.270 122 N C 0.177 175.717 175.510 0.051 0.000 1.321 122 N CA -0.795 52.265 53.050 0.018 0.000 0.797 122 N CB 0.627 39.110 38.487 -0.007 0.000 1.529 122 N HN 0.048 nan 8.380 nan 0.000 0.491 123 E N -0.157 120.068 120.200 0.041 0.000 2.160 123 E HA -0.257 4.095 4.350 0.003 0.000 0.195 123 E C 0.975 177.600 176.600 0.041 0.000 0.991 123 E CA 1.053 57.480 56.400 0.046 0.000 0.810 123 E CB 0.041 29.760 29.700 0.032 0.000 0.742 123 E HN 0.635 nan 8.360 nan 0.000 0.466 124 K N 0.814 121.230 120.400 0.028 0.000 2.103 124 K HA -0.134 4.189 4.320 0.003 0.000 0.204 124 K C 1.623 178.238 176.600 0.025 0.000 1.052 124 K CA 1.127 57.426 56.287 0.021 0.000 0.945 124 K CB 0.218 32.724 32.500 0.010 0.000 0.722 124 K HN 0.082 nan 8.250 nan 0.000 0.443 125 Q N -0.749 119.068 119.800 0.029 0.000 2.247 125 Q HA 0.128 4.470 4.340 0.003 0.000 0.211 125 Q C -0.163 175.877 176.000 0.066 0.000 0.861 125 Q CA -0.353 55.465 55.803 0.025 0.000 0.949 125 Q CB 1.061 29.795 28.738 -0.007 0.000 1.115 125 Q HN 0.168 nan 8.270 nan 0.000 0.507 126 C N -1.255 118.116 119.300 0.119 0.000 2.712 126 C HA 0.657 5.119 4.460 0.003 0.000 0.308 126 C C 1.691 176.790 174.990 0.180 0.000 1.201 126 C CA -0.411 58.741 59.018 0.224 0.000 1.554 126 C CB 1.328 29.285 27.740 0.362 0.000 2.117 126 C HN 0.575 nan 8.230 nan 0.000 0.480 127 G N 1.009 109.927 108.800 0.196 0.000 2.484 127 G HA2 0.072 4.034 3.960 0.003 0.000 0.218 127 G HA3 0.072 4.034 3.960 0.003 0.000 0.218 127 G C 0.557 175.510 174.900 0.089 0.000 1.130 127 G CA 0.809 45.972 45.100 0.105 0.000 0.784 127 G HN 0.797 nan 8.290 nan 0.000 0.543 128 Q N -0.811 119.086 119.800 0.162 0.000 3.990 128 Q HA 0.478 4.820 4.340 0.003 0.000 0.175 128 Q C 0.984 177.095 176.000 0.184 0.000 0.875 128 Q CA -0.002 55.872 55.803 0.118 0.000 0.761 128 Q CB 0.583 29.335 28.738 0.024 0.000 1.491 128 Q HN 0.122 nan 8.270 nan 0.000 0.457 129 A N 2.066 124.992 122.820 0.176 0.000 2.042 129 A HA -0.218 4.104 4.320 0.003 0.000 0.222 129 A C 1.623 179.322 177.584 0.192 0.000 1.167 129 A CA 1.572 53.731 52.037 0.204 0.000 0.649 129 A CB -0.050 19.020 19.000 0.117 0.000 0.809 129 A HN 0.625 nan 8.150 nan 0.000 0.457 130 K N -1.395 119.063 120.400 0.097 0.000 2.228 130 K HA 0.054 4.376 4.320 0.003 0.000 0.202 130 K C 0.317 176.932 176.600 0.025 0.000 1.051 130 K CA 0.330 56.652 56.287 0.058 0.000 0.960 130 K CB -0.149 32.369 32.500 0.030 0.000 0.743 130 K HN 0.380 nan 8.250 nan 0.000 0.458 131 L N 2.725 123.932 121.223 -0.027 0.000 2.391 131 L HA 0.063 4.405 4.340 0.003 0.000 0.249 131 L C -1.050 175.623 176.870 -0.328 0.000 1.308 131 L CA 0.439 55.227 54.840 -0.086 0.000 1.209 131 L CB -0.636 41.411 42.059 -0.021 0.000 1.401 131 L HN 0.088 nan 8.230 nan 0.000 0.416 132 H N 1.026 120.057 119.070 -0.066 0.000 2.961 132 H HA 0.495 5.053 4.556 0.004 0.000 0.371 132 H C -1.253 174.018 175.328 -0.095 0.000 1.190 132 H CA -0.804 55.151 56.048 -0.156 0.000 1.138 132 H CB 2.321 31.932 29.762 -0.251 0.000 1.816 132 H HN 0.148 nan 8.280 nan 0.000 0.551 133 D N 2.489 122.920 120.400 0.052 0.000 2.445 133 D HA 0.011 4.653 4.640 0.003 0.000 0.236 133 D C 0.317 176.620 176.300 0.005 0.000 1.315 133 D CA -0.473 53.537 54.000 0.016 0.000 0.924 133 D CB 0.683 41.485 40.800 0.003 0.000 1.447 133 D HN 0.240 nan 8.370 nan 0.000 0.532 134 L N 2.835 124.051 121.223 -0.010 0.000 2.083 134 L HA -0.009 4.333 4.340 0.003 0.000 0.209 134 L C 1.756 178.627 176.870 0.001 0.000 1.083 134 L CA 1.910 56.740 54.840 -0.017 0.000 0.752 134 L CB -0.138 41.900 42.059 -0.034 0.000 0.899 134 L HN 0.355 nan 8.230 nan 0.000 0.433 135 E N -0.344 119.858 120.200 0.004 0.000 2.106 135 E HA -0.115 4.237 4.350 0.003 0.000 0.192 135 E C 2.103 178.715 176.600 0.019 0.000 0.984 135 E CA 1.139 57.547 56.400 0.013 0.000 0.806 135 E CB -0.605 29.101 29.700 0.010 0.000 0.750 135 E HN 0.617 nan 8.360 nan 0.000 0.458 136 G N 1.223 110.031 108.800 0.012 0.000 2.402 136 G HA2 -0.180 3.782 3.960 0.003 0.000 0.216 136 G HA3 -0.180 3.782 3.960 0.003 0.000 0.216 136 G C 1.768 176.680 174.900 0.021 0.000 1.162 136 G CA 1.197 46.304 45.100 0.011 0.000 0.777 136 G HN 0.382 nan 8.290 nan 0.000 0.539 137 A N 0.971 123.801 122.820 0.017 0.000 1.883 137 A HA -0.066 4.256 4.320 0.003 0.000 0.217 137 A C 2.304 179.919 177.584 0.052 0.000 1.186 137 A CA 2.058 54.106 52.037 0.019 0.000 0.624 137 A CB -0.385 18.620 19.000 0.009 0.000 0.822 137 A HN 0.381 nan 8.150 nan 0.000 0.444 138 K N -1.018 119.414 120.400 0.053 0.000 2.097 138 K HA -0.117 4.205 4.320 0.003 0.000 0.205 138 K C 2.359 179.023 176.600 0.107 0.000 1.050 138 K CA 1.252 57.584 56.287 0.075 0.000 0.938 138 K CB -0.156 32.376 32.500 0.055 0.000 0.718 138 K HN 0.500 nan 8.250 nan 0.000 0.442 139 R N 0.985 121.541 120.500 0.092 0.000 2.073 139 R HA -0.109 4.233 4.340 0.003 0.000 0.234 139 R C 2.097 178.510 176.300 0.189 0.000 1.134 139 R CA 1.087 57.254 56.100 0.111 0.000 0.952 139 R CB -0.071 30.267 30.300 0.064 0.000 0.850 139 R HN 0.088 nan 8.270 nan 0.000 0.433 140 L N 0.417 121.753 121.223 0.190 0.000 2.093 140 L HA -0.134 4.208 4.340 0.003 0.000 0.208 140 L C 2.394 179.589 176.870 0.541 0.000 1.085 140 L CA 1.576 56.622 54.840 0.342 0.000 0.755 140 L CB -0.720 41.460 42.059 0.202 0.000 0.904 140 L HN 0.420 nan 8.230 nan 0.000 0.435 141 M N -1.262 118.557 119.600 0.364 0.000 2.175 141 M HA -0.174 4.308 4.480 0.003 0.000 0.264 141 M C 2.334 178.824 176.300 0.318 0.000 1.063 141 M CA 1.378 56.889 55.300 0.352 0.000 1.119 141 M CB -0.352 32.363 32.600 0.192 0.000 1.377 141 M HN 0.155 nan 8.290 nan 0.000 0.415 142 R N -0.416 120.237 120.500 0.256 0.000 2.092 142 R HA -0.143 4.199 4.340 0.003 0.000 0.231 142 R C 2.117 178.557 176.300 0.232 0.000 1.119 142 R CA 1.425 57.645 56.100 0.200 0.000 0.970 142 R CB -0.428 29.966 30.300 0.157 0.000 0.864 142 R HN 0.287 nan 8.270 nan 0.000 0.440 143 F N 0.594 120.640 119.950 0.160 0.000 2.134 143 F HA -0.263 4.266 4.527 0.003 0.000 0.299 143 F C 2.126 177.997 175.800 0.118 0.000 1.097 143 F CA 1.359 59.440 58.000 0.134 0.000 1.264 143 F CB -0.357 38.750 39.000 0.178 0.000 1.001 143 F HN 0.128 nan 8.300 nan 0.000 0.479 144 W N 1.174 122.441 121.300 -0.056 0.000 2.379 144 W HA -0.166 4.495 4.660 0.003 0.000 0.307 144 W C 1.901 178.278 176.519 -0.236 0.000 1.200 144 W CA 1.604 58.776 57.345 -0.289 0.000 1.297 144 W CB -0.720 28.602 29.460 -0.229 0.000 1.140 144 W HN 0.060 nan 8.180 nan 0.000 0.507 145 L N 1.646 122.962 121.223 0.154 0.000 2.362 145 L HA -0.201 4.141 4.340 0.003 0.000 0.219 145 L C 2.595 179.424 176.870 -0.068 0.000 1.134 145 L CA 1.564 56.445 54.840 0.068 0.000 0.807 145 L CB -0.794 41.332 42.059 0.111 0.000 0.927 145 L HN -0.010 nan 8.230 nan 0.000 0.447 146 S N -2.058 113.569 115.700 -0.122 0.000 2.603 146 S HA 0.032 4.504 4.470 0.003 0.000 0.220 146 S C 0.921 175.383 174.600 -0.231 0.000 0.967 146 S CA -0.265 57.852 58.200 -0.137 0.000 0.920 146 S CB -0.020 63.123 63.200 -0.095 0.000 0.773 146 S HN 0.257 nan 8.310 nan 0.000 0.529 147 Q N 2.028 121.609 119.800 -0.365 0.000 2.312 147 Q HA 0.371 4.713 4.340 0.003 0.000 0.236 147 Q C -0.809 175.012 176.000 -0.298 0.000 0.965 147 Q CA -0.218 55.337 55.803 -0.414 0.000 0.894 147 Q CB 0.402 28.736 28.738 -0.673 0.000 1.225 147 Q HN 0.352 nan 8.270 nan 0.000 0.478 148 D N 1.351 121.606 120.400 -0.242 0.000 2.308 148 D HA 0.066 4.708 4.640 0.003 0.000 0.251 148 D C 0.853 177.043 176.300 -0.183 0.000 1.127 148 D CA -0.117 53.782 54.000 -0.168 0.000 0.876 148 D CB 1.084 41.811 40.800 -0.121 0.000 1.176 148 D HN 0.304 nan 8.370 nan 0.000 0.446 149 K N 1.731 122.050 120.400 -0.135 0.000 2.113 149 K HA -0.212 4.110 4.320 0.003 0.000 0.208 149 K C 1.379 177.925 176.600 -0.090 0.000 1.047 149 K CA 1.332 57.552 56.287 -0.111 0.000 0.928 149 K CB 0.160 32.627 32.500 -0.055 0.000 0.716 149 K HN 0.321 nan 8.250 nan 0.000 0.446 150 E N 0.883 121.040 120.200 -0.072 0.000 2.118 150 E HA -0.173 4.179 4.350 0.003 0.000 0.195 150 E C 1.812 178.375 176.600 -0.061 0.000 0.992 150 E CA 1.092 57.462 56.400 -0.050 0.000 0.804 150 E CB -0.050 29.626 29.700 -0.040 0.000 0.741 150 E HN 0.243 nan 8.360 nan 0.000 0.458 151 E N 0.233 120.375 120.200 -0.097 0.000 2.112 151 E HA -0.005 4.347 4.350 0.003 0.000 0.190 151 E C 2.183 178.708 176.600 -0.125 0.000 0.979 151 E CA 0.396 56.733 56.400 -0.105 0.000 0.814 151 E CB -0.187 29.433 29.700 -0.133 0.000 0.762 151 E HN 0.306 nan 8.360 nan 0.000 0.460 152 L N 0.510 121.617 121.223 -0.193 0.000 2.191 152 L HA -0.122 4.220 4.340 0.003 0.000 0.212 152 L C 2.188 179.026 176.870 -0.052 0.000 1.103 152 L CA 0.677 55.384 54.840 -0.222 0.000 0.769 152 L CB -0.260 41.585 42.059 -0.357 0.000 0.908 152 L HN 0.070 nan 8.230 nan 0.000 0.438 153 L N -0.701 120.502 121.223 -0.032 0.000 2.591 153 L HA -0.013 4.329 4.340 0.003 0.000 0.228 153 L C 0.631 177.510 176.870 0.015 0.000 1.133 153 L CA 0.352 55.203 54.840 0.018 0.000 0.880 153 L CB -0.105 41.965 42.059 0.017 0.000 1.033 153 L HN 0.093 nan 8.230 nan 0.000 0.450 154 K N 0.353 120.749 120.400 -0.007 0.000 2.290 154 K HA 0.182 4.504 4.320 0.003 0.000 0.250 154 K C 1.045 177.606 176.600 -0.066 0.000 1.092 154 K CA -0.316 55.968 56.287 -0.006 0.000 1.006 154 K CB 1.588 34.087 32.500 -0.000 0.000 1.549 154 K HN -0.115 nan 8.250 nan 0.000 0.436 155 V N 1.553 121.362 119.914 -0.174 0.000 2.380 155 V HA -0.229 3.893 4.120 0.003 0.000 0.251 155 V C 0.973 176.606 176.094 -0.768 0.000 1.063 155 V CA 1.740 63.644 62.300 -0.660 0.000 1.055 155 V CB -0.432 30.908 31.823 -0.805 0.000 0.657 155 V HN 0.583 nan 8.190 nan 0.000 0.455 156 F N -0.010 119.843 119.950 -0.161 0.000 2.772 156 F HA 0.606 5.135 4.527 0.003 0.000 0.302 156 F C 1.322 177.096 175.800 -0.044 0.000 1.136 156 F CA 0.122 58.066 58.000 -0.094 0.000 1.322 156 F CB -0.178 38.772 39.000 -0.084 0.000 0.967 156 F HN 0.224 nan 8.300 nan 0.000 0.513 157 G N 0.000 108.833 108.800 0.055 0.000 5.446 157 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 157 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 157 G CA 0.000 45.126 45.100 0.043 0.000 0.502 157 G HN 0.000 nan 8.290 nan 0.000 0.925