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 1gtq_1_B DATA FIRST_RESID 7 DATA SEQUENCE LRRRARLSRL VSFSASHRLH SPSLSAEENL KVFGKCNNPN GHGHNYKVVV DATA SEQUENCE TIHGEIDPVT GMVMNLTDLK EYMEEAIMKP LDHKNLDLDV PYFADVVSTT DATA SEQUENCE ENVAVYIWEN LQRLLPVGAL YKVKVYETDN NIVVYKGE 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.863 176.870 -0.012 0.000 1.165 7 L CA 0.000 54.833 54.840 -0.011 0.000 0.813 7 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 8 R N 1.269 121.760 120.500 -0.014 0.000 2.531 8 R HA 0.180 nan 4.340 nan 0.000 0.273 8 R C -0.065 176.225 176.300 -0.017 0.000 1.070 8 R CA -0.428 55.664 56.100 -0.014 0.000 1.112 8 R CB 1.049 31.340 30.300 -0.016 0.000 1.049 8 R HN 0.203 8.463 8.270 -0.016 0.000 0.508 9 R N 1.026 121.517 120.500 -0.015 0.000 2.531 9 R HA 0.105 nan 4.340 nan 0.000 0.273 9 R C -0.964 175.324 176.300 -0.021 0.000 1.070 9 R CA -0.154 55.936 56.100 -0.016 0.000 1.112 9 R CB 0.928 31.221 30.300 -0.011 0.000 1.049 9 R HN 0.328 8.590 8.270 -0.012 0.000 0.508 10 R N 1.268 121.752 120.500 -0.026 0.000 2.637 10 R HA 0.802 nan 4.340 nan 0.000 0.291 10 R C -1.120 175.165 176.300 -0.026 0.000 0.963 10 R CA -0.578 55.501 56.100 -0.034 0.000 0.901 10 R CB 2.736 33.003 30.300 -0.055 0.000 1.160 10 R HN 0.197 8.453 8.270 -0.024 0.000 0.457 11 A N 3.995 126.804 122.820 -0.018 0.000 2.569 11 A HA 0.479 nan 4.320 nan 0.000 0.290 11 A C -2.441 175.142 177.584 -0.003 0.000 1.136 11 A CA -0.976 51.053 52.037 -0.014 0.000 0.710 11 A CB 3.505 22.502 19.000 -0.005 0.000 1.303 11 A HN 0.825 8.966 8.150 -0.015 0.000 0.413 12 R N -1.321 119.168 120.500 -0.019 0.000 2.338 12 R HA 0.719 nan 4.340 nan 0.000 0.317 12 R C -1.465 174.846 176.300 0.019 0.000 0.968 12 R CA -0.907 55.182 56.100 -0.018 0.000 0.849 12 R CB 1.619 31.864 30.300 -0.092 0.000 1.128 12 R HN 0.259 8.515 8.270 -0.024 0.000 0.448 13 L N 5.993 127.242 121.223 0.043 0.000 2.313 13 L HA 0.437 nan 4.340 nan 0.000 0.283 13 L C -2.137 174.772 176.870 0.064 0.000 1.013 13 L CA -0.877 53.992 54.840 0.049 0.000 0.816 13 L CB 3.036 45.124 42.059 0.050 0.000 1.236 13 L HN 0.846 8.998 8.230 0.055 0.112 0.419 14 S N 5.711 121.450 115.700 0.064 0.000 2.532 14 S HA 0.720 nan 4.470 nan 0.000 0.301 14 S C -1.899 172.744 174.600 0.071 0.000 1.083 14 S CA -0.718 57.529 58.200 0.078 0.000 1.025 14 S CB 2.305 65.557 63.200 0.087 0.000 1.056 14 S HN 0.297 8.640 8.310 0.055 0.000 0.494 15 R N 5.430 125.977 120.500 0.079 0.000 2.574 15 R HA 0.395 nan 4.340 nan 0.000 0.288 15 R C -2.567 173.784 176.300 0.084 0.000 1.004 15 R CA -0.904 55.239 56.100 0.071 0.000 0.895 15 R CB 3.140 33.479 30.300 0.066 0.000 1.191 15 R HN 0.453 8.777 8.270 0.089 0.000 0.444 16 L N 5.013 126.281 121.223 0.075 0.000 2.309 16 L HA 0.804 nan 4.340 nan 0.000 0.282 16 L C -1.706 175.213 176.870 0.082 0.000 1.036 16 L CA -0.757 54.133 54.840 0.083 0.000 0.806 16 L CB 2.147 44.239 42.059 0.055 0.000 1.220 16 L HN 0.055 8.322 8.230 0.061 0.000 0.429 17 V N 5.692 125.673 119.914 0.111 0.000 3.130 17 V HA 0.465 nan 4.120 nan 0.000 0.310 17 V C -2.222 173.964 176.094 0.153 0.000 1.158 17 V CA -2.130 60.245 62.300 0.125 0.000 1.029 17 V CB 4.390 36.297 31.823 0.139 0.000 1.057 17 V HN 1.094 9.363 8.190 0.132 0.000 0.436 18 S N 1.595 117.391 115.700 0.160 0.000 2.570 18 S HA 0.897 nan 4.470 nan 0.000 0.286 18 S C -1.676 173.075 174.600 0.252 0.000 1.099 18 S CA -1.191 57.094 58.200 0.143 0.000 0.913 18 S CB 2.460 65.691 63.200 0.052 0.000 1.085 18 S HN 0.107 8.507 8.310 0.150 0.000 0.480 19 F N 0.032 120.031 119.950 0.082 0.000 2.654 19 F HA 0.607 nan 4.527 nan 0.000 0.308 19 F C -2.544 173.282 175.800 0.042 0.000 1.108 19 F CA -1.897 56.131 58.000 0.047 0.000 0.957 19 F CB 3.194 42.213 39.000 0.033 0.000 1.309 19 F HN 0.480 8.694 8.300 -0.144 0.000 0.446 20 S N -0.320 115.385 115.700 0.009 0.000 2.475 20 S HA 0.833 nan 4.470 nan 0.000 0.298 20 S C -1.579 173.016 174.600 -0.009 0.000 1.119 20 S CA -2.135 55.987 58.200 -0.130 0.000 1.085 20 S CB 1.755 64.776 63.200 -0.299 0.000 1.028 20 S HN 0.432 9.036 8.310 -0.002 -0.295 0.489 21 A N 3.485 126.355 122.820 0.082 0.000 2.609 21 A HA 0.703 nan 4.320 nan 0.000 0.291 21 A C -2.767 174.853 177.584 0.061 0.000 1.096 21 A CA -0.517 51.596 52.037 0.126 0.000 0.684 21 A CB 3.590 22.754 19.000 0.273 0.000 1.282 21 A HN 0.669 8.854 8.150 0.058 0.000 0.412 22 S N -1.683 114.029 115.700 0.019 0.000 2.607 22 S HA 1.074 nan 4.470 nan 0.000 0.303 22 S C -1.855 172.761 174.600 0.027 0.000 1.086 22 S CA -2.259 55.925 58.200 -0.026 0.000 0.995 22 S CB 2.144 65.324 63.200 -0.033 0.000 1.084 22 S HN 0.244 8.569 8.310 0.025 0.000 0.507 23 H N -0.546 118.361 119.070 -0.271 0.000 2.904 23 H HA 0.629 nan 4.556 nan 0.000 0.290 23 H C -3.283 171.860 175.328 -0.310 0.000 1.437 23 H CA -0.604 55.295 56.048 -0.248 0.000 1.147 23 H CB 3.103 32.746 29.762 -0.198 0.000 1.824 23 H HN 0.896 9.093 8.280 -0.138 0.000 0.505 24 R N -0.174 120.089 120.500 -0.395 0.000 2.548 24 R HA 0.507 nan 4.340 nan 0.000 0.280 24 R C -2.186 173.888 176.300 -0.377 0.000 1.061 24 R CA -1.110 54.779 56.100 -0.352 0.000 0.915 24 R CB 3.895 34.099 30.300 -0.160 0.000 1.210 24 R HN 0.209 8.632 8.270 -0.223 -0.287 0.442 25 L N 5.666 126.629 121.223 -0.434 0.000 2.278 25 L HA 0.236 nan 4.340 nan 0.000 0.287 25 L C -1.272 175.214 176.870 -0.641 0.000 1.072 25 L CA 0.237 54.664 54.840 -0.688 0.000 0.819 25 L CB 0.500 41.975 42.059 -0.972 0.000 1.176 25 L HN 0.491 8.422 8.230 -0.323 0.105 0.435 26 H N 6.141 124.877 119.070 -0.555 0.000 3.163 26 H HA 0.162 nan 4.556 nan 0.000 0.322 26 H C -2.121 173.218 175.328 0.018 0.000 1.047 26 H CA -0.674 55.285 56.048 -0.147 0.000 1.418 26 H CB 2.276 32.002 29.762 -0.061 0.000 2.016 26 H HN 0.231 8.305 8.280 -0.345 0.000 0.454 27 S N 5.715 121.350 115.700 -0.108 0.000 2.429 27 S HA 0.534 nan 4.470 nan 0.000 0.302 27 S C -0.011 174.443 174.600 -0.243 0.000 1.115 27 S CA -3.719 54.452 58.200 -0.048 0.000 1.095 27 S CB 1.736 64.997 63.200 0.102 0.000 0.987 27 S HN 0.495 9.182 8.310 0.039 -0.354 0.474 28 P HA 0.004 nan 4.420 nan 0.000 0.226 28 P C -0.466 176.822 177.300 -0.020 0.000 1.153 28 P CA 1.047 64.143 63.100 -0.006 0.000 0.777 28 P CB 0.184 31.932 31.700 0.080 0.000 0.794 29 S N -1.400 114.285 115.700 -0.025 0.000 2.743 29 S HA 0.008 nan 4.470 nan 0.000 0.230 29 S C -0.652 173.931 174.600 -0.028 0.000 0.950 29 S CA 1.162 59.354 58.200 -0.014 0.000 0.976 29 S CB 0.349 63.548 63.200 -0.003 0.000 0.779 29 S HN -0.437 7.807 8.310 -0.022 0.053 0.487 30 L N -0.471 120.720 121.223 -0.053 0.000 2.415 30 L HA 0.270 nan 4.340 nan 0.000 0.256 30 L C -1.572 175.271 176.870 -0.046 0.000 1.010 30 L CA -1.264 53.543 54.840 -0.055 0.000 0.826 30 L CB 3.998 46.014 42.059 -0.071 0.000 1.405 30 L HN -0.771 7.304 8.230 -0.080 0.107 0.410 31 S N -0.204 115.482 115.700 -0.023 0.000 2.593 31 S HA 0.102 nan 4.470 nan 0.000 0.269 31 S C 1.139 175.754 174.600 0.024 0.000 1.334 31 S CA -0.503 57.700 58.200 0.005 0.000 1.015 31 S CB 2.557 65.759 63.200 0.004 0.000 0.912 31 S HN 0.493 9.192 8.310 -0.028 -0.406 0.541 32 A N 2.859 125.718 122.820 0.066 0.000 2.024 32 A HA -0.228 nan 4.320 nan 0.000 0.220 32 A C 2.061 179.689 177.584 0.073 0.000 1.164 32 A CA 3.254 55.357 52.037 0.110 0.000 0.643 32 A CB -0.721 18.342 19.000 0.104 0.000 0.806 32 A HN 0.764 8.951 8.150 0.062 0.000 0.451 33 E N -1.900 118.324 120.200 0.039 0.000 2.046 33 E HA -0.271 nan 4.350 nan 0.000 0.190 33 E C 2.600 179.203 176.600 0.005 0.000 0.982 33 E CA 3.340 59.753 56.400 0.022 0.000 0.800 33 E CB -0.494 29.212 29.700 0.011 0.000 0.756 33 E HN 0.442 8.790 8.360 0.032 0.031 0.449 34 E N 0.238 120.431 120.200 -0.012 0.000 2.051 34 E HA -0.396 nan 4.350 nan 0.000 0.192 34 E C 2.449 179.011 176.600 -0.064 0.000 0.991 34 E CA 2.975 59.347 56.400 -0.047 0.000 0.799 34 E CB -0.191 29.473 29.700 -0.060 0.000 0.748 34 E HN -0.220 8.067 8.360 -0.007 0.068 0.449 35 N N 0.099 118.789 118.700 -0.016 0.000 2.037 35 N HA -0.340 nan 4.740 nan 0.000 0.196 35 N C 2.237 177.822 175.510 0.125 0.000 1.034 35 N CA 3.408 56.504 53.050 0.075 0.000 0.861 35 N CB -0.065 38.511 38.487 0.147 0.000 1.039 35 N HN 0.131 8.507 8.380 -0.007 0.000 0.427 36 L N -1.219 120.069 121.223 0.109 0.000 2.127 36 L HA -0.271 nan 4.340 nan 0.000 0.211 36 L C 1.889 178.781 176.870 0.037 0.000 1.089 36 L CA 3.397 58.293 54.840 0.093 0.000 0.757 36 L CB -0.215 41.885 42.059 0.067 0.000 0.899 36 L HN -0.455 7.835 8.230 0.100 0.000 0.434 37 K N -1.629 118.763 120.400 -0.013 0.000 2.062 37 K HA -0.228 nan 4.320 nan 0.000 0.205 37 K C 1.390 177.928 176.600 -0.104 0.000 1.051 37 K CA 2.677 58.935 56.287 -0.048 0.000 0.941 37 K CB -0.073 32.394 32.500 -0.056 0.000 0.719 37 K HN -0.700 7.431 8.250 -0.013 0.111 0.440 38 V N -1.135 118.648 119.914 -0.218 0.000 2.323 38 V HA -0.245 nan 4.120 nan 0.000 0.244 38 V C 2.078 177.938 176.094 -0.390 0.000 1.041 38 V CA 3.260 65.305 62.300 -0.425 0.000 1.025 38 V CB 0.142 31.467 31.823 -0.830 0.000 0.656 38 V HN 0.134 8.095 8.190 -0.204 0.106 0.451 39 F N -3.922 116.031 119.950 0.006 0.000 2.656 39 F HA 0.210 nan 4.527 nan 0.000 0.291 39 F C 0.990 176.789 175.800 -0.001 0.000 1.122 39 F CA 0.240 58.246 58.000 0.011 0.000 1.427 39 F CB 0.138 39.152 39.000 0.025 0.000 1.125 39 F HN 0.359 8.566 8.300 -0.155 0.000 0.583 40 G N -0.332 108.559 108.800 0.151 0.000 2.629 40 G HA2 -0.545 nan 3.960 nan 0.000 0.313 40 G HA3 -0.545 nan 3.960 nan 0.000 0.313 40 G C 1.184 176.123 174.900 0.065 0.000 1.217 40 G CA 1.533 46.680 45.100 0.079 0.000 0.994 40 G HN -0.313 7.937 8.290 0.123 0.113 0.549 41 K N 3.814 124.224 120.400 0.016 0.000 2.147 41 K HA -0.171 nan 4.320 nan 0.000 0.205 41 K C 2.251 178.794 176.600 -0.095 0.000 1.049 41 K CA 2.595 58.858 56.287 -0.041 0.000 0.936 41 K CB -0.093 32.363 32.500 -0.074 0.000 0.722 41 K HN 0.185 8.443 8.250 0.014 0.000 0.446 42 C N -1.999 117.256 119.300 -0.075 0.000 2.491 42 C HA -0.093 nan 4.460 nan 0.000 0.277 42 C C 0.751 175.739 174.990 -0.003 0.000 1.455 42 C CA 1.913 60.865 59.018 -0.110 0.000 1.758 42 C CB -2.164 25.573 27.740 -0.006 0.000 1.745 42 C HN -0.191 8.013 8.230 0.004 0.028 0.558 43 N N 0.182 118.913 118.700 0.052 0.000 2.398 43 N HA -0.092 nan 4.740 nan 0.000 0.188 43 N C -1.057 174.479 175.510 0.044 0.000 1.122 43 N CA 0.218 53.318 53.050 0.083 0.000 0.866 43 N CB 0.471 39.079 38.487 0.203 0.000 0.970 43 N HN -0.173 8.065 8.380 0.071 0.185 0.462 44 N N 4.187 122.904 118.700 0.028 0.000 2.236 44 N HA -0.087 nan 4.740 nan 0.000 0.274 44 N C -0.250 175.260 175.510 -0.001 0.000 1.339 44 N CA -0.802 52.258 53.050 0.017 0.000 0.845 44 N CB 0.288 38.789 38.487 0.023 0.000 1.091 44 N HN -0.450 7.777 8.380 0.015 0.162 0.489 45 P HA -0.281 nan 4.420 nan 0.000 0.218 45 P C -0.044 177.226 177.300 -0.050 0.000 1.154 45 P CA 2.576 65.644 63.100 -0.054 0.000 0.872 45 P CB -0.078 31.596 31.700 -0.044 0.000 0.790 46 N N -3.003 115.681 118.700 -0.027 0.000 2.398 46 N HA -0.121 nan 4.740 nan 0.000 0.188 46 N C 0.442 175.938 175.510 -0.023 0.000 1.122 46 N CA -0.056 52.980 53.050 -0.024 0.000 0.866 46 N CB 0.549 39.027 38.487 -0.015 0.000 0.970 46 N HN -0.314 8.048 8.380 -0.016 0.008 0.462 47 G N -0.542 108.250 108.800 -0.013 0.000 2.725 47 G HA2 -0.387 nan 3.960 nan 0.000 0.220 47 G HA3 -0.387 nan 3.960 nan 0.000 0.220 47 G C -1.868 173.060 174.900 0.046 0.000 1.357 47 G CA 0.047 45.133 45.100 -0.023 0.000 0.866 47 G HN -0.076 8.007 8.290 -0.006 0.203 0.548 48 H N -3.598 115.423 119.070 -0.083 0.000 2.950 48 H HA 0.375 nan 4.556 nan 0.000 0.272 48 H C -2.196 173.055 175.328 -0.130 0.000 1.495 48 H CA -1.243 54.736 56.048 -0.115 0.000 1.183 48 H CB 2.236 31.912 29.762 -0.144 0.000 1.867 48 H HN 0.515 8.551 8.280 -0.408 0.000 0.597 49 G N -3.504 105.104 108.800 -0.320 0.000 2.649 49 G HA2 0.507 nan 3.960 nan 0.000 0.290 49 G HA3 0.507 nan 3.960 nan 0.000 0.290 49 G C -1.907 172.601 174.900 -0.652 0.000 1.426 49 G CA 0.311 45.164 45.100 -0.411 0.000 0.794 49 G HN 0.044 8.227 8.290 -0.177 0.000 0.483 50 H N -2.622 116.316 119.070 -0.221 0.000 2.980 50 H HA 0.255 nan 4.556 nan 0.000 0.367 50 H C -1.399 173.682 175.328 -0.411 0.000 1.206 50 H CA -0.814 54.986 56.048 -0.412 0.000 1.126 50 H CB 4.192 33.417 29.762 -0.896 0.000 1.838 50 H HN 0.576 8.743 8.280 -0.189 0.000 0.552 51 N N 0.703 119.269 118.700 -0.223 0.000 2.462 51 N HA 0.288 nan 4.740 nan 0.000 0.242 51 N C -0.890 174.437 175.510 -0.305 0.000 1.010 51 N CA -0.581 52.345 53.050 -0.207 0.000 0.939 51 N CB 0.173 38.585 38.487 -0.124 0.000 1.127 51 N HN 0.269 8.546 8.380 -0.171 0.000 0.509 52 Y N 4.382 124.374 120.300 -0.514 0.000 2.299 52 Y HA -0.051 nan 4.550 nan 0.000 0.326 52 Y C -1.036 174.658 175.900 -0.344 0.000 1.164 52 Y CA 0.058 57.839 58.100 -0.532 0.000 1.234 52 Y CB 1.727 39.556 38.460 -1.051 0.000 1.219 52 Y HN 0.896 8.925 8.280 -0.418 0.000 0.497 53 K N 1.485 121.918 120.400 0.055 0.000 2.274 53 K HA 0.689 nan 4.320 nan 0.000 0.262 53 K C -1.823 174.934 176.600 0.262 0.000 0.961 53 K CA -0.809 55.530 56.287 0.087 0.000 0.833 53 K CB 2.298 34.747 32.500 -0.085 0.000 1.102 53 K HN 0.115 8.442 8.250 0.128 0.000 0.436 54 V N 5.023 125.085 119.914 0.248 0.000 2.487 54 V HA 0.743 nan 4.120 nan 0.000 0.298 54 V C -1.522 174.707 176.094 0.225 0.000 1.028 54 V CA -1.170 61.295 62.300 0.276 0.000 0.860 54 V CB 2.545 34.548 31.823 0.300 0.000 0.991 54 V HN 0.867 9.072 8.190 0.203 0.107 0.427 55 V N 7.418 127.472 119.914 0.233 0.000 2.384 55 V HA 0.644 nan 4.120 nan 0.000 0.287 55 V C -1.393 174.798 176.094 0.162 0.000 1.020 55 V CA -1.152 61.261 62.300 0.189 0.000 0.850 55 V CB 1.329 33.280 31.823 0.214 0.000 0.987 55 V HN 0.904 9.137 8.190 0.255 0.109 0.436 56 V N 9.211 129.206 119.914 0.134 0.000 2.417 56 V HA 0.611 nan 4.120 nan 0.000 0.291 56 V C -1.147 175.012 176.094 0.108 0.000 1.024 56 V CA -1.157 61.211 62.300 0.115 0.000 0.861 56 V CB 2.282 34.157 31.823 0.087 0.000 0.985 56 V HN 0.638 8.903 8.190 0.125 0.000 0.436 57 T N 9.548 124.174 114.554 0.120 0.000 2.807 57 T HA 0.753 nan 4.350 nan 0.000 0.279 57 T C -1.844 172.925 174.700 0.114 0.000 0.993 57 T CA -0.835 61.346 62.100 0.134 0.000 0.970 57 T CB 1.162 70.156 68.868 0.211 0.000 0.950 57 T HN 0.577 8.893 8.240 0.127 0.000 0.441 58 I N 5.182 125.809 120.570 0.095 0.000 2.648 58 I HA 0.791 nan 4.170 nan 0.000 0.304 58 I C -1.925 174.280 176.117 0.147 0.000 1.009 58 I CA -2.509 58.854 61.300 0.105 0.000 1.114 58 I CB 3.553 41.606 38.000 0.088 0.000 1.293 58 I HN 1.020 9.176 8.210 0.091 0.108 0.449 59 H N 2.663 121.748 119.070 0.026 0.000 2.851 59 H HA 0.870 nan 4.556 nan 0.000 0.372 59 H C -1.045 174.271 175.328 -0.020 0.000 1.158 59 H CA -3.015 53.013 56.048 -0.033 0.000 1.159 59 H CB 3.430 33.115 29.762 -0.129 0.000 1.757 59 H HN 0.738 9.278 8.280 0.433 0.000 0.546 60 G N 1.141 109.945 108.800 0.007 0.000 2.325 60 G HA2 0.116 nan 3.960 nan 0.000 0.295 60 G HA3 0.116 nan 3.960 nan 0.000 0.295 60 G C -3.080 171.792 174.900 -0.047 0.000 1.274 60 G CA 0.126 45.184 45.100 -0.070 0.000 0.857 60 G HN 0.112 8.424 8.290 0.038 0.000 0.499 61 E N -0.334 119.840 120.200 -0.042 0.000 2.331 61 E HA 0.419 nan 4.350 nan 0.000 0.272 61 E C -0.294 176.298 176.600 -0.014 0.000 1.036 61 E CA -0.533 55.849 56.400 -0.029 0.000 0.864 61 E CB 1.156 30.839 29.700 -0.029 0.000 1.035 61 E HN 0.129 8.463 8.360 -0.044 0.000 0.408 62 I N 3.979 124.543 120.570 -0.011 0.000 2.379 62 I HA -0.271 nan 4.170 nan 0.000 0.290 62 I C -0.598 175.516 176.117 -0.004 0.000 1.063 62 I CA 0.118 61.415 61.300 -0.004 0.000 1.351 62 I CB -0.001 37.997 38.000 -0.004 0.000 1.410 62 I HN 0.592 8.689 8.210 -0.014 0.105 0.505 63 D N 8.836 129.235 120.400 -0.001 0.000 2.458 63 D HA -0.009 nan 4.640 nan 0.000 0.243 63 D C 0.480 176.779 176.300 -0.002 0.000 1.146 63 D CA -0.775 53.224 54.000 -0.002 0.000 0.877 63 D CB 2.014 42.815 40.800 0.001 0.000 1.176 63 D HN -0.063 8.199 8.370 0.002 0.110 0.461 64 P HA -0.167 nan 4.420 nan 0.000 0.220 64 P C 0.156 177.455 177.300 -0.002 0.000 1.148 64 P CA 1.805 64.903 63.100 -0.003 0.000 0.803 64 P CB 0.101 31.799 31.700 -0.004 0.000 0.782 65 V N -4.384 115.529 119.914 -0.002 0.000 2.788 65 V HA 0.084 nan 4.120 nan 0.000 0.241 65 V C 1.844 177.938 176.094 -0.001 0.000 1.083 65 V CA 1.607 63.906 62.300 -0.001 0.000 1.103 65 V CB 0.766 32.588 31.823 -0.002 0.000 0.800 65 V HN 0.223 8.709 8.190 -0.002 -0.296 0.476 66 T N 0.242 114.796 114.554 -0.000 0.000 3.014 66 T HA 0.096 nan 4.350 nan 0.000 0.263 66 T C 1.015 175.716 174.700 0.001 0.000 1.078 66 T CA 1.454 63.554 62.100 0.000 0.000 1.135 66 T CB 0.492 69.360 68.868 0.001 0.000 0.895 66 T HN 0.037 8.616 8.240 -0.000 -0.339 0.480 67 G N 0.744 109.545 108.800 0.001 0.000 2.155 67 G HA2 -0.402 nan 3.960 nan 0.000 0.257 67 G HA3 -0.402 nan 3.960 nan 0.000 0.257 67 G C -1.307 173.595 174.900 0.004 0.000 0.983 67 G CA 0.680 45.781 45.100 0.002 0.000 0.676 67 G HN -0.014 8.181 8.290 0.001 0.095 0.528 68 M N -2.068 117.535 119.600 0.006 0.000 2.508 68 M HA 0.201 nan 4.480 nan 0.000 0.327 68 M C 0.213 176.520 176.300 0.012 0.000 1.160 68 M CA -1.491 53.815 55.300 0.010 0.000 0.980 68 M CB 2.520 35.126 32.600 0.010 0.000 1.693 68 M HN -0.881 7.371 8.290 0.005 0.041 0.452 69 V N 2.226 122.151 119.914 0.018 0.000 2.488 69 V HA -0.166 nan 4.120 nan 0.000 0.246 69 V C 0.217 176.329 176.094 0.031 0.000 1.046 69 V CA 2.182 64.495 62.300 0.022 0.000 1.053 69 V CB 0.296 32.137 31.823 0.030 0.000 0.679 69 V HN 0.451 8.652 8.190 0.019 0.000 0.458 70 M N -3.195 116.427 119.600 0.036 0.000 2.471 70 M HA 0.150 nan 4.480 nan 0.000 0.284 70 M C -2.097 174.223 176.300 0.033 0.000 1.203 70 M CA -0.606 54.722 55.300 0.047 0.000 0.915 70 M CB 3.223 35.869 32.600 0.076 0.000 1.734 70 M HN -0.796 7.513 8.290 0.032 0.000 0.485 71 N N 3.065 121.778 118.700 0.022 0.000 2.475 71 N HA 0.024 nan 4.740 nan 0.000 0.267 71 N C 1.209 176.716 175.510 -0.005 0.000 1.169 71 N CA -0.143 52.908 53.050 0.002 0.000 0.947 71 N CB 0.622 39.100 38.487 -0.014 0.000 1.061 71 N HN 0.413 8.810 8.380 0.028 0.000 0.466 72 L N 5.719 126.940 121.223 -0.003 0.000 2.129 72 L HA -0.305 nan 4.340 nan 0.000 0.212 72 L C 2.049 178.903 176.870 -0.027 0.000 1.087 72 L CA 2.770 57.608 54.840 -0.003 0.000 0.757 72 L CB -1.054 41.006 42.059 0.002 0.000 0.896 72 L HN 0.638 8.868 8.230 -0.000 0.000 0.434 73 T N 1.906 116.433 114.554 -0.046 0.000 2.777 73 T HA -0.307 nan 4.350 nan 0.000 0.266 73 T C 1.835 176.450 174.700 -0.141 0.000 1.040 73 T CA 5.343 67.399 62.100 -0.073 0.000 1.141 73 T CB -0.653 68.176 68.868 -0.065 0.000 0.868 73 T HN 0.586 9.139 8.240 -0.037 -0.336 0.444 74 D N 2.609 122.903 120.400 -0.176 0.000 2.097 74 D HA -0.159 nan 4.640 nan 0.000 0.197 74 D C 1.904 177.941 176.300 -0.438 0.000 0.984 74 D CA 3.239 57.008 54.000 -0.386 0.000 0.826 74 D CB -0.554 40.077 40.800 -0.281 0.000 0.973 74 D HN -0.614 7.824 8.370 -0.114 -0.136 0.460 75 L N 0.080 121.241 121.223 -0.104 0.000 2.012 75 L HA -0.344 nan 4.340 nan 0.000 0.210 75 L C 1.421 178.305 176.870 0.023 0.000 1.073 75 L CA 3.033 57.916 54.840 0.071 0.000 0.748 75 L CB -0.213 41.902 42.059 0.093 0.000 0.891 75 L HN -0.098 8.098 8.230 -0.057 0.000 0.431 76 K N -1.460 118.924 120.400 -0.027 0.000 2.020 76 K HA -0.492 nan 4.320 nan 0.000 0.212 76 K C 2.359 178.939 176.600 -0.033 0.000 1.050 76 K CA 4.057 60.335 56.287 -0.015 0.000 0.929 76 K CB -0.323 32.162 32.500 -0.026 0.000 0.714 76 K HN 0.257 8.367 8.250 -0.040 0.116 0.443 77 E N -0.815 119.317 120.200 -0.115 0.000 2.077 77 E HA -0.343 nan 4.350 nan 0.000 0.193 77 E C 2.700 179.268 176.600 -0.053 0.000 0.989 77 E CA 3.122 59.447 56.400 -0.125 0.000 0.800 77 E CB -0.103 29.468 29.700 -0.216 0.000 0.746 77 E HN -0.289 7.974 8.360 -0.161 0.000 0.452 78 Y N -0.971 119.316 120.300 -0.021 0.000 2.165 78 Y HA -0.345 nan 4.550 nan 0.000 0.286 78 Y C 2.554 178.431 175.900 -0.038 0.000 1.155 78 Y CA 2.309 60.388 58.100 -0.036 0.000 1.164 78 Y CB -0.624 37.811 38.460 -0.042 0.000 0.978 78 Y HN 0.061 8.165 8.280 -0.293 0.000 0.513 79 M N -1.592 118.091 119.600 0.139 0.000 2.229 79 M HA -0.442 nan 4.480 nan 0.000 0.264 79 M C 2.310 178.635 176.300 0.042 0.000 1.063 79 M CA 4.021 59.365 55.300 0.074 0.000 1.114 79 M CB -0.141 32.504 32.600 0.075 0.000 1.387 79 M HN 0.040 8.414 8.290 0.140 0.000 0.420 80 E N -0.540 119.682 120.200 0.036 0.000 2.051 80 E HA -0.353 nan 4.350 nan 0.000 0.192 80 E C 2.335 178.943 176.600 0.013 0.000 0.991 80 E CA 3.444 59.857 56.400 0.020 0.000 0.799 80 E CB -0.558 29.149 29.700 0.011 0.000 0.748 80 E HN -0.126 8.175 8.360 0.036 0.080 0.449 81 E N -1.210 119.003 120.200 0.023 0.000 2.072 81 E HA -0.195 nan 4.350 nan 0.000 0.191 81 E C 1.351 177.946 176.600 -0.009 0.000 0.985 81 E CA 2.280 58.690 56.400 0.015 0.000 0.801 81 E CB 0.149 29.871 29.700 0.036 0.000 0.750 81 E HN -0.220 8.162 8.360 0.037 0.000 0.452 82 A N -2.895 119.916 122.820 -0.016 0.000 2.169 82 A HA -0.021 nan 4.320 nan 0.000 0.212 82 A C 0.559 178.092 177.584 -0.085 0.000 1.153 82 A CA 1.936 53.929 52.037 -0.074 0.000 0.756 82 A CB 0.838 19.781 19.000 -0.094 0.000 0.813 82 A HN 0.001 8.161 8.150 0.016 0.000 0.471 83 I N -5.276 115.254 120.570 -0.066 0.000 3.814 83 I HA -0.046 nan 4.170 nan 0.000 0.264 83 I C 1.290 177.286 176.117 -0.202 0.000 1.145 83 I CA 1.266 62.484 61.300 -0.135 0.000 1.375 83 I CB 1.476 39.426 38.000 -0.083 0.000 1.638 83 I HN -0.495 7.692 8.210 -0.039 0.000 0.432 84 M N 0.213 119.757 119.600 -0.093 0.000 2.065 84 M HA -0.388 nan 4.480 nan 0.000 0.259 84 M C 2.370 178.645 176.300 -0.042 0.000 1.071 84 M CA 2.058 57.328 55.300 -0.049 0.000 1.109 84 M CB -1.263 31.351 32.600 0.024 0.000 1.313 84 M HN -0.593 7.672 8.290 -0.041 0.000 0.408 85 K N 0.100 120.488 120.400 -0.021 0.000 2.001 85 K HA -0.287 nan 4.320 nan 0.000 0.214 85 K C -1.024 175.571 176.600 -0.008 0.000 1.050 85 K CA 5.237 61.521 56.287 -0.004 0.000 0.934 85 K CB -1.392 31.109 32.500 0.002 0.000 0.718 85 K HN 0.051 8.291 8.250 -0.016 0.000 0.443 86 P HA -0.076 nan 4.420 nan 0.000 0.227 86 P C 0.273 177.538 177.300 -0.058 0.000 1.161 86 P CA 1.897 65.002 63.100 0.007 0.000 0.788 86 P CB -0.026 31.733 31.700 0.099 0.000 0.822 87 L N -4.477 116.639 121.223 -0.178 0.000 2.577 87 L HA 0.193 nan 4.340 nan 0.000 0.225 87 L C -0.286 176.462 176.870 -0.203 0.000 1.053 87 L CA 0.150 54.785 54.840 -0.342 0.000 0.866 87 L CB 1.106 42.636 42.059 -0.882 0.000 1.132 87 L HN -0.361 7.754 8.230 -0.193 0.000 0.486 88 D N -1.427 118.914 120.400 -0.099 0.000 2.417 88 D HA -0.130 nan 4.640 nan 0.000 0.250 88 D C 0.040 176.454 176.300 0.191 0.000 1.166 88 D CA 1.602 55.682 54.000 0.134 0.000 0.881 88 D CB 0.500 41.420 40.800 0.200 0.000 1.164 88 D HN -0.273 7.917 8.370 -0.123 0.106 0.467 89 H N 1.139 120.295 119.070 0.142 0.000 2.791 89 H HA -0.450 nan 4.556 nan 0.000 0.302 89 H C -0.909 174.455 175.328 0.060 0.000 1.198 89 H CA 1.573 57.674 56.048 0.089 0.000 1.145 89 H CB -1.944 27.856 29.762 0.063 0.000 1.385 89 H HN 0.629 8.765 8.280 -0.080 0.096 0.409 90 K N -2.866 117.586 120.400 0.087 0.000 2.352 90 K HA 0.476 nan 4.320 nan 0.000 0.240 90 K C -1.883 174.734 176.600 0.029 0.000 1.017 90 K CA -2.113 54.206 56.287 0.053 0.000 0.851 90 K CB 3.244 35.757 32.500 0.022 0.000 1.261 90 K HN -0.638 7.644 8.250 0.077 0.014 0.451 91 N N 0.852 119.561 118.700 0.015 0.000 2.469 91 N HA 0.442 nan 4.740 nan 0.000 0.253 91 N C 1.407 176.907 175.510 -0.017 0.000 0.970 91 N CA -1.380 51.670 53.050 0.001 0.000 0.940 91 N CB 0.925 39.414 38.487 0.005 0.000 1.128 91 N HN 0.221 8.939 8.380 0.020 -0.326 0.503 92 L N 4.762 125.946 121.223 -0.066 0.000 1.990 92 L HA -0.458 nan 4.340 nan 0.000 0.213 92 L C 1.456 178.303 176.870 -0.038 0.000 1.072 92 L CA 3.872 58.615 54.840 -0.162 0.000 0.755 92 L CB -0.340 41.458 42.059 -0.436 0.000 0.889 92 L HN 0.963 9.160 8.230 -0.055 0.000 0.432 93 D N -2.629 117.764 120.400 -0.011 0.000 2.312 93 D HA -0.196 nan 4.640 nan 0.000 0.211 93 D C 0.982 177.322 176.300 0.067 0.000 0.964 93 D CA 2.712 56.751 54.000 0.065 0.000 0.877 93 D CB -0.029 40.790 40.800 0.031 0.000 0.924 93 D HN -0.455 8.000 8.370 -0.028 -0.102 0.515 94 L N -1.737 119.510 121.223 0.040 0.000 2.609 94 L HA 0.079 nan 4.340 nan 0.000 0.230 94 L C 1.095 177.988 176.870 0.039 0.000 1.064 94 L CA 1.646 56.507 54.840 0.034 0.000 0.873 94 L CB 1.478 43.547 42.059 0.017 0.000 1.139 94 L HN -0.702 7.541 8.230 0.025 0.002 0.490 95 D N -2.227 118.196 120.400 0.039 0.000 2.389 95 D HA 0.004 nan 4.640 nan 0.000 0.206 95 D C -0.731 175.599 176.300 0.050 0.000 1.055 95 D CA 1.228 55.251 54.000 0.038 0.000 0.856 95 D CB 1.787 42.605 40.800 0.030 0.000 0.957 95 D HN 0.125 8.415 8.370 0.035 0.101 0.509 96 V N -0.815 119.144 119.914 0.076 0.000 2.407 96 V HA 0.607 nan 4.120 nan 0.000 0.291 96 V C -1.906 174.259 176.094 0.119 0.000 1.018 96 V CA -3.746 58.609 62.300 0.092 0.000 0.842 96 V CB 2.002 33.861 31.823 0.059 0.000 0.996 96 V HN -0.756 7.488 8.190 0.091 0.000 0.426 97 P HA -0.247 nan 4.420 nan 0.000 0.218 97 P C 0.553 177.880 177.300 0.046 0.000 1.154 97 P CA 2.848 65.990 63.100 0.069 0.000 0.872 97 P CB 0.156 31.897 31.700 0.068 0.000 0.790 98 Y N -1.755 118.479 120.300 -0.111 0.000 2.151 98 Y HA -0.302 nan 4.550 nan 0.000 0.284 98 Y C 1.357 176.985 175.900 -0.454 0.000 1.166 98 Y CA 2.529 60.454 58.100 -0.292 0.000 1.163 98 Y CB -0.021 38.206 38.460 -0.390 0.000 0.974 98 Y HN -0.122 8.249 8.280 0.177 0.016 0.511 99 F N -5.559 114.453 119.950 0.104 0.000 2.773 99 F HA -0.091 nan 4.527 nan 0.000 0.304 99 F C -0.099 175.695 175.800 -0.009 0.000 1.129 99 F CA -0.005 58.018 58.000 0.038 0.000 1.378 99 F CB -0.827 38.193 39.000 0.033 0.000 1.095 99 F HN -0.671 7.692 8.300 0.132 0.017 0.565 100 A N -1.305 121.553 122.820 0.064 0.000 1.969 100 A HA -0.190 nan 4.320 nan 0.000 0.218 100 A C 0.782 178.375 177.584 0.015 0.000 1.169 100 A CA 2.119 54.182 52.037 0.043 0.000 0.635 100 A CB 0.001 19.010 19.000 0.015 0.000 0.810 100 A HN -0.144 7.827 8.150 0.013 0.187 0.445 101 D N -5.883 114.489 120.400 -0.047 0.000 2.449 101 D HA 0.178 nan 4.640 nan 0.000 0.210 101 D C -0.583 175.689 176.300 -0.048 0.000 1.094 101 D CA 0.426 54.392 54.000 -0.056 0.000 0.846 101 D CB 2.064 42.798 40.800 -0.109 0.000 1.003 101 D HN -0.164 8.118 8.370 -0.110 0.022 0.504 102 V N 0.316 120.203 119.914 -0.044 0.000 2.513 102 V HA 0.068 nan 4.120 nan 0.000 0.299 102 V C -0.482 175.750 176.094 0.231 0.000 1.035 102 V CA -0.861 61.459 62.300 0.033 0.000 0.889 102 V CB 2.119 33.869 31.823 -0.121 0.000 0.988 102 V HN -0.743 7.302 8.190 -0.052 0.113 0.440 103 V N 3.787 123.816 119.914 0.190 0.000 2.585 103 V HA 0.052 nan 4.120 nan 0.000 0.296 103 V C 1.444 177.686 176.094 0.247 0.000 1.035 103 V CA 0.364 62.760 62.300 0.160 0.000 1.084 103 V CB -0.040 31.853 31.823 0.117 0.000 0.953 103 V HN 0.265 8.542 8.190 0.144 0.000 0.483 104 S N 7.046 122.828 115.700 0.137 0.000 3.227 104 S HA 0.026 nan 4.470 nan 0.000 0.249 104 S C -0.088 174.564 174.600 0.087 0.000 1.322 104 S CA -0.247 57.927 58.200 -0.043 0.000 1.253 104 S CB -2.101 60.949 63.200 -0.250 0.000 1.076 104 S HN 0.599 8.949 8.310 0.066 0.000 0.471 105 T N -1.288 113.352 114.554 0.142 0.000 2.828 105 T HA 0.105 nan 4.350 nan 0.000 0.290 105 T C 1.134 175.907 174.700 0.121 0.000 1.019 105 T CA -0.303 61.894 62.100 0.161 0.000 1.031 105 T CB 1.608 70.574 68.868 0.162 0.000 1.001 105 T HN -0.437 7.826 8.240 0.175 0.082 0.531 106 T N 1.972 116.597 114.554 0.119 0.000 2.881 106 T HA -0.185 nan 4.350 nan 0.000 0.270 106 T C 2.139 176.890 174.700 0.085 0.000 1.068 106 T CA 3.887 66.047 62.100 0.101 0.000 1.131 106 T CB -0.382 68.540 68.868 0.090 0.000 0.871 106 T HN 0.345 8.665 8.240 0.133 0.000 0.479 107 E N 1.156 121.405 120.200 0.081 0.000 2.072 107 E HA -0.235 nan 4.350 nan 0.000 0.191 107 E C 2.405 179.029 176.600 0.041 0.000 0.985 107 E CA 3.898 60.327 56.400 0.047 0.000 0.801 107 E CB -0.504 29.222 29.700 0.044 0.000 0.750 107 E HN 0.451 8.831 8.360 0.096 0.037 0.452 108 N N -0.362 118.418 118.700 0.132 0.000 2.354 108 N HA -0.107 nan 4.740 nan 0.000 0.179 108 N C 2.344 178.055 175.510 0.335 0.000 1.021 108 N CA 2.640 55.837 53.050 0.244 0.000 0.887 108 N CB 0.084 38.807 38.487 0.394 0.000 0.974 108 N HN -0.666 7.725 8.380 0.149 0.078 0.437 109 V N 0.908 120.969 119.914 0.245 0.000 2.358 109 V HA -0.352 nan 4.120 nan 0.000 0.246 109 V C 1.354 177.559 176.094 0.186 0.000 1.047 109 V CA 4.555 66.975 62.300 0.201 0.000 1.035 109 V CB -1.016 30.770 31.823 -0.061 0.000 0.658 109 V HN 0.262 8.478 8.190 0.167 0.074 0.452 110 A N -1.019 121.874 122.820 0.123 0.000 1.902 110 A HA -0.287 nan 4.320 nan 0.000 0.217 110 A C 2.068 179.707 177.584 0.091 0.000 1.181 110 A CA 3.603 55.717 52.037 0.128 0.000 0.623 110 A CB -0.816 18.250 19.000 0.109 0.000 0.818 110 A HN -0.011 8.199 8.150 0.100 0.000 0.443 111 V N -0.070 119.785 119.914 -0.099 0.000 2.295 111 V HA -0.414 nan 4.120 nan 0.000 0.246 111 V C 1.215 177.302 176.094 -0.013 0.000 1.049 111 V CA 4.610 66.763 62.300 -0.245 0.000 1.024 111 V CB -1.049 30.566 31.823 -0.346 0.000 0.648 111 V HN -0.334 7.801 8.190 -0.092 0.000 0.447 112 Y N 0.641 120.823 120.300 -0.197 0.000 2.081 112 Y HA -0.537 nan 4.550 nan 0.000 0.280 112 Y C 1.625 177.394 175.900 -0.217 0.000 1.163 112 Y CA 3.912 61.716 58.100 -0.492 0.000 1.135 112 Y CB 0.016 38.078 38.460 -0.664 0.000 0.970 112 Y HN -0.168 8.067 8.280 0.104 0.107 0.498 113 I N -2.196 118.343 120.570 -0.052 0.000 2.208 113 I HA -0.617 nan 4.170 nan 0.000 0.245 113 I C 1.613 177.700 176.117 -0.049 0.000 1.097 113 I CA 4.159 65.413 61.300 -0.076 0.000 1.363 113 I CB -0.293 37.765 38.000 0.097 0.000 1.051 113 I HN -0.073 8.242 8.210 0.176 0.000 0.413 114 W N 0.009 121.269 121.300 -0.066 0.000 2.333 114 W HA -0.500 nan 4.660 nan 0.000 0.316 114 W C 1.584 178.061 176.519 -0.070 0.000 1.215 114 W CA 3.814 61.163 57.345 0.006 0.000 1.278 114 W CB 0.089 29.680 29.460 0.219 0.000 1.154 114 W HN -0.192 8.163 8.180 0.292 0.000 0.486 115 E N -2.226 118.019 120.200 0.075 0.000 2.051 115 E HA -0.473 nan 4.350 nan 0.000 0.192 115 E C 2.736 179.198 176.600 -0.230 0.000 0.991 115 E CA 2.972 59.341 56.400 -0.052 0.000 0.799 115 E CB -1.062 28.619 29.700 -0.031 0.000 0.748 115 E HN -0.162 8.294 8.360 0.160 0.000 0.449 116 N N 0.253 118.734 118.700 -0.364 0.000 2.069 116 N HA -0.273 nan 4.740 nan 0.000 0.191 116 N C 2.737 178.082 175.510 -0.275 0.000 1.031 116 N CA 2.866 55.699 53.050 -0.362 0.000 0.852 116 N CB -0.198 38.004 38.487 -0.476 0.000 1.018 116 N HN -0.190 7.910 8.380 -0.466 0.000 0.423 117 L N -0.059 120.990 121.223 -0.290 0.000 2.046 117 L HA -0.392 nan 4.340 nan 0.000 0.208 117 L C 1.958 178.604 176.870 -0.374 0.000 1.077 117 L CA 3.127 57.781 54.840 -0.310 0.000 0.747 117 L CB -0.357 41.514 42.059 -0.313 0.000 0.896 117 L HN 0.043 8.101 8.230 -0.288 0.000 0.432 118 Q N -1.379 118.164 119.800 -0.428 0.000 2.135 118 Q HA -0.318 nan 4.340 nan 0.000 0.204 118 Q C 2.522 178.373 176.000 -0.249 0.000 0.981 118 Q CA 2.788 58.363 55.803 -0.379 0.000 0.856 118 Q CB -0.575 27.960 28.738 -0.338 0.000 0.902 118 Q HN -0.020 7.969 8.270 -0.469 0.000 0.425 119 R N -2.862 117.513 120.500 -0.208 0.000 2.115 119 R HA -0.220 nan 4.340 nan 0.000 0.230 119 R C 1.472 177.670 176.300 -0.171 0.000 1.111 119 R CA 2.324 58.332 56.100 -0.153 0.000 0.976 119 R CB 0.218 30.443 30.300 -0.124 0.000 0.870 119 R HN -0.510 7.626 8.270 -0.218 0.003 0.445 120 L N -2.766 118.317 121.223 -0.233 0.000 2.249 120 L HA -0.029 nan 4.340 nan 0.000 0.207 120 L C -0.045 176.524 176.870 -0.503 0.000 1.090 120 L CA 1.085 55.754 54.840 -0.285 0.000 0.802 120 L CB 0.488 42.394 42.059 -0.255 0.000 0.947 120 L HN -0.834 7.111 8.230 -0.254 0.132 0.453 121 L N -1.640 119.267 121.223 -0.526 0.000 2.418 121 L HA 0.115 nan 4.340 nan 0.000 0.265 121 L C -1.674 175.019 176.870 -0.296 0.000 1.143 121 L CA -2.369 52.143 54.840 -0.546 0.000 0.809 121 L CB -0.350 41.440 42.059 -0.449 0.000 1.124 121 L HN -0.339 7.634 8.230 -0.429 0.000 0.456 122 P HA 0.022 nan 4.420 nan 0.000 0.269 122 P C -0.685 176.561 177.300 -0.090 0.000 1.209 122 P CA -0.799 62.239 63.100 -0.104 0.000 0.776 122 P CB 0.314 31.984 31.700 -0.051 0.000 0.876 123 V N 0.844 120.721 119.914 -0.062 0.000 2.584 123 V HA -0.297 nan 4.120 nan 0.000 0.303 123 V C 1.459 177.540 176.094 -0.022 0.000 1.035 123 V CA 1.824 64.099 62.300 -0.042 0.000 1.172 123 V CB -1.656 30.151 31.823 -0.026 0.000 0.896 123 V HN 0.257 8.415 8.190 -0.053 0.000 0.486 124 G N 5.568 114.367 108.800 -0.001 0.000 2.184 124 G HA2 -0.439 nan 3.960 nan 0.000 0.264 124 G HA3 -0.439 nan 3.960 nan 0.000 0.264 124 G C -0.215 174.748 174.900 0.105 0.000 0.975 124 G CA 0.389 45.521 45.100 0.053 0.000 0.642 124 G HN 0.452 8.733 8.290 -0.015 0.000 0.536 125 A N 0.805 123.656 122.820 0.051 0.000 1.898 125 A HA -0.050 nan 4.320 nan 0.000 0.214 125 A C -0.333 177.350 177.584 0.165 0.000 1.183 125 A CA 1.516 53.617 52.037 0.108 0.000 0.622 125 A CB 0.304 19.308 19.000 0.007 0.000 0.824 125 A HN -0.275 7.814 8.150 -0.017 0.051 0.444 126 L N -2.973 118.231 121.223 -0.031 0.000 2.455 126 L HA -0.173 nan 4.340 nan 0.000 0.272 126 L C -0.743 176.111 176.870 -0.028 0.000 1.174 126 L CA 0.851 55.594 54.840 -0.161 0.000 0.869 126 L CB -0.014 41.697 42.059 -0.580 0.000 1.130 126 L HN -0.528 7.639 8.230 -0.104 0.000 0.474 127 Y N 7.962 128.161 120.300 -0.169 0.000 2.664 127 Y HA 0.123 nan 4.550 nan 0.000 0.278 127 Y C -1.124 174.832 175.900 0.094 0.000 1.130 127 Y CA 0.257 58.222 58.100 -0.225 0.000 1.260 127 Y CB 3.180 41.276 38.460 -0.607 0.000 1.369 127 Y HN 0.681 8.989 8.280 0.046 0.000 0.499 128 K N -1.720 118.719 120.400 0.065 0.000 2.578 128 K HA 0.320 nan 4.320 nan 0.000 0.269 128 K C -2.718 174.010 176.600 0.213 0.000 0.941 128 K CA -0.415 55.904 56.287 0.054 0.000 0.847 128 K CB 4.764 37.178 32.500 -0.143 0.000 1.397 128 K HN -0.722 7.615 8.250 0.145 0.000 0.422 129 V N 3.745 123.808 119.914 0.249 0.000 2.483 129 V HA 0.601 nan 4.120 nan 0.000 0.297 129 V C -2.223 173.970 176.094 0.165 0.000 1.027 129 V CA -1.036 61.414 62.300 0.252 0.000 0.855 129 V CB 2.725 34.781 31.823 0.388 0.000 0.995 129 V HN 0.577 8.881 8.190 0.190 0.000 0.424 130 K N 7.386 127.869 120.400 0.139 0.000 2.323 130 K HA 0.807 nan 4.320 nan 0.000 0.259 130 K C -2.165 174.501 176.600 0.109 0.000 0.947 130 K CA -1.491 54.840 56.287 0.073 0.000 0.819 130 K CB 3.351 35.883 32.500 0.053 0.000 1.109 130 K HN 0.808 9.155 8.250 0.160 0.000 0.429 131 V N 6.946 126.889 119.914 0.047 0.000 2.444 131 V HA 0.612 nan 4.120 nan 0.000 0.294 131 V C -1.212 174.898 176.094 0.027 0.000 1.022 131 V CA -1.376 61.004 62.300 0.133 0.000 0.850 131 V CB 1.932 33.853 31.823 0.164 0.000 0.992 131 V HN 0.899 9.082 8.190 -0.013 0.000 0.426 132 Y N 6.051 126.391 120.300 0.065 0.000 2.404 132 Y HA 0.214 nan 4.550 nan 0.000 0.344 132 Y C -0.049 175.811 175.900 -0.066 0.000 0.970 132 Y CA -1.398 56.702 58.100 -0.001 0.000 1.180 132 Y CB -0.152 38.297 38.460 -0.020 0.000 1.138 132 Y HN 0.943 9.524 8.280 0.502 0.000 0.510 133 E N 5.164 125.347 120.200 -0.029 0.000 2.299 133 E HA -0.086 nan 4.350 nan 0.000 0.193 133 E C -0.703 175.636 176.600 -0.434 0.000 0.998 133 E CA 1.243 57.419 56.400 -0.373 0.000 0.851 133 E CB 1.057 30.527 29.700 -0.384 0.000 0.795 133 E HN 0.386 8.730 8.360 -0.026 0.000 0.492 134 T N -3.497 110.970 114.554 -0.146 0.000 2.739 134 T HA 0.219 nan 4.350 nan 0.000 0.303 134 T C -0.768 173.966 174.700 0.056 0.000 1.389 134 T CA -0.547 61.514 62.100 -0.065 0.000 1.001 134 T CB 1.852 70.686 68.868 -0.057 0.000 1.436 134 T HN -0.879 7.296 8.240 -0.040 0.041 0.500 135 D N -0.010 120.419 120.400 0.049 0.000 2.264 135 D HA -0.036 nan 4.640 nan 0.000 0.208 135 D C 0.294 176.672 176.300 0.129 0.000 0.966 135 D CA 2.216 56.275 54.000 0.099 0.000 0.864 135 D CB 0.166 40.986 40.800 0.033 0.000 0.933 135 D HN 0.333 8.712 8.370 0.015 0.000 0.499 136 N N -3.370 115.371 118.700 0.068 0.000 2.282 136 N HA -0.026 nan 4.740 nan 0.000 0.185 136 N C -1.314 174.209 175.510 0.021 0.000 1.099 136 N CA 0.354 53.431 53.050 0.045 0.000 0.878 136 N CB 0.587 39.089 38.487 0.025 0.000 0.993 136 N HN -0.287 8.087 8.380 0.044 0.032 0.481 137 N N 0.621 119.326 118.700 0.008 0.000 2.518 137 N HA 0.201 nan 4.740 nan 0.000 0.254 137 N C -2.401 173.069 175.510 -0.067 0.000 0.979 137 N CA -0.381 52.651 53.050 -0.029 0.000 0.930 137 N CB 1.309 39.770 38.487 -0.044 0.000 1.152 137 N HN -0.864 7.413 8.380 0.025 0.118 0.505 138 I N 2.862 123.363 120.570 -0.115 0.000 2.569 138 I HA 0.606 nan 4.170 nan 0.000 0.296 138 I C -1.096 174.935 176.117 -0.143 0.000 1.028 138 I CA -1.059 60.100 61.300 -0.234 0.000 1.082 138 I CB 3.084 40.837 38.000 -0.413 0.000 1.264 138 I HN 0.016 8.176 8.210 -0.083 0.000 0.429 139 V N 8.366 128.208 119.914 -0.121 0.000 2.588 139 V HA 0.352 nan 4.120 nan 0.000 0.304 139 V C -1.723 174.351 176.094 -0.034 0.000 1.042 139 V CA -0.860 61.413 62.300 -0.045 0.000 0.877 139 V CB 3.068 34.896 31.823 0.010 0.000 0.996 139 V HN 0.763 8.864 8.190 -0.148 0.000 0.425 140 V N 6.479 126.381 119.914 -0.019 0.000 2.417 140 V HA 0.612 nan 4.120 nan 0.000 0.291 140 V C -1.390 174.719 176.094 0.026 0.000 1.024 140 V CA -1.179 61.114 62.300 -0.012 0.000 0.861 140 V CB 0.424 32.214 31.823 -0.055 0.000 0.985 140 V HN 0.134 8.312 8.190 -0.021 0.000 0.436 141 Y N 8.349 128.576 120.300 -0.121 0.000 2.376 141 Y HA 0.292 nan 4.550 nan 0.000 0.340 141 Y C -1.741 173.911 175.900 -0.412 0.000 0.965 141 Y CA -1.420 56.533 58.100 -0.245 0.000 1.078 141 Y CB 3.983 42.318 38.460 -0.209 0.000 1.193 141 Y HN 1.026 9.366 8.280 0.099 0.000 0.452 142 K N 7.410 127.051 120.400 -1.266 0.000 2.564 142 K HA 0.053 nan 4.320 nan 0.000 0.205 142 K C -0.498 175.109 176.600 -1.655 0.000 1.053 142 K CA -0.753 54.823 56.287 -1.185 0.000 1.072 142 K CB 0.401 32.488 32.500 -0.690 0.000 0.822 142 K HN 0.540 8.028 8.250 -1.270 0.000 0.497 143 G N -1.836 105.275 108.800 -2.814 0.000 2.143 143 G HA2 -0.307 nan 3.960 nan 0.000 0.248 143 G HA3 -0.307 nan 3.960 nan 0.000 0.248 143 G C -1.004 173.414 174.900 -0.803 0.000 0.991 143 G CA 0.511 44.489 45.100 -1.869 0.000 0.689 143 G HN -0.354 5.418 8.290 -4.091 0.063 0.522 144 E N 0.000 119.736 120.200 -0.773 0.000 2.725 144 E HA 0.000 nan 4.350 nan 0.000 0.291 144 E CA 0.000 56.227 56.400 -0.289 0.000 0.976 144 E CB 0.000 29.549 29.700 -0.252 0.000 0.812 144 E HN 0.000 7.590 8.360 -1.230 0.032 0.440