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 1xfp_1_A DATA FIRST_RESID 2 DATA SEQUENCE VQLQASGGGS VQAGGSLRLS cAASGYTIGP YcMGWFRQAP GKEREGVAAI DATA SEQUENCE NSGGGSTYYA DSVKGRFTIS QDNAKNTVYL LMNSLEPEDT AIYYcAADST DATA SEQUENCE IYASYYEcGH GLSTGGYGYD SWGQGTQVTV S 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.970 176.094 -0.206 0.000 1.182 2 V CA 0.000 62.013 62.300 -0.479 0.000 1.235 2 V CB 0.000 31.339 31.823 -0.807 0.000 1.184 3 Q N 1.834 121.550 119.800 -0.140 0.000 2.292 3 Q HA 0.805 5.143 4.340 -0.002 0.000 0.270 3 Q C -1.581 174.406 176.000 -0.022 0.000 1.024 3 Q CA -0.369 55.402 55.803 -0.053 0.000 0.768 3 Q CB 1.844 30.559 28.738 -0.039 0.000 1.250 3 Q HN 0.870 nan 8.270 nan 0.000 0.447 4 L N 1.763 122.988 121.223 0.003 0.000 2.295 4 L HA 0.846 5.184 4.340 -0.002 0.000 0.285 4 L C 0.527 177.417 176.870 0.034 0.000 1.035 4 L CA -0.859 53.986 54.840 0.007 0.000 0.806 4 L CB 1.749 43.797 42.059 -0.018 0.000 1.214 4 L HN 0.912 nan 8.230 nan 0.000 0.426 5 Q N 2.372 122.191 119.800 0.032 0.000 2.321 5 Q HA 0.823 5.162 4.340 -0.002 0.000 0.270 5 Q C -1.039 175.005 176.000 0.074 0.000 1.032 5 Q CA -0.401 55.435 55.803 0.056 0.000 0.784 5 Q CB 2.256 31.023 28.738 0.049 0.000 1.264 5 Q HN 0.828 nan 8.270 nan 0.000 0.448 6 A N 1.207 124.094 122.820 0.111 0.000 2.386 6 A HA 1.021 5.339 4.320 -0.002 0.000 0.308 6 A C 0.069 177.744 177.584 0.153 0.000 1.128 6 A CA -0.036 52.106 52.037 0.176 0.000 0.789 6 A CB 1.704 20.877 19.000 0.288 0.000 1.325 6 A HN 2.004 nan 8.150 nan 0.000 0.437 7 S N -0.987 114.812 115.700 0.165 0.000 2.671 7 S HA 0.947 5.416 4.470 -0.002 0.000 0.277 7 S C 0.170 174.817 174.600 0.078 0.000 1.165 7 S CA 0.157 58.420 58.200 0.105 0.000 0.822 7 S CB 0.978 64.231 63.200 0.088 0.000 1.150 7 S HN 2.829 nan 8.310 nan 0.000 0.479 8 G N -0.311 108.507 108.800 0.029 0.000 2.472 8 G HA2 0.425 4.384 3.960 -0.002 0.000 0.205 8 G HA3 0.425 4.384 3.960 -0.002 0.000 0.205 8 G C 0.754 175.619 174.900 -0.057 0.000 1.270 8 G CA 0.432 45.519 45.100 -0.022 0.000 0.974 8 G HN 2.770 nan 8.290 nan 0.000 0.542 9 G N -1.495 107.230 108.800 -0.124 0.000 2.539 9 G HA2 0.430 4.388 3.960 -0.002 0.000 0.256 9 G HA3 0.430 4.388 3.960 -0.002 0.000 0.256 9 G C 1.139 175.979 174.900 -0.101 0.000 1.233 9 G CA 1.601 46.608 45.100 -0.155 0.000 0.936 9 G HN 3.345 nan 8.290 nan 0.000 0.571 10 G N -2.353 106.401 108.800 -0.077 0.000 2.428 10 G HA2 0.481 4.440 3.960 -0.002 0.000 0.202 10 G HA3 0.481 4.440 3.960 -0.002 0.000 0.202 10 G C 0.156 175.029 174.900 -0.044 0.000 1.247 10 G CA 0.907 45.979 45.100 -0.047 0.000 1.020 10 G HN 2.761 nan 8.290 nan 0.000 0.529 11 S N -1.337 114.345 115.700 -0.031 0.000 2.549 11 S HA 0.858 5.327 4.470 -0.002 0.000 0.297 11 S C -0.361 174.221 174.600 -0.029 0.000 1.115 11 S CA 0.081 58.268 58.200 -0.022 0.000 1.059 11 S CB 1.998 65.193 63.200 -0.009 0.000 1.046 11 S HN 2.284 nan 8.310 nan 0.000 0.506 12 V N 0.305 120.205 119.914 -0.024 0.000 3.147 12 V HA 0.776 4.894 4.120 -0.002 0.000 0.299 12 V C -0.484 175.603 176.094 -0.012 0.000 1.302 12 V CA -0.054 62.231 62.300 -0.026 0.000 1.015 12 V CB 1.516 33.312 31.823 -0.043 0.000 1.086 12 V HN 1.401 nan 8.190 nan 0.000 0.437 13 Q N 2.424 122.218 119.800 -0.010 0.000 2.306 13 Q HA 0.808 5.147 4.340 -0.002 0.000 0.241 13 Q C 0.495 176.496 176.000 0.001 0.000 0.948 13 Q CA -0.077 55.725 55.803 -0.002 0.000 0.886 13 Q CB 1.028 nan 28.738 nan 0.000 1.227 13 Q HN 2.400 nan 8.270 nan 0.000 0.457 14 A N 0.125 122.950 122.820 0.009 0.000 2.587 14 A HA 0.474 4.793 4.320 -0.002 0.000 0.235 14 A C 1.728 179.318 177.584 0.010 0.000 1.044 14 A CA 1.225 53.270 52.037 0.015 0.000 0.754 14 A CB -0.764 18.246 19.000 0.017 0.000 0.968 14 A HN 2.635 nan 8.150 nan 0.000 0.509 15 G N 1.314 110.123 108.800 0.015 0.000 2.217 15 G HA2 -0.020 3.939 3.960 -0.002 0.000 0.246 15 G HA3 -0.020 3.939 3.960 -0.002 0.000 0.246 15 G C 1.070 175.970 174.900 0.000 0.000 0.990 15 G CA 0.609 45.715 45.100 0.010 0.000 0.627 15 G HN 1.996 nan 8.290 nan 0.000 0.522 16 G N -0.368 108.428 108.800 -0.007 0.000 2.588 16 G HA2 0.584 4.543 3.960 -0.002 0.000 0.278 16 G HA3 0.584 4.543 3.960 -0.002 0.000 0.278 16 G C 0.013 174.890 174.900 -0.038 0.000 1.307 16 G CA 0.811 45.897 45.100 -0.023 0.000 1.016 16 G HN 1.052 nan 8.290 nan 0.000 0.503 17 S N -1.504 114.159 115.700 -0.062 0.000 2.570 17 S HA 0.733 5.202 4.470 -0.002 0.000 0.286 17 S C -0.819 173.702 174.600 -0.131 0.000 1.099 17 S CA -0.422 57.719 58.200 -0.099 0.000 0.913 17 S CB 1.719 64.866 63.200 -0.087 0.000 1.085 17 S HN 0.488 nan 8.310 nan 0.000 0.480 18 L N 1.371 122.475 121.223 -0.198 0.000 2.465 18 L HA 0.640 4.979 4.340 -0.002 0.000 0.257 18 L C -0.647 176.060 176.870 -0.271 0.000 0.988 18 L CA -0.689 54.019 54.840 -0.220 0.000 0.827 18 L CB 2.273 44.176 42.059 -0.260 0.000 1.397 18 L HN 0.454 nan 8.230 nan 0.000 0.410 19 R N 2.308 122.673 120.500 -0.225 0.000 2.483 19 R HA 0.631 4.970 4.340 -0.002 0.000 0.303 19 R C -1.693 174.487 176.300 -0.200 0.000 0.987 19 R CA -0.569 55.399 56.100 -0.219 0.000 0.881 19 R CB 1.448 31.666 30.300 -0.136 0.000 1.177 19 R HN 0.567 nan 8.270 nan 0.000 0.451 20 L N 2.308 123.343 121.223 -0.312 0.000 2.343 20 L HA 0.513 4.852 4.340 -0.002 0.000 0.275 20 L C -0.020 176.870 176.870 0.033 0.000 1.056 20 L CA -0.630 54.043 54.840 -0.278 0.000 0.804 20 L CB 1.944 43.532 42.059 -0.784 0.000 1.203 20 L HN 0.570 nan 8.230 nan 0.000 0.440 21 S N 0.643 116.500 115.700 0.260 0.000 2.542 21 S HA 0.617 5.086 4.470 -0.002 0.000 0.293 21 S C -1.254 173.576 174.600 0.383 0.000 1.089 21 S CA -0.584 57.862 58.200 0.410 0.000 0.961 21 S CB 2.219 65.650 63.200 0.384 0.000 1.062 21 S HN 0.716 nan 8.310 nan 0.000 0.483 22 c N 2.221 120.929 118.600 0.181 0.000 2.782 22 c HA 0.870 5.439 4.570 -0.002 0.000 0.328 22 c C -0.950 173.101 174.090 -0.065 0.000 1.145 22 c CA -0.182 56.175 56.329 0.046 0.000 1.358 22 c CB 0.181 42.606 42.510 -0.141 0.000 1.841 22 c HN 1.059 nan 8.230 nan 0.000 0.477 23 A N 3.597 126.406 122.820 -0.019 0.000 2.371 23 A HA 0.921 5.240 4.320 -0.002 0.000 0.311 23 A C -0.392 177.194 177.584 0.004 0.000 1.068 23 A CA 0.061 52.091 52.037 -0.011 0.000 0.744 23 A CB 1.290 20.306 19.000 0.027 0.000 1.239 23 A HN 2.007 nan 8.150 nan 0.000 0.435 24 A N 1.581 124.417 122.820 0.027 0.000 2.312 24 A HA 0.795 5.114 4.320 -0.002 0.000 0.326 24 A C 0.230 177.867 177.584 0.087 0.000 1.172 24 A CA 0.084 52.173 52.037 0.086 0.000 0.821 24 A CB 0.574 19.704 19.000 0.216 0.000 1.166 24 A HN 1.994 nan 8.150 nan 0.000 0.493 25 S N 0.780 116.497 115.700 0.029 0.000 2.538 25 S HA 0.735 5.203 4.470 -0.002 0.000 0.288 25 S C 0.381 174.926 174.600 -0.092 0.000 1.108 25 S CA 0.096 58.294 58.200 -0.002 0.000 0.971 25 S CB 1.382 64.578 63.200 -0.007 0.000 1.041 25 S HN 2.562 nan 8.310 nan 0.000 0.483 26 G N 0.843 109.596 108.800 -0.079 0.000 2.192 26 G HA2 -0.168 3.790 3.960 -0.002 0.000 0.193 26 G HA3 -0.168 3.790 3.960 -0.002 0.000 0.193 26 G C -0.314 174.473 174.900 -0.188 0.000 0.999 26 G CA -0.484 44.523 45.100 -0.156 0.000 0.659 26 G HN 0.714 nan 8.290 nan 0.000 0.503 27 Y N 0.405 120.689 120.300 -0.027 0.000 2.374 27 Y HA 0.493 5.042 4.550 -0.002 0.000 0.322 27 Y C 1.931 177.818 175.900 -0.022 0.000 1.275 27 Y CA 0.633 58.715 58.100 -0.029 0.000 1.307 27 Y CB 1.805 40.245 38.460 -0.033 0.000 1.282 27 Y HN 0.192 nan 8.280 nan 0.000 0.509 28 T N -3.579 111.086 114.554 0.186 0.000 3.010 28 T HA 0.279 4.627 4.350 -0.002 0.000 0.253 28 T C 0.757 175.496 174.700 0.065 0.000 0.939 28 T CA 0.160 62.313 62.100 0.089 0.000 0.910 28 T CB 0.102 69.001 68.868 0.053 0.000 1.226 28 T HN 0.593 nan 8.240 nan 0.000 0.508 29 I N 0.618 121.230 120.570 0.070 0.000 3.878 29 I HA 0.420 4.588 4.170 -0.002 0.000 0.273 29 I C 1.878 177.963 176.117 -0.054 0.000 1.165 29 I CA -0.063 61.246 61.300 0.015 0.000 1.360 29 I CB -0.046 37.964 38.000 0.017 0.000 1.539 29 I HN 0.350 nan 8.210 nan 0.000 0.447 30 G N 2.389 111.124 108.800 -0.109 0.000 2.486 30 G HA2 0.247 4.206 3.960 -0.002 0.000 0.272 30 G HA3 0.247 4.206 3.960 -0.002 0.000 0.272 30 G C -2.431 172.033 174.900 -0.727 0.000 1.426 30 G CA -0.441 44.434 45.100 -0.375 0.000 1.058 30 G HN -0.008 nan 8.290 nan 0.000 0.531 31 P HA 0.111 nan 4.420 nan 0.000 0.277 31 P C -0.471 176.655 177.300 -0.289 0.000 1.271 31 P CA -0.299 62.319 63.100 -0.803 0.000 0.795 31 P CB 1.257 32.515 31.700 -0.736 0.000 1.101 32 Y N -0.147 120.002 120.300 -0.251 0.000 2.347 32 Y HA 0.142 4.690 4.550 -0.002 0.000 0.294 32 Y C 0.488 176.349 175.900 -0.066 0.000 1.117 32 Y CA 0.955 58.994 58.100 -0.102 0.000 1.184 32 Y CB 0.322 38.777 38.460 -0.009 0.000 1.047 32 Y HN 0.237 nan 8.280 nan 0.000 0.546 33 c N 1.618 120.257 118.600 0.064 0.000 2.712 33 c HA 0.668 5.237 4.570 -0.002 0.000 0.308 33 c C -0.552 173.545 174.090 0.011 0.000 1.201 33 c CA -1.081 55.272 56.329 0.040 0.000 1.554 33 c CB 1.241 43.750 42.510 -0.001 0.000 2.117 33 c HN 0.238 nan 8.230 nan 0.000 0.480 34 M N 2.055 121.695 119.600 0.065 0.000 2.393 34 M HA 0.660 5.139 4.480 -0.002 0.000 0.299 34 M C -0.006 176.319 176.300 0.041 0.000 1.103 34 M CA 0.070 55.375 55.300 0.008 0.000 0.910 34 M CB 2.377 34.920 32.600 -0.094 0.000 1.659 34 M HN 0.989 nan 8.290 nan 0.000 0.445 35 G N 1.480 110.228 108.800 -0.087 0.000 2.645 35 G HA2 0.743 4.701 3.960 -0.002 0.000 0.292 35 G HA3 0.743 4.701 3.960 -0.002 0.000 0.292 35 G C -2.810 171.858 174.900 -0.386 0.000 1.415 35 G CA -0.561 44.446 45.100 -0.155 0.000 0.785 35 G HN 0.696 nan 8.290 nan 0.000 0.483 36 W N -0.615 120.677 121.300 -0.013 0.000 2.785 36 W HA 0.758 5.417 4.660 -0.002 0.000 0.333 36 W C -1.179 175.334 176.519 -0.009 0.000 1.062 36 W CA -0.595 56.831 57.345 0.135 0.000 1.233 36 W CB 2.201 31.772 29.460 0.185 0.000 1.413 36 W HN 0.344 nan 8.180 nan 0.000 0.489 37 F N 1.687 121.864 119.950 0.378 0.000 2.631 37 F HA 0.727 5.253 4.527 -0.001 0.000 0.328 37 F C 0.166 176.112 175.800 0.243 0.000 1.067 37 F CA -1.498 56.674 58.000 0.287 0.000 0.969 37 F CB 2.011 41.231 39.000 0.367 0.000 1.332 37 F HN 0.269 nan 8.300 nan 0.000 0.490 38 R N 0.757 121.411 120.500 0.255 0.000 2.739 38 R HA 0.649 4.987 4.340 -0.002 0.000 0.271 38 R C -2.010 174.337 176.300 0.077 0.000 1.010 38 R CA -1.057 55.006 56.100 -0.062 0.000 0.897 38 R CB 2.323 32.169 30.300 -0.757 0.000 1.236 38 R HN 0.695 nan 8.270 nan 0.000 0.466 39 Q N 1.885 121.729 119.800 0.074 0.000 2.295 39 Q HA 0.527 4.865 4.340 -0.002 0.000 0.259 39 Q C -1.430 174.608 176.000 0.064 0.000 0.966 39 Q CA -0.539 55.327 55.803 0.105 0.000 0.763 39 Q CB 2.241 31.100 28.738 0.201 0.000 1.283 39 Q HN 0.838 nan 8.270 nan 0.000 0.445 40 A N 4.566 127.412 122.820 0.043 0.000 2.332 40 A HA 0.589 4.907 4.320 -0.002 0.000 0.258 40 A C -2.322 175.291 177.584 0.049 0.000 1.087 40 A CA -1.275 50.790 52.037 0.047 0.000 0.802 40 A CB -0.118 18.907 19.000 0.041 0.000 1.042 40 A HN 0.615 nan 8.150 nan 0.000 0.489 41 P HA 0.177 nan 4.420 nan 0.000 0.258 41 P C 0.980 178.299 177.300 0.033 0.000 1.172 41 P CA 2.098 65.223 63.100 0.041 0.000 0.762 41 P CB 0.281 32.004 31.700 0.039 0.000 0.764 42 G N 1.856 110.674 108.800 0.030 0.000 2.189 42 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.267 42 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.267 42 G C 0.330 175.241 174.900 0.018 0.000 0.975 42 G CA 0.121 45.234 45.100 0.021 0.000 0.644 42 G HN 0.470 nan 8.290 nan 0.000 0.537 43 K N 0.754 121.168 120.400 0.024 0.000 2.132 43 K HA 0.611 4.930 4.320 -0.002 0.000 0.241 43 K C 0.307 176.918 176.600 0.017 0.000 1.000 43 K CA -0.581 55.718 56.287 0.021 0.000 0.911 43 K CB 0.893 33.408 32.500 0.026 0.000 1.093 43 K HN 0.194 nan 8.250 nan 0.000 0.460 44 E N 0.755 120.962 120.200 0.013 0.000 2.373 44 E HA 0.102 4.450 4.350 -0.002 0.000 0.263 44 E C 0.203 176.814 176.600 0.019 0.000 1.073 44 E CA -0.522 55.879 56.400 0.002 0.000 0.894 44 E CB 1.158 30.859 29.700 0.002 0.000 1.008 44 E HN 0.356 nan 8.360 nan 0.000 0.420 45 R N 1.107 121.607 120.500 -0.000 0.000 2.643 45 R HA 0.075 4.413 4.340 -0.002 0.000 0.270 45 R C 0.231 176.602 176.300 0.119 0.000 1.061 45 R CA 0.223 56.351 56.100 0.046 0.000 1.107 45 R CB 0.331 30.587 30.300 -0.073 0.000 0.999 45 R HN 0.801 nan 8.270 nan 0.000 0.460 46 E N 1.732 122.045 120.200 0.189 0.000 2.393 46 E HA 0.428 4.777 4.350 -0.002 0.000 0.273 46 E C -0.805 175.920 176.600 0.208 0.000 0.918 46 E CA -1.308 55.202 56.400 0.183 0.000 0.773 46 E CB 1.419 31.168 29.700 0.082 0.000 1.275 46 E HN 0.641 nan 8.360 nan 0.000 0.451 47 G N 0.221 109.047 108.800 0.042 0.000 2.467 47 G HA2 0.382 4.341 3.960 -0.002 0.000 0.257 47 G HA3 0.382 4.341 3.960 -0.002 0.000 0.257 47 G C 0.163 174.930 174.900 -0.221 0.000 1.227 47 G CA -0.404 44.453 45.100 -0.405 0.000 0.835 47 G HN 0.318 nan 8.290 nan 0.000 0.556 48 V N 1.139 120.902 119.914 -0.252 0.000 2.950 48 V HA 0.625 4.744 4.120 -0.002 0.000 0.231 48 V C 1.067 177.195 176.094 0.056 0.000 1.205 48 V CA 1.340 63.653 62.300 0.022 0.000 1.239 48 V CB -0.067 31.901 31.823 0.242 0.000 1.050 48 V HN 1.121 nan 8.190 nan 0.000 0.498 49 A N -0.735 122.083 122.820 -0.004 0.000 2.605 49 A HA 0.927 5.246 4.320 -0.002 0.000 0.294 49 A C -1.197 176.343 177.584 -0.073 0.000 1.062 49 A CA 0.157 52.156 52.037 -0.064 0.000 0.682 49 A CB 1.540 20.553 19.000 0.021 0.000 1.278 49 A HN 0.955 nan 8.150 nan 0.000 0.410 50 A N 0.364 123.135 122.820 -0.081 0.000 2.587 50 A HA 0.906 5.225 4.320 -0.002 0.000 0.293 50 A C -1.285 176.388 177.584 0.147 0.000 1.087 50 A CA -0.283 51.783 52.037 0.049 0.000 0.692 50 A CB 1.212 20.241 19.000 0.049 0.000 1.291 50 A HN 2.017 nan 8.150 nan 0.000 0.407 51 I N 0.573 121.241 120.570 0.163 0.000 2.692 51 I HA 0.363 4.532 4.170 -0.002 0.000 0.293 51 I C -1.463 174.730 176.117 0.128 0.000 1.200 51 I CA -0.711 60.680 61.300 0.152 0.000 1.036 51 I CB 2.095 40.144 38.000 0.082 0.000 1.258 51 I HN 0.722 nan 8.210 nan 0.000 0.421 52 N N 3.904 122.686 118.700 0.137 0.000 2.442 52 N HA 0.205 4.943 4.740 -0.002 0.000 0.265 52 N C 0.746 176.215 175.510 -0.067 0.000 1.138 52 N CA 0.051 53.107 53.050 0.009 0.000 0.956 52 N CB 1.470 39.980 38.487 0.038 0.000 1.067 52 N HN 0.498 nan 8.380 nan 0.000 0.474 53 S N 0.904 116.513 115.700 -0.152 0.000 2.383 53 S HA -0.073 4.395 4.470 -0.002 0.000 0.229 53 S C 1.082 175.604 174.600 -0.130 0.000 1.030 53 S CA 1.073 59.190 58.200 -0.137 0.000 1.002 53 S CB -0.207 62.884 63.200 -0.181 0.000 0.829 53 S HN 0.678 nan 8.310 nan 0.000 0.467 54 G N -0.774 107.903 108.800 -0.205 0.000 2.404 54 G HA2 0.491 4.450 3.960 -0.002 0.000 0.316 54 G HA3 0.491 4.450 3.960 -0.002 0.000 0.316 54 G C 0.754 175.635 174.900 -0.031 0.000 1.074 54 G CA 0.012 45.039 45.100 -0.123 0.000 0.989 54 G HN 0.546 nan 8.290 nan 0.000 0.430 55 G N 1.451 110.252 108.800 0.001 0.000 2.313 55 G HA2 0.149 4.108 3.960 -0.002 0.000 0.215 55 G HA3 0.149 4.108 3.960 -0.002 0.000 0.215 55 G C 1.376 176.292 174.900 0.028 0.000 1.023 55 G CA 0.916 46.036 45.100 0.032 0.000 0.626 55 G HN 2.423 nan 8.290 nan 0.000 0.503 56 G N -0.496 108.320 108.800 0.026 0.000 2.148 56 G HA2 -0.063 3.896 3.960 -0.002 0.000 0.254 56 G HA3 -0.063 3.896 3.960 -0.002 0.000 0.254 56 G C 0.435 175.343 174.900 0.012 0.000 0.981 56 G CA 1.042 46.157 45.100 0.025 0.000 0.670 56 G HN 1.802 nan 8.290 nan 0.000 0.528 57 S N 0.932 116.645 115.700 0.023 0.000 2.549 57 S HA 0.508 4.977 4.470 -0.002 0.000 0.286 57 S C 0.833 175.297 174.600 -0.227 0.000 1.314 57 S CA 0.717 58.860 58.200 -0.094 0.000 1.062 57 S CB 0.981 64.172 63.200 -0.015 0.000 0.865 57 S HN 1.185 nan 8.310 nan 0.000 0.498 58 T N 1.005 115.309 114.554 -0.416 0.000 2.918 58 T HA 0.741 5.089 4.350 -0.002 0.000 0.286 58 T C -1.289 172.932 174.700 -0.799 0.000 1.026 58 T CA -0.699 61.151 62.100 -0.417 0.000 1.031 58 T CB 0.735 69.512 68.868 -0.152 0.000 1.046 58 T HN 0.439 nan 8.240 nan 0.000 0.479 59 Y N -0.345 119.758 120.300 -0.328 0.000 2.504 59 Y HA 0.650 5.198 4.550 -0.002 0.000 0.344 59 Y C -1.127 174.500 175.900 -0.454 0.000 1.023 59 Y CA -1.364 56.595 58.100 -0.236 0.000 1.020 59 Y CB 1.789 40.149 38.460 -0.166 0.000 1.282 59 Y HN 0.715 nan 8.280 nan 0.000 0.454 60 Y N 0.322 120.691 120.300 0.116 0.000 2.545 60 Y HA 0.752 5.301 4.550 -0.002 0.000 0.348 60 Y C 0.005 175.918 175.900 0.022 0.000 1.002 60 Y CA -1.625 56.512 58.100 0.062 0.000 1.039 60 Y CB 1.860 40.343 38.460 0.037 0.000 1.271 60 Y HN 0.755 nan 8.280 nan 0.000 0.467 61 A N 1.244 124.153 122.820 0.148 0.000 2.371 61 A HA 0.192 4.511 4.320 -0.002 0.000 0.257 61 A C 0.744 178.351 177.584 0.039 0.000 1.089 61 A CA -0.352 51.719 52.037 0.056 0.000 0.794 61 A CB 0.157 19.161 19.000 0.008 0.000 1.029 61 A HN 0.900 nan 8.150 nan 0.000 0.488 62 D N 1.448 121.858 120.400 0.017 0.000 2.190 62 D HA -0.177 4.462 4.640 -0.002 0.000 0.200 62 D C 2.170 178.440 176.300 -0.050 0.000 0.992 62 D CA 1.990 55.986 54.000 -0.008 0.000 0.854 62 D CB -0.229 40.568 40.800 -0.004 0.000 0.936 62 D HN 0.701 nan 8.370 nan 0.000 0.462 63 S N 0.270 115.932 115.700 -0.063 0.000 2.469 63 S HA -0.103 4.365 4.470 -0.002 0.000 0.238 63 S C 1.958 176.428 174.600 -0.217 0.000 0.998 63 S CA 1.110 59.246 58.200 -0.106 0.000 0.957 63 S CB -0.254 62.897 63.200 -0.083 0.000 0.764 63 S HN 0.277 nan 8.310 nan 0.000 0.514 64 V N -3.192 116.563 119.914 -0.264 0.000 3.477 64 V HA 0.411 4.529 4.120 -0.002 0.000 0.297 64 V C 0.172 176.073 176.094 -0.322 0.000 1.433 64 V CA -0.802 61.183 62.300 -0.525 0.000 1.052 64 V CB -0.603 30.709 31.823 -0.851 0.000 0.895 64 V HN 0.144 nan 8.190 nan 0.000 0.438 65 K N 1.916 122.204 120.400 -0.186 0.000 2.484 65 K HA 0.381 4.700 4.320 -0.002 0.000 0.280 65 K C 1.352 177.837 176.600 -0.191 0.000 1.013 65 K CA 1.138 57.304 56.287 -0.203 0.000 1.029 65 K CB 0.373 32.806 32.500 -0.112 0.000 0.902 65 K HN 0.713 nan 8.250 nan 0.000 0.481 66 G N 2.825 111.489 108.800 -0.226 0.000 2.253 66 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.251 66 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.251 66 G C 0.910 175.764 174.900 -0.077 0.000 0.998 66 G CA 0.354 45.371 45.100 -0.138 0.000 0.621 66 G HN 0.676 nan 8.290 nan 0.000 0.524 67 R N -1.375 119.098 120.500 -0.045 0.000 2.310 67 R HA 0.384 4.722 4.340 -0.002 0.000 0.199 67 R C 0.130 176.657 176.300 0.378 0.000 0.891 67 R CA 0.163 56.337 56.100 0.123 0.000 1.060 67 R CB 0.395 30.767 30.300 0.120 0.000 1.188 67 R HN 0.246 nan 8.270 nan 0.000 0.607 68 F N 0.958 120.855 119.950 -0.089 0.000 2.458 68 F HA 0.430 4.955 4.527 -0.003 0.000 0.330 68 F C 0.163 175.950 175.800 -0.023 0.000 1.082 68 F CA -1.057 56.930 58.000 -0.021 0.000 0.995 68 F CB 1.951 41.003 39.000 0.088 0.000 1.170 68 F HN -0.295 nan 8.300 nan 0.000 0.478 69 T N 4.255 118.957 114.554 0.247 0.000 2.937 69 T HA 0.468 4.817 4.350 -0.002 0.000 0.297 69 T C -0.671 174.216 174.700 0.311 0.000 0.991 69 T CA -0.395 61.875 62.100 0.284 0.000 0.990 69 T CB 1.498 70.438 68.868 0.119 0.000 0.991 69 T HN 0.506 nan 8.240 nan 0.000 0.440 70 I N 3.603 124.427 120.570 0.424 0.000 2.392 70 I HA 0.689 4.858 4.170 -0.002 0.000 0.295 70 I C -0.015 176.246 176.117 0.239 0.000 0.985 70 I CA -0.017 61.450 61.300 0.278 0.000 1.221 70 I CB 0.860 38.979 38.000 0.197 0.000 1.366 70 I HN 0.815 nan 8.210 nan 0.000 0.467 71 S N 6.168 122.027 115.700 0.266 0.000 2.685 71 S HA 0.729 5.197 4.470 -0.002 0.000 0.282 71 S C -1.054 173.726 174.600 0.299 0.000 1.159 71 S CA -0.748 57.602 58.200 0.250 0.000 0.833 71 S CB 2.111 65.450 63.200 0.231 0.000 1.151 71 S HN 0.789 nan 8.310 nan 0.000 0.485 72 Q N -0.312 119.645 119.800 0.262 0.000 2.737 72 Q HA 0.621 4.959 4.340 -0.002 0.000 0.307 72 Q C -2.330 173.803 176.000 0.222 0.000 0.905 72 Q CA -0.783 55.138 55.803 0.196 0.000 0.753 72 Q CB 1.422 30.201 28.738 0.069 0.000 1.463 72 Q HN 0.539 nan 8.270 nan 0.000 0.455 73 D N 0.234 120.725 120.400 0.152 0.000 2.429 73 D HA 0.163 4.802 4.640 -0.002 0.000 0.255 73 D C -0.247 176.083 176.300 0.051 0.000 1.257 73 D CA -0.303 53.776 54.000 0.132 0.000 0.890 73 D CB 0.550 41.469 40.800 0.198 0.000 1.267 73 D HN 0.690 nan 8.370 nan 0.000 0.521 74 N N 1.753 120.468 118.700 0.025 0.000 2.272 74 N HA -0.179 4.559 4.740 -0.002 0.000 0.185 74 N C 1.582 177.087 175.510 -0.009 0.000 1.014 74 N CA 1.401 54.444 53.050 -0.013 0.000 0.870 74 N CB -0.231 38.241 38.487 -0.024 0.000 0.975 74 N HN 0.224 nan 8.380 nan 0.000 0.433 75 A N 0.283 123.110 122.820 0.012 0.000 2.015 75 A HA -0.021 4.297 4.320 -0.002 0.000 0.219 75 A C 1.782 179.378 177.584 0.019 0.000 1.163 75 A CA 1.055 53.101 52.037 0.014 0.000 0.646 75 A CB -0.194 18.819 19.000 0.022 0.000 0.806 75 A HN 0.363 nan 8.150 nan 0.000 0.448 76 K N -0.558 119.859 120.400 0.029 0.000 2.373 76 K HA 0.106 4.425 4.320 -0.002 0.000 0.202 76 K C -0.518 176.094 176.600 0.021 0.000 1.025 76 K CA -0.142 56.166 56.287 0.035 0.000 1.115 76 K CB 0.377 32.912 32.500 0.059 0.000 0.858 76 K HN 0.341 nan 8.250 nan 0.000 0.525 77 N N 2.238 120.935 118.700 -0.005 0.000 2.714 77 N HA -0.139 4.600 4.740 -0.002 0.000 0.253 77 N C -0.780 174.701 175.510 -0.049 0.000 1.024 77 N CA 1.664 54.694 53.050 -0.032 0.000 0.726 77 N CB -1.614 36.877 38.487 0.007 0.000 0.908 77 N HN 0.496 nan 8.380 nan 0.000 0.542 78 T N -4.266 110.237 114.554 -0.084 0.000 2.916 78 T HA 0.810 5.159 4.350 -0.002 0.000 0.292 78 T C -0.176 174.312 174.700 -0.353 0.000 1.055 78 T CA -0.844 61.133 62.100 -0.205 0.000 1.009 78 T CB 2.976 71.734 68.868 -0.184 0.000 1.118 78 T HN 0.053 nan 8.240 nan 0.000 0.497 79 V N 1.419 121.011 119.914 -0.537 0.000 3.049 79 V HA 0.769 4.887 4.120 -0.002 0.000 0.309 79 V C -2.161 173.674 176.094 -0.433 0.000 1.148 79 V CA -0.922 61.145 62.300 -0.389 0.000 0.990 79 V CB 2.022 33.761 31.823 -0.140 0.000 1.039 79 V HN 0.988 nan 8.190 nan 0.000 0.430 80 Y N 4.792 125.323 120.300 0.385 0.000 2.545 80 Y HA 0.802 5.351 4.550 -0.002 0.000 0.348 80 Y C -0.682 175.323 175.900 0.174 0.000 1.002 80 Y CA -1.042 57.239 58.100 0.301 0.000 1.039 80 Y CB 2.105 40.640 38.460 0.125 0.000 1.271 80 Y HN 0.555 nan 8.280 nan 0.000 0.467 81 L N 3.410 124.591 121.223 -0.070 0.000 2.406 81 L HA 0.554 4.893 4.340 -0.002 0.000 0.270 81 L C -1.838 174.822 176.870 -0.350 0.000 0.982 81 L CA -0.696 53.917 54.840 -0.378 0.000 0.843 81 L CB 1.276 42.647 42.059 -1.146 0.000 1.225 81 L HN 0.628 nan 8.230 nan 0.000 0.412 82 L N 5.794 126.897 121.223 -0.200 0.000 2.265 82 L HA 0.574 4.913 4.340 -0.002 0.000 0.288 82 L C -0.742 175.908 176.870 -0.366 0.000 1.058 82 L CA 0.279 54.985 54.840 -0.223 0.000 0.809 82 L CB 0.875 42.874 42.059 -0.101 0.000 1.179 82 L HN 0.665 nan 8.230 nan 0.000 0.429 83 M N 5.628 124.917 119.600 -0.518 0.000 2.044 83 M HA 0.418 4.897 4.480 -0.002 0.000 0.333 83 M C -0.614 175.500 176.300 -0.310 0.000 1.004 83 M CA -0.286 54.547 55.300 -0.779 0.000 0.954 83 M CB 0.835 32.754 32.600 -1.134 0.000 1.468 83 M HN 0.538 nan 8.290 nan 0.000 0.414 84 N N 0.528 119.180 118.700 -0.081 0.000 2.459 84 N HA 0.406 5.145 4.740 -0.002 0.000 0.288 84 N C -0.113 175.453 175.510 0.093 0.000 1.186 84 N CA -0.318 52.731 53.050 -0.000 0.000 0.917 84 N CB 1.711 40.201 38.487 0.005 0.000 1.219 84 N HN 0.624 nan 8.380 nan 0.000 0.525 85 S N -0.317 115.414 115.700 0.051 0.000 3.559 85 S HA -0.178 4.291 4.470 -0.002 0.000 0.369 85 S C 0.261 174.921 174.600 0.100 0.000 0.987 85 S CA 0.177 58.413 58.200 0.060 0.000 1.187 85 S CB -1.633 61.599 63.200 0.053 0.000 0.914 85 S HN 0.380 nan 8.310 nan 0.000 0.480 86 L N 1.033 122.311 121.223 0.092 0.000 2.461 86 L HA 0.215 4.554 4.340 -0.002 0.000 0.272 86 L C 0.868 177.788 176.870 0.083 0.000 1.197 86 L CA 0.262 55.174 54.840 0.120 0.000 0.836 86 L CB 0.453 42.545 42.059 0.054 0.000 1.105 86 L HN 0.260 nan 8.230 nan 0.000 0.477 87 E N 1.383 121.641 120.200 0.097 0.000 2.369 87 E HA 0.234 4.583 4.350 -0.002 0.000 0.270 87 E C -2.044 174.598 176.600 0.071 0.000 0.909 87 E CA -1.371 55.067 56.400 0.065 0.000 0.775 87 E CB 1.776 31.506 29.700 0.049 0.000 1.270 87 E HN 0.450 nan 8.360 nan 0.000 0.445 88 P HA -0.198 nan 4.420 nan 0.000 0.217 88 P C 1.337 178.677 177.300 0.067 0.000 1.151 88 P CA 2.261 65.394 63.100 0.053 0.000 0.849 88 P CB 0.128 31.850 31.700 0.038 0.000 0.787 89 E N -0.274 119.963 120.200 0.061 0.000 2.472 89 E HA -0.179 4.170 4.350 -0.002 0.000 0.200 89 E C 1.384 178.042 176.600 0.096 0.000 1.046 89 E CA 1.170 57.608 56.400 0.062 0.000 0.871 89 E CB -1.355 28.369 29.700 0.039 0.000 0.806 89 E HN 0.331 nan 8.360 nan 0.000 0.533 90 D N -0.050 120.433 120.400 0.139 0.000 2.349 90 D HA 0.011 4.650 4.640 -0.002 0.000 0.215 90 D C 0.178 176.657 176.300 0.299 0.000 1.016 90 D CA 0.396 54.545 54.000 0.248 0.000 0.870 90 D CB 0.145 41.133 40.800 0.313 0.000 0.917 90 D HN 0.266 nan 8.370 nan 0.000 0.524 91 T N 1.470 116.139 114.554 0.192 0.000 2.867 91 T HA 0.432 4.780 4.350 -0.002 0.000 0.297 91 T C 0.251 175.067 174.700 0.193 0.000 0.989 91 T CA 0.128 62.337 62.100 0.182 0.000 1.159 91 T CB 0.856 69.788 68.868 0.107 0.000 0.928 91 T HN 0.177 nan 8.240 nan 0.000 0.538 92 A N 3.509 126.482 122.820 0.255 0.000 2.452 92 A HA 0.514 4.833 4.320 -0.002 0.000 0.294 92 A C -1.650 176.063 177.584 0.215 0.000 1.010 92 A CA -0.897 51.236 52.037 0.160 0.000 0.613 92 A CB 0.689 19.700 19.000 0.017 0.000 1.363 92 A HN 0.568 nan 8.150 nan 0.000 0.463 93 I N 1.406 122.030 120.570 0.089 0.000 2.352 93 I HA 0.316 4.484 4.170 -0.002 0.000 0.290 93 I C -0.843 175.251 176.117 -0.037 0.000 1.036 93 I CA 0.052 61.364 61.300 0.021 0.000 1.336 93 I CB -0.133 37.813 38.000 -0.090 0.000 1.407 93 I HN 0.513 nan 8.210 nan 0.000 0.497 94 Y N 6.450 126.708 120.300 -0.071 0.000 2.323 94 Y HA 0.381 4.929 4.550 -0.002 0.000 0.331 94 Y C -0.322 175.621 175.900 0.071 0.000 1.092 94 Y CA -0.296 57.877 58.100 0.121 0.000 1.150 94 Y CB 1.046 39.611 38.460 0.174 0.000 1.200 94 Y HN 0.324 nan 8.280 nan 0.000 0.472 95 Y N 1.418 122.043 120.300 0.541 0.000 2.364 95 Y HA 0.409 4.958 4.550 -0.003 0.000 0.340 95 Y C -0.005 176.096 175.900 0.335 0.000 0.975 95 Y CA -1.014 57.360 58.100 0.456 0.000 1.089 95 Y CB 1.464 40.215 38.460 0.484 0.000 1.192 95 Y HN 0.654 nan 8.280 nan 0.000 0.454 96 c N 3.383 122.075 118.600 0.152 0.000 2.463 96 c HA 0.923 5.492 4.570 -0.002 0.000 0.380 96 c C 0.083 174.012 174.090 -0.268 0.000 1.264 96 c CA -0.092 55.941 56.329 -0.493 0.000 2.161 96 c CB -1.185 40.974 42.510 -0.585 0.000 2.515 96 c HN 0.908 nan 8.230 nan 0.000 0.565 97 A N 3.694 126.257 122.820 -0.428 0.000 2.556 97 A HA 0.981 5.299 4.320 -0.002 0.000 0.294 97 A C -0.953 176.495 177.584 -0.226 0.000 1.091 97 A CA 0.015 51.695 52.037 -0.594 0.000 0.704 97 A CB 1.389 19.624 19.000 -1.275 0.000 1.300 97 A HN 2.125 nan 8.150 nan 0.000 0.406 98 A N 0.405 123.129 122.820 -0.160 0.000 2.572 98 A HA 0.708 5.026 4.320 -0.002 0.000 0.295 98 A C -1.915 175.572 177.584 -0.162 0.000 1.072 98 A CA -0.361 51.656 52.037 -0.034 0.000 0.691 98 A CB 1.617 20.612 19.000 -0.008 0.000 1.291 98 A HN 0.774 nan 8.150 nan 0.000 0.404 99 D N 1.071 121.287 120.400 -0.307 0.000 2.414 99 D HA 0.460 5.099 4.640 -0.002 0.000 0.232 99 D C 0.516 176.718 176.300 -0.164 0.000 1.070 99 D CA -0.097 53.687 54.000 -0.361 0.000 0.839 99 D CB 1.518 41.991 40.800 -0.546 0.000 1.079 99 D HN 0.225 nan 8.370 nan 0.000 0.521 100 S N 1.531 117.176 115.700 -0.091 0.000 2.527 100 S HA 0.007 4.475 4.470 -0.002 0.000 0.222 100 S C 0.840 175.356 174.600 -0.140 0.000 0.985 100 S CA 0.058 58.265 58.200 0.012 0.000 0.921 100 S CB 0.131 63.445 63.200 0.190 0.000 0.772 100 S HN 0.500 nan 8.310 nan 0.000 0.529 101 T N 4.086 118.434 114.554 -0.343 0.000 2.834 101 T HA 0.181 4.530 4.350 -0.002 0.000 0.298 101 T C 0.053 174.330 174.700 -0.706 0.000 0.966 101 T CA 0.091 61.813 62.100 -0.630 0.000 1.141 101 T CB 0.180 68.387 68.868 -1.101 0.000 0.905 101 T HN 0.047 nan 8.240 nan 0.000 0.535 102 I N 4.969 125.263 120.570 -0.461 0.000 2.256 102 I HA 0.190 4.358 4.170 -0.002 0.000 0.294 102 I C 0.179 176.058 176.117 -0.397 0.000 1.127 102 I CA -0.973 60.188 61.300 -0.231 0.000 1.247 102 I CB -1.052 36.925 38.000 -0.037 0.000 1.460 102 I HN 0.609 nan 8.210 nan 0.000 0.511 103 Y N 3.385 123.347 120.300 -0.565 0.000 2.683 103 Y HA 0.082 4.631 4.550 -0.002 0.000 0.340 103 Y C 1.634 177.448 175.900 -0.144 0.000 1.245 103 Y CA 0.389 58.223 58.100 -0.443 0.000 1.485 103 Y CB 0.604 38.658 38.460 -0.676 0.000 1.328 103 Y HN 0.648 nan 8.280 nan 0.000 0.603 104 A N 1.768 124.619 122.820 0.052 0.000 1.840 104 A HA -0.021 4.298 4.320 -0.002 0.000 0.214 104 A C 1.162 178.826 177.584 0.133 0.000 1.198 104 A CA 1.105 53.185 52.037 0.072 0.000 0.608 104 A CB -0.606 18.419 19.000 0.041 0.000 0.839 104 A HN 0.600 nan 8.150 nan 0.000 0.443 105 S N -2.135 113.653 115.700 0.147 0.000 2.693 105 S HA 0.463 4.932 4.470 -0.002 0.000 0.276 105 S C -0.426 174.331 174.600 0.261 0.000 1.192 105 S CA -0.533 57.778 58.200 0.185 0.000 0.994 105 S CB 0.416 63.705 63.200 0.149 0.000 1.012 105 S HN 0.346 nan 8.310 nan 0.000 0.550 106 Y N 1.798 122.202 120.300 0.173 0.000 2.712 106 Y HA 0.170 4.719 4.550 -0.002 0.000 0.333 106 Y C -0.644 175.388 175.900 0.221 0.000 1.225 106 Y CA 0.213 58.449 58.100 0.227 0.000 1.499 106 Y CB 0.070 38.625 38.460 0.159 0.000 1.288 106 Y HN 0.563 nan 8.280 nan 0.000 0.575 107 Y N 5.235 125.215 120.300 -0.532 0.000 2.361 107 Y HA 0.368 4.917 4.550 -0.002 0.000 0.337 107 Y C -0.851 174.693 175.900 -0.593 0.000 0.965 107 Y CA -1.257 56.508 58.100 -0.558 0.000 1.091 107 Y CB 1.037 38.860 38.460 -1.061 0.000 1.182 107 Y HN 0.647 nan 8.280 nan 0.000 0.450 108 E N 5.024 124.680 120.200 -0.906 0.000 2.180 108 E HA 0.133 4.481 4.350 -0.002 0.000 0.283 108 E C 0.129 175.974 176.600 -1.258 0.000 1.061 108 E CA -0.247 55.618 56.400 -0.891 0.000 0.861 108 E CB 0.635 29.843 29.700 -0.820 0.000 1.056 108 E HN 0.838 nan 8.360 nan 0.000 0.407 109 c N 2.878 120.947 118.600 -0.886 0.000 2.422 109 c HA -0.074 4.494 4.570 -0.002 0.000 0.286 109 c C 2.292 175.996 174.090 -0.643 0.000 1.412 109 c CA 0.923 56.945 56.329 -0.513 0.000 1.786 109 c CB -1.039 41.423 42.510 -0.080 0.000 1.835 109 c HN 0.970 nan 8.230 nan 0.000 0.533 110 G N -0.697 107.195 108.800 -1.514 0.000 2.534 110 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.217 110 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.217 110 G C 1.246 175.896 174.900 -0.418 0.000 1.128 110 G CA 0.430 44.993 45.100 -0.895 0.000 0.784 110 G HN 0.613 nan 8.290 nan 0.000 0.542 111 H N 0.991 119.835 119.070 -0.377 0.000 2.319 111 H HA -0.115 4.439 4.556 -0.003 0.000 0.297 111 H C 2.838 178.220 175.328 0.089 0.000 1.097 111 H CA 1.469 57.427 56.048 -0.150 0.000 1.285 111 H CB -0.803 28.818 29.762 -0.235 0.000 1.368 111 H HN 0.366 nan 8.280 nan 0.000 0.495 112 G N 0.484 109.517 108.800 0.389 0.000 2.509 112 G HA2 -0.153 3.805 3.960 -0.002 0.000 0.218 112 G HA3 -0.153 3.805 3.960 -0.002 0.000 0.218 112 G C 1.783 176.932 174.900 0.415 0.000 1.124 112 G CA 0.154 45.588 45.100 0.556 0.000 0.776 112 G HN 0.184 nan 8.290 nan 0.000 0.547 113 L N 1.743 123.060 121.223 0.156 0.000 2.083 113 L HA -0.029 4.309 4.340 -0.002 0.000 0.209 113 L C 2.799 179.712 176.870 0.073 0.000 1.083 113 L CA 2.189 56.999 54.840 -0.050 0.000 0.752 113 L CB -0.322 41.645 42.059 -0.153 0.000 0.899 113 L HN 0.368 nan 8.230 nan 0.000 0.433 114 S N -3.802 111.964 115.700 0.109 0.000 2.554 114 S HA 0.090 4.558 4.470 -0.002 0.000 0.226 114 S C 0.955 175.636 174.600 0.134 0.000 0.980 114 S CA 0.213 58.476 58.200 0.105 0.000 0.939 114 S CB -0.406 62.836 63.200 0.071 0.000 0.832 114 S HN 0.434 nan 8.310 nan 0.000 0.486 115 T N -1.881 112.792 114.554 0.198 0.000 3.308 115 T HA 0.583 4.932 4.350 -0.002 0.000 0.270 115 T C 1.172 176.012 174.700 0.234 0.000 0.992 115 T CA 0.057 62.270 62.100 0.188 0.000 0.931 115 T CB -0.223 68.768 68.868 0.204 0.000 1.142 115 T HN 0.960 nan 8.240 nan 0.000 0.525 116 G N 0.714 109.647 108.800 0.223 0.000 2.225 116 G HA2 0.073 4.031 3.960 -0.002 0.000 0.267 116 G HA3 0.073 4.031 3.960 -0.002 0.000 0.267 116 G C 1.088 176.137 174.900 0.248 0.000 1.024 116 G CA 0.218 45.437 45.100 0.197 0.000 0.784 116 G HN 1.962 nan 8.290 nan 0.000 0.507 117 G N -1.993 107.061 108.800 0.424 0.000 2.147 117 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.244 117 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.244 117 G C 0.371 175.575 174.900 0.506 0.000 1.005 117 G CA 0.608 45.967 45.100 0.432 0.000 0.713 117 G HN 1.972 nan 8.290 nan 0.000 0.515 118 Y N 0.693 121.192 120.300 0.332 0.000 2.717 118 Y HA 0.322 4.870 4.550 -0.003 0.000 0.330 118 Y C 1.674 177.754 175.900 0.300 0.000 1.217 118 Y CA 1.689 59.942 58.100 0.255 0.000 1.506 118 Y CB 0.562 39.131 38.460 0.182 0.000 1.268 118 Y HN 1.278 nan 8.280 nan 0.000 0.561 119 G N 3.694 112.254 108.800 -0.400 0.000 2.317 119 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.227 119 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.227 119 G C -0.236 174.526 174.900 -0.230 0.000 1.042 119 G CA 0.035 44.931 45.100 -0.340 0.000 0.623 119 G HN 0.615 nan 8.290 nan 0.000 0.509 120 Y N 3.397 123.677 120.300 -0.034 0.000 2.624 120 Y HA 0.333 4.881 4.550 -0.003 0.000 0.354 120 Y C 1.633 177.494 175.900 -0.066 0.000 1.051 120 Y CA 0.172 58.184 58.100 -0.147 0.000 1.377 120 Y CB 0.564 38.808 38.460 -0.359 0.000 1.168 120 Y HN 0.398 nan 8.280 nan 0.000 0.525 121 D N -0.680 119.696 120.400 -0.040 0.000 2.346 121 D HA 0.005 4.644 4.640 -0.002 0.000 0.206 121 D C -0.087 176.246 176.300 0.056 0.000 1.001 121 D CA 0.219 54.244 54.000 0.041 0.000 0.871 121 D CB 0.395 41.170 40.800 -0.042 0.000 0.943 121 D HN 0.274 nan 8.370 nan 0.000 0.518 122 S N 0.012 115.624 115.700 -0.146 0.000 2.482 122 S HA 0.487 4.955 4.470 -0.002 0.000 0.303 122 S C -1.355 172.974 174.600 -0.451 0.000 1.091 122 S CA -0.785 57.336 58.200 -0.131 0.000 1.057 122 S CB 1.206 64.359 63.200 -0.079 0.000 1.031 122 S HN 0.201 nan 8.310 nan 0.000 0.485 123 W N 0.605 121.891 121.300 -0.025 0.000 3.022 123 W HA 0.632 5.291 4.660 -0.002 0.000 0.335 123 W C 0.447 176.988 176.519 0.037 0.000 1.133 123 W CA -0.736 56.595 57.345 -0.022 0.000 1.219 123 W CB 1.139 30.535 29.460 -0.107 0.000 1.409 123 W HN 0.838 nan 8.180 nan 0.000 0.507 124 G N -0.026 108.961 108.800 0.311 0.000 2.580 124 G HA2 0.427 4.386 3.960 -0.002 0.000 0.278 124 G HA3 0.427 4.386 3.960 -0.002 0.000 0.278 124 G C 0.628 175.758 174.900 0.383 0.000 1.212 124 G CA 0.226 45.482 45.100 0.260 0.000 0.939 124 G HN 0.660 nan 8.290 nan 0.000 0.513 125 Q N -1.209 118.748 119.800 0.261 0.000 2.230 125 Q HA 0.424 4.762 4.340 -0.002 0.000 0.202 125 Q C 1.450 177.602 176.000 0.254 0.000 0.963 125 Q CA 1.672 57.627 55.803 0.253 0.000 0.866 125 Q CB -0.453 28.371 28.738 0.143 0.000 0.931 125 Q HN 2.650 nan 8.270 nan 0.000 0.452 126 G N -1.395 107.445 108.800 0.066 0.000 3.055 126 G HA2 0.223 4.182 3.960 -0.002 0.000 0.685 126 G HA3 0.223 4.182 3.960 -0.002 0.000 0.685 126 G C -0.437 174.383 174.900 -0.134 0.000 1.212 126 G CA -0.282 44.575 45.100 -0.404 0.000 0.822 126 G HN 0.656 nan 8.290 nan 0.000 0.610 127 T N 2.082 116.589 114.554 -0.078 0.000 2.812 127 T HA 0.544 4.892 4.350 -0.002 0.000 0.282 127 T C 0.199 174.928 174.700 0.048 0.000 0.990 127 T CA -0.434 61.683 62.100 0.028 0.000 0.960 127 T CB 1.777 70.701 68.868 0.094 0.000 0.948 127 T HN 0.836 nan 8.240 nan 0.000 0.438 128 Q N 2.453 122.272 119.800 0.033 0.000 2.313 128 Q HA 0.435 4.774 4.340 -0.002 0.000 0.266 128 Q C -1.174 174.849 176.000 0.037 0.000 0.989 128 Q CA -0.014 55.822 55.803 0.054 0.000 0.890 128 Q CB 0.519 29.278 28.738 0.035 0.000 1.200 128 Q HN 0.473 nan 8.270 nan 0.000 0.396 129 V N 4.345 124.306 119.914 0.079 0.000 2.483 129 V HA 0.490 4.608 4.120 -0.002 0.000 0.297 129 V C -0.767 175.360 176.094 0.056 0.000 1.027 129 V CA -0.639 61.655 62.300 -0.010 0.000 0.855 129 V CB 2.173 33.883 31.823 -0.189 0.000 0.995 129 V HN 0.892 nan 8.190 nan 0.000 0.424 130 T N 4.428 118.993 114.554 0.018 0.000 2.840 130 T HA 0.573 4.922 4.350 -0.002 0.000 0.287 130 T C -0.586 174.126 174.700 0.020 0.000 0.991 130 T CA -0.416 61.704 62.100 0.034 0.000 0.964 130 T CB 1.652 70.535 68.868 0.026 0.000 0.954 130 T HN 0.306 nan 8.240 nan 0.000 0.438 131 V N 3.924 123.860 119.914 0.037 0.000 2.378 131 V HA 0.488 4.606 4.120 -0.002 0.000 0.288 131 V C 0.606 176.717 176.094 0.029 0.000 1.016 131 V CA -0.847 61.470 62.300 0.029 0.000 0.840 131 V CB 1.298 33.149 31.823 0.046 0.000 0.994 131 V HN 1.065 nan 8.190 nan 0.000 0.431 132 S N 0.000 115.711 115.700 0.018 0.000 2.498 132 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 132 S CA 0.000 58.210 58.200 0.017 0.000 1.107 132 S CB 0.000 63.207 63.200 0.011 0.000 0.593 132 S HN 0.000 nan 8.310 nan 0.000 0.517