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 1ugx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GKAFDDGAFT GIREINLSYN KETAIGDFQV VYDLNGSPYV GQNHVSFITG DATA SEQUENCE FTPVKISLDF PSEYIMEVSG YTGNVSGYVV VRSLTFKTNK KTYGPYGVTS DATA SEQUENCE GTPFNLPIEN GLIVGFKGSI GYWLDYFSMY LSL 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.955 174.900 0.092 0.000 0.946 1 G CA 0.000 45.071 45.100 -0.049 0.000 0.502 2 K N 0.465 120.936 120.400 0.118 0.000 2.262 2 K HA 0.646 4.965 4.320 -0.003 0.000 0.282 2 K C 0.486 177.162 176.600 0.126 0.000 1.066 2 K CA -0.228 56.173 56.287 0.192 0.000 0.901 2 K CB 0.907 33.589 32.500 0.304 0.000 1.089 2 K HN 0.798 nan 8.250 nan 0.000 0.476 3 A N 4.175 127.058 122.820 0.105 0.000 2.407 3 A HA 0.437 4.756 4.320 -0.003 0.000 0.248 3 A C -0.513 177.156 177.584 0.143 0.000 1.082 3 A CA -0.316 51.753 52.037 0.052 0.000 0.785 3 A CB -0.106 18.930 19.000 0.060 0.000 1.020 3 A HN 0.735 nan 8.150 nan 0.000 0.489 4 F N -0.620 119.303 119.950 -0.045 0.000 2.626 4 F HA 0.782 5.307 4.527 -0.002 0.000 0.311 4 F C -1.095 174.711 175.800 0.011 0.000 1.088 4 F CA -1.301 56.654 58.000 -0.074 0.000 0.949 4 F CB 1.992 40.714 39.000 -0.463 0.000 1.322 4 F HN 0.392 nan 8.300 nan 0.000 0.461 5 D N 1.545 122.084 120.400 0.230 0.000 2.365 5 D HA 0.205 4.843 4.640 -0.003 0.000 0.235 5 D C -0.473 176.042 176.300 0.358 0.000 1.368 5 D CA -0.236 53.896 54.000 0.220 0.000 1.001 5 D CB 1.110 42.004 40.800 0.156 0.000 1.364 5 D HN 0.590 nan 8.370 nan 0.000 0.577 6 D N 2.056 122.754 120.400 0.498 0.000 2.224 6 D HA 0.195 4.833 4.640 -0.003 0.000 0.205 6 D C 1.377 177.798 176.300 0.201 0.000 0.965 6 D CA 1.584 55.874 54.000 0.483 0.000 0.852 6 D CB 0.077 41.284 40.800 0.679 0.000 0.947 6 D HN 0.754 nan 8.370 nan 0.000 0.494 7 G N 0.029 108.782 108.800 -0.079 0.000 2.627 7 G HA2 0.126 4.084 3.960 -0.003 0.000 0.214 7 G HA3 0.126 4.084 3.960 -0.003 0.000 0.214 7 G C -0.596 173.678 174.900 -1.043 0.000 1.331 7 G CA -0.320 44.422 45.100 -0.597 0.000 0.891 7 G HN 0.515 nan 8.290 nan 0.000 0.539 8 A N -0.749 121.432 122.820 -1.066 0.000 2.324 8 A HA 0.962 5.281 4.320 -0.003 0.000 0.330 8 A C -0.487 176.536 177.584 -0.935 0.000 1.165 8 A CA -0.153 51.407 52.037 -0.795 0.000 0.813 8 A CB 0.871 19.585 19.000 -0.477 0.000 1.197 8 A HN 1.281 nan 8.150 nan 0.000 0.484 9 F N -0.537 119.194 119.950 -0.364 0.000 2.953 9 F HA 0.482 5.008 4.527 -0.002 0.000 0.360 9 F C 1.567 177.308 175.800 -0.099 0.000 1.249 9 F CA -0.152 57.687 58.000 -0.270 0.000 1.063 9 F CB 0.907 39.704 39.000 -0.339 0.000 1.500 9 F HN 0.439 nan 8.300 nan 0.000 0.517 10 T N -0.633 114.040 114.554 0.198 0.000 3.057 10 T HA 0.507 4.856 4.350 -0.003 0.000 0.254 10 T C 0.372 175.203 174.700 0.219 0.000 1.094 10 T CA 0.665 62.861 62.100 0.160 0.000 1.088 10 T CB 0.160 69.121 68.868 0.156 0.000 0.934 10 T HN 0.849 nan 8.240 nan 0.000 0.497 11 G N 0.388 109.326 108.800 0.230 0.000 2.321 11 G HA2 0.523 4.481 3.960 -0.003 0.000 0.296 11 G HA3 0.523 4.481 3.960 -0.003 0.000 0.296 11 G C -2.222 172.772 174.900 0.157 0.000 1.287 11 G CA -1.006 44.246 45.100 0.254 0.000 0.846 11 G HN 0.203 nan 8.290 nan 0.000 0.508 12 I N 0.208 120.843 120.570 0.110 0.000 2.498 12 I HA 0.471 4.639 4.170 -0.003 0.000 0.290 12 I C 0.897 176.930 176.117 -0.141 0.000 1.032 12 I CA -0.769 60.517 61.300 -0.024 0.000 1.073 12 I CB 2.584 40.631 38.000 0.079 0.000 1.251 12 I HN 0.607 nan 8.210 nan 0.000 0.426 13 R N 2.469 122.798 120.500 -0.284 0.000 2.191 13 R HA 0.266 4.605 4.340 -0.003 0.000 0.196 13 R C 0.133 176.311 176.300 -0.203 0.000 0.991 13 R CA 0.275 56.230 56.100 -0.240 0.000 1.075 13 R CB 0.831 30.943 30.300 -0.312 0.000 1.040 13 R HN 0.608 nan 8.270 nan 0.000 0.526 14 E N 0.358 120.382 120.200 -0.294 0.000 2.375 14 E HA 0.355 4.703 4.350 -0.003 0.000 0.280 14 E C -1.580 174.753 176.600 -0.445 0.000 0.972 14 E CA -0.503 55.701 56.400 -0.326 0.000 0.782 14 E CB 1.851 31.389 29.700 -0.271 0.000 1.229 14 E HN -0.046 nan 8.360 nan 0.000 0.439 15 I N 3.010 123.285 120.570 -0.492 0.000 2.498 15 I HA 0.392 4.561 4.170 -0.003 0.000 0.290 15 I C -0.800 174.993 176.117 -0.539 0.000 1.032 15 I CA -0.947 59.974 61.300 -0.632 0.000 1.073 15 I CB 1.884 39.418 38.000 -0.777 0.000 1.251 15 I HN 0.334 nan 8.210 nan 0.000 0.426 16 N N 7.497 125.857 118.700 -0.567 0.000 2.442 16 N HA 0.621 5.360 4.740 -0.003 0.000 0.274 16 N C -1.250 174.006 175.510 -0.424 0.000 1.002 16 N CA -0.445 52.353 53.050 -0.419 0.000 0.910 16 N CB 2.472 40.749 38.487 -0.350 0.000 1.244 16 N HN 0.391 nan 8.380 nan 0.000 0.492 17 L N -0.560 120.487 121.223 -0.294 0.000 2.341 17 L HA 0.849 5.188 4.340 -0.003 0.000 0.254 17 L C -0.058 176.764 176.870 -0.079 0.000 1.040 17 L CA -0.922 53.822 54.840 -0.160 0.000 0.837 17 L CB 1.570 43.623 42.059 -0.009 0.000 1.425 17 L HN 0.385 nan 8.230 nan 0.000 0.414 18 S N -0.533 115.147 115.700 -0.033 0.000 2.570 18 S HA 0.926 5.394 4.470 -0.003 0.000 0.286 18 S C -1.150 173.527 174.600 0.128 0.000 1.099 18 S CA -0.480 57.718 58.200 -0.003 0.000 0.913 18 S CB 1.577 64.730 63.200 -0.078 0.000 1.085 18 S HN 1.271 nan 8.310 nan 0.000 0.480 19 Y N -0.652 119.751 120.300 0.172 0.000 2.655 19 Y HA 0.747 5.295 4.550 -0.003 0.000 0.336 19 Y C -1.234 174.920 175.900 0.423 0.000 1.154 19 Y CA -1.195 57.084 58.100 0.297 0.000 1.055 19 Y CB 1.129 39.720 38.460 0.218 0.000 1.295 19 Y HN 0.739 nan 8.280 nan 0.000 0.465 20 N N 1.428 120.419 118.700 0.486 0.000 2.410 20 N HA 0.168 4.907 4.740 -0.003 0.000 0.287 20 N C -0.231 175.445 175.510 0.278 0.000 1.044 20 N CA -0.668 52.529 53.050 0.244 0.000 0.881 20 N CB 2.016 40.595 38.487 0.153 0.000 1.405 20 N HN 0.962 nan 8.380 nan 0.000 0.490 21 K N 1.783 122.330 120.400 0.245 0.000 2.585 21 K HA -0.007 4.312 4.320 -0.003 0.000 0.194 21 K C 0.268 176.924 176.600 0.095 0.000 1.037 21 K CA 1.213 57.620 56.287 0.201 0.000 0.964 21 K CB 0.305 32.913 32.500 0.181 0.000 0.787 21 K HN 0.532 nan 8.250 nan 0.000 0.488 22 E N 0.543 120.785 120.200 0.069 0.000 2.447 22 E HA -0.007 4.342 4.350 -0.003 0.000 0.204 22 E C 0.955 177.546 176.600 -0.016 0.000 0.977 22 E CA 0.883 57.296 56.400 0.021 0.000 0.950 22 E CB 0.886 30.596 29.700 0.016 0.000 0.975 22 E HN 0.573 nan 8.360 nan 0.000 0.496 23 T N -1.698 112.851 114.554 -0.009 0.000 3.216 23 T HA 0.679 5.028 4.350 -0.003 0.000 0.167 23 T C 0.560 175.145 174.700 -0.192 0.000 0.905 23 T CA 0.218 62.214 62.100 -0.172 0.000 1.042 23 T CB 0.501 69.252 68.868 -0.196 0.000 1.787 23 T HN 0.069 nan 8.240 nan 0.000 0.355 24 A N -0.132 122.639 122.820 -0.081 0.000 2.588 24 A HA 0.657 4.975 4.320 -0.003 0.000 0.309 24 A C -1.480 176.306 177.584 0.337 0.000 1.173 24 A CA -0.860 51.208 52.037 0.052 0.000 0.631 24 A CB 0.122 19.039 19.000 -0.139 0.000 1.364 24 A HN 0.482 nan 8.150 nan 0.000 0.526 25 I N 1.353 122.085 120.570 0.270 0.000 2.634 25 I HA 0.363 4.531 4.170 -0.003 0.000 0.284 25 I C 1.251 177.418 176.117 0.084 0.000 1.124 25 I CA 1.123 62.551 61.300 0.213 0.000 1.417 25 I CB 0.341 38.421 38.000 0.133 0.000 1.396 25 I HN 0.873 nan 8.210 nan 0.000 0.571 26 G N 5.725 114.332 108.800 -0.322 0.000 2.583 26 G HA2 0.097 4.055 3.960 -0.003 0.000 0.214 26 G HA3 0.097 4.055 3.960 -0.003 0.000 0.214 26 G C -0.062 174.542 174.900 -0.494 0.000 2.072 26 G CA -0.152 44.386 45.100 -0.936 0.000 0.745 26 G HN 0.556 nan 8.290 nan 0.000 0.762 27 D N 0.070 120.186 120.400 -0.472 0.000 2.362 27 D HA 0.427 5.066 4.640 -0.003 0.000 0.242 27 D C -1.429 174.832 176.300 -0.064 0.000 1.132 27 D CA 0.451 54.316 54.000 -0.226 0.000 0.907 27 D CB 2.125 42.799 40.800 -0.210 0.000 1.195 27 D HN 0.018 nan 8.370 nan 0.000 0.429 28 F N 1.061 120.860 119.950 -0.251 0.000 2.588 28 F HA 0.197 4.723 4.527 -0.002 0.000 0.318 28 F C -1.168 174.470 175.800 -0.269 0.000 1.155 28 F CA -0.509 57.337 58.000 -0.256 0.000 0.967 28 F CB 1.703 40.553 39.000 -0.250 0.000 1.236 28 F HN 0.046 nan 8.300 nan 0.000 0.455 29 Q N 5.209 124.536 119.800 -0.788 0.000 2.340 29 Q HA 0.651 4.989 4.340 -0.003 0.000 0.276 29 Q C -2.268 173.265 176.000 -0.778 0.000 1.048 29 Q CA -0.605 54.827 55.803 -0.617 0.000 0.832 29 Q CB 2.819 31.289 28.738 -0.447 0.000 1.373 29 Q HN 0.568 nan 8.270 nan 0.000 0.409 30 V N 2.271 121.815 119.914 -0.617 0.000 2.709 30 V HA 0.528 4.646 4.120 -0.003 0.000 0.308 30 V C -0.386 175.301 176.094 -0.679 0.000 1.062 30 V CA -0.828 61.020 62.300 -0.752 0.000 0.901 30 V CB 2.144 33.400 31.823 -0.945 0.000 1.003 30 V HN 0.581 nan 8.190 nan 0.000 0.425 31 V N 4.870 124.421 119.914 -0.604 0.000 2.333 31 V HA 0.427 4.545 4.120 -0.003 0.000 0.274 31 V C -0.630 175.173 176.094 -0.486 0.000 1.028 31 V CA -0.475 61.568 62.300 -0.428 0.000 0.851 31 V CB 0.514 32.150 31.823 -0.312 0.000 1.000 31 V HN 0.723 nan 8.190 nan 0.000 0.456 32 Y N 2.120 122.240 120.300 -0.300 0.000 2.408 32 Y HA 0.467 5.015 4.550 -0.003 0.000 0.324 32 Y C 0.462 176.195 175.900 -0.279 0.000 1.302 32 Y CA -0.679 57.215 58.100 -0.342 0.000 1.384 32 Y CB 0.861 38.893 38.460 -0.714 0.000 1.367 32 Y HN 0.615 nan 8.280 nan 0.000 0.525 33 D N 0.612 120.954 120.400 -0.097 0.000 2.168 33 D HA 0.399 5.038 4.640 -0.003 0.000 0.246 33 D C -1.738 174.604 176.300 0.070 0.000 1.050 33 D CA -0.438 53.444 54.000 -0.196 0.000 0.857 33 D CB 1.103 41.554 40.800 -0.581 0.000 1.169 33 D HN 0.340 nan 8.370 nan 0.000 0.453 34 L N 3.853 125.142 121.223 0.110 0.000 2.417 34 L HA 0.442 4.781 4.340 -0.003 0.000 0.259 34 L C -0.731 176.203 176.870 0.108 0.000 1.023 34 L CA -0.280 54.650 54.840 0.151 0.000 0.901 34 L CB -0.090 42.082 42.059 0.188 0.000 1.227 34 L HN 0.699 nan 8.230 nan 0.000 0.454 35 N N 3.892 122.654 118.700 0.103 0.000 2.725 35 N HA -0.192 4.546 4.740 -0.003 0.000 0.251 35 N C 0.949 176.526 175.510 0.112 0.000 1.031 35 N CA 0.874 53.981 53.050 0.096 0.000 0.720 35 N CB -0.996 37.527 38.487 0.060 0.000 0.930 35 N HN 1.170 nan 8.380 nan 0.000 0.543 36 G N -2.485 106.407 108.800 0.155 0.000 2.194 36 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.236 36 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.236 36 G C 0.009 174.985 174.900 0.127 0.000 0.987 36 G CA 0.279 45.481 45.100 0.170 0.000 0.635 36 G HN 0.509 nan 8.290 nan 0.000 0.520 37 S N 1.405 117.160 115.700 0.091 0.000 2.536 37 S HA 0.719 5.188 4.470 -0.003 0.000 0.298 37 S C -2.812 171.814 174.600 0.043 0.000 1.083 37 S CA -1.123 57.117 58.200 0.067 0.000 0.995 37 S CB 2.812 66.056 63.200 0.075 0.000 1.058 37 S HN 0.128 nan 8.310 nan 0.000 0.488 38 P HA 0.259 nan 4.420 nan 0.000 0.271 38 P C -1.472 175.856 177.300 0.047 0.000 1.216 38 P CA -0.119 62.965 63.100 -0.027 0.000 0.776 38 P CB 0.202 31.863 31.700 -0.065 0.000 0.881 39 Y N 2.776 123.026 120.300 -0.083 0.000 2.327 39 Y HA 0.366 4.915 4.550 -0.002 0.000 0.325 39 Y C -0.992 174.847 175.900 -0.102 0.000 0.999 39 Y CA -0.988 57.081 58.100 -0.051 0.000 1.195 39 Y CB 1.158 39.625 38.460 0.013 0.000 1.132 39 Y HN 0.014 nan 8.280 nan 0.000 0.455 40 V N 6.916 126.552 119.914 -0.462 0.000 2.415 40 V HA 0.319 4.437 4.120 -0.003 0.000 0.267 40 V C 1.003 176.908 176.094 -0.314 0.000 1.042 40 V CA 0.263 62.356 62.300 -0.344 0.000 1.000 40 V CB 0.205 31.844 31.823 -0.307 0.000 1.015 40 V HN 0.967 nan 8.190 nan 0.000 0.478 41 G N 3.730 112.475 108.800 -0.092 0.000 2.606 41 G HA2 0.291 4.249 3.960 -0.003 0.000 0.252 41 G HA3 0.291 4.249 3.960 -0.003 0.000 0.252 41 G C -0.139 174.703 174.900 -0.096 0.000 1.206 41 G CA -0.352 44.798 45.100 0.084 0.000 0.861 41 G HN 0.739 nan 8.290 nan 0.000 0.561 42 Q N -0.246 119.513 119.800 -0.068 0.000 2.395 42 Q HA -0.011 4.328 4.340 -0.003 0.000 0.271 42 Q C -0.058 175.575 176.000 -0.612 0.000 1.026 42 Q CA -0.365 55.282 55.803 -0.261 0.000 0.900 42 Q CB 0.370 29.021 28.738 -0.145 0.000 1.266 42 Q HN 0.518 nan 8.270 nan 0.000 0.430 43 N N 2.263 120.679 118.700 -0.473 0.000 2.422 43 N HA 0.048 4.787 4.740 -0.003 0.000 0.264 43 N C -1.509 173.685 175.510 -0.526 0.000 1.063 43 N CA -0.078 52.689 53.050 -0.473 0.000 0.959 43 N CB 0.528 38.850 38.487 -0.275 0.000 1.087 43 N HN 0.462 nan 8.380 nan 0.000 0.483 44 H N 3.034 121.964 119.070 -0.233 0.000 2.690 44 H HA 0.264 4.819 4.556 -0.002 0.000 0.289 44 H C -0.097 175.112 175.328 -0.199 0.000 1.089 44 H CA -0.625 55.264 56.048 -0.265 0.000 1.299 44 H CB 0.170 29.559 29.762 -0.621 0.000 1.405 44 H HN 0.322 nan 8.280 nan 0.000 0.463 45 V N 0.868 120.756 119.914 -0.043 0.000 2.713 45 V HA 0.456 4.574 4.120 -0.003 0.000 0.307 45 V C 0.854 176.912 176.094 -0.060 0.000 1.052 45 V CA -1.016 61.246 62.300 -0.063 0.000 0.967 45 V CB 1.880 33.683 31.823 -0.033 0.000 1.019 45 V HN 0.637 nan 8.190 nan 0.000 0.459 46 S N 1.847 117.469 115.700 -0.131 0.000 2.584 46 S HA 0.306 4.774 4.470 -0.003 0.000 0.270 46 S C 0.620 175.251 174.600 0.051 0.000 1.346 46 S CA -0.251 57.847 58.200 -0.170 0.000 1.018 46 S CB 0.167 63.248 63.200 -0.198 0.000 0.899 46 S HN 0.588 nan 8.310 nan 0.000 0.542 47 F N 2.124 122.049 119.950 -0.041 0.000 2.502 47 F HA 0.221 4.747 4.527 -0.003 0.000 0.298 47 F C 1.016 176.733 175.800 -0.138 0.000 1.111 47 F CA -0.164 57.813 58.000 -0.038 0.000 1.445 47 F CB -1.026 38.019 39.000 0.076 0.000 1.081 47 F HN 0.511 nan 8.300 nan 0.000 0.558 48 I N -3.095 117.455 120.570 -0.033 0.000 3.436 48 I HA 0.707 4.875 4.170 -0.003 0.000 0.296 48 I C 0.284 176.423 176.117 0.036 0.000 1.143 48 I CA -0.861 60.349 61.300 -0.149 0.000 1.009 48 I CB 1.760 39.462 38.000 -0.498 0.000 1.301 48 I HN -0.137 nan 8.210 nan 0.000 0.503 49 T N -2.681 111.828 114.554 -0.075 0.000 2.762 49 T HA 0.715 5.063 4.350 -0.003 0.000 0.272 49 T C 0.637 175.159 174.700 -0.297 0.000 0.982 49 T CA -0.358 61.719 62.100 -0.039 0.000 1.013 49 T CB 0.973 69.817 68.868 -0.040 0.000 1.309 49 T HN 1.840 nan 8.240 nan 0.000 0.572 50 G N -0.203 108.462 108.800 -0.225 0.000 2.134 50 G HA2 -0.110 3.849 3.960 -0.003 0.000 0.209 50 G HA3 -0.110 3.849 3.960 -0.003 0.000 0.209 50 G C -0.282 174.377 174.900 -0.401 0.000 0.993 50 G CA -0.376 44.536 45.100 -0.312 0.000 0.669 50 G HN 0.635 nan 8.290 nan 0.000 0.519 51 F N 0.878 120.788 119.950 -0.067 0.000 2.403 51 F HA 0.657 5.183 4.527 -0.003 0.000 0.326 51 F C 0.997 176.681 175.800 -0.194 0.000 1.081 51 F CA -0.380 57.556 58.000 -0.108 0.000 1.041 51 F CB 1.604 40.563 39.000 -0.068 0.000 1.234 51 F HN -0.075 nan 8.300 nan 0.000 0.503 52 T N 4.456 118.909 114.554 -0.169 0.000 2.749 52 T HA 0.318 4.666 4.350 -0.003 0.000 0.287 52 T C -2.520 171.986 174.700 -0.323 0.000 0.970 52 T CA -1.291 60.610 62.100 -0.332 0.000 0.980 52 T CB 1.040 69.554 68.868 -0.590 0.000 0.924 52 T HN 0.237 nan 8.240 nan 0.000 0.456 53 P HA 0.535 nan 4.420 nan 0.000 0.279 53 P C -0.989 176.284 177.300 -0.044 0.000 1.252 53 P CA -0.563 62.484 63.100 -0.087 0.000 0.811 53 P CB 1.478 33.132 31.700 -0.078 0.000 1.035 54 V N 0.798 120.668 119.914 -0.073 0.000 2.969 54 V HA 0.433 4.551 4.120 -0.003 0.000 0.304 54 V C -1.237 174.750 176.094 -0.178 0.000 1.192 54 V CA -0.847 61.392 62.300 -0.102 0.000 0.962 54 V CB 2.303 34.003 31.823 -0.204 0.000 1.045 54 V HN 0.609 nan 8.190 nan 0.000 0.428 55 K N 5.880 126.197 120.400 -0.139 0.000 2.292 55 K HA 0.671 4.990 4.320 -0.003 0.000 0.257 55 K C -1.427 175.076 176.600 -0.163 0.000 0.940 55 K CA -0.686 55.498 56.287 -0.172 0.000 0.811 55 K CB 1.584 34.007 32.500 -0.129 0.000 1.120 55 K HN 0.719 nan 8.250 nan 0.000 0.428 56 I N 3.501 123.913 120.570 -0.264 0.000 2.428 56 I HA 0.138 4.307 4.170 -0.003 0.000 0.279 56 I C -0.635 175.274 176.117 -0.346 0.000 1.040 56 I CA -0.519 60.574 61.300 -0.346 0.000 1.171 56 I CB 1.771 39.455 38.000 -0.525 0.000 1.312 56 I HN 0.472 nan 8.210 nan 0.000 0.470 57 S N 7.211 122.782 115.700 -0.215 0.000 2.422 57 S HA 0.531 5.000 4.470 -0.003 0.000 0.298 57 S C -0.031 174.505 174.600 -0.106 0.000 1.118 57 S CA -0.573 57.539 58.200 -0.147 0.000 1.083 57 S CB 0.645 63.804 63.200 -0.068 0.000 0.971 57 S HN 0.365 nan 8.310 nan 0.000 0.478 58 L N 2.331 123.493 121.223 -0.101 0.000 2.357 58 L HA 0.378 4.716 4.340 -0.003 0.000 0.273 58 L C 0.525 177.448 176.870 0.088 0.000 1.080 58 L CA -0.772 54.067 54.840 -0.002 0.000 0.803 58 L CB 0.616 42.683 42.059 0.013 0.000 1.174 58 L HN 0.466 nan 8.230 nan 0.000 0.443 59 D N 2.147 122.616 120.400 0.115 0.000 2.688 59 D HA 0.049 4.687 4.640 -0.003 0.000 0.228 59 D C -0.297 176.095 176.300 0.153 0.000 1.116 59 D CA -0.287 53.782 54.000 0.116 0.000 1.023 59 D CB -0.374 40.476 40.800 0.084 0.000 1.100 59 D HN 0.169 nan 8.370 nan 0.000 0.487 60 F N 2.776 122.753 119.950 0.045 0.000 2.529 60 F HA 0.230 4.755 4.527 -0.003 0.000 0.365 60 F C -1.122 174.715 175.800 0.062 0.000 1.102 60 F CA -1.459 56.580 58.000 0.065 0.000 1.271 60 F CB 0.997 40.025 39.000 0.047 0.000 1.120 60 F HN 0.203 nan 8.300 nan 0.000 0.579 61 P HA 0.034 nan 4.420 nan 0.000 0.267 61 P C 0.855 178.011 177.300 -0.241 0.000 1.289 61 P CA 0.634 63.133 63.100 -1.002 0.000 0.866 61 P CB 0.159 31.099 31.700 -1.266 0.000 1.309 62 S N -0.618 115.031 115.700 -0.086 0.000 2.423 62 S HA -0.087 4.382 4.470 -0.003 0.000 0.231 62 S C 0.897 175.558 174.600 0.102 0.000 1.014 62 S CA 0.297 58.517 58.200 0.033 0.000 0.965 62 S CB -0.524 62.685 63.200 0.015 0.000 0.785 62 S HN 0.313 nan 8.310 nan 0.000 0.495 63 E N 0.227 120.487 120.200 0.099 0.000 2.166 63 E HA 0.512 4.861 4.350 -0.003 0.000 0.275 63 E C -1.391 175.318 176.600 0.182 0.000 0.941 63 E CA -1.102 55.332 56.400 0.058 0.000 0.784 63 E CB 0.970 30.717 29.700 0.078 0.000 1.115 63 E HN 0.569 nan 8.360 nan 0.000 0.399 64 Y N 1.395 121.773 120.300 0.131 0.000 2.571 64 Y HA 0.474 5.023 4.550 -0.003 0.000 0.341 64 Y C -0.868 175.135 175.900 0.172 0.000 1.076 64 Y CA -1.388 56.806 58.100 0.157 0.000 1.029 64 Y CB 0.436 38.981 38.460 0.143 0.000 1.308 64 Y HN 0.314 nan 8.280 nan 0.000 0.461 65 I N 3.558 124.339 120.570 0.352 0.000 2.618 65 I HA 0.053 4.221 4.170 -0.003 0.000 0.284 65 I C 0.691 177.017 176.117 0.348 0.000 1.146 65 I CA 0.603 62.097 61.300 0.324 0.000 1.425 65 I CB 0.789 39.021 38.000 0.386 0.000 1.383 65 I HN 0.848 nan 8.210 nan 0.000 0.562 66 M N 4.235 123.983 119.600 0.247 0.000 2.379 66 M HA 0.235 4.713 4.480 -0.003 0.000 0.265 66 M C 0.261 176.675 176.300 0.190 0.000 1.095 66 M CA 0.418 55.852 55.300 0.225 0.000 1.075 66 M CB 0.607 33.290 32.600 0.139 0.000 1.443 66 M HN 0.582 nan 8.290 nan 0.000 0.519 67 E N 0.514 120.833 120.200 0.199 0.000 2.381 67 E HA 0.415 4.763 4.350 -0.003 0.000 0.286 67 E C -1.845 174.862 176.600 0.179 0.000 0.960 67 E CA -0.465 56.032 56.400 0.163 0.000 0.793 67 E CB 2.602 32.359 29.700 0.096 0.000 1.225 67 E HN -0.119 nan 8.360 nan 0.000 0.420 68 V N 3.167 123.185 119.914 0.173 0.000 2.495 68 V HA 0.641 4.760 4.120 -0.003 0.000 0.298 68 V C -0.314 175.790 176.094 0.016 0.000 1.031 68 V CA -0.324 62.046 62.300 0.117 0.000 0.871 68 V CB 1.454 33.476 31.823 0.332 0.000 0.988 68 V HN 0.753 nan 8.190 nan 0.000 0.432 69 S N 2.796 118.366 115.700 -0.215 0.000 2.651 69 S HA 1.041 5.509 4.470 -0.003 0.000 0.279 69 S C -0.296 173.841 174.600 -0.771 0.000 1.148 69 S CA -0.100 57.793 58.200 -0.511 0.000 0.837 69 S CB 2.445 65.425 63.200 -0.366 0.000 1.138 69 S HN 1.520 nan 8.310 nan 0.000 0.478 70 G N -0.466 107.567 108.800 -1.278 0.000 2.348 70 G HA2 0.512 4.470 3.960 -0.003 0.000 0.296 70 G HA3 0.512 4.470 3.960 -0.003 0.000 0.296 70 G C -2.572 171.879 174.900 -0.749 0.000 1.258 70 G CA -0.663 43.959 45.100 -0.795 0.000 0.868 70 G HN 0.691 nan 8.290 nan 0.000 0.488 71 Y N -0.107 120.161 120.300 -0.053 0.000 2.492 71 Y HA 0.658 5.206 4.550 -0.003 0.000 0.346 71 Y C 0.358 176.425 175.900 0.279 0.000 0.997 71 Y CA -0.245 57.925 58.100 0.117 0.000 1.025 71 Y CB 2.879 41.357 38.460 0.029 0.000 1.263 71 Y HN 0.759 nan 8.280 nan 0.000 0.454 72 T N -0.520 114.280 114.554 0.409 0.000 2.887 72 T HA 0.963 5.311 4.350 -0.003 0.000 0.288 72 T C -0.188 174.638 174.700 0.209 0.000 1.021 72 T CA -0.607 61.666 62.100 0.288 0.000 1.000 72 T CB 1.965 70.965 68.868 0.221 0.000 1.034 72 T HN 1.046 nan 8.240 nan 0.000 0.467 73 G N 1.260 110.149 108.800 0.148 0.000 2.495 73 G HA2 0.440 4.399 3.960 -0.003 0.000 0.294 73 G HA3 0.440 4.399 3.960 -0.003 0.000 0.294 73 G C -1.738 173.202 174.900 0.067 0.000 1.397 73 G CA -1.056 44.103 45.100 0.098 0.000 0.790 73 G HN 0.747 nan 8.290 nan 0.000 0.486 74 N N -0.316 118.408 118.700 0.041 0.000 2.472 74 N HA 0.495 5.234 4.740 -0.003 0.000 0.277 74 N C -0.824 174.674 175.510 -0.021 0.000 1.081 74 N CA -0.024 53.044 53.050 0.030 0.000 0.973 74 N CB 2.102 40.601 38.487 0.019 0.000 1.105 74 N HN 0.262 nan 8.380 nan 0.000 0.470 75 V N 1.316 121.214 119.914 -0.027 0.000 2.524 75 V HA 0.144 4.262 4.120 -0.003 0.000 0.297 75 V C 0.299 176.414 176.094 0.035 0.000 1.035 75 V CA -0.730 61.477 62.300 -0.156 0.000 0.867 75 V CB 1.375 32.853 31.823 -0.575 0.000 1.004 75 V HN 0.837 nan 8.190 nan 0.000 0.426 76 S N 3.566 119.308 115.700 0.070 0.000 3.587 76 S HA -0.213 4.255 4.470 -0.003 0.000 0.337 76 S C 1.429 176.052 174.600 0.038 0.000 1.119 76 S CA 1.656 59.962 58.200 0.176 0.000 0.976 76 S CB -1.240 62.236 63.200 0.460 0.000 0.922 76 S HN 2.323 nan 8.310 nan 0.000 0.503 77 G N -1.515 107.252 108.800 -0.054 0.000 2.176 77 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.253 77 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.253 77 G C -0.260 174.450 174.900 -0.316 0.000 0.979 77 G CA 0.327 45.295 45.100 -0.221 0.000 0.641 77 G HN 0.695 nan 8.290 nan 0.000 0.530 78 Y N -0.328 120.040 120.300 0.114 0.000 2.377 78 Y HA 0.595 5.144 4.550 -0.002 0.000 0.339 78 Y C 0.593 176.560 175.900 0.112 0.000 1.011 78 Y CA -1.103 57.077 58.100 0.134 0.000 1.093 78 Y CB 2.099 40.691 38.460 0.220 0.000 1.201 78 Y HN 0.054 nan 8.280 nan 0.000 0.455 79 V N 5.194 125.267 119.914 0.265 0.000 2.455 79 V HA 0.468 4.586 4.120 -0.003 0.000 0.273 79 V C 0.013 176.241 176.094 0.223 0.000 1.045 79 V CA -0.358 62.055 62.300 0.188 0.000 0.976 79 V CB 0.329 32.238 31.823 0.143 0.000 0.993 79 V HN 0.639 nan 8.190 nan 0.000 0.475 80 V N 3.247 123.276 119.914 0.191 0.000 3.182 80 V HA 0.667 4.786 4.120 -0.003 0.000 0.308 80 V C -0.494 175.714 176.094 0.189 0.000 1.240 80 V CA -0.973 61.450 62.300 0.206 0.000 1.063 80 V CB 2.153 34.122 31.823 0.245 0.000 1.076 80 V HN 0.324 nan 8.190 nan 0.000 0.446 81 V N 2.406 122.445 119.914 0.208 0.000 2.389 81 V HA 0.389 4.507 4.120 -0.003 0.000 0.264 81 V C 1.382 177.594 176.094 0.196 0.000 1.049 81 V CA -0.077 62.369 62.300 0.244 0.000 0.932 81 V CB 0.237 32.208 31.823 0.246 0.000 1.011 81 V HN 0.908 nan 8.190 nan 0.000 0.475 82 R N 2.661 123.278 120.500 0.194 0.000 2.173 82 R HA 0.117 4.456 4.340 -0.003 0.000 0.208 82 R C 0.577 176.963 176.300 0.143 0.000 1.035 82 R CA 0.790 56.967 56.100 0.128 0.000 1.004 82 R CB 0.300 30.648 30.300 0.080 0.000 0.917 82 R HN 0.752 nan 8.270 nan 0.000 0.462 83 S N -0.431 115.377 115.700 0.180 0.000 2.565 83 S HA 0.574 5.042 4.470 -0.003 0.000 0.269 83 S C -0.985 173.669 174.600 0.090 0.000 1.153 83 S CA -1.047 57.229 58.200 0.128 0.000 0.835 83 S CB 1.893 65.151 63.200 0.097 0.000 1.122 83 S HN 0.016 nan 8.310 nan 0.000 0.462 84 L N 0.940 122.177 121.223 0.024 0.000 2.409 84 L HA 0.775 5.114 4.340 -0.003 0.000 0.262 84 L C -0.919 175.836 176.870 -0.190 0.000 0.992 84 L CA -0.512 54.252 54.840 -0.126 0.000 0.817 84 L CB 2.828 44.806 42.059 -0.136 0.000 1.350 84 L HN 0.885 nan 8.230 nan 0.000 0.411 85 T N 1.501 115.828 114.554 -0.379 0.000 2.921 85 T HA 0.600 4.949 4.350 -0.003 0.000 0.297 85 T C -1.165 173.318 174.700 -0.362 0.000 1.013 85 T CA -0.381 61.558 62.100 -0.268 0.000 0.990 85 T CB 1.120 69.871 68.868 -0.195 0.000 1.023 85 T HN 0.118 nan 8.240 nan 0.000 0.447 86 F N 2.471 122.525 119.950 0.173 0.000 2.427 86 F HA 0.519 5.045 4.527 -0.002 0.000 0.348 86 F C 0.401 176.349 175.800 0.248 0.000 1.125 86 F CA -0.953 57.185 58.000 0.230 0.000 0.989 86 F CB 1.594 40.746 39.000 0.252 0.000 1.165 86 F HN 0.226 nan 8.300 nan 0.000 0.442 87 K N 3.049 123.638 120.400 0.315 0.000 2.265 87 K HA 0.523 4.842 4.320 -0.003 0.000 0.267 87 K C -0.131 176.600 176.600 0.219 0.000 0.994 87 K CA -0.349 56.067 56.287 0.215 0.000 0.860 87 K CB 1.115 33.676 32.500 0.103 0.000 1.099 87 K HN 0.790 nan 8.250 nan 0.000 0.448 88 T N -0.241 114.432 114.554 0.199 0.000 2.889 88 T HA 0.181 4.529 4.350 -0.003 0.000 0.278 88 T C 1.086 175.764 174.700 -0.038 0.000 0.995 88 T CA -0.712 61.446 62.100 0.097 0.000 0.966 88 T CB 0.717 69.683 68.868 0.164 0.000 1.237 88 T HN 0.661 nan 8.240 nan 0.000 0.591 89 N N -0.138 118.434 118.700 -0.213 0.000 2.521 89 N HA 0.012 4.750 4.740 -0.003 0.000 0.188 89 N C 0.889 176.332 175.510 -0.111 0.000 1.146 89 N CA 0.273 53.194 53.050 -0.215 0.000 0.893 89 N CB -0.016 38.214 38.487 -0.429 0.000 0.975 89 N HN 0.632 nan 8.380 nan 0.000 0.451 90 K N -0.265 120.098 120.400 -0.063 0.000 2.353 90 K HA 0.224 4.542 4.320 -0.003 0.000 0.206 90 K C 0.275 176.844 176.600 -0.051 0.000 1.191 90 K CA 0.411 56.677 56.287 -0.035 0.000 0.897 90 K CB 0.807 33.306 32.500 -0.002 0.000 1.283 90 K HN 0.046 nan 8.250 nan 0.000 0.477 91 K N 0.350 120.710 120.400 -0.066 0.000 2.263 91 K HA 0.401 4.719 4.320 -0.003 0.000 0.249 91 K C -0.964 175.505 176.600 -0.219 0.000 1.076 91 K CA -0.750 55.403 56.287 -0.224 0.000 0.884 91 K CB 1.979 34.168 32.500 -0.519 0.000 1.394 91 K HN -0.253 nan 8.250 nan 0.000 0.476 92 T N 1.483 115.846 114.554 -0.318 0.000 2.809 92 T HA 0.409 4.758 4.350 -0.003 0.000 0.284 92 T C -1.507 173.025 174.700 -0.279 0.000 0.992 92 T CA -0.578 61.425 62.100 -0.161 0.000 0.957 92 T CB 0.163 68.970 68.868 -0.102 0.000 0.942 92 T HN 0.274 nan 8.240 nan 0.000 0.439 93 Y N 2.017 122.366 120.300 0.082 0.000 2.342 93 Y HA 0.633 5.181 4.550 -0.003 0.000 0.338 93 Y C 1.019 176.833 175.900 -0.143 0.000 0.965 93 Y CA -0.088 58.077 58.100 0.109 0.000 1.159 93 Y CB 1.411 40.066 38.460 0.325 0.000 1.157 93 Y HN 1.076 nan 8.280 nan 0.000 0.486 94 G N 3.484 111.978 108.800 -0.511 0.000 2.409 94 G HA2 -0.071 3.888 3.960 -0.003 0.000 0.421 94 G HA3 -0.071 3.888 3.960 -0.003 0.000 0.421 94 G C -2.995 171.604 174.900 -0.501 0.000 1.259 94 G CA -1.374 43.078 45.100 -1.080 0.000 1.011 94 G HN 0.498 nan 8.290 nan 0.000 0.497 95 P HA 0.484 nan 4.420 nan 0.000 0.271 95 P C -1.444 175.517 177.300 -0.565 0.000 1.218 95 P CA 0.153 63.007 63.100 -0.410 0.000 0.780 95 P CB 0.416 32.001 31.700 -0.190 0.000 0.901 96 Y N 0.810 120.984 120.300 -0.210 0.000 2.335 96 Y HA 0.561 5.110 4.550 -0.002 0.000 0.338 96 Y C 1.321 177.015 175.900 -0.343 0.000 0.977 96 Y CA 0.561 58.353 58.100 -0.513 0.000 1.114 96 Y CB 1.621 39.804 38.460 -0.461 0.000 1.182 96 Y HN 0.934 nan 8.280 nan 0.000 0.463 97 G N 0.634 109.309 108.800 -0.208 0.000 2.416 97 G HA2 -0.056 3.903 3.960 -0.003 0.000 0.203 97 G HA3 -0.056 3.903 3.960 -0.003 0.000 0.203 97 G C -1.826 173.104 174.900 0.049 0.000 1.227 97 G CA -0.769 44.393 45.100 0.104 0.000 1.041 97 G HN 0.546 nan 8.290 nan 0.000 0.546 98 V N 1.382 121.318 119.914 0.035 0.000 2.370 98 V HA 0.544 4.663 4.120 -0.003 0.000 0.283 98 V C 1.102 177.107 176.094 -0.147 0.000 1.023 98 V CA 0.399 62.672 62.300 -0.045 0.000 0.857 98 V CB 1.184 32.982 31.823 -0.042 0.000 0.985 98 V HN 1.434 nan 8.190 nan 0.000 0.443 99 T N 0.484 114.874 114.554 -0.273 0.000 3.843 99 T HA 0.286 4.635 4.350 -0.003 0.000 0.227 99 T C 0.201 174.301 174.700 -1.000 0.000 1.043 99 T CA -0.168 61.526 62.100 -0.676 0.000 1.012 99 T CB -0.069 68.530 68.868 -0.448 0.000 1.279 99 T HN 0.530 nan 8.240 nan 0.000 0.730 100 S N 0.289 115.577 115.700 -0.686 0.000 2.536 100 S HA 0.835 5.304 4.470 -0.003 0.000 0.287 100 S C 0.293 174.809 174.600 -0.140 0.000 1.101 100 S CA 0.453 58.409 58.200 -0.406 0.000 0.950 100 S CB 1.176 64.259 63.200 -0.194 0.000 1.056 100 S HN 1.371 nan 8.310 nan 0.000 0.481 101 G N 2.242 111.061 108.800 0.031 0.000 2.341 101 G HA2 -0.017 3.942 3.960 -0.003 0.000 0.196 101 G HA3 -0.017 3.942 3.960 -0.003 0.000 0.196 101 G C -0.788 174.302 174.900 0.316 0.000 1.231 101 G CA -0.229 44.977 45.100 0.177 0.000 1.155 101 G HN 0.975 nan 8.290 nan 0.000 0.529 102 T N 4.473 119.195 114.554 0.279 0.000 2.744 102 T HA 0.644 4.992 4.350 -0.003 0.000 0.291 102 T C -2.154 172.611 174.700 0.108 0.000 0.957 102 T CA -0.453 61.761 62.100 0.190 0.000 1.002 102 T CB 1.992 70.938 68.868 0.129 0.000 0.919 102 T HN 0.569 nan 8.240 nan 0.000 0.468 103 P HA 0.520 nan 4.420 nan 0.000 0.276 103 P C -1.083 176.128 177.300 -0.149 0.000 1.252 103 P CA -0.555 62.216 63.100 -0.548 0.000 0.802 103 P CB 0.724 32.017 31.700 -0.678 0.000 1.035 104 F N -1.031 118.763 119.950 -0.260 0.000 2.668 104 F HA 0.687 5.212 4.527 -0.003 0.000 0.309 104 F C -1.630 174.105 175.800 -0.109 0.000 1.117 104 F CA -1.118 56.805 58.000 -0.128 0.000 0.951 104 F CB 1.431 40.391 39.000 -0.067 0.000 1.323 104 F HN 0.501 nan 8.300 nan 0.000 0.451 105 N N 1.415 120.170 118.700 0.091 0.000 2.446 105 N HA 0.572 5.310 4.740 -0.003 0.000 0.272 105 N C -2.612 172.976 175.510 0.129 0.000 1.127 105 N CA -1.017 52.038 53.050 0.009 0.000 0.896 105 N CB 2.392 40.822 38.487 -0.095 0.000 1.658 105 N HN 0.978 nan 8.380 nan 0.000 0.483 106 L N 1.598 122.911 121.223 0.150 0.000 2.401 106 L HA 0.687 5.026 4.340 -0.003 0.000 0.263 106 L C -2.935 174.006 176.870 0.117 0.000 1.004 106 L CA -1.533 53.389 54.840 0.137 0.000 0.881 106 L CB 1.335 43.497 42.059 0.173 0.000 1.219 106 L HN 0.551 nan 8.230 nan 0.000 0.441 107 P HA 0.460 nan 4.420 nan 0.000 0.288 107 P C -0.975 176.379 177.300 0.091 0.000 1.267 107 P CA -0.141 63.010 63.100 0.084 0.000 0.815 107 P CB 1.286 33.020 31.700 0.057 0.000 0.989 108 I N 2.003 122.640 120.570 0.112 0.000 2.362 108 I HA 0.261 4.430 4.170 -0.003 0.000 0.289 108 I C 1.439 177.618 176.117 0.104 0.000 0.994 108 I CA -0.270 61.095 61.300 0.108 0.000 1.158 108 I CB 2.028 40.110 38.000 0.136 0.000 1.315 108 I HN 0.430 nan 8.210 nan 0.000 0.451 109 E N 4.510 124.756 120.200 0.077 0.000 2.102 109 E HA -0.013 4.335 4.350 -0.003 0.000 0.190 109 E C 0.186 176.826 176.600 0.067 0.000 0.971 109 E CA 0.615 57.057 56.400 0.069 0.000 0.821 109 E CB 0.474 30.202 29.700 0.048 0.000 0.777 109 E HN 0.621 nan 8.360 nan 0.000 0.460 110 N N -0.673 118.059 118.700 0.053 0.000 2.478 110 N HA 0.442 5.181 4.740 -0.003 0.000 0.291 110 N C -1.084 174.443 175.510 0.028 0.000 1.090 110 N CA 0.516 53.587 53.050 0.035 0.000 0.911 110 N CB 1.949 40.450 38.487 0.023 0.000 1.546 110 N HN 0.283 nan 8.380 nan 0.000 0.500 111 G N 0.844 109.651 108.800 0.011 0.000 2.353 111 G HA2 0.182 4.141 3.960 -0.003 0.000 0.424 111 G HA3 0.182 4.141 3.960 -0.003 0.000 0.424 111 G C -2.160 172.750 174.900 0.017 0.000 1.320 111 G CA -0.833 44.274 45.100 0.012 0.000 0.995 111 G HN 0.539 nan 8.290 nan 0.000 0.580 112 L N -0.490 120.755 121.223 0.036 0.000 2.424 112 L HA 0.629 4.968 4.340 -0.003 0.000 0.258 112 L C 0.027 176.961 176.870 0.107 0.000 0.995 112 L CA -1.016 53.867 54.840 0.071 0.000 0.821 112 L CB 2.404 44.489 42.059 0.044 0.000 1.383 112 L HN 0.569 nan 8.230 nan 0.000 0.410 113 I N 2.265 122.923 120.570 0.146 0.000 2.416 113 I HA 0.110 4.278 4.170 -0.003 0.000 0.288 113 I C 0.759 176.960 176.117 0.139 0.000 1.051 113 I CA -0.158 61.210 61.300 0.114 0.000 1.375 113 I CB 1.312 39.383 38.000 0.119 0.000 1.407 113 I HN 0.452 nan 8.210 nan 0.000 0.516 114 V N 2.352 122.346 119.914 0.134 0.000 3.252 114 V HA 0.685 4.804 4.120 -0.003 0.000 0.320 114 V C 0.317 176.534 176.094 0.205 0.000 1.459 114 V CA -0.007 62.406 62.300 0.188 0.000 1.095 114 V CB 0.003 31.902 31.823 0.126 0.000 0.997 114 V HN 0.851 nan 8.190 nan 0.000 0.469 115 G N -0.293 108.612 108.800 0.175 0.000 2.387 115 G HA2 0.586 4.545 3.960 -0.003 0.000 0.294 115 G HA3 0.586 4.545 3.960 -0.003 0.000 0.294 115 G C -1.930 173.118 174.900 0.247 0.000 1.509 115 G CA -0.577 44.662 45.100 0.233 0.000 0.806 115 G HN 0.080 nan 8.290 nan 0.000 0.546 116 F N 0.264 120.629 119.950 0.692 0.000 2.588 116 F HA 0.790 5.316 4.527 -0.003 0.000 0.314 116 F C 0.323 176.472 175.800 0.580 0.000 1.069 116 F CA -0.666 57.749 58.000 0.692 0.000 0.931 116 F CB 3.074 42.571 39.000 0.828 0.000 1.260 116 F HN 0.708 nan 8.300 nan 0.000 0.465 117 K N 0.697 121.377 120.400 0.467 0.000 2.536 117 K HA 0.967 5.285 4.320 -0.003 0.000 0.269 117 K C -0.865 175.396 176.600 -0.566 0.000 0.965 117 K CA -1.012 55.184 56.287 -0.152 0.000 0.860 117 K CB 2.636 35.163 32.500 0.046 0.000 1.423 117 K HN 0.882 nan 8.250 nan 0.000 0.438 118 G N -0.061 107.974 108.800 -1.274 0.000 2.452 118 G HA2 0.368 4.326 3.960 -0.003 0.000 0.224 118 G HA3 0.368 4.326 3.960 -0.003 0.000 0.224 118 G C -1.672 172.684 174.900 -0.907 0.000 1.208 118 G CA -0.121 44.492 45.100 -0.811 0.000 0.946 118 G HN 0.775 nan 8.290 nan 0.000 0.481 119 S N -0.977 114.297 115.700 -0.711 0.000 2.543 119 S HA 0.727 5.195 4.470 -0.003 0.000 0.273 119 S C -1.577 172.883 174.600 -0.232 0.000 1.152 119 S CA -0.636 57.288 58.200 -0.460 0.000 0.910 119 S CB 1.095 63.782 63.200 -0.854 0.000 1.105 119 S HN 0.804 nan 8.310 nan 0.000 0.465 120 I N 3.788 124.290 120.570 -0.114 0.000 2.533 120 I HA 0.549 4.718 4.170 -0.003 0.000 0.290 120 I C 0.814 176.625 176.117 -0.511 0.000 1.056 120 I CA -0.718 60.452 61.300 -0.217 0.000 1.057 120 I CB 2.066 39.976 38.000 -0.151 0.000 1.240 120 I HN 0.800 nan 8.210 nan 0.000 0.423 121 G N 3.341 111.759 108.800 -0.638 0.000 2.887 121 G HA2 0.082 4.041 3.960 -0.003 0.000 0.210 121 G HA3 0.082 4.041 3.960 -0.003 0.000 0.210 121 G C 0.384 174.696 174.900 -0.979 0.000 1.964 121 G CA 0.394 44.781 45.100 -1.188 0.000 0.738 121 G HN 0.416 nan 8.290 nan 0.000 0.790 122 Y N -0.448 119.351 120.300 -0.836 0.000 2.337 122 Y HA 0.239 4.787 4.550 -0.002 0.000 0.293 122 Y C 0.845 176.132 175.900 -1.023 0.000 1.123 122 Y CA -0.420 57.093 58.100 -0.979 0.000 1.201 122 Y CB 0.115 37.628 38.460 -1.578 0.000 1.011 122 Y HN 0.167 nan 8.280 nan 0.000 0.545 123 W N -1.589 119.741 121.300 0.050 0.000 3.017 123 W HA 0.366 5.024 4.660 -0.003 0.000 0.341 123 W C -0.962 175.502 176.519 -0.092 0.000 1.180 123 W CA -1.762 55.590 57.345 0.012 0.000 1.097 123 W CB 0.620 30.154 29.460 0.124 0.000 1.468 123 W HN -0.460 nan 8.180 nan 0.000 0.584 124 L N 2.937 124.261 121.223 0.168 0.000 2.530 124 L HA 0.067 4.406 4.340 -0.003 0.000 0.273 124 L C 1.029 177.950 176.870 0.085 0.000 1.141 124 L CA 0.897 55.765 54.840 0.047 0.000 0.905 124 L CB -0.232 41.836 42.059 0.016 0.000 1.202 124 L HN 0.243 nan 8.230 nan 0.000 0.473 125 D N 4.472 124.852 120.400 -0.034 0.000 2.103 125 D HA -0.069 4.570 4.640 -0.003 0.000 0.199 125 D C -0.310 176.068 176.300 0.129 0.000 0.978 125 D CA 1.842 55.849 54.000 0.013 0.000 0.829 125 D CB 0.047 40.768 40.800 -0.132 0.000 0.981 125 D HN 0.614 nan 8.370 nan 0.000 0.464 126 Y N -1.419 118.937 120.300 0.094 0.000 2.713 126 Y HA 0.482 5.031 4.550 -0.002 0.000 0.335 126 Y C -1.470 174.518 175.900 0.147 0.000 1.222 126 Y CA -2.137 56.012 58.100 0.082 0.000 1.061 126 Y CB 0.512 38.954 38.460 -0.030 0.000 1.314 126 Y HN -0.120 nan 8.280 nan 0.000 0.453 127 F N -1.002 119.016 119.950 0.113 0.000 2.668 127 F HA 0.924 5.449 4.527 -0.002 0.000 0.309 127 F C -1.488 174.342 175.800 0.050 0.000 1.117 127 F CA -1.237 56.785 58.000 0.037 0.000 0.951 127 F CB 1.703 40.699 39.000 -0.006 0.000 1.323 127 F HN 0.591 nan 8.300 nan 0.000 0.451 128 S N 1.875 117.543 115.700 -0.053 0.000 2.632 128 S HA 0.831 5.299 4.470 -0.003 0.000 0.289 128 S C -1.115 173.514 174.600 0.048 0.000 1.115 128 S CA -0.943 57.141 58.200 -0.193 0.000 0.889 128 S CB 2.016 65.106 63.200 -0.185 0.000 1.116 128 S HN 0.696 nan 8.310 nan 0.000 0.486 129 M N 1.706 121.270 119.600 -0.059 0.000 2.464 129 M HA 0.464 4.942 4.480 -0.003 0.000 0.308 129 M C -1.808 174.453 176.300 -0.065 0.000 1.127 129 M CA -0.505 54.786 55.300 -0.014 0.000 0.913 129 M CB 1.728 34.330 32.600 0.003 0.000 1.689 129 M HN 0.598 nan 8.290 nan 0.000 0.445 130 Y N 2.914 123.167 120.300 -0.079 0.000 2.316 130 Y HA 0.564 5.113 4.550 -0.002 0.000 0.331 130 Y C -0.330 175.549 175.900 -0.035 0.000 1.083 130 Y CA -0.180 57.895 58.100 -0.043 0.000 1.206 130 Y CB 0.733 39.179 38.460 -0.024 0.000 1.195 130 Y HN 0.455 nan 8.280 nan 0.000 0.497 131 L N 2.611 123.895 121.223 0.103 0.000 2.362 131 L HA 0.740 5.079 4.340 -0.003 0.000 0.271 131 L C -0.194 176.716 176.870 0.067 0.000 1.002 131 L CA -0.688 54.196 54.840 0.073 0.000 0.818 131 L CB 2.137 44.219 42.059 0.038 0.000 1.298 131 L HN 0.584 nan 8.230 nan 0.000 0.420 132 S N 1.193 116.928 115.700 0.058 0.000 2.625 132 S HA 0.691 5.160 4.470 -0.003 0.000 0.271 132 S C -0.888 173.728 174.600 0.026 0.000 1.161 132 S CA -0.587 57.637 58.200 0.040 0.000 0.820 132 S CB 1.423 64.649 63.200 0.043 0.000 1.137 132 S HN 0.475 nan 8.310 nan 0.000 0.470 133 L N 0.000 121.231 121.223 0.013 0.000 2.949 133 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 133 L CA 0.000 54.840 54.840 0.001 0.000 0.813 133 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502