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 3lur_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXEYQLQQLA SLTLVGIKET YENGRQAQQH IAGFWQRCYQ EGVIADLQLK DATA SEQUENCE NNGDLAGILG LCIPELDGKX SYXIAVTGDN SADIAKYDVI TLASSKYXVF DATA SEQUENCE EAQGAVPKAV QQKXEEVHHY IHQYQANTVK SAPFFELYQD GDTTSEKYIT DATA SEQUENCE EIWXPVKG 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 0 G C 0.000 174.905 174.900 0.008 0.000 0.946 0 G CA 0.000 45.104 45.100 0.007 0.000 0.502 3 Y N -0.722 119.329 120.300 -0.417 0.000 2.615 3 Y HA 0.730 5.284 4.550 0.006 0.000 0.341 3 Y C -0.964 174.678 175.900 -0.431 0.000 1.089 3 Y CA -1.158 56.551 58.100 -0.652 0.000 1.049 3 Y CB 1.422 39.140 38.460 -1.235 0.000 1.296 3 Y HN 0.288 nan 8.280 nan 0.000 0.470 4 Q N 2.310 121.944 119.800 -0.277 0.000 2.337 4 Q HA 0.477 4.821 4.340 0.007 0.000 0.266 4 Q C -1.098 174.830 176.000 -0.120 0.000 1.023 4 Q CA -0.824 54.843 55.803 -0.227 0.000 0.829 4 Q CB 3.038 31.635 28.738 -0.235 0.000 1.306 4 Q HN 0.836 nan 8.270 nan 0.000 0.449 5 L N 2.634 123.830 121.223 -0.047 0.000 2.331 5 L HA 0.262 4.606 4.340 0.007 0.000 0.278 5 L C 0.342 177.191 176.870 -0.035 0.000 1.106 5 L CA -0.137 54.705 54.840 0.004 0.000 0.824 5 L CB 0.459 42.548 42.059 0.050 0.000 1.142 5 L HN 0.324 nan 8.230 nan 0.000 0.443 6 Q N 2.980 122.777 119.800 -0.004 0.000 2.495 6 Q HA 0.472 4.816 4.340 0.007 0.000 0.287 6 Q C -1.288 174.863 176.000 0.252 0.000 1.078 6 Q CA -0.766 55.077 55.803 0.068 0.000 0.793 6 Q CB 2.965 31.661 28.738 -0.071 0.000 1.459 6 Q HN 0.644 nan 8.270 nan 0.000 0.422 7 Q N 0.306 120.281 119.800 0.292 0.000 2.359 7 Q HA 0.788 5.132 4.340 0.007 0.000 0.274 7 Q C -1.282 174.929 176.000 0.352 0.000 1.074 7 Q CA -0.737 55.267 55.803 0.336 0.000 0.810 7 Q CB 1.901 30.755 28.738 0.192 0.000 1.342 7 Q HN 0.473 nan 8.270 nan 0.000 0.427 8 L N 1.559 123.023 121.223 0.403 0.000 2.362 8 L HA 0.835 5.179 4.340 0.007 0.000 0.271 8 L C -0.032 176.957 176.870 0.198 0.000 1.002 8 L CA -1.158 53.851 54.840 0.282 0.000 0.818 8 L CB 1.984 44.218 42.059 0.292 0.000 1.298 8 L HN 0.949 nan 8.230 nan 0.000 0.420 9 A N 1.699 124.592 122.820 0.121 0.000 2.292 9 A HA 0.445 4.769 4.320 0.007 0.000 0.265 9 A C 0.308 177.938 177.584 0.076 0.000 1.133 9 A CA -0.215 51.872 52.037 0.084 0.000 0.807 9 A CB 0.208 19.239 19.000 0.053 0.000 1.102 9 A HN 0.678 nan 8.150 nan 0.000 0.502 10 S N -0.614 115.118 115.700 0.053 0.000 2.549 10 S HA 0.443 4.917 4.470 0.007 0.000 0.283 10 S C -0.256 174.349 174.600 0.009 0.000 1.320 10 S CA 0.050 58.274 58.200 0.040 0.000 1.058 10 S CB -0.151 63.066 63.200 0.030 0.000 0.882 10 S HN 0.427 nan 8.310 nan 0.000 0.498 11 L N 1.999 123.214 121.223 -0.013 0.000 2.341 11 L HA 0.485 4.829 4.340 0.007 0.000 0.267 11 L C 0.021 176.852 176.870 -0.065 0.000 1.009 11 L CA -0.772 54.035 54.840 -0.055 0.000 0.819 11 L CB 2.130 44.124 42.059 -0.109 0.000 1.323 11 L HN 0.443 nan 8.230 nan 0.000 0.425 12 T N 3.398 117.908 114.554 -0.072 0.000 2.744 12 T HA 0.531 4.885 4.350 0.007 0.000 0.291 12 T C -0.228 174.408 174.700 -0.107 0.000 0.957 12 T CA -0.293 61.764 62.100 -0.072 0.000 1.002 12 T CB 0.355 69.190 68.868 -0.054 0.000 0.919 12 T HN 0.227 nan 8.240 nan 0.000 0.468 13 L N 3.840 124.994 121.223 -0.116 0.000 2.307 13 L HA 0.653 4.997 4.340 0.007 0.000 0.284 13 L C -0.491 176.301 176.870 -0.131 0.000 1.023 13 L CA -1.110 53.638 54.840 -0.154 0.000 0.810 13 L CB 1.666 43.614 42.059 -0.185 0.000 1.231 13 L HN 0.306 nan 8.230 nan 0.000 0.423 14 V N 2.290 122.107 119.914 -0.162 0.000 2.448 14 V HA 0.937 5.061 4.120 0.007 0.000 0.295 14 V C 0.396 176.332 176.094 -0.264 0.000 1.025 14 V CA -0.178 62.019 62.300 -0.172 0.000 0.859 14 V CB 1.204 32.908 31.823 -0.199 0.000 0.988 14 V HN 1.033 nan 8.190 nan 0.000 0.431 15 G N 4.604 113.286 108.800 -0.196 0.000 2.364 15 G HA2 0.501 4.465 3.960 0.007 0.000 0.286 15 G HA3 0.501 4.465 3.960 0.007 0.000 0.286 15 G C -2.068 172.862 174.900 0.050 0.000 1.241 15 G CA -0.549 44.430 45.100 -0.202 0.000 0.887 15 G HN 0.366 nan 8.290 nan 0.000 0.484 16 I N 0.754 121.351 120.570 0.046 0.000 2.582 16 I HA 0.520 4.694 4.170 0.007 0.000 0.292 16 I C -0.326 175.912 176.117 0.201 0.000 1.066 16 I CA -0.756 60.642 61.300 0.164 0.000 1.053 16 I CB 1.759 39.910 38.000 0.250 0.000 1.241 16 I HN 0.641 nan 8.210 nan 0.000 0.421 17 K N 5.017 125.476 120.400 0.099 0.000 2.207 17 K HA 0.591 4.915 4.320 0.007 0.000 0.255 17 K C -0.835 175.655 176.600 -0.184 0.000 0.941 17 K CA -0.415 55.882 56.287 0.016 0.000 0.825 17 K CB 2.013 34.489 32.500 -0.039 0.000 1.119 17 K HN 0.605 nan 8.250 nan 0.000 0.430 18 E N 1.532 121.515 120.200 -0.361 0.000 2.266 18 E HA 0.286 4.640 4.350 0.007 0.000 0.268 18 E C -1.298 174.836 176.600 -0.777 0.000 0.879 18 E CA -0.951 55.025 56.400 -0.707 0.000 0.762 18 E CB 2.479 31.500 29.700 -1.133 0.000 1.199 18 E HN 0.494 nan 8.360 nan 0.000 0.422 19 T N 2.157 116.244 114.554 -0.778 0.000 2.807 19 T HA 0.472 4.826 4.350 0.007 0.000 0.279 19 T C -1.156 173.106 174.700 -0.730 0.000 0.993 19 T CA -0.544 61.196 62.100 -0.599 0.000 0.970 19 T CB 0.316 69.015 68.868 -0.282 0.000 0.950 19 T HN 0.228 nan 8.240 nan 0.000 0.441 20 Y N 0.035 120.286 120.300 -0.081 0.000 2.587 20 Y HA 0.540 5.094 4.550 0.007 0.000 0.337 20 Y C 1.730 177.605 175.900 -0.042 0.000 1.065 20 Y CA -1.096 56.946 58.100 -0.098 0.000 1.126 20 Y CB 0.276 38.693 38.460 -0.072 0.000 1.279 20 Y HN 0.703 nan 8.280 nan 0.000 0.489 21 E N 1.045 121.326 120.200 0.134 0.000 2.118 21 E HA -0.104 4.250 4.350 0.007 0.000 0.195 21 E C 0.087 176.738 176.600 0.085 0.000 0.992 21 E CA 2.205 58.651 56.400 0.077 0.000 0.804 21 E CB -0.769 28.970 29.700 0.064 0.000 0.741 21 E HN 0.765 nan 8.360 nan 0.000 0.458 22 N N -5.189 113.581 118.700 0.116 0.000 3.339 22 N HA 0.402 5.146 4.740 0.007 0.000 0.275 22 N C 1.160 176.743 175.510 0.121 0.000 1.514 22 N CA 0.028 53.139 53.050 0.101 0.000 0.879 22 N CB 0.547 39.074 38.487 0.066 0.000 1.557 22 N HN 0.104 nan 8.380 nan 0.000 0.524 23 G N -0.220 108.642 108.800 0.105 0.000 2.476 23 G HA2 -0.297 3.668 3.960 0.007 0.000 0.218 23 G HA3 -0.297 3.668 3.960 0.007 0.000 0.218 23 G C 1.317 176.270 174.900 0.088 0.000 1.164 23 G CA 1.081 46.252 45.100 0.117 0.000 0.768 23 G HN 0.501 nan 8.290 nan 0.000 0.560 24 R N 0.145 120.679 120.500 0.058 0.000 2.075 24 R HA 0.081 4.425 4.340 0.007 0.000 0.232 24 R C 2.903 179.217 176.300 0.024 0.000 1.126 24 R CA 1.251 57.373 56.100 0.037 0.000 0.963 24 R CB -0.521 29.794 30.300 0.025 0.000 0.858 24 R HN 0.462 nan 8.270 nan 0.000 0.435 25 Q N -0.644 119.185 119.800 0.048 0.000 2.170 25 Q HA -0.083 4.261 4.340 0.007 0.000 0.203 25 Q C 2.022 178.020 176.000 -0.003 0.000 0.976 25 Q CA 1.421 57.273 55.803 0.081 0.000 0.858 25 Q CB -0.141 28.679 28.738 0.137 0.000 0.907 25 Q HN 0.372 nan 8.270 nan 0.000 0.433 26 A N 1.328 124.083 122.820 -0.108 0.000 1.883 26 A HA -0.270 4.054 4.320 0.007 0.000 0.217 26 A C 1.994 179.381 177.584 -0.329 0.000 1.186 26 A CA 1.572 53.348 52.037 -0.436 0.000 0.624 26 A CB -0.571 18.438 19.000 0.015 0.000 0.822 26 A HN 0.356 nan 8.150 nan 0.000 0.444 27 Q N -0.672 119.064 119.800 -0.108 0.000 2.152 27 Q HA -0.250 4.094 4.340 0.007 0.000 0.206 27 Q C 2.131 178.069 176.000 -0.103 0.000 0.985 27 Q CA 1.814 57.579 55.803 -0.063 0.000 0.863 27 Q CB -0.214 28.526 28.738 0.003 0.000 0.904 27 Q HN 0.784 nan 8.270 nan 0.000 0.422 28 Q N -1.098 118.621 119.800 -0.135 0.000 2.378 28 Q HA -0.090 4.254 4.340 0.007 0.000 0.205 28 Q C 0.855 176.646 176.000 -0.349 0.000 0.954 28 Q CA 0.769 56.447 55.803 -0.208 0.000 0.901 28 Q CB 0.278 28.885 28.738 -0.219 0.000 0.981 28 Q HN 0.548 nan 8.270 nan 0.000 0.483 29 H N -1.081 117.826 119.070 -0.271 0.000 2.750 29 H HA 0.171 4.731 4.556 0.007 0.000 0.263 29 H C 1.562 176.814 175.328 -0.126 0.000 0.964 29 H CA 0.009 55.915 56.048 -0.237 0.000 1.205 29 H CB 0.570 30.064 29.762 -0.447 0.000 1.454 29 H HN 0.063 nan 8.280 nan 0.000 0.503 30 I N 0.600 121.113 120.570 -0.096 0.000 2.226 30 I HA -0.275 3.899 4.170 0.007 0.000 0.245 30 I C 2.517 178.764 176.117 0.216 0.000 1.100 30 I CA 1.146 62.430 61.300 -0.027 0.000 1.374 30 I CB -0.179 37.619 38.000 -0.335 0.000 1.057 30 I HN 0.324 nan 8.210 nan 0.000 0.413 31 A N 0.825 123.738 122.820 0.155 0.000 1.908 31 A HA -0.164 4.160 4.320 0.007 0.000 0.218 31 A C 2.440 180.167 177.584 0.237 0.000 1.181 31 A CA 1.999 54.152 52.037 0.193 0.000 0.627 31 A CB -1.481 17.562 19.000 0.071 0.000 0.818 31 A HN 0.470 nan 8.150 nan 0.000 0.445 32 G N -1.379 107.533 108.800 0.188 0.000 2.422 32 G HA2 -0.205 3.759 3.960 0.007 0.000 0.218 32 G HA3 -0.205 3.759 3.960 0.007 0.000 0.218 32 G C 1.415 176.498 174.900 0.305 0.000 1.146 32 G CA 1.149 46.370 45.100 0.201 0.000 0.769 32 G HN 0.458 nan 8.290 nan 0.000 0.547 33 F N 0.550 120.585 119.950 0.142 0.000 2.134 33 F HA 0.032 4.563 4.527 0.006 0.000 0.299 33 F C 2.224 178.065 175.800 0.069 0.000 1.097 33 F CA 0.454 58.510 58.000 0.094 0.000 1.264 33 F CB -0.687 38.366 39.000 0.089 0.000 1.001 33 F HN 0.246 nan 8.300 nan 0.000 0.479 34 W N 0.992 122.300 121.300 0.014 0.000 2.358 34 W HA -0.212 4.452 4.660 0.006 0.000 0.303 34 W C 2.841 179.427 176.519 0.112 0.000 1.208 34 W CA 1.858 59.162 57.345 -0.069 0.000 1.274 34 W CB -0.894 28.567 29.460 0.001 0.000 1.138 34 W HN 0.135 nan 8.180 nan 0.000 0.515 35 Q N 0.600 120.628 119.800 0.380 0.000 2.061 35 Q HA -0.239 4.105 4.340 0.007 0.000 0.204 35 Q C 2.236 178.382 176.000 0.244 0.000 0.984 35 Q CA 1.888 57.865 55.803 0.290 0.000 0.846 35 Q CB -0.206 28.641 28.738 0.182 0.000 0.902 35 Q HN 0.275 nan 8.270 nan 0.000 0.421 36 R N -0.565 120.061 120.500 0.211 0.000 2.073 36 R HA -0.132 4.212 4.340 0.007 0.000 0.234 36 R C 2.567 178.946 176.300 0.132 0.000 1.134 36 R CA 1.552 57.757 56.100 0.175 0.000 0.952 36 R CB -0.514 29.909 30.300 0.206 0.000 0.850 36 R HN 0.383 nan 8.270 nan 0.000 0.433 37 C N -0.316 119.021 119.300 0.061 0.000 2.413 37 C HA -0.134 4.330 4.460 0.007 0.000 0.276 37 C C 2.412 177.376 174.990 -0.043 0.000 1.248 37 C CA 0.456 59.434 59.018 -0.067 0.000 1.742 37 C CB -0.971 26.572 27.740 -0.329 0.000 2.017 37 C HN 0.437 nan 8.230 nan 0.000 0.481 38 Y N 1.171 121.506 120.300 0.059 0.000 2.097 38 Y HA -0.251 4.304 4.550 0.007 0.000 0.282 38 Y C 2.696 178.624 175.900 0.048 0.000 1.152 38 Y CA 1.930 60.066 58.100 0.060 0.000 1.136 38 Y CB -0.908 37.592 38.460 0.066 0.000 0.975 38 Y HN 0.423 nan 8.280 nan 0.000 0.498 39 Q N -0.301 119.630 119.800 0.219 0.000 2.181 39 Q HA -0.231 4.113 4.340 0.007 0.000 0.205 39 Q C 1.772 177.832 176.000 0.099 0.000 0.980 39 Q CA 1.860 57.744 55.803 0.136 0.000 0.862 39 Q CB -0.195 28.610 28.738 0.112 0.000 0.905 39 Q HN 0.609 nan 8.270 nan 0.000 0.429 40 E N -1.267 118.986 120.200 0.089 0.000 2.442 40 E HA 0.048 4.402 4.350 0.007 0.000 0.195 40 E C 0.844 177.478 176.600 0.056 0.000 1.030 40 E CA 0.342 56.780 56.400 0.064 0.000 0.869 40 E CB 0.502 30.238 29.700 0.059 0.000 0.857 40 E HN 0.486 nan 8.360 nan 0.000 0.505 41 G N 0.723 109.560 108.800 0.062 0.000 2.157 41 G HA2 -0.281 3.683 3.960 0.007 0.000 0.239 41 G HA3 -0.281 3.683 3.960 0.007 0.000 0.239 41 G C 1.013 175.936 174.900 0.038 0.000 0.982 41 G CA 0.329 45.462 45.100 0.054 0.000 0.650 41 G HN 0.211 nan 8.290 nan 0.000 0.527 42 V N 1.227 121.154 119.914 0.023 0.000 2.358 42 V HA -0.135 3.989 4.120 0.007 0.000 0.246 42 V C 2.796 178.852 176.094 -0.065 0.000 1.047 42 V CA 1.897 64.217 62.300 0.033 0.000 1.035 42 V CB -0.412 31.428 31.823 0.027 0.000 0.658 42 V HN 0.489 nan 8.190 nan 0.000 0.452 43 I N 0.745 121.217 120.570 -0.163 0.000 2.226 43 I HA -0.204 3.970 4.170 0.007 0.000 0.245 43 I C 2.706 178.764 176.117 -0.098 0.000 1.100 43 I CA 1.957 63.117 61.300 -0.233 0.000 1.374 43 I CB -1.681 36.007 38.000 -0.521 0.000 1.057 43 I HN 0.312 nan 8.210 nan 0.000 0.413 44 A N 0.492 123.296 122.820 -0.026 0.000 1.902 44 A HA -0.266 4.059 4.320 0.007 0.000 0.217 44 A C 2.137 179.721 177.584 0.001 0.000 1.181 44 A CA 2.137 54.182 52.037 0.013 0.000 0.623 44 A CB -0.782 18.244 19.000 0.043 0.000 0.818 44 A HN 0.406 nan 8.150 nan 0.000 0.443 45 D N -0.214 120.192 120.400 0.010 0.000 2.117 45 D HA -0.098 4.547 4.640 0.007 0.000 0.197 45 D C 1.846 178.118 176.300 -0.047 0.000 0.987 45 D CA 1.124 55.141 54.000 0.028 0.000 0.829 45 D CB -0.181 40.694 40.800 0.124 0.000 0.961 45 D HN 0.410 nan 8.370 nan 0.000 0.460 46 L N 0.062 121.199 121.223 -0.142 0.000 2.141 46 L HA -0.129 4.216 4.340 0.007 0.000 0.209 46 L C 2.420 179.203 176.870 -0.145 0.000 1.094 46 L CA 0.729 55.418 54.840 -0.252 0.000 0.763 46 L CB -0.399 41.459 42.059 -0.334 0.000 0.908 46 L HN 0.116 nan 8.230 nan 0.000 0.437 47 Q N 0.016 119.765 119.800 -0.086 0.000 2.224 47 Q HA -0.108 4.236 4.340 0.007 0.000 0.203 47 Q C 2.290 178.270 176.000 -0.035 0.000 0.970 47 Q CA 1.171 56.947 55.803 -0.045 0.000 0.865 47 Q CB -0.104 28.628 28.738 -0.009 0.000 0.922 47 Q HN 0.564 nan 8.270 nan 0.000 0.445 48 L N 0.095 121.299 121.223 -0.032 0.000 2.291 48 L HA -0.116 4.228 4.340 0.007 0.000 0.214 48 L C 1.894 178.746 176.870 -0.030 0.000 1.120 48 L CA 0.942 55.770 54.840 -0.019 0.000 0.799 48 L CB -0.095 41.962 42.059 -0.004 0.000 0.925 48 L HN 0.091 nan 8.230 nan 0.000 0.446 49 K N -0.736 119.630 120.400 -0.057 0.000 2.393 49 K HA 0.030 4.355 4.320 0.007 0.000 0.193 49 K C 0.590 177.146 176.600 -0.073 0.000 1.026 49 K CA -0.254 55.994 56.287 -0.066 0.000 1.064 49 K CB 0.027 32.465 32.500 -0.103 0.000 0.833 49 K HN 0.094 nan 8.250 nan 0.000 0.521 50 N N 3.014 121.671 118.700 -0.071 0.000 2.434 50 N HA -0.065 4.679 4.740 0.007 0.000 0.268 50 N C 0.191 175.671 175.510 -0.051 0.000 1.256 50 N CA 0.240 53.248 53.050 -0.069 0.000 0.914 50 N CB 0.507 38.961 38.487 -0.055 0.000 1.088 50 N HN 0.192 nan 8.380 nan 0.000 0.478 51 N N 3.239 121.905 118.700 -0.057 0.000 2.336 51 N HA 0.063 4.807 4.740 0.007 0.000 0.189 51 N C 1.054 176.542 175.510 -0.036 0.000 1.113 51 N CA 0.559 53.584 53.050 -0.042 0.000 0.858 51 N CB -0.136 38.325 38.487 -0.043 0.000 0.970 51 N HN 0.614 nan 8.380 nan 0.000 0.471 52 G N 0.287 109.063 108.800 -0.041 0.000 2.179 52 G HA2 -0.324 3.640 3.960 0.007 0.000 0.260 52 G HA3 -0.324 3.640 3.960 0.007 0.000 0.260 52 G C 0.580 175.457 174.900 -0.038 0.000 0.977 52 G CA 0.427 45.508 45.100 -0.030 0.000 0.641 52 G HN 0.371 nan 8.290 nan 0.000 0.533 53 D N -0.056 120.309 120.400 -0.058 0.000 2.133 53 D HA -0.019 4.625 4.640 0.007 0.000 0.195 53 D C 1.403 177.650 176.300 -0.088 0.000 0.997 53 D CA 1.087 55.047 54.000 -0.066 0.000 0.840 53 D CB 0.101 40.850 40.800 -0.085 0.000 0.947 53 D HN 0.512 nan 8.370 nan 0.000 0.452 54 L N -0.006 121.141 121.223 -0.126 0.000 2.362 54 L HA 0.484 4.828 4.340 0.007 0.000 0.275 54 L C -0.282 176.545 176.870 -0.072 0.000 0.998 54 L CA -0.943 53.810 54.840 -0.145 0.000 0.820 54 L CB 2.210 44.090 42.059 -0.299 0.000 1.270 54 L HN -0.235 nan 8.230 nan 0.000 0.415 55 A N 3.044 125.856 122.820 -0.012 0.000 2.915 55 A HA 0.694 5.018 4.320 0.007 0.000 0.292 55 A C 0.498 178.110 177.584 0.047 0.000 1.632 55 A CA 0.480 52.530 52.037 0.022 0.000 1.337 55 A CB -0.685 18.342 19.000 0.044 0.000 1.111 55 A HN 0.926 nan 8.150 nan 0.000 0.569 56 G N 0.338 109.161 108.800 0.038 0.000 2.356 56 G HA2 0.321 4.285 3.960 0.007 0.000 0.288 56 G HA3 0.321 4.285 3.960 0.007 0.000 0.288 56 G C -1.133 173.813 174.900 0.076 0.000 1.302 56 G CA -0.810 44.345 45.100 0.092 0.000 0.887 56 G HN 0.568 nan 8.290 nan 0.000 0.521 57 I N 0.148 120.820 120.570 0.170 0.000 2.460 57 I HA 0.535 4.709 4.170 0.007 0.000 0.298 57 I C -0.459 175.832 176.117 0.291 0.000 0.989 57 I CA -0.835 60.576 61.300 0.185 0.000 1.173 57 I CB 1.677 39.838 38.000 0.268 0.000 1.338 57 I HN 0.256 nan 8.210 nan 0.000 0.456 58 L N 4.199 125.508 121.223 0.143 0.000 2.325 58 L HA 0.577 4.921 4.340 0.007 0.000 0.279 58 L C 0.598 177.594 176.870 0.210 0.000 1.054 58 L CA 0.012 54.925 54.840 0.121 0.000 0.804 58 L CB 1.417 43.342 42.059 -0.224 0.000 1.200 58 L HN 0.672 nan 8.230 nan 0.000 0.436 59 G N 2.788 111.789 108.800 0.334 0.000 2.716 59 G HA2 0.501 4.465 3.960 0.007 0.000 0.333 59 G HA3 0.501 4.465 3.960 0.007 0.000 0.333 59 G C -1.171 173.594 174.900 -0.224 0.000 1.168 59 G CA -0.316 44.806 45.100 0.037 0.000 1.064 59 G HN 0.420 nan 8.290 nan 0.000 0.479 60 L N 3.128 124.083 121.223 -0.445 0.000 2.265 60 L HA 0.505 4.849 4.340 0.007 0.000 0.288 60 L C -0.000 176.678 176.870 -0.319 0.000 1.058 60 L CA -0.530 54.162 54.840 -0.246 0.000 0.809 60 L CB 0.658 42.590 42.059 -0.211 0.000 1.179 60 L HN 0.370 nan 8.230 nan 0.000 0.429 61 C N 6.392 125.496 119.300 -0.328 0.000 2.325 61 C HA 0.470 4.934 4.460 0.007 0.000 0.347 61 C C 0.420 175.178 174.990 -0.387 0.000 1.263 61 C CA -0.770 57.995 59.018 -0.423 0.000 1.806 61 C CB -0.731 26.374 27.740 -1.059 0.000 2.405 61 C HN 0.621 nan 8.230 nan 0.000 0.537 62 I N 5.647 126.148 120.570 -0.115 0.000 2.460 62 I HA 0.243 4.417 4.170 0.007 0.000 0.277 62 I C -2.308 173.840 176.117 0.052 0.000 1.057 62 I CA -1.664 59.623 61.300 -0.022 0.000 1.179 62 I CB 0.868 38.861 38.000 -0.012 0.000 1.329 62 I HN 0.342 nan 8.210 nan 0.000 0.478 63 P HA 0.045 nan 4.420 nan 0.000 0.263 63 P C -0.449 176.906 177.300 0.093 0.000 1.195 63 P CA 0.120 63.308 63.100 0.146 0.000 0.762 63 P CB 0.534 32.358 31.700 0.208 0.000 0.799 64 E N 2.636 122.880 120.200 0.072 0.000 2.283 64 E HA 0.146 4.500 4.350 0.007 0.000 0.271 64 E C 1.296 177.923 176.600 0.044 0.000 1.031 64 E CA -0.765 55.662 56.400 0.045 0.000 0.868 64 E CB 0.762 30.477 29.700 0.025 0.000 1.094 64 E HN 0.251 nan 8.360 nan 0.000 0.401 65 L N 1.481 122.724 121.223 0.033 0.000 2.079 65 L HA -0.209 4.135 4.340 0.007 0.000 0.210 65 L C 1.801 178.687 176.870 0.026 0.000 1.081 65 L CA 2.572 57.430 54.840 0.030 0.000 0.752 65 L CB -1.618 40.455 42.059 0.022 0.000 0.896 65 L HN 0.735 nan 8.230 nan 0.000 0.433 66 D N -1.645 118.768 120.400 0.021 0.000 2.324 66 D HA 0.356 5.000 4.640 0.007 0.000 0.235 66 D C 1.716 178.030 176.300 0.024 0.000 1.095 66 D CA 0.864 54.875 54.000 0.018 0.000 0.871 66 D CB -0.147 40.659 40.800 0.010 0.000 0.906 66 D HN 0.511 nan 8.370 nan 0.000 0.522 67 G N -0.197 108.623 108.800 0.033 0.000 2.213 67 G HA2 -0.236 3.728 3.960 0.007 0.000 0.236 67 G HA3 -0.236 3.728 3.960 0.007 0.000 0.236 67 G C 0.761 175.692 174.900 0.051 0.000 0.991 67 G CA 0.406 45.530 45.100 0.040 0.000 0.629 67 G HN 0.689 nan 8.290 nan 0.000 0.517 74 A N 4.886 127.528 122.820 -0.296 0.000 2.610 74 A HA 0.938 5.262 4.320 0.007 0.000 0.291 74 A C -1.480 175.976 177.584 -0.213 0.000 1.086 74 A CA -0.659 51.224 52.037 -0.256 0.000 0.677 74 A CB 2.069 20.924 19.000 -0.242 0.000 1.278 74 A HN 0.965 nan 8.150 nan 0.000 0.414 75 V N -1.540 118.241 119.914 -0.222 0.000 3.001 75 V HA 0.903 5.027 4.120 0.007 0.000 0.314 75 V C 0.098 176.074 176.094 -0.197 0.000 1.099 75 V CA -0.123 62.064 62.300 -0.188 0.000 0.989 75 V CB 1.388 33.116 31.823 -0.158 0.000 1.040 75 V HN 1.570 nan 8.190 nan 0.000 0.434 76 T N 0.704 115.145 114.554 -0.189 0.000 2.814 76 T HA 0.716 5.070 4.350 0.007 0.000 0.297 76 T C 0.311 174.935 174.700 -0.127 0.000 0.956 76 T CA 0.356 62.353 62.100 -0.172 0.000 1.123 76 T CB 0.505 69.268 68.868 -0.175 0.000 0.902 76 T HN 1.699 nan 8.240 nan 0.000 0.528 77 G N 1.902 110.635 108.800 -0.111 0.000 2.766 77 G HA2 0.575 4.539 3.960 0.007 0.000 0.288 77 G HA3 0.575 4.539 3.960 0.007 0.000 0.288 77 G C -1.506 173.357 174.900 -0.063 0.000 1.408 77 G CA -0.933 44.115 45.100 -0.085 0.000 0.852 77 G HN 0.640 nan 8.290 nan 0.000 0.487 78 D N 0.403 120.775 120.400 -0.046 0.000 2.283 78 D HA 0.258 4.902 4.640 0.007 0.000 0.248 78 D C -0.016 176.268 176.300 -0.027 0.000 1.072 78 D CA -0.227 53.753 54.000 -0.032 0.000 0.929 78 D CB 1.049 41.835 40.800 -0.023 0.000 1.182 78 D HN 0.111 nan 8.370 nan 0.000 0.433 79 N N 0.383 119.071 118.700 -0.021 0.000 2.514 79 N HA 0.330 5.074 4.740 0.007 0.000 0.277 79 N C -0.357 175.147 175.510 -0.008 0.000 1.126 79 N CA 0.028 53.070 53.050 -0.014 0.000 0.978 79 N CB 0.850 39.329 38.487 -0.013 0.000 1.106 79 N HN 0.462 nan 8.380 nan 0.000 0.461 80 S N -0.877 114.820 115.700 -0.004 0.000 2.643 80 S HA 0.476 4.950 4.470 0.007 0.000 0.266 80 S C 0.527 175.129 174.600 0.003 0.000 1.130 80 S CA -0.371 57.829 58.200 -0.001 0.000 0.817 80 S CB 0.522 63.722 63.200 0.000 0.000 1.107 80 S HN 0.381 nan 8.310 nan 0.000 0.471 81 A N 0.782 123.604 122.820 0.003 0.000 1.933 81 A HA -0.048 4.276 4.320 0.007 0.000 0.218 81 A C 1.511 179.099 177.584 0.008 0.000 1.175 81 A CA 2.307 54.346 52.037 0.003 0.000 0.628 81 A CB -1.447 17.553 19.000 -0.000 0.000 0.814 81 A HN 0.832 nan 8.150 nan 0.000 0.444 82 D N -0.039 120.369 120.400 0.012 0.000 2.133 82 D HA -0.198 4.446 4.640 0.007 0.000 0.192 82 D C 1.963 178.290 176.300 0.046 0.000 1.001 82 D CA 2.157 56.171 54.000 0.023 0.000 0.844 82 D CB -0.803 40.012 40.800 0.025 0.000 0.944 82 D HN 0.508 nan 8.370 nan 0.000 0.447 83 I N 0.802 121.403 120.570 0.052 0.000 2.657 83 I HA 0.029 4.203 4.170 0.007 0.000 0.261 83 I C 2.404 178.575 176.117 0.090 0.000 1.212 83 I CA 1.833 63.186 61.300 0.088 0.000 1.453 83 I CB -1.608 36.417 38.000 0.041 0.000 1.092 83 I HN 0.173 nan 8.210 nan 0.000 0.452 84 A N 1.456 124.300 122.820 0.039 0.000 1.986 84 A HA -0.236 4.088 4.320 0.007 0.000 0.220 84 A C 2.629 180.207 177.584 -0.010 0.000 1.171 84 A CA 2.764 54.809 52.037 0.014 0.000 0.640 84 A CB -0.859 18.139 19.000 -0.002 0.000 0.811 84 A HN 1.020 nan 8.150 nan 0.000 0.451 85 K N -1.564 118.811 120.400 -0.042 0.000 2.063 85 K HA -0.114 4.210 4.320 0.007 0.000 0.208 85 K C 0.923 177.381 176.600 -0.237 0.000 1.048 85 K CA 1.180 57.367 56.287 -0.166 0.000 0.928 85 K CB -1.252 31.095 32.500 -0.256 0.000 0.713 85 K HN 0.574 nan 8.250 nan 0.000 0.442 86 Y N 1.360 121.641 120.300 -0.032 0.000 2.340 86 Y HA 0.440 4.994 4.550 0.007 0.000 0.327 86 Y C 0.584 176.460 175.900 -0.040 0.000 1.321 86 Y CA -1.265 56.812 58.100 -0.038 0.000 1.433 86 Y CB 0.203 38.635 38.460 -0.047 0.000 1.373 86 Y HN 0.100 nan 8.280 nan 0.000 0.538 87 D N 0.215 120.708 120.400 0.156 0.000 2.350 87 D HA 0.331 4.975 4.640 0.007 0.000 0.249 87 D C -1.158 175.168 176.300 0.045 0.000 1.119 87 D CA 0.288 54.324 54.000 0.059 0.000 0.886 87 D CB 0.937 41.752 40.800 0.025 0.000 1.195 87 D HN 0.118 nan 8.370 nan 0.000 0.437 88 V N 4.723 124.646 119.914 0.016 0.000 2.385 88 V HA 0.340 4.464 4.120 0.007 0.000 0.277 88 V C 0.115 176.198 176.094 -0.019 0.000 1.012 88 V CA -0.659 61.638 62.300 -0.005 0.000 0.832 88 V CB 0.446 32.273 31.823 0.007 0.000 1.028 88 V HN 0.420 nan 8.190 nan 0.000 0.436 89 I N 0.869 121.418 120.570 -0.035 0.000 3.067 89 I HA 0.800 4.974 4.170 0.007 0.000 0.312 89 I C -0.203 175.891 176.117 -0.038 0.000 1.073 89 I CA -0.544 60.737 61.300 -0.032 0.000 1.016 89 I CB 2.730 40.711 38.000 -0.032 0.000 1.227 89 I HN 0.304 nan 8.210 nan 0.000 0.456 90 T N 4.352 118.892 114.554 -0.024 0.000 2.749 90 T HA 0.444 4.798 4.350 0.007 0.000 0.287 90 T C -0.501 174.194 174.700 -0.009 0.000 0.970 90 T CA -0.215 61.874 62.100 -0.019 0.000 0.980 90 T CB 1.021 69.885 68.868 -0.005 0.000 0.924 90 T HN 0.469 nan 8.240 nan 0.000 0.456 91 L N 4.641 125.855 121.223 -0.015 0.000 2.261 91 L HA 0.659 5.003 4.340 0.007 0.000 0.289 91 L C 0.442 177.345 176.870 0.056 0.000 1.059 91 L CA -0.370 54.482 54.840 0.020 0.000 0.816 91 L CB -0.259 41.791 42.059 -0.015 0.000 1.191 91 L HN 0.738 nan 8.230 nan 0.000 0.431 92 A N 3.811 126.674 122.820 0.071 0.000 2.483 92 A HA 0.423 4.747 4.320 0.007 0.000 0.238 92 A C 0.620 178.266 177.584 0.103 0.000 1.070 92 A CA 0.242 52.321 52.037 0.069 0.000 0.770 92 A CB -0.179 18.854 19.000 0.055 0.000 1.008 92 A HN 0.965 nan 8.150 nan 0.000 0.497 93 S N 1.470 117.224 115.700 0.090 0.000 2.558 93 S HA 0.424 4.898 4.470 0.007 0.000 0.291 93 S C 0.199 174.856 174.600 0.095 0.000 1.306 93 S CA 0.413 58.683 58.200 0.116 0.000 1.056 93 S CB 0.600 63.851 63.200 0.086 0.000 0.836 93 S HN 1.677 nan 8.310 nan 0.000 0.504 94 S N 1.221 116.995 115.700 0.123 0.000 2.567 94 S HA 0.413 4.888 4.470 0.007 0.000 0.270 94 S C -1.417 173.172 174.600 -0.018 0.000 1.152 94 S CA -1.028 57.143 58.200 -0.048 0.000 0.835 94 S CB 0.956 63.971 63.200 -0.308 0.000 1.115 94 S HN 0.834 nan 8.310 nan 0.000 0.459 95 K N 1.227 121.573 120.400 -0.090 0.000 2.098 95 K HA 0.573 4.897 4.320 0.007 0.000 0.257 95 K C -1.286 175.199 176.600 -0.191 0.000 0.999 95 K CA -0.231 56.058 56.287 0.003 0.000 0.924 95 K CB 0.671 33.180 32.500 0.015 0.000 1.028 95 K HN 0.543 nan 8.250 nan 0.000 0.466 99 F N 1.451 121.260 119.950 -0.235 0.000 2.457 99 F HA 0.707 5.238 4.527 0.006 0.000 0.330 99 F C 0.748 176.464 175.800 -0.140 0.000 1.069 99 F CA -0.676 57.239 58.000 -0.142 0.000 1.009 99 F CB 1.326 40.257 39.000 -0.115 0.000 1.276 99 F HN 0.384 nan 8.300 nan 0.000 0.492 100 E N 0.512 120.770 120.200 0.097 0.000 2.210 100 E HA 0.643 4.997 4.350 0.007 0.000 0.266 100 E C -1.243 175.380 176.600 0.038 0.000 0.883 100 E CA -1.006 55.408 56.400 0.022 0.000 0.761 100 E CB 2.096 31.778 29.700 -0.029 0.000 1.156 100 E HN 0.617 nan 8.360 nan 0.000 0.412 101 A N 3.394 126.231 122.820 0.027 0.000 2.288 101 A HA 0.316 4.641 4.320 0.007 0.000 0.320 101 A C -0.579 177.024 177.584 0.032 0.000 1.217 101 A CA -0.491 51.569 52.037 0.038 0.000 0.840 101 A CB 0.944 19.981 19.000 0.062 0.000 1.179 101 A HN 0.602 nan 8.150 nan 0.000 0.504 102 Q N 2.001 121.821 119.800 0.033 0.000 2.333 102 Q HA 0.577 4.921 4.340 0.007 0.000 0.265 102 Q C -0.059 175.980 176.000 0.066 0.000 0.989 102 Q CA 0.203 56.027 55.803 0.034 0.000 0.842 102 Q CB 1.377 30.121 28.738 0.009 0.000 1.262 102 Q HN 1.479 nan 8.270 nan 0.000 0.451 103 G N 1.495 110.363 108.800 0.112 0.000 2.368 103 G HA2 0.324 4.289 3.960 0.007 0.000 0.302 103 G HA3 0.324 4.289 3.960 0.007 0.000 0.302 103 G C -1.524 173.465 174.900 0.148 0.000 1.329 103 G CA -0.509 44.656 45.100 0.109 0.000 0.935 103 G HN 0.744 nan 8.290 nan 0.000 0.590 104 A N -0.591 122.280 122.820 0.084 0.000 2.488 104 A HA 0.568 4.892 4.320 0.007 0.000 0.249 104 A C 0.670 178.273 177.584 0.031 0.000 1.083 104 A CA 0.143 52.204 52.037 0.039 0.000 0.768 104 A CB 0.297 19.300 19.000 0.005 0.000 1.017 104 A HN 1.699 nan 8.150 nan 0.000 0.496 105 V N 5.337 125.233 119.914 -0.030 0.000 2.546 105 V HA 0.255 4.379 4.120 0.007 0.000 0.284 105 V C -0.908 175.134 176.094 -0.087 0.000 1.050 105 V CA -0.476 61.797 62.300 -0.045 0.000 0.981 105 V CB 1.254 32.978 31.823 -0.164 0.000 0.990 105 V HN 0.974 nan 8.190 nan 0.000 0.474 106 P HA 0.078 nan 4.420 nan 0.000 0.252 106 P C 1.269 178.599 177.300 0.051 0.000 1.218 106 P CA 0.087 63.195 63.100 0.013 0.000 0.807 106 P CB 0.598 32.304 31.700 0.009 0.000 1.072 107 K N 1.245 121.663 120.400 0.030 0.000 2.044 107 K HA -0.141 4.183 4.320 0.007 0.000 0.210 107 K C 2.078 178.710 176.600 0.053 0.000 1.049 107 K CA 1.768 58.075 56.287 0.035 0.000 0.927 107 K CB -0.595 31.916 32.500 0.019 0.000 0.713 107 K HN -0.012 nan 8.250 nan 0.000 0.443 108 A N 0.379 123.236 122.820 0.063 0.000 1.933 108 A HA -0.091 4.233 4.320 0.007 0.000 0.218 108 A C 2.208 179.845 177.584 0.087 0.000 1.175 108 A CA 1.633 53.713 52.037 0.072 0.000 0.628 108 A CB -0.504 18.547 19.000 0.085 0.000 0.814 108 A HN 0.192 nan 8.150 nan 0.000 0.444 109 V N -0.130 119.857 119.914 0.122 0.000 2.358 109 V HA -0.305 3.819 4.120 0.007 0.000 0.246 109 V C 2.590 178.759 176.094 0.126 0.000 1.047 109 V CA 2.162 64.550 62.300 0.147 0.000 1.035 109 V CB -1.010 30.953 31.823 0.233 0.000 0.658 109 V HN 0.638 nan 8.190 nan 0.000 0.452 110 Q N -0.410 119.460 119.800 0.116 0.000 2.050 110 Q HA -0.258 4.086 4.340 0.007 0.000 0.202 110 Q C 2.454 178.498 176.000 0.073 0.000 0.980 110 Q CA 1.722 57.586 55.803 0.102 0.000 0.840 110 Q CB -0.320 28.465 28.738 0.078 0.000 0.898 110 Q HN 0.555 nan 8.270 nan 0.000 0.424 111 Q N 1.488 121.321 119.800 0.055 0.000 2.050 111 Q HA -0.141 4.203 4.340 0.007 0.000 0.202 111 Q C 0.777 176.790 176.000 0.022 0.000 0.980 111 Q CA 1.163 56.987 55.803 0.035 0.000 0.840 111 Q CB 0.030 28.786 28.738 0.030 0.000 0.898 111 Q HN -0.020 nan 8.270 nan 0.000 0.424 115 E N 1.040 121.242 120.200 0.004 0.000 2.077 115 E HA -0.069 4.285 4.350 0.007 0.000 0.193 115 E C 2.222 178.817 176.600 -0.008 0.000 0.989 115 E CA 1.744 58.165 56.400 0.035 0.000 0.800 115 E CB -0.408 29.292 29.700 0.001 0.000 0.746 115 E HN 0.420 nan 8.360 nan 0.000 0.452 116 V N 1.897 121.676 119.914 -0.225 0.000 2.287 116 V HA -0.254 3.870 4.120 0.007 0.000 0.248 116 V C 2.319 178.279 176.094 -0.223 0.000 1.053 116 V CA 1.839 63.869 62.300 -0.450 0.000 1.027 116 V CB -0.701 30.661 31.823 -0.769 0.000 0.646 116 V HN 0.290 nan 8.190 nan 0.000 0.447 117 H N -0.753 118.251 119.070 -0.109 0.000 2.352 117 H HA -0.211 4.349 4.556 0.006 0.000 0.299 117 H C 2.367 177.698 175.328 0.004 0.000 1.097 117 H CA 2.284 58.285 56.048 -0.079 0.000 1.311 117 H CB -0.513 29.202 29.762 -0.077 0.000 1.377 117 H HN 0.630 nan 8.280 nan 0.000 0.504 118 H N 0.090 119.210 119.070 0.083 0.000 2.353 118 H HA -0.182 4.379 4.556 0.007 0.000 0.300 118 H C 2.293 177.678 175.328 0.096 0.000 1.090 118 H CA 1.901 57.990 56.048 0.068 0.000 1.327 118 H CB -0.574 29.220 29.762 0.054 0.000 1.383 118 H HN 0.324 nan 8.280 nan 0.000 0.508 119 Y N 0.375 120.618 120.300 -0.096 0.000 2.181 119 Y HA -0.168 4.385 4.550 0.006 0.000 0.288 119 Y C 2.259 178.145 175.900 -0.023 0.000 1.146 119 Y CA 1.945 60.019 58.100 -0.044 0.000 1.164 119 Y CB -0.478 38.005 38.460 0.038 0.000 0.982 119 Y HN 0.273 nan 8.280 nan 0.000 0.515 120 I N -0.559 119.939 120.570 -0.121 0.000 2.252 120 I HA -0.321 3.853 4.170 0.007 0.000 0.245 120 I C 2.354 178.373 176.117 -0.163 0.000 1.102 120 I CA 1.846 63.051 61.300 -0.157 0.000 1.385 120 I CB -0.568 37.421 38.000 -0.018 0.000 1.064 120 I HN 0.284 nan 8.210 nan 0.000 0.414 121 H N 0.789 119.730 119.070 -0.215 0.000 2.422 121 H HA -0.177 4.383 4.556 0.007 0.000 0.298 121 H C 2.215 177.342 175.328 -0.336 0.000 1.098 121 H CA 1.817 57.738 56.048 -0.211 0.000 1.315 121 H CB 0.173 29.858 29.762 -0.129 0.000 1.382 121 H HN 0.364 nan 8.280 nan 0.000 0.523 122 Q N -1.583 117.899 119.800 -0.531 0.000 2.165 122 Q HA -0.018 4.326 4.340 0.007 0.000 0.197 122 Q C 0.756 176.268 176.000 -0.813 0.000 0.952 122 Q CA 0.985 56.271 55.803 -0.863 0.000 0.848 122 Q CB 0.498 28.336 28.738 -1.500 0.000 0.931 122 Q HN 0.556 nan 8.270 nan 0.000 0.470 123 Y N -1.318 118.735 120.300 -0.412 0.000 2.527 123 Y HA 0.247 4.800 4.550 0.006 0.000 0.247 123 Y C 0.507 176.202 175.900 -0.341 0.000 1.138 123 Y CA -0.149 57.716 58.100 -0.391 0.000 1.228 123 Y CB 1.115 39.259 38.460 -0.527 0.000 1.252 123 Y HN -0.075 nan 8.280 nan 0.000 0.531 124 Q N -0.355 119.320 119.800 -0.209 0.000 2.106 124 Q HA 0.440 4.784 4.340 0.007 0.000 0.273 124 Q C 1.366 177.306 176.000 -0.100 0.000 0.853 124 Q CA 0.298 56.026 55.803 -0.125 0.000 1.118 124 Q CB 1.021 29.690 28.738 -0.116 0.000 1.240 124 Q HN 0.356 nan 8.270 nan 0.000 0.445 125 A N 1.273 124.021 122.820 -0.120 0.000 1.940 125 A HA -0.150 4.174 4.320 0.007 0.000 0.219 125 A C 1.475 179.020 177.584 -0.064 0.000 1.176 125 A CA 1.365 53.338 52.037 -0.107 0.000 0.631 125 A CB 0.008 18.920 19.000 -0.147 0.000 0.814 125 A HN 0.269 nan 8.150 nan 0.000 0.446 126 N N -1.400 117.267 118.700 -0.054 0.000 2.230 126 N HA 0.056 4.800 4.740 0.007 0.000 0.202 126 N C 0.476 175.972 175.510 -0.024 0.000 1.119 126 N CA 0.798 53.827 53.050 -0.034 0.000 0.851 126 N CB 0.670 39.139 38.487 -0.031 0.000 0.990 126 N HN 0.418 nan 8.380 nan 0.000 0.497 127 T N -0.494 114.044 114.554 -0.027 0.000 2.978 127 T HA 0.108 4.462 4.350 0.007 0.000 0.248 127 T C 0.830 175.517 174.700 -0.022 0.000 1.018 127 T CA -0.100 61.988 62.100 -0.021 0.000 1.026 127 T CB 0.956 69.813 68.868 -0.018 0.000 1.032 127 T HN -0.087 nan 8.240 nan 0.000 0.485 128 V N 2.499 122.399 119.914 -0.023 0.000 2.811 128 V HA 0.299 4.423 4.120 0.007 0.000 0.302 128 V C -0.414 175.678 176.094 -0.003 0.000 1.063 128 V CA -0.171 62.120 62.300 -0.014 0.000 1.088 128 V CB 0.858 32.675 31.823 -0.010 0.000 0.982 128 V HN 0.232 nan 8.190 nan 0.000 0.485 129 K N 3.366 123.769 120.400 0.004 0.000 2.123 129 K HA 0.463 4.787 4.320 0.007 0.000 0.259 129 K C -0.255 176.379 176.600 0.057 0.000 0.960 129 K CA -0.272 56.026 56.287 0.018 0.000 0.872 129 K CB 1.564 34.062 32.500 -0.002 0.000 1.079 129 K HN 0.767 nan 8.250 nan 0.000 0.440 130 S N 0.937 116.675 115.700 0.063 0.000 2.955 130 S HA 0.600 5.074 4.470 0.007 0.000 0.294 130 S C -0.395 174.275 174.600 0.115 0.000 1.198 130 S CA -0.719 57.540 58.200 0.098 0.000 1.008 130 S CB 0.415 63.661 63.200 0.076 0.000 1.279 130 S HN 0.623 nan 8.310 nan 0.000 0.508 131 A N 3.371 126.292 122.820 0.167 0.000 2.583 131 A HA 0.921 5.245 4.320 0.007 0.000 0.289 131 A C -3.198 174.554 177.584 0.280 0.000 1.151 131 A CA -1.930 50.212 52.037 0.175 0.000 0.695 131 A CB 0.236 19.316 19.000 0.132 0.000 1.290 131 A HN 0.524 nan 8.150 nan 0.000 0.419 132 P HA 0.482 nan 4.420 nan 0.000 0.269 132 P C -0.991 176.575 177.300 0.444 0.000 1.209 132 P CA 0.345 63.593 63.100 0.247 0.000 0.776 132 P CB 0.089 31.875 31.700 0.144 0.000 0.876 133 F N 0.978 121.122 119.950 0.323 0.000 2.603 133 F HA 0.850 5.381 4.527 0.005 0.000 0.317 133 F C -0.991 175.036 175.800 0.378 0.000 1.066 133 F CA -1.602 56.604 58.000 0.344 0.000 0.941 133 F CB 1.204 40.355 39.000 0.252 0.000 1.291 133 F HN 0.264 nan 8.300 nan 0.000 0.472 134 F N -1.513 118.635 119.950 0.331 0.000 2.645 134 F HA 0.757 5.287 4.527 0.005 0.000 0.310 134 F C -1.380 174.555 175.800 0.225 0.000 1.102 134 F CA -1.395 56.687 58.000 0.137 0.000 0.952 134 F CB 1.537 40.512 39.000 -0.041 0.000 1.326 134 F HN 0.570 nan 8.300 nan 0.000 0.456 135 E N 1.906 122.327 120.200 0.369 0.000 2.216 135 E HA 0.548 4.902 4.350 0.007 0.000 0.279 135 E C -1.595 175.090 176.600 0.142 0.000 0.997 135 E CA -0.941 55.565 56.400 0.175 0.000 0.817 135 E CB 2.304 32.103 29.700 0.166 0.000 1.096 135 E HN 0.596 nan 8.360 nan 0.000 0.393 136 L N 3.642 124.868 121.223 0.006 0.000 2.349 136 L HA 0.366 4.710 4.340 0.007 0.000 0.278 136 L C -1.876 174.923 176.870 -0.118 0.000 0.996 136 L CA -0.550 54.329 54.840 0.065 0.000 0.825 136 L CB 0.618 42.807 42.059 0.216 0.000 1.243 136 L HN 0.447 nan 8.230 nan 0.000 0.412 137 Y N 3.837 124.265 120.300 0.213 0.000 2.402 137 Y HA 0.424 4.978 4.550 0.007 0.000 0.332 137 Y C 0.284 176.306 175.900 0.202 0.000 0.960 137 Y CA -0.621 57.617 58.100 0.230 0.000 1.228 137 Y CB 1.074 39.611 38.460 0.129 0.000 1.120 137 Y HN 0.627 nan 8.280 nan 0.000 0.491 138 Q N 0.331 120.323 119.800 0.320 0.000 2.396 138 Q HA 0.196 4.540 4.340 0.007 0.000 0.221 138 Q C -0.681 175.503 176.000 0.307 0.000 1.025 138 Q CA -0.867 55.072 55.803 0.228 0.000 0.946 138 Q CB 0.872 29.678 28.738 0.114 0.000 1.224 138 Q HN 0.483 nan 8.270 nan 0.000 0.539 139 D N -0.824 119.698 120.400 0.203 0.000 2.357 139 D HA 0.529 5.173 4.640 0.007 0.000 0.242 139 D C -0.033 176.407 176.300 0.234 0.000 1.153 139 D CA 1.377 55.486 54.000 0.182 0.000 0.918 139 D CB 0.898 41.766 40.800 0.114 0.000 1.181 139 D HN 0.794 nan 8.370 nan 0.000 0.435 140 G N 1.442 110.359 108.800 0.195 0.000 2.350 140 G HA2 0.124 4.088 3.960 0.007 0.000 0.276 140 G HA3 0.124 4.088 3.960 0.007 0.000 0.276 140 G C -1.540 173.417 174.900 0.095 0.000 1.313 140 G CA -0.523 44.700 45.100 0.206 0.000 0.903 140 G HN 0.540 nan 8.290 nan 0.000 0.490 141 D N 0.640 121.105 120.400 0.108 0.000 2.456 141 D HA 0.450 5.094 4.640 0.007 0.000 0.219 141 D C 1.818 178.027 176.300 -0.152 0.000 1.126 141 D CA 0.443 54.429 54.000 -0.023 0.000 0.890 141 D CB 0.735 41.543 40.800 0.014 0.000 1.025 141 D HN 0.601 nan 8.370 nan 0.000 0.511 142 T N -0.543 113.740 114.554 -0.452 0.000 3.113 142 T HA -0.144 4.210 4.350 0.007 0.000 0.263 142 T C 1.573 176.061 174.700 -0.354 0.000 1.143 142 T CA 1.203 62.823 62.100 -0.800 0.000 1.090 142 T CB -0.410 67.952 68.868 -0.843 0.000 0.922 142 T HN 0.359 nan 8.240 nan 0.000 0.521 143 T N -1.311 113.124 114.554 -0.199 0.000 3.100 143 T HA 0.195 4.549 4.350 0.007 0.000 0.253 143 T C 1.000 175.677 174.700 -0.038 0.000 1.118 143 T CA -0.004 62.030 62.100 -0.110 0.000 1.058 143 T CB -0.217 68.594 68.868 -0.095 0.000 0.953 143 T HN 0.328 nan 8.240 nan 0.000 0.515 144 S N 0.866 116.567 115.700 0.002 0.000 2.580 144 S HA 0.145 4.619 4.470 0.007 0.000 0.274 144 S C 1.163 175.811 174.600 0.081 0.000 1.329 144 S CA -0.577 57.654 58.200 0.053 0.000 1.036 144 S CB 0.623 63.877 63.200 0.090 0.000 0.919 144 S HN 0.268 nan 8.310 nan 0.000 0.515 145 E N 2.465 122.699 120.200 0.056 0.000 2.478 145 E HA 0.024 4.378 4.350 0.007 0.000 0.198 145 E C 0.774 177.414 176.600 0.066 0.000 1.046 145 E CA 0.577 57.010 56.400 0.056 0.000 0.870 145 E CB 0.111 29.831 29.700 0.033 0.000 0.818 145 E HN 0.464 nan 8.360 nan 0.000 0.527 146 K N -0.290 120.156 120.400 0.077 0.000 2.358 146 K HA 0.044 4.368 4.320 0.007 0.000 0.197 146 K C 0.302 176.948 176.600 0.078 0.000 1.025 146 K CA -0.414 55.909 56.287 0.060 0.000 1.104 146 K CB -0.147 32.377 32.500 0.041 0.000 0.855 146 K HN 0.114 nan 8.250 nan 0.000 0.531 147 Y N 1.618 121.928 120.300 0.017 0.000 2.511 147 Y HA 0.089 4.643 4.550 0.007 0.000 0.332 147 Y C 0.080 176.001 175.900 0.036 0.000 1.177 147 Y CA 0.026 58.144 58.100 0.028 0.000 1.422 147 Y CB 0.331 38.811 38.460 0.032 0.000 1.271 147 Y HN -0.090 nan 8.280 nan 0.000 0.550 148 I N 6.151 126.281 120.570 -0.733 0.000 2.339 148 I HA 0.239 4.414 4.170 0.007 0.000 0.290 148 I C -0.374 175.396 176.117 -0.578 0.000 0.994 148 I CA -0.404 60.617 61.300 -0.464 0.000 1.191 148 I CB 1.523 39.354 38.000 -0.282 0.000 1.343 148 I HN 0.584 nan 8.210 nan 0.000 0.458 149 T N 5.432 119.877 114.554 -0.182 0.000 2.823 149 T HA 0.329 4.683 4.350 0.007 0.000 0.279 149 T C -0.341 174.323 174.700 -0.061 0.000 0.998 149 T CA -0.695 61.351 62.100 -0.090 0.000 0.994 149 T CB 1.270 70.147 68.868 0.016 0.000 0.960 149 T HN 0.457 nan 8.240 nan 0.000 0.448 150 E N 2.099 122.285 120.200 -0.023 0.000 2.266 150 E HA 0.454 4.808 4.350 0.007 0.000 0.277 150 E C -0.576 176.105 176.600 0.134 0.000 1.018 150 E CA -0.483 55.958 56.400 0.068 0.000 0.840 150 E CB 1.474 31.301 29.700 0.212 0.000 1.082 150 E HN 0.470 nan 8.360 nan 0.000 0.395 151 I N 2.902 123.536 120.570 0.106 0.000 2.389 151 I HA 0.293 4.467 4.170 0.007 0.000 0.288 151 I C -0.814 175.367 176.117 0.106 0.000 0.999 151 I CA -0.587 60.806 61.300 0.155 0.000 1.129 151 I CB 0.731 38.807 38.000 0.127 0.000 1.288 151 I HN 0.427 nan 8.210 nan 0.000 0.444 155 V N -1.718 118.102 119.914 -0.156 0.000 3.102 155 V HA 0.688 4.812 4.120 0.007 0.000 0.312 155 V C -0.040 176.011 176.094 -0.072 0.000 1.135 155 V CA -1.196 61.057 62.300 -0.077 0.000 1.022 155 V CB 2.133 33.921 31.823 -0.058 0.000 1.056 155 V HN 0.546 nan 8.190 nan 0.000 0.436 156 K N 1.290 121.667 120.400 -0.039 0.000 2.295 156 K HA 0.670 4.994 4.320 0.007 0.000 0.270 156 K C 0.381 176.972 176.600 -0.017 0.000 1.011 156 K CA 0.772 57.044 56.287 -0.025 0.000 0.953 156 K CB 0.757 33.249 32.500 -0.013 0.000 0.956 156 K HN 1.582 nan 8.250 nan 0.000 0.477 157 G N 0.000 108.795 108.800 -0.009 0.000 5.446 157 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 157 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 157 G CA 0.000 45.102 45.100 0.003 0.000 0.502 157 G HN 0.000 nan 8.290 nan 0.000 0.925