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 1yhq_1_R DATA FIRST_RESID 1 DATA SEQUENCE GISYSVEADP DTTAKAMLRE RQMSFKHSKA IAREIKGKTA GEAVDYLEAV DATA SEQUENCE IEGDQPVPFK QHNSGVGHKS KVDGWDAGRY PEKASKAFLD LLENAVGNAD DATA SEQUENCE HQGFDGEAMT IKHVAAHKVG EQQGRKPRAM GRASAWNSPQ VDVELILEEP 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.820 174.900 -0.133 0.000 0.946 1 G CA 0.000 45.038 45.100 -0.103 0.000 0.502 2 I N -1.754 118.703 120.570 -0.188 0.000 3.276 2 I HA 0.816 4.986 4.170 0.000 0.000 0.306 2 I C 0.021 175.997 176.117 -0.235 0.000 1.060 2 I CA -0.510 60.635 61.300 -0.257 0.000 1.133 2 I CB 1.509 39.250 38.000 -0.433 0.000 1.473 2 I HN 0.374 nan 8.210 nan 0.000 0.649 3 S N 0.053 115.613 115.700 -0.234 0.000 2.569 3 S HA 0.472 4.942 4.470 0.000 0.000 0.280 3 S C -1.188 173.303 174.600 -0.182 0.000 1.111 3 S CA -0.452 57.643 58.200 -0.175 0.000 0.887 3 S CB 1.219 64.386 63.200 -0.054 0.000 1.095 3 S HN 0.458 nan 8.310 nan 0.000 0.476 4 Y N 2.164 122.459 120.300 -0.008 0.000 2.729 4 Y HA -0.032 4.518 4.550 0.000 0.000 0.331 4 Y C 1.952 177.880 175.900 0.047 0.000 1.208 4 Y CA 0.238 58.363 58.100 0.041 0.000 1.521 4 Y CB 0.149 38.639 38.460 0.051 0.000 1.233 4 Y HN 0.767 nan 8.280 nan 0.000 0.539 5 S N 0.577 116.400 115.700 0.204 0.000 2.593 5 S HA 0.198 4.668 4.470 0.000 0.000 0.217 5 S C 0.226 174.871 174.600 0.075 0.000 0.966 5 S CA -0.190 58.087 58.200 0.128 0.000 0.914 5 S CB -0.150 63.140 63.200 0.149 0.000 0.776 5 S HN 0.275 nan 8.310 nan 0.000 0.523 6 V N 1.502 121.480 119.914 0.107 0.000 2.823 6 V HA 0.382 4.502 4.120 0.000 0.000 0.312 6 V C -0.234 175.887 176.094 0.045 0.000 1.072 6 V CA -1.107 61.189 62.300 -0.007 0.000 0.937 6 V CB 2.046 33.768 31.823 -0.169 0.000 1.013 6 V HN 0.301 nan 8.190 nan 0.000 0.430 7 E N 1.867 122.069 120.200 0.004 0.000 2.383 7 E HA 0.568 4.918 4.350 0.000 0.000 0.264 7 E C -0.298 176.293 176.600 -0.014 0.000 1.050 7 E CA -0.119 56.281 56.400 -0.000 0.000 0.896 7 E CB 1.282 30.978 29.700 -0.008 0.000 0.982 7 E HN 0.827 nan 8.360 nan 0.000 0.424 8 A N 3.028 125.827 122.820 -0.034 0.000 2.402 8 A HA 0.159 4.479 4.320 0.000 0.000 0.291 8 A C -1.095 176.461 177.584 -0.046 0.000 1.051 8 A CA -0.801 51.203 52.037 -0.056 0.000 0.716 8 A CB 1.247 20.177 19.000 -0.116 0.000 1.223 8 A HN 0.591 nan 8.150 nan 0.000 0.425 9 D N 5.019 125.402 120.400 -0.029 0.000 2.338 9 D HA 0.165 4.805 4.640 0.000 0.000 0.255 9 D C -1.153 175.148 176.300 0.002 0.000 1.237 9 D CA -1.495 52.500 54.000 -0.009 0.000 0.883 9 D CB 1.355 42.157 40.800 0.004 0.000 1.087 9 D HN 0.273 nan 8.370 nan 0.000 0.485 10 P HA -0.157 nan 4.420 nan 0.000 0.217 10 P C 0.589 177.958 177.300 0.115 0.000 1.148 10 P CA 0.909 64.031 63.100 0.037 0.000 0.828 10 P CB 0.483 32.196 31.700 0.023 0.000 0.783 11 D N -0.365 120.095 120.400 0.100 0.000 2.310 11 D HA -0.045 4.595 4.640 0.000 0.000 0.212 11 D C 1.253 177.715 176.300 0.269 0.000 0.965 11 D CA 1.579 55.662 54.000 0.139 0.000 0.879 11 D CB -0.167 40.673 40.800 0.067 0.000 0.921 11 D HN 0.374 nan 8.370 nan 0.000 0.510 12 T N -3.569 111.115 114.554 0.217 0.000 3.399 12 T HA 0.232 4.582 4.350 0.000 0.000 0.305 12 T C 0.140 174.771 174.700 -0.115 0.000 0.983 12 T CA -0.521 61.695 62.100 0.193 0.000 0.967 12 T CB 0.764 69.695 68.868 0.105 0.000 1.186 12 T HN -0.185 nan 8.240 nan 0.000 0.504 13 T N 1.038 115.489 114.554 -0.171 0.000 2.894 13 T HA 0.758 5.108 4.350 0.000 0.000 0.309 13 T C -1.787 172.731 174.700 -0.304 0.000 1.208 13 T CA -0.215 61.711 62.100 -0.290 0.000 1.016 13 T CB 1.689 70.473 68.868 -0.141 0.000 1.192 13 T HN 0.586 nan 8.240 nan 0.000 0.491 14 A N 2.983 125.625 122.820 -0.297 0.000 2.386 14 A HA 0.873 5.193 4.320 0.000 0.000 0.311 14 A C -0.846 176.664 177.584 -0.124 0.000 1.068 14 A CA -0.727 51.205 52.037 -0.175 0.000 0.743 14 A CB 1.316 20.209 19.000 -0.179 0.000 1.258 14 A HN 0.751 nan 8.150 nan 0.000 0.429 15 K N 0.021 120.363 120.400 -0.096 0.000 2.295 15 K HA 0.880 5.200 4.320 0.000 0.000 0.239 15 K C -0.691 175.945 176.600 0.059 0.000 0.991 15 K CA -0.589 55.649 56.287 -0.082 0.000 0.845 15 K CB 2.563 34.849 32.500 -0.357 0.000 1.197 15 K HN 1.099 nan 8.250 nan 0.000 0.441 16 A N 1.446 124.378 122.820 0.187 0.000 2.599 16 A HA 0.694 5.014 4.320 0.000 0.000 0.294 16 A C -1.605 176.057 177.584 0.129 0.000 1.055 16 A CA -0.733 51.388 52.037 0.139 0.000 0.683 16 A CB 1.397 20.428 19.000 0.052 0.000 1.278 16 A HN 0.591 nan 8.150 nan 0.000 0.412 17 M N 1.221 120.840 119.600 0.031 0.000 2.569 17 M HA 0.517 4.997 4.480 0.000 0.000 0.279 17 M C -1.628 174.620 176.300 -0.087 0.000 1.253 17 M CA -0.360 54.897 55.300 -0.071 0.000 0.867 17 M CB 2.350 34.866 32.600 -0.140 0.000 1.727 17 M HN 0.621 nan 8.290 nan 0.000 0.467 18 L N 1.792 122.942 121.223 -0.123 0.000 2.342 18 L HA 0.680 5.020 4.340 0.000 0.000 0.271 18 L C -0.604 176.211 176.870 -0.092 0.000 1.008 18 L CA -1.068 53.705 54.840 -0.111 0.000 0.818 18 L CB 1.757 43.720 42.059 -0.160 0.000 1.296 18 L HN 0.559 nan 8.230 nan 0.000 0.427 19 R N 1.816 122.274 120.500 -0.069 0.000 2.561 19 R HA 0.266 4.606 4.340 0.000 0.000 0.297 19 R C -0.414 175.858 176.300 -0.047 0.000 0.969 19 R CA -0.712 55.351 56.100 -0.062 0.000 0.879 19 R CB 1.628 31.895 30.300 -0.056 0.000 1.178 19 R HN 0.655 nan 8.270 nan 0.000 0.445 20 E N 1.324 121.494 120.200 -0.049 0.000 2.294 20 E HA -0.244 4.106 4.350 0.000 0.000 0.228 20 E C -0.363 176.220 176.600 -0.027 0.000 1.253 20 E CA 0.700 57.075 56.400 -0.041 0.000 0.716 20 E CB -0.467 29.210 29.700 -0.038 0.000 1.184 20 E HN 0.197 nan 8.360 nan 0.000 0.374 21 R N 0.974 121.461 120.500 -0.022 0.000 2.442 21 R HA 0.097 4.437 4.340 0.000 0.000 0.291 21 R C 0.499 176.802 176.300 0.006 0.000 1.069 21 R CA 0.258 56.356 56.100 -0.003 0.000 1.022 21 R CB 0.334 30.637 30.300 0.004 0.000 0.976 21 R HN 0.317 nan 8.270 nan 0.000 0.443 22 Q N 4.184 123.990 119.800 0.010 0.000 2.566 22 Q HA 0.274 4.614 4.340 0.000 0.000 0.221 22 Q C 0.095 176.110 176.000 0.025 0.000 1.195 22 Q CA 0.042 55.850 55.803 0.009 0.000 0.967 22 Q CB 0.417 29.160 28.738 0.008 0.000 1.337 22 Q HN 0.487 nan 8.270 nan 0.000 0.553 23 M N -1.905 117.715 119.600 0.033 0.000 2.721 23 M HA 0.467 4.947 4.480 0.000 0.000 0.271 23 M C -0.666 175.649 176.300 0.025 0.000 1.259 23 M CA -1.070 54.261 55.300 0.051 0.000 0.835 23 M CB 1.734 34.395 32.600 0.103 0.000 1.689 23 M HN 0.069 nan 8.290 nan 0.000 0.470 24 S N 0.701 116.385 115.700 -0.027 0.000 2.515 24 S HA 0.123 4.593 4.470 0.000 0.000 0.285 24 S C 0.347 174.927 174.600 -0.034 0.000 1.265 24 S CA -0.345 57.751 58.200 -0.173 0.000 1.079 24 S CB -0.096 62.700 63.200 -0.673 0.000 0.877 24 S HN 0.634 nan 8.310 nan 0.000 0.493 25 F N 5.737 125.580 119.950 -0.178 0.000 2.146 25 F HA 0.078 4.605 4.527 0.000 0.000 0.298 25 F C 1.867 177.562 175.800 -0.175 0.000 1.096 25 F CA 1.530 59.453 58.000 -0.129 0.000 1.275 25 F CB -0.426 38.495 39.000 -0.133 0.000 1.008 25 F HN 0.680 nan 8.300 nan 0.000 0.480 26 K N -0.700 119.438 120.400 -0.436 0.000 2.097 26 K HA -0.194 4.126 4.320 0.000 0.000 0.206 26 K C 1.957 178.328 176.600 -0.382 0.000 1.049 26 K CA 1.914 57.823 56.287 -0.630 0.000 0.933 26 K CB -0.519 31.525 32.500 -0.760 0.000 0.717 26 K HN 0.511 nan 8.250 nan 0.000 0.442 27 H N -0.545 118.331 119.070 -0.323 0.000 2.395 27 H HA 0.003 4.559 4.556 0.000 0.000 0.299 27 H C 2.212 177.400 175.328 -0.232 0.000 1.070 27 H CA 0.679 56.562 56.048 -0.275 0.000 1.356 27 H CB 0.294 30.018 29.762 -0.063 0.000 1.401 27 H HN 0.089 nan 8.280 nan 0.000 0.524 28 S N 0.682 116.370 115.700 -0.020 0.000 2.382 28 S HA -0.123 4.347 4.470 0.000 0.000 0.228 28 S C 1.881 176.416 174.600 -0.108 0.000 1.027 28 S CA 1.086 59.309 58.200 0.038 0.000 0.991 28 S CB -0.021 63.349 63.200 0.283 0.000 0.823 28 S HN 0.390 nan 8.310 nan 0.000 0.469 29 K N 1.546 121.770 120.400 -0.293 0.000 2.057 29 K HA -0.027 4.293 4.320 0.000 0.000 0.207 29 K C 2.421 178.888 176.600 -0.222 0.000 1.049 29 K CA 1.249 57.360 56.287 -0.294 0.000 0.931 29 K CB -0.342 31.919 32.500 -0.398 0.000 0.714 29 K HN 0.330 nan 8.250 nan 0.000 0.440 30 A N 1.530 124.200 122.820 -0.251 0.000 1.877 30 A HA -0.150 4.170 4.320 0.000 0.000 0.216 30 A C 2.163 179.653 177.584 -0.158 0.000 1.186 30 A CA 1.335 53.245 52.037 -0.212 0.000 0.620 30 A CB -0.602 18.214 19.000 -0.306 0.000 0.822 30 A HN 0.171 nan 8.150 nan 0.000 0.443 31 I N -0.373 120.058 120.570 -0.231 0.000 2.179 31 I HA -0.266 3.904 4.170 0.000 0.000 0.242 31 I C 3.016 178.948 176.117 -0.310 0.000 1.088 31 I CA 0.983 62.088 61.300 -0.324 0.000 1.357 31 I CB -0.437 37.128 38.000 -0.725 0.000 1.051 31 I HN 0.372 nan 8.210 nan 0.000 0.409 32 A N 1.066 123.725 122.820 -0.270 0.000 1.851 32 A HA -0.294 4.026 4.320 0.000 0.000 0.216 32 A C 2.431 179.980 177.584 -0.059 0.000 1.195 32 A CA 2.166 54.181 52.037 -0.037 0.000 0.622 32 A CB -0.869 18.183 19.000 0.087 0.000 0.831 32 A HN 0.381 nan 8.150 nan 0.000 0.444 33 R N -0.442 120.004 120.500 -0.089 0.000 2.134 33 R HA -0.282 4.058 4.340 0.000 0.000 0.248 33 R C 2.084 178.320 176.300 -0.106 0.000 1.143 33 R CA 2.334 58.376 56.100 -0.096 0.000 0.957 33 R CB -0.305 29.917 30.300 -0.130 0.000 0.867 33 R HN 0.546 nan 8.270 nan 0.000 0.441 34 E N 0.732 120.861 120.200 -0.120 0.000 2.072 34 E HA -0.129 4.221 4.350 0.000 0.000 0.190 34 E C 1.899 178.363 176.600 -0.226 0.000 0.982 34 E CA 1.647 57.950 56.400 -0.161 0.000 0.803 34 E CB -0.201 29.430 29.700 -0.115 0.000 0.755 34 E HN 0.675 nan 8.360 nan 0.000 0.453 35 I N -1.704 118.769 120.570 -0.162 0.000 3.251 35 I HA 0.103 4.273 4.170 0.000 0.000 0.277 35 I C 0.962 177.038 176.117 -0.068 0.000 1.268 35 I CA -0.095 61.123 61.300 -0.137 0.000 1.449 35 I CB -0.227 37.761 38.000 -0.019 0.000 1.083 35 I HN -0.149 nan 8.210 nan 0.000 0.464 36 K N 2.227 122.600 120.400 -0.046 0.000 2.489 36 K HA 0.208 4.528 4.320 0.000 0.000 0.278 36 K C 1.149 177.731 176.600 -0.031 0.000 1.000 36 K CA 1.218 57.497 56.287 -0.013 0.000 1.012 36 K CB 0.259 32.761 32.500 0.003 0.000 0.903 36 K HN 0.519 nan 8.250 nan 0.000 0.485 37 G N 2.923 111.715 108.800 -0.013 0.000 2.241 37 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 37 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 37 G C -0.055 174.828 174.900 -0.028 0.000 0.998 37 G CA 0.265 45.353 45.100 -0.021 0.000 0.621 37 G HN 0.611 nan 8.290 nan 0.000 0.519 38 K N 0.449 120.827 120.400 -0.037 0.000 2.117 38 K HA 0.537 4.857 4.320 0.000 0.000 0.240 38 K C 0.273 176.867 176.600 -0.011 0.000 1.031 38 K CA -0.008 56.258 56.287 -0.036 0.000 0.909 38 K CB 0.405 32.869 32.500 -0.059 0.000 1.097 38 K HN 0.067 nan 8.250 nan 0.000 0.492 39 T N 0.630 115.183 114.554 -0.003 0.000 2.909 39 T HA 0.165 4.515 4.350 0.000 0.000 0.289 39 T C 1.255 175.967 174.700 0.021 0.000 1.005 39 T CA -0.115 61.989 62.100 0.008 0.000 1.084 39 T CB 1.442 70.317 68.868 0.012 0.000 0.975 39 T HN 0.646 nan 8.240 nan 0.000 0.509 40 A N 3.348 126.182 122.820 0.023 0.000 1.903 40 A HA -0.068 4.252 4.320 0.000 0.000 0.219 40 A C 2.430 180.044 177.584 0.049 0.000 1.191 40 A CA 2.378 54.438 52.037 0.037 0.000 0.638 40 A CB -1.387 17.631 19.000 0.029 0.000 0.823 40 A HN 0.936 nan 8.150 nan 0.000 0.451 41 G N -0.733 108.092 108.800 0.042 0.000 2.418 41 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 41 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 41 G C 1.415 176.348 174.900 0.056 0.000 1.158 41 G CA 1.015 46.144 45.100 0.048 0.000 0.771 41 G HN 0.694 nan 8.290 nan 0.000 0.545 42 E N 0.636 120.865 120.200 0.049 0.000 2.077 42 E HA -0.040 4.310 4.350 0.000 0.000 0.193 42 E C 2.950 179.606 176.600 0.094 0.000 0.989 42 E CA 0.751 57.185 56.400 0.056 0.000 0.800 42 E CB -0.216 29.498 29.700 0.023 0.000 0.746 42 E HN 0.404 nan 8.360 nan 0.000 0.452 43 A N 1.177 124.048 122.820 0.084 0.000 1.883 43 A HA -0.181 4.139 4.320 0.000 0.000 0.217 43 A C 2.564 180.253 177.584 0.175 0.000 1.186 43 A CA 1.477 53.594 52.037 0.134 0.000 0.624 43 A CB -0.879 18.186 19.000 0.108 0.000 0.822 43 A HN 0.121 nan 8.150 nan 0.000 0.444 44 V N 0.826 120.814 119.914 0.122 0.000 2.255 44 V HA -0.291 3.829 4.120 0.000 0.000 0.247 44 V C 2.225 178.378 176.094 0.097 0.000 1.051 44 V CA 2.395 64.757 62.300 0.104 0.000 1.018 44 V CB -0.877 30.992 31.823 0.077 0.000 0.641 44 V HN 0.535 nan 8.190 nan 0.000 0.445 45 D N -1.246 119.213 120.400 0.098 0.000 2.144 45 D HA -0.203 4.437 4.640 0.000 0.000 0.199 45 D C 1.943 178.305 176.300 0.104 0.000 0.984 45 D CA 1.659 55.710 54.000 0.085 0.000 0.834 45 D CB -0.258 40.590 40.800 0.080 0.000 0.955 45 D HN 0.598 nan 8.370 nan 0.000 0.465 46 Y N 1.729 122.042 120.300 0.022 0.000 2.114 46 Y HA -0.161 4.389 4.550 0.000 0.000 0.284 46 Y C 2.270 178.182 175.900 0.020 0.000 1.143 46 Y CA 1.342 59.452 58.100 0.017 0.000 1.135 46 Y CB -0.556 37.909 38.460 0.007 0.000 0.980 46 Y HN -0.118 nan 8.280 nan 0.000 0.499 47 L N 0.059 121.271 121.223 -0.018 0.000 2.131 47 L HA -0.204 4.136 4.340 0.000 0.000 0.210 47 L C 2.240 179.053 176.870 -0.094 0.000 1.092 47 L CA 1.697 56.473 54.840 -0.107 0.000 0.759 47 L CB -0.553 41.540 42.059 0.056 0.000 0.903 47 L HN 0.332 nan 8.230 nan 0.000 0.435 48 E N 0.102 120.279 120.200 -0.039 0.000 2.208 48 E HA -0.133 4.217 4.350 0.000 0.000 0.193 48 E C 2.279 178.846 176.600 -0.055 0.000 0.988 48 E CA 0.906 57.291 56.400 -0.026 0.000 0.828 48 E CB -0.056 29.646 29.700 0.003 0.000 0.763 48 E HN 0.487 nan 8.360 nan 0.000 0.478 49 A N 0.819 123.585 122.820 -0.090 0.000 1.968 49 A HA -0.073 4.247 4.320 0.000 0.000 0.217 49 A C 2.409 179.927 177.584 -0.110 0.000 1.169 49 A CA 0.658 52.642 52.037 -0.089 0.000 0.638 49 A CB -0.299 18.654 19.000 -0.078 0.000 0.812 49 A HN 0.083 nan 8.150 nan 0.000 0.446 50 V N 0.413 120.204 119.914 -0.204 0.000 2.270 50 V HA -0.251 3.869 4.120 0.000 0.000 0.245 50 V C 2.387 178.471 176.094 -0.016 0.000 1.043 50 V CA 1.991 64.216 62.300 -0.126 0.000 1.014 50 V CB -0.668 30.996 31.823 -0.265 0.000 0.645 50 V HN 0.580 nan 8.190 nan 0.000 0.447 51 I N -0.011 120.530 120.570 -0.048 0.000 2.335 51 I HA -0.233 3.937 4.170 0.000 0.000 0.251 51 I C 2.477 178.565 176.117 -0.049 0.000 1.129 51 I CA 1.449 62.733 61.300 -0.026 0.000 1.402 51 I CB -0.275 37.716 38.000 -0.016 0.000 1.069 51 I HN 0.325 nan 8.210 nan 0.000 0.424 52 E N 0.699 120.863 120.200 -0.060 0.000 2.371 52 E HA 0.006 4.356 4.350 0.000 0.000 0.194 52 E C 1.458 177.975 176.600 -0.138 0.000 1.012 52 E CA 0.803 57.157 56.400 -0.077 0.000 0.860 52 E CB 0.014 29.680 29.700 -0.056 0.000 0.811 52 E HN 0.438 nan 8.360 nan 0.000 0.502 53 G N 0.492 109.194 108.800 -0.164 0.000 2.141 53 G HA2 -0.233 3.727 3.960 0.000 0.000 0.242 53 G HA3 -0.233 3.727 3.960 0.000 0.000 0.242 53 G C 0.490 175.251 174.900 -0.231 0.000 0.982 53 G CA 0.466 45.309 45.100 -0.429 0.000 0.662 53 G HN 0.320 nan 8.290 nan 0.000 0.527 54 D N -0.596 119.779 120.400 -0.042 0.000 2.367 54 D HA 0.178 4.818 4.640 0.000 0.000 0.207 54 D C 0.927 177.280 176.300 0.088 0.000 1.034 54 D CA 0.781 54.789 54.000 0.015 0.000 0.861 54 D CB 0.596 41.391 40.800 -0.009 0.000 0.943 54 D HN 0.455 nan 8.370 nan 0.000 0.515 55 Q N 0.946 120.814 119.800 0.114 0.000 2.290 55 Q HA 0.307 4.647 4.340 0.000 0.000 0.269 55 Q C -2.763 173.245 176.000 0.014 0.000 1.016 55 Q CA -1.917 53.917 55.803 0.052 0.000 0.754 55 Q CB 3.179 31.865 28.738 -0.086 0.000 1.247 55 Q HN -0.098 nan 8.270 nan 0.000 0.451 56 P HA 0.226 nan 4.420 nan 0.000 0.284 56 P C -0.853 176.324 177.300 -0.205 0.000 1.258 56 P CA -0.449 62.384 63.100 -0.445 0.000 0.824 56 P CB 1.469 32.876 31.700 -0.488 0.000 1.038 57 V N 4.741 124.502 119.914 -0.255 0.000 2.383 57 V HA 0.227 4.347 4.120 0.000 0.000 0.275 57 V C -2.061 174.062 176.094 0.049 0.000 1.036 57 V CA -2.023 60.286 62.300 0.016 0.000 0.889 57 V CB 0.921 32.800 31.823 0.093 0.000 0.985 57 V HN 0.530 nan 8.190 nan 0.000 0.459 58 P HA 0.096 nan 4.420 nan 0.000 0.267 58 P C -0.628 176.891 177.300 0.365 0.000 1.205 58 P CA 0.386 63.597 63.100 0.186 0.000 0.765 58 P CB 0.077 31.830 31.700 0.089 0.000 0.828 59 F N 3.297 123.300 119.950 0.088 0.000 2.300 59 F HA 0.231 4.758 4.527 0.000 0.000 0.364 59 F C 1.441 177.311 175.800 0.117 0.000 1.090 59 F CA -0.547 57.494 58.000 0.068 0.000 1.200 59 F CB 0.786 39.852 39.000 0.110 0.000 1.493 59 F HN 0.240 nan 8.300 nan 0.000 0.518 60 K N 1.239 121.566 120.400 -0.122 0.000 2.305 60 K HA -0.093 4.227 4.320 0.000 0.000 0.199 60 K C 1.563 178.009 176.600 -0.258 0.000 1.047 60 K CA 0.641 56.590 56.287 -0.562 0.000 0.976 60 K CB 0.339 32.234 32.500 -1.008 0.000 0.765 60 K HN 0.569 nan 8.250 nan 0.000 0.474 61 Q N -0.215 119.439 119.800 -0.244 0.000 2.581 61 Q HA 0.018 4.358 4.340 0.000 0.000 0.222 61 Q C 0.211 175.994 176.000 -0.362 0.000 0.904 61 Q CA 0.075 55.671 55.803 -0.345 0.000 0.923 61 Q CB 0.722 29.128 28.738 -0.554 0.000 1.117 61 Q HN 0.287 nan 8.270 nan 0.000 0.618 62 H N 2.260 121.283 119.070 -0.077 0.000 2.745 62 H HA 0.139 4.695 4.556 0.000 0.000 0.235 62 H C -0.496 174.892 175.328 0.100 0.000 1.815 62 H CA 0.087 56.108 56.048 -0.044 0.000 1.321 62 H CB -0.141 29.520 29.762 -0.168 0.000 1.716 62 H HN 0.438 nan 8.280 nan 0.000 0.546 63 N N -0.585 118.250 118.700 0.225 0.000 2.238 63 N HA -0.065 4.675 4.740 0.000 0.000 0.235 63 N C -0.195 175.444 175.510 0.214 0.000 1.209 63 N CA -0.438 52.795 53.050 0.304 0.000 0.879 63 N CB 0.073 38.777 38.487 0.361 0.000 1.136 63 N HN 0.053 nan 8.380 nan 0.000 0.517 64 S N -0.545 115.255 115.700 0.167 0.000 2.515 64 S HA 0.456 4.926 4.470 0.000 0.000 0.285 64 S C 1.458 176.123 174.600 0.108 0.000 1.265 64 S CA 0.073 58.345 58.200 0.119 0.000 1.079 64 S CB 0.411 63.668 63.200 0.095 0.000 0.877 64 S HN 0.721 nan 8.310 nan 0.000 0.493 65 G N 1.625 110.472 108.800 0.078 0.000 2.205 65 G HA2 -0.275 3.685 3.960 0.000 0.000 0.261 65 G HA3 -0.275 3.685 3.960 0.000 0.000 0.261 65 G C 0.116 175.048 174.900 0.053 0.000 0.980 65 G CA -0.023 45.110 45.100 0.054 0.000 0.632 65 G HN 1.120 nan 8.290 nan 0.000 0.533 66 V N 1.645 121.614 119.914 0.091 0.000 2.572 66 V HA 0.526 4.646 4.120 0.000 0.000 0.291 66 V C 1.485 177.602 176.094 0.038 0.000 1.039 66 V CA 0.203 62.546 62.300 0.073 0.000 1.055 66 V CB 1.084 32.980 31.823 0.121 0.000 0.969 66 V HN 0.747 nan 8.190 nan 0.000 0.482 67 G N 2.900 111.697 108.800 -0.006 0.000 2.467 67 G HA2 0.281 4.241 3.960 0.000 0.000 0.257 67 G HA3 0.281 4.241 3.960 0.000 0.000 0.257 67 G C -0.206 174.721 174.900 0.046 0.000 1.227 67 G CA -0.395 44.684 45.100 -0.035 0.000 0.835 67 G HN 0.853 nan 8.290 nan 0.000 0.556 68 H N 0.720 119.739 119.070 -0.085 0.000 2.852 68 H HA 0.173 4.729 4.556 0.000 0.000 0.362 68 H C -0.052 175.226 175.328 -0.083 0.000 1.122 68 H CA -0.046 55.939 56.048 -0.106 0.000 1.419 68 H CB 0.850 30.544 29.762 -0.114 0.000 1.401 68 H HN 0.112 nan 8.280 nan 0.000 0.609 69 K N 1.387 121.805 120.400 0.029 0.000 2.426 69 K HA 0.089 4.409 4.320 0.000 0.000 0.254 69 K C 0.712 177.310 176.600 -0.005 0.000 0.936 69 K CA -0.362 55.923 56.287 -0.004 0.000 0.801 69 K CB 2.064 34.522 32.500 -0.071 0.000 1.139 69 K HN 0.731 nan 8.250 nan 0.000 0.424 70 S N 2.177 117.885 115.700 0.014 0.000 2.382 70 S HA -0.155 4.315 4.470 0.000 0.000 0.228 70 S C 1.275 175.881 174.600 0.009 0.000 1.027 70 S CA 1.011 59.216 58.200 0.009 0.000 0.991 70 S CB -0.084 63.126 63.200 0.016 0.000 0.823 70 S HN 0.559 nan 8.310 nan 0.000 0.469 71 K N 0.850 121.262 120.400 0.020 0.000 2.504 71 K HA 0.180 4.500 4.320 0.000 0.000 0.195 71 K C -0.154 176.462 176.600 0.026 0.000 1.036 71 K CA 0.101 56.405 56.287 0.028 0.000 0.984 71 K CB -0.153 32.374 32.500 0.045 0.000 0.788 71 K HN 0.246 nan 8.250 nan 0.000 0.488 72 V N 2.409 122.331 119.914 0.014 0.000 2.508 72 V HA -0.017 4.103 4.120 0.000 0.000 0.281 72 V C -0.251 175.867 176.094 0.040 0.000 1.041 72 V CA -0.256 62.065 62.300 0.036 0.000 1.016 72 V CB 1.029 32.878 31.823 0.043 0.000 0.984 72 V HN 0.124 nan 8.190 nan 0.000 0.478 73 D N 3.369 123.803 120.400 0.057 0.000 2.256 73 D HA 0.568 5.208 4.640 0.000 0.000 0.240 73 D C 0.840 177.187 176.300 0.078 0.000 1.062 73 D CA 0.748 54.776 54.000 0.047 0.000 0.832 73 D CB 1.362 42.180 40.800 0.031 0.000 1.135 73 D HN 0.775 nan 8.370 nan 0.000 0.484 74 G N 3.344 112.187 108.800 0.072 0.000 2.179 74 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 74 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 74 G C -0.107 174.936 174.900 0.238 0.000 0.977 74 G CA 0.312 45.476 45.100 0.107 0.000 0.641 74 G HN 0.497 nan 8.290 nan 0.000 0.533 75 W N -0.307 120.950 121.300 -0.073 0.000 3.018 75 W HA 0.434 5.094 4.660 0.000 0.000 0.352 75 W C -0.098 176.334 176.519 -0.146 0.000 1.230 75 W CA 0.292 57.580 57.345 -0.095 0.000 1.162 75 W CB 1.021 30.440 29.460 -0.069 0.000 1.483 75 W HN 0.089 nan 8.180 nan 0.000 0.584 76 D N 0.913 120.743 120.400 -0.950 0.000 2.856 76 D HA 0.223 4.863 4.640 0.000 0.000 0.283 76 D C 0.549 176.551 176.300 -0.497 0.000 1.051 76 D CA 0.253 53.756 54.000 -0.827 0.000 0.965 76 D CB -0.653 39.277 40.800 -1.450 0.000 1.201 76 D HN 0.284 nan 8.370 nan 0.000 0.474 77 A N -0.062 122.498 122.820 -0.433 0.000 2.354 77 A HA 0.666 4.986 4.320 0.000 0.000 0.269 77 A C 0.494 178.129 177.584 0.084 0.000 1.109 77 A CA 0.328 52.359 52.037 -0.010 0.000 0.800 77 A CB 0.464 19.548 19.000 0.140 0.000 1.045 77 A HN 0.482 nan 8.150 nan 0.000 0.489 78 G N 0.847 109.562 108.800 -0.141 0.000 2.623 78 G HA2 0.630 4.590 3.960 0.000 0.000 0.290 78 G HA3 0.630 4.590 3.960 0.000 0.000 0.290 78 G C -0.963 173.474 174.900 -0.772 0.000 1.437 78 G CA -0.695 44.167 45.100 -0.396 0.000 0.798 78 G HN 0.819 nan 8.290 nan 0.000 0.488 79 R N -1.645 118.171 120.500 -1.139 0.000 2.870 79 R HA 0.466 4.806 4.340 0.000 0.000 0.262 79 R C -1.485 174.237 176.300 -0.962 0.000 1.112 79 R CA -0.858 54.609 56.100 -1.055 0.000 0.976 79 R CB 1.585 31.226 30.300 -1.099 0.000 1.261 79 R HN 0.505 nan 8.270 nan 0.000 0.453 80 Y N 0.850 120.984 120.300 -0.276 0.000 2.562 80 Y HA 0.264 4.814 4.550 0.000 0.000 0.363 80 Y C -1.987 173.825 175.900 -0.146 0.000 0.991 80 Y CA -2.034 55.959 58.100 -0.180 0.000 1.121 80 Y CB 0.620 38.996 38.460 -0.140 0.000 1.159 80 Y HN 0.169 nan 8.280 nan 0.000 0.651 81 P HA -0.007 nan 4.420 nan 0.000 0.262 81 P C 0.277 177.588 177.300 0.018 0.000 1.455 81 P CA 0.304 63.349 63.100 -0.091 0.000 1.217 81 P CB 0.614 32.170 31.700 -0.241 0.000 1.625 82 E N 2.955 123.185 120.200 0.048 0.000 2.106 82 E HA -0.210 4.140 4.350 0.000 0.000 0.192 82 E C 1.798 178.445 176.600 0.079 0.000 0.984 82 E CA 0.710 57.141 56.400 0.052 0.000 0.806 82 E CB -0.236 29.488 29.700 0.040 0.000 0.750 82 E HN 0.266 nan 8.360 nan 0.000 0.458 83 K N 0.946 121.409 120.400 0.106 0.000 1.985 83 K HA -0.133 4.187 4.320 0.000 0.000 0.210 83 K C 2.311 179.003 176.600 0.153 0.000 1.047 83 K CA 1.470 57.828 56.287 0.120 0.000 0.932 83 K CB -0.374 32.202 32.500 0.128 0.000 0.716 83 K HN 0.199 nan 8.250 nan 0.000 0.439 84 A N 0.512 123.448 122.820 0.194 0.000 1.940 84 A HA -0.150 4.170 4.320 0.000 0.000 0.219 84 A C 2.177 179.933 177.584 0.288 0.000 1.176 84 A CA 2.101 54.294 52.037 0.260 0.000 0.631 84 A CB -0.653 18.501 19.000 0.256 0.000 0.814 84 A HN 0.387 nan 8.150 nan 0.000 0.446 85 S N -0.347 115.439 115.700 0.144 0.000 2.368 85 S HA -0.160 4.310 4.470 0.000 0.000 0.225 85 S C 1.959 176.662 174.600 0.171 0.000 1.030 85 S CA 1.696 59.960 58.200 0.107 0.000 0.999 85 S CB -0.227 62.987 63.200 0.024 0.000 0.844 85 S HN 0.657 nan 8.310 nan 0.000 0.459 86 K N 1.278 121.759 120.400 0.135 0.000 2.097 86 K HA 0.002 4.322 4.320 0.000 0.000 0.206 86 K C 2.363 179.045 176.600 0.136 0.000 1.049 86 K CA 1.141 57.496 56.287 0.114 0.000 0.933 86 K CB -0.301 32.248 32.500 0.082 0.000 0.717 86 K HN 0.329 nan 8.250 nan 0.000 0.442 87 A N 0.741 123.663 122.820 0.171 0.000 1.933 87 A HA -0.140 4.180 4.320 0.000 0.000 0.218 87 A C 1.863 179.509 177.584 0.102 0.000 1.175 87 A CA 1.254 53.366 52.037 0.124 0.000 0.628 87 A CB -0.609 18.469 19.000 0.130 0.000 0.814 87 A HN 0.184 nan 8.150 nan 0.000 0.444 88 F N -0.166 119.811 119.950 0.045 0.000 2.259 88 F HA -0.005 4.522 4.527 0.000 0.000 0.298 88 F C 2.030 177.856 175.800 0.042 0.000 1.088 88 F CA 0.895 58.922 58.000 0.045 0.000 1.358 88 F CB -0.327 38.706 39.000 0.055 0.000 1.040 88 F HN 0.095 nan 8.300 nan 0.000 0.505 89 L N -0.570 120.778 121.223 0.208 0.000 2.093 89 L HA -0.215 4.125 4.340 0.000 0.000 0.208 89 L C 1.955 178.870 176.870 0.076 0.000 1.085 89 L CA 1.123 56.040 54.840 0.128 0.000 0.755 89 L CB -0.570 41.550 42.059 0.101 0.000 0.904 89 L HN 0.014 nan 8.230 nan 0.000 0.435 90 D N -0.091 120.343 120.400 0.056 0.000 2.117 90 D HA -0.187 4.453 4.640 0.000 0.000 0.197 90 D C 1.989 178.290 176.300 0.002 0.000 0.987 90 D CA 0.972 54.986 54.000 0.023 0.000 0.829 90 D CB -0.127 40.680 40.800 0.011 0.000 0.961 90 D HN 0.085 nan 8.370 nan 0.000 0.460 91 L N 0.326 121.532 121.223 -0.029 0.000 2.017 91 L HA -0.104 4.236 4.340 0.000 0.000 0.208 91 L C 2.028 178.893 176.870 -0.008 0.000 1.073 91 L CA 1.495 56.297 54.840 -0.063 0.000 0.745 91 L CB -0.479 41.466 42.059 -0.190 0.000 0.894 91 L HN 0.049 nan 8.230 nan 0.000 0.432 92 L N -0.645 120.597 121.223 0.032 0.000 2.141 92 L HA -0.179 4.161 4.340 0.000 0.000 0.209 92 L C 2.562 179.457 176.870 0.042 0.000 1.094 92 L CA 1.469 56.340 54.840 0.051 0.000 0.763 92 L CB -0.564 41.546 42.059 0.086 0.000 0.908 92 L HN 0.457 nan 8.230 nan 0.000 0.437 93 E N 0.525 120.748 120.200 0.039 0.000 2.106 93 E HA -0.269 4.081 4.350 0.000 0.000 0.192 93 E C 1.882 178.499 176.600 0.027 0.000 0.984 93 E CA 1.527 57.947 56.400 0.034 0.000 0.806 93 E CB 0.074 29.792 29.700 0.031 0.000 0.750 93 E HN 0.437 nan 8.360 nan 0.000 0.458 94 N N 0.054 118.766 118.700 0.020 0.000 2.135 94 N HA -0.105 4.635 4.740 0.000 0.000 0.186 94 N C 1.689 177.215 175.510 0.027 0.000 1.027 94 N CA 1.708 54.768 53.050 0.018 0.000 0.849 94 N CB -0.210 38.282 38.487 0.009 0.000 1.002 94 N HN 0.219 nan 8.380 nan 0.000 0.425 95 A N 0.245 123.080 122.820 0.025 0.000 1.851 95 A HA -0.107 4.213 4.320 0.000 0.000 0.216 95 A C 2.383 179.984 177.584 0.029 0.000 1.195 95 A CA 1.859 53.910 52.037 0.025 0.000 0.622 95 A CB -1.169 17.842 19.000 0.017 0.000 0.831 95 A HN 0.187 nan 8.150 nan 0.000 0.444 96 V N 0.053 119.986 119.914 0.033 0.000 2.469 96 V HA -0.212 3.908 4.120 0.000 0.000 0.251 96 V C 2.734 178.865 176.094 0.062 0.000 1.064 96 V CA 1.979 64.305 62.300 0.043 0.000 1.066 96 V CB -1.428 30.421 31.823 0.043 0.000 0.667 96 V HN 0.661 nan 8.190 nan 0.000 0.461 97 G N -0.146 108.688 108.800 0.056 0.000 2.404 97 G HA2 -0.256 3.704 3.960 0.000 0.000 0.215 97 G HA3 -0.256 3.704 3.960 0.000 0.000 0.215 97 G C 1.369 176.326 174.900 0.095 0.000 1.174 97 G CA 1.002 46.140 45.100 0.063 0.000 0.780 97 G HN 0.610 nan 8.290 nan 0.000 0.537 98 N N 0.952 119.704 118.700 0.086 0.000 2.104 98 N HA -0.101 4.639 4.740 0.000 0.000 0.190 98 N C 2.568 178.187 175.510 0.181 0.000 1.024 98 N CA 0.825 53.949 53.050 0.122 0.000 0.853 98 N CB -0.159 38.378 38.487 0.083 0.000 1.008 98 N HN 0.361 nan 8.380 nan 0.000 0.424 99 A N 1.729 124.638 122.820 0.149 0.000 1.883 99 A HA -0.200 4.120 4.320 0.000 0.000 0.217 99 A C 1.750 179.515 177.584 0.302 0.000 1.186 99 A CA 1.663 53.837 52.037 0.228 0.000 0.624 99 A CB -0.429 18.626 19.000 0.092 0.000 0.822 99 A HN 0.162 nan 8.150 nan 0.000 0.444 100 D N -1.359 119.159 120.400 0.196 0.000 2.117 100 D HA -0.168 4.472 4.640 0.000 0.000 0.197 100 D C 1.705 178.096 176.300 0.152 0.000 0.987 100 D CA 1.806 55.901 54.000 0.157 0.000 0.829 100 D CB -0.550 40.321 40.800 0.118 0.000 0.961 100 D HN 0.705 nan 8.370 nan 0.000 0.460 101 H N 0.747 119.859 119.070 0.071 0.000 2.521 101 H HA 0.017 4.573 4.556 0.000 0.000 0.286 101 H C 1.511 176.860 175.328 0.035 0.000 1.034 101 H CA 1.253 57.328 56.048 0.044 0.000 1.278 101 H CB 0.132 29.919 29.762 0.042 0.000 1.386 101 H HN 0.136 nan 8.280 nan 0.000 0.567 102 Q N -1.384 118.445 119.800 0.047 0.000 2.392 102 Q HA 0.187 4.527 4.340 0.000 0.000 0.203 102 Q C 1.107 176.955 176.000 -0.252 0.000 0.917 102 Q CA 0.391 56.158 55.803 -0.060 0.000 0.939 102 Q CB 1.010 29.862 28.738 0.191 0.000 1.063 102 Q HN 0.663 nan 8.270 nan 0.000 0.516 103 G N -0.025 108.675 108.800 -0.167 0.000 2.201 103 G HA2 -0.227 3.733 3.960 0.000 0.000 0.212 103 G HA3 -0.227 3.733 3.960 0.000 0.000 0.212 103 G C -0.038 174.731 174.900 -0.218 0.000 0.994 103 G CA -0.445 44.513 45.100 -0.237 0.000 0.644 103 G HN 0.218 nan 8.290 nan 0.000 0.508 104 F N 0.944 120.891 119.950 -0.004 0.000 2.352 104 F HA 0.572 5.099 4.527 0.000 0.000 0.304 104 F C 0.844 176.650 175.800 0.009 0.000 1.215 104 F CA -0.302 57.700 58.000 0.002 0.000 1.121 104 F CB 0.445 39.448 39.000 0.005 0.000 1.329 104 F HN -0.068 nan 8.300 nan 0.000 0.528 105 D N 0.412 120.961 120.400 0.248 0.000 2.499 105 D HA 0.177 4.817 4.640 0.000 0.000 0.225 105 D C 1.189 177.558 176.300 0.115 0.000 1.124 105 D CA 0.006 54.087 54.000 0.134 0.000 0.938 105 D CB 0.659 41.516 40.800 0.095 0.000 1.014 105 D HN 0.612 nan 8.370 nan 0.000 0.517 106 G N 3.127 111.995 108.800 0.114 0.000 2.681 106 G HA2 -0.361 3.599 3.960 0.000 0.000 0.220 106 G HA3 -0.361 3.599 3.960 0.000 0.000 0.220 106 G C 1.233 176.157 174.900 0.041 0.000 1.210 106 G CA 0.939 46.081 45.100 0.070 0.000 0.783 106 G HN 0.560 nan 8.290 nan 0.000 0.609 107 E N 0.638 120.866 120.200 0.046 0.000 2.097 107 E HA -0.119 4.231 4.350 0.000 0.000 0.196 107 E C 2.817 179.435 176.600 0.031 0.000 1.000 107 E CA 0.934 57.357 56.400 0.038 0.000 0.804 107 E CB -0.272 29.452 29.700 0.040 0.000 0.740 107 E HN 0.464 nan 8.360 nan 0.000 0.454 108 A N 0.761 123.602 122.820 0.034 0.000 2.168 108 A HA -0.014 4.306 4.320 0.000 0.000 0.215 108 A C 1.241 178.834 177.584 0.014 0.000 1.152 108 A CA 0.236 52.290 52.037 0.027 0.000 0.716 108 A CB -0.303 18.718 19.000 0.035 0.000 0.794 108 A HN 0.130 nan 8.150 nan 0.000 0.465 109 M N 0.780 120.381 119.600 0.002 0.000 2.248 109 M HA 0.095 4.575 4.480 0.000 0.000 0.337 109 M C -0.119 176.167 176.300 -0.024 0.000 1.121 109 M CA 0.323 55.604 55.300 -0.031 0.000 1.155 109 M CB 0.730 33.279 32.600 -0.085 0.000 1.514 109 M HN 0.148 nan 8.290 nan 0.000 0.452 110 T N 3.965 118.501 114.554 -0.029 0.000 2.889 110 T HA 0.366 4.716 4.350 0.000 0.000 0.291 110 T C 0.249 174.940 174.700 -0.015 0.000 0.995 110 T CA -0.436 61.654 62.100 -0.017 0.000 1.092 110 T CB 0.281 69.141 68.868 -0.014 0.000 0.954 110 T HN 0.438 nan 8.240 nan 0.000 0.506 111 I N 3.869 124.440 120.570 0.001 0.000 2.357 111 I HA 0.094 4.264 4.170 0.000 0.000 0.300 111 I C 1.721 177.856 176.117 0.030 0.000 1.159 111 I CA -0.026 61.284 61.300 0.016 0.000 1.339 111 I CB 0.303 38.319 38.000 0.027 0.000 1.458 111 I HN 0.699 nan 8.210 nan 0.000 0.577 112 K N 5.584 126.006 120.400 0.036 0.000 2.057 112 K HA -0.076 4.244 4.320 0.000 0.000 0.206 112 K C 0.569 177.255 176.600 0.144 0.000 1.050 112 K CA 1.194 57.517 56.287 0.060 0.000 0.935 112 K CB 0.288 32.813 32.500 0.040 0.000 0.715 112 K HN 0.618 nan 8.250 nan 0.000 0.439 113 H N -1.055 118.032 119.070 0.028 0.000 2.954 113 H HA 0.368 4.924 4.556 0.000 0.000 0.361 113 H C -2.186 173.189 175.328 0.079 0.000 1.122 113 H CA -0.880 55.200 56.048 0.052 0.000 1.217 113 H CB 2.191 31.994 29.762 0.067 0.000 1.776 113 H HN -0.048 nan 8.280 nan 0.000 0.533 114 V N 4.032 123.811 119.914 -0.226 0.000 2.737 114 V HA 0.749 4.869 4.120 0.000 0.000 0.298 114 V C -1.814 174.189 176.094 -0.152 0.000 1.163 114 V CA 0.283 62.458 62.300 -0.207 0.000 0.925 114 V CB 1.159 32.998 31.823 0.026 0.000 1.037 114 V HN 1.004 nan 8.190 nan 0.000 0.433 115 A N 5.152 127.873 122.820 -0.165 0.000 2.574 115 A HA 1.016 5.336 4.320 0.000 0.000 0.297 115 A C -0.575 176.974 177.584 -0.058 0.000 1.062 115 A CA -0.083 51.912 52.037 -0.071 0.000 0.686 115 A CB 1.880 20.871 19.000 -0.015 0.000 1.285 115 A HN 2.211 nan 8.150 nan 0.000 0.403 116 A N 1.143 123.921 122.820 -0.069 0.000 2.325 116 A HA 0.841 5.162 4.320 0.000 0.000 0.333 116 A C -0.750 176.828 177.584 -0.011 0.000 1.155 116 A CA -0.358 51.737 52.037 0.096 0.000 0.814 116 A CB 0.489 19.652 19.000 0.272 0.000 1.206 116 A HN 1.003 nan 8.150 nan 0.000 0.482 117 H N 0.089 119.302 119.070 0.238 0.000 2.771 117 H HA 0.439 4.995 4.556 0.000 0.000 0.361 117 H C -0.612 174.505 175.328 -0.351 0.000 1.108 117 H CA -0.640 55.425 56.048 0.028 0.000 1.201 117 H CB 1.617 31.363 29.762 -0.027 0.000 1.681 117 H HN 0.662 nan 8.280 nan 0.000 0.534 118 K N 2.392 122.327 120.400 -0.775 0.000 2.310 118 K HA 0.209 4.529 4.320 0.000 0.000 0.290 118 K C -0.058 176.336 176.600 -0.343 0.000 1.077 118 K CA -0.155 55.641 56.287 -0.818 0.000 0.922 118 K CB 0.480 32.295 32.500 -1.143 0.000 1.057 118 K HN 0.450 nan 8.250 nan 0.000 0.479 119 V N 3.154 122.935 119.914 -0.223 0.000 3.608 119 V HA 0.219 4.339 4.120 0.000 0.000 0.269 119 V C 0.822 176.843 176.094 -0.122 0.000 1.245 119 V CA 0.892 63.108 62.300 -0.140 0.000 1.138 119 V CB -0.022 31.738 31.823 -0.105 0.000 0.841 119 V HN 1.060 nan 8.190 nan 0.000 0.451 120 G N -0.286 108.429 108.800 -0.141 0.000 2.343 120 G HA2 0.263 4.223 3.960 0.000 0.000 0.289 120 G HA3 0.263 4.223 3.960 0.000 0.000 0.289 120 G C -1.667 173.174 174.900 -0.098 0.000 1.295 120 G CA -0.741 44.297 45.100 -0.104 0.000 0.869 120 G HN 0.108 nan 8.290 nan 0.000 0.522 121 E N -0.166 119.992 120.200 -0.069 0.000 2.272 121 E HA 0.369 4.719 4.350 0.000 0.000 0.269 121 E C -0.811 175.768 176.600 -0.035 0.000 0.877 121 E CA -0.687 55.679 56.400 -0.057 0.000 0.755 121 E CB 2.737 32.405 29.700 -0.054 0.000 1.192 121 E HN 0.531 nan 8.360 nan 0.000 0.422 122 Q N 2.968 122.752 119.800 -0.026 0.000 2.314 122 Q HA 0.108 4.448 4.340 0.000 0.000 0.257 122 Q C -0.710 175.293 176.000 0.004 0.000 0.975 122 Q CA -0.184 55.614 55.803 -0.008 0.000 0.933 122 Q CB 0.748 29.485 28.738 -0.001 0.000 1.195 122 Q HN 0.434 nan 8.270 nan 0.000 0.426 123 Q N 1.859 121.666 119.800 0.012 0.000 2.293 123 Q HA 0.531 4.871 4.340 0.000 0.000 0.251 123 Q C -0.290 175.744 176.000 0.056 0.000 0.930 123 Q CA -0.129 55.691 55.803 0.028 0.000 0.893 123 Q CB 1.528 30.278 28.738 0.021 0.000 1.215 123 Q HN 0.781 nan 8.270 nan 0.000 0.425 124 G N 1.085 109.941 108.800 0.093 0.000 2.672 124 G HA2 0.656 4.616 3.960 0.000 0.000 0.292 124 G HA3 0.656 4.616 3.960 0.000 0.000 0.292 124 G C -1.548 173.449 174.900 0.160 0.000 1.375 124 G CA -0.592 44.593 45.100 0.141 0.000 0.890 124 G HN 0.349 nan 8.290 nan 0.000 0.476 125 R N -0.406 120.170 120.500 0.127 0.000 2.628 125 R HA 0.642 4.982 4.340 0.000 0.000 0.288 125 R C -1.004 175.308 176.300 0.020 0.000 0.980 125 R CA -0.902 55.253 56.100 0.092 0.000 0.891 125 R CB 1.816 32.141 30.300 0.041 0.000 1.188 125 R HN 0.498 nan 8.270 nan 0.000 0.450 126 K N 4.302 124.705 120.400 0.005 0.000 2.450 126 K HA 0.546 4.866 4.320 0.000 0.000 0.257 126 K C -2.674 173.853 176.600 -0.123 0.000 0.953 126 K CA -2.183 53.986 56.287 -0.196 0.000 0.844 126 K CB 1.568 33.820 32.500 -0.413 0.000 1.103 126 K HN 0.272 nan 8.250 nan 0.000 0.429 127 P HA 0.137 nan 4.420 nan 0.000 0.268 127 P C -0.765 176.486 177.300 -0.082 0.000 1.204 127 P CA -0.156 62.893 63.100 -0.085 0.000 0.768 127 P CB 0.659 32.307 31.700 -0.086 0.000 0.842 128 R N 1.626 122.101 120.500 -0.042 0.000 2.950 128 R HA 0.755 5.095 4.340 0.000 0.000 0.253 128 R C -0.190 176.098 176.300 -0.019 0.000 1.168 128 R CA -1.169 54.915 56.100 -0.027 0.000 1.014 128 R CB 1.060 31.360 30.300 0.001 0.000 1.228 128 R HN 0.447 nan 8.270 nan 0.000 0.487 129 A N 0.976 123.789 122.820 -0.011 0.000 2.386 129 A HA 0.328 4.648 4.320 0.000 0.000 0.246 129 A C 0.503 178.085 177.584 -0.003 0.000 1.089 129 A CA -0.043 51.990 52.037 -0.008 0.000 0.790 129 A CB -0.007 18.991 19.000 -0.003 0.000 1.042 129 A HN 0.801 nan 8.150 nan 0.000 0.497 130 M N -0.886 118.712 119.600 -0.003 0.000 2.818 130 M HA -0.191 4.289 4.480 0.000 0.000 0.204 130 M C 0.960 177.259 176.300 -0.002 0.000 0.552 130 M CA 1.354 56.653 55.300 -0.001 0.000 0.687 130 M CB -2.809 29.793 32.600 0.002 0.000 2.512 130 M HN 2.465 nan 8.290 nan 0.000 0.563 131 G N 0.587 109.384 108.800 -0.005 0.000 2.160 131 G HA2 -0.310 3.650 3.960 0.000 0.000 0.251 131 G HA3 -0.310 3.650 3.960 0.000 0.000 0.251 131 G C 0.121 175.019 174.900 -0.004 0.000 1.008 131 G CA 0.887 45.984 45.100 -0.006 0.000 0.724 131 G HN 0.884 nan 8.290 nan 0.000 0.514 132 R N -0.201 120.298 120.500 -0.002 0.000 2.803 132 R HA 0.834 5.174 4.340 0.000 0.000 0.276 132 R C -0.336 175.965 176.300 0.002 0.000 0.978 132 R CA -0.007 56.095 56.100 0.003 0.000 0.939 132 R CB 1.674 31.979 30.300 0.008 0.000 1.179 132 R HN 0.809 nan 8.270 nan 0.000 0.472 133 A N 1.369 124.193 122.820 0.008 0.000 2.413 133 A HA 0.650 4.970 4.320 0.000 0.000 0.307 133 A C -1.025 176.579 177.584 0.035 0.000 1.087 133 A CA -0.597 51.446 52.037 0.011 0.000 0.750 133 A CB 1.745 20.747 19.000 0.004 0.000 1.296 133 A HN 0.889 nan 8.150 nan 0.000 0.423 134 S N 0.126 115.862 115.700 0.060 0.000 2.667 134 S HA 0.829 5.299 4.470 0.000 0.000 0.292 134 S C 0.051 174.737 174.600 0.144 0.000 1.126 134 S CA -0.179 58.077 58.200 0.094 0.000 0.881 134 S CB 1.275 64.540 63.200 0.109 0.000 1.132 134 S HN 2.135 nan 8.310 nan 0.000 0.492 135 A N 1.095 123.993 122.820 0.131 0.000 2.531 135 A HA 0.398 4.718 4.320 0.000 0.000 0.236 135 A C -0.349 177.390 177.584 0.259 0.000 1.062 135 A CA -0.200 51.923 52.037 0.144 0.000 0.760 135 A CB -0.188 18.855 19.000 0.072 0.000 0.995 135 A HN 0.967 nan 8.150 nan 0.000 0.501 136 W N 4.216 125.515 121.300 -0.002 0.000 1.851 136 W HA 0.196 4.856 4.660 0.000 0.000 0.303 136 W C -1.234 175.283 176.519 -0.004 0.000 0.969 136 W CA -0.800 56.545 57.345 -0.001 0.000 1.537 136 W CB 0.672 30.132 29.460 0.001 0.000 1.682 136 W HN 0.830 nan 8.180 nan 0.000 0.367 137 N N 1.144 119.807 118.700 -0.062 0.000 2.476 137 N HA 0.446 5.186 4.740 0.000 0.000 0.276 137 N C -0.623 174.823 175.510 -0.107 0.000 1.204 137 N CA -0.261 52.759 53.050 -0.051 0.000 0.974 137 N CB 1.593 40.056 38.487 -0.039 0.000 1.204 137 N HN -0.092 nan 8.380 nan 0.000 0.543 138 S N 0.843 116.508 115.700 -0.059 0.000 2.519 138 S HA 0.504 4.974 4.470 0.000 0.000 0.309 138 S C -2.622 171.943 174.600 -0.058 0.000 1.100 138 S CA -1.075 57.089 58.200 -0.060 0.000 1.059 138 S CB 2.016 65.202 63.200 -0.023 0.000 1.008 138 S HN 0.331 nan 8.310 nan 0.000 0.478 139 P HA 0.224 nan 4.420 nan 0.000 0.271 139 P C -0.944 176.321 177.300 -0.058 0.000 1.218 139 P CA -0.360 62.697 63.100 -0.070 0.000 0.780 139 P CB 0.389 32.059 31.700 -0.050 0.000 0.901 140 Q N 0.794 120.543 119.800 -0.085 0.000 2.333 140 Q HA 0.501 4.841 4.340 0.000 0.000 0.268 140 Q C -1.156 174.788 176.000 -0.093 0.000 1.007 140 Q CA -0.822 54.940 55.803 -0.069 0.000 0.810 140 Q CB 1.833 30.531 28.738 -0.067 0.000 1.264 140 Q HN 0.175 nan 8.270 nan 0.000 0.452 141 V N 2.275 122.163 119.914 -0.042 0.000 2.555 141 V HA 0.380 4.500 4.120 0.000 0.000 0.302 141 V C -0.672 175.414 176.094 -0.013 0.000 1.038 141 V CA -0.778 61.512 62.300 -0.017 0.000 0.887 141 V CB 2.071 33.955 31.823 0.103 0.000 0.991 141 V HN 0.685 nan 8.190 nan 0.000 0.434 142 D N 1.846 122.244 120.400 -0.004 0.000 2.252 142 D HA 0.724 5.364 4.640 0.000 0.000 0.245 142 D C -1.015 175.309 176.300 0.040 0.000 1.009 142 D CA -0.028 53.960 54.000 -0.019 0.000 0.870 142 D CB 2.247 43.017 40.800 -0.049 0.000 1.251 142 D HN 0.434 nan 8.370 nan 0.000 0.460 143 V N 1.194 121.084 119.914 -0.041 0.000 2.851 143 V HA 0.438 4.558 4.120 0.000 0.000 0.307 143 V C -1.618 174.408 176.094 -0.112 0.000 1.129 143 V CA -0.676 61.594 62.300 -0.049 0.000 0.932 143 V CB 1.902 33.596 31.823 -0.215 0.000 1.024 143 V HN 0.631 nan 8.190 nan 0.000 0.426 144 E N 6.006 126.158 120.200 -0.081 0.000 2.202 144 E HA 0.745 5.095 4.350 0.000 0.000 0.272 144 E C -1.336 175.207 176.600 -0.095 0.000 0.951 144 E CA -0.980 55.349 56.400 -0.117 0.000 0.813 144 E CB 2.716 32.331 29.700 -0.141 0.000 1.151 144 E HN 0.517 nan 8.360 nan 0.000 0.398 145 L N 2.858 124.102 121.223 0.035 0.000 2.470 145 L HA 0.506 4.846 4.340 0.000 0.000 0.268 145 L C -1.836 175.092 176.870 0.096 0.000 0.964 145 L CA -0.609 54.243 54.840 0.020 0.000 0.839 145 L CB 1.722 43.784 42.059 0.005 0.000 1.276 145 L HN 0.734 nan 8.230 nan 0.000 0.403 146 I N 6.061 126.670 120.570 0.066 0.000 2.410 146 I HA 0.388 4.558 4.170 0.000 0.000 0.286 146 I C -0.761 175.355 176.117 -0.001 0.000 1.009 146 I CA -0.537 60.786 61.300 0.039 0.000 1.111 146 I CB 1.657 39.714 38.000 0.095 0.000 1.262 146 I HN 0.452 nan 8.210 nan 0.000 0.443 147 L N 6.240 127.427 121.223 -0.060 0.000 2.307 147 L HA 0.514 4.854 4.340 0.000 0.000 0.282 147 L C -0.023 176.753 176.870 -0.157 0.000 1.051 147 L CA -0.248 54.536 54.840 -0.093 0.000 0.804 147 L CB 1.513 43.502 42.059 -0.116 0.000 1.197 147 L HN 0.614 nan 8.230 nan 0.000 0.431 148 E N 2.381 122.504 120.200 -0.129 0.000 2.293 148 E HA 0.259 4.609 4.350 0.000 0.000 0.270 148 E C -1.038 175.488 176.600 -0.123 0.000 0.879 148 E CA -0.727 55.587 56.400 -0.142 0.000 0.756 148 E CB 1.724 31.381 29.700 -0.071 0.000 1.208 148 E HN 0.521 nan 8.360 nan 0.000 0.428 149 E N 3.238 123.360 120.200 -0.130 0.000 2.437 149 E HA 0.039 4.389 4.350 0.000 0.000 0.263 149 E C -2.005 174.588 176.600 -0.010 0.000 1.030 149 E CA -0.977 55.399 56.400 -0.041 0.000 0.934 149 E CB 0.222 29.951 29.700 0.048 0.000 0.943 149 E HN 0.358 nan 8.360 nan 0.000 0.444 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.105 63.100 0.008 0.000 0.800 150 P CB 0.000 31.709 31.700 0.015 0.000 0.726