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 1nbu_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADRIELRGLT VHGRHGVYDH ERVAGQRFVI DVTVWIDLAE AANSDDLADT DATA SEQUENCE YDYVRLASRA AEIVAGPPRK LIETVGAEIA DHVMDDQRVH AVEVAVHKPQ DATA SEQUENCE APIPQTFDDV AVVIRRSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.679 177.584 0.158 0.000 1.274 2 A CA 0.000 52.154 52.037 0.196 0.000 0.836 2 A CB 0.000 19.113 19.000 0.189 0.000 0.831 3 D N 2.269 122.718 120.400 0.083 0.000 2.488 3 D HA 0.412 5.054 4.640 0.003 0.000 0.238 3 D C 0.724 176.984 176.300 -0.067 0.000 1.138 3 D CA 0.998 55.000 54.000 0.004 0.000 0.873 3 D CB 0.424 41.214 40.800 -0.016 0.000 1.183 3 D HN 0.699 nan 8.370 nan 0.000 0.458 4 R N 0.890 121.299 120.500 -0.150 0.000 2.716 4 R HA 0.612 4.954 4.340 0.003 0.000 0.271 4 R C -1.153 175.012 176.300 -0.226 0.000 1.028 4 R CA -0.895 55.021 56.100 -0.307 0.000 0.883 4 R CB 0.843 30.751 30.300 -0.653 0.000 1.250 4 R HN 0.228 nan 8.270 nan 0.000 0.465 5 I N 0.942 121.360 120.570 -0.254 0.000 2.404 5 I HA 0.347 4.519 4.170 0.003 0.000 0.293 5 I C -0.403 175.579 176.117 -0.224 0.000 0.992 5 I CA -0.639 60.558 61.300 -0.171 0.000 1.149 5 I CB 2.012 39.945 38.000 -0.112 0.000 1.315 5 I HN 0.503 nan 8.210 nan 0.000 0.446 6 E N 5.760 125.862 120.200 -0.164 0.000 2.216 6 E HA 0.404 4.756 4.350 0.003 0.000 0.260 6 E C -1.441 175.088 176.600 -0.119 0.000 0.880 6 E CA -0.857 55.442 56.400 -0.167 0.000 0.765 6 E CB 2.880 32.482 29.700 -0.162 0.000 1.174 6 E HN 0.273 nan 8.360 nan 0.000 0.417 7 L N 3.541 124.703 121.223 -0.101 0.000 2.295 7 L HA 0.485 4.827 4.340 0.003 0.000 0.285 7 L C -1.091 175.749 176.870 -0.050 0.000 1.035 7 L CA -0.296 54.500 54.840 -0.073 0.000 0.806 7 L CB 0.697 42.730 42.059 -0.043 0.000 1.214 7 L HN 0.383 nan 8.230 nan 0.000 0.426 8 R N 3.804 124.275 120.500 -0.048 0.000 2.575 8 R HA 0.576 4.918 4.340 0.003 0.000 0.293 8 R C 0.308 176.591 176.300 -0.030 0.000 0.983 8 R CA -0.235 55.848 56.100 -0.029 0.000 0.887 8 R CB 1.599 31.875 30.300 -0.040 0.000 1.184 8 R HN 0.879 nan 8.270 nan 0.000 0.445 9 G N 1.548 110.336 108.800 -0.019 0.000 2.160 9 G HA2 -0.285 3.677 3.960 0.003 0.000 0.251 9 G HA3 -0.285 3.677 3.960 0.003 0.000 0.251 9 G C -0.047 174.850 174.900 -0.004 0.000 1.008 9 G CA 0.291 45.369 45.100 -0.036 0.000 0.724 9 G HN 0.467 nan 8.290 nan 0.000 0.514 10 L N 1.903 123.139 121.223 0.021 0.000 2.615 10 L HA 0.515 4.857 4.340 0.003 0.000 0.271 10 L C 0.408 177.316 176.870 0.062 0.000 1.183 10 L CA 0.882 55.745 54.840 0.037 0.000 0.933 10 L CB 0.442 42.528 42.059 0.045 0.000 1.199 10 L HN 0.141 nan 8.230 nan 0.000 0.487 11 T N 5.276 119.864 114.554 0.057 0.000 2.772 11 T HA 0.621 4.973 4.350 0.003 0.000 0.288 11 T C -0.679 174.080 174.700 0.098 0.000 0.994 11 T CA -0.422 61.722 62.100 0.073 0.000 0.951 11 T CB 1.023 69.915 68.868 0.040 0.000 0.933 11 T HN 0.360 nan 8.240 nan 0.000 0.447 12 V N 3.722 123.724 119.914 0.146 0.000 2.623 12 V HA 0.311 4.434 4.120 0.003 0.000 0.304 12 V C -0.131 176.106 176.094 0.237 0.000 1.054 12 V CA -1.098 61.303 62.300 0.168 0.000 0.882 12 V CB 1.766 33.677 31.823 0.147 0.000 1.002 12 V HN 0.872 nan 8.190 nan 0.000 0.424 13 H N 2.798 121.944 119.070 0.126 0.000 2.764 13 H HA 0.605 5.163 4.556 0.003 0.000 0.341 13 H C 0.054 175.488 175.328 0.176 0.000 1.072 13 H CA 0.961 57.091 56.048 0.137 0.000 1.444 13 H CB 1.549 31.350 29.762 0.065 0.000 1.458 13 H HN 0.884 nan 8.280 nan 0.000 0.572 14 G N 3.295 111.901 108.800 -0.322 0.000 2.687 14 G HA2 0.335 4.297 3.960 0.003 0.000 0.291 14 G HA3 0.335 4.297 3.960 0.003 0.000 0.291 14 G C -0.533 174.193 174.900 -0.291 0.000 1.420 14 G CA -0.769 44.183 45.100 -0.246 0.000 0.796 14 G HN 0.594 nan 8.290 nan 0.000 0.485 15 R N -0.628 119.559 120.500 -0.520 0.000 2.662 15 R HA 0.260 4.602 4.340 0.003 0.000 0.396 15 R C -0.384 175.724 176.300 -0.321 0.000 1.096 15 R CA -0.287 55.621 56.100 -0.321 0.000 1.081 15 R CB 0.141 30.314 30.300 -0.211 0.000 1.382 15 R HN 0.645 nan 8.270 nan 0.000 0.580 16 H N -0.738 118.354 119.070 0.036 0.000 2.562 16 H HA 0.648 5.205 4.556 0.003 0.000 0.352 16 H C 0.642 176.052 175.328 0.136 0.000 1.125 16 H CA 0.094 56.137 56.048 -0.009 0.000 1.379 16 H CB 1.581 31.181 29.762 -0.269 0.000 1.464 16 H HN 0.275 nan 8.280 nan 0.000 0.563 17 G N -0.131 108.766 108.800 0.162 0.000 2.368 17 G HA2 0.131 4.093 3.960 0.003 0.000 0.303 17 G HA3 0.131 4.093 3.960 0.003 0.000 0.303 17 G C 0.455 175.363 174.900 0.013 0.000 1.590 17 G CA -0.289 44.868 45.100 0.095 0.000 0.938 17 G HN 0.707 nan 8.290 nan 0.000 0.675 18 V N -1.321 118.588 119.914 -0.008 0.000 2.453 18 V HA 0.231 4.353 4.120 0.003 0.000 0.247 18 V C 1.160 177.118 176.094 -0.228 0.000 1.048 18 V CA 1.055 63.278 62.300 -0.128 0.000 1.049 18 V CB -0.883 30.848 31.823 -0.153 0.000 0.672 18 V HN 0.584 nan 8.190 nan 0.000 0.457 19 Y N 0.879 121.139 120.300 -0.067 0.000 2.403 19 Y HA 0.397 4.949 4.550 0.004 0.000 0.323 19 Y C 1.584 177.412 175.900 -0.120 0.000 1.226 19 Y CA -0.197 57.870 58.100 -0.055 0.000 1.235 19 Y CB 1.090 39.572 38.460 0.036 0.000 1.248 19 Y HN -0.033 nan 8.280 nan 0.000 0.489 20 D N -0.183 120.318 120.400 0.168 0.000 2.123 20 D HA -0.219 4.423 4.640 0.003 0.000 0.196 20 D C 2.036 178.373 176.300 0.062 0.000 0.992 20 D CA 1.715 55.769 54.000 0.089 0.000 0.833 20 D CB -0.290 40.581 40.800 0.119 0.000 0.954 20 D HN 0.762 nan 8.370 nan 0.000 0.455 21 H N 0.763 119.906 119.070 0.122 0.000 2.457 21 H HA -0.011 4.547 4.556 0.003 0.000 0.297 21 H C 1.364 176.740 175.328 0.079 0.000 1.092 21 H CA 1.100 57.197 56.048 0.081 0.000 1.309 21 H CB -0.266 29.532 29.762 0.060 0.000 1.382 21 H HN 0.238 nan 8.280 nan 0.000 0.535 22 E N 1.017 120.934 120.200 -0.472 0.000 2.204 22 E HA -0.092 4.261 4.350 0.003 0.000 0.194 22 E C 1.333 177.894 176.600 -0.064 0.000 0.989 22 E CA 0.632 56.882 56.400 -0.250 0.000 0.824 22 E CB 0.111 29.670 29.700 -0.234 0.000 0.756 22 E HN 0.655 nan 8.360 nan 0.000 0.477 23 R N -0.006 120.471 120.500 -0.040 0.000 2.480 23 R HA 0.140 4.482 4.340 0.003 0.000 0.277 23 R C 1.394 177.706 176.300 0.020 0.000 1.008 23 R CA -0.136 55.958 56.100 -0.011 0.000 1.090 23 R CB 0.265 30.555 30.300 -0.016 0.000 1.234 23 R HN -0.074 nan 8.270 nan 0.000 0.549 24 V N 0.454 120.394 119.914 0.043 0.000 2.256 24 V HA -0.064 4.058 4.120 0.003 0.000 0.240 24 V C 1.927 178.063 176.094 0.071 0.000 1.036 24 V CA 2.295 64.631 62.300 0.060 0.000 1.008 24 V CB -0.106 31.764 31.823 0.077 0.000 0.648 24 V HN 0.509 nan 8.190 nan 0.000 0.453 25 A N -1.639 121.235 122.820 0.089 0.000 2.343 25 A HA 0.575 4.897 4.320 0.003 0.000 0.223 25 A C 1.224 178.932 177.584 0.207 0.000 1.214 25 A CA 0.877 52.992 52.037 0.130 0.000 0.900 25 A CB -0.180 18.886 19.000 0.110 0.000 0.942 25 A HN 1.144 nan 8.150 nan 0.000 0.507 26 G N -0.170 108.683 108.800 0.089 0.000 2.750 26 G HA2 0.020 3.982 3.960 0.003 0.000 0.228 26 G HA3 0.020 3.982 3.960 0.003 0.000 0.228 26 G C -0.391 174.486 174.900 -0.040 0.000 1.367 26 G CA 0.126 45.195 45.100 -0.051 0.000 0.871 26 G HN 1.533 nan 8.290 nan 0.000 0.560 27 Q N -2.066 117.568 119.800 -0.277 0.000 2.782 27 Q HA 0.622 4.964 4.340 0.003 0.000 0.308 27 Q C -0.218 175.577 176.000 -0.341 0.000 0.883 27 Q CA -0.896 54.777 55.803 -0.217 0.000 0.755 27 Q CB 1.119 29.691 28.738 -0.276 0.000 1.454 27 Q HN 0.998 nan 8.270 nan 0.000 0.452 28 R N 0.815 121.171 120.500 -0.240 0.000 2.370 28 R HA 0.391 4.733 4.340 0.003 0.000 0.309 28 R C -1.477 174.590 176.300 -0.387 0.000 1.059 28 R CA 0.094 56.096 56.100 -0.163 0.000 0.981 28 R CB 0.246 30.504 30.300 -0.069 0.000 0.972 28 R HN 0.435 nan 8.270 nan 0.000 0.437 29 F N 3.235 123.213 119.950 0.045 0.000 2.507 29 F HA 0.472 5.002 4.527 0.005 0.000 0.327 29 F C -0.222 175.627 175.800 0.081 0.000 1.068 29 F CA -0.864 57.183 58.000 0.079 0.000 0.965 29 F CB 2.080 41.140 39.000 0.101 0.000 1.192 29 F HN 0.097 nan 8.300 nan 0.000 0.476 30 V N 4.437 124.523 119.914 0.288 0.000 2.531 30 V HA 0.462 4.584 4.120 0.003 0.000 0.301 30 V C -0.773 175.495 176.094 0.290 0.000 1.034 30 V CA -0.650 61.764 62.300 0.191 0.000 0.865 30 V CB 1.754 33.599 31.823 0.038 0.000 0.995 30 V HN 0.394 nan 8.190 nan 0.000 0.424 31 I N 3.743 124.436 120.570 0.204 0.000 2.433 31 I HA 0.586 4.758 4.170 0.003 0.000 0.292 31 I C -0.442 175.765 176.117 0.149 0.000 1.001 31 I CA -0.970 60.441 61.300 0.185 0.000 1.119 31 I CB 1.871 39.937 38.000 0.109 0.000 1.289 31 I HN 0.528 nan 8.210 nan 0.000 0.438 32 D N 5.309 125.805 120.400 0.159 0.000 2.248 32 D HA 0.648 5.290 4.640 0.003 0.000 0.246 32 D C -0.634 175.687 176.300 0.035 0.000 1.027 32 D CA -0.228 53.829 54.000 0.095 0.000 0.853 32 D CB 2.922 43.806 40.800 0.141 0.000 1.243 32 D HN 0.085 nan 8.370 nan 0.000 0.462 33 V N 1.215 121.120 119.914 -0.014 0.000 2.686 33 V HA 0.456 4.578 4.120 0.003 0.000 0.306 33 V C -0.178 175.840 176.094 -0.126 0.000 1.065 33 V CA -0.641 61.629 62.300 -0.050 0.000 0.894 33 V CB 2.217 34.008 31.823 -0.053 0.000 1.004 33 V HN 0.508 nan 8.190 nan 0.000 0.424 34 T N 3.869 118.318 114.554 -0.175 0.000 2.792 34 T HA 0.627 4.979 4.350 0.003 0.000 0.280 34 T C -0.503 173.939 174.700 -0.429 0.000 0.990 34 T CA -0.429 61.435 62.100 -0.394 0.000 0.960 34 T CB 1.617 70.132 68.868 -0.589 0.000 0.939 34 T HN 0.392 nan 8.240 nan 0.000 0.439 35 V N 3.751 123.385 119.914 -0.466 0.000 2.378 35 V HA 0.387 4.510 4.120 0.003 0.000 0.288 35 V C -0.509 175.393 176.094 -0.321 0.000 1.016 35 V CA -1.126 60.995 62.300 -0.298 0.000 0.840 35 V CB 1.350 32.974 31.823 -0.333 0.000 0.994 35 V HN 0.812 nan 8.190 nan 0.000 0.431 36 W N 6.131 127.383 121.300 -0.079 0.000 2.335 36 W HA 0.713 5.375 4.660 0.003 0.000 0.306 36 W C -0.210 176.193 176.519 -0.193 0.000 1.216 36 W CA -0.311 56.973 57.345 -0.102 0.000 1.237 36 W CB 1.559 30.991 29.460 -0.048 0.000 1.243 36 W HN 0.487 nan 8.180 nan 0.000 0.493 37 I N 2.799 123.302 120.570 -0.112 0.000 2.842 37 I HA 0.121 4.293 4.170 0.003 0.000 0.297 37 I C -0.972 175.010 176.117 -0.225 0.000 1.380 37 I CA -0.603 60.560 61.300 -0.227 0.000 1.018 37 I CB 2.193 40.163 38.000 -0.049 0.000 1.311 37 I HN 0.078 nan 8.210 nan 0.000 0.439 38 D N 6.676 126.945 120.400 -0.218 0.000 2.339 38 D HA 0.246 4.888 4.640 0.003 0.000 0.256 38 D C 0.287 176.575 176.300 -0.020 0.000 1.214 38 D CA 0.215 54.172 54.000 -0.073 0.000 0.877 38 D CB 1.079 41.886 40.800 0.012 0.000 1.111 38 D HN 0.536 nan 8.370 nan 0.000 0.478 39 L N 3.342 124.558 121.223 -0.012 0.000 2.700 39 L HA 0.208 4.550 4.340 0.003 0.000 0.234 39 L C 2.133 179.008 176.870 0.009 0.000 1.156 39 L CA -0.259 54.582 54.840 0.001 0.000 0.946 39 L CB 0.135 42.192 42.059 -0.003 0.000 1.216 39 L HN 0.402 nan 8.230 nan 0.000 0.493 40 A N 0.618 123.446 122.820 0.013 0.000 1.883 40 A HA -0.248 4.075 4.320 0.003 0.000 0.217 40 A C 2.196 179.789 177.584 0.015 0.000 1.186 40 A CA 1.958 54.004 52.037 0.016 0.000 0.624 40 A CB -0.228 18.785 19.000 0.021 0.000 0.822 40 A HN 0.389 nan 8.150 nan 0.000 0.444 41 E N -0.122 120.088 120.200 0.017 0.000 2.077 41 E HA -0.090 4.262 4.350 0.003 0.000 0.193 41 E C 2.082 178.688 176.600 0.010 0.000 0.989 41 E CA 1.504 57.912 56.400 0.014 0.000 0.800 41 E CB -0.380 29.329 29.700 0.016 0.000 0.746 41 E HN 0.516 nan 8.360 nan 0.000 0.452 42 A N 0.555 123.381 122.820 0.010 0.000 1.933 42 A HA -0.089 4.233 4.320 0.003 0.000 0.218 42 A C 2.381 179.969 177.584 0.006 0.000 1.175 42 A CA 1.931 53.972 52.037 0.006 0.000 0.628 42 A CB -0.888 18.117 19.000 0.008 0.000 0.814 42 A HN 0.376 nan 8.150 nan 0.000 0.444 43 A N 0.024 122.849 122.820 0.008 0.000 1.930 43 A HA -0.172 4.150 4.320 0.003 0.000 0.217 43 A C 1.885 179.473 177.584 0.007 0.000 1.175 43 A CA 1.605 53.647 52.037 0.008 0.000 0.627 43 A CB -0.762 18.244 19.000 0.009 0.000 0.815 43 A HN 0.715 nan 8.150 nan 0.000 0.443 44 N N 0.090 118.794 118.700 0.008 0.000 2.084 44 N HA -0.158 4.584 4.740 0.003 0.000 0.190 44 N C 2.061 177.574 175.510 0.004 0.000 1.030 44 N CA 1.723 54.777 53.050 0.007 0.000 0.849 44 N CB -0.118 38.374 38.487 0.008 0.000 1.012 44 N HN 0.623 nan 8.380 nan 0.000 0.423 45 S N -0.071 115.631 115.700 0.003 0.000 2.425 45 S HA -0.066 4.406 4.470 0.003 0.000 0.225 45 S C 0.757 175.356 174.600 -0.001 0.000 1.024 45 S CA 0.868 59.068 58.200 0.001 0.000 0.951 45 S CB 0.198 63.398 63.200 -0.001 0.000 0.796 45 S HN 0.263 nan 8.310 nan 0.000 0.498 46 D N 0.970 121.369 120.400 -0.001 0.000 2.911 46 D HA -0.149 4.493 4.640 0.003 0.000 0.227 46 D C -0.960 175.335 176.300 -0.008 0.000 1.164 46 D CA 1.149 55.147 54.000 -0.003 0.000 0.782 46 D CB -1.540 39.260 40.800 -0.001 0.000 1.094 46 D HN 0.573 nan 8.370 nan 0.000 0.425 47 D N 0.091 120.484 120.400 -0.011 0.000 2.344 47 D HA 0.179 4.821 4.640 0.003 0.000 0.239 47 D C 1.507 177.793 176.300 -0.025 0.000 1.064 47 D CA -0.614 53.376 54.000 -0.017 0.000 0.829 47 D CB 0.916 41.708 40.800 -0.014 0.000 1.129 47 D HN 0.178 nan 8.370 nan 0.000 0.506 48 L N 3.481 124.682 121.223 -0.037 0.000 2.089 48 L HA -0.259 4.083 4.340 0.003 0.000 0.213 48 L C 1.887 178.726 176.870 -0.051 0.000 1.079 48 L CA 1.778 56.586 54.840 -0.054 0.000 0.758 48 L CB -0.052 41.964 42.059 -0.073 0.000 0.891 48 L HN 0.541 nan 8.230 nan 0.000 0.433 49 A N -1.275 121.519 122.820 -0.043 0.000 2.172 49 A HA -0.178 4.144 4.320 0.003 0.000 0.216 49 A C 1.552 179.115 177.584 -0.035 0.000 1.154 49 A CA 1.471 53.481 52.037 -0.046 0.000 0.701 49 A CB -0.342 18.635 19.000 -0.038 0.000 0.789 49 A HN 0.458 nan 8.150 nan 0.000 0.465 50 D N -0.977 119.409 120.400 -0.022 0.000 2.340 50 D HA 0.086 4.728 4.640 0.003 0.000 0.220 50 D C 0.676 176.978 176.300 0.002 0.000 1.039 50 D CA 0.681 54.676 54.000 -0.008 0.000 0.866 50 D CB 0.370 41.168 40.800 -0.003 0.000 0.913 50 D HN 0.368 nan 8.370 nan 0.000 0.523 51 T N -1.435 113.117 114.554 -0.003 0.000 2.773 51 T HA 0.277 4.629 4.350 0.003 0.000 0.278 51 T C -1.554 173.171 174.700 0.043 0.000 1.011 51 T CA -0.620 61.498 62.100 0.029 0.000 1.014 51 T CB 1.040 69.923 68.868 0.026 0.000 1.293 51 T HN -0.201 nan 8.240 nan 0.000 0.554 52 Y N 2.264 122.548 120.300 -0.026 0.000 2.367 52 Y HA 0.367 4.920 4.550 0.004 0.000 0.342 52 Y C 0.141 176.021 175.900 -0.032 0.000 0.979 52 Y CA -1.195 56.892 58.100 -0.021 0.000 1.161 52 Y CB 0.573 39.027 38.460 -0.010 0.000 1.155 52 Y HN 0.548 nan 8.280 nan 0.000 0.503 53 D N 4.962 125.404 120.400 0.069 0.000 2.363 53 D HA -0.101 4.541 4.640 0.003 0.000 0.263 53 D C 0.709 177.091 176.300 0.137 0.000 1.258 53 D CA 0.144 54.135 54.000 -0.014 0.000 0.907 53 D CB 0.282 41.020 40.800 -0.103 0.000 1.107 53 D HN 0.596 nan 8.370 nan 0.000 0.495 54 Y N 2.696 123.079 120.300 0.139 0.000 2.333 54 Y HA -0.112 4.440 4.550 0.004 0.000 0.290 54 Y C 1.720 177.678 175.900 0.096 0.000 1.144 54 Y CA 0.380 58.545 58.100 0.108 0.000 1.228 54 Y CB -1.095 37.392 38.460 0.045 0.000 0.985 54 Y HN 0.203 nan 8.280 nan 0.000 0.542 55 V N 1.232 121.273 119.914 0.211 0.000 2.358 55 V HA -0.243 3.879 4.120 0.003 0.000 0.246 55 V C 2.564 178.749 176.094 0.151 0.000 1.047 55 V CA 2.255 64.676 62.300 0.202 0.000 1.035 55 V CB -0.589 31.262 31.823 0.046 0.000 0.658 55 V HN 0.363 nan 8.190 nan 0.000 0.452 56 R N -0.743 119.834 120.500 0.128 0.000 2.193 56 R HA 0.073 4.416 4.340 0.003 0.000 0.213 56 R C 2.262 178.698 176.300 0.227 0.000 1.055 56 R CA 0.629 56.810 56.100 0.135 0.000 0.995 56 R CB -0.205 30.150 30.300 0.090 0.000 0.893 56 R HN 0.438 nan 8.270 nan 0.000 0.459 57 L N 0.380 121.793 121.223 0.316 0.000 2.017 57 L HA -0.151 4.191 4.340 0.003 0.000 0.208 57 L C 2.285 179.257 176.870 0.171 0.000 1.073 57 L CA 1.579 56.599 54.840 0.301 0.000 0.745 57 L CB -0.367 41.824 42.059 0.219 0.000 0.894 57 L HN 0.190 nan 8.230 nan 0.000 0.432 58 A N -1.340 121.573 122.820 0.154 0.000 1.898 58 A HA -0.216 4.106 4.320 0.003 0.000 0.216 58 A C 2.450 180.082 177.584 0.080 0.000 1.181 58 A CA 1.790 53.888 52.037 0.102 0.000 0.620 58 A CB -0.753 18.306 19.000 0.098 0.000 0.819 58 A HN 0.507 nan 8.150 nan 0.000 0.442 59 S N -0.699 115.052 115.700 0.084 0.000 2.353 59 S HA -0.234 4.238 4.470 0.003 0.000 0.222 59 S C 2.259 176.872 174.600 0.022 0.000 1.035 59 S CA 1.951 60.182 58.200 0.052 0.000 1.025 59 S CB -0.323 62.906 63.200 0.049 0.000 0.902 59 S HN 0.552 nan 8.310 nan 0.000 0.440 60 R N 1.132 121.639 120.500 0.011 0.000 2.081 60 R HA 0.092 4.434 4.340 0.003 0.000 0.235 60 R C 2.323 178.591 176.300 -0.053 0.000 1.131 60 R CA 1.714 57.765 56.100 -0.082 0.000 0.960 60 R CB -1.042 29.123 30.300 -0.224 0.000 0.856 60 R HN 0.424 nan 8.270 nan 0.000 0.436 61 A N 0.117 122.943 122.820 0.011 0.000 1.908 61 A HA -0.114 4.208 4.320 0.003 0.000 0.218 61 A C 2.356 179.950 177.584 0.016 0.000 1.181 61 A CA 1.915 53.962 52.037 0.018 0.000 0.627 61 A CB -1.088 17.938 19.000 0.044 0.000 0.818 61 A HN 0.487 nan 8.150 nan 0.000 0.445 62 A N -0.261 122.577 122.820 0.029 0.000 1.898 62 A HA -0.158 4.164 4.320 0.003 0.000 0.216 62 A C 1.881 179.480 177.584 0.026 0.000 1.181 62 A CA 1.640 53.700 52.037 0.039 0.000 0.620 62 A CB -0.569 18.459 19.000 0.046 0.000 0.819 62 A HN 0.637 nan 8.150 nan 0.000 0.442 63 E N -0.227 119.977 120.200 0.006 0.000 2.097 63 E HA -0.202 4.150 4.350 0.003 0.000 0.196 63 E C 1.849 178.445 176.600 -0.006 0.000 1.000 63 E CA 1.504 57.902 56.400 -0.003 0.000 0.804 63 E CB -0.340 29.344 29.700 -0.027 0.000 0.740 63 E HN 0.720 nan 8.360 nan 0.000 0.454 64 I N 0.452 121.008 120.570 -0.024 0.000 2.202 64 I HA -0.232 3.940 4.170 0.003 0.000 0.242 64 I C 2.308 178.421 176.117 -0.007 0.000 1.091 64 I CA 0.697 61.979 61.300 -0.030 0.000 1.368 64 I CB -0.173 37.793 38.000 -0.057 0.000 1.058 64 I HN -0.011 nan 8.210 nan 0.000 0.410 65 V N 1.127 121.042 119.914 0.002 0.000 2.392 65 V HA -0.274 3.848 4.120 0.003 0.000 0.249 65 V C 2.489 178.648 176.094 0.108 0.000 1.059 65 V CA 1.967 64.301 62.300 0.058 0.000 1.051 65 V CB -1.015 30.835 31.823 0.045 0.000 0.658 65 V HN 0.517 nan 8.190 nan 0.000 0.455 66 A N -0.151 122.703 122.820 0.057 0.000 2.235 66 A HA 0.350 4.672 4.320 0.003 0.000 0.208 66 A C 1.534 179.131 177.584 0.022 0.000 1.172 66 A CA 0.916 52.976 52.037 0.039 0.000 0.786 66 A CB -0.609 18.422 19.000 0.053 0.000 0.804 66 A HN 0.525 nan 8.150 nan 0.000 0.479 67 G N -0.200 108.623 108.800 0.039 0.000 2.582 67 G HA2 0.456 4.418 3.960 0.003 0.000 0.232 67 G HA3 0.456 4.418 3.960 0.003 0.000 0.232 67 G C -2.606 172.316 174.900 0.036 0.000 1.458 67 G CA -1.271 43.847 45.100 0.031 0.000 1.062 67 G HN 0.160 nan 8.290 nan 0.000 0.566 68 P HA 0.201 nan 4.420 nan 0.000 0.262 68 P C -2.349 174.997 177.300 0.078 0.000 1.182 68 P CA -0.531 62.587 63.100 0.030 0.000 0.761 68 P CB 0.225 31.936 31.700 0.018 0.000 0.795 69 P HA 0.098 nan 4.420 nan 0.000 0.265 69 P C -0.204 177.189 177.300 0.155 0.000 1.193 69 P CA 0.376 63.537 63.100 0.102 0.000 0.765 69 P CB 0.528 32.225 31.700 -0.005 0.000 0.823 70 R N 2.604 123.274 120.500 0.284 0.000 2.732 70 R HA 0.327 4.669 4.340 0.003 0.000 0.278 70 R C 1.126 177.458 176.300 0.053 0.000 0.976 70 R CA -0.853 55.279 56.100 0.054 0.000 0.963 70 R CB 1.023 31.258 30.300 -0.108 0.000 1.150 70 R HN 0.393 nan 8.270 nan 0.000 0.478 71 K N 0.633 121.033 120.400 -0.001 0.000 2.057 71 K HA 0.089 4.411 4.320 0.003 0.000 0.206 71 K C 0.401 177.001 176.600 -0.000 0.000 1.050 71 K CA 1.133 57.414 56.287 -0.010 0.000 0.935 71 K CB 0.139 32.613 32.500 -0.043 0.000 0.715 71 K HN 0.307 nan 8.250 nan 0.000 0.439 72 L N 1.042 122.247 121.223 -0.031 0.000 2.334 72 L HA 0.291 4.633 4.340 0.003 0.000 0.276 72 L C 1.291 178.109 176.870 -0.086 0.000 1.014 72 L CA -0.515 54.305 54.840 -0.034 0.000 0.815 72 L CB 1.646 43.681 42.059 -0.039 0.000 1.268 72 L HN 0.068 nan 8.230 nan 0.000 0.428 73 I N -2.236 118.307 120.570 -0.045 0.000 2.756 73 I HA -0.107 4.065 4.170 0.003 0.000 0.262 73 I C 1.514 177.573 176.117 -0.096 0.000 1.225 73 I CA 0.842 62.088 61.300 -0.090 0.000 1.472 73 I CB -0.196 37.816 38.000 0.020 0.000 1.094 73 I HN 0.681 nan 8.210 nan 0.000 0.454 74 E N 1.857 122.018 120.200 -0.066 0.000 2.058 74 E HA -0.164 4.188 4.350 0.003 0.000 0.194 74 E C 2.202 178.756 176.600 -0.077 0.000 0.997 74 E CA 2.388 58.753 56.400 -0.058 0.000 0.801 74 E CB -0.453 29.223 29.700 -0.041 0.000 0.746 74 E HN 0.522 nan 8.360 nan 0.000 0.450 75 T N 0.090 114.586 114.554 -0.097 0.000 2.708 75 T HA -0.138 4.214 4.350 0.003 0.000 0.266 75 T C 2.030 176.644 174.700 -0.143 0.000 1.037 75 T CA 1.363 63.399 62.100 -0.107 0.000 1.146 75 T CB -0.442 68.360 68.868 -0.110 0.000 0.865 75 T HN -0.034 nan 8.240 nan 0.000 0.435 76 V N 1.584 121.357 119.914 -0.234 0.000 2.255 76 V HA -0.152 3.970 4.120 0.003 0.000 0.247 76 V C 2.899 178.898 176.094 -0.159 0.000 1.051 76 V CA 2.139 64.268 62.300 -0.285 0.000 1.018 76 V CB -1.389 30.127 31.823 -0.511 0.000 0.641 76 V HN 0.626 nan 8.190 nan 0.000 0.445 77 G N -0.931 107.796 108.800 -0.121 0.000 2.443 77 G HA2 -0.086 3.876 3.960 0.003 0.000 0.219 77 G HA3 -0.086 3.876 3.960 0.003 0.000 0.219 77 G C 1.691 176.568 174.900 -0.038 0.000 1.131 77 G CA 0.879 45.940 45.100 -0.064 0.000 0.775 77 G HN 0.619 nan 8.290 nan 0.000 0.547 78 A N 0.657 123.450 122.820 -0.045 0.000 1.969 78 A HA 0.039 4.361 4.320 0.003 0.000 0.218 78 A C 2.093 179.673 177.584 -0.007 0.000 1.169 78 A CA 1.855 53.880 52.037 -0.021 0.000 0.635 78 A CB -0.306 18.678 19.000 -0.027 0.000 0.810 78 A HN 0.470 nan 8.150 nan 0.000 0.445 79 E N -0.150 120.037 120.200 -0.022 0.000 2.107 79 E HA -0.109 4.243 4.350 0.003 0.000 0.191 79 E C 1.786 178.407 176.600 0.035 0.000 0.982 79 E CA 0.975 57.373 56.400 -0.003 0.000 0.809 79 E CB -0.181 29.497 29.700 -0.036 0.000 0.756 79 E HN 0.662 nan 8.360 nan 0.000 0.459 80 I N 0.953 121.534 120.570 0.019 0.000 2.252 80 I HA -0.206 3.966 4.170 0.003 0.000 0.245 80 I C 2.559 178.740 176.117 0.107 0.000 1.102 80 I CA 0.940 62.281 61.300 0.067 0.000 1.385 80 I CB -0.277 37.741 38.000 0.029 0.000 1.064 80 I HN 0.167 nan 8.210 nan 0.000 0.414 81 A N 0.636 123.492 122.820 0.060 0.000 1.873 81 A HA -0.222 4.100 4.320 0.003 0.000 0.215 81 A C 1.949 179.569 177.584 0.059 0.000 1.186 81 A CA 1.962 54.030 52.037 0.053 0.000 0.616 81 A CB -0.621 18.401 19.000 0.036 0.000 0.823 81 A HN 0.314 nan 8.150 nan 0.000 0.442 82 D N -1.293 119.142 120.400 0.059 0.000 2.182 82 D HA -0.167 4.475 4.640 0.003 0.000 0.201 82 D C 1.652 178.001 176.300 0.081 0.000 0.986 82 D CA 1.753 55.787 54.000 0.057 0.000 0.847 82 D CB -0.456 40.373 40.800 0.049 0.000 0.942 82 D HN 0.781 nan 8.370 nan 0.000 0.467 83 H N 0.282 119.377 119.070 0.041 0.000 2.357 83 H HA -0.014 4.544 4.556 0.003 0.000 0.301 83 H C 1.842 177.235 175.328 0.108 0.000 1.082 83 H CA 1.253 57.339 56.048 0.062 0.000 1.342 83 H CB -0.207 29.590 29.762 0.059 0.000 1.389 83 H HN -0.082 nan 8.280 nan 0.000 0.511 84 V N 0.576 120.437 119.914 -0.088 0.000 2.427 84 V HA -0.209 3.913 4.120 0.003 0.000 0.248 84 V C 2.217 178.299 176.094 -0.021 0.000 1.051 84 V CA 1.600 63.849 62.300 -0.084 0.000 1.048 84 V CB -0.444 31.349 31.823 -0.050 0.000 0.666 84 V HN 0.490 nan 8.190 nan 0.000 0.456 85 M N -0.560 119.038 119.600 -0.004 0.000 2.557 85 M HA -0.048 4.434 4.480 0.003 0.000 0.259 85 M C 1.686 177.992 176.300 0.010 0.000 1.086 85 M CA 0.881 56.196 55.300 0.025 0.000 1.096 85 M CB -1.151 31.468 32.600 0.031 0.000 1.424 85 M HN 0.329 nan 8.290 nan 0.000 0.488 86 D N 0.919 121.301 120.400 -0.030 0.000 2.182 86 D HA -0.126 4.516 4.640 0.003 0.000 0.201 86 D C 0.643 176.930 176.300 -0.023 0.000 0.986 86 D CA 1.022 55.003 54.000 -0.032 0.000 0.847 86 D CB -0.191 40.572 40.800 -0.061 0.000 0.942 86 D HN 0.301 nan 8.370 nan 0.000 0.467 87 D N 1.092 121.488 120.400 -0.007 0.000 2.344 87 D HA -0.024 4.618 4.640 0.003 0.000 0.253 87 D C 0.825 177.163 176.300 0.063 0.000 1.255 87 D CA -0.091 53.924 54.000 0.025 0.000 0.894 87 D CB 0.717 41.564 40.800 0.077 0.000 1.067 87 D HN -0.091 nan 8.370 nan 0.000 0.492 88 Q N 3.116 122.940 119.800 0.041 0.000 2.515 88 Q HA -0.039 4.303 4.340 0.003 0.000 0.212 88 Q C 1.404 177.455 176.000 0.085 0.000 0.970 88 Q CA 0.436 56.270 55.803 0.052 0.000 0.941 88 Q CB 0.056 28.811 28.738 0.029 0.000 0.998 88 Q HN 0.532 nan 8.270 nan 0.000 0.518 89 R N -0.276 120.285 120.500 0.101 0.000 2.235 89 R HA 0.047 4.389 4.340 0.003 0.000 0.213 89 R C 0.391 176.820 176.300 0.215 0.000 1.059 89 R CA 0.078 56.262 56.100 0.141 0.000 0.997 89 R CB 0.310 30.677 30.300 0.111 0.000 0.884 89 R HN -0.053 nan 8.270 nan 0.000 0.462 90 V N 1.310 121.343 119.914 0.198 0.000 2.488 90 V HA -0.009 4.113 4.120 0.003 0.000 0.277 90 V C 1.115 177.384 176.094 0.292 0.000 1.046 90 V CA 0.012 62.437 62.300 0.209 0.000 0.986 90 V CB 1.133 33.047 31.823 0.150 0.000 0.989 90 V HN 0.341 nan 8.190 nan 0.000 0.475 91 H N 3.186 122.326 119.070 0.116 0.000 2.403 91 H HA 0.392 4.950 4.556 0.003 0.000 0.298 91 H C 0.797 176.167 175.328 0.069 0.000 1.059 91 H CA 0.644 56.742 56.048 0.084 0.000 1.363 91 H CB 0.644 30.459 29.762 0.088 0.000 1.410 91 H HN 0.731 nan 8.280 nan 0.000 0.528 92 A N 0.416 123.407 122.820 0.284 0.000 2.586 92 A HA 0.530 4.852 4.320 0.003 0.000 0.290 92 A C -1.763 176.031 177.584 0.349 0.000 1.086 92 A CA -0.423 51.739 52.037 0.209 0.000 0.665 92 A CB 1.665 20.684 19.000 0.032 0.000 1.279 92 A HN 0.036 nan 8.150 nan 0.000 0.423 93 V N -0.313 119.768 119.914 0.277 0.000 3.049 93 V HA 0.773 4.895 4.120 0.003 0.000 0.309 93 V C -1.362 174.906 176.094 0.290 0.000 1.148 93 V CA -0.335 62.132 62.300 0.277 0.000 0.990 93 V CB 2.077 33.962 31.823 0.103 0.000 1.039 93 V HN 0.984 nan 8.190 nan 0.000 0.430 94 E N 3.003 123.369 120.200 0.276 0.000 2.224 94 E HA 0.640 4.992 4.350 0.003 0.000 0.265 94 E C -1.721 174.928 176.600 0.080 0.000 0.878 94 E CA -0.553 55.965 56.400 0.196 0.000 0.759 94 E CB 2.401 32.276 29.700 0.291 0.000 1.164 94 E HN 0.545 nan 8.360 nan 0.000 0.414 95 V N 2.444 122.386 119.914 0.047 0.000 2.378 95 V HA 0.529 4.651 4.120 0.003 0.000 0.288 95 V C -0.273 175.817 176.094 -0.008 0.000 1.016 95 V CA -0.714 61.596 62.300 0.017 0.000 0.840 95 V CB 1.382 33.212 31.823 0.012 0.000 0.994 95 V HN 0.747 nan 8.190 nan 0.000 0.431 96 A N 5.147 127.955 122.820 -0.019 0.000 2.260 96 A HA 0.735 5.057 4.320 0.003 0.000 0.308 96 A C -0.436 177.075 177.584 -0.122 0.000 1.254 96 A CA -0.406 51.560 52.037 -0.119 0.000 0.874 96 A CB 0.826 19.729 19.000 -0.162 0.000 1.153 96 A HN 0.678 nan 8.150 nan 0.000 0.527 97 V N 5.670 125.505 119.914 -0.132 0.000 2.333 97 V HA 0.238 4.360 4.120 0.003 0.000 0.274 97 V C -0.072 175.999 176.094 -0.038 0.000 1.028 97 V CA -0.494 61.792 62.300 -0.022 0.000 0.851 97 V CB 0.311 32.129 31.823 -0.008 0.000 1.000 97 V HN 0.873 nan 8.190 nan 0.000 0.456 98 H N 4.317 123.472 119.070 0.143 0.000 2.487 98 H HA 0.395 4.953 4.556 0.003 0.000 0.333 98 H C -0.146 175.296 175.328 0.191 0.000 1.114 98 H CA -0.562 55.572 56.048 0.143 0.000 1.310 98 H CB 2.122 31.941 29.762 0.096 0.000 1.462 98 H HN 0.484 nan 8.280 nan 0.000 0.516 99 K N 4.054 124.615 120.400 0.270 0.000 2.877 99 K HA 0.183 4.505 4.320 0.003 0.000 0.176 99 K C -2.092 174.579 176.600 0.119 0.000 1.075 99 K CA -1.744 54.623 56.287 0.134 0.000 0.939 99 K CB 0.707 33.325 32.500 0.197 0.000 1.237 99 K HN 0.353 nan 8.250 nan 0.000 0.607 100 P HA -0.134 nan 4.420 nan 0.000 0.230 100 P C -0.009 177.246 177.300 -0.076 0.000 1.158 100 P CA 0.902 63.997 63.100 -0.008 0.000 0.769 100 P CB 0.282 31.939 31.700 -0.073 0.000 0.807 101 Q N -0.501 119.268 119.800 -0.053 0.000 2.189 101 Q HA 0.385 4.727 4.340 0.003 0.000 0.221 101 Q C 0.313 176.349 176.000 0.061 0.000 0.848 101 Q CA -0.578 55.202 55.803 -0.038 0.000 1.007 101 Q CB 0.464 29.150 28.738 -0.087 0.000 1.116 101 Q HN 0.078 nan 8.270 nan 0.000 0.481 102 A N 3.440 126.373 122.820 0.189 0.000 2.561 102 A HA 0.093 4.415 4.320 0.003 0.000 0.251 102 A C -1.958 175.759 177.584 0.221 0.000 1.062 102 A CA -0.706 51.455 52.037 0.207 0.000 0.761 102 A CB -0.259 18.885 19.000 0.240 0.000 0.986 102 A HN 0.092 nan 8.150 nan 0.000 0.510 103 P HA 0.305 nan 4.420 nan 0.000 0.260 103 P C -0.677 176.695 177.300 0.120 0.000 1.651 103 P CA 0.479 63.670 63.100 0.151 0.000 1.139 103 P CB 0.059 31.874 31.700 0.191 0.000 1.756 104 I N 4.664 125.309 120.570 0.125 0.000 2.689 104 I HA 0.375 4.547 4.170 0.003 0.000 0.299 104 I C -1.598 174.570 176.117 0.086 0.000 1.059 104 I CA -3.178 58.150 61.300 0.047 0.000 1.055 104 I CB 3.406 41.349 38.000 -0.095 0.000 1.243 104 I HN -0.035 nan 8.210 nan 0.000 0.425 105 P HA 0.054 nan 4.420 nan 0.000 0.231 105 P C -0.397 176.946 177.300 0.072 0.000 1.168 105 P CA 0.524 63.654 63.100 0.051 0.000 0.779 105 P CB 0.179 31.891 31.700 0.020 0.000 0.844 106 Q N -0.181 119.659 119.800 0.068 0.000 2.454 106 Q HA 0.242 4.584 4.340 0.003 0.000 0.247 106 Q C 0.100 176.235 176.000 0.226 0.000 1.028 106 Q CA 0.678 56.538 55.803 0.095 0.000 0.910 106 Q CB -0.296 28.459 28.738 0.029 0.000 1.276 106 Q HN -0.056 nan 8.270 nan 0.000 0.489 107 T N 3.038 117.713 114.554 0.202 0.000 2.771 107 T HA 0.613 4.965 4.350 0.003 0.000 0.291 107 T C -0.801 174.083 174.700 0.307 0.000 0.954 107 T CA -0.342 61.885 62.100 0.211 0.000 1.045 107 T CB -0.283 68.639 68.868 0.089 0.000 0.917 107 T HN 0.455 nan 8.240 nan 0.000 0.484 108 F N 0.297 120.252 119.950 0.009 0.000 2.678 108 F HA 0.525 5.052 4.527 0.000 0.000 0.308 108 F C -0.114 175.693 175.800 0.012 0.000 1.118 108 F CA -1.181 56.827 58.000 0.012 0.000 0.959 108 F CB 1.014 40.025 39.000 0.017 0.000 1.305 108 F HN 0.241 nan 8.300 nan 0.000 0.443 109 D N 0.401 120.760 120.400 -0.069 0.000 2.137 109 D HA 0.060 4.702 4.640 0.003 0.000 0.202 109 D C -0.346 175.821 176.300 -0.223 0.000 0.970 109 D CA 1.813 55.705 54.000 -0.181 0.000 0.837 109 D CB 0.181 40.955 40.800 -0.044 0.000 0.981 109 D HN 0.697 nan 8.370 nan 0.000 0.475 110 D N -1.334 119.122 120.400 0.093 0.000 2.663 110 D HA 0.349 4.992 4.640 0.003 0.000 0.233 110 D C -1.891 174.703 176.300 0.490 0.000 1.240 110 D CA -0.617 53.528 54.000 0.241 0.000 0.774 110 D CB 2.297 43.200 40.800 0.171 0.000 1.443 110 D HN -0.211 nan 8.370 nan 0.000 0.441 111 V N 1.050 121.229 119.914 0.441 0.000 2.925 111 V HA 1.000 5.122 4.120 0.003 0.000 0.311 111 V C -1.472 174.729 176.094 0.180 0.000 1.104 111 V CA 0.132 62.582 62.300 0.250 0.000 0.954 111 V CB 1.411 33.308 31.823 0.125 0.000 1.022 111 V HN 0.951 nan 8.190 nan 0.000 0.427 112 A N 4.346 127.210 122.820 0.073 0.000 2.612 112 A HA 0.878 5.200 4.320 0.003 0.000 0.293 112 A C -1.078 176.476 177.584 -0.050 0.000 1.075 112 A CA 0.008 52.024 52.037 -0.036 0.000 0.680 112 A CB 1.822 20.652 19.000 -0.283 0.000 1.279 112 A HN 2.029 nan 8.150 nan 0.000 0.411 113 V N -1.228 118.644 119.914 -0.069 0.000 2.769 113 V HA 0.924 5.046 4.120 0.003 0.000 0.312 113 V C -0.650 175.397 176.094 -0.079 0.000 1.058 113 V CA -0.776 61.492 62.300 -0.054 0.000 0.952 113 V CB 1.548 33.351 31.823 -0.033 0.000 1.019 113 V HN 0.948 nan 8.190 nan 0.000 0.445 114 V N 4.799 124.684 119.914 -0.047 0.000 2.407 114 V HA 0.492 4.614 4.120 0.003 0.000 0.291 114 V C -0.486 175.603 176.094 -0.009 0.000 1.018 114 V CA -0.390 61.891 62.300 -0.031 0.000 0.842 114 V CB 1.254 33.071 31.823 -0.010 0.000 0.996 114 V HN 0.738 nan 8.190 nan 0.000 0.426 115 I N 4.937 125.505 120.570 -0.004 0.000 2.336 115 I HA 0.506 4.678 4.170 0.003 0.000 0.292 115 I C 0.257 176.390 176.117 0.027 0.000 0.991 115 I CA -0.293 61.009 61.300 0.004 0.000 1.227 115 I CB 1.402 39.399 38.000 -0.006 0.000 1.366 115 I HN 0.654 nan 8.210 nan 0.000 0.466 116 R N 6.537 127.052 120.500 0.024 0.000 2.445 116 R HA 0.611 4.953 4.340 0.003 0.000 0.308 116 R C -0.941 175.371 176.300 0.021 0.000 0.961 116 R CA -0.634 55.487 56.100 0.036 0.000 0.862 116 R CB 1.349 31.657 30.300 0.013 0.000 1.144 116 R HN 0.490 nan 8.270 nan 0.000 0.447 117 R N 1.569 122.091 120.500 0.037 0.000 2.744 117 R HA 0.470 4.813 4.340 0.003 0.000 0.279 117 R C -1.131 175.184 176.300 0.025 0.000 0.977 117 R CA -0.734 55.381 56.100 0.025 0.000 0.906 117 R CB 2.088 32.408 30.300 0.033 0.000 1.197 117 R HN 0.941 nan 8.270 nan 0.000 0.463 118 S N 0.525 116.228 115.700 0.005 0.000 2.615 118 S HA 0.613 5.085 4.470 0.003 0.000 0.269 118 S C -0.742 173.854 174.600 -0.007 0.000 1.161 118 S CA -1.003 57.196 58.200 -0.001 0.000 0.817 118 S CB 2.111 65.282 63.200 -0.048 0.000 1.131 118 S HN 0.358 nan 8.310 nan 0.000 0.467 119 R N 0.000 120.493 120.500 -0.012 0.000 2.786 119 R HA 0.000 4.342 4.340 0.003 0.000 0.208 119 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 119 R CB 0.000 30.275 30.300 -0.041 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535