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 1w08_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKN PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.558 176.600 -0.069 0.000 0.988 1 K CA 0.000 56.227 56.287 -0.101 0.000 0.838 1 K CB 0.000 32.367 32.500 -0.222 0.000 1.064 2 V N 4.921 124.793 119.914 -0.070 0.000 2.348 2 V HA 0.384 4.503 4.120 -0.000 0.000 0.270 2 V C -0.225 175.873 176.094 0.006 0.000 1.037 2 V CA -0.510 61.807 62.300 0.029 0.000 0.872 2 V CB -0.064 31.777 31.823 0.031 0.000 1.002 2 V HN 0.508 nan 8.190 nan 0.000 0.464 3 F N 2.464 122.416 119.950 0.003 0.000 2.406 3 F HA 0.314 4.841 4.527 -0.000 0.000 0.327 3 F C 1.140 176.905 175.800 -0.057 0.000 1.153 3 F CA -0.531 57.438 58.000 -0.051 0.000 1.218 3 F CB 0.493 39.417 39.000 -0.128 0.000 1.215 3 F HN 0.482 nan 8.300 nan 0.000 0.570 4 E N 1.194 121.457 120.200 0.105 0.000 2.301 4 E HA 0.205 4.555 4.350 -0.000 0.000 0.275 4 E C 0.890 177.434 176.600 -0.095 0.000 1.030 4 E CA -0.617 55.800 56.400 0.029 0.000 0.852 4 E CB 1.107 30.814 29.700 0.013 0.000 1.060 4 E HN 0.535 nan 8.360 nan 0.000 0.401 5 R N 1.857 122.238 120.500 -0.198 0.000 2.189 5 R HA -0.287 4.052 4.340 -0.000 0.000 0.252 5 R C 1.545 177.668 176.300 -0.295 0.000 1.134 5 R CA 2.556 58.380 56.100 -0.459 0.000 0.954 5 R CB -0.444 29.774 30.300 -0.137 0.000 0.890 5 R HN 0.715 nan 8.270 nan 0.000 0.443 6 c N 0.032 118.559 118.600 -0.122 0.000 2.446 6 c HA 0.010 4.579 4.570 -0.000 0.000 0.279 6 c C 2.480 176.540 174.090 -0.050 0.000 1.366 6 c CA 0.516 56.805 56.329 -0.067 0.000 1.763 6 c CB -0.728 41.767 42.510 -0.025 0.000 1.929 6 c HN 0.666 nan 8.230 nan 0.000 0.509 7 E N 0.951 121.138 120.200 -0.021 0.000 2.023 7 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 7 E C 2.063 178.687 176.600 0.040 0.000 1.003 7 E CA 1.365 57.794 56.400 0.049 0.000 0.809 7 E CB -0.265 29.504 29.700 0.114 0.000 0.755 7 E HN 0.421 nan 8.360 nan 0.000 0.449 8 L N 1.299 122.489 121.223 -0.056 0.000 1.978 8 L HA -0.225 4.115 4.340 -0.000 0.000 0.218 8 L C 2.463 179.177 176.870 -0.261 0.000 1.075 8 L CA 2.609 57.210 54.840 -0.399 0.000 0.767 8 L CB -1.148 40.514 42.059 -0.663 0.000 0.890 8 L HN 0.271 nan 8.230 nan 0.000 0.434 9 A N -0.706 121.998 122.820 -0.194 0.000 1.892 9 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 9 A C 2.419 179.967 177.584 -0.061 0.000 1.188 9 A CA 2.179 54.158 52.037 -0.097 0.000 0.631 9 A CB -0.609 18.361 19.000 -0.049 0.000 0.822 9 A HN 0.551 nan 8.150 nan 0.000 0.447 10 R N -1.268 119.203 120.500 -0.048 0.000 2.115 10 R HA -0.049 4.291 4.340 -0.000 0.000 0.226 10 R C 2.179 178.460 176.300 -0.031 0.000 1.100 10 R CA 1.561 57.647 56.100 -0.024 0.000 0.980 10 R CB -0.570 29.725 30.300 -0.009 0.000 0.875 10 R HN 0.551 nan 8.270 nan 0.000 0.445 11 T N 1.710 116.238 114.554 -0.043 0.000 2.821 11 T HA -0.045 4.305 4.350 -0.000 0.000 0.267 11 T C 1.888 176.533 174.700 -0.091 0.000 1.046 11 T CA 0.937 63.011 62.100 -0.043 0.000 1.139 11 T CB -0.080 68.774 68.868 -0.023 0.000 0.871 11 T HN 0.130 nan 8.240 nan 0.000 0.454 12 L N 0.590 121.733 121.223 -0.134 0.000 2.093 12 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 12 L C 2.630 179.433 176.870 -0.112 0.000 1.085 12 L CA 0.976 55.718 54.840 -0.163 0.000 0.755 12 L CB -0.539 41.409 42.059 -0.186 0.000 0.904 12 L HN 0.135 nan 8.230 nan 0.000 0.435 13 K N 1.096 121.460 120.400 -0.059 0.000 2.001 13 K HA -0.200 4.120 4.320 -0.000 0.000 0.214 13 K C 2.153 178.739 176.600 -0.024 0.000 1.050 13 K CA 1.712 57.987 56.287 -0.020 0.000 0.934 13 K CB -0.251 32.247 32.500 -0.003 0.000 0.718 13 K HN 0.076 nan 8.250 nan 0.000 0.443 14 R N -0.239 120.244 120.500 -0.029 0.000 2.249 14 R HA -0.054 4.286 4.340 -0.000 0.000 0.230 14 R C 1.618 177.897 176.300 -0.036 0.000 1.121 14 R CA 1.098 57.184 56.100 -0.023 0.000 0.997 14 R CB -0.181 30.108 30.300 -0.017 0.000 0.867 14 R HN 0.263 nan 8.270 nan 0.000 0.465 15 L N -0.661 120.523 121.223 -0.065 0.000 2.667 15 L HA 0.212 4.552 4.340 -0.000 0.000 0.232 15 L C 0.703 177.507 176.870 -0.110 0.000 1.138 15 L CA 0.063 54.849 54.840 -0.090 0.000 0.921 15 L CB 0.771 42.751 42.059 -0.131 0.000 1.180 15 L HN 0.348 nan 8.230 nan 0.000 0.487 16 G N -0.206 108.551 108.800 -0.072 0.000 2.171 16 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.238 16 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.238 16 G C 0.707 175.594 174.900 -0.023 0.000 1.039 16 G CA 0.187 45.272 45.100 -0.024 0.000 0.759 16 G HN 0.096 nan 8.290 nan 0.000 0.501 17 M N -0.020 119.526 119.600 -0.090 0.000 2.466 17 M HA 0.141 4.621 4.480 -0.000 0.000 0.265 17 M C 1.003 177.486 176.300 0.305 0.000 1.122 17 M CA 0.373 55.614 55.300 -0.099 0.000 1.157 17 M CB -0.607 31.616 32.600 -0.628 0.000 1.352 17 M HN 0.338 nan 8.290 nan 0.000 0.464 18 D N 1.011 121.534 120.400 0.205 0.000 2.389 18 D HA 0.279 4.919 4.640 -0.000 0.000 0.263 18 D C 1.216 177.638 176.300 0.203 0.000 1.255 18 D CA 1.565 55.700 54.000 0.225 0.000 0.914 18 D CB 0.123 41.003 40.800 0.134 0.000 1.116 18 D HN 0.563 nan 8.370 nan 0.000 0.502 19 G N 3.529 112.453 108.800 0.207 0.000 2.179 19 G HA2 -0.349 3.610 3.960 -0.000 0.000 0.260 19 G HA3 -0.349 3.610 3.960 -0.000 0.000 0.260 19 G C 0.270 175.275 174.900 0.174 0.000 0.977 19 G CA 0.273 45.455 45.100 0.136 0.000 0.641 19 G HN 0.653 nan 8.290 nan 0.000 0.533 20 Y N 2.309 122.705 120.300 0.160 0.000 2.677 20 Y HA 0.381 4.931 4.550 -0.000 0.000 0.335 20 Y C 1.229 177.196 175.900 0.112 0.000 1.162 20 Y CA 0.107 58.291 58.100 0.141 0.000 1.483 20 Y CB 0.381 38.940 38.460 0.165 0.000 1.209 20 Y HN 0.286 nan 8.280 nan 0.000 0.528 21 R N 4.432 124.719 120.500 -0.355 0.000 3.416 21 R HA -0.201 4.139 4.340 -0.000 0.000 0.263 21 R C 1.035 177.270 176.300 -0.108 0.000 1.053 21 R CA 0.848 56.791 56.100 -0.262 0.000 0.705 21 R CB -2.174 27.998 30.300 -0.213 0.000 1.124 21 R HN 1.414 nan 8.270 nan 0.000 0.444 22 G N -1.098 107.661 108.800 -0.069 0.000 2.212 22 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.266 22 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.266 22 G C 0.380 175.233 174.900 -0.079 0.000 0.978 22 G CA 0.357 45.421 45.100 -0.060 0.000 0.632 22 G HN 0.434 nan 8.290 nan 0.000 0.537 23 I N 2.917 123.423 120.570 -0.106 0.000 2.337 23 I HA 0.364 4.534 4.170 -0.000 0.000 0.291 23 I C 1.278 177.322 176.117 -0.123 0.000 1.046 23 I CA -0.069 61.060 61.300 -0.285 0.000 1.324 23 I CB 1.223 38.790 38.000 -0.722 0.000 1.409 23 I HN 0.343 nan 8.210 nan 0.000 0.494 24 S N 5.561 121.218 115.700 -0.073 0.000 2.589 24 S HA 0.067 4.537 4.470 -0.000 0.000 0.265 24 S C 1.015 175.706 174.600 0.151 0.000 1.342 24 S CA -0.706 57.531 58.200 0.061 0.000 1.005 24 S CB 1.150 64.389 63.200 0.066 0.000 0.909 24 S HN 0.613 nan 8.310 nan 0.000 0.555 25 L N 1.956 123.316 121.223 0.230 0.000 2.013 25 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 25 L C 2.629 179.655 176.870 0.260 0.000 1.073 25 L CA 2.519 57.532 54.840 0.288 0.000 0.753 25 L CB -1.595 40.571 42.059 0.178 0.000 0.890 25 L HN 0.956 nan 8.230 nan 0.000 0.432 26 A N -0.504 122.434 122.820 0.197 0.000 1.865 26 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 26 A C 2.129 179.859 177.584 0.242 0.000 1.191 26 A CA 1.977 54.149 52.037 0.226 0.000 0.623 26 A CB -0.912 18.206 19.000 0.196 0.000 0.826 26 A HN 0.652 nan 8.150 nan 0.000 0.444 27 N N -0.989 117.813 118.700 0.171 0.000 2.094 27 N HA -0.234 4.506 4.740 -0.000 0.000 0.191 27 N C 1.640 177.220 175.510 0.116 0.000 1.023 27 N CA 1.757 54.904 53.050 0.163 0.000 0.857 27 N CB -0.447 38.029 38.487 -0.017 0.000 1.013 27 N HN 0.793 nan 8.380 nan 0.000 0.426 28 W N 0.901 122.243 121.300 0.070 0.000 2.388 28 W HA 0.007 4.667 4.660 -0.000 0.000 0.294 28 W C 2.466 179.056 176.519 0.118 0.000 1.212 28 W CA 0.087 57.452 57.345 0.033 0.000 1.271 28 W CB -0.043 29.418 29.460 0.002 0.000 1.126 28 W HN 0.015 nan 8.180 nan 0.000 0.535 29 M N -0.949 118.844 119.600 0.321 0.000 2.123 29 M HA -0.170 4.310 4.480 -0.000 0.000 0.263 29 M C 2.260 178.576 176.300 0.026 0.000 1.069 29 M CA 1.170 56.597 55.300 0.212 0.000 1.133 29 M CB -1.959 30.773 32.600 0.221 0.000 1.356 29 M HN 0.165 nan 8.290 nan 0.000 0.415 30 c N 0.721 119.253 118.600 -0.114 0.000 2.413 30 c HA -0.171 4.399 4.570 -0.000 0.000 0.276 30 c C 2.829 176.904 174.090 -0.025 0.000 1.248 30 c CA 0.899 56.931 56.329 -0.494 0.000 1.742 30 c CB -1.276 41.147 42.510 -0.144 0.000 2.017 30 c HN 0.515 nan 8.230 nan 0.000 0.481 31 L N 2.005 123.317 121.223 0.147 0.000 1.970 31 L HA 0.004 4.344 4.340 -0.000 0.000 0.212 31 L C 2.775 179.700 176.870 0.091 0.000 1.071 31 L CA 2.739 57.673 54.840 0.156 0.000 0.751 31 L CB -1.000 41.077 42.059 0.031 0.000 0.889 31 L HN 0.378 nan 8.230 nan 0.000 0.432 32 A N -0.511 122.386 122.820 0.129 0.000 1.903 32 A HA -0.318 4.002 4.320 -0.000 0.000 0.219 32 A C 2.434 179.906 177.584 -0.188 0.000 1.191 32 A CA 2.291 54.303 52.037 -0.042 0.000 0.638 32 A CB -0.859 18.132 19.000 -0.015 0.000 0.823 32 A HN 0.477 nan 8.150 nan 0.000 0.451 33 K N -0.986 119.234 120.400 -0.301 0.000 2.034 33 K HA -0.239 4.081 4.320 -0.000 0.000 0.214 33 K C 1.832 178.090 176.600 -0.571 0.000 1.051 33 K CA 2.234 58.090 56.287 -0.720 0.000 0.931 33 K CB -0.471 31.574 32.500 -0.758 0.000 0.715 33 K HN 0.715 nan 8.250 nan 0.000 0.446 34 W N 1.302 122.460 121.300 -0.237 0.000 2.436 34 W HA -0.043 4.617 4.660 -0.000 0.000 0.284 34 W C 2.295 178.759 176.519 -0.092 0.000 1.225 34 W CA 0.337 57.600 57.345 -0.137 0.000 1.271 34 W CB 0.117 29.520 29.460 -0.095 0.000 1.114 34 W HN 0.174 nan 8.180 nan 0.000 0.559 35 E N -0.709 119.549 120.200 0.097 0.000 2.122 35 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 35 E C 1.986 178.577 176.600 -0.015 0.000 0.977 35 E CA 1.676 58.119 56.400 0.072 0.000 0.820 35 E CB -0.232 29.512 29.700 0.073 0.000 0.770 35 E HN 0.332 nan 8.360 nan 0.000 0.462 36 S N -1.941 113.688 115.700 -0.119 0.000 2.648 36 S HA 0.263 4.732 4.470 -0.000 0.000 0.270 36 S C 1.435 175.920 174.600 -0.191 0.000 1.080 36 S CA 0.669 58.794 58.200 -0.126 0.000 1.159 36 S CB 0.863 63.991 63.200 -0.120 0.000 1.091 36 S HN 0.228 nan 8.310 nan 0.000 0.605 37 G N 1.132 109.703 108.800 -0.382 0.000 2.179 37 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.257 37 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.257 37 G C 0.299 175.013 174.900 -0.310 0.000 1.010 37 G CA 0.237 45.031 45.100 -0.510 0.000 0.736 37 G HN 0.991 nan 8.290 nan 0.000 0.513 38 Y N -2.689 117.548 120.300 -0.106 0.000 4.234 38 Y HA -0.158 4.392 4.550 0.000 0.000 0.239 38 Y C 0.625 176.553 175.900 0.047 0.000 1.197 38 Y CA 0.286 58.342 58.100 -0.075 0.000 2.027 38 Y CB -2.191 36.261 38.460 -0.014 0.000 1.619 38 Y HN 0.652 nan 8.280 nan 0.000 0.704 39 N N 0.713 119.480 118.700 0.111 0.000 2.417 39 N HA 0.310 5.050 4.740 -0.000 0.000 0.274 39 N C 0.982 176.535 175.510 0.072 0.000 0.987 39 N CA 0.433 53.539 53.050 0.095 0.000 0.912 39 N CB 1.364 39.869 38.487 0.030 0.000 1.177 39 N HN 0.224 nan 8.380 nan 0.000 0.490 40 T N 0.830 115.450 114.554 0.109 0.000 3.072 40 T HA 0.053 4.402 4.350 -0.000 0.000 0.266 40 T C 1.010 175.751 174.700 0.069 0.000 1.127 40 T CA 0.811 62.965 62.100 0.090 0.000 1.107 40 T CB 0.032 68.969 68.868 0.115 0.000 0.910 40 T HN 0.499 nan 8.240 nan 0.000 0.513 41 R N 1.104 121.637 120.500 0.054 0.000 2.427 41 R HA 0.546 4.886 4.340 -0.000 0.000 0.262 41 R C 0.590 176.918 176.300 0.048 0.000 0.943 41 R CA -0.140 55.994 56.100 0.057 0.000 1.081 41 R CB 0.253 30.578 30.300 0.042 0.000 1.166 41 R HN 0.382 nan 8.270 nan 0.000 0.534 42 A N 1.935 124.777 122.820 0.037 0.000 2.488 42 A HA 0.213 4.533 4.320 -0.000 0.000 0.249 42 A C 0.637 178.228 177.584 0.012 0.000 1.083 42 A CA 0.199 52.247 52.037 0.018 0.000 0.768 42 A CB 0.205 19.208 19.000 0.004 0.000 1.017 42 A HN 0.297 nan 8.150 nan 0.000 0.496 43 T N 0.221 114.763 114.554 -0.020 0.000 2.930 43 T HA 0.686 5.036 4.350 -0.000 0.000 0.290 43 T C -0.658 174.012 174.700 -0.050 0.000 1.052 43 T CA -0.965 61.082 62.100 -0.088 0.000 1.017 43 T CB 1.680 70.485 68.868 -0.105 0.000 1.137 43 T HN 0.654 nan 8.240 nan 0.000 0.511 44 N N 0.421 119.077 118.700 -0.073 0.000 2.537 44 N HA 0.173 4.913 4.740 -0.000 0.000 0.281 44 N C -2.178 173.359 175.510 0.044 0.000 1.097 44 N CA -0.422 52.634 53.050 0.010 0.000 0.964 44 N CB 2.182 40.685 38.487 0.027 0.000 1.588 44 N HN 0.760 nan 8.380 nan 0.000 0.511 45 Y N 3.065 123.339 120.300 -0.042 0.000 2.316 45 Y HA 0.333 4.883 4.550 -0.000 0.000 0.331 45 Y C -0.282 175.620 175.900 0.003 0.000 1.083 45 Y CA -0.235 57.850 58.100 -0.025 0.000 1.206 45 Y CB 0.555 39.007 38.460 -0.014 0.000 1.195 45 Y HN 0.374 nan 8.280 nan 0.000 0.497 46 N N 5.921 124.322 118.700 -0.498 0.000 2.645 46 N HA 0.208 4.948 4.740 -0.000 0.000 0.233 46 N C 0.604 175.685 175.510 -0.714 0.000 1.058 46 N CA 0.412 53.206 53.050 -0.426 0.000 0.942 46 N CB 1.509 39.875 38.487 -0.202 0.000 1.210 46 N HN 0.911 nan 8.380 nan 0.000 0.512 47 A N 2.195 124.675 122.820 -0.566 0.000 2.032 47 A HA -0.158 4.162 4.320 -0.000 0.000 0.221 47 A C 2.117 179.596 177.584 -0.175 0.000 1.165 47 A CA 2.057 53.901 52.037 -0.322 0.000 0.645 47 A CB -0.681 18.334 19.000 0.026 0.000 0.807 47 A HN 0.611 nan 8.150 nan 0.000 0.453 48 G N 0.447 109.158 108.800 -0.148 0.000 2.476 48 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 48 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 48 G C 0.908 175.763 174.900 -0.076 0.000 1.164 48 G CA 1.578 46.629 45.100 -0.081 0.000 0.768 48 G HN 0.751 nan 8.290 nan 0.000 0.560 49 D N -2.789 117.543 120.400 -0.114 0.000 2.539 49 D HA 0.147 4.787 4.640 -0.000 0.000 0.232 49 D C 1.102 177.348 176.300 -0.091 0.000 1.256 49 D CA -0.477 53.480 54.000 -0.072 0.000 0.810 49 D CB -0.116 40.656 40.800 -0.047 0.000 1.090 49 D HN 0.345 nan 8.370 nan 0.000 0.519 50 R N -0.397 119.971 120.500 -0.221 0.000 3.954 50 R HA -0.157 4.183 4.340 -0.000 0.000 0.422 50 R C 0.197 176.425 176.300 -0.120 0.000 1.091 50 R CA 1.007 56.989 56.100 -0.196 0.000 1.168 50 R CB -2.790 27.557 30.300 0.079 0.000 1.752 50 R HN 0.471 nan 8.270 nan 0.000 0.547 51 S N -0.371 115.241 115.700 -0.147 0.000 2.655 51 S HA 0.569 5.039 4.470 -0.000 0.000 0.265 51 S C 0.259 174.847 174.600 -0.020 0.000 1.240 51 S CA -0.240 57.953 58.200 -0.011 0.000 0.986 51 S CB 2.084 65.294 63.200 0.017 0.000 0.985 51 S HN 0.123 nan 8.310 nan 0.000 0.562 52 T N 1.439 116.048 114.554 0.091 0.000 2.991 52 T HA 0.406 4.756 4.350 -0.000 0.000 0.303 52 T C -1.710 172.976 174.700 -0.023 0.000 1.015 52 T CA -0.680 61.425 62.100 0.009 0.000 1.007 52 T CB 1.285 70.159 68.868 0.010 0.000 1.034 52 T HN 0.615 nan 8.240 nan 0.000 0.446 53 D N 2.072 122.414 120.400 -0.096 0.000 2.177 53 D HA 0.403 5.043 4.640 -0.000 0.000 0.247 53 D C -0.808 175.422 176.300 -0.116 0.000 1.063 53 D CA 0.004 54.034 54.000 0.049 0.000 0.867 53 D CB 1.297 42.164 40.800 0.111 0.000 1.168 53 D HN 0.410 nan 8.370 nan 0.000 0.445 54 Y N 0.065 120.465 120.300 0.167 0.000 2.446 54 Y HA 0.471 5.021 4.550 -0.000 0.000 0.345 54 Y C 1.163 177.141 175.900 0.130 0.000 0.984 54 Y CA -0.433 57.747 58.100 0.134 0.000 1.058 54 Y CB 2.007 40.541 38.460 0.123 0.000 1.220 54 Y HN 0.640 nan 8.280 nan 0.000 0.455 55 G N 1.946 110.886 108.800 0.234 0.000 2.641 55 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.254 55 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.254 55 G C 0.814 175.744 174.900 0.050 0.000 1.315 55 G CA 0.221 45.404 45.100 0.138 0.000 0.907 55 G HN 0.871 nan 8.290 nan 0.000 0.572 56 I N -0.949 119.585 120.570 -0.060 0.000 2.454 56 I HA -0.009 4.160 4.170 -0.000 0.000 0.254 56 I C 1.789 177.644 176.117 -0.437 0.000 1.156 56 I CA 1.555 62.686 61.300 -0.281 0.000 1.433 56 I CB -0.118 37.627 38.000 -0.425 0.000 1.082 56 I HN 0.351 nan 8.210 nan 0.000 0.432 57 F N 0.804 120.763 119.950 0.015 0.000 2.639 57 F HA 0.215 4.741 4.527 -0.000 0.000 0.302 57 F C 0.707 176.588 175.800 0.135 0.000 1.097 57 F CA -0.532 57.452 58.000 -0.026 0.000 1.294 57 F CB -0.202 38.756 39.000 -0.070 0.000 1.027 57 F HN -0.027 nan 8.300 nan 0.000 0.550 58 Q N 1.319 121.289 119.800 0.282 0.000 2.417 58 Q HA -0.215 4.125 4.340 -0.000 0.000 0.350 58 Q C -0.092 176.187 176.000 0.465 0.000 1.364 58 Q CA 0.537 56.533 55.803 0.322 0.000 1.024 58 Q CB -1.490 27.403 28.738 0.259 0.000 1.235 58 Q HN 0.260 nan 8.270 nan 0.000 0.388 59 I N 0.974 121.816 120.570 0.453 0.000 2.618 59 I HA 0.007 4.177 4.170 -0.000 0.000 0.284 59 I C 1.300 177.682 176.117 0.442 0.000 1.146 59 I CA 0.092 61.644 61.300 0.420 0.000 1.425 59 I CB 0.071 38.268 38.000 0.330 0.000 1.383 59 I HN 0.229 nan 8.210 nan 0.000 0.562 60 N N 3.750 122.726 118.700 0.460 0.000 2.518 60 N HA 0.060 4.800 4.740 -0.000 0.000 0.283 60 N C 0.891 176.647 175.510 0.409 0.000 1.119 60 N CA -0.047 53.245 53.050 0.404 0.000 0.983 60 N CB 1.391 40.057 38.487 0.298 0.000 1.139 60 N HN 0.616 nan 8.380 nan 0.000 0.465 61 S N 3.163 119.068 115.700 0.342 0.000 2.489 61 S HA -0.045 4.425 4.470 -0.000 0.000 0.228 61 S C 1.722 176.409 174.600 0.144 0.000 0.995 61 S CA 0.216 58.575 58.200 0.265 0.000 0.934 61 S CB -0.019 63.369 63.200 0.313 0.000 0.771 61 S HN 0.705 nan 8.310 nan 0.000 0.522 62 R N -0.480 120.092 120.500 0.121 0.000 2.152 62 R HA -0.051 4.289 4.340 -0.000 0.000 0.232 62 R C 1.582 177.885 176.300 0.005 0.000 1.117 62 R CA 1.477 57.611 56.100 0.056 0.000 0.981 62 R CB -0.150 30.180 30.300 0.049 0.000 0.870 62 R HN 0.634 nan 8.270 nan 0.000 0.451 63 Y N -3.064 117.115 120.300 -0.202 0.000 2.460 63 Y HA 0.120 4.670 4.550 -0.000 0.000 0.276 63 Y C 0.453 176.051 175.900 -0.504 0.000 1.119 63 Y CA -0.522 57.297 58.100 -0.468 0.000 1.181 63 Y CB 0.431 38.431 38.460 -0.767 0.000 1.304 63 Y HN -0.006 nan 8.280 nan 0.000 0.536 64 W N 0.158 121.548 121.300 0.150 0.000 2.993 64 W HA 0.318 4.978 4.660 0.000 0.000 0.290 64 W C 0.471 177.006 176.519 0.027 0.000 1.203 64 W CA 0.275 57.684 57.345 0.106 0.000 1.582 64 W CB 0.588 30.137 29.460 0.148 0.000 1.033 64 W HN 0.081 nan 8.180 nan 0.000 0.594 65 c N -1.285 117.427 118.600 0.188 0.000 3.340 65 c HA 0.630 5.200 4.570 -0.000 0.000 0.333 65 c C -0.790 173.300 174.090 -0.000 0.000 1.464 65 c CA -1.224 55.143 56.329 0.063 0.000 1.337 65 c CB 1.150 43.665 42.510 0.008 0.000 1.740 65 c HN 0.091 nan 8.230 nan 0.000 0.450 66 N N 0.753 119.428 118.700 -0.042 0.000 2.417 66 N HA 0.480 5.220 4.740 -0.000 0.000 0.274 66 N C -0.503 174.969 175.510 -0.062 0.000 0.987 66 N CA -0.133 52.894 53.050 -0.039 0.000 0.912 66 N CB 1.360 39.831 38.487 -0.027 0.000 1.177 66 N HN 0.915 nan 8.380 nan 0.000 0.490 67 D N 1.976 122.362 120.400 -0.024 0.000 2.513 67 D HA 0.243 4.883 4.640 -0.000 0.000 0.222 67 D C 1.015 177.336 176.300 0.035 0.000 1.210 67 D CA 0.175 54.174 54.000 -0.001 0.000 0.825 67 D CB -0.261 40.574 40.800 0.058 0.000 1.037 67 D HN 0.695 nan 8.370 nan 0.000 0.506 68 G N 0.472 109.287 108.800 0.025 0.000 2.199 68 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.254 68 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.254 68 G C 1.058 175.980 174.900 0.037 0.000 0.982 68 G CA 0.649 45.765 45.100 0.026 0.000 0.632 68 G HN 0.439 nan 8.290 nan 0.000 0.529 69 K N -0.227 120.206 120.400 0.054 0.000 2.118 69 K HA 0.078 4.397 4.320 -0.000 0.000 0.214 69 K C 0.862 177.492 176.600 0.050 0.000 1.023 69 K CA 0.233 56.558 56.287 0.063 0.000 0.948 69 K CB -0.173 32.385 32.500 0.096 0.000 0.851 69 K HN 0.192 nan 8.250 nan 0.000 0.455 70 N N 2.755 121.487 118.700 0.053 0.000 2.431 70 N HA 0.021 4.761 4.740 -0.000 0.000 0.265 70 N C -2.015 173.506 175.510 0.018 0.000 1.184 70 N CA -1.447 51.625 53.050 0.036 0.000 0.943 70 N CB 1.093 39.602 38.487 0.038 0.000 1.080 70 N HN -0.002 nan 8.380 nan 0.000 0.477 71 P HA 0.089 nan 4.420 nan 0.000 0.237 71 P C 0.626 177.921 177.300 -0.007 0.000 1.178 71 P CA 0.513 63.615 63.100 0.002 0.000 0.766 71 P CB 0.166 31.869 31.700 0.005 0.000 0.876 72 G N -0.901 107.895 108.800 -0.007 0.000 3.502 72 G HA2 0.442 4.402 3.960 -0.000 0.000 0.267 72 G HA3 0.442 4.402 3.960 -0.000 0.000 0.267 72 G C 0.483 175.365 174.900 -0.029 0.000 1.090 72 G CA 0.137 45.226 45.100 -0.017 0.000 0.795 72 G HN 0.414 nan 8.290 nan 0.000 0.535 73 A N -0.677 122.124 122.820 -0.032 0.000 2.272 73 A HA 0.660 4.980 4.320 -0.000 0.000 0.275 73 A C 0.959 178.471 177.584 -0.121 0.000 1.096 73 A CA -0.235 51.768 52.037 -0.056 0.000 0.822 73 A CB 1.374 20.360 19.000 -0.024 0.000 1.088 73 A HN 0.231 nan 8.150 nan 0.000 0.495 74 V N 0.503 120.279 119.914 -0.229 0.000 3.570 74 V HA 0.075 4.195 4.120 -0.000 0.000 0.257 74 V C 0.839 176.762 176.094 -0.285 0.000 1.272 74 V CA 0.973 63.076 62.300 -0.328 0.000 1.079 74 V CB -0.714 30.732 31.823 -0.629 0.000 0.829 74 V HN 1.056 nan 8.190 nan 0.000 0.454 75 N N 0.379 118.942 118.700 -0.228 0.000 2.754 75 N HA -0.247 4.493 4.740 -0.000 0.000 0.248 75 N C 0.877 176.349 175.510 -0.062 0.000 1.093 75 N CA 0.907 53.900 53.050 -0.094 0.000 0.699 75 N CB -1.068 37.397 38.487 -0.037 0.000 1.016 75 N HN 0.520 nan 8.380 nan 0.000 0.552 76 A N -0.921 121.789 122.820 -0.183 0.000 2.084 76 A HA -0.158 4.161 4.320 -0.000 0.000 0.221 76 A C 2.245 180.009 177.584 0.300 0.000 1.161 76 A CA 1.600 53.644 52.037 0.011 0.000 0.653 76 A CB -0.553 18.453 19.000 0.010 0.000 0.802 76 A HN 0.657 nan 8.150 nan 0.000 0.457 77 c N -0.855 117.936 118.600 0.318 0.000 2.673 77 c HA 0.264 4.834 4.570 -0.000 0.000 0.274 77 c C 0.808 174.776 174.090 -0.204 0.000 1.276 77 c CA 0.144 56.592 56.329 0.199 0.000 1.701 77 c CB -2.259 40.308 42.510 0.095 0.000 1.836 77 c HN 0.996 nan 8.230 nan 0.000 0.596 78 H N -0.434 118.669 119.070 0.055 0.000 2.496 78 H HA -0.059 4.497 4.556 -0.000 0.000 0.323 78 H C -0.898 174.441 175.328 0.018 0.000 1.054 78 H CA 0.770 56.831 56.048 0.022 0.000 1.095 78 H CB -2.217 27.555 29.762 0.017 0.000 1.595 78 H HN 0.397 nan 8.280 nan 0.000 0.388 79 L N -2.097 119.052 121.223 -0.122 0.000 2.506 79 L HA 0.681 5.021 4.340 -0.000 0.000 0.257 79 L C 0.118 176.947 176.870 -0.069 0.000 0.964 79 L CA -0.906 53.871 54.840 -0.105 0.000 0.836 79 L CB 1.305 43.279 42.059 -0.142 0.000 1.384 79 L HN 0.307 nan 8.230 nan 0.000 0.410 80 S N -0.080 115.582 115.700 -0.063 0.000 2.558 80 S HA 0.094 4.564 4.470 -0.000 0.000 0.288 80 S C 1.334 175.849 174.600 -0.141 0.000 1.318 80 S CA 0.044 58.195 58.200 -0.081 0.000 1.056 80 S CB 0.475 63.640 63.200 -0.057 0.000 0.853 80 S HN 0.791 nan 8.310 nan 0.000 0.505 81 c N 3.434 121.883 118.600 -0.251 0.000 2.411 81 c HA -0.076 4.494 4.570 -0.000 0.000 0.279 81 c C 3.065 176.945 174.090 -0.350 0.000 1.288 81 c CA 1.172 57.201 56.329 -0.499 0.000 1.764 81 c CB -2.077 39.735 42.510 -1.162 0.000 1.974 81 c HN 1.050 nan 8.230 nan 0.000 0.498 82 S N 1.719 117.298 115.700 -0.202 0.000 2.419 82 S HA -0.090 4.380 4.470 -0.000 0.000 0.233 82 S C 1.763 176.344 174.600 -0.031 0.000 1.016 82 S CA 1.332 59.494 58.200 -0.063 0.000 0.974 82 S CB -0.454 62.737 63.200 -0.015 0.000 0.786 82 S HN 0.636 nan 8.310 nan 0.000 0.492 83 A N 0.770 123.560 122.820 -0.050 0.000 2.239 83 A HA 0.396 4.715 4.320 -0.000 0.000 0.209 83 A C 1.855 179.439 177.584 -0.001 0.000 1.171 83 A CA 0.383 52.407 52.037 -0.022 0.000 0.768 83 A CB -0.636 18.343 19.000 -0.034 0.000 0.790 83 A HN 0.608 nan 8.150 nan 0.000 0.478 84 L N -1.153 120.074 121.223 0.007 0.000 2.585 84 L HA 0.191 4.530 4.340 -0.000 0.000 0.226 84 L C 0.768 177.702 176.870 0.105 0.000 1.113 84 L CA 0.164 55.044 54.840 0.066 0.000 0.876 84 L CB 0.072 42.190 42.059 0.098 0.000 1.072 84 L HN 0.341 nan 8.230 nan 0.000 0.468 85 L N 0.018 121.299 121.223 0.097 0.000 2.912 85 L HA 0.206 4.546 4.340 -0.000 0.000 0.240 85 L C 0.180 177.089 176.870 0.065 0.000 1.262 85 L CA -0.088 54.814 54.840 0.103 0.000 1.058 85 L CB -0.064 42.071 42.059 0.126 0.000 1.383 85 L HN 0.192 nan 8.230 nan 0.000 0.512 86 Q N -0.583 119.250 119.800 0.055 0.000 2.418 86 Q HA 0.235 4.575 4.340 -0.000 0.000 0.276 86 Q C 0.351 176.379 176.000 0.047 0.000 1.081 86 Q CA -0.396 55.430 55.803 0.038 0.000 0.864 86 Q CB 1.682 30.435 28.738 0.025 0.000 1.384 86 Q HN 0.008 nan 8.270 nan 0.000 0.467 87 D N -0.192 120.221 120.400 0.021 0.000 2.123 87 D HA -0.086 4.554 4.640 -0.000 0.000 0.200 87 D C -0.009 176.320 176.300 0.048 0.000 0.976 87 D CA 0.762 54.762 54.000 -0.001 0.000 0.831 87 D CB -0.104 40.665 40.800 -0.052 0.000 0.974 87 D HN 0.471 nan 8.370 nan 0.000 0.469 88 N N 1.457 120.179 118.700 0.037 0.000 2.475 88 N HA -0.007 4.733 4.740 -0.000 0.000 0.267 88 N C 0.471 176.023 175.510 0.071 0.000 1.169 88 N CA -0.016 53.068 53.050 0.056 0.000 0.947 88 N CB 0.792 39.293 38.487 0.023 0.000 1.061 88 N HN 0.103 nan 8.380 nan 0.000 0.466 89 I N 0.807 121.430 120.570 0.088 0.000 3.856 89 I HA 0.336 4.506 4.170 -0.000 0.000 0.333 89 I C 1.269 177.388 176.117 0.002 0.000 1.525 89 I CA -0.656 60.675 61.300 0.050 0.000 1.173 89 I CB 0.246 38.269 38.000 0.038 0.000 1.175 89 I HN 0.353 nan 8.210 nan 0.000 0.424 90 A N 1.161 123.978 122.820 -0.005 0.000 1.930 90 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 90 A C 1.878 179.435 177.584 -0.046 0.000 1.175 90 A CA 1.689 53.705 52.037 -0.036 0.000 0.627 90 A CB -0.349 18.634 19.000 -0.028 0.000 0.815 90 A HN 0.463 nan 8.150 nan 0.000 0.443 91 D N 0.205 120.589 120.400 -0.028 0.000 2.097 91 D HA -0.026 4.614 4.640 -0.000 0.000 0.197 91 D C 2.322 178.604 176.300 -0.030 0.000 0.984 91 D CA 1.438 55.414 54.000 -0.040 0.000 0.826 91 D CB -0.548 40.231 40.800 -0.035 0.000 0.973 91 D HN 0.371 nan 8.370 nan 0.000 0.460 92 A N 0.825 123.653 122.820 0.013 0.000 1.896 92 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 92 A C 2.568 180.161 177.584 0.014 0.000 1.206 92 A CA 1.920 54.001 52.037 0.073 0.000 0.647 92 A CB -0.974 18.101 19.000 0.126 0.000 0.828 92 A HN 0.177 nan 8.150 nan 0.000 0.455 93 V N -0.536 119.347 119.914 -0.053 0.000 2.358 93 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 93 V C 3.060 178.982 176.094 -0.288 0.000 1.047 93 V CA 1.866 64.030 62.300 -0.226 0.000 1.035 93 V CB -1.153 30.528 31.823 -0.237 0.000 0.658 93 V HN 0.665 nan 8.190 nan 0.000 0.452 94 A N -1.067 121.641 122.820 -0.186 0.000 1.908 94 A HA -0.320 4.000 4.320 -0.000 0.000 0.218 94 A C 2.418 179.919 177.584 -0.138 0.000 1.181 94 A CA 2.281 54.221 52.037 -0.161 0.000 0.627 94 A CB -1.238 17.706 19.000 -0.093 0.000 0.818 94 A HN 0.623 nan 8.150 nan 0.000 0.445 95 c N -0.761 117.771 118.600 -0.113 0.000 2.435 95 c HA 0.217 4.787 4.570 -0.000 0.000 0.279 95 c C 3.084 177.074 174.090 -0.168 0.000 1.321 95 c CA 0.927 57.199 56.329 -0.095 0.000 1.752 95 c CB -1.351 41.133 42.510 -0.043 0.000 1.959 95 c HN 0.670 nan 8.230 nan 0.000 0.500 96 A N 0.053 122.753 122.820 -0.199 0.000 2.070 96 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 96 A C 2.190 179.682 177.584 -0.153 0.000 1.159 96 A CA 1.588 53.483 52.037 -0.236 0.000 0.656 96 A CB -0.452 18.133 19.000 -0.692 0.000 0.800 96 A HN 0.776 nan 8.150 nan 0.000 0.453 97 K N -0.960 119.298 120.400 -0.236 0.000 2.186 97 K HA -0.027 4.293 4.320 -0.000 0.000 0.202 97 K C 2.237 178.881 176.600 0.073 0.000 1.052 97 K CA 1.060 57.241 56.287 -0.176 0.000 0.965 97 K CB -0.037 32.112 32.500 -0.584 0.000 0.746 97 K HN 0.448 nan 8.250 nan 0.000 0.457 98 R N 1.126 121.615 120.500 -0.018 0.000 2.066 98 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 98 R C 1.874 178.138 176.300 -0.061 0.000 1.131 98 R CA 1.205 57.329 56.100 0.040 0.000 0.955 98 R CB -0.518 29.832 30.300 0.082 0.000 0.851 98 R HN -0.096 nan 8.270 nan 0.000 0.432 99 V N 0.992 120.680 119.914 -0.377 0.000 2.295 99 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 99 V C 2.160 178.149 176.094 -0.175 0.000 1.049 99 V CA 1.844 63.765 62.300 -0.632 0.000 1.024 99 V CB -0.331 30.933 31.823 -0.933 0.000 0.648 99 V HN 0.508 nan 8.190 nan 0.000 0.447 100 V N -1.713 118.216 119.914 0.025 0.000 3.541 100 V HA -0.005 4.115 4.120 -0.000 0.000 0.272 100 V C 2.019 178.176 176.094 0.105 0.000 1.215 100 V CA 1.219 63.576 62.300 0.096 0.000 1.176 100 V CB -1.164 30.777 31.823 0.198 0.000 0.854 100 V HN 0.415 nan 8.190 nan 0.000 0.496 101 R N -0.140 120.429 120.500 0.114 0.000 2.246 101 R HA 0.127 4.467 4.340 -0.000 0.000 0.199 101 R C 0.448 176.791 176.300 0.072 0.000 0.984 101 R CA 0.106 56.269 56.100 0.106 0.000 1.015 101 R CB 0.006 30.391 30.300 0.141 0.000 0.930 101 R HN 0.499 nan 8.270 nan 0.000 0.475 102 D N 0.634 121.082 120.400 0.080 0.000 2.378 102 D HA -0.014 4.626 4.640 -0.000 0.000 0.238 102 D C -1.284 175.024 176.300 0.012 0.000 1.180 102 D CA -1.502 52.538 54.000 0.066 0.000 0.895 102 D CB 0.900 41.752 40.800 0.086 0.000 1.192 102 D HN -0.042 nan 8.370 nan 0.000 0.438 103 P HA -0.179 nan 4.420 nan 0.000 0.217 103 P C 1.182 178.461 177.300 -0.035 0.000 1.150 103 P CA 1.146 64.236 63.100 -0.017 0.000 0.832 103 P CB 0.286 31.978 31.700 -0.014 0.000 0.787 104 Q N 0.045 119.821 119.800 -0.039 0.000 2.368 104 Q HA -0.031 4.308 4.340 -0.000 0.000 0.210 104 Q C 1.290 177.237 176.000 -0.088 0.000 0.982 104 Q CA 1.115 56.887 55.803 -0.052 0.000 0.884 104 Q CB -0.781 27.927 28.738 -0.051 0.000 0.933 104 Q HN 0.224 nan 8.270 nan 0.000 0.460 105 G N 0.904 109.651 108.800 -0.089 0.000 2.614 105 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.303 105 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.303 105 G C 0.509 175.313 174.900 -0.161 0.000 1.270 105 G CA 0.218 45.241 45.100 -0.127 0.000 0.988 105 G HN 0.547 nan 8.290 nan 0.000 0.551 106 I N 1.574 121.950 120.570 -0.323 0.000 3.444 106 I HA 0.109 4.279 4.170 -0.000 0.000 0.287 106 I C 2.411 178.381 176.117 -0.245 0.000 1.302 106 I CA 0.716 61.827 61.300 -0.315 0.000 1.368 106 I CB -0.234 37.222 38.000 -0.906 0.000 1.048 106 I HN 0.445 nan 8.210 nan 0.000 0.487 107 R N 0.338 120.705 120.500 -0.222 0.000 2.313 107 R HA 0.097 4.437 4.340 -0.000 0.000 0.199 107 R C 2.156 178.519 176.300 0.104 0.000 0.958 107 R CA 0.682 56.823 56.100 0.069 0.000 1.047 107 R CB -0.093 30.259 30.300 0.086 0.000 0.955 107 R HN 0.369 nan 8.270 nan 0.000 0.481 108 A N 1.131 123.936 122.820 -0.026 0.000 1.933 108 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 108 A C 0.510 178.009 177.584 -0.141 0.000 1.175 108 A CA 0.528 52.472 52.037 -0.156 0.000 0.628 108 A CB -0.233 18.532 19.000 -0.391 0.000 0.814 108 A HN 0.284 nan 8.150 nan 0.000 0.444 109 W N 1.003 122.351 121.300 0.078 0.000 2.356 109 W HA 0.289 4.949 4.660 0.000 0.000 0.311 109 W C 1.510 178.130 176.519 0.168 0.000 1.328 109 W CA 0.088 57.514 57.345 0.135 0.000 1.251 109 W CB 0.564 30.123 29.460 0.167 0.000 1.280 109 W HN 0.289 nan 8.180 nan 0.000 0.524 110 V N 2.388 122.478 119.914 0.293 0.000 2.295 110 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 110 V C 2.056 178.247 176.094 0.162 0.000 1.049 110 V CA 2.274 64.689 62.300 0.190 0.000 1.024 110 V CB -1.330 30.564 31.823 0.118 0.000 0.648 110 V HN 0.561 nan 8.190 nan 0.000 0.447 111 A N -0.353 122.583 122.820 0.194 0.000 1.948 111 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 111 A C 1.938 179.569 177.584 0.077 0.000 1.177 111 A CA 2.176 54.272 52.037 0.099 0.000 0.636 111 A CB -1.328 17.778 19.000 0.176 0.000 0.815 111 A HN 0.892 nan 8.150 nan 0.000 0.449 112 W N 0.872 122.222 121.300 0.084 0.000 2.335 112 W HA -0.231 4.429 4.660 -0.000 0.000 0.311 112 W C 2.422 178.924 176.519 -0.029 0.000 1.213 112 W CA 2.190 59.546 57.345 0.018 0.000 1.274 112 W CB -0.131 29.371 29.460 0.070 0.000 1.148 112 W HN 0.313 nan 8.180 nan 0.000 0.498 113 R N -0.200 120.338 120.500 0.063 0.000 2.083 113 R HA -0.192 4.148 4.340 -0.000 0.000 0.237 113 R C 1.787 177.906 176.300 -0.301 0.000 1.137 113 R CA 1.748 57.740 56.100 -0.180 0.000 0.951 113 R CB -1.007 29.316 30.300 0.039 0.000 0.851 113 R HN 0.224 nan 8.270 nan 0.000 0.434 114 N N 0.074 118.631 118.700 -0.238 0.000 2.331 114 N HA -0.059 4.681 4.740 -0.000 0.000 0.180 114 N C 1.525 176.777 175.510 -0.430 0.000 1.019 114 N CA 0.962 53.847 53.050 -0.276 0.000 0.881 114 N CB 0.082 38.441 38.487 -0.214 0.000 0.972 114 N HN 0.206 nan 8.380 nan 0.000 0.435 115 R N -0.857 119.301 120.500 -0.570 0.000 2.221 115 R HA 0.306 4.646 4.340 -0.000 0.000 0.195 115 R C 1.420 177.377 176.300 -0.571 0.000 0.956 115 R CA 0.294 55.910 56.100 -0.807 0.000 1.064 115 R CB -0.177 29.158 30.300 -1.609 0.000 1.049 115 R HN 0.234 nan 8.270 nan 0.000 0.534 116 c N 0.258 118.456 118.600 -0.670 0.000 2.937 116 c HA 0.224 4.794 4.570 -0.000 0.000 0.426 116 c C 1.228 174.873 174.090 -0.741 0.000 1.321 116 c CA -0.517 55.447 56.329 -0.610 0.000 2.082 116 c CB 0.163 42.215 42.510 -0.764 0.000 2.834 116 c HN 0.375 nan 8.230 nan 0.000 0.593 117 Q N 2.435 121.543 119.800 -1.153 0.000 2.255 117 Q HA 0.003 4.343 4.340 -0.000 0.000 0.280 117 Q C -0.173 175.603 176.000 -0.373 0.000 1.068 117 Q CA 0.721 56.003 55.803 -0.868 0.000 0.911 117 Q CB 0.139 28.326 28.738 -0.917 0.000 1.157 117 Q HN 0.556 nan 8.270 nan 0.000 0.380 118 N N 2.141 120.723 118.700 -0.196 0.000 2.800 118 N HA -0.185 4.555 4.740 -0.000 0.000 0.250 118 N C -0.945 174.508 175.510 -0.094 0.000 1.078 118 N CA 1.192 54.182 53.050 -0.100 0.000 0.804 118 N CB -0.567 37.869 38.487 -0.085 0.000 1.135 118 N HN 0.629 nan 8.380 nan 0.000 0.565 119 R N 0.061 120.493 120.500 -0.114 0.000 2.893 119 R HA 0.327 4.666 4.340 -0.000 0.000 0.245 119 R C -0.301 175.992 176.300 -0.011 0.000 1.192 119 R CA -0.827 55.231 56.100 -0.070 0.000 1.077 119 R CB 0.605 30.841 30.300 -0.107 0.000 1.253 119 R HN -0.074 nan 8.270 nan 0.000 0.505 120 D N 1.239 121.645 120.400 0.009 0.000 2.363 120 D HA 0.036 4.676 4.640 -0.000 0.000 0.263 120 D C 0.658 177.005 176.300 0.079 0.000 1.258 120 D CA 0.043 54.055 54.000 0.020 0.000 0.907 120 D CB 1.044 41.832 40.800 -0.019 0.000 1.107 120 D HN 0.369 nan 8.370 nan 0.000 0.495 121 V N 1.942 121.926 119.914 0.116 0.000 3.612 121 V HA 0.181 4.301 4.120 -0.000 0.000 0.268 121 V C 2.036 178.243 176.094 0.188 0.000 1.365 121 V CA -0.049 62.415 62.300 0.273 0.000 1.044 121 V CB -0.255 31.763 31.823 0.326 0.000 0.820 121 V HN 0.365 nan 8.190 nan 0.000 0.444 122 R N 2.140 122.688 120.500 0.081 0.000 2.113 122 R HA -0.280 4.060 4.340 -0.000 0.000 0.244 122 R C 2.455 178.756 176.300 0.002 0.000 1.142 122 R CA 2.613 58.744 56.100 0.051 0.000 0.953 122 R CB -0.737 29.579 30.300 0.027 0.000 0.860 122 R HN 0.888 nan 8.270 nan 0.000 0.438 123 Q N 0.102 119.834 119.800 -0.114 0.000 2.156 123 Q HA -0.248 4.092 4.340 -0.000 0.000 0.211 123 Q C 1.422 177.306 176.000 -0.192 0.000 0.995 123 Q CA 2.105 57.777 55.803 -0.217 0.000 0.877 123 Q CB -0.756 27.745 28.738 -0.394 0.000 0.920 123 Q HN 0.470 nan 8.270 nan 0.000 0.416 124 Y N 0.974 121.330 120.300 0.094 0.000 2.571 124 Y HA 0.001 4.550 4.550 -0.000 0.000 0.294 124 Y C 2.077 178.024 175.900 0.079 0.000 1.141 124 Y CA 0.855 59.023 58.100 0.113 0.000 1.308 124 Y CB 0.208 38.767 38.460 0.165 0.000 1.002 124 Y HN 0.237 nan 8.280 nan 0.000 0.551 125 V N -3.930 116.072 119.914 0.147 0.000 3.556 125 V HA 0.176 4.296 4.120 -0.000 0.000 0.287 125 V C 0.426 176.552 176.094 0.053 0.000 1.422 125 V CA -0.509 61.852 62.300 0.101 0.000 1.038 125 V CB -0.452 31.433 31.823 0.104 0.000 0.850 125 V HN 0.044 nan 8.190 nan 0.000 0.437 126 Q N 1.877 121.697 119.800 0.033 0.000 2.286 126 Q HA 0.395 4.734 4.340 -0.000 0.000 0.290 126 Q C 1.360 177.369 176.000 0.015 0.000 1.049 126 Q CA 1.241 57.052 55.803 0.014 0.000 0.923 126 Q CB 0.479 29.213 28.738 -0.007 0.000 1.183 126 Q HN 0.870 nan 8.270 nan 0.000 0.383 127 G N 1.633 110.440 108.800 0.013 0.000 2.143 127 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.249 127 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.249 127 G C 0.506 175.413 174.900 0.011 0.000 0.981 127 G CA 0.145 45.251 45.100 0.010 0.000 0.665 127 G HN 0.723 nan 8.290 nan 0.000 0.528 128 c N 0.146 118.755 118.600 0.015 0.000 3.019 128 c HA 0.589 5.159 4.570 -0.000 0.000 0.295 128 c C 2.144 176.242 174.090 0.013 0.000 1.256 128 c CA 0.365 56.701 56.329 0.011 0.000 1.706 128 c CB -0.464 42.052 42.510 0.010 0.000 2.153 128 c HN 2.100 nan 8.230 nan 0.000 0.618 129 G N 2.134 110.945 108.800 0.018 0.000 2.370 129 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.293 129 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.293 129 G C -0.207 174.705 174.900 0.019 0.000 0.992 129 G CA 0.666 45.776 45.100 0.017 0.000 1.247 129 G HN 1.103 nan 8.290 nan 0.000 0.505 130 V N 0.000 119.930 119.914 0.026 0.000 2.409 130 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 130 V CA 0.000 62.317 62.300 0.029 0.000 1.235 130 V CB 0.000 31.841 31.823 0.030 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556