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 3dh2_1_B DATA FIRST_RESID 4 DATA SEQUENCE ALADVcRTKL PSQAQDTLAL IAKNGPYPYN RDGVVFENRE SRLPKKGNGY DATA SEQUENCE YHEFTVVTPG SNDRGTRRVV TGGYGEQYWS PDHYATFQEI DPRc 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.626 177.584 0.070 0.000 1.274 4 A CA 0.000 52.069 52.037 0.054 0.000 0.836 4 A CB 0.000 19.026 19.000 0.043 0.000 0.831 5 L N 1.790 123.069 121.223 0.092 0.000 2.408 5 L HA 0.816 5.156 4.340 -0.000 0.000 0.268 5 L C 0.721 177.667 176.870 0.127 0.000 0.986 5 L CA 0.110 55.025 54.840 0.125 0.000 0.820 5 L CB 1.990 44.154 42.059 0.176 0.000 1.303 5 L HN 1.216 nan 8.230 nan 0.000 0.411 6 A N 1.911 124.810 122.820 0.132 0.000 2.448 6 A HA 0.431 4.750 4.320 -0.000 0.000 0.239 6 A C -0.724 176.947 177.584 0.144 0.000 1.080 6 A CA 0.143 52.253 52.037 0.122 0.000 0.779 6 A CB -0.032 19.038 19.000 0.118 0.000 1.026 6 A HN 0.756 nan 8.150 nan 0.000 0.499 7 D N -1.428 119.040 120.400 0.115 0.000 2.575 7 D HA 0.566 5.206 4.640 -0.000 0.000 0.236 7 D C -1.161 175.193 176.300 0.090 0.000 1.075 7 D CA -0.161 53.902 54.000 0.105 0.000 0.860 7 D CB 2.185 43.031 40.800 0.075 0.000 1.475 7 D HN 0.416 nan 8.370 nan 0.000 0.474 8 V N 1.179 121.140 119.914 0.079 0.000 2.971 8 V HA 0.387 4.506 4.120 -0.000 0.000 0.309 8 V C -1.015 175.081 176.094 0.003 0.000 1.130 8 V CA -0.604 61.723 62.300 0.044 0.000 0.964 8 V CB 1.705 33.562 31.823 0.058 0.000 1.029 8 V HN 0.826 nan 8.190 nan 0.000 0.427 9 c N 5.764 124.353 118.600 -0.018 0.000 2.585 9 c HA 0.306 4.876 4.570 -0.000 0.000 0.406 9 c C 2.015 176.065 174.090 -0.066 0.000 1.312 9 c CA -0.320 55.989 56.329 -0.034 0.000 1.924 9 c CB 0.426 42.918 42.510 -0.029 0.000 2.578 9 c HN 1.026 nan 8.230 nan 0.000 0.580 10 R N 1.849 122.310 120.500 -0.065 0.000 2.133 10 R HA -0.161 4.179 4.340 -0.000 0.000 0.247 10 R C 2.181 178.421 176.300 -0.100 0.000 1.151 10 R CA 2.588 58.636 56.100 -0.087 0.000 0.971 10 R CB -0.873 29.388 30.300 -0.064 0.000 0.866 10 R HN 0.965 nan 8.270 nan 0.000 0.447 11 T N -1.776 112.734 114.554 -0.075 0.000 3.007 11 T HA 0.004 4.354 4.350 -0.000 0.000 0.270 11 T C 1.354 176.003 174.700 -0.084 0.000 1.107 11 T CA 0.821 62.878 62.100 -0.070 0.000 1.118 11 T CB 0.020 68.859 68.868 -0.048 0.000 0.889 11 T HN 0.245 nan 8.240 nan 0.000 0.506 12 K N 0.605 120.947 120.400 -0.097 0.000 2.372 12 K HA 0.345 4.665 4.320 -0.000 0.000 0.200 12 K C 0.186 176.682 176.600 -0.173 0.000 1.022 12 K CA -0.165 56.061 56.287 -0.102 0.000 1.125 12 K CB 0.265 32.724 32.500 -0.067 0.000 0.855 12 K HN 0.414 nan 8.250 nan 0.000 0.524 13 L N 2.552 123.625 121.223 -0.249 0.000 2.395 13 L HA 0.211 4.551 4.340 -0.000 0.000 0.269 13 L C -2.163 174.499 176.870 -0.346 0.000 1.133 13 L CA -2.156 52.417 54.840 -0.446 0.000 0.812 13 L CB 0.222 41.951 42.059 -0.550 0.000 1.125 13 L HN -0.200 nan 8.230 nan 0.000 0.452 14 P HA -0.059 nan 4.420 nan 0.000 0.265 14 P C 0.536 177.733 177.300 -0.171 0.000 1.187 14 P CA 0.052 63.028 63.100 -0.207 0.000 0.766 14 P CB 0.598 32.212 31.700 -0.144 0.000 0.820 15 S N 1.881 117.526 115.700 -0.092 0.000 2.419 15 S HA -0.280 4.190 4.470 -0.000 0.000 0.235 15 S C 1.512 176.085 174.600 -0.045 0.000 1.019 15 S CA 1.344 59.504 58.200 -0.066 0.000 0.982 15 S CB -0.753 62.424 63.200 -0.038 0.000 0.789 15 S HN 0.370 nan 8.310 nan 0.000 0.490 16 Q N 1.747 121.533 119.800 -0.024 0.000 2.119 16 Q HA 0.257 4.597 4.340 -0.000 0.000 0.201 16 Q C 2.555 178.571 176.000 0.026 0.000 0.972 16 Q CA 1.566 57.382 55.803 0.023 0.000 0.847 16 Q CB -0.893 27.883 28.738 0.063 0.000 0.903 16 Q HN 0.741 nan 8.270 nan 0.000 0.433 17 A N 0.757 123.551 122.820 -0.043 0.000 1.902 17 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 17 A C 1.999 179.547 177.584 -0.061 0.000 1.181 17 A CA 1.605 53.601 52.037 -0.069 0.000 0.623 17 A CB -0.486 18.250 19.000 -0.441 0.000 0.818 17 A HN 0.419 nan 8.150 nan 0.000 0.443 18 Q N -0.337 119.406 119.800 -0.096 0.000 2.119 18 Q HA -0.172 4.168 4.340 -0.000 0.000 0.201 18 Q C 1.445 177.430 176.000 -0.024 0.000 0.972 18 Q CA 1.293 57.056 55.803 -0.067 0.000 0.847 18 Q CB -0.321 28.370 28.738 -0.078 0.000 0.903 18 Q HN 0.599 nan 8.270 nan 0.000 0.433 19 D N 0.404 120.801 120.400 -0.005 0.000 2.104 19 D HA -0.139 4.501 4.640 -0.000 0.000 0.194 19 D C 1.894 178.221 176.300 0.045 0.000 0.994 19 D CA 1.621 55.633 54.000 0.020 0.000 0.830 19 D CB -0.408 40.414 40.800 0.036 0.000 0.959 19 D HN 0.186 nan 8.370 nan 0.000 0.452 20 T N 1.448 116.044 114.554 0.071 0.000 2.708 20 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 20 T C 2.247 176.974 174.700 0.045 0.000 1.037 20 T CA 0.557 62.723 62.100 0.109 0.000 1.146 20 T CB -0.337 68.625 68.868 0.157 0.000 0.865 20 T HN 0.129 nan 8.240 nan 0.000 0.435 21 L N 0.842 122.072 121.223 0.013 0.000 2.043 21 L HA -0.164 4.175 4.340 -0.000 0.000 0.212 21 L C 3.033 179.884 176.870 -0.032 0.000 1.075 21 L CA 1.430 56.254 54.840 -0.028 0.000 0.752 21 L CB -0.759 41.283 42.059 -0.029 0.000 0.891 21 L HN 0.255 nan 8.230 nan 0.000 0.432 22 A N -0.111 122.700 122.820 -0.016 0.000 1.969 22 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 22 A C 2.263 179.835 177.584 -0.020 0.000 1.169 22 A CA 1.152 53.177 52.037 -0.020 0.000 0.635 22 A CB -0.504 18.486 19.000 -0.016 0.000 0.810 22 A HN 0.365 nan 8.150 nan 0.000 0.445 23 L N -0.735 120.493 121.223 0.009 0.000 2.093 23 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 23 L C 2.412 179.296 176.870 0.024 0.000 1.085 23 L CA 0.966 55.811 54.840 0.008 0.000 0.755 23 L CB -0.481 41.648 42.059 0.117 0.000 0.904 23 L HN 0.368 nan 8.230 nan 0.000 0.435 24 I N 0.186 120.769 120.570 0.021 0.000 2.127 24 I HA -0.300 3.870 4.170 -0.000 0.000 0.241 24 I C 2.754 178.837 176.117 -0.056 0.000 1.075 24 I CA 1.357 62.601 61.300 -0.093 0.000 1.334 24 I CB -0.455 37.335 38.000 -0.351 0.000 1.040 24 I HN 0.186 nan 8.210 nan 0.000 0.405 25 A N 0.364 123.150 122.820 -0.056 0.000 2.076 25 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 25 A C 2.073 179.634 177.584 -0.039 0.000 1.160 25 A CA 1.468 53.480 52.037 -0.043 0.000 0.653 25 A CB -0.400 18.577 19.000 -0.038 0.000 0.801 25 A HN 0.407 nan 8.150 nan 0.000 0.455 26 K N -1.020 119.348 120.400 -0.053 0.000 2.374 26 K HA 0.067 4.387 4.320 -0.000 0.000 0.196 26 K C 0.137 176.685 176.600 -0.087 0.000 1.023 26 K CA 0.132 56.378 56.287 -0.068 0.000 1.103 26 K CB 0.051 32.499 32.500 -0.086 0.000 0.848 26 K HN 0.400 nan 8.250 nan 0.000 0.528 27 N N 1.632 120.297 118.700 -0.058 0.000 2.689 27 N HA -0.235 4.505 4.740 -0.000 0.000 0.263 27 N C 0.029 175.349 175.510 -0.316 0.000 0.987 27 N CA 1.071 54.099 53.050 -0.038 0.000 0.782 27 N CB -1.083 37.422 38.487 0.031 0.000 0.903 27 N HN 0.583 nan 8.380 nan 0.000 0.547 28 G N -0.895 107.508 108.800 -0.661 0.000 2.584 28 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.229 28 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.229 28 G C -2.486 172.160 174.900 -0.422 0.000 1.320 28 G CA -0.443 44.043 45.100 -1.024 0.000 0.891 28 G HN 0.442 nan 8.290 nan 0.000 0.573 29 P HA 0.420 nan 4.420 nan 0.000 0.268 29 P C -0.566 176.539 177.300 -0.326 0.000 1.208 29 P CA 0.222 63.145 63.100 -0.294 0.000 0.777 29 P CB 0.129 31.762 31.700 -0.112 0.000 0.875 30 Y N 1.591 121.950 120.300 0.099 0.000 2.419 30 Y HA 0.305 4.855 4.550 -0.000 0.000 0.328 30 Y C -0.977 174.988 175.900 0.109 0.000 1.162 30 Y CA -1.980 56.208 58.100 0.147 0.000 1.174 30 Y CB 0.391 38.989 38.460 0.230 0.000 1.228 30 Y HN 0.384 nan 8.280 nan 0.000 0.473 31 P HA -0.020 nan 4.420 nan 0.000 0.237 31 P C -1.147 176.044 177.300 -0.181 0.000 1.178 31 P CA 1.138 64.279 63.100 0.069 0.000 0.766 31 P CB 0.188 31.974 31.700 0.144 0.000 0.876 32 Y N -1.618 118.781 120.300 0.165 0.000 2.492 32 Y HA 0.257 4.807 4.550 -0.000 0.000 0.346 32 Y C 1.352 177.319 175.900 0.112 0.000 0.997 32 Y CA -0.936 57.233 58.100 0.115 0.000 1.025 32 Y CB 1.197 39.714 38.460 0.095 0.000 1.263 32 Y HN -0.385 nan 8.280 nan 0.000 0.454 33 N N 1.039 119.862 118.700 0.204 0.000 2.244 33 N HA -0.103 4.637 4.740 -0.000 0.000 0.183 33 N C 1.325 176.910 175.510 0.125 0.000 1.016 33 N CA 1.429 54.566 53.050 0.145 0.000 0.866 33 N CB 0.164 38.711 38.487 0.099 0.000 0.980 33 N HN 0.627 nan 8.380 nan 0.000 0.430 34 R N 0.057 120.650 120.500 0.155 0.000 2.237 34 R HA -0.019 4.321 4.340 -0.000 0.000 0.219 34 R C -0.409 175.883 176.300 -0.014 0.000 1.080 34 R CA 0.418 56.562 56.100 0.073 0.000 0.995 34 R CB -0.209 30.135 30.300 0.074 0.000 0.875 34 R HN 0.315 nan 8.270 nan 0.000 0.462 35 D N 0.108 120.514 120.400 0.010 0.000 2.458 35 D HA 0.059 4.699 4.640 -0.000 0.000 0.243 35 D C 1.182 177.188 176.300 -0.489 0.000 1.146 35 D CA 1.294 55.159 54.000 -0.225 0.000 0.877 35 D CB 0.968 41.727 40.800 -0.067 0.000 1.176 35 D HN 0.367 nan 8.370 nan 0.000 0.461 36 G N 1.125 109.282 108.800 -1.072 0.000 2.176 36 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.253 36 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.253 36 G C 0.492 175.233 174.900 -0.264 0.000 0.979 36 G CA 0.321 44.896 45.100 -0.876 0.000 0.641 36 G HN 0.751 nan 8.290 nan 0.000 0.530 37 V N -0.634 119.168 119.914 -0.186 0.000 2.715 37 V HA 0.658 4.778 4.120 -0.000 0.000 0.299 37 V C 1.363 177.459 176.094 0.002 0.000 1.054 37 V CA -0.589 61.695 62.300 -0.027 0.000 1.077 37 V CB 1.466 33.274 31.823 -0.025 0.000 0.972 37 V HN 0.819 nan 8.190 nan 0.000 0.484 38 V N 5.383 125.293 119.914 -0.007 0.000 2.678 38 V HA -0.084 4.036 4.120 -0.000 0.000 0.304 38 V C 0.172 176.220 176.094 -0.077 0.000 1.086 38 V CA 0.831 63.025 62.300 -0.176 0.000 1.246 38 V CB -0.782 30.944 31.823 -0.162 0.000 0.861 38 V HN 0.845 nan 8.190 nan 0.000 0.491 39 F N 4.790 124.619 119.950 -0.201 0.000 2.405 39 F HA 0.335 4.862 4.527 -0.000 0.000 0.355 39 F C 1.186 176.902 175.800 -0.139 0.000 1.121 39 F CA -0.330 57.550 58.000 -0.200 0.000 1.112 39 F CB 1.076 39.960 39.000 -0.193 0.000 1.126 39 F HN 0.667 nan 8.300 nan 0.000 0.481 40 E N 2.720 122.446 120.200 -0.790 0.000 2.481 40 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 40 E C 0.347 176.585 176.600 -0.604 0.000 1.047 40 E CA 0.229 56.310 56.400 -0.531 0.000 0.867 40 E CB -0.082 29.384 29.700 -0.391 0.000 0.858 40 E HN 0.747 nan 8.360 nan 0.000 0.513 41 N N 1.176 119.152 118.700 -1.207 0.000 2.727 41 N HA -0.243 4.497 4.740 -0.000 0.000 0.249 41 N C 0.312 175.599 175.510 -0.372 0.000 1.048 41 N CA 0.430 53.069 53.050 -0.685 0.000 0.714 41 N CB -0.752 37.577 38.487 -0.264 0.000 0.959 41 N HN 0.184 nan 8.380 nan 0.000 0.544 42 R N -0.272 119.983 120.500 -0.408 0.000 2.152 42 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 42 R C 0.823 177.042 176.300 -0.135 0.000 1.117 42 R CA 1.597 57.560 56.100 -0.229 0.000 0.981 42 R CB -0.005 30.165 30.300 -0.217 0.000 0.870 42 R HN 0.435 nan 8.270 nan 0.000 0.451 43 E N -0.130 120.008 120.200 -0.103 0.000 2.502 43 E HA 0.051 4.401 4.350 -0.000 0.000 0.194 43 E C 0.245 176.832 176.600 -0.021 0.000 1.062 43 E CA 0.131 56.512 56.400 -0.032 0.000 0.867 43 E CB 0.408 30.123 29.700 0.025 0.000 0.888 43 E HN 0.017 nan 8.360 nan 0.000 0.510 44 S N -0.165 115.505 115.700 -0.051 0.000 3.473 44 S HA -0.302 4.168 4.470 -0.000 0.000 0.339 44 S C 1.069 175.650 174.600 -0.033 0.000 1.148 44 S CA 0.920 59.091 58.200 -0.048 0.000 0.969 44 S CB -1.169 62.010 63.200 -0.035 0.000 0.936 44 S HN 0.409 nan 8.310 nan 0.000 0.530 45 R N -0.389 120.113 120.500 0.003 0.000 2.280 45 R HA 0.219 4.559 4.340 -0.000 0.000 0.207 45 R C 0.648 176.891 176.300 -0.095 0.000 1.043 45 R CA 0.722 56.851 56.100 0.048 0.000 1.006 45 R CB 0.063 30.508 30.300 0.242 0.000 0.885 45 R HN 0.446 nan 8.270 nan 0.000 0.467 46 L N 0.505 121.555 121.223 -0.288 0.000 2.341 46 L HA 0.450 4.789 4.340 -0.000 0.000 0.267 46 L C -2.293 174.439 176.870 -0.230 0.000 1.009 46 L CA -2.802 51.730 54.840 -0.512 0.000 0.819 46 L CB 1.750 43.117 42.059 -1.153 0.000 1.323 46 L HN -0.277 nan 8.230 nan 0.000 0.425 47 P HA -0.094 nan 4.420 nan 0.000 0.264 47 P C -0.885 176.455 177.300 0.067 0.000 1.173 47 P CA 0.264 63.384 63.100 0.033 0.000 0.761 47 P CB 0.347 32.110 31.700 0.106 0.000 0.794 48 K N 3.960 124.364 120.400 0.005 0.000 2.312 48 K HA 0.200 4.519 4.320 -0.000 0.000 0.287 48 K C -0.013 176.544 176.600 -0.072 0.000 1.062 48 K CA -0.005 56.277 56.287 -0.008 0.000 0.934 48 K CB 0.408 32.892 32.500 -0.027 0.000 1.027 48 K HN 0.350 nan 8.250 nan 0.000 0.478 49 K N 0.827 121.175 120.400 -0.086 0.000 2.466 49 K HA 0.373 4.693 4.320 -0.000 0.000 0.260 49 K C -0.001 176.512 176.600 -0.145 0.000 1.011 49 K CA -0.900 55.228 56.287 -0.265 0.000 0.871 49 K CB 1.292 33.340 32.500 -0.754 0.000 1.404 49 K HN 0.734 nan 8.250 nan 0.000 0.450 50 G N 1.314 110.035 108.800 -0.130 0.000 2.614 50 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.239 50 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.239 50 G C 0.149 175.032 174.900 -0.029 0.000 1.240 50 G CA -0.257 44.812 45.100 -0.051 0.000 0.842 50 G HN 0.647 nan 8.290 nan 0.000 0.584 51 N N -0.172 118.511 118.700 -0.027 0.000 2.454 51 N HA 0.315 5.055 4.740 -0.000 0.000 0.254 51 N C 1.114 176.606 175.510 -0.029 0.000 1.228 51 N CA 0.637 53.666 53.050 -0.035 0.000 0.900 51 N CB 1.018 39.480 38.487 -0.042 0.000 1.089 51 N HN 1.524 nan 8.380 nan 0.000 0.449 52 G N 1.184 109.943 108.800 -0.067 0.000 2.176 52 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.253 52 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.253 52 G C 0.505 175.342 174.900 -0.106 0.000 0.979 52 G CA 0.523 45.562 45.100 -0.101 0.000 0.641 52 G HN 0.679 nan 8.290 nan 0.000 0.530 53 Y N 0.393 120.547 120.300 -0.244 0.000 2.145 53 Y HA 0.208 4.758 4.550 -0.000 0.000 0.286 53 Y C 1.418 177.100 175.900 -0.363 0.000 1.145 53 Y CA 1.783 59.667 58.100 -0.360 0.000 1.148 53 Y CB -0.062 38.035 38.460 -0.605 0.000 0.981 53 Y HN 0.374 nan 8.280 nan 0.000 0.507 54 Y N 0.633 120.965 120.300 0.053 0.000 2.308 54 Y HA 0.339 4.889 4.550 -0.000 0.000 0.329 54 Y C -0.159 175.594 175.900 -0.244 0.000 1.111 54 Y CA -0.703 57.429 58.100 0.053 0.000 1.179 54 Y CB 0.671 39.256 38.460 0.208 0.000 1.201 54 Y HN -0.019 nan 8.280 nan 0.000 0.483 55 H N 1.324 120.565 119.070 0.286 0.000 2.717 55 H HA 0.251 4.807 4.556 -0.000 0.000 0.366 55 H C -1.022 174.340 175.328 0.057 0.000 1.132 55 H CA -1.069 55.040 56.048 0.101 0.000 1.180 55 H CB 2.319 32.097 29.762 0.027 0.000 1.678 55 H HN 0.713 nan 8.280 nan 0.000 0.537 56 E N 1.687 121.856 120.200 -0.052 0.000 2.222 56 E HA 0.587 4.937 4.350 -0.000 0.000 0.272 56 E C -1.392 174.926 176.600 -0.471 0.000 0.982 56 E CA -0.540 55.834 56.400 -0.042 0.000 0.842 56 E CB 1.421 31.189 29.700 0.114 0.000 1.144 56 E HN 0.239 nan 8.360 nan 0.000 0.397 57 F N 0.142 120.142 119.950 0.083 0.000 2.588 57 F HA 0.368 4.895 4.527 -0.000 0.000 0.310 57 F C -0.259 175.572 175.800 0.051 0.000 1.082 57 F CA -1.008 57.001 58.000 0.015 0.000 0.929 57 F CB 2.612 41.606 39.000 -0.010 0.000 1.254 57 F HN 0.337 nan 8.300 nan 0.000 0.455 58 T N 2.468 117.135 114.554 0.188 0.000 2.884 58 T HA 0.432 4.782 4.350 -0.000 0.000 0.298 58 T C -0.273 174.530 174.700 0.170 0.000 0.998 58 T CA -0.416 61.736 62.100 0.086 0.000 1.124 58 T CB 0.927 69.770 68.868 -0.041 0.000 0.931 58 T HN 0.264 nan 8.240 nan 0.000 0.531 59 V N 4.302 124.302 119.914 0.143 0.000 2.394 59 V HA 0.232 4.352 4.120 -0.000 0.000 0.282 59 V C 0.467 176.642 176.094 0.136 0.000 1.031 59 V CA -0.846 61.569 62.300 0.192 0.000 0.881 59 V CB 1.525 33.552 31.823 0.340 0.000 0.982 59 V HN 0.712 nan 8.190 nan 0.000 0.451 60 V N 4.437 124.438 119.914 0.146 0.000 2.740 60 V HA 0.093 4.213 4.120 -0.000 0.000 0.303 60 V C 0.835 176.991 176.094 0.103 0.000 1.054 60 V CA 0.075 62.450 62.300 0.125 0.000 1.106 60 V CB 1.188 33.094 31.823 0.138 0.000 0.957 60 V HN 0.999 nan 8.190 nan 0.000 0.486 61 T N 7.401 122.001 114.554 0.076 0.000 2.884 61 T HA 0.253 4.603 4.350 -0.000 0.000 0.298 61 T C -2.401 172.334 174.700 0.059 0.000 0.998 61 T CA -0.920 61.216 62.100 0.061 0.000 1.124 61 T CB 0.896 69.784 68.868 0.033 0.000 0.931 61 T HN 0.501 nan 8.240 nan 0.000 0.531 62 P HA 0.213 nan 4.420 nan 0.000 0.262 62 P C 0.934 178.254 177.300 0.035 0.000 1.199 62 P CA 0.586 63.711 63.100 0.042 0.000 0.763 62 P CB 0.105 31.827 31.700 0.036 0.000 0.790 63 G N 2.149 110.970 108.800 0.034 0.000 2.249 63 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.273 63 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.273 63 G C 0.055 174.973 174.900 0.030 0.000 1.036 63 G CA 0.350 45.467 45.100 0.028 0.000 0.824 63 G HN 0.871 nan 8.290 nan 0.000 0.504 64 S N -1.550 114.173 115.700 0.039 0.000 2.540 64 S HA 0.587 5.057 4.470 -0.000 0.000 0.275 64 S C 0.544 175.181 174.600 0.062 0.000 1.123 64 S CA -0.051 58.174 58.200 0.042 0.000 0.907 64 S CB 1.890 65.111 63.200 0.035 0.000 1.081 64 S HN 0.117 nan 8.310 nan 0.000 0.476 65 N N 1.116 119.856 118.700 0.067 0.000 2.494 65 N HA -0.025 4.715 4.740 -0.000 0.000 0.182 65 N C -0.175 175.428 175.510 0.155 0.000 1.076 65 N CA 0.876 53.978 53.050 0.087 0.000 0.908 65 N CB -0.016 38.506 38.487 0.057 0.000 0.967 65 N HN 0.876 nan 8.380 nan 0.000 0.449 66 D N -1.037 119.460 120.400 0.161 0.000 2.539 66 D HA 0.165 4.805 4.640 -0.000 0.000 0.276 66 D C 1.380 177.774 176.300 0.156 0.000 1.206 66 D CA -0.497 53.660 54.000 0.263 0.000 1.081 66 D CB 0.567 41.480 40.800 0.188 0.000 1.142 66 D HN -0.253 nan 8.370 nan 0.000 0.595 67 R N -0.263 120.244 120.500 0.011 0.000 2.082 67 R HA 0.072 4.412 4.340 -0.000 0.000 0.234 67 R C 1.463 177.682 176.300 -0.134 0.000 1.136 67 R CA 1.464 57.406 56.100 -0.263 0.000 0.935 67 R CB -1.411 28.647 30.300 -0.405 0.000 0.842 67 R HN 0.794 nan 8.270 nan 0.000 0.430 68 G N -0.400 108.334 108.800 -0.110 0.000 2.547 68 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.271 68 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.271 68 G C 0.610 175.399 174.900 -0.186 0.000 1.209 68 G CA 0.968 45.998 45.100 -0.116 0.000 0.959 68 G HN 0.455 nan 8.290 nan 0.000 0.563 69 T N -2.059 112.386 114.554 -0.181 0.000 3.040 69 T HA 0.451 4.801 4.350 -0.000 0.000 0.266 69 T C 0.932 175.468 174.700 -0.274 0.000 1.005 69 T CA 0.588 62.546 62.100 -0.237 0.000 0.906 69 T CB 0.272 69.010 68.868 -0.215 0.000 1.082 69 T HN 0.683 nan 8.240 nan 0.000 0.531 70 R N 1.447 121.817 120.500 -0.216 0.000 2.404 70 R HA 0.720 5.060 4.340 -0.000 0.000 0.291 70 R C -0.357 175.838 176.300 -0.175 0.000 1.025 70 R CA -0.685 55.260 56.100 -0.258 0.000 0.991 70 R CB 0.712 30.997 30.300 -0.024 0.000 1.053 70 R HN 0.087 nan 8.270 nan 0.000 0.479 71 R N 1.253 121.622 120.500 -0.218 0.000 2.629 71 R HA 0.402 4.742 4.340 -0.000 0.000 0.266 71 R C -1.530 174.855 176.300 0.143 0.000 1.051 71 R CA -0.883 55.182 56.100 -0.057 0.000 0.895 71 R CB 2.065 32.207 30.300 -0.264 0.000 1.246 71 R HN 0.313 nan 8.270 nan 0.000 0.459 72 V N 2.037 122.121 119.914 0.283 0.000 2.487 72 V HA 0.454 4.574 4.120 -0.000 0.000 0.298 72 V C -0.303 176.028 176.094 0.394 0.000 1.028 72 V CA -0.835 61.681 62.300 0.360 0.000 0.860 72 V CB 2.310 34.327 31.823 0.324 0.000 0.991 72 V HN 0.422 nan 8.190 nan 0.000 0.427 73 V N 4.261 124.393 119.914 0.363 0.000 2.435 73 V HA 0.588 4.708 4.120 -0.000 0.000 0.290 73 V C 0.432 176.790 176.094 0.441 0.000 1.030 73 V CA -0.358 62.137 62.300 0.325 0.000 0.881 73 V CB 2.101 33.903 31.823 -0.035 0.000 0.983 73 V HN 1.027 nan 8.190 nan 0.000 0.445 74 T N 1.798 116.638 114.554 0.477 0.000 2.925 74 T HA 0.813 5.163 4.350 -0.000 0.000 0.285 74 T C 0.156 175.119 174.700 0.438 0.000 1.021 74 T CA -0.336 61.992 62.100 0.380 0.000 1.042 74 T CB 1.891 70.937 68.868 0.297 0.000 1.037 74 T HN 0.876 nan 8.240 nan 0.000 0.481 75 G N -0.379 108.600 108.800 0.299 0.000 2.597 75 G HA2 0.540 4.500 3.960 -0.000 0.000 0.317 75 G HA3 0.540 4.500 3.960 -0.000 0.000 0.317 75 G C 0.994 175.620 174.900 -0.456 0.000 1.230 75 G CA -0.569 44.525 45.100 -0.011 0.000 0.996 75 G HN 1.019 nan 8.290 nan 0.000 0.490 76 G N -1.230 106.714 108.800 -1.427 0.000 2.499 76 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.221 76 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.221 76 G C 0.771 175.245 174.900 -0.711 0.000 1.109 76 G CA 0.846 45.290 45.100 -1.094 0.000 0.749 76 G HN 0.452 nan 8.290 nan 0.000 0.568 77 Y N -0.316 119.869 120.300 -0.191 0.000 2.555 77 Y HA 0.402 4.951 4.550 -0.000 0.000 0.259 77 Y C 1.799 177.683 175.900 -0.026 0.000 1.179 77 Y CA -0.446 57.632 58.100 -0.038 0.000 1.230 77 Y CB 0.544 39.036 38.460 0.053 0.000 1.146 77 Y HN 0.229 nan 8.280 nan 0.000 0.526 78 G N 0.220 109.045 108.800 0.041 0.000 2.141 78 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.242 78 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.242 78 G C -0.123 174.797 174.900 0.032 0.000 0.982 78 G CA -0.191 44.929 45.100 0.032 0.000 0.662 78 G HN 0.342 nan 8.290 nan 0.000 0.527 79 E N 0.399 120.634 120.200 0.059 0.000 2.390 79 E HA 0.560 4.910 4.350 -0.000 0.000 0.261 79 E C 0.532 177.067 176.600 -0.109 0.000 1.076 79 E CA 0.385 56.759 56.400 -0.043 0.000 0.905 79 E CB 0.541 30.225 29.700 -0.027 0.000 0.984 79 E HN 0.562 nan 8.360 nan 0.000 0.427 80 Q N 1.314 120.954 119.800 -0.267 0.000 2.347 80 Q HA 0.449 4.789 4.340 -0.000 0.000 0.271 80 Q C -1.333 174.486 176.000 -0.301 0.000 1.064 80 Q CA -0.671 55.044 55.803 -0.147 0.000 0.800 80 Q CB 1.670 30.387 28.738 -0.033 0.000 1.304 80 Q HN 0.506 nan 8.270 nan 0.000 0.438 81 Y N 0.808 121.214 120.300 0.178 0.000 2.409 81 Y HA 0.415 4.964 4.550 -0.000 0.000 0.343 81 Y C -0.791 175.320 175.900 0.352 0.000 0.973 81 Y CA -0.842 57.391 58.100 0.222 0.000 1.064 81 Y CB 1.716 40.226 38.460 0.083 0.000 1.207 81 Y HN 0.600 nan 8.280 nan 0.000 0.452 82 W N 3.311 124.798 121.300 0.311 0.000 2.520 82 W HA 0.624 5.283 4.660 -0.000 0.000 0.323 82 W C -1.335 175.265 176.519 0.135 0.000 1.062 82 W CA -0.768 56.690 57.345 0.188 0.000 1.215 82 W CB 2.037 31.556 29.460 0.098 0.000 1.340 82 W HN 0.460 nan 8.180 nan 0.000 0.516 83 S N 7.528 122.831 115.700 -0.662 0.000 2.774 83 S HA 0.325 4.795 4.470 -0.000 0.000 0.297 83 S C -1.422 172.398 174.600 -1.300 0.000 1.143 83 S CA -1.442 56.170 58.200 -0.980 0.000 1.090 83 S CB 1.643 64.275 63.200 -0.948 0.000 1.019 83 S HN 0.450 nan 8.310 nan 0.000 0.482 84 P HA 0.105 nan 4.420 nan 0.000 0.236 84 P C -0.168 176.829 177.300 -0.505 0.000 1.177 84 P CA 0.629 63.175 63.100 -0.923 0.000 0.773 84 P CB -0.165 31.262 31.700 -0.456 0.000 0.878 85 D N -2.545 117.557 120.400 -0.498 0.000 2.891 85 D HA 0.028 4.668 4.640 -0.000 0.000 0.332 85 D C 0.070 176.193 176.300 -0.295 0.000 1.369 85 D CA -0.953 52.855 54.000 -0.321 0.000 0.827 85 D CB -1.637 39.009 40.800 -0.256 0.000 1.141 85 D HN 0.153 nan 8.370 nan 0.000 0.464 86 H N 1.179 119.916 119.070 -0.555 0.000 2.604 86 H HA -0.305 4.251 4.556 -0.000 0.000 0.321 86 H C -0.547 174.473 175.328 -0.514 0.000 1.132 86 H CA 0.878 56.540 56.048 -0.642 0.000 1.129 86 H CB -1.099 28.473 29.762 -0.316 0.000 1.526 86 H HN 0.457 nan 8.280 nan 0.000 0.415 87 Y N -3.965 116.037 120.300 -0.496 0.000 4.729 87 Y HA -0.367 4.183 4.550 -0.000 0.000 0.239 87 Y C 1.589 177.203 175.900 -0.475 0.000 1.043 87 Y CA 1.064 58.784 58.100 -0.633 0.000 2.045 87 Y CB -2.111 36.239 38.460 -0.182 0.000 1.599 87 Y HN 0.479 nan 8.280 nan 0.000 0.655 88 A N -0.280 122.348 122.820 -0.321 0.000 1.898 88 A HA 0.210 4.529 4.320 -0.000 0.000 0.214 88 A C 1.448 178.884 177.584 -0.247 0.000 1.183 88 A CA 1.733 53.651 52.037 -0.198 0.000 0.622 88 A CB -0.140 18.772 19.000 -0.146 0.000 0.824 88 A HN 0.688 nan 8.150 nan 0.000 0.444 89 T N -4.189 110.115 114.554 -0.417 0.000 2.906 89 T HA 0.704 5.054 4.350 -0.000 0.000 0.295 89 T C -0.864 173.451 174.700 -0.642 0.000 1.075 89 T CA -0.716 61.174 62.100 -0.351 0.000 1.005 89 T CB 1.486 70.245 68.868 -0.182 0.000 1.136 89 T HN 0.075 nan 8.240 nan 0.000 0.498 90 F N 0.723 120.632 119.950 -0.070 0.000 2.576 90 F HA 0.570 5.097 4.527 -0.000 0.000 0.313 90 F C -0.179 175.666 175.800 0.075 0.000 1.078 90 F CA -0.896 57.083 58.000 -0.036 0.000 0.921 90 F CB 2.585 41.529 39.000 -0.094 0.000 1.232 90 F HN 0.730 nan 8.300 nan 0.000 0.459 91 Q N 1.401 121.436 119.800 0.391 0.000 2.323 91 Q HA 0.426 4.766 4.340 -0.000 0.000 0.271 91 Q C -1.375 174.867 176.000 0.404 0.000 1.048 91 Q CA -1.063 54.954 55.803 0.357 0.000 0.792 91 Q CB 2.643 31.557 28.738 0.294 0.000 1.280 91 Q HN 0.583 nan 8.270 nan 0.000 0.441 92 E N 2.699 123.093 120.200 0.323 0.000 2.366 92 E HA 0.115 4.465 4.350 -0.000 0.000 0.266 92 E C -0.426 176.218 176.600 0.073 0.000 1.015 92 E CA 0.095 56.575 56.400 0.133 0.000 0.906 92 E CB 0.756 30.503 29.700 0.079 0.000 0.979 92 E HN 0.459 nan 8.360 nan 0.000 0.443 93 I N 3.063 123.633 120.570 -0.000 0.000 2.416 93 I HA -0.008 4.162 4.170 -0.000 0.000 0.288 93 I C 0.426 176.524 176.117 -0.032 0.000 1.051 93 I CA -0.086 61.215 61.300 0.002 0.000 1.375 93 I CB 0.529 38.532 38.000 0.004 0.000 1.407 93 I HN 0.334 nan 8.210 nan 0.000 0.516 94 D N 9.684 130.074 120.400 -0.017 0.000 2.396 94 D HA 0.211 4.851 4.640 -0.000 0.000 0.225 94 D C -1.735 174.550 176.300 -0.026 0.000 1.121 94 D CA -2.266 51.722 54.000 -0.019 0.000 0.853 94 D CB 1.593 42.390 40.800 -0.006 0.000 1.043 94 D HN 0.242 nan 8.370 nan 0.000 0.500 95 P HA 0.054 nan 4.420 nan 0.000 0.245 95 P C 0.688 177.974 177.300 -0.024 0.000 1.212 95 P CA 0.195 63.277 63.100 -0.030 0.000 0.774 95 P CB 0.382 32.065 31.700 -0.029 0.000 0.999 96 R N -0.600 119.888 120.500 -0.019 0.000 2.276 96 R HA 0.124 4.464 4.340 -0.000 0.000 0.196 96 R C 1.165 177.455 176.300 -0.016 0.000 0.961 96 R CA 0.325 56.416 56.100 -0.015 0.000 1.024 96 R CB -0.322 29.971 30.300 -0.011 0.000 0.940 96 R HN 0.353 nan 8.270 nan 0.000 0.480 97 c N 0.000 118.589 118.600 -0.019 0.000 2.653 97 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 97 c CA 0.000 56.318 56.329 -0.019 0.000 1.963 97 c CB 0.000 42.502 42.510 -0.014 0.000 2.134 97 c HN 0.000 nan 8.230 nan 0.000 0.568