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 1kib_1_C DATA FIRST_RESID 1 DATA SEQUENCE GDVAAGASVF SANCAACHMG GRNVIVANKT LSKSDLAKYL KGFDDDAVAA DATA SEQUENCE VAYQVTNGKN AMPGFNGRLS PKQIEDVAAY VVDQAEKGW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.912 174.900 0.020 0.000 0.946 1 G CA 0.000 45.108 45.100 0.014 0.000 0.502 2 D N 1.270 121.683 120.400 0.022 0.000 2.137 2 D HA -0.130 4.509 4.640 -0.002 0.000 0.193 2 D C 2.706 179.033 176.300 0.046 0.000 0.993 2 D CA 2.215 56.233 54.000 0.029 0.000 0.846 2 D CB -0.320 40.495 40.800 0.025 0.000 0.990 2 D HN 0.160 nan 8.370 nan 0.000 0.448 3 V N 1.542 121.488 119.914 0.054 0.000 2.295 3 V HA -0.195 3.924 4.120 -0.002 0.000 0.246 3 V C 2.719 178.886 176.094 0.121 0.000 1.049 3 V CA 2.003 64.363 62.300 0.100 0.000 1.024 3 V CB -1.098 30.762 31.823 0.062 0.000 0.648 3 V HN 0.339 nan 8.190 nan 0.000 0.447 4 A N 0.095 122.955 122.820 0.066 0.000 1.940 4 A HA -0.134 4.185 4.320 -0.002 0.000 0.219 4 A C 2.354 179.943 177.584 0.009 0.000 1.176 4 A CA 2.279 54.344 52.037 0.045 0.000 0.631 4 A CB -0.674 18.342 19.000 0.026 0.000 0.814 4 A HN 0.602 nan 8.150 nan 0.000 0.446 5 A N -0.836 121.987 122.820 0.005 0.000 1.975 5 A HA 0.289 4.608 4.320 -0.002 0.000 0.215 5 A C 2.337 179.892 177.584 -0.048 0.000 1.170 5 A CA 1.408 53.435 52.037 -0.016 0.000 0.656 5 A CB -1.151 17.848 19.000 -0.001 0.000 0.821 5 A HN 0.709 nan 8.150 nan 0.000 0.449 6 G N -0.102 108.680 108.800 -0.030 0.000 2.450 6 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.220 6 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.220 6 G C 1.654 176.345 174.900 -0.348 0.000 1.130 6 G CA 1.376 46.438 45.100 -0.062 0.000 0.760 6 G HN 0.723 nan 8.290 nan 0.000 0.557 7 A N 0.958 123.483 122.820 -0.491 0.000 1.877 7 A HA -0.012 4.307 4.320 -0.002 0.000 0.216 7 A C 2.733 180.125 177.584 -0.319 0.000 1.186 7 A CA 2.290 53.853 52.037 -0.789 0.000 0.620 7 A CB -0.670 18.147 19.000 -0.305 0.000 0.822 7 A HN 0.330 nan 8.150 nan 0.000 0.443 8 S N -0.176 115.432 115.700 -0.154 0.000 2.353 8 S HA -0.157 4.312 4.470 -0.002 0.000 0.222 8 S C 1.916 176.483 174.600 -0.056 0.000 1.035 8 S CA 1.549 59.708 58.200 -0.067 0.000 1.025 8 S CB -0.765 62.411 63.200 -0.040 0.000 0.902 8 S HN 0.362 nan 8.310 nan 0.000 0.440 9 V N 1.486 121.359 119.914 -0.069 0.000 2.282 9 V HA -0.222 3.897 4.120 -0.002 0.000 0.249 9 V C 1.921 177.973 176.094 -0.070 0.000 1.057 9 V CA 2.064 64.328 62.300 -0.061 0.000 1.032 9 V CB -0.886 30.901 31.823 -0.059 0.000 0.645 9 V HN 0.430 nan 8.190 nan 0.000 0.447 10 F N 2.030 121.846 119.950 -0.223 0.000 2.069 10 F HA -0.251 4.275 4.527 -0.001 0.000 0.298 10 F C 2.804 178.561 175.800 -0.071 0.000 1.113 10 F CA 1.990 59.891 58.000 -0.164 0.000 1.214 10 F CB -0.466 38.367 39.000 -0.280 0.000 0.978 10 F HN 0.258 nan 8.300 nan 0.000 0.474 11 S N 0.459 116.259 115.700 0.167 0.000 2.368 11 S HA -0.165 4.304 4.470 -0.002 0.000 0.225 11 S C 2.237 176.837 174.600 0.000 0.000 1.030 11 S CA 0.921 59.195 58.200 0.124 0.000 0.999 11 S CB -1.296 61.973 63.200 0.114 0.000 0.844 11 S HN 0.420 nan 8.310 nan 0.000 0.459 12 A N 2.129 124.939 122.820 -0.018 0.000 2.015 12 A HA 0.047 4.366 4.320 -0.002 0.000 0.219 12 A C 1.835 179.399 177.584 -0.034 0.000 1.163 12 A CA 1.565 53.590 52.037 -0.019 0.000 0.646 12 A CB -0.580 18.414 19.000 -0.011 0.000 0.806 12 A HN 0.703 nan 8.150 nan 0.000 0.448 13 N N -2.925 115.716 118.700 -0.099 0.000 2.297 13 N HA 0.088 4.827 4.740 -0.002 0.000 0.208 13 N C 0.919 176.314 175.510 -0.191 0.000 1.176 13 N CA 0.739 53.740 53.050 -0.082 0.000 0.882 13 N CB 0.593 39.017 38.487 -0.106 0.000 1.134 13 N HN 0.430 nan 8.380 nan 0.000 0.489 14 C N -0.449 118.575 119.300 -0.461 0.000 2.800 14 C HA 0.474 4.933 4.460 -0.002 0.000 0.379 14 C C 2.604 177.269 174.990 -0.540 0.000 1.304 14 C CA -0.174 58.474 59.018 -0.618 0.000 1.960 14 C CB -0.588 26.443 27.740 -1.182 0.000 2.599 14 C HN 0.429 nan 8.230 nan 0.000 0.578 15 A N 1.636 124.148 122.820 -0.514 0.000 2.032 15 A HA -0.009 4.310 4.320 -0.002 0.000 0.221 15 A C 2.301 179.860 177.584 -0.042 0.000 1.165 15 A CA 2.108 54.104 52.037 -0.068 0.000 0.645 15 A CB -0.753 18.321 19.000 0.124 0.000 0.807 15 A HN 0.634 nan 8.150 nan 0.000 0.453 16 A N -1.188 121.582 122.820 -0.084 0.000 1.892 16 A HA -0.218 4.101 4.320 -0.002 0.000 0.218 16 A C 2.117 179.640 177.584 -0.102 0.000 1.188 16 A CA 1.967 53.964 52.037 -0.067 0.000 0.631 16 A CB -0.984 17.982 19.000 -0.057 0.000 0.822 16 A HN 0.740 nan 8.150 nan 0.000 0.447 17 C N -2.526 116.665 119.300 -0.181 0.000 3.065 17 C HA 0.319 4.778 4.460 -0.002 0.000 0.285 17 C C 1.037 175.766 174.990 -0.434 0.000 1.257 17 C CA -0.322 58.504 59.018 -0.319 0.000 1.691 17 C CB -0.853 26.621 27.740 -0.443 0.000 2.089 17 C HN 0.636 nan 8.230 nan 0.000 0.630 18 H N 1.090 120.120 119.070 -0.067 0.000 2.549 18 H HA 0.231 4.786 4.556 -0.001 0.000 0.253 18 H C 0.382 175.746 175.328 0.060 0.000 1.170 18 H CA -0.130 55.901 56.048 -0.028 0.000 0.943 18 H CB -0.201 29.576 29.762 0.026 0.000 1.849 18 H HN 0.549 nan 8.280 nan 0.000 0.603 19 M N -0.830 118.840 119.600 0.116 0.000 2.269 19 M HA 0.307 4.786 4.480 -0.002 0.000 0.350 19 M C 1.010 177.338 176.300 0.046 0.000 1.429 19 M CA 1.062 56.448 55.300 0.143 0.000 1.063 19 M CB 0.560 33.211 32.600 0.085 0.000 1.841 19 M HN 0.316 nan 8.290 nan 0.000 0.455 20 G N 1.946 110.780 108.800 0.056 0.000 2.148 20 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.254 20 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.254 20 G C 0.824 175.492 174.900 -0.388 0.000 0.981 20 G CA 0.313 45.398 45.100 -0.025 0.000 0.670 20 G HN 2.138 nan 8.290 nan 0.000 0.528 21 G N -1.348 106.999 108.800 -0.756 0.000 2.148 21 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.254 21 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.254 21 G C 0.609 175.112 174.900 -0.662 0.000 0.981 21 G CA 1.406 45.594 45.100 -1.520 0.000 0.670 21 G HN 1.084 nan 8.290 nan 0.000 0.528 22 R N -0.669 119.660 120.500 -0.285 0.000 2.527 22 R HA 0.643 4.982 4.340 -0.002 0.000 0.236 22 R C 0.076 176.380 176.300 0.005 0.000 1.257 22 R CA -0.572 55.452 56.100 -0.125 0.000 1.088 22 R CB 0.298 30.546 30.300 -0.086 0.000 1.396 22 R HN 0.120 nan 8.270 nan 0.000 0.571 23 N N 0.010 118.697 118.700 -0.021 0.000 2.581 23 N HA 0.089 4.828 4.740 -0.002 0.000 0.279 23 N C 0.016 175.469 175.510 -0.094 0.000 1.124 23 N CA -0.094 52.928 53.050 -0.046 0.000 0.833 23 N CB 1.803 40.291 38.487 0.003 0.000 1.338 23 N HN 0.314 nan 8.380 nan 0.000 0.533 24 V N 3.104 122.937 119.914 -0.136 0.000 2.759 24 V HA -0.116 4.003 4.120 -0.002 0.000 0.256 24 V C 1.727 177.763 176.094 -0.098 0.000 1.080 24 V CA 1.075 63.312 62.300 -0.105 0.000 1.101 24 V CB -0.313 31.445 31.823 -0.108 0.000 0.698 24 V HN 0.566 nan 8.190 nan 0.000 0.477 25 I N -0.812 119.688 120.570 -0.118 0.000 2.594 25 I HA 0.046 4.215 4.170 -0.002 0.000 0.237 25 I C 0.913 176.985 176.117 -0.075 0.000 1.071 25 I CA 1.043 62.288 61.300 -0.092 0.000 1.427 25 I CB -0.084 37.857 38.000 -0.098 0.000 1.218 25 I HN -0.035 nan 8.210 nan 0.000 0.444 26 V N 2.057 121.924 119.914 -0.079 0.000 2.240 26 V HA 0.440 4.559 4.120 -0.002 0.000 0.265 26 V C 1.300 177.345 176.094 -0.081 0.000 1.073 26 V CA -0.131 62.121 62.300 -0.079 0.000 0.857 26 V CB -0.069 31.700 31.823 -0.090 0.000 1.114 26 V HN 0.399 nan 8.190 nan 0.000 0.469 27 A N 4.895 127.675 122.820 -0.066 0.000 1.899 27 A HA -0.304 4.016 4.320 -0.002 0.000 0.230 27 A C 1.974 179.525 177.584 -0.055 0.000 1.593 27 A CA 2.859 54.864 52.037 -0.054 0.000 0.728 27 A CB -0.645 18.331 19.000 -0.040 0.000 0.848 27 A HN 0.892 nan 8.150 nan 0.000 0.490 28 N N -0.850 117.806 118.700 -0.074 0.000 2.521 28 N HA -0.046 4.693 4.740 -0.002 0.000 0.188 28 N C -0.197 175.219 175.510 -0.157 0.000 1.146 28 N CA 0.581 53.588 53.050 -0.072 0.000 0.893 28 N CB -0.001 38.456 38.487 -0.049 0.000 0.975 28 N HN 0.404 nan 8.380 nan 0.000 0.451 29 K N 1.943 122.226 120.400 -0.196 0.000 2.598 29 K HA 0.122 4.441 4.320 -0.002 0.000 0.226 29 K C 0.423 176.998 176.600 -0.042 0.000 1.156 29 K CA -0.120 56.032 56.287 -0.225 0.000 1.122 29 K CB 0.559 32.907 32.500 -0.252 0.000 1.739 29 K HN 0.323 nan 8.250 nan 0.000 0.472 30 T N -2.632 111.919 114.554 -0.005 0.000 2.814 30 T HA 0.367 4.716 4.350 -0.002 0.000 0.284 30 T C 0.998 175.673 174.700 -0.042 0.000 0.998 30 T CA -0.712 61.378 62.100 -0.017 0.000 0.935 30 T CB 0.666 69.506 68.868 -0.046 0.000 1.167 30 T HN 0.294 nan 8.240 nan 0.000 0.545 31 L N 1.572 122.722 121.223 -0.123 0.000 2.912 31 L HA 0.277 4.616 4.340 -0.002 0.000 0.240 31 L C 0.795 177.766 176.870 0.169 0.000 1.262 31 L CA -0.601 54.213 54.840 -0.044 0.000 1.058 31 L CB -0.501 41.499 42.059 -0.098 0.000 1.383 31 L HN 0.714 nan 8.230 nan 0.000 0.512 32 S N -1.733 114.020 115.700 0.088 0.000 2.554 32 S HA 0.221 4.690 4.470 -0.002 0.000 0.278 32 S C 1.017 175.661 174.600 0.075 0.000 1.242 32 S CA -0.782 57.519 58.200 0.168 0.000 1.051 32 S CB 2.371 65.633 63.200 0.104 0.000 0.986 32 S HN 0.209 nan 8.310 nan 0.000 0.502 33 K N 1.670 122.128 120.400 0.096 0.000 2.077 33 K HA -0.200 4.119 4.320 -0.002 0.000 0.213 33 K C 2.156 178.765 176.600 0.015 0.000 1.051 33 K CA 2.087 58.415 56.287 0.068 0.000 0.929 33 K CB -0.670 31.914 32.500 0.140 0.000 0.715 33 K HN 0.777 nan 8.250 nan 0.000 0.451 34 S N 1.399 117.121 115.700 0.037 0.000 2.368 34 S HA -0.207 4.262 4.470 -0.002 0.000 0.226 34 S C 1.486 176.070 174.600 -0.026 0.000 1.044 34 S CA 1.975 60.185 58.200 0.017 0.000 1.062 34 S CB -0.540 62.678 63.200 0.030 0.000 0.931 34 S HN 0.384 nan 8.310 nan 0.000 0.440 35 D N 0.948 121.351 120.400 0.004 0.000 2.103 35 D HA 0.065 4.704 4.640 -0.002 0.000 0.199 35 D C 1.912 178.205 176.300 -0.012 0.000 0.978 35 D CA 0.358 54.400 54.000 0.071 0.000 0.829 35 D CB -0.518 40.393 40.800 0.184 0.000 0.981 35 D HN 0.098 nan 8.370 nan 0.000 0.464 36 L N 1.103 122.221 121.223 -0.176 0.000 2.043 36 L HA -0.145 4.194 4.340 -0.002 0.000 0.212 36 L C 2.281 178.803 176.870 -0.580 0.000 1.075 36 L CA 1.402 55.942 54.840 -0.501 0.000 0.752 36 L CB -1.110 40.385 42.059 -0.940 0.000 0.891 36 L HN -0.027 nan 8.230 nan 0.000 0.432 37 A N -1.239 121.377 122.820 -0.341 0.000 1.898 37 A HA -0.238 4.081 4.320 -0.002 0.000 0.216 37 A C 2.450 180.012 177.584 -0.037 0.000 1.181 37 A CA 1.791 53.863 52.037 0.057 0.000 0.620 37 A CB -0.444 18.658 19.000 0.169 0.000 0.819 37 A HN 0.377 nan 8.150 nan 0.000 0.442 38 K N -1.585 118.702 120.400 -0.189 0.000 2.002 38 K HA -0.165 4.154 4.320 -0.002 0.000 0.209 38 K C 1.613 177.943 176.600 -0.450 0.000 1.048 38 K CA 2.050 58.089 56.287 -0.413 0.000 0.930 38 K CB -0.258 31.800 32.500 -0.736 0.000 0.714 38 K HN 0.636 nan 8.250 nan 0.000 0.438 39 Y N -0.193 120.097 120.300 -0.017 0.000 2.507 39 Y HA 0.219 4.769 4.550 -0.001 0.000 0.263 39 Y C 0.612 176.519 175.900 0.011 0.000 1.093 39 Y CA -0.527 57.572 58.100 -0.002 0.000 1.285 39 Y CB 0.448 38.904 38.460 -0.007 0.000 1.115 39 Y HN -0.083 nan 8.280 nan 0.000 0.533 40 L N 2.414 123.707 121.223 0.117 0.000 2.319 40 L HA 0.169 4.508 4.340 -0.002 0.000 0.280 40 L C -0.186 176.773 176.870 0.149 0.000 1.099 40 L CA -0.561 54.350 54.840 0.119 0.000 0.828 40 L CB 0.508 42.600 42.059 0.055 0.000 1.150 40 L HN -0.051 nan 8.230 nan 0.000 0.442 41 K N 3.375 123.860 120.400 0.141 0.000 2.378 41 K HA 0.180 4.499 4.320 -0.002 0.000 0.288 41 K C 0.835 177.493 176.600 0.096 0.000 1.057 41 K CA 0.576 56.925 56.287 0.104 0.000 0.971 41 K CB 0.606 33.153 32.500 0.078 0.000 0.975 41 K HN 0.898 nan 8.250 nan 0.000 0.475 42 G N 3.067 111.918 108.800 0.085 0.000 2.143 42 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.248 42 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.248 42 G C 0.593 175.551 174.900 0.097 0.000 0.991 42 G CA 0.191 45.324 45.100 0.056 0.000 0.689 42 G HN 0.603 nan 8.290 nan 0.000 0.522 43 F N 2.312 122.270 119.950 0.013 0.000 2.216 43 F HA -0.046 4.480 4.527 -0.001 0.000 0.300 43 F C 2.330 178.134 175.800 0.007 0.000 1.085 43 F CA 2.173 60.185 58.000 0.020 0.000 1.326 43 F CB 0.038 39.057 39.000 0.031 0.000 1.027 43 F HN 0.395 nan 8.300 nan 0.000 0.497 44 D N -0.829 119.518 120.400 -0.088 0.000 2.178 44 D HA -0.188 4.451 4.640 -0.002 0.000 0.202 44 D C 1.414 177.611 176.300 -0.171 0.000 0.974 44 D CA 1.320 55.223 54.000 -0.163 0.000 0.841 44 D CB -0.745 40.036 40.800 -0.032 0.000 0.953 44 D HN 0.335 nan 8.370 nan 0.000 0.478 45 D N 0.595 120.928 120.400 -0.112 0.000 2.084 45 D HA -0.075 4.564 4.640 -0.002 0.000 0.199 45 D C 0.232 176.465 176.300 -0.111 0.000 0.981 45 D CA 1.016 54.962 54.000 -0.090 0.000 0.841 45 D CB 0.123 40.891 40.800 -0.054 0.000 0.997 45 D HN 0.137 nan 8.370 nan 0.000 0.454 46 D N -0.742 119.595 120.400 -0.106 0.000 2.358 46 D HA 0.363 5.003 4.640 -0.002 0.000 0.253 46 D C 0.515 176.756 176.300 -0.098 0.000 1.288 46 D CA -0.337 53.606 54.000 -0.095 0.000 0.950 46 D CB 1.375 42.149 40.800 -0.042 0.000 1.197 46 D HN -0.056 nan 8.370 nan 0.000 0.550 47 A N 2.843 125.530 122.820 -0.222 0.000 1.859 47 A HA -0.193 4.126 4.320 -0.002 0.000 0.218 47 A C 2.168 179.806 177.584 0.088 0.000 1.209 47 A CA 2.036 53.945 52.037 -0.213 0.000 0.639 47 A CB -0.765 18.018 19.000 -0.363 0.000 0.835 47 A HN 0.449 nan 8.150 nan 0.000 0.450 48 V N -0.080 119.863 119.914 0.048 0.000 2.231 48 V HA -0.342 3.777 4.120 -0.002 0.000 0.250 48 V C 3.084 179.243 176.094 0.107 0.000 1.058 48 V CA 2.549 64.901 62.300 0.086 0.000 1.022 48 V CB -1.600 30.252 31.823 0.048 0.000 0.640 48 V HN 0.716 nan 8.190 nan 0.000 0.445 49 A N -0.012 122.854 122.820 0.077 0.000 1.884 49 A HA -0.270 4.049 4.320 -0.002 0.000 0.219 49 A C 2.458 180.130 177.584 0.146 0.000 1.197 49 A CA 3.008 55.101 52.037 0.093 0.000 0.637 49 A CB -1.133 17.897 19.000 0.049 0.000 0.827 49 A HN 0.708 nan 8.150 nan 0.000 0.450 50 A N -0.689 122.218 122.820 0.145 0.000 1.873 50 A HA -0.108 4.211 4.320 -0.002 0.000 0.218 50 A C 2.283 180.016 177.584 0.249 0.000 1.193 50 A CA 2.361 54.517 52.037 0.199 0.000 0.629 50 A CB -1.259 17.893 19.000 0.254 0.000 0.826 50 A HN 0.571 nan 8.150 nan 0.000 0.447 51 V N -0.124 119.931 119.914 0.236 0.000 2.255 51 V HA -0.274 3.845 4.120 -0.002 0.000 0.247 51 V C 3.078 179.271 176.094 0.166 0.000 1.051 51 V CA 2.161 64.577 62.300 0.193 0.000 1.018 51 V CB -1.566 30.369 31.823 0.187 0.000 0.641 51 V HN 0.666 nan 8.190 nan 0.000 0.445 52 A N -0.748 122.168 122.820 0.159 0.000 1.903 52 A HA -0.337 3.982 4.320 -0.002 0.000 0.219 52 A C 2.183 179.856 177.584 0.147 0.000 1.191 52 A CA 2.529 54.645 52.037 0.132 0.000 0.638 52 A CB -0.951 18.123 19.000 0.124 0.000 0.823 52 A HN 0.667 nan 8.150 nan 0.000 0.451 53 Y N 0.284 120.628 120.300 0.074 0.000 2.128 53 Y HA -0.299 4.250 4.550 -0.001 0.000 0.284 53 Y C 2.644 178.592 175.900 0.080 0.000 1.154 53 Y CA 2.605 60.748 58.100 0.071 0.000 1.149 53 Y CB -0.609 37.892 38.460 0.068 0.000 0.976 53 Y HN 0.480 nan 8.280 nan 0.000 0.505 54 Q N -0.094 119.791 119.800 0.141 0.000 2.030 54 Q HA -0.184 4.155 4.340 -0.002 0.000 0.204 54 Q C 2.152 178.170 176.000 0.031 0.000 0.986 54 Q CA 2.916 58.761 55.803 0.070 0.000 0.843 54 Q CB -0.680 28.136 28.738 0.130 0.000 0.904 54 Q HN 0.386 nan 8.270 nan 0.000 0.420 55 V N 0.360 120.311 119.914 0.061 0.000 2.324 55 V HA -0.324 3.795 4.120 -0.002 0.000 0.250 55 V C 2.244 178.411 176.094 0.122 0.000 1.060 55 V CA 2.256 64.603 62.300 0.078 0.000 1.042 55 V CB -1.160 30.664 31.823 0.001 0.000 0.650 55 V HN 0.541 nan 8.190 nan 0.000 0.450 56 T N 0.319 114.887 114.554 0.024 0.000 2.777 56 T HA -0.116 4.233 4.350 -0.002 0.000 0.266 56 T C 1.593 176.260 174.700 -0.054 0.000 1.040 56 T CA 1.613 63.712 62.100 -0.002 0.000 1.141 56 T CB -0.274 68.562 68.868 -0.054 0.000 0.868 56 T HN 0.529 nan 8.240 nan 0.000 0.444 57 N N 0.546 119.143 118.700 -0.172 0.000 2.356 57 N HA 0.252 4.991 4.740 -0.002 0.000 0.178 57 N C 1.201 176.662 175.510 -0.082 0.000 1.075 57 N CA 0.651 53.596 53.050 -0.175 0.000 0.889 57 N CB 0.598 38.872 38.487 -0.354 0.000 0.999 57 N HN 0.521 nan 8.380 nan 0.000 0.464 58 G N 1.724 110.512 108.800 -0.020 0.000 2.796 58 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.226 58 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.226 58 G C -0.589 174.318 174.900 0.012 0.000 1.381 58 G CA -0.070 45.046 45.100 0.026 0.000 0.867 58 G HN 0.447 nan 8.290 nan 0.000 0.552 59 K N 0.121 120.536 120.400 0.025 0.000 2.575 59 K HA 0.369 4.688 4.320 -0.002 0.000 0.271 59 K C 0.740 177.352 176.600 0.019 0.000 1.013 59 K CA 0.125 56.429 56.287 0.028 0.000 0.939 59 K CB 0.148 32.679 32.500 0.051 0.000 1.328 59 K HN 1.140 nan 8.250 nan 0.000 0.450 60 N N 1.444 120.149 118.700 0.009 0.000 1.188 60 N HA -0.367 4.372 4.740 -0.002 0.000 0.128 60 N C 1.056 176.560 175.510 -0.009 0.000 0.759 60 N CA 2.106 55.155 53.050 -0.001 0.000 0.905 60 N CB -1.510 36.976 38.487 -0.002 0.000 1.156 60 N HN 0.699 nan 8.380 nan 0.000 0.553 61 A N 0.768 123.580 122.820 -0.014 0.000 2.024 61 A HA -0.040 4.279 4.320 -0.002 0.000 0.220 61 A C 1.372 178.944 177.584 -0.019 0.000 1.164 61 A CA 1.528 53.551 52.037 -0.023 0.000 0.643 61 A CB -0.272 18.709 19.000 -0.032 0.000 0.806 61 A HN 0.516 nan 8.150 nan 0.000 0.451 62 M N 1.963 121.566 119.600 0.006 0.000 2.146 62 M HA 0.260 4.739 4.480 -0.002 0.000 0.352 62 M C -2.394 173.918 176.300 0.020 0.000 1.343 62 M CA -2.378 52.945 55.300 0.038 0.000 1.115 62 M CB 1.259 33.919 32.600 0.100 0.000 1.657 62 M HN 0.019 nan 8.290 nan 0.000 0.471 63 P HA 0.264 nan 4.420 nan 0.000 0.274 63 P C -0.437 176.808 177.300 -0.093 0.000 1.246 63 P CA -0.245 62.784 63.100 -0.118 0.000 0.795 63 P CB 0.691 32.244 31.700 -0.245 0.000 1.006 64 G N -0.312 108.410 108.800 -0.130 0.000 2.462 64 G HA2 0.462 4.421 3.960 -0.002 0.000 0.319 64 G HA3 0.462 4.421 3.960 -0.002 0.000 0.319 64 G C -0.751 174.054 174.900 -0.158 0.000 1.171 64 G CA -0.539 44.554 45.100 -0.010 0.000 0.920 64 G HN 0.332 nan 8.290 nan 0.000 0.499 65 F N -0.036 119.893 119.950 -0.034 0.000 2.735 65 F HA 0.219 4.744 4.527 -0.002 0.000 0.304 65 F C 1.800 177.586 175.800 -0.023 0.000 1.119 65 F CA -0.937 57.047 58.000 -0.025 0.000 1.280 65 F CB 0.104 39.093 39.000 -0.018 0.000 0.994 65 F HN 0.485 nan 8.300 nan 0.000 0.520 66 N N 1.284 120.033 118.700 0.081 0.000 2.036 66 N HA -0.205 4.534 4.740 -0.002 0.000 0.199 66 N C 2.284 177.816 175.510 0.037 0.000 1.036 66 N CA 2.323 55.400 53.050 0.044 0.000 0.870 66 N CB -0.387 38.102 38.487 0.003 0.000 1.055 66 N HN 0.329 nan 8.380 nan 0.000 0.436 67 G N -0.601 108.205 108.800 0.010 0.000 2.408 67 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.215 67 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.215 67 G C 1.620 176.534 174.900 0.023 0.000 1.156 67 G CA 0.236 45.341 45.100 0.007 0.000 0.793 67 G HN 0.268 nan 8.290 nan 0.000 0.535 68 R N -1.055 119.464 120.500 0.032 0.000 2.073 68 R HA 0.051 4.390 4.340 -0.002 0.000 0.234 68 R C 0.092 176.451 176.300 0.098 0.000 1.134 68 R CA 0.405 56.543 56.100 0.062 0.000 0.952 68 R CB -0.315 30.029 30.300 0.073 0.000 0.850 68 R HN 0.206 nan 8.270 nan 0.000 0.433 69 L N 0.578 121.882 121.223 0.135 0.000 2.334 69 L HA 0.187 4.526 4.340 -0.002 0.000 0.275 69 L C 0.225 177.134 176.870 0.065 0.000 1.036 69 L CA -0.279 54.620 54.840 0.099 0.000 0.807 69 L CB 1.672 43.794 42.059 0.105 0.000 1.231 69 L HN 0.076 nan 8.230 nan 0.000 0.438 70 S N 2.093 117.820 115.700 0.045 0.000 2.592 70 S HA 0.377 4.846 4.470 -0.002 0.000 0.271 70 S C -1.963 172.659 174.600 0.037 0.000 1.326 70 S CA -0.974 57.247 58.200 0.036 0.000 1.024 70 S CB 0.718 63.934 63.200 0.027 0.000 0.921 70 S HN 0.504 nan 8.310 nan 0.000 0.527 71 P HA -0.185 nan 4.420 nan 0.000 0.217 71 P C 1.451 178.772 177.300 0.035 0.000 1.151 71 P CA 1.388 64.511 63.100 0.038 0.000 0.849 71 P CB 0.077 31.798 31.700 0.035 0.000 0.787 72 K N -0.028 120.390 120.400 0.030 0.000 2.002 72 K HA -0.222 4.097 4.320 -0.002 0.000 0.209 72 K C 2.202 178.817 176.600 0.025 0.000 1.048 72 K CA 1.630 57.933 56.287 0.026 0.000 0.930 72 K CB -0.422 32.091 32.500 0.022 0.000 0.714 72 K HN 0.076 nan 8.250 nan 0.000 0.438 73 Q N 0.313 120.126 119.800 0.022 0.000 2.135 73 Q HA -0.164 4.175 4.340 -0.002 0.000 0.204 73 Q C 2.137 178.143 176.000 0.011 0.000 0.981 73 Q CA 1.836 57.647 55.803 0.013 0.000 0.856 73 Q CB -0.117 28.629 28.738 0.013 0.000 0.902 73 Q HN 0.453 nan 8.270 nan 0.000 0.425 74 I N 0.260 120.841 120.570 0.020 0.000 2.252 74 I HA -0.223 3.946 4.170 -0.002 0.000 0.245 74 I C 2.209 178.350 176.117 0.039 0.000 1.102 74 I CA 0.958 62.270 61.300 0.020 0.000 1.385 74 I CB -0.379 37.642 38.000 0.035 0.000 1.064 74 I HN 0.230 nan 8.210 nan 0.000 0.414 75 E N 1.136 121.362 120.200 0.044 0.000 2.038 75 E HA -0.242 4.107 4.350 -0.002 0.000 0.195 75 E C 1.783 178.418 176.600 0.058 0.000 1.000 75 E CA 1.673 58.104 56.400 0.052 0.000 0.803 75 E CB -0.138 29.588 29.700 0.043 0.000 0.750 75 E HN 0.434 nan 8.360 nan 0.000 0.448 76 D N 0.412 120.841 120.400 0.048 0.000 2.126 76 D HA -0.167 4.472 4.640 -0.002 0.000 0.190 76 D C 1.973 178.325 176.300 0.088 0.000 1.001 76 D CA 0.890 54.923 54.000 0.054 0.000 0.841 76 D CB -0.588 40.231 40.800 0.032 0.000 0.949 76 D HN 0.032 nan 8.370 nan 0.000 0.446 77 V N 0.563 120.523 119.914 0.076 0.000 2.427 77 V HA -0.187 3.932 4.120 -0.002 0.000 0.248 77 V C 2.152 178.373 176.094 0.212 0.000 1.051 77 V CA 2.105 64.485 62.300 0.134 0.000 1.048 77 V CB -0.471 31.388 31.823 0.061 0.000 0.666 77 V HN 0.214 nan 8.190 nan 0.000 0.456 78 A N -0.062 122.842 122.820 0.140 0.000 1.877 78 A HA -0.066 4.254 4.320 -0.002 0.000 0.216 78 A C 2.456 180.124 177.584 0.141 0.000 1.186 78 A CA 2.108 54.232 52.037 0.145 0.000 0.620 78 A CB -1.070 17.998 19.000 0.114 0.000 0.822 78 A HN 0.809 nan 8.150 nan 0.000 0.443 79 A N -1.344 121.546 122.820 0.116 0.000 1.908 79 A HA -0.162 4.157 4.320 -0.002 0.000 0.218 79 A C 2.146 179.778 177.584 0.079 0.000 1.181 79 A CA 1.824 53.910 52.037 0.082 0.000 0.627 79 A CB -0.861 18.180 19.000 0.069 0.000 0.818 79 A HN 0.799 nan 8.150 nan 0.000 0.445 80 Y N 0.698 120.991 120.300 -0.011 0.000 2.114 80 Y HA -0.193 4.356 4.550 -0.001 0.000 0.284 80 Y C 2.342 178.163 175.900 -0.131 0.000 1.143 80 Y CA 2.064 60.122 58.100 -0.070 0.000 1.135 80 Y CB -0.549 37.894 38.460 -0.029 0.000 0.980 80 Y HN 0.056 nan 8.280 nan 0.000 0.499 81 V N -0.359 119.601 119.914 0.078 0.000 2.252 81 V HA -0.384 3.735 4.120 -0.002 0.000 0.249 81 V C 2.391 178.415 176.094 -0.116 0.000 1.056 81 V CA 2.019 64.332 62.300 0.021 0.000 1.022 81 V CB -1.162 30.822 31.823 0.268 0.000 0.641 81 V HN 0.414 nan 8.190 nan 0.000 0.445 82 V N 0.429 120.337 119.914 -0.011 0.000 2.255 82 V HA -0.329 3.790 4.120 -0.002 0.000 0.247 82 V C 2.320 178.333 176.094 -0.134 0.000 1.051 82 V CA 2.526 64.837 62.300 0.019 0.000 1.018 82 V CB -0.823 31.042 31.823 0.070 0.000 0.641 82 V HN 0.668 nan 8.190 nan 0.000 0.445 83 D N -0.728 119.545 120.400 -0.212 0.000 2.104 83 D HA -0.211 4.428 4.640 -0.002 0.000 0.194 83 D C 2.265 178.286 176.300 -0.465 0.000 0.994 83 D CA 1.335 55.170 54.000 -0.276 0.000 0.830 83 D CB -0.068 40.586 40.800 -0.245 0.000 0.959 83 D HN 0.320 nan 8.370 nan 0.000 0.452 84 Q N -0.360 118.962 119.800 -0.795 0.000 2.119 84 Q HA -0.030 4.309 4.340 -0.002 0.000 0.201 84 Q C 2.192 177.487 176.000 -1.175 0.000 0.972 84 Q CA 1.230 56.303 55.803 -1.218 0.000 0.847 84 Q CB -0.336 27.113 28.738 -2.148 0.000 0.903 84 Q HN 0.423 nan 8.270 nan 0.000 0.433 85 A N 0.975 123.337 122.820 -0.763 0.000 1.969 85 A HA -0.142 4.177 4.320 -0.002 0.000 0.218 85 A C 1.940 179.432 177.584 -0.153 0.000 1.169 85 A CA 0.982 52.846 52.037 -0.289 0.000 0.635 85 A CB -0.142 18.894 19.000 0.059 0.000 0.810 85 A HN 0.165 nan 8.150 nan 0.000 0.445 86 E N -0.204 119.896 120.200 -0.166 0.000 2.106 86 E HA -0.165 4.184 4.350 -0.002 0.000 0.192 86 E C 1.816 178.346 176.600 -0.117 0.000 0.984 86 E CA 1.438 57.782 56.400 -0.094 0.000 0.806 86 E CB -0.090 29.553 29.700 -0.095 0.000 0.750 86 E HN 0.547 nan 8.360 nan 0.000 0.458 87 K N -0.504 119.776 120.400 -0.200 0.000 2.400 87 K HA 0.035 4.354 4.320 -0.002 0.000 0.194 87 K C 0.709 177.226 176.600 -0.139 0.000 1.033 87 K CA 0.898 57.084 56.287 -0.168 0.000 1.021 87 K CB 0.399 32.776 32.500 -0.206 0.000 0.808 87 K HN 0.173 nan 8.250 nan 0.000 0.505 88 G N -0.202 108.499 108.800 -0.166 0.000 2.140 88 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.211 88 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.211 88 G C -0.441 174.511 174.900 0.086 0.000 1.013 88 G CA -0.235 44.857 45.100 -0.014 0.000 0.705 88 G HN 0.287 nan 8.290 nan 0.000 0.508 89 W N 0.000 121.247 121.300 -0.089 0.000 2.388 89 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 89 W CA 0.000 57.291 57.345 -0.090 0.000 1.226 89 W CB 0.000 29.418 29.460 -0.071 0.000 1.126 89 W HN 0.000 nan 8.180 nan 0.000 0.535