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 1vcb_1_B DATA FIRST_RESID 17 DATA SEQUENCE MYVKLISSDG HEFIVKREHA LTSGTIKAML SGPXXXXXXX XNEVNFREIP DATA SEQUENCE SHVLSKVCMY FTYKVRYTNS STEIPEFPIA PEIALELLMA ANFLDC 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 17 M HA 0.000 nan 4.480 nan 0.000 0.227 17 M C 0.000 176.204 176.300 -0.161 0.000 1.140 17 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 17 M CB 0.000 32.670 32.600 0.116 0.000 1.302 18 Y N -0.231 120.074 120.300 0.008 0.000 2.662 18 Y HA 0.777 5.327 4.550 -0.000 0.000 0.335 18 Y C -0.293 175.631 175.900 0.040 0.000 1.066 18 Y CA -0.509 57.602 58.100 0.019 0.000 1.116 18 Y CB 1.820 40.291 38.460 0.019 0.000 1.308 18 Y HN 0.072 nan 8.280 nan 0.000 0.502 19 V N -1.260 118.803 119.914 0.248 0.000 3.178 19 V HA 0.629 4.749 4.120 -0.000 0.000 0.302 19 V C -1.637 174.580 176.094 0.204 0.000 1.262 19 V CA -1.346 61.062 62.300 0.180 0.000 1.030 19 V CB 2.045 33.955 31.823 0.145 0.000 1.074 19 V HN 0.720 nan 8.190 nan 0.000 0.438 20 K N 2.356 122.856 120.400 0.167 0.000 2.274 20 K HA 0.758 5.078 4.320 -0.000 0.000 0.262 20 K C -1.573 175.153 176.600 0.209 0.000 0.961 20 K CA -0.766 55.626 56.287 0.176 0.000 0.833 20 K CB 1.575 34.141 32.500 0.111 0.000 1.102 20 K HN 0.841 nan 8.250 nan 0.000 0.436 21 L N 6.354 127.765 121.223 0.313 0.000 2.313 21 L HA 0.529 4.869 4.340 -0.000 0.000 0.283 21 L C -0.425 176.708 176.870 0.440 0.000 1.013 21 L CA -0.922 54.166 54.840 0.414 0.000 0.816 21 L CB 1.392 43.774 42.059 0.538 0.000 1.236 21 L HN 0.525 nan 8.230 nan 0.000 0.419 22 I N 1.972 122.743 120.570 0.335 0.000 2.378 22 I HA 0.309 4.479 4.170 -0.000 0.000 0.291 22 I C 0.669 177.003 176.117 0.361 0.000 0.992 22 I CA -0.396 61.083 61.300 0.297 0.000 1.154 22 I CB 2.074 40.157 38.000 0.137 0.000 1.315 22 I HN 0.700 nan 8.210 nan 0.000 0.448 23 S N 3.205 119.143 115.700 0.397 0.000 2.617 23 S HA 0.109 4.579 4.470 -0.000 0.000 0.259 23 S C 1.348 176.089 174.600 0.236 0.000 1.301 23 S CA -0.023 58.384 58.200 0.345 0.000 0.984 23 S CB 1.277 64.706 63.200 0.381 0.000 0.954 23 S HN 0.775 nan 8.310 nan 0.000 0.572 24 S N 0.615 116.430 115.700 0.192 0.000 2.368 24 S HA -0.178 4.292 4.470 -0.000 0.000 0.225 24 S C 1.194 175.869 174.600 0.125 0.000 1.030 24 S CA 1.133 59.413 58.200 0.135 0.000 0.999 24 S CB -1.036 62.228 63.200 0.107 0.000 0.844 24 S HN 0.908 nan 8.310 nan 0.000 0.459 25 D N 0.605 121.100 120.400 0.157 0.000 2.324 25 D HA 0.232 4.872 4.640 -0.000 0.000 0.235 25 D C 1.389 177.772 176.300 0.138 0.000 1.095 25 D CA 0.675 54.764 54.000 0.149 0.000 0.871 25 D CB -0.540 40.371 40.800 0.186 0.000 0.906 25 D HN 0.683 nan 8.370 nan 0.000 0.522 26 G N -0.033 108.844 108.800 0.128 0.000 2.234 26 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.235 26 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.235 26 G C 0.101 175.009 174.900 0.014 0.000 0.997 26 G CA -0.055 45.078 45.100 0.055 0.000 0.623 26 G HN 0.569 nan 8.290 nan 0.000 0.514 27 H N 1.550 120.636 119.070 0.027 0.000 2.897 27 H HA 0.497 5.053 4.556 -0.000 0.000 0.347 27 H C 0.332 175.538 175.328 -0.204 0.000 1.068 27 H CA 0.953 56.926 56.048 -0.124 0.000 1.426 27 H CB 0.537 30.220 29.762 -0.132 0.000 1.410 27 H HN 0.464 nan 8.280 nan 0.000 0.597 28 E N 2.947 122.976 120.200 -0.285 0.000 2.155 28 E HA 0.228 4.578 4.350 -0.000 0.000 0.264 28 E C -0.999 175.350 176.600 -0.418 0.000 0.886 28 E CA -0.490 55.784 56.400 -0.209 0.000 0.752 28 E CB 1.097 30.742 29.700 -0.092 0.000 1.133 28 E HN 0.360 nan 8.360 nan 0.000 0.414 29 F N 2.993 123.027 119.950 0.140 0.000 2.388 29 F HA 0.360 4.887 4.527 -0.000 0.000 0.358 29 F C -0.061 175.823 175.800 0.140 0.000 1.122 29 F CA -0.938 57.141 58.000 0.131 0.000 1.056 29 F CB 0.557 39.633 39.000 0.127 0.000 1.155 29 F HN 0.296 nan 8.300 nan 0.000 0.461 30 I N 4.615 125.320 120.570 0.226 0.000 2.325 30 I HA 0.391 4.561 4.170 -0.000 0.000 0.291 30 I C -0.179 176.132 176.117 0.323 0.000 1.019 30 I CA -0.371 61.065 61.300 0.226 0.000 1.302 30 I CB 0.900 38.956 38.000 0.094 0.000 1.401 30 I HN 0.252 nan 8.210 nan 0.000 0.485 31 V N 5.787 125.914 119.914 0.356 0.000 3.001 31 V HA 0.440 4.560 4.120 -0.000 0.000 0.314 31 V C 0.079 176.259 176.094 0.143 0.000 1.099 31 V CA -1.373 61.104 62.300 0.295 0.000 0.989 31 V CB 2.204 34.212 31.823 0.308 0.000 1.040 31 V HN 0.535 nan 8.190 nan 0.000 0.434 32 K N 1.160 121.433 120.400 -0.212 0.000 2.355 32 K HA 0.220 4.540 4.320 -0.000 0.000 0.270 32 K C 1.113 177.585 176.600 -0.214 0.000 1.003 32 K CA -0.186 55.760 56.287 -0.568 0.000 0.957 32 K CB 0.929 32.954 32.500 -0.792 0.000 0.939 32 K HN 0.529 nan 8.250 nan 0.000 0.482 33 R N 2.245 122.633 120.500 -0.187 0.000 2.083 33 R HA -0.191 4.149 4.340 -0.000 0.000 0.237 33 R C 1.912 178.189 176.300 -0.038 0.000 1.137 33 R CA 1.995 58.059 56.100 -0.060 0.000 0.951 33 R CB 0.042 30.311 30.300 -0.052 0.000 0.851 33 R HN 0.747 nan 8.270 nan 0.000 0.434 34 E N -0.214 119.961 120.200 -0.042 0.000 2.070 34 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 34 E C 1.777 178.411 176.600 0.057 0.000 1.004 34 E CA 1.665 58.070 56.400 0.009 0.000 0.805 34 E CB -0.871 28.854 29.700 0.041 0.000 0.744 34 E HN 0.526 nan 8.360 nan 0.000 0.451 35 H N 1.602 120.605 119.070 -0.112 0.000 2.352 35 H HA 0.032 4.588 4.556 -0.000 0.000 0.299 35 H C 2.179 177.331 175.328 -0.293 0.000 1.097 35 H CA 1.780 57.764 56.048 -0.108 0.000 1.311 35 H CB -0.642 29.148 29.762 0.046 0.000 1.377 35 H HN 0.426 nan 8.280 nan 0.000 0.504 36 A N 0.610 123.415 122.820 -0.024 0.000 1.969 36 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 36 A C 2.330 179.722 177.584 -0.320 0.000 1.169 36 A CA 0.937 52.879 52.037 -0.157 0.000 0.635 36 A CB -0.760 18.316 19.000 0.127 0.000 0.810 36 A HN 0.362 nan 8.150 nan 0.000 0.445 37 L N -0.336 120.770 121.223 -0.195 0.000 2.447 37 L HA -0.144 4.196 4.340 -0.000 0.000 0.225 37 L C 2.346 179.067 176.870 -0.248 0.000 1.148 37 L CA 1.255 55.995 54.840 -0.168 0.000 0.808 37 L CB -0.922 41.075 42.059 -0.102 0.000 0.928 37 L HN 0.309 nan 8.230 nan 0.000 0.448 38 T N -1.112 113.193 114.554 -0.416 0.000 2.869 38 T HA -0.152 4.198 4.350 -0.000 0.000 0.270 38 T C 1.097 175.600 174.700 -0.329 0.000 1.082 38 T CA 0.978 62.832 62.100 -0.409 0.000 1.123 38 T CB -0.103 68.400 68.868 -0.608 0.000 0.856 38 T HN 0.247 nan 8.240 nan 0.000 0.499 39 S N -0.073 115.404 115.700 -0.372 0.000 2.442 39 S HA 0.532 5.002 4.470 -0.000 0.000 0.297 39 S C 1.456 175.981 174.600 -0.124 0.000 1.131 39 S CA -0.495 57.599 58.200 -0.177 0.000 1.092 39 S CB 1.306 64.463 63.200 -0.071 0.000 0.998 39 S HN 0.295 nan 8.310 nan 0.000 0.478 40 G N 3.381 112.117 108.800 -0.105 0.000 2.402 40 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.216 40 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.216 40 G C 1.277 176.125 174.900 -0.087 0.000 1.162 40 G CA 1.328 46.375 45.100 -0.088 0.000 0.777 40 G HN 0.710 nan 8.290 nan 0.000 0.539 41 T N 1.544 116.019 114.554 -0.132 0.000 2.635 41 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 41 T C 2.359 177.034 174.700 -0.042 0.000 1.040 41 T CA 1.256 63.257 62.100 -0.165 0.000 1.156 41 T CB -0.227 68.395 68.868 -0.410 0.000 0.863 41 T HN 0.234 nan 8.240 nan 0.000 0.430 42 I N 0.753 121.334 120.570 0.019 0.000 2.286 42 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 42 I C 2.601 178.746 176.117 0.046 0.000 1.115 42 I CA 1.244 62.612 61.300 0.112 0.000 1.392 42 I CB -0.340 37.770 38.000 0.184 0.000 1.065 42 I HN 0.211 nan 8.210 nan 0.000 0.418 43 K N 1.133 121.530 120.400 -0.006 0.000 2.360 43 K HA -0.150 4.170 4.320 -0.000 0.000 0.201 43 K C 1.886 178.482 176.600 -0.008 0.000 1.046 43 K CA 1.291 57.568 56.287 -0.017 0.000 0.945 43 K CB 0.078 32.551 32.500 -0.044 0.000 0.750 43 K HN 0.346 nan 8.250 nan 0.000 0.464 44 A N 0.334 123.151 122.820 -0.005 0.000 1.993 44 A HA 0.082 4.402 4.320 -0.000 0.000 0.207 44 A C 1.933 179.526 177.584 0.016 0.000 1.224 44 A CA 0.141 52.178 52.037 -0.000 0.000 0.749 44 A CB -0.171 18.824 19.000 -0.009 0.000 0.884 44 A HN 0.181 nan 8.150 nan 0.000 0.467 45 M N -0.115 119.504 119.600 0.031 0.000 2.082 45 M HA -0.115 4.365 4.480 -0.000 0.000 0.258 45 M C 0.624 176.939 176.300 0.023 0.000 1.069 45 M CA 1.149 56.473 55.300 0.040 0.000 1.102 45 M CB -0.804 31.834 32.600 0.064 0.000 1.336 45 M HN 0.501 nan 8.290 nan 0.000 0.404 46 L N -4.227 117.013 121.223 0.028 0.000 2.313 46 L HA 0.811 5.151 4.340 -0.000 0.000 0.268 46 L C 0.825 177.704 176.870 0.016 0.000 1.010 46 L CA -0.110 54.744 54.840 0.022 0.000 0.814 46 L CB 0.455 42.534 42.059 0.034 0.000 1.304 46 L HN 0.432 nan 8.230 nan 0.000 0.441 47 S N -0.829 114.878 115.700 0.012 0.000 3.445 47 S HA -0.089 4.381 4.470 -0.000 0.000 0.319 47 S C 0.815 175.418 174.600 0.004 0.000 1.209 47 S CA 0.685 58.889 58.200 0.006 0.000 0.934 47 S CB -2.605 60.597 63.200 0.002 0.000 0.999 47 S HN 1.671 nan 8.310 nan 0.000 0.582 48 G N 1.135 109.939 108.800 0.007 0.000 2.299 48 G HA2 0.654 4.614 3.960 -0.000 0.000 0.256 48 G HA3 0.654 4.614 3.960 -0.000 0.000 0.256 48 G C 0.015 174.917 174.900 0.004 0.000 1.259 48 G CA 0.761 45.864 45.100 0.006 0.000 0.943 48 G HN 2.044 nan 8.290 nan 0.000 0.479 59 E N -1.080 119.141 120.200 0.035 0.000 2.299 59 E HA 0.800 5.150 4.350 -0.000 0.000 0.260 59 E C -1.315 175.282 176.600 -0.005 0.000 0.944 59 E CA -0.980 55.439 56.400 0.032 0.000 0.815 59 E CB 2.642 32.354 29.700 0.019 0.000 1.252 59 E HN 0.563 nan 8.360 nan 0.000 0.418 60 V N 1.893 121.783 119.914 -0.040 0.000 2.752 60 V HA 0.250 4.370 4.120 -0.000 0.000 0.302 60 V C -0.942 174.953 176.094 -0.332 0.000 1.133 60 V CA -1.017 61.161 62.300 -0.202 0.000 0.919 60 V CB 1.901 33.597 31.823 -0.212 0.000 1.026 60 V HN 0.572 nan 8.190 nan 0.000 0.429 61 N N 3.309 121.784 118.700 -0.376 0.000 2.417 61 N HA 0.515 5.255 4.740 -0.000 0.000 0.274 61 N C -1.570 173.704 175.510 -0.393 0.000 0.987 61 N CA -0.347 52.540 53.050 -0.272 0.000 0.912 61 N CB 1.313 39.737 38.487 -0.104 0.000 1.177 61 N HN 0.471 nan 8.380 nan 0.000 0.490 62 F N 3.075 123.085 119.950 0.100 0.000 2.303 62 F HA 0.374 4.901 4.527 -0.000 0.000 0.368 62 F C 1.464 177.288 175.800 0.041 0.000 1.105 62 F CA -0.795 57.252 58.000 0.078 0.000 1.153 62 F CB 1.111 40.171 39.000 0.100 0.000 1.362 62 F HN 0.314 nan 8.300 nan 0.000 0.511 63 R N 0.430 121.004 120.500 0.122 0.000 2.316 63 R HA -0.052 4.288 4.340 -0.000 0.000 0.202 63 R C 1.348 177.684 176.300 0.059 0.000 1.029 63 R CA 0.641 56.784 56.100 0.073 0.000 1.018 63 R CB -0.222 30.094 30.300 0.027 0.000 0.888 63 R HN 0.415 nan 8.270 nan 0.000 0.471 64 E N -0.660 119.576 120.200 0.060 0.000 2.465 64 E HA 0.246 4.596 4.350 -0.000 0.000 0.209 64 E C -0.409 176.194 176.600 0.004 0.000 0.951 64 E CA 0.148 56.549 56.400 0.001 0.000 0.997 64 E CB 0.633 30.279 29.700 -0.089 0.000 1.025 64 E HN 0.115 nan 8.360 nan 0.000 0.500 65 I N 2.445 123.042 120.570 0.046 0.000 2.315 65 I HA 0.312 4.482 4.170 -0.000 0.000 0.291 65 I C -2.232 173.893 176.117 0.013 0.000 1.006 65 I CA -2.369 58.918 61.300 -0.022 0.000 1.265 65 I CB 1.365 39.303 38.000 -0.103 0.000 1.387 65 I HN -0.143 nan 8.210 nan 0.000 0.475 66 P HA 0.222 nan 4.420 nan 0.000 0.274 66 P C 0.418 177.710 177.300 -0.013 0.000 1.256 66 P CA -0.369 62.740 63.100 0.015 0.000 0.795 66 P CB 0.771 32.489 31.700 0.029 0.000 1.038 67 S N 0.202 115.979 115.700 0.129 0.000 2.359 67 S HA -0.205 4.265 4.470 -0.000 0.000 0.224 67 S C 1.675 176.278 174.600 0.006 0.000 1.035 67 S CA 1.525 59.796 58.200 0.118 0.000 1.018 67 S CB -1.264 61.960 63.200 0.041 0.000 0.876 67 S HN 0.678 nan 8.310 nan 0.000 0.448 68 H N 0.373 119.419 119.070 -0.041 0.000 2.543 68 H HA 0.133 4.689 4.556 0.000 0.000 0.286 68 H C 1.727 177.006 175.328 -0.082 0.000 1.037 68 H CA 0.926 56.939 56.048 -0.058 0.000 1.250 68 H CB -0.605 29.135 29.762 -0.037 0.000 1.373 68 H HN 0.299 nan 8.280 nan 0.000 0.580 69 V N 1.020 120.627 119.914 -0.512 0.000 2.490 69 V HA -0.074 4.046 4.120 -0.000 0.000 0.238 69 V C 2.922 178.814 176.094 -0.338 0.000 1.056 69 V CA 0.473 62.529 62.300 -0.408 0.000 1.075 69 V CB -0.512 31.062 31.823 -0.415 0.000 0.746 69 V HN 0.235 nan 8.190 nan 0.000 0.479 70 L N 1.169 122.173 121.223 -0.365 0.000 2.189 70 L HA -0.204 4.136 4.340 -0.000 0.000 0.214 70 L C 2.659 179.085 176.870 -0.741 0.000 1.097 70 L CA 1.994 56.527 54.840 -0.511 0.000 0.764 70 L CB -0.329 41.452 42.059 -0.463 0.000 0.900 70 L HN 0.631 nan 8.230 nan 0.000 0.436 71 S N -1.324 113.994 115.700 -0.638 0.000 2.383 71 S HA -0.155 4.315 4.470 -0.000 0.000 0.227 71 S C 1.983 176.416 174.600 -0.279 0.000 1.026 71 S CA 0.448 58.343 58.200 -0.508 0.000 0.981 71 S CB -0.163 62.933 63.200 -0.174 0.000 0.818 71 S HN 0.274 nan 8.310 nan 0.000 0.472 72 K N 1.269 121.547 120.400 -0.203 0.000 2.057 72 K HA 0.103 4.423 4.320 -0.000 0.000 0.206 72 K C 2.250 178.804 176.600 -0.076 0.000 1.050 72 K CA 1.055 57.306 56.287 -0.061 0.000 0.935 72 K CB -1.012 31.473 32.500 -0.025 0.000 0.715 72 K HN 0.367 nan 8.250 nan 0.000 0.439 73 V N 1.103 120.845 119.914 -0.287 0.000 2.255 73 V HA -0.346 3.774 4.120 -0.000 0.000 0.247 73 V C 2.588 178.212 176.094 -0.784 0.000 1.051 73 V CA 1.835 63.840 62.300 -0.491 0.000 1.018 73 V CB -0.655 30.824 31.823 -0.574 0.000 0.641 73 V HN 0.292 nan 8.190 nan 0.000 0.445 74 C N -0.390 118.509 119.300 -0.668 0.000 2.413 74 C HA -0.205 4.255 4.460 -0.000 0.000 0.276 74 C C 2.861 177.764 174.990 -0.146 0.000 1.248 74 C CA 1.328 60.051 59.018 -0.492 0.000 1.742 74 C CB -1.049 26.547 27.740 -0.241 0.000 2.017 74 C HN 0.542 nan 8.230 nan 0.000 0.481 75 M N -0.775 118.805 119.600 -0.033 0.000 2.159 75 M HA -0.175 4.305 4.480 -0.000 0.000 0.263 75 M C 2.164 178.630 176.300 0.276 0.000 1.063 75 M CA 1.871 57.262 55.300 0.152 0.000 1.110 75 M CB -0.630 32.074 32.600 0.173 0.000 1.374 75 M HN 0.537 nan 8.290 nan 0.000 0.411 76 Y N 0.524 120.864 120.300 0.066 0.000 2.293 76 Y HA -0.205 4.345 4.550 -0.000 0.000 0.291 76 Y C 1.812 177.813 175.900 0.167 0.000 1.137 76 Y CA 1.372 59.391 58.100 -0.135 0.000 1.202 76 Y CB -0.116 38.054 38.460 -0.483 0.000 0.990 76 Y HN 0.023 nan 8.280 nan 0.000 0.537 77 F N 0.249 120.210 119.950 0.018 0.000 2.134 77 F HA -0.176 4.351 4.527 0.000 0.000 0.299 77 F C 2.799 178.490 175.800 -0.182 0.000 1.097 77 F CA 1.576 59.535 58.000 -0.068 0.000 1.264 77 F CB -1.715 37.330 39.000 0.075 0.000 1.001 77 F HN 0.224 nan 8.300 nan 0.000 0.479 78 T N -2.333 112.325 114.554 0.173 0.000 2.857 78 T HA -0.248 4.102 4.350 -0.000 0.000 0.266 78 T C 1.958 176.632 174.700 -0.043 0.000 1.048 78 T CA 1.152 63.294 62.100 0.070 0.000 1.139 78 T CB -1.287 67.708 68.868 0.211 0.000 0.874 78 T HN 0.294 nan 8.240 nan 0.000 0.455 79 Y N 2.521 122.760 120.300 -0.101 0.000 2.128 79 Y HA -0.072 4.478 4.550 -0.000 0.000 0.284 79 Y C 2.600 178.371 175.900 -0.214 0.000 1.154 79 Y CA 1.992 60.042 58.100 -0.083 0.000 1.149 79 Y CB -0.291 38.193 38.460 0.040 0.000 0.976 79 Y HN 0.022 nan 8.280 nan 0.000 0.505 80 K N 0.235 120.405 120.400 -0.384 0.000 2.026 80 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 80 K C 2.020 178.407 176.600 -0.355 0.000 1.048 80 K CA 1.786 57.796 56.287 -0.461 0.000 0.929 80 K CB -0.802 31.379 32.500 -0.532 0.000 0.713 80 K HN 0.344 nan 8.250 nan 0.000 0.439 81 V N 1.561 121.251 119.914 -0.373 0.000 2.594 81 V HA -0.185 3.935 4.120 -0.000 0.000 0.253 81 V C 2.601 178.497 176.094 -0.331 0.000 1.069 81 V CA 1.908 63.980 62.300 -0.380 0.000 1.082 81 V CB -0.542 30.901 31.823 -0.633 0.000 0.680 81 V HN 0.312 nan 8.190 nan 0.000 0.469 82 R N -0.675 119.584 120.500 -0.402 0.000 2.100 82 R HA -0.034 4.306 4.340 -0.000 0.000 0.220 82 R C 1.820 177.800 176.300 -0.533 0.000 1.091 82 R CA 1.607 57.411 56.100 -0.494 0.000 0.986 82 R CB -0.319 29.575 30.300 -0.676 0.000 0.888 82 R HN 0.493 nan 8.270 nan 0.000 0.444 83 Y N 0.099 120.213 120.300 -0.311 0.000 2.481 83 Y HA 0.243 4.793 4.550 -0.000 0.000 0.258 83 Y C 0.437 176.200 175.900 -0.228 0.000 1.103 83 Y CA 0.435 58.359 58.100 -0.293 0.000 1.287 83 Y CB -0.314 37.873 38.460 -0.455 0.000 1.108 83 Y HN -0.015 nan 8.280 nan 0.000 0.529 84 T N -0.562 113.939 114.554 -0.089 0.000 2.940 84 T HA 0.048 4.398 4.350 -0.000 0.000 0.309 84 T C 0.231 174.902 174.700 -0.049 0.000 1.056 84 T CA -0.325 61.733 62.100 -0.071 0.000 1.137 84 T CB 0.136 68.951 68.868 -0.089 0.000 0.976 84 T HN 0.360 nan 8.240 nan 0.000 0.547 85 N N 0.004 118.684 118.700 -0.032 0.000 2.671 85 N HA -0.160 4.580 4.740 -0.000 0.000 0.261 85 N C -0.795 174.706 175.510 -0.015 0.000 1.053 85 N CA 1.164 54.199 53.050 -0.025 0.000 0.732 85 N CB -1.256 37.212 38.487 -0.031 0.000 0.887 85 N HN 0.918 nan 8.380 nan 0.000 0.546 86 S N -1.203 114.498 115.700 0.000 0.000 2.619 86 S HA 0.559 5.029 4.470 -0.000 0.000 0.280 86 S C 1.051 175.661 174.600 0.016 0.000 1.150 86 S CA -0.029 58.183 58.200 0.020 0.000 0.978 86 S CB 1.007 64.251 63.200 0.074 0.000 1.041 86 S HN 0.350 nan 8.310 nan 0.000 0.485 87 S N 2.538 118.245 115.700 0.013 0.000 2.428 87 S HA -0.016 4.454 4.470 -0.000 0.000 0.230 87 S C 1.073 175.679 174.600 0.010 0.000 1.014 87 S CA 0.950 59.154 58.200 0.006 0.000 0.957 87 S CB -1.119 62.084 63.200 0.005 0.000 0.784 87 S HN 1.069 nan 8.310 nan 0.000 0.499 88 T N 1.468 116.039 114.554 0.029 0.000 2.867 88 T HA 0.188 4.538 4.350 -0.000 0.000 0.297 88 T C -0.072 174.629 174.700 0.001 0.000 0.989 88 T CA -0.563 61.557 62.100 0.035 0.000 1.159 88 T CB 0.225 69.142 68.868 0.081 0.000 0.928 88 T HN 0.535 nan 8.240 nan 0.000 0.538 89 E N 2.828 123.015 120.200 -0.022 0.000 2.760 89 E HA -0.045 4.305 4.350 -0.000 0.000 0.268 89 E C -0.535 175.966 176.600 -0.165 0.000 0.935 89 E CA 0.027 56.389 56.400 -0.064 0.000 0.960 89 E CB 0.263 29.939 29.700 -0.040 0.000 0.931 89 E HN 0.672 nan 8.360 nan 0.000 0.483 90 I N 6.823 127.257 120.570 -0.226 0.000 2.336 90 I HA 0.285 4.455 4.170 -0.000 0.000 0.292 90 I C -1.547 174.413 176.117 -0.262 0.000 0.991 90 I CA -2.042 58.993 61.300 -0.441 0.000 1.227 90 I CB 1.241 39.013 38.000 -0.380 0.000 1.366 90 I HN 0.569 nan 8.210 nan 0.000 0.466 91 P HA 0.233 nan 4.420 nan 0.000 0.279 91 P C -0.744 176.612 177.300 0.093 0.000 1.252 91 P CA -0.494 62.583 63.100 -0.039 0.000 0.811 91 P CB 1.111 32.822 31.700 0.018 0.000 1.035 92 E N 0.461 120.701 120.200 0.065 0.000 2.392 92 E HA 0.125 4.475 4.350 -0.000 0.000 0.264 92 E C -1.116 175.504 176.600 0.034 0.000 1.024 92 E CA -0.217 56.230 56.400 0.077 0.000 0.903 92 E CB -0.050 29.663 29.700 0.022 0.000 0.963 92 E HN 0.270 nan 8.360 nan 0.000 0.432 93 F N 6.997 126.860 119.950 -0.145 0.000 2.438 93 F HA 0.327 4.854 4.527 0.000 0.000 0.360 93 F C -1.814 173.889 175.800 -0.161 0.000 1.118 93 F CA -2.285 55.501 58.000 -0.356 0.000 1.164 93 F CB 0.458 39.177 39.000 -0.469 0.000 1.131 93 F HN 0.352 nan 8.300 nan 0.000 0.527 94 P HA 0.331 nan 4.420 nan 0.000 0.275 94 P C -1.005 176.048 177.300 -0.411 0.000 1.227 94 P CA -0.099 62.763 63.100 -0.396 0.000 0.781 94 P CB 1.795 33.294 31.700 -0.335 0.000 0.906 95 I N 1.249 121.712 120.570 -0.177 0.000 2.571 95 I HA 0.325 4.495 4.170 -0.000 0.000 0.286 95 I C 0.184 176.264 176.117 -0.063 0.000 1.134 95 I CA -1.028 60.214 61.300 -0.096 0.000 1.052 95 I CB 2.018 40.021 38.000 0.005 0.000 1.237 95 I HN 0.376 nan 8.210 nan 0.000 0.435 96 A N 7.378 130.164 122.820 -0.057 0.000 2.386 96 A HA 0.445 4.765 4.320 -0.000 0.000 0.248 96 A C -1.780 175.794 177.584 -0.017 0.000 1.082 96 A CA -0.906 51.110 52.037 -0.036 0.000 0.789 96 A CB -0.030 18.953 19.000 -0.029 0.000 1.025 96 A HN 0.567 nan 8.150 nan 0.000 0.490 97 P HA -0.180 nan 4.420 nan 0.000 0.216 97 P C 0.731 178.032 177.300 0.002 0.000 1.153 97 P CA 1.713 64.809 63.100 -0.006 0.000 0.858 97 P CB 0.144 31.839 31.700 -0.008 0.000 0.789 98 E N -1.007 119.196 120.200 0.005 0.000 2.204 98 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 98 E C 1.829 178.457 176.600 0.047 0.000 0.990 98 E CA 0.853 57.264 56.400 0.018 0.000 0.821 98 E CB -0.795 28.909 29.700 0.007 0.000 0.750 98 E HN 0.330 nan 8.360 nan 0.000 0.477 99 I N 0.114 120.712 120.570 0.047 0.000 3.427 99 I HA 0.006 4.176 4.170 -0.000 0.000 0.288 99 I C 2.081 178.206 176.117 0.013 0.000 1.249 99 I CA 0.272 61.606 61.300 0.056 0.000 1.421 99 I CB -0.076 37.949 38.000 0.042 0.000 1.086 99 I HN 0.087 nan 8.210 nan 0.000 0.448 100 A N 1.700 124.524 122.820 0.008 0.000 1.869 100 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 100 A C 2.243 179.822 177.584 -0.008 0.000 1.203 100 A CA 1.761 53.797 52.037 -0.002 0.000 0.638 100 A CB -0.956 18.044 19.000 -0.000 0.000 0.831 100 A HN 0.376 nan 8.150 nan 0.000 0.450 101 L N -1.120 120.102 121.223 -0.002 0.000 2.046 101 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 101 L C 2.638 179.500 176.870 -0.014 0.000 1.077 101 L CA 1.845 56.682 54.840 -0.005 0.000 0.747 101 L CB -0.579 41.481 42.059 0.003 0.000 0.896 101 L HN 0.502 nan 8.230 nan 0.000 0.432 102 E N -0.196 119.995 120.200 -0.015 0.000 2.112 102 E HA -0.161 4.189 4.350 -0.000 0.000 0.190 102 E C 2.317 178.871 176.600 -0.077 0.000 0.979 102 E CA 0.542 56.916 56.400 -0.044 0.000 0.814 102 E CB 0.012 29.681 29.700 -0.052 0.000 0.762 102 E HN 0.389 nan 8.360 nan 0.000 0.460 103 L N 1.146 122.324 121.223 -0.076 0.000 2.046 103 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 103 L C 2.402 179.222 176.870 -0.084 0.000 1.077 103 L CA 0.901 55.685 54.840 -0.094 0.000 0.747 103 L CB -0.168 41.850 42.059 -0.067 0.000 0.896 103 L HN 0.288 nan 8.230 nan 0.000 0.432 104 L N -0.486 120.703 121.223 -0.058 0.000 1.990 104 L HA -0.327 4.013 4.340 -0.000 0.000 0.213 104 L C 2.650 179.497 176.870 -0.038 0.000 1.072 104 L CA 1.821 56.631 54.840 -0.049 0.000 0.755 104 L CB -0.121 41.920 42.059 -0.030 0.000 0.889 104 L HN 0.329 nan 8.230 nan 0.000 0.432 105 M N -1.130 118.453 119.600 -0.029 0.000 2.175 105 M HA -0.164 4.316 4.480 -0.000 0.000 0.264 105 M C 2.350 178.657 176.300 0.010 0.000 1.063 105 M CA 1.628 56.923 55.300 -0.008 0.000 1.119 105 M CB -0.521 32.068 32.600 -0.018 0.000 1.377 105 M HN 0.383 nan 8.290 nan 0.000 0.415 106 A N 0.633 123.433 122.820 -0.032 0.000 1.898 106 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 106 A C 2.420 179.995 177.584 -0.015 0.000 1.181 106 A CA 1.809 53.829 52.037 -0.028 0.000 0.620 106 A CB -0.892 18.034 19.000 -0.124 0.000 0.819 106 A HN 0.471 nan 8.150 nan 0.000 0.442 107 A N 0.246 123.022 122.820 -0.073 0.000 1.902 107 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 107 A C 1.984 179.532 177.584 -0.060 0.000 1.181 107 A CA 2.133 54.105 52.037 -0.108 0.000 0.623 107 A CB -0.729 18.171 19.000 -0.166 0.000 0.818 107 A HN 0.578 nan 8.150 nan 0.000 0.443 108 N N -1.027 117.663 118.700 -0.015 0.000 2.120 108 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 108 N C 1.346 176.890 175.510 0.058 0.000 1.024 108 N CA 1.786 54.844 53.050 0.013 0.000 0.852 108 N CB -0.450 38.054 38.487 0.028 0.000 1.003 108 N HN 0.430 nan 8.380 nan 0.000 0.424 109 F N 0.597 120.523 119.950 -0.041 0.000 2.259 109 F HA 0.163 4.690 4.527 -0.000 0.000 0.298 109 F C 1.621 177.418 175.800 -0.005 0.000 1.088 109 F CA 0.868 58.858 58.000 -0.016 0.000 1.358 109 F CB -0.164 38.828 39.000 -0.013 0.000 1.040 109 F HN 0.030 nan 8.300 nan 0.000 0.505 110 L N 0.006 121.079 121.223 -0.250 0.000 2.492 110 L HA -0.004 4.336 4.340 -0.000 0.000 0.223 110 L C 0.196 176.952 176.870 -0.191 0.000 1.132 110 L CA 0.909 55.575 54.840 -0.290 0.000 0.850 110 L CB -0.765 41.231 42.059 -0.104 0.000 0.966 110 L HN 0.144 nan 8.230 nan 0.000 0.454 111 D N 0.252 120.564 120.400 -0.147 0.000 2.848 111 D HA -0.184 4.456 4.640 -0.000 0.000 0.245 111 D C -0.401 175.855 176.300 -0.075 0.000 1.122 111 D CA 0.708 54.647 54.000 -0.103 0.000 0.769 111 D CB -0.914 39.818 40.800 -0.112 0.000 1.025 111 D HN 0.467 nan 8.370 nan 0.000 0.423 112 C N 0.000 119.256 119.300 -0.074 0.000 2.653 112 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 112 C CA 0.000 58.986 59.018 -0.052 0.000 1.963 112 C CB 0.000 27.770 27.740 0.050 0.000 2.134 112 C HN 0.000 nan 8.230 nan 0.000 0.568