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 1sqv_1_F DATA FIRST_RESID 6 DATA SEQUENCE VSASSRWLEG IRKWYYNAAG FNKLGLMRDD TIHENDDVKE AIRRLPENLY DATA SEQUENCE DDRVFRIKRA LDLSMRQQIL PKEQWTKYEE DKSYLEPYLK EVIRERKERE DATA SEQUENCE EWAKK 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.112 176.094 0.030 0.000 1.182 6 V CA 0.000 62.317 62.300 0.028 0.000 1.235 6 V CB 0.000 31.837 31.823 0.023 0.000 1.184 7 S N 0.317 116.040 115.700 0.038 0.000 2.571 7 S HA 0.857 5.327 4.470 0.000 0.000 0.284 7 S C 0.785 175.417 174.600 0.053 0.000 1.128 7 S CA 0.124 58.348 58.200 0.041 0.000 0.970 7 S CB 2.215 65.442 63.200 0.044 0.000 1.039 7 S HN 0.760 nan 8.310 nan 0.000 0.485 8 A N 2.800 125.646 122.820 0.044 0.000 1.908 8 A HA -0.086 4.234 4.320 0.000 0.000 0.218 8 A C 2.252 179.890 177.584 0.089 0.000 1.181 8 A CA 2.120 54.188 52.037 0.051 0.000 0.627 8 A CB -1.217 17.791 19.000 0.015 0.000 0.818 8 A HN 1.266 nan 8.150 nan 0.000 0.445 9 S N -1.683 114.064 115.700 0.078 0.000 2.414 9 S HA -0.011 4.459 4.470 0.000 0.000 0.227 9 S C 1.943 176.655 174.600 0.186 0.000 1.022 9 S CA 1.302 59.575 58.200 0.122 0.000 0.958 9 S CB -0.404 62.834 63.200 0.063 0.000 0.797 9 S HN 0.333 nan 8.310 nan 0.000 0.493 10 S N 0.913 116.689 115.700 0.128 0.000 2.489 10 S HA 0.208 4.678 4.470 0.000 0.000 0.228 10 S C 1.839 176.510 174.600 0.119 0.000 0.995 10 S CA 0.013 58.282 58.200 0.115 0.000 0.934 10 S CB -0.303 62.945 63.200 0.080 0.000 0.771 10 S HN 0.481 nan 8.310 nan 0.000 0.522 11 R N -0.356 120.224 120.500 0.133 0.000 2.235 11 R HA -0.041 4.299 4.340 0.000 0.000 0.213 11 R C 1.945 178.356 176.300 0.186 0.000 1.059 11 R CA 0.694 56.875 56.100 0.136 0.000 0.997 11 R CB -0.123 30.252 30.300 0.124 0.000 0.884 11 R HN 0.602 nan 8.270 nan 0.000 0.462 12 W N 0.486 121.798 121.300 0.021 0.000 2.526 12 W HA -0.136 4.524 4.660 0.000 0.000 0.294 12 W C 1.497 178.028 176.519 0.021 0.000 1.181 12 W CA 0.256 57.609 57.345 0.013 0.000 1.373 12 W CB -0.283 29.179 29.460 0.003 0.000 1.112 12 W HN 0.068 nan 8.180 nan 0.000 0.545 13 L N 1.938 123.216 121.223 0.092 0.000 2.079 13 L HA -0.245 4.095 4.340 0.000 0.000 0.210 13 L C 2.327 179.168 176.870 -0.049 0.000 1.081 13 L CA 2.443 57.277 54.840 -0.010 0.000 0.752 13 L CB -0.837 41.266 42.059 0.073 0.000 0.896 13 L HN -0.134 nan 8.230 nan 0.000 0.433 14 E N -0.376 119.824 120.200 0.001 0.000 2.110 14 E HA -0.144 4.206 4.350 0.000 0.000 0.193 14 E C 2.081 178.614 176.600 -0.112 0.000 0.988 14 E CA 1.344 57.744 56.400 0.001 0.000 0.804 14 E CB -0.641 29.099 29.700 0.067 0.000 0.745 14 E HN 0.567 nan 8.360 nan 0.000 0.458 15 G N -0.050 108.648 108.800 -0.171 0.000 2.421 15 G HA2 -0.161 3.799 3.960 0.000 0.000 0.217 15 G HA3 -0.161 3.799 3.960 0.000 0.000 0.217 15 G C 1.632 176.339 174.900 -0.321 0.000 1.143 15 G CA 0.606 45.552 45.100 -0.257 0.000 0.784 15 G HN 0.251 nan 8.290 nan 0.000 0.541 16 I N 0.085 120.403 120.570 -0.420 0.000 2.142 16 I HA -0.144 4.026 4.170 0.000 0.000 0.240 16 I C 3.012 179.159 176.117 0.050 0.000 1.078 16 I CA 0.970 62.128 61.300 -0.237 0.000 1.343 16 I CB -0.211 37.609 38.000 -0.301 0.000 1.046 16 I HN 0.048 nan 8.210 nan 0.000 0.405 17 R N 0.677 121.162 120.500 -0.026 0.000 2.096 17 R HA -0.235 4.105 4.340 0.000 0.000 0.240 17 R C 2.362 178.543 176.300 -0.199 0.000 1.139 17 R CA 1.657 57.759 56.100 0.003 0.000 0.952 17 R CB -0.307 30.018 30.300 0.040 0.000 0.854 17 R HN 0.269 nan 8.270 nan 0.000 0.436 18 K N -0.392 119.708 120.400 -0.500 0.000 2.148 18 K HA -0.194 4.126 4.320 0.000 0.000 0.204 18 K C 1.834 178.286 176.600 -0.247 0.000 1.050 18 K CA 1.244 57.074 56.287 -0.762 0.000 0.942 18 K CB -0.122 31.959 32.500 -0.698 0.000 0.724 18 K HN 0.213 nan 8.250 nan 0.000 0.446 19 W N 0.653 121.813 121.300 -0.235 0.000 2.352 19 W HA -0.301 4.359 4.660 0.000 0.000 0.322 19 W C 1.927 178.387 176.519 -0.098 0.000 1.208 19 W CA 1.906 59.165 57.345 -0.143 0.000 1.286 19 W CB -1.002 28.369 29.460 -0.148 0.000 1.167 19 W HN 0.137 nan 8.180 nan 0.000 0.469 20 Y N -0.005 120.091 120.300 -0.339 0.000 2.193 20 Y HA -0.365 4.185 4.550 0.000 0.000 0.285 20 Y C 2.489 178.121 175.900 -0.447 0.000 1.166 20 Y CA 2.523 60.269 58.100 -0.591 0.000 1.181 20 Y CB -1.372 37.012 38.460 -0.127 0.000 0.976 20 Y HN 0.253 nan 8.280 nan 0.000 0.520 21 Y N 0.682 120.755 120.300 -0.378 0.000 2.097 21 Y HA -0.310 4.240 4.550 0.000 0.000 0.282 21 Y C 2.309 177.848 175.900 -0.601 0.000 1.152 21 Y CA 2.418 60.283 58.100 -0.392 0.000 1.136 21 Y CB -0.811 37.575 38.460 -0.124 0.000 0.975 21 Y HN 0.177 nan 8.280 nan 0.000 0.498 22 N N -0.248 118.257 118.700 -0.324 0.000 2.223 22 N HA -0.142 4.598 4.740 0.000 0.000 0.185 22 N C 1.774 176.930 175.510 -0.590 0.000 1.016 22 N CA 1.204 54.039 53.050 -0.359 0.000 0.863 22 N CB -0.328 38.064 38.487 -0.158 0.000 0.983 22 N HN 0.514 nan 8.380 nan 0.000 0.429 23 A N 0.498 122.831 122.820 -0.811 0.000 1.872 23 A HA 0.127 4.447 4.320 0.000 0.000 0.214 23 A C 2.277 179.384 177.584 -0.795 0.000 1.187 23 A CA 1.470 52.984 52.037 -0.873 0.000 0.614 23 A CB -1.096 17.082 19.000 -1.369 0.000 0.826 23 A HN 0.295 nan 8.150 nan 0.000 0.442 24 A N -1.099 121.124 122.820 -0.994 0.000 1.903 24 A HA 0.192 4.512 4.320 0.000 0.000 0.219 24 A C 2.199 179.394 177.584 -0.648 0.000 1.191 24 A CA 2.252 53.813 52.037 -0.793 0.000 0.638 24 A CB -1.461 17.055 19.000 -0.806 0.000 0.823 24 A HN 2.143 nan 8.150 nan 0.000 0.451 25 G N -1.795 106.472 108.800 -0.889 0.000 2.225 25 G HA2 -0.286 3.674 3.960 0.000 0.000 0.264 25 G HA3 -0.286 3.674 3.960 0.000 0.000 0.264 25 G C 0.352 174.931 174.900 -0.535 0.000 1.060 25 G CA 0.686 45.350 45.100 -0.727 0.000 0.833 25 G HN 1.172 nan 8.290 nan 0.000 0.498 26 F N 0.271 119.953 119.950 -0.446 0.000 2.234 26 F HA 0.005 4.532 4.527 0.000 0.000 0.296 26 F C 2.224 177.835 175.800 -0.314 0.000 1.089 26 F CA 0.643 58.440 58.000 -0.338 0.000 1.343 26 F CB -0.912 37.928 39.000 -0.267 0.000 1.040 26 F HN 0.235 nan 8.300 nan 0.000 0.498 27 N N 2.071 120.573 118.700 -0.331 0.000 2.182 27 N HA -0.321 4.419 4.740 0.000 0.000 0.200 27 N C 1.361 176.670 175.510 -0.334 0.000 0.989 27 N CA 2.225 55.135 53.050 -0.233 0.000 0.907 27 N CB -0.886 37.428 38.487 -0.287 0.000 1.048 27 N HN 0.481 nan 8.380 nan 0.000 0.494 28 K N 0.414 120.403 120.400 -0.685 0.000 2.283 28 K HA 0.045 4.365 4.320 0.000 0.000 0.202 28 K C 0.950 177.282 176.600 -0.448 0.000 1.048 28 K CA 0.639 56.281 56.287 -1.075 0.000 0.948 28 K CB -0.027 31.857 32.500 -1.028 0.000 0.742 28 K HN 0.322 nan 8.250 nan 0.000 0.458 29 L N 0.037 121.115 121.223 -0.242 0.000 3.094 29 L HA 0.278 4.618 4.340 0.000 0.000 0.254 29 L C 0.816 177.658 176.870 -0.047 0.000 1.298 29 L CA -0.323 54.453 54.840 -0.108 0.000 1.050 29 L CB 0.559 42.555 42.059 -0.105 0.000 1.420 29 L HN 0.155 nan 8.230 nan 0.000 0.548 30 G N 0.388 109.191 108.800 0.005 0.000 2.219 30 G HA2 -0.319 3.641 3.960 0.000 0.000 0.271 30 G HA3 -0.319 3.641 3.960 0.000 0.000 0.271 30 G C 0.427 175.365 174.900 0.063 0.000 0.991 30 G CA 0.469 45.603 45.100 0.057 0.000 0.685 30 G HN 0.361 nan 8.290 nan 0.000 0.531 31 L N -0.504 120.757 121.223 0.063 0.000 2.452 31 L HA 0.526 4.866 4.340 0.000 0.000 0.267 31 L C 1.221 178.224 176.870 0.222 0.000 1.188 31 L CA -0.169 54.730 54.840 0.100 0.000 0.821 31 L CB 0.726 42.821 42.059 0.060 0.000 1.102 31 L HN 0.150 nan 8.230 nan 0.000 0.470 32 M N 1.179 120.886 119.600 0.178 0.000 2.598 32 M HA 0.311 4.791 4.480 0.000 0.000 0.317 32 M C 1.107 177.404 176.300 -0.005 0.000 1.201 32 M CA -0.539 54.902 55.300 0.235 0.000 0.971 32 M CB 2.069 34.835 32.600 0.277 0.000 1.657 32 M HN 0.534 nan 8.290 nan 0.000 0.470 33 R N 0.687 121.219 120.500 0.053 0.000 2.117 33 R HA -0.186 4.154 4.340 0.000 0.000 0.243 33 R C 0.595 176.706 176.300 -0.315 0.000 1.143 33 R CA 2.035 57.964 56.100 -0.284 0.000 0.968 33 R CB -0.003 30.358 30.300 0.102 0.000 0.863 33 R HN 0.679 nan 8.270 nan 0.000 0.444 34 D N 0.385 120.634 120.400 -0.250 0.000 2.317 34 D HA -0.082 4.558 4.640 0.000 0.000 0.211 34 D C 1.032 177.201 176.300 -0.219 0.000 0.966 34 D CA 0.744 54.525 54.000 -0.365 0.000 0.876 34 D CB -0.179 40.129 40.800 -0.820 0.000 0.927 34 D HN 0.269 nan 8.370 nan 0.000 0.519 35 D N -0.474 119.872 120.400 -0.090 0.000 2.264 35 D HA -0.100 4.540 4.640 0.000 0.000 0.208 35 D C 1.986 178.202 176.300 -0.140 0.000 0.966 35 D CA 1.157 55.132 54.000 -0.042 0.000 0.864 35 D CB -0.331 40.459 40.800 -0.016 0.000 0.933 35 D HN 0.335 nan 8.370 nan 0.000 0.499 36 T N -1.943 112.453 114.554 -0.263 0.000 3.044 36 T HA 0.082 4.432 4.350 0.000 0.000 0.250 36 T C 1.055 175.643 174.700 -0.187 0.000 1.081 36 T CA -0.518 61.404 62.100 -0.296 0.000 1.040 36 T CB 0.279 68.796 68.868 -0.585 0.000 0.962 36 T HN -0.073 nan 8.240 nan 0.000 0.506 37 I N 3.733 124.215 120.570 -0.145 0.000 2.826 37 I HA 0.022 4.192 4.170 0.000 0.000 0.295 37 I C 0.562 176.693 176.117 0.024 0.000 1.213 37 I CA -0.217 61.045 61.300 -0.063 0.000 1.436 37 I CB -0.098 37.864 38.000 -0.065 0.000 1.348 37 I HN 0.375 nan 8.210 nan 0.000 0.570 38 H N 7.602 126.635 119.070 -0.062 0.000 3.157 38 H HA -0.011 4.545 4.556 0.000 0.000 0.299 38 H C -0.122 175.188 175.328 -0.031 0.000 0.961 38 H CA 0.510 56.532 56.048 -0.042 0.000 1.428 38 H CB 0.096 29.840 29.762 -0.031 0.000 1.459 38 H HN 0.460 nan 8.280 nan 0.000 0.566 39 E N 4.792 125.119 120.200 0.211 0.000 1.944 39 E HA -0.000 4.350 4.350 0.000 0.000 0.272 39 E C 0.079 176.548 176.600 -0.218 0.000 1.195 39 E CA -0.321 56.080 56.400 0.001 0.000 0.926 39 E CB 0.053 29.782 29.700 0.047 0.000 1.051 39 E HN 0.668 nan 8.360 nan 0.000 0.404 40 N N 1.746 120.287 118.700 -0.264 0.000 2.604 40 N HA 0.102 4.842 4.740 0.000 0.000 0.297 40 N C 0.330 175.779 175.510 -0.102 0.000 1.266 40 N CA -0.579 52.337 53.050 -0.223 0.000 0.961 40 N CB 0.500 38.836 38.487 -0.252 0.000 1.166 40 N HN -0.047 nan 8.380 nan 0.000 0.601 41 D N -0.486 119.869 120.400 -0.076 0.000 2.116 41 D HA -0.154 4.486 4.640 0.000 0.000 0.193 41 D C 0.809 177.092 176.300 -0.029 0.000 0.998 41 D CA 1.470 55.446 54.000 -0.041 0.000 0.836 41 D CB -0.406 40.375 40.800 -0.032 0.000 0.951 41 D HN 0.559 nan 8.370 nan 0.000 0.449 42 D N -0.005 120.376 120.400 -0.031 0.000 2.104 42 D HA -0.116 4.525 4.640 0.000 0.000 0.194 42 D C 2.303 178.598 176.300 -0.007 0.000 0.994 42 D CA 0.506 54.497 54.000 -0.014 0.000 0.830 42 D CB -0.497 40.294 40.800 -0.014 0.000 0.959 42 D HN 0.087 nan 8.370 nan 0.000 0.452 43 V N 0.535 120.435 119.914 -0.024 0.000 2.295 43 V HA -0.246 3.874 4.120 0.000 0.000 0.246 43 V C 2.401 178.496 176.094 0.002 0.000 1.049 43 V CA 1.596 63.889 62.300 -0.012 0.000 1.024 43 V CB -0.391 31.417 31.823 -0.026 0.000 0.648 43 V HN 0.120 nan 8.190 nan 0.000 0.447 44 K N -0.192 120.203 120.400 -0.007 0.000 2.074 44 K HA -0.289 4.031 4.320 0.000 0.000 0.209 44 K C 2.174 178.780 176.600 0.010 0.000 1.048 44 K CA 2.126 58.416 56.287 0.006 0.000 0.926 44 K CB -0.159 32.339 32.500 -0.004 0.000 0.713 44 K HN 0.476 nan 8.250 nan 0.000 0.444 45 E N 0.137 120.340 120.200 0.004 0.000 2.072 45 E HA -0.083 4.267 4.350 0.000 0.000 0.190 45 E C 1.625 178.229 176.600 0.006 0.000 0.982 45 E CA 1.422 57.824 56.400 0.004 0.000 0.803 45 E CB -0.191 29.513 29.700 0.007 0.000 0.755 45 E HN 0.307 nan 8.360 nan 0.000 0.453 46 A N 1.219 124.052 122.820 0.022 0.000 1.933 46 A HA -0.121 4.199 4.320 0.000 0.000 0.218 46 A C 2.204 179.765 177.584 -0.040 0.000 1.175 46 A CA 1.520 53.574 52.037 0.028 0.000 0.628 46 A CB -0.767 18.284 19.000 0.084 0.000 0.814 46 A HN 0.410 nan 8.150 nan 0.000 0.444 47 I N -1.084 119.492 120.570 0.011 0.000 2.226 47 I HA -0.244 3.926 4.170 0.000 0.000 0.245 47 I C 2.558 178.691 176.117 0.028 0.000 1.100 47 I CA 1.651 62.986 61.300 0.057 0.000 1.374 47 I CB -1.020 37.051 38.000 0.118 0.000 1.057 47 I HN 0.366 nan 8.210 nan 0.000 0.413 48 R N 1.316 121.806 120.500 -0.017 0.000 2.103 48 R HA -0.166 4.174 4.340 0.000 0.000 0.242 48 R C 2.361 178.595 176.300 -0.111 0.000 1.142 48 R CA 1.705 57.763 56.100 -0.070 0.000 0.960 48 R CB -0.111 30.161 30.300 -0.047 0.000 0.858 48 R HN 0.270 nan 8.270 nan 0.000 0.439 49 R N -0.125 120.304 120.500 -0.119 0.000 2.307 49 R HA 0.114 4.454 4.340 0.000 0.000 0.199 49 R C 0.188 176.274 176.300 -0.357 0.000 1.000 49 R CA 0.089 56.095 56.100 -0.157 0.000 1.023 49 R CB 0.067 30.337 30.300 -0.050 0.000 0.908 49 R HN 0.120 nan 8.270 nan 0.000 0.473 50 L N 2.018 123.016 121.223 -0.376 0.000 2.426 50 L HA 0.186 4.526 4.340 0.000 0.000 0.271 50 L C -1.892 174.874 176.870 -0.174 0.000 1.169 50 L CA -2.034 52.553 54.840 -0.421 0.000 0.836 50 L CB 0.301 42.270 42.059 -0.150 0.000 1.112 50 L HN -0.110 nan 8.230 nan 0.000 0.465 51 P HA 0.010 nan 4.420 nan 0.000 0.271 51 P C 0.330 177.638 177.300 0.014 0.000 1.233 51 P CA -0.370 62.725 63.100 -0.009 0.000 0.789 51 P CB 0.671 32.400 31.700 0.049 0.000 0.951 52 E N 1.868 122.075 120.200 0.013 0.000 2.049 52 E HA -0.296 4.054 4.350 0.000 0.000 0.198 52 E C 1.546 178.191 176.600 0.076 0.000 1.007 52 E CA 2.536 58.956 56.400 0.035 0.000 0.809 52 E CB -0.831 28.876 29.700 0.011 0.000 0.749 52 E HN 0.625 nan 8.360 nan 0.000 0.450 53 N N -0.377 118.345 118.700 0.036 0.000 2.084 53 N HA -0.170 4.570 4.740 0.000 0.000 0.190 53 N C 1.954 177.455 175.510 -0.015 0.000 1.030 53 N CA 1.718 54.777 53.050 0.014 0.000 0.849 53 N CB -0.531 37.958 38.487 0.003 0.000 1.012 53 N HN 0.218 nan 8.380 nan 0.000 0.423 54 L N -1.140 120.066 121.223 -0.028 0.000 2.017 54 L HA -0.155 4.185 4.340 0.000 0.000 0.208 54 L C 2.470 179.249 176.870 -0.151 0.000 1.073 54 L CA 1.388 56.146 54.840 -0.136 0.000 0.745 54 L CB -0.789 41.199 42.059 -0.119 0.000 0.894 54 L HN 0.212 nan 8.230 nan 0.000 0.432 55 Y N 1.424 121.646 120.300 -0.129 0.000 2.081 55 Y HA -0.347 4.203 4.550 0.000 0.000 0.280 55 Y C 2.369 178.234 175.900 -0.059 0.000 1.163 55 Y CA 2.060 60.108 58.100 -0.087 0.000 1.135 55 Y CB -0.231 38.189 38.460 -0.068 0.000 0.970 55 Y HN 0.243 nan 8.280 nan 0.000 0.498 56 D N -0.165 120.253 120.400 0.030 0.000 2.219 56 D HA -0.150 4.490 4.640 0.000 0.000 0.205 56 D C 1.607 177.869 176.300 -0.062 0.000 0.970 56 D CA 1.433 55.423 54.000 -0.018 0.000 0.851 56 D CB -0.270 40.561 40.800 0.051 0.000 0.943 56 D HN 0.486 nan 8.370 nan 0.000 0.488 57 D N 0.361 120.711 120.400 -0.084 0.000 2.120 57 D HA -0.083 4.557 4.640 0.000 0.000 0.202 57 D C 2.031 178.279 176.300 -0.087 0.000 0.972 57 D CA 0.384 54.350 54.000 -0.057 0.000 0.837 57 D CB -0.161 40.575 40.800 -0.107 0.000 0.989 57 D HN 0.121 nan 8.370 nan 0.000 0.469 58 R N 1.078 121.445 120.500 -0.222 0.000 2.096 58 R HA -0.162 4.178 4.340 0.000 0.000 0.240 58 R C 2.281 178.474 176.300 -0.178 0.000 1.139 58 R CA 1.771 57.749 56.100 -0.203 0.000 0.952 58 R CB -0.522 29.646 30.300 -0.219 0.000 0.854 58 R HN 0.222 nan 8.270 nan 0.000 0.436 59 V N -0.149 119.605 119.914 -0.267 0.000 2.427 59 V HA -0.178 3.942 4.120 0.000 0.000 0.248 59 V C 1.975 178.035 176.094 -0.057 0.000 1.051 59 V CA 1.912 64.088 62.300 -0.207 0.000 1.048 59 V CB -0.749 30.908 31.823 -0.276 0.000 0.666 59 V HN 0.342 nan 8.190 nan 0.000 0.456 60 F N 1.526 121.398 119.950 -0.129 0.000 2.113 60 F HA 0.058 4.585 4.527 0.000 0.000 0.297 60 F C 2.560 178.326 175.800 -0.055 0.000 1.103 60 F CA 2.045 59.999 58.000 -0.076 0.000 1.248 60 F CB -0.482 38.482 39.000 -0.060 0.000 0.999 60 F HN 0.064 nan 8.300 nan 0.000 0.475 61 R N 0.382 120.775 120.500 -0.179 0.000 2.115 61 R HA -0.225 4.115 4.340 0.000 0.000 0.239 61 R C 2.267 178.424 176.300 -0.238 0.000 1.133 61 R CA 2.546 58.518 56.100 -0.213 0.000 0.935 61 R CB -0.878 29.388 30.300 -0.056 0.000 0.853 61 R HN 0.352 nan 8.270 nan 0.000 0.433 62 I N 0.649 121.120 120.570 -0.165 0.000 2.208 62 I HA -0.320 3.850 4.170 0.000 0.000 0.245 62 I C 2.560 178.572 176.117 -0.175 0.000 1.097 62 I CA 1.388 62.602 61.300 -0.143 0.000 1.363 62 I CB -0.350 37.589 38.000 -0.103 0.000 1.051 62 I HN 0.182 nan 8.210 nan 0.000 0.413 63 K N 0.856 121.126 120.400 -0.217 0.000 2.097 63 K HA -0.183 4.137 4.320 0.000 0.000 0.206 63 K C 2.436 178.875 176.600 -0.268 0.000 1.049 63 K CA 1.106 57.275 56.287 -0.197 0.000 0.933 63 K CB -0.055 32.377 32.500 -0.112 0.000 0.717 63 K HN 0.156 nan 8.250 nan 0.000 0.442 64 R N 0.062 120.271 120.500 -0.486 0.000 2.092 64 R HA -0.088 4.252 4.340 0.000 0.000 0.231 64 R C 2.007 178.172 176.300 -0.225 0.000 1.119 64 R CA 1.310 57.150 56.100 -0.433 0.000 0.970 64 R CB -0.125 29.782 30.300 -0.656 0.000 0.864 64 R HN 0.216 nan 8.270 nan 0.000 0.440 65 A N 0.982 123.682 122.820 -0.200 0.000 1.872 65 A HA -0.066 4.255 4.320 0.000 0.000 0.214 65 A C 2.227 179.750 177.584 -0.102 0.000 1.187 65 A CA 0.802 52.762 52.037 -0.129 0.000 0.614 65 A CB -0.486 18.445 19.000 -0.114 0.000 0.826 65 A HN 0.280 nan 8.150 nan 0.000 0.442 66 L N -0.229 120.933 121.223 -0.102 0.000 2.079 66 L HA -0.216 4.124 4.340 0.000 0.000 0.210 66 L C 2.323 179.154 176.870 -0.065 0.000 1.081 66 L CA 1.762 56.556 54.840 -0.076 0.000 0.752 66 L CB -0.648 41.369 42.059 -0.070 0.000 0.896 66 L HN 0.536 nan 8.230 nan 0.000 0.433 67 D N 0.354 120.710 120.400 -0.074 0.000 2.104 67 D HA -0.203 4.437 4.640 0.000 0.000 0.194 67 D C 2.207 178.480 176.300 -0.046 0.000 0.994 67 D CA 1.415 55.382 54.000 -0.054 0.000 0.830 67 D CB -0.012 40.754 40.800 -0.057 0.000 0.959 67 D HN 0.180 nan 8.370 nan 0.000 0.452 68 L N -0.051 121.138 121.223 -0.055 0.000 2.017 68 L HA -0.145 4.195 4.340 0.000 0.000 0.208 68 L C 2.689 179.533 176.870 -0.044 0.000 1.073 68 L CA 1.374 56.188 54.840 -0.043 0.000 0.745 68 L CB -0.817 41.212 42.059 -0.049 0.000 0.894 68 L HN 0.089 nan 8.230 nan 0.000 0.432 69 S N -0.293 115.375 115.700 -0.054 0.000 2.370 69 S HA -0.285 4.185 4.470 0.000 0.000 0.226 69 S C 2.084 176.660 174.600 -0.041 0.000 1.033 69 S CA 1.750 59.919 58.200 -0.052 0.000 1.011 69 S CB -0.262 62.903 63.200 -0.059 0.000 0.852 69 S HN 0.386 nan 8.310 nan 0.000 0.457 70 M N 1.864 121.442 119.600 -0.037 0.000 2.065 70 M HA -0.154 4.326 4.480 0.000 0.000 0.259 70 M C 1.917 178.204 176.300 -0.022 0.000 1.069 70 M CA 1.954 57.237 55.300 -0.028 0.000 1.110 70 M CB -0.473 32.112 32.600 -0.025 0.000 1.328 70 M HN 0.439 nan 8.290 nan 0.000 0.405 71 R N 0.122 120.610 120.500 -0.021 0.000 2.325 71 R HA 0.061 4.401 4.340 0.000 0.000 0.214 71 R C 0.077 176.368 176.300 -0.015 0.000 0.961 71 R CA 0.096 56.187 56.100 -0.014 0.000 1.086 71 R CB -0.303 29.991 30.300 -0.009 0.000 1.037 71 R HN 0.472 nan 8.270 nan 0.000 0.493 72 Q N 0.231 120.018 119.800 -0.022 0.000 2.481 72 Q HA -0.198 4.142 4.340 0.000 0.000 0.272 72 Q C -0.488 175.499 176.000 -0.021 0.000 1.157 72 Q CA 1.308 57.096 55.803 -0.024 0.000 0.935 72 Q CB -1.092 27.634 28.738 -0.020 0.000 1.338 72 Q HN 0.623 nan 8.270 nan 0.000 0.494 73 Q N -0.789 118.999 119.800 -0.019 0.000 2.699 73 Q HA 0.783 5.123 4.340 0.000 0.000 0.240 73 Q C -0.331 175.660 176.000 -0.014 0.000 1.033 73 Q CA -0.898 54.901 55.803 -0.006 0.000 0.938 73 Q CB 1.479 30.221 28.738 0.007 0.000 1.312 73 Q HN 0.220 nan 8.270 nan 0.000 0.507 74 I N -0.239 120.341 120.570 0.017 0.000 2.984 74 I HA 0.242 4.412 4.170 0.000 0.000 0.303 74 I C -1.122 175.068 176.117 0.121 0.000 1.381 74 I CA -0.434 60.882 61.300 0.027 0.000 0.988 74 I CB 1.992 40.004 38.000 0.019 0.000 1.307 74 I HN 0.441 nan 8.210 nan 0.000 0.460 75 L N 4.631 125.973 121.223 0.199 0.000 2.472 75 L HA 0.355 4.695 4.340 0.000 0.000 0.260 75 L C -2.054 175.024 176.870 0.347 0.000 1.209 75 L CA -1.558 53.449 54.840 0.278 0.000 0.817 75 L CB -0.068 42.184 42.059 0.322 0.000 1.106 75 L HN 0.342 nan 8.230 nan 0.000 0.479 76 P HA -0.055 nan 4.420 nan 0.000 0.263 76 P C 0.200 177.338 177.300 -0.270 0.000 1.175 76 P CA 0.290 63.385 63.100 -0.007 0.000 0.761 76 P CB 0.467 32.154 31.700 -0.021 0.000 0.794 77 K N 2.590 122.592 120.400 -0.664 0.000 2.113 77 K HA -0.244 4.076 4.320 0.000 0.000 0.208 77 K C 1.458 177.569 176.600 -0.816 0.000 1.047 77 K CA 1.828 57.216 56.287 -1.498 0.000 0.928 77 K CB -0.020 31.796 32.500 -1.140 0.000 0.716 77 K HN 0.476 nan 8.250 nan 0.000 0.446 78 E N 0.271 120.237 120.200 -0.390 0.000 2.086 78 E HA -0.255 4.095 4.350 0.000 0.000 0.200 78 E C 1.877 178.432 176.600 -0.076 0.000 1.012 78 E CA 1.422 57.715 56.400 -0.178 0.000 0.812 78 E CB -0.099 29.537 29.700 -0.106 0.000 0.743 78 E HN 0.354 nan 8.360 nan 0.000 0.453 79 Q N -0.582 119.200 119.800 -0.031 0.000 2.403 79 Q HA -0.024 4.316 4.340 0.000 0.000 0.203 79 Q C -0.272 175.873 176.000 0.242 0.000 0.932 79 Q CA -0.266 55.596 55.803 0.098 0.000 0.945 79 Q CB 0.269 29.070 28.738 0.105 0.000 1.045 79 Q HN 0.210 nan 8.270 nan 0.000 0.511 80 W N 1.631 122.948 121.300 0.027 0.000 2.089 80 W HA 0.006 4.666 4.660 0.000 0.000 0.355 80 W C 0.932 177.490 176.519 0.066 0.000 1.305 80 W CA -0.430 56.934 57.345 0.033 0.000 1.281 80 W CB -0.180 29.290 29.460 0.017 0.000 1.183 80 W HN -0.109 nan 8.180 nan 0.000 0.604 81 T N 1.025 115.780 114.554 0.336 0.000 2.747 81 T HA 0.249 4.599 4.350 0.000 0.000 0.301 81 T C 0.120 175.025 174.700 0.342 0.000 0.952 81 T CA -0.970 61.303 62.100 0.288 0.000 0.983 81 T CB -0.123 68.907 68.868 0.270 0.000 0.930 81 T HN 0.208 nan 8.240 nan 0.000 0.494 82 K N 3.626 124.169 120.400 0.239 0.000 2.491 82 K HA -0.076 4.244 4.320 0.000 0.000 0.279 82 K C 0.593 177.235 176.600 0.071 0.000 1.026 82 K CA -0.141 56.250 56.287 0.174 0.000 1.070 82 K CB 0.350 32.913 32.500 0.104 0.000 0.887 82 K HN 0.754 nan 8.250 nan 0.000 0.481 83 Y N 4.280 124.456 120.300 -0.206 0.000 2.114 83 Y HA -0.323 4.228 4.550 0.000 0.000 0.282 83 Y C 2.154 177.827 175.900 -0.379 0.000 1.165 83 Y CA 2.369 60.030 58.100 -0.733 0.000 1.148 83 Y CB 0.074 38.118 38.460 -0.693 0.000 0.972 83 Y HN 0.715 nan 8.280 nan 0.000 0.504 84 E N 0.233 120.261 120.200 -0.286 0.000 2.110 84 E HA -0.248 4.102 4.350 0.000 0.000 0.193 84 E C 1.496 177.994 176.600 -0.170 0.000 0.988 84 E CA 1.715 57.967 56.400 -0.248 0.000 0.804 84 E CB -0.731 28.935 29.700 -0.057 0.000 0.745 84 E HN 0.683 nan 8.360 nan 0.000 0.458 85 E N 1.107 121.257 120.200 -0.084 0.000 2.485 85 E HA -0.020 4.330 4.350 0.000 0.000 0.194 85 E C -0.189 176.413 176.600 0.004 0.000 1.098 85 E CA -0.091 56.299 56.400 -0.017 0.000 0.878 85 E CB 0.116 29.835 29.700 0.033 0.000 0.939 85 E HN 0.162 nan 8.360 nan 0.000 0.503 86 D N 1.731 122.096 120.400 -0.057 0.000 2.373 86 D HA 0.042 4.682 4.640 0.000 0.000 0.227 86 D C -0.795 175.517 176.300 0.020 0.000 1.091 86 D CA -0.348 53.670 54.000 0.029 0.000 0.840 86 D CB 0.529 41.361 40.800 0.052 0.000 1.060 86 D HN -0.038 nan 8.370 nan 0.000 0.502 87 K N 1.940 122.401 120.400 0.102 0.000 2.211 87 K HA 0.283 4.603 4.320 0.000 0.000 0.275 87 K C -0.102 176.575 176.600 0.127 0.000 1.024 87 K CA -0.762 55.593 56.287 0.114 0.000 0.887 87 K CB 1.235 33.829 32.500 0.156 0.000 1.084 87 K HN 0.116 nan 8.250 nan 0.000 0.463 88 S N 3.054 118.779 115.700 0.042 0.000 4.120 88 S HA 0.020 4.490 4.470 0.000 0.000 0.196 88 S C 0.772 175.360 174.600 -0.019 0.000 1.447 88 S CA -0.747 57.423 58.200 -0.050 0.000 0.939 88 S CB -0.935 62.241 63.200 -0.040 0.000 1.496 88 S HN 0.674 nan 8.310 nan 0.000 0.460 89 Y N -0.104 120.245 120.300 0.081 0.000 2.421 89 Y HA 0.142 4.692 4.550 0.000 0.000 0.292 89 Y C 1.442 177.474 175.900 0.220 0.000 1.136 89 Y CA 0.427 58.604 58.100 0.127 0.000 1.255 89 Y CB -0.365 38.161 38.460 0.111 0.000 0.991 89 Y HN 0.410 nan 8.280 nan 0.000 0.552 90 L N -0.093 121.052 121.223 -0.130 0.000 2.145 90 L HA -0.019 4.321 4.340 0.000 0.000 0.201 90 L C 2.503 179.437 176.870 0.107 0.000 1.075 90 L CA 1.232 56.102 54.840 0.050 0.000 0.773 90 L CB -0.267 41.654 42.059 -0.230 0.000 0.936 90 L HN 0.225 nan 8.230 nan 0.000 0.451 91 E N 0.303 120.491 120.200 -0.020 0.000 2.340 91 E HA -0.308 4.042 4.350 0.000 0.000 0.246 91 E C -0.933 175.669 176.600 0.003 0.000 1.077 91 E CA 3.140 59.533 56.400 -0.011 0.000 1.060 91 E CB -0.981 28.701 29.700 -0.029 0.000 0.935 91 E HN 0.322 nan 8.360 nan 0.000 0.495 92 P HA -0.171 nan 4.420 nan 0.000 0.216 92 P C 0.954 178.173 177.300 -0.135 0.000 1.153 92 P CA 1.785 64.801 63.100 -0.140 0.000 0.848 92 P CB -0.270 31.267 31.700 -0.272 0.000 0.787 93 Y N -0.132 120.181 120.300 0.022 0.000 2.097 93 Y HA -0.146 4.404 4.550 0.000 0.000 0.282 93 Y C 2.831 178.738 175.900 0.011 0.000 1.152 93 Y CA 0.940 59.055 58.100 0.024 0.000 1.136 93 Y CB -1.567 36.920 38.460 0.044 0.000 0.975 93 Y HN -0.186 nan 8.280 nan 0.000 0.498 94 L N 0.310 121.635 121.223 0.170 0.000 2.079 94 L HA -0.301 4.039 4.340 0.000 0.000 0.210 94 L C 2.509 179.408 176.870 0.048 0.000 1.081 94 L CA 1.842 56.731 54.840 0.081 0.000 0.752 94 L CB -0.383 41.701 42.059 0.043 0.000 0.896 94 L HN 0.313 nan 8.230 nan 0.000 0.433 95 K N -0.294 120.124 120.400 0.032 0.000 2.031 95 K HA -0.254 4.066 4.320 0.000 0.000 0.205 95 K C 1.993 178.602 176.600 0.016 0.000 1.049 95 K CA 1.450 57.745 56.287 0.012 0.000 0.939 95 K CB 0.052 32.548 32.500 -0.005 0.000 0.717 95 K HN 0.058 nan 8.250 nan 0.000 0.438 96 E N 0.630 120.841 120.200 0.018 0.000 2.085 96 E HA -0.144 4.206 4.350 0.000 0.000 0.194 96 E C 1.775 178.397 176.600 0.037 0.000 0.994 96 E CA 1.315 57.729 56.400 0.023 0.000 0.801 96 E CB -0.274 29.438 29.700 0.020 0.000 0.743 96 E HN 0.143 nan 8.360 nan 0.000 0.453 97 V N 0.674 120.619 119.914 0.053 0.000 2.220 97 V HA -0.292 3.828 4.120 0.000 0.000 0.246 97 V C 2.456 178.567 176.094 0.029 0.000 1.049 97 V CA 2.153 64.478 62.300 0.043 0.000 1.003 97 V CB -0.564 31.287 31.823 0.047 0.000 0.634 97 V HN 0.286 nan 8.190 nan 0.000 0.444 98 I N -0.518 120.067 120.570 0.025 0.000 2.248 98 I HA -0.262 3.908 4.170 0.000 0.000 0.248 98 I C 2.762 178.893 176.117 0.022 0.000 1.107 98 I CA 1.594 62.905 61.300 0.019 0.000 1.373 98 I CB -0.552 37.456 38.000 0.014 0.000 1.055 98 I HN 0.209 nan 8.210 nan 0.000 0.418 99 R N 1.320 121.833 120.500 0.023 0.000 2.083 99 R HA -0.206 4.134 4.340 0.000 0.000 0.237 99 R C 2.042 178.361 176.300 0.033 0.000 1.137 99 R CA 1.990 58.105 56.100 0.025 0.000 0.951 99 R CB -0.291 30.021 30.300 0.020 0.000 0.851 99 R HN 0.501 nan 8.270 nan 0.000 0.434 100 E N -0.350 119.868 120.200 0.030 0.000 2.072 100 E HA -0.197 4.153 4.350 0.000 0.000 0.191 100 E C 2.192 178.811 176.600 0.033 0.000 0.985 100 E CA 0.903 57.320 56.400 0.029 0.000 0.801 100 E CB -0.221 29.492 29.700 0.021 0.000 0.750 100 E HN 0.291 nan 8.360 nan 0.000 0.452 101 R N 1.564 122.081 120.500 0.029 0.000 2.081 101 R HA -0.122 4.218 4.340 0.000 0.000 0.235 101 R C 2.029 178.354 176.300 0.042 0.000 1.131 101 R CA 1.335 57.453 56.100 0.029 0.000 0.960 101 R CB 0.122 30.434 30.300 0.020 0.000 0.856 101 R HN -0.029 nan 8.270 nan 0.000 0.436 102 K N 0.284 120.710 120.400 0.042 0.000 2.148 102 K HA -0.177 4.143 4.320 0.000 0.000 0.204 102 K C 1.945 178.590 176.600 0.074 0.000 1.050 102 K CA 1.317 57.632 56.287 0.047 0.000 0.942 102 K CB -0.061 32.460 32.500 0.035 0.000 0.724 102 K HN 0.393 nan 8.250 nan 0.000 0.446 103 E N 1.451 121.706 120.200 0.093 0.000 2.058 103 E HA -0.195 4.155 4.350 0.000 0.000 0.194 103 E C 2.038 178.779 176.600 0.234 0.000 0.997 103 E CA 1.190 57.688 56.400 0.163 0.000 0.801 103 E CB 0.138 29.925 29.700 0.145 0.000 0.746 103 E HN 0.179 nan 8.360 nan 0.000 0.450 104 R N 0.170 120.755 120.500 0.142 0.000 2.096 104 R HA -0.147 4.193 4.340 0.000 0.000 0.235 104 R C 2.337 178.731 176.300 0.156 0.000 1.127 104 R CA 1.593 57.770 56.100 0.129 0.000 0.968 104 R CB -0.121 30.210 30.300 0.053 0.000 0.861 104 R HN 0.253 nan 8.270 nan 0.000 0.440 105 E N 0.034 120.300 120.200 0.111 0.000 2.106 105 E HA -0.153 4.197 4.350 0.000 0.000 0.192 105 E C 1.813 178.463 176.600 0.083 0.000 0.984 105 E CA 0.866 57.316 56.400 0.082 0.000 0.806 105 E CB 0.228 29.959 29.700 0.052 0.000 0.750 105 E HN 0.224 nan 8.360 nan 0.000 0.458 106 E N -0.444 119.810 120.200 0.090 0.000 2.152 106 E HA -0.169 4.181 4.350 0.000 0.000 0.192 106 E C 1.630 178.231 176.600 0.002 0.000 0.983 106 E CA 0.713 57.128 56.400 0.026 0.000 0.818 106 E CB -0.297 29.396 29.700 -0.012 0.000 0.758 106 E HN 0.414 nan 8.360 nan 0.000 0.467 107 W N 1.364 122.664 121.300 -0.000 0.000 2.418 107 W HA -0.011 4.649 4.660 0.000 0.000 0.292 107 W C 2.414 178.932 176.519 -0.000 0.000 1.213 107 W CA 1.465 58.810 57.345 -0.000 0.000 1.283 107 W CB -0.228 29.232 29.460 0.000 0.000 1.119 107 W HN 0.044 nan 8.180 nan 0.000 0.542 108 A N -0.246 122.705 122.820 0.220 0.000 2.178 108 A HA -0.153 4.167 4.320 0.000 0.000 0.218 108 A C 1.748 179.372 177.584 0.067 0.000 1.157 108 A CA 1.451 53.565 52.037 0.129 0.000 0.689 108 A CB -0.453 18.604 19.000 0.095 0.000 0.787 108 A HN 0.330 nan 8.150 nan 0.000 0.465 109 K N 0.237 120.657 120.400 0.034 0.000 2.211 109 K HA 0.021 4.341 4.320 0.000 0.000 0.201 109 K C 0.609 177.195 176.600 -0.023 0.000 1.052 109 K CA 0.548 56.834 56.287 -0.002 0.000 0.973 109 K CB 0.089 32.577 32.500 -0.020 0.000 0.766 109 K HN 0.546 nan 8.250 nan 0.000 0.466 110 K N 0.000 120.368 120.400 -0.053 0.000 2.780 110 K HA 0.000 4.320 4.320 0.000 0.000 0.191 110 K CA 0.000 56.242 56.287 -0.076 0.000 0.838 110 K CB 0.000 32.399 32.500 -0.169 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543