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 1vow_1_P DATA FIRST_RESID 4 DATA SEQUENCE ATTIRRKLRT RRKVRTTTAA SGRLRLSVYR SSKHIYAQII DDSRGQTLAA DATA SEQUENCE ASSAALKSGN KTDTAAAVGK ALAAAAAEKG IKQVVFDRGS YKYHGRVKAL DATA SEQUENCE ADAAREGGLD F 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 0.000 177.633 177.584 0.081 0.000 1.274 4 A CA 0.000 52.072 52.037 0.058 0.000 0.836 4 A CB 0.000 19.031 19.000 0.051 0.000 0.831 5 T N -2.362 112.226 114.554 0.057 0.000 3.467 5 T HA 0.154 4.504 4.350 -0.000 0.000 0.258 5 T C 1.397 176.109 174.700 0.021 0.000 0.999 5 T CA 1.202 63.337 62.100 0.058 0.000 1.148 5 T CB 0.002 68.920 68.868 0.084 0.000 1.186 5 T HN 1.147 nan 8.240 nan 0.000 0.401 6 T N 0.713 115.279 114.554 0.020 0.000 3.439 6 T HA 0.362 4.712 4.350 -0.000 0.000 0.251 6 T C 0.875 175.577 174.700 0.004 0.000 1.108 6 T CA 0.847 62.953 62.100 0.010 0.000 0.982 6 T CB -0.784 68.090 68.868 0.009 0.000 1.024 6 T HN 0.429 nan 8.240 nan 0.000 0.573 7 I N -1.226 119.345 120.570 0.002 0.000 5.139 7 I HA 0.397 4.567 4.170 -0.000 0.000 0.334 7 I C 1.548 177.658 176.117 -0.010 0.000 1.217 7 I CA -0.127 61.172 61.300 -0.002 0.000 1.448 7 I CB 0.065 38.068 38.000 0.005 0.000 1.538 7 I HN -0.016 nan 8.210 nan 0.000 0.527 8 R N 1.553 122.044 120.500 -0.015 0.000 2.062 8 R HA 0.148 4.488 4.340 -0.000 0.000 0.218 8 R C 0.846 177.093 176.300 -0.088 0.000 1.161 8 R CA 0.210 56.287 56.100 -0.039 0.000 0.994 8 R CB -0.369 29.919 30.300 -0.021 0.000 0.888 8 R HN 0.120 nan 8.270 nan 0.000 0.442 9 R N 2.134 122.573 120.500 -0.102 0.000 2.723 9 R HA -0.073 4.267 4.340 -0.000 0.000 0.358 9 R C 0.389 176.644 176.300 -0.076 0.000 0.966 9 R CA 0.935 56.956 56.100 -0.131 0.000 1.022 9 R CB -0.324 29.926 30.300 -0.083 0.000 0.945 9 R HN 0.383 nan 8.270 nan 0.000 0.420 10 K N 3.170 123.521 120.400 -0.081 0.000 2.353 10 K HA -0.001 4.319 4.320 -0.000 0.000 0.168 10 K C 0.833 177.406 176.600 -0.045 0.000 1.921 10 K CA -0.286 55.973 56.287 -0.047 0.000 1.081 10 K CB -0.125 32.355 32.500 -0.032 0.000 1.821 10 K HN 0.405 nan 8.250 nan 0.000 0.527 11 L N 1.749 122.932 121.223 -0.066 0.000 1.955 11 L HA -0.009 4.331 4.340 -0.000 0.000 0.213 11 L C 0.076 176.927 176.870 -0.032 0.000 1.072 11 L CA 2.037 56.847 54.840 -0.050 0.000 0.755 11 L CB -0.423 41.594 42.059 -0.069 0.000 0.888 11 L HN 0.106 nan 8.230 nan 0.000 0.432 12 R N -0.965 119.509 120.500 -0.044 0.000 2.215 12 R HA 0.332 4.672 4.340 -0.000 0.000 0.336 12 R C 0.150 176.440 176.300 -0.016 0.000 0.996 12 R CA 0.213 56.302 56.100 -0.018 0.000 0.847 12 R CB 1.170 31.462 30.300 -0.014 0.000 1.127 12 R HN 0.224 nan 8.270 nan 0.000 0.465 13 T N 0.405 114.959 114.554 -0.000 0.000 3.606 13 T HA 0.106 4.456 4.350 -0.000 0.000 0.215 13 T C 1.064 175.774 174.700 0.016 0.000 0.899 13 T CA -0.464 61.639 62.100 0.004 0.000 1.057 13 T CB 0.085 68.954 68.868 0.000 0.000 1.109 13 T HN 0.254 nan 8.240 nan 0.000 0.341 14 R N 1.423 121.933 120.500 0.015 0.000 2.240 14 R HA 0.289 4.629 4.340 -0.000 0.000 0.203 14 R C 2.102 178.417 176.300 0.026 0.000 1.011 14 R CA 0.424 56.536 56.100 0.020 0.000 1.007 14 R CB -0.200 30.108 30.300 0.014 0.000 0.911 14 R HN 0.242 nan 8.270 nan 0.000 0.468 15 R N 0.798 121.314 120.500 0.026 0.000 2.240 15 R HA 0.016 4.356 4.340 -0.000 0.000 0.203 15 R C 1.392 177.727 176.300 0.058 0.000 1.011 15 R CA 0.653 56.773 56.100 0.034 0.000 1.007 15 R CB 0.317 30.633 30.300 0.027 0.000 0.911 15 R HN -0.028 nan 8.270 nan 0.000 0.468 16 K N 0.259 120.700 120.400 0.068 0.000 1.995 16 K HA -0.024 4.296 4.320 -0.000 0.000 0.207 16 K C 0.873 177.548 176.600 0.125 0.000 1.041 16 K CA 0.681 57.039 56.287 0.117 0.000 0.942 16 K CB -0.753 31.795 32.500 0.080 0.000 0.731 16 K HN 0.035 nan 8.250 nan 0.000 0.439 17 V N 3.351 123.315 119.914 0.083 0.000 2.399 17 V HA 0.000 4.120 4.120 -0.000 0.000 0.245 17 V C -0.112 176.014 176.094 0.053 0.000 1.089 17 V CA 0.608 62.951 62.300 0.071 0.000 1.196 17 V CB -0.553 31.299 31.823 0.049 0.000 1.221 17 V HN 0.350 nan 8.190 nan 0.000 0.482 18 R N 3.449 123.981 120.500 0.053 0.000 2.487 18 R HA 0.217 4.557 4.340 -0.000 0.000 0.237 18 R C 0.385 176.686 176.300 0.001 0.000 0.629 18 R CA 0.748 56.862 56.100 0.024 0.000 0.861 18 R CB -0.269 30.044 30.300 0.021 0.000 1.381 18 R HN 0.684 nan 8.270 nan 0.000 0.558 19 T N -3.113 111.447 114.554 0.009 0.000 3.177 19 T HA 0.042 4.392 4.350 -0.000 0.000 0.267 19 T C 0.754 175.452 174.700 -0.002 0.000 0.858 19 T CA 0.590 62.666 62.100 -0.039 0.000 0.846 19 T CB 0.877 69.664 68.868 -0.135 0.000 1.256 19 T HN 0.071 nan 8.240 nan 0.000 0.601 20 T N 0.427 115.007 114.554 0.045 0.000 3.044 20 T HA 0.189 4.539 4.350 -0.000 0.000 0.260 20 T C 1.365 176.087 174.700 0.036 0.000 1.019 20 T CA 1.051 63.185 62.100 0.057 0.000 0.921 20 T CB 0.178 69.101 68.868 0.092 0.000 1.053 20 T HN 0.261 nan 8.240 nan 0.000 0.533 21 T N -0.577 113.992 114.554 0.026 0.000 3.087 21 T HA 0.594 4.944 4.350 -0.000 0.000 0.283 21 T C 1.144 175.849 174.700 0.008 0.000 0.956 21 T CA 0.544 62.655 62.100 0.019 0.000 0.894 21 T CB 0.024 68.905 68.868 0.022 0.000 1.160 21 T HN 0.250 nan 8.240 nan 0.000 0.532 22 A N -0.383 122.438 122.820 0.001 0.000 2.469 22 A HA 0.879 5.199 4.320 -0.000 0.000 0.245 22 A C 1.463 179.036 177.584 -0.017 0.000 1.221 22 A CA 0.693 52.724 52.037 -0.010 0.000 0.946 22 A CB 0.059 19.049 19.000 -0.016 0.000 1.049 22 A HN 0.568 nan 8.150 nan 0.000 0.529 23 A N -2.818 119.994 122.820 -0.014 0.000 1.792 23 A HA 0.422 4.742 4.320 -0.000 0.000 0.189 23 A C 1.090 178.671 177.584 -0.005 0.000 1.926 23 A CA 1.172 53.199 52.037 -0.018 0.000 1.493 23 A CB -0.430 18.548 19.000 -0.037 0.000 1.554 23 A HN 0.885 nan 8.150 nan 0.000 0.340 24 S N -0.952 114.751 115.700 0.005 0.000 3.358 24 S HA -0.213 4.257 4.470 -0.000 0.000 0.309 24 S C 1.170 175.782 174.600 0.019 0.000 1.247 24 S CA 1.345 59.555 58.200 0.018 0.000 0.961 24 S CB -1.619 61.590 63.200 0.015 0.000 1.074 24 S HN 1.710 nan 8.310 nan 0.000 0.625 25 G N -0.242 108.564 108.800 0.011 0.000 3.042 25 G HA2 0.285 4.245 3.960 -0.000 0.000 0.212 25 G HA3 0.285 4.245 3.960 -0.000 0.000 0.212 25 G C 0.266 175.184 174.900 0.031 0.000 1.166 25 G CA -0.242 44.864 45.100 0.011 0.000 0.767 25 G HN 0.473 nan 8.290 nan 0.000 0.546 26 R N -0.540 119.992 120.500 0.054 0.000 2.807 26 R HA 0.570 4.910 4.340 -0.000 0.000 0.276 26 R C -0.529 175.850 176.300 0.132 0.000 0.979 26 R CA -0.798 55.369 56.100 0.112 0.000 0.928 26 R CB 1.888 32.278 30.300 0.150 0.000 1.191 26 R HN 0.011 nan 8.270 nan 0.000 0.471 27 L N 1.658 122.968 121.223 0.145 0.000 2.479 27 L HA 0.457 4.797 4.340 -0.000 0.000 0.249 27 L C 1.042 177.977 176.870 0.110 0.000 1.178 27 L CA -0.630 54.273 54.840 0.106 0.000 0.811 27 L CB 0.370 42.477 42.059 0.079 0.000 1.187 27 L HN 0.439 nan 8.230 nan 0.000 0.480 28 R N 0.240 120.776 120.500 0.059 0.000 2.523 28 R HA 0.778 5.118 4.340 -0.000 0.000 0.216 28 R C -0.949 175.332 176.300 -0.031 0.000 1.279 28 R CA -0.814 55.301 56.100 0.025 0.000 1.015 28 R CB 0.450 30.763 30.300 0.022 0.000 1.756 28 R HN 0.382 nan 8.270 nan 0.000 0.528 29 L N -0.141 121.043 121.223 -0.066 0.000 3.481 29 L HA 0.043 4.383 4.340 -0.000 0.000 0.267 29 L C 0.105 176.884 176.870 -0.152 0.000 0.972 29 L CA -0.182 54.591 54.840 -0.111 0.000 1.150 29 L CB 2.069 44.026 42.059 -0.169 0.000 1.902 29 L HN 0.606 nan 8.230 nan 0.000 0.561 30 S N 1.806 117.409 115.700 -0.162 0.000 2.380 30 S HA -0.000 4.470 4.470 -0.000 0.000 0.217 30 S C 0.255 174.464 174.600 -0.651 0.000 1.036 30 S CA 1.086 59.091 58.200 -0.325 0.000 1.050 30 S CB -0.093 62.996 63.200 -0.185 0.000 1.016 30 S HN 0.637 nan 8.310 nan 0.000 0.419 31 V N 1.415 120.966 119.914 -0.606 0.000 3.478 31 V HA -0.201 3.919 4.120 -0.000 0.000 0.490 31 V C -1.516 174.114 176.094 -0.773 0.000 0.682 31 V CA 0.210 62.213 62.300 -0.495 0.000 2.029 31 V CB -1.647 29.998 31.823 -0.296 0.000 2.466 31 V HN 0.492 nan 8.190 nan 0.000 0.504 32 Y N 4.251 124.561 120.300 0.016 0.000 2.524 32 Y HA 0.686 5.236 4.550 -0.000 0.000 0.347 32 Y C 0.846 176.757 175.900 0.019 0.000 1.005 32 Y CA -1.264 56.842 58.100 0.010 0.000 1.025 32 Y CB 1.823 40.271 38.460 -0.019 0.000 1.275 32 Y HN 0.540 nan 8.280 nan 0.000 0.460 33 R N 0.336 120.952 120.500 0.192 0.000 1.966 33 R HA 0.017 4.357 4.340 -0.000 0.000 0.170 33 R C 1.360 177.711 176.300 0.085 0.000 1.036 33 R CA 1.049 57.207 56.100 0.096 0.000 1.316 33 R CB -0.728 29.610 30.300 0.063 0.000 0.696 33 R HN 0.785 nan 8.270 nan 0.000 0.572 34 S N -1.258 114.472 115.700 0.050 0.000 1.891 34 S HA -0.322 4.148 4.470 -0.000 0.000 0.224 34 S C 0.609 175.227 174.600 0.030 0.000 0.993 34 S CA 1.979 60.194 58.200 0.026 0.000 1.595 34 S CB -1.397 61.811 63.200 0.015 0.000 2.103 34 S HN 0.545 nan 8.310 nan 0.000 0.555 35 S N -0.413 115.314 115.700 0.044 0.000 3.270 35 S HA -0.200 4.270 4.470 -0.000 0.000 0.293 35 S C -0.208 174.425 174.600 0.055 0.000 1.278 35 S CA 2.018 60.242 58.200 0.040 0.000 1.038 35 S CB -0.802 62.407 63.200 0.016 0.000 1.218 35 S HN 0.873 nan 8.310 nan 0.000 0.659 36 K N 0.273 120.722 120.400 0.082 0.000 2.397 36 K HA 0.743 5.063 4.320 -0.000 0.000 0.253 36 K C 0.065 176.808 176.600 0.238 0.000 0.932 36 K CA -0.605 55.763 56.287 0.136 0.000 0.795 36 K CB 1.082 33.653 32.500 0.118 0.000 1.159 36 K HN 0.313 nan 8.250 nan 0.000 0.424 37 H N -0.190 118.920 119.070 0.067 0.000 1.452 37 H HA -0.278 4.278 4.556 -0.000 0.000 0.090 37 H C 0.832 176.248 175.328 0.147 0.000 2.539 37 H CA 1.953 58.083 56.048 0.137 0.000 1.901 37 H CB -0.635 29.252 29.762 0.209 0.000 2.257 37 H HN 0.639 nan 8.280 nan 0.000 0.961 38 I N -7.076 113.742 120.570 0.413 0.000 3.910 38 I HA 0.191 4.361 4.170 -0.000 0.000 0.272 38 I C 0.074 176.423 176.117 0.388 0.000 1.091 38 I CA -0.320 61.149 61.300 0.281 0.000 1.350 38 I CB 0.309 38.398 38.000 0.150 0.000 1.844 38 I HN 0.533 nan 8.210 nan 0.000 0.399 39 Y N 1.687 122.048 120.300 0.100 0.000 3.039 39 Y HA -0.158 4.392 4.550 -0.000 0.000 0.427 39 Y C 1.083 177.014 175.900 0.052 0.000 1.167 39 Y CA 1.056 59.206 58.100 0.084 0.000 2.014 39 Y CB -1.659 36.866 38.460 0.107 0.000 1.140 39 Y HN 0.683 nan 8.280 nan 0.000 0.608 40 A N -1.707 121.264 122.820 0.252 0.000 1.717 40 A HA 0.498 4.818 4.320 -0.000 0.000 0.130 40 A C 0.115 177.778 177.584 0.131 0.000 1.521 40 A CA 0.876 52.981 52.037 0.114 0.000 2.623 40 A CB -0.235 18.789 19.000 0.040 0.000 2.723 40 A HN 1.551 nan 8.150 nan 0.000 1.296 41 Q N 0.307 120.173 119.800 0.110 0.000 2.382 41 Q HA -0.101 4.239 4.340 -0.000 0.000 0.345 41 Q C -1.069 174.970 176.000 0.066 0.000 1.350 41 Q CA 0.922 56.791 55.803 0.109 0.000 0.892 41 Q CB -1.994 26.852 28.738 0.180 0.000 1.058 41 Q HN 0.667 nan 8.270 nan 0.000 0.318 42 I N 2.976 123.569 120.570 0.039 0.000 2.982 42 I HA 0.724 4.894 4.170 -0.000 0.000 0.312 42 I C 0.357 176.493 176.117 0.032 0.000 1.041 42 I CA -1.441 59.874 61.300 0.024 0.000 1.053 42 I CB 1.502 39.508 38.000 0.010 0.000 1.248 42 I HN 0.458 nan 8.210 nan 0.000 0.471 43 I N 1.137 121.725 120.570 0.030 0.000 2.722 43 I HA 0.220 4.390 4.170 -0.000 0.000 0.295 43 I C -1.062 175.075 176.117 0.034 0.000 1.161 43 I CA -0.506 60.813 61.300 0.032 0.000 1.032 43 I CB 2.193 40.213 38.000 0.034 0.000 1.244 43 I HN 0.431 nan 8.210 nan 0.000 0.421 44 D N 4.584 125.004 120.400 0.033 0.000 2.304 44 D HA 0.281 4.921 4.640 -0.000 0.000 0.250 44 D C -0.477 175.844 176.300 0.035 0.000 1.107 44 D CA 0.932 54.954 54.000 0.036 0.000 0.885 44 D CB 0.730 41.549 40.800 0.033 0.000 1.192 44 D HN 0.534 nan 8.370 nan 0.000 0.436 45 D N 1.520 121.944 120.400 0.040 0.000 10.830 45 D HA -0.219 4.421 4.640 -0.000 0.000 0.342 45 D C 0.427 176.749 176.300 0.035 0.000 3.116 45 D CA 0.847 54.869 54.000 0.036 0.000 2.688 45 D CB -0.337 40.479 40.800 0.028 0.000 1.183 45 D HN 0.204 nan 8.370 nan 0.000 0.934 46 S N 2.833 118.555 115.700 0.036 0.000 2.440 46 S HA -0.178 4.292 4.470 -0.000 0.000 0.238 46 S C 1.276 175.892 174.600 0.027 0.000 1.010 46 S CA 1.626 59.846 58.200 0.033 0.000 0.972 46 S CB -0.005 63.215 63.200 0.033 0.000 0.774 46 S HN 0.415 nan 8.310 nan 0.000 0.501 47 R N 0.683 121.197 120.500 0.023 0.000 3.570 47 R HA 0.469 4.809 4.340 -0.000 0.000 0.233 47 R C -0.211 176.101 176.300 0.020 0.000 1.492 47 R CA 0.293 56.405 56.100 0.020 0.000 1.504 47 R CB -0.315 29.995 30.300 0.016 0.000 1.314 47 R HN 0.393 nan 8.270 nan 0.000 0.687 48 G N 1.073 109.886 108.800 0.022 0.000 2.377 48 G HA2 0.115 4.075 3.960 -0.000 0.000 0.297 48 G HA3 0.115 4.075 3.960 -0.000 0.000 0.297 48 G C -1.283 173.632 174.900 0.025 0.000 1.547 48 G CA -0.536 44.578 45.100 0.022 0.000 0.833 48 G HN 0.270 nan 8.290 nan 0.000 0.583 49 Q N -1.124 118.691 119.800 0.026 0.000 1.849 49 Q HA 0.153 4.493 4.340 -0.000 0.000 0.187 49 Q C -0.475 175.543 176.000 0.030 0.000 0.808 49 Q CA 0.158 55.979 55.803 0.029 0.000 0.881 49 Q CB -0.447 28.308 28.738 0.028 0.000 1.272 49 Q HN 1.424 nan 8.270 nan 0.000 0.378 50 T N -0.825 113.745 114.554 0.027 0.000 2.949 50 T HA 0.758 5.108 4.350 -0.000 0.000 0.300 50 T C -0.840 173.876 174.700 0.027 0.000 0.988 50 T CA -0.673 61.443 62.100 0.027 0.000 0.993 50 T CB 1.872 70.753 68.868 0.021 0.000 0.984 50 T HN 0.253 nan 8.240 nan 0.000 0.442 51 L N 1.953 123.195 121.223 0.031 0.000 2.653 51 L HA 0.880 5.220 4.340 -0.000 0.000 0.257 51 L C -0.697 176.195 176.870 0.036 0.000 0.969 51 L CA -0.459 54.400 54.840 0.030 0.000 0.869 51 L CB 1.403 43.480 42.059 0.031 0.000 1.439 51 L HN 1.034 nan 8.230 nan 0.000 0.414 52 A N 1.641 124.479 122.820 0.030 0.000 2.257 52 A HA 1.022 5.342 4.320 -0.000 0.000 0.290 52 A C 0.092 177.697 177.584 0.035 0.000 1.201 52 A CA 0.510 52.566 52.037 0.032 0.000 0.863 52 A CB 0.643 19.656 19.000 0.022 0.000 1.256 52 A HN 1.858 nan 8.150 nan 0.000 0.506 53 A N -2.447 120.390 122.820 0.030 0.000 5.519 53 A HA 0.904 5.224 4.320 -0.000 0.000 0.158 53 A C -0.036 177.527 177.584 -0.035 0.000 0.860 53 A CA 0.520 52.562 52.037 0.007 0.000 1.134 53 A CB -0.359 18.671 19.000 0.051 0.000 2.248 53 A HN 2.517 nan 8.150 nan 0.000 1.056 54 A N -2.241 120.509 122.820 -0.115 0.000 3.742 54 A HA 0.947 5.267 4.320 -0.000 0.000 0.282 54 A C 0.013 177.408 177.584 -0.314 0.000 1.117 54 A CA 0.605 52.549 52.037 -0.155 0.000 0.624 54 A CB 0.331 19.243 19.000 -0.147 0.000 1.548 54 A HN 2.108 nan 8.150 nan 0.000 0.723 55 S N -2.630 112.899 115.700 -0.285 0.000 3.497 55 S HA 0.586 5.056 4.470 -0.000 0.000 0.319 55 S C 0.985 175.519 174.600 -0.110 0.000 1.195 55 S CA 0.721 58.771 58.200 -0.249 0.000 1.118 55 S CB 0.152 63.386 63.200 0.058 0.000 1.495 55 S HN 1.858 nan 8.310 nan 0.000 0.655 56 S N 1.585 117.332 115.700 0.077 0.000 2.121 56 S HA 0.536 5.006 4.470 -0.000 0.000 0.153 56 S C 1.266 175.857 174.600 -0.015 0.000 1.392 56 S CA 0.868 59.074 58.200 0.010 0.000 2.333 56 S CB -1.442 61.761 63.200 0.004 0.000 0.305 56 S HN 2.320 nan 8.310 nan 0.000 0.351 57 A N -0.076 122.741 122.820 -0.006 0.000 2.822 57 A HA 0.087 4.407 4.320 -0.000 0.000 0.287 57 A C 0.751 178.322 177.584 -0.022 0.000 1.479 57 A CA 1.581 53.613 52.037 -0.009 0.000 0.779 57 A CB -2.186 16.814 19.000 -0.001 0.000 1.022 57 A HN 1.714 nan 8.150 nan 0.000 0.532 58 A N -1.367 121.433 122.820 -0.033 0.000 2.218 58 A HA 0.764 5.084 4.320 -0.000 0.000 0.198 58 A C -0.185 177.379 177.584 -0.034 0.000 1.857 58 A CA 0.383 52.399 52.037 -0.034 0.000 1.620 58 A CB 0.514 19.488 19.000 -0.043 0.000 1.424 58 A HN 0.898 nan 8.150 nan 0.000 0.562 59 L N 1.348 122.547 121.223 -0.040 0.000 2.345 59 L HA 0.482 4.822 4.340 -0.000 0.000 0.274 59 L C -0.523 176.316 176.870 -0.052 0.000 0.999 59 L CA 0.073 54.890 54.840 -0.038 0.000 0.849 59 L CB 0.816 42.856 42.059 -0.031 0.000 1.220 59 L HN 0.586 nan 8.230 nan 0.000 0.422 60 K N 2.430 122.798 120.400 -0.053 0.000 2.367 60 K HA 0.594 4.914 4.320 -0.000 0.000 0.263 60 K C -0.891 175.678 176.600 -0.051 0.000 1.000 60 K CA 0.007 56.251 56.287 -0.071 0.000 0.891 60 K CB 0.883 33.334 32.500 -0.083 0.000 1.117 60 K HN 0.579 nan 8.250 nan 0.000 0.443 61 S N 2.170 117.841 115.700 -0.049 0.000 2.333 61 S HA 0.171 4.641 4.470 -0.000 0.000 0.208 61 S C -0.297 174.287 174.600 -0.028 0.000 0.911 61 S CA -0.893 57.288 58.200 -0.031 0.000 1.075 61 S CB 1.296 64.483 63.200 -0.022 0.000 1.293 61 S HN 0.848 nan 8.310 nan 0.000 0.396 62 G N 2.321 111.105 108.800 -0.026 0.000 2.460 62 G HA2 0.285 4.245 3.960 -0.000 0.000 0.230 62 G HA3 0.285 4.245 3.960 -0.000 0.000 0.230 62 G C -0.054 174.845 174.900 -0.002 0.000 1.248 62 G CA 0.378 45.471 45.100 -0.012 0.000 0.863 62 G HN 0.707 nan 8.290 nan 0.000 0.549 63 N N 0.158 118.863 118.700 0.008 0.000 3.356 63 N HA 0.252 4.992 4.740 -0.000 0.000 0.246 63 N C 0.204 175.728 175.510 0.023 0.000 1.480 63 N CA -0.839 52.218 53.050 0.012 0.000 0.877 63 N CB 0.834 39.325 38.487 0.007 0.000 1.431 63 N HN 0.282 nan 8.380 nan 0.000 0.500 64 K N -0.523 119.893 120.400 0.027 0.000 2.353 64 K HA 0.313 4.633 4.320 -0.000 0.000 0.206 64 K C 1.304 177.935 176.600 0.052 0.000 1.191 64 K CA 0.817 57.130 56.287 0.044 0.000 0.897 64 K CB -0.565 31.960 32.500 0.041 0.000 1.283 64 K HN 0.390 nan 8.250 nan 0.000 0.477 65 T N 1.631 116.210 114.554 0.042 0.000 2.558 65 T HA -0.060 4.290 4.350 -0.000 0.000 0.247 65 T C -0.028 174.680 174.700 0.013 0.000 1.146 65 T CA 1.282 63.401 62.100 0.032 0.000 1.289 65 T CB -0.445 68.440 68.868 0.027 0.000 0.905 65 T HN 0.062 nan 8.240 nan 0.000 0.397 66 D N 1.530 121.935 120.400 0.009 0.000 2.541 66 D HA 0.288 4.928 4.640 -0.000 0.000 0.231 66 D C 0.628 176.929 176.300 0.001 0.000 1.163 66 D CA 0.410 54.410 54.000 0.001 0.000 1.077 66 D CB 0.166 40.966 40.800 -0.000 0.000 1.110 66 D HN 0.431 nan 8.370 nan 0.000 0.499 67 T N -1.753 112.801 114.554 0.001 0.000 3.415 67 T HA 0.142 4.492 4.350 -0.000 0.000 0.275 67 T C 1.334 176.037 174.700 0.006 0.000 0.864 67 T CA 0.535 62.638 62.100 0.004 0.000 0.796 67 T CB -0.269 68.607 68.868 0.014 0.000 1.240 67 T HN 0.190 nan 8.240 nan 0.000 0.789 68 A N 1.084 123.903 122.820 -0.002 0.000 1.871 68 A HA 0.715 5.035 4.320 -0.000 0.000 0.211 68 A C 2.500 180.064 177.584 -0.033 0.000 1.207 68 A CA 1.411 53.439 52.037 -0.015 0.000 0.620 68 A CB -1.081 17.900 19.000 -0.032 0.000 0.860 68 A HN 0.743 nan 8.150 nan 0.000 0.450 69 A N 0.179 122.978 122.820 -0.036 0.000 2.076 69 A HA 0.163 4.483 4.320 -0.000 0.000 0.220 69 A C 2.339 179.903 177.584 -0.033 0.000 1.160 69 A CA 1.961 53.974 52.037 -0.040 0.000 0.653 69 A CB -0.884 18.097 19.000 -0.032 0.000 0.801 69 A HN 0.943 nan 8.150 nan 0.000 0.455 70 A N 0.193 122.999 122.820 -0.024 0.000 1.829 70 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 70 A C 2.239 179.807 177.584 -0.026 0.000 1.207 70 A CA 2.611 54.635 52.037 -0.022 0.000 0.622 70 A CB -1.517 17.472 19.000 -0.018 0.000 0.846 70 A HN 1.175 nan 8.150 nan 0.000 0.447 71 V N -1.441 118.458 119.914 -0.024 0.000 2.982 71 V HA -0.063 4.057 4.120 -0.000 0.000 0.265 71 V C 2.133 178.206 176.094 -0.035 0.000 1.122 71 V CA 1.812 64.095 62.300 -0.029 0.000 1.143 71 V CB -1.940 29.872 31.823 -0.018 0.000 0.726 71 V HN 0.546 nan 8.190 nan 0.000 0.507 72 G N -0.278 108.497 108.800 -0.041 0.000 2.535 72 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.218 72 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.218 72 G C 1.479 176.353 174.900 -0.044 0.000 1.122 72 G CA 1.010 46.078 45.100 -0.054 0.000 0.769 72 G HN 0.561 nan 8.290 nan 0.000 0.549 73 K N -1.067 119.313 120.400 -0.034 0.000 2.705 73 K HA 0.265 4.585 4.320 -0.000 0.000 0.197 73 K C 2.242 178.828 176.600 -0.024 0.000 1.624 73 K CA 0.651 56.922 56.287 -0.026 0.000 1.197 73 K CB -0.555 31.931 32.500 -0.023 0.000 1.603 73 K HN 0.050 nan 8.250 nan 0.000 0.597 74 A N 1.625 124.429 122.820 -0.027 0.000 2.024 74 A HA 0.072 4.392 4.320 -0.000 0.000 0.220 74 A C 1.059 178.623 177.584 -0.032 0.000 1.164 74 A CA 1.034 53.055 52.037 -0.028 0.000 0.643 74 A CB -0.143 18.839 19.000 -0.030 0.000 0.806 74 A HN 0.249 nan 8.150 nan 0.000 0.451 75 L N -1.993 119.210 121.223 -0.034 0.000 2.448 75 L HA 0.439 4.779 4.340 -0.000 0.000 0.257 75 L C 0.236 177.087 176.870 -0.030 0.000 1.504 75 L CA 0.091 54.909 54.840 -0.037 0.000 0.852 75 L CB 1.291 43.318 42.059 -0.053 0.000 1.051 75 L HN 0.148 nan 8.230 nan 0.000 0.518 76 A N 0.206 123.011 122.820 -0.024 0.000 2.571 76 A HA 0.786 5.106 4.320 -0.000 0.000 0.274 76 A C 1.120 178.697 177.584 -0.012 0.000 1.196 76 A CA 0.778 52.803 52.037 -0.020 0.000 0.957 76 A CB 0.574 19.561 19.000 -0.022 0.000 1.150 76 A HN 0.566 nan 8.150 nan 0.000 0.539 77 A N -1.977 120.836 122.820 -0.012 0.000 2.458 77 A HA 0.547 4.867 4.320 -0.000 0.000 0.152 77 A C 1.787 179.365 177.584 -0.009 0.000 1.790 77 A CA 1.143 53.176 52.037 -0.007 0.000 1.327 77 A CB -0.941 18.056 19.000 -0.004 0.000 1.572 77 A HN 1.104 nan 8.150 nan 0.000 0.416 78 A N 0.303 123.114 122.820 -0.016 0.000 1.986 78 A HA 0.222 4.542 4.320 -0.000 0.000 0.220 78 A C 2.061 179.635 177.584 -0.017 0.000 1.171 78 A CA 2.531 54.556 52.037 -0.019 0.000 0.640 78 A CB -0.436 18.546 19.000 -0.030 0.000 0.811 78 A HN 1.434 nan 8.150 nan 0.000 0.451 79 A N -1.607 121.204 122.820 -0.014 0.000 2.192 79 A HA 0.630 4.950 4.320 -0.000 0.000 0.208 79 A C 1.438 179.023 177.584 0.001 0.000 1.220 79 A CA 0.742 52.775 52.037 -0.007 0.000 0.900 79 A CB -0.261 18.734 19.000 -0.008 0.000 0.937 79 A HN 1.033 nan 8.150 nan 0.000 0.487 80 A N 0.834 123.655 122.820 0.001 0.000 3.026 80 A HA 0.330 4.650 4.320 -0.000 0.000 0.272 80 A C 0.991 178.579 177.584 0.007 0.000 1.782 80 A CA 0.444 52.485 52.037 0.006 0.000 1.451 80 A CB -0.632 18.372 19.000 0.007 0.000 1.081 80 A HN 0.623 nan 8.150 nan 0.000 0.611 81 E N 1.566 121.770 120.200 0.007 0.000 2.011 81 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 81 E C 0.055 176.661 176.600 0.010 0.000 0.980 81 E CA 0.534 56.939 56.400 0.007 0.000 0.814 81 E CB -0.082 29.622 29.700 0.007 0.000 0.775 81 E HN 0.417 nan 8.360 nan 0.000 0.454 82 K N 0.344 120.751 120.400 0.012 0.000 2.405 82 K HA 0.002 4.322 4.320 -0.000 0.000 0.273 82 K C 0.535 177.144 176.600 0.015 0.000 1.116 82 K CA 1.062 57.357 56.287 0.013 0.000 1.155 82 K CB -0.209 32.300 32.500 0.015 0.000 0.858 82 K HN 0.552 nan 8.250 nan 0.000 0.477 83 G N 3.136 111.944 108.800 0.014 0.000 2.322 83 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.264 83 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.264 83 G C 1.042 175.952 174.900 0.015 0.000 0.992 83 G CA 0.486 45.596 45.100 0.015 0.000 0.624 83 G HN 0.691 nan 8.290 nan 0.000 0.543 84 I N -1.941 118.637 120.570 0.014 0.000 4.300 84 I HA -0.318 3.852 4.170 -0.000 0.000 0.079 84 I C 0.689 176.817 176.117 0.018 0.000 0.562 84 I CA 2.637 63.945 61.300 0.013 0.000 1.126 84 I CB -1.112 36.895 38.000 0.011 0.000 1.002 84 I HN 0.902 nan 8.210 nan 0.000 0.174 85 K N 0.920 121.333 120.400 0.023 0.000 2.569 85 K HA 0.710 5.030 4.320 -0.000 0.000 0.259 85 K C -0.728 175.892 176.600 0.034 0.000 0.932 85 K CA -0.805 55.501 56.287 0.031 0.000 0.833 85 K CB 2.200 34.719 32.500 0.031 0.000 1.340 85 K HN 0.027 nan 8.250 nan 0.000 0.429 86 Q N 2.172 121.998 119.800 0.044 0.000 3.796 86 Q HA 0.210 4.550 4.340 -0.000 0.000 0.203 86 Q C -1.676 174.354 176.000 0.050 0.000 0.746 86 Q CA -0.137 55.691 55.803 0.041 0.000 0.887 86 Q CB 0.842 29.599 28.738 0.032 0.000 1.565 86 Q HN 0.640 nan 8.270 nan 0.000 0.394 87 V N 0.267 120.219 119.914 0.063 0.000 3.548 87 V HA -0.197 3.923 4.120 -0.000 0.000 0.496 87 V C -0.237 175.924 176.094 0.111 0.000 0.682 87 V CA 1.098 63.442 62.300 0.073 0.000 2.033 87 V CB -1.223 30.622 31.823 0.037 0.000 2.463 87 V HN 0.326 nan 8.190 nan 0.000 0.506 88 V N 5.598 125.622 119.914 0.183 0.000 3.074 88 V HA 0.846 4.966 4.120 -0.000 0.000 0.314 88 V C -0.441 175.937 176.094 0.474 0.000 1.117 88 V CA -0.780 61.670 62.300 0.251 0.000 1.014 88 V CB 2.470 34.410 31.823 0.194 0.000 1.057 88 V HN 0.804 nan 8.190 nan 0.000 0.438 89 F N 2.055 122.161 119.950 0.260 0.000 2.578 89 F HA 0.606 5.133 4.527 -0.000 0.000 0.311 89 F C -0.697 175.258 175.800 0.258 0.000 1.094 89 F CA -0.776 57.438 58.000 0.358 0.000 0.923 89 F CB 1.915 41.003 39.000 0.146 0.000 1.230 89 F HN 0.758 nan 8.300 nan 0.000 0.450 90 D N 4.015 124.107 120.400 -0.513 0.000 2.312 90 D HA 0.193 4.833 4.640 -0.000 0.000 0.248 90 D C 0.600 176.361 176.300 -0.898 0.000 1.086 90 D CA -0.432 53.202 54.000 -0.610 0.000 0.948 90 D CB 1.700 42.233 40.800 -0.445 0.000 1.162 90 D HN 0.646 nan 8.370 nan 0.000 0.446 91 R N 1.152 121.364 120.500 -0.480 0.000 2.060 91 R HA 0.103 4.443 4.340 -0.000 0.000 0.225 91 R C 1.312 177.453 176.300 -0.266 0.000 1.155 91 R CA 1.911 57.806 56.100 -0.342 0.000 0.930 91 R CB -1.077 29.086 30.300 -0.229 0.000 0.829 91 R HN 0.820 nan 8.270 nan 0.000 0.433 92 G N 0.020 108.685 108.800 -0.224 0.000 2.326 92 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.286 92 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.286 92 G C 0.501 175.368 174.900 -0.055 0.000 1.096 92 G CA 0.511 45.525 45.100 -0.144 0.000 1.003 92 G HN 0.397 nan 8.290 nan 0.000 0.503 93 S N -1.042 114.624 115.700 -0.056 0.000 2.398 93 S HA -0.054 4.416 4.470 -0.000 0.000 0.220 93 S C 1.611 176.217 174.600 0.010 0.000 1.038 93 S CA 1.550 59.733 58.200 -0.028 0.000 1.080 93 S CB -0.185 63.000 63.200 -0.026 0.000 1.039 93 S HN 0.604 nan 8.310 nan 0.000 0.419 94 Y N 2.104 122.405 120.300 0.002 0.000 2.883 94 Y HA 0.251 4.801 4.550 -0.000 0.000 0.483 94 Y C 1.533 177.472 175.900 0.065 0.000 1.442 94 Y CA -0.099 58.023 58.100 0.036 0.000 2.027 94 Y CB -0.085 38.401 38.460 0.043 0.000 1.757 94 Y HN -0.035 nan 8.280 nan 0.000 0.680 95 K N -0.507 120.233 120.400 0.568 0.000 3.044 95 K HA -0.003 4.317 4.320 -0.000 0.000 0.336 95 K C -0.989 175.787 176.600 0.294 0.000 1.014 95 K CA 0.319 56.825 56.287 0.365 0.000 1.380 95 K CB -0.586 32.093 32.500 0.299 0.000 1.480 95 K HN 0.560 nan 8.250 nan 0.000 0.595 96 Y N 1.531 121.927 120.300 0.160 0.000 2.529 96 Y HA 0.116 4.666 4.550 -0.000 0.000 0.319 96 Y C 0.947 176.848 175.900 0.003 0.000 1.063 96 Y CA -0.449 57.660 58.100 0.015 0.000 1.178 96 Y CB -0.254 38.213 38.460 0.011 0.000 1.123 96 Y HN 0.517 nan 8.280 nan 0.000 0.625 97 H N -0.724 118.412 119.070 0.110 0.000 2.357 97 H HA 0.225 4.781 4.556 -0.000 0.000 0.301 97 H C 1.634 177.021 175.328 0.098 0.000 1.082 97 H CA 1.286 57.374 56.048 0.066 0.000 1.342 97 H CB -0.021 29.735 29.762 -0.009 0.000 1.389 97 H HN 0.591 nan 8.280 nan 0.000 0.511 98 G N -0.210 108.476 108.800 -0.190 0.000 3.578 98 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.220 98 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.220 98 G C 1.441 176.226 174.900 -0.193 0.000 0.933 98 G CA -0.016 45.050 45.100 -0.057 0.000 0.847 98 G HN 0.314 nan 8.290 nan 0.000 0.612 99 R N 0.369 120.594 120.500 -0.459 0.000 2.235 99 R HA 0.172 4.512 4.340 -0.000 0.000 0.213 99 R C 2.162 178.236 176.300 -0.376 0.000 1.059 99 R CA 1.249 57.156 56.100 -0.322 0.000 0.997 99 R CB 0.077 30.253 30.300 -0.206 0.000 0.884 99 R HN 0.345 nan 8.270 nan 0.000 0.462 100 V N 0.498 120.064 119.914 -0.579 0.000 2.878 100 V HA -0.102 4.018 4.120 -0.000 0.000 0.250 100 V C 2.121 177.956 176.094 -0.432 0.000 1.075 100 V CA 1.207 63.085 62.300 -0.704 0.000 1.096 100 V CB -0.209 30.728 31.823 -1.477 0.000 0.724 100 V HN 0.226 nan 8.190 nan 0.000 0.467 101 K N 1.440 121.764 120.400 -0.127 0.000 2.025 101 K HA 0.144 4.464 4.320 -0.000 0.000 0.211 101 K C 1.327 177.913 176.600 -0.023 0.000 1.029 101 K CA 0.994 57.351 56.287 0.115 0.000 0.948 101 K CB -0.335 32.292 32.500 0.211 0.000 0.768 101 K HN 0.351 nan 8.250 nan 0.000 0.446 102 A N 1.979 124.779 122.820 -0.034 0.000 2.898 102 A HA 0.217 4.537 4.320 -0.000 0.000 0.288 102 A C 0.356 177.895 177.584 -0.075 0.000 1.771 102 A CA 0.369 52.380 52.037 -0.043 0.000 1.383 102 A CB -0.654 18.329 19.000 -0.028 0.000 1.028 102 A HN 0.568 nan 8.150 nan 0.000 0.595 103 L N 0.867 122.036 121.223 -0.091 0.000 1.231 103 L HA 0.137 4.477 4.340 -0.000 0.000 0.068 103 L C 1.754 178.540 176.870 -0.140 0.000 1.471 103 L CA 1.371 56.144 54.840 -0.112 0.000 1.150 103 L CB -0.962 41.011 42.059 -0.143 0.000 2.354 103 L HN 0.400 nan 8.230 nan 0.000 0.450 104 A N -0.721 121.989 122.820 -0.182 0.000 1.970 104 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 104 A C 1.643 179.125 177.584 -0.170 0.000 1.170 104 A CA 1.553 53.436 52.037 -0.257 0.000 0.645 104 A CB -0.502 18.300 19.000 -0.329 0.000 0.816 104 A HN 0.576 nan 8.150 nan 0.000 0.447 105 D N -0.696 119.651 120.400 -0.089 0.000 2.319 105 D HA 0.339 4.979 4.640 -0.000 0.000 0.230 105 D C 0.791 177.069 176.300 -0.037 0.000 1.094 105 D CA 0.815 54.792 54.000 -0.039 0.000 0.856 105 D CB 0.255 41.053 40.800 -0.003 0.000 0.915 105 D HN 0.338 nan 8.370 nan 0.000 0.517 106 A N -0.879 121.906 122.820 -0.057 0.000 2.704 106 A HA 0.520 4.840 4.320 -0.000 0.000 0.260 106 A C 1.439 178.990 177.584 -0.055 0.000 1.144 106 A CA 0.444 52.455 52.037 -0.044 0.000 0.985 106 A CB 0.378 19.354 19.000 -0.040 0.000 1.256 106 A HN 0.114 nan 8.150 nan 0.000 0.598 107 A N 1.081 123.852 122.820 -0.081 0.000 1.835 107 A HA 0.023 4.343 4.320 -0.000 0.000 0.213 107 A C 1.896 179.450 177.584 -0.050 0.000 1.210 107 A CA 1.129 53.111 52.037 -0.090 0.000 0.605 107 A CB -0.427 18.473 19.000 -0.166 0.000 0.860 107 A HN 0.404 nan 8.150 nan 0.000 0.447 108 R N 0.083 120.561 120.500 -0.037 0.000 2.328 108 R HA -0.073 4.267 4.340 -0.000 0.000 0.207 108 R C 1.863 178.164 176.300 0.001 0.000 1.056 108 R CA 0.866 56.968 56.100 0.002 0.000 1.016 108 R CB -0.222 30.096 30.300 0.030 0.000 0.872 108 R HN 0.785 nan 8.270 nan 0.000 0.471 109 E N 0.405 120.598 120.200 -0.012 0.000 2.038 109 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 109 E C 1.803 178.400 176.600 -0.005 0.000 1.000 109 E CA 1.612 58.007 56.400 -0.009 0.000 0.803 109 E CB -0.023 29.667 29.700 -0.016 0.000 0.750 109 E HN 0.436 nan 8.360 nan 0.000 0.448 110 G N -0.724 108.071 108.800 -0.009 0.000 2.645 110 G HA2 0.306 4.266 3.960 -0.000 0.000 0.207 110 G HA3 0.306 4.266 3.960 -0.000 0.000 0.207 110 G C 0.514 175.414 174.900 -0.000 0.000 1.145 110 G CA 0.430 45.526 45.100 -0.006 0.000 0.831 110 G HN 0.483 nan 8.290 nan 0.000 0.563 111 G N -1.393 107.407 108.800 -0.000 0.000 2.911 111 G HA2 0.558 4.519 3.960 -0.000 0.000 0.299 111 G HA3 0.558 4.519 3.960 -0.000 0.000 0.299 111 G C -1.393 173.517 174.900 0.017 0.000 1.283 111 G CA -0.712 44.393 45.100 0.009 0.000 0.805 111 G HN 0.720 nan 8.290 nan 0.000 0.548 112 L N -0.910 120.331 121.223 0.029 0.000 0.595 112 L HA -0.128 4.212 4.340 -0.000 0.000 0.356 112 L C -0.846 176.073 176.870 0.082 0.000 1.004 112 L CA 0.488 55.359 54.840 0.053 0.000 1.223 112 L CB -0.334 41.751 42.059 0.043 0.000 0.049 112 L HN 0.869 nan 8.230 nan 0.000 0.097 113 D N 1.937 122.401 120.400 0.107 0.000 2.462 113 D HA 0.526 5.166 4.640 -0.000 0.000 0.249 113 D C -0.678 175.739 176.300 0.194 0.000 1.117 113 D CA -0.293 53.781 54.000 0.123 0.000 0.900 113 D CB 0.471 41.317 40.800 0.076 0.000 1.039 113 D HN 0.341 nan 8.370 nan 0.000 0.516 114 F N 0.000 119.977 119.950 0.045 0.000 2.286 114 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 114 F CA 0.000 58.040 58.000 0.067 0.000 1.383 114 F CB 0.000 39.047 39.000 0.078 0.000 1.145 114 F HN 0.000 nan 8.300 nan 0.000 0.574