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 1voy_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 -2.361 112.227 114.554 0.057 0.000 3.467 5 T HA 0.155 4.505 4.350 -0.000 0.000 0.258 5 T C 1.395 176.108 174.700 0.021 0.000 0.999 5 T CA 1.202 63.336 62.100 0.058 0.000 1.148 5 T CB 0.002 68.921 68.868 0.084 0.000 1.186 5 T HN 1.148 nan 8.240 nan 0.000 0.401 6 T N 0.712 115.278 114.554 0.020 0.000 3.439 6 T HA 0.363 4.713 4.350 -0.000 0.000 0.251 6 T C 0.871 175.574 174.700 0.004 0.000 1.108 6 T CA 0.843 62.949 62.100 0.010 0.000 0.982 6 T CB -0.784 68.089 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 5.183 7 I HA 0.397 4.567 4.170 -0.000 0.000 0.343 7 I C 1.544 177.655 176.117 -0.010 0.000 1.230 7 I CA -0.125 61.174 61.300 -0.002 0.000 1.473 7 I CB 0.065 38.068 38.000 0.005 0.000 1.569 7 I HN -0.015 nan 8.210 nan 0.000 0.544 8 R N 1.555 122.046 120.500 -0.015 0.000 2.062 8 R HA 0.149 4.489 4.340 -0.000 0.000 0.218 8 R C 0.845 177.092 176.300 -0.089 0.000 1.161 8 R CA 0.210 56.287 56.100 -0.040 0.000 0.994 8 R CB -0.367 29.921 30.300 -0.021 0.000 0.888 8 R HN 0.120 nan 8.270 nan 0.000 0.442 9 R N 2.131 122.569 120.500 -0.102 0.000 2.586 9 R HA -0.072 4.268 4.340 -0.000 0.000 0.346 9 R C 0.388 176.642 176.300 -0.076 0.000 1.044 9 R CA 0.934 56.955 56.100 -0.131 0.000 1.004 9 R CB -0.317 29.933 30.300 -0.083 0.000 0.968 9 R HN 0.382 nan 8.270 nan 0.000 0.438 10 K N 3.182 123.533 120.400 -0.081 0.000 2.353 10 K HA -0.002 4.318 4.320 -0.000 0.000 0.168 10 K C 0.830 177.403 176.600 -0.045 0.000 1.921 10 K CA -0.285 55.974 56.287 -0.047 0.000 1.081 10 K CB -0.126 32.355 32.500 -0.032 0.000 1.821 10 K HN 0.406 nan 8.250 nan 0.000 0.527 11 L N 1.750 122.933 121.223 -0.066 0.000 1.955 11 L HA -0.009 4.331 4.340 -0.000 0.000 0.213 11 L C 0.077 176.928 176.870 -0.032 0.000 1.072 11 L CA 2.038 56.849 54.840 -0.050 0.000 0.755 11 L CB -0.425 41.593 42.059 -0.069 0.000 0.888 11 L HN 0.106 nan 8.230 nan 0.000 0.432 12 R N -0.961 119.512 120.500 -0.044 0.000 2.215 12 R HA 0.331 4.671 4.340 -0.000 0.000 0.337 12 R C 0.153 176.443 176.300 -0.016 0.000 1.010 12 R CA 0.212 56.302 56.100 -0.018 0.000 0.871 12 R CB 1.164 31.456 30.300 -0.014 0.000 1.134 12 R HN 0.225 nan 8.270 nan 0.000 0.477 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 1.065 175.775 174.700 0.016 0.000 0.899 13 T CA -0.462 61.641 62.100 0.004 0.000 1.057 13 T CB 0.088 68.956 68.868 0.000 0.000 1.109 13 T HN 0.253 nan 8.240 nan 0.000 0.341 14 R N 1.422 121.931 120.500 0.015 0.000 2.240 14 R HA 0.290 4.630 4.340 -0.000 0.000 0.203 14 R C 2.101 178.417 176.300 0.026 0.000 1.011 14 R CA 0.416 56.528 56.100 0.020 0.000 1.007 14 R CB -0.198 30.110 30.300 0.014 0.000 0.911 14 R HN 0.242 nan 8.270 nan 0.000 0.468 15 R N 0.803 121.319 120.500 0.026 0.000 2.240 15 R HA 0.015 4.355 4.340 -0.000 0.000 0.203 15 R C 1.393 177.728 176.300 0.058 0.000 1.011 15 R CA 0.659 56.779 56.100 0.034 0.000 1.007 15 R CB 0.316 30.633 30.300 0.027 0.000 0.911 15 R HN -0.027 nan 8.270 nan 0.000 0.468 16 K N 0.264 120.704 120.400 0.068 0.000 1.995 16 K HA -0.025 4.295 4.320 -0.000 0.000 0.207 16 K C 0.877 177.552 176.600 0.125 0.000 1.041 16 K CA 0.686 57.043 56.287 0.117 0.000 0.942 16 K CB -0.764 31.785 32.500 0.080 0.000 0.731 16 K HN 0.035 nan 8.250 nan 0.000 0.439 17 V N 3.350 123.314 119.914 0.083 0.000 2.399 17 V HA -0.002 4.118 4.120 -0.000 0.000 0.245 17 V C -0.110 176.016 176.094 0.053 0.000 1.089 17 V CA 0.611 62.954 62.300 0.071 0.000 1.196 17 V CB -0.558 31.294 31.823 0.049 0.000 1.221 17 V HN 0.351 nan 8.190 nan 0.000 0.482 18 R N 3.450 123.981 120.500 0.053 0.000 2.487 18 R HA 0.217 4.557 4.340 -0.000 0.000 0.237 18 R C 0.383 176.684 176.300 0.001 0.000 0.629 18 R CA 0.747 56.861 56.100 0.024 0.000 0.861 18 R CB -0.266 30.047 30.300 0.021 0.000 1.381 18 R HN 0.684 nan 8.270 nan 0.000 0.558 19 T N -3.113 111.446 114.554 0.009 0.000 3.177 19 T HA 0.041 4.391 4.350 -0.000 0.000 0.267 19 T C 0.750 175.449 174.700 -0.002 0.000 0.858 19 T CA 0.589 62.665 62.100 -0.039 0.000 0.846 19 T CB 0.874 69.661 68.868 -0.135 0.000 1.256 19 T HN 0.071 nan 8.240 nan 0.000 0.601 20 T N 0.423 115.004 114.554 0.045 0.000 3.044 20 T HA 0.190 4.540 4.350 -0.000 0.000 0.260 20 T C 1.364 176.086 174.700 0.036 0.000 1.019 20 T CA 1.051 63.185 62.100 0.057 0.000 0.921 20 T CB 0.179 69.103 68.868 0.092 0.000 1.053 20 T HN 0.261 nan 8.240 nan 0.000 0.533 21 T N -0.575 113.995 114.554 0.027 0.000 3.087 21 T HA 0.594 4.944 4.350 -0.000 0.000 0.283 21 T C 1.142 175.847 174.700 0.008 0.000 0.956 21 T CA 0.544 62.656 62.100 0.019 0.000 0.894 21 T CB 0.025 68.906 68.868 0.022 0.000 1.160 21 T HN 0.249 nan 8.240 nan 0.000 0.532 22 A N -0.382 122.438 122.820 0.001 0.000 2.469 22 A HA 0.879 5.199 4.320 -0.000 0.000 0.245 22 A C 1.459 179.033 177.584 -0.017 0.000 1.221 22 A CA 0.691 52.722 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 -2.817 119.994 122.820 -0.013 0.000 1.792 23 A HA 0.421 4.741 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 -0.431 18.547 19.000 -0.037 0.000 1.554 23 A HN 0.886 nan 8.150 nan 0.000 0.340 24 S N -0.953 114.751 115.700 0.005 0.000 3.358 24 S HA -0.213 4.257 4.470 -0.000 0.000 0.309 24 S C 1.171 175.782 174.600 0.019 0.000 1.247 24 S CA 1.347 59.557 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 -0.243 108.563 108.800 0.011 0.000 3.042 25 G HA2 0.284 4.244 3.960 -0.000 0.000 0.212 25 G HA3 0.284 4.244 3.960 -0.000 0.000 0.212 25 G C 0.267 175.185 174.900 0.031 0.000 1.166 25 G CA -0.240 44.867 45.100 0.011 0.000 0.767 25 G HN 0.473 nan 8.290 nan 0.000 0.546 26 R N -0.539 119.993 120.500 0.054 0.000 2.807 26 R HA 0.570 4.910 4.340 -0.000 0.000 0.276 26 R C -0.530 175.850 176.300 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 32.279 30.300 0.151 0.000 1.191 26 R HN 0.011 nan 8.270 nan 0.000 0.471 27 L N 1.665 122.975 121.223 0.145 0.000 2.479 27 L HA 0.456 4.796 4.340 -0.000 0.000 0.249 27 L C 1.043 177.979 176.870 0.110 0.000 1.178 27 L CA -0.628 54.276 54.840 0.106 0.000 0.811 27 L CB 0.369 42.475 42.059 0.079 0.000 1.187 27 L HN 0.439 nan 8.230 nan 0.000 0.480 28 R N 0.250 120.785 120.500 0.059 0.000 2.523 28 R HA 0.778 5.118 4.340 -0.000 0.000 0.216 28 R C -0.947 175.334 176.300 -0.032 0.000 1.279 28 R CA -0.812 55.302 56.100 0.025 0.000 1.015 28 R CB 0.445 30.758 30.300 0.022 0.000 1.756 28 R HN 0.382 nan 8.270 nan 0.000 0.528 29 L N -0.142 121.041 121.223 -0.066 0.000 3.481 29 L HA 0.042 4.382 4.340 -0.000 0.000 0.267 29 L C 0.105 176.883 176.870 -0.152 0.000 0.972 29 L CA -0.183 54.591 54.840 -0.111 0.000 1.150 29 L CB 2.067 44.024 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 0.252 174.462 174.600 -0.651 0.000 1.036 30 S CA 1.089 59.095 58.200 -0.324 0.000 1.050 30 S CB -0.092 62.996 63.200 -0.186 0.000 1.016 30 S HN 0.639 nan 8.310 nan 0.000 0.419 31 V N 1.412 120.963 119.914 -0.606 0.000 3.478 31 V HA -0.200 3.920 4.120 -0.000 0.000 0.490 31 V C -1.519 174.112 176.094 -0.770 0.000 0.682 31 V CA 0.203 62.206 62.300 -0.494 0.000 2.029 31 V CB -1.656 29.989 31.823 -0.296 0.000 2.466 31 V HN 0.492 nan 8.190 nan 0.000 0.504 32 Y N 4.248 124.557 120.300 0.016 0.000 2.524 32 Y HA 0.688 5.238 4.550 -0.000 0.000 0.347 32 Y C 0.848 176.759 175.900 0.019 0.000 1.005 32 Y CA -1.265 56.841 58.100 0.010 0.000 1.025 32 Y CB 1.824 40.273 38.460 -0.019 0.000 1.275 32 Y HN 0.539 nan 8.280 nan 0.000 0.460 33 R N 0.334 120.949 120.500 0.192 0.000 1.966 33 R HA 0.019 4.359 4.340 -0.000 0.000 0.170 33 R C 1.361 177.712 176.300 0.084 0.000 1.036 33 R CA 1.044 57.202 56.100 0.096 0.000 1.316 33 R CB -0.727 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 -1.248 114.482 115.700 0.050 0.000 1.891 34 S HA -0.322 4.148 4.470 -0.000 0.000 0.224 34 S C 0.608 175.226 174.600 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 61.812 63.200 0.015 0.000 2.103 34 S HN 0.545 nan 8.310 nan 0.000 0.555 35 S N -0.412 115.314 115.700 0.044 0.000 3.270 35 S HA -0.200 4.270 4.470 -0.000 0.000 0.293 35 S C -0.209 174.425 174.600 0.055 0.000 1.278 35 S CA 2.017 60.242 58.200 0.040 0.000 1.038 35 S CB -0.802 62.408 63.200 0.015 0.000 1.218 35 S HN 0.872 nan 8.310 nan 0.000 0.659 36 K N 0.274 120.723 120.400 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 1.083 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 -0.194 118.917 119.070 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 1.949 58.079 56.048 0.137 0.000 1.901 37 H CB -0.640 29.248 29.762 0.210 0.000 2.257 37 H HN 0.638 nan 8.280 nan 0.000 0.961 38 I N -7.077 113.742 120.570 0.414 0.000 3.910 38 I HA 0.192 4.362 4.170 -0.000 0.000 0.272 38 I C 0.071 176.421 176.117 0.388 0.000 1.091 38 I CA -0.321 61.148 61.300 0.281 0.000 1.350 38 I CB 0.308 38.398 38.000 0.150 0.000 1.844 38 I HN 0.532 nan 8.210 nan 0.000 0.399 39 Y N 1.679 122.039 120.300 0.100 0.000 3.039 39 Y HA -0.157 4.393 4.550 -0.000 0.000 0.427 39 Y C 1.078 177.009 175.900 0.052 0.000 1.167 39 Y CA 1.049 59.200 58.100 0.084 0.000 2.014 39 Y CB -1.661 36.863 38.460 0.107 0.000 1.140 39 Y HN 0.686 nan 8.280 nan 0.000 0.608 40 A N -1.703 121.268 122.820 0.251 0.000 1.717 40 A HA 0.499 4.819 4.320 -0.000 0.000 0.130 40 A C 0.115 177.777 177.584 0.131 0.000 1.521 40 A CA 0.877 52.982 52.037 0.114 0.000 2.623 40 A CB -0.233 18.791 19.000 0.040 0.000 2.723 40 A HN 1.553 nan 8.150 nan 0.000 1.296 41 Q N 0.306 120.172 119.800 0.110 0.000 2.382 41 Q HA -0.100 4.240 4.340 -0.000 0.000 0.345 41 Q C -1.070 174.970 176.000 0.066 0.000 1.350 41 Q CA 0.921 56.789 55.803 0.108 0.000 0.892 41 Q CB -1.999 26.847 28.738 0.179 0.000 1.058 41 Q HN 0.667 nan 8.270 nan 0.000 0.318 42 I N 2.955 123.548 120.570 0.039 0.000 2.982 42 I HA 0.724 4.894 4.170 -0.000 0.000 0.312 42 I C 0.360 176.496 176.117 0.031 0.000 1.041 42 I CA -1.440 59.875 61.300 0.024 0.000 1.053 42 I CB 1.497 39.503 38.000 0.010 0.000 1.248 42 I HN 0.456 nan 8.210 nan 0.000 0.471 43 I N 1.140 121.728 120.570 0.030 0.000 2.722 43 I HA 0.218 4.388 4.170 -0.000 0.000 0.295 43 I C -1.063 175.074 176.117 0.034 0.000 1.161 43 I CA -0.505 60.814 61.300 0.032 0.000 1.032 43 I CB 2.194 40.214 38.000 0.034 0.000 1.244 43 I HN 0.431 nan 8.210 nan 0.000 0.421 44 D N 4.596 125.016 120.400 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 0.935 54.957 54.000 0.036 0.000 0.885 44 D CB 0.728 41.547 40.800 0.033 0.000 1.192 44 D HN 0.534 nan 8.370 nan 0.000 0.436 45 D N 1.531 121.956 120.400 0.040 0.000 10.830 45 D HA -0.219 4.421 4.640 -0.000 0.000 0.342 45 D C 0.430 176.751 176.300 0.035 0.000 3.116 45 D CA 0.847 54.868 54.000 0.037 0.000 2.688 45 D CB -0.339 40.478 40.800 0.028 0.000 1.183 45 D HN 0.205 nan 8.370 nan 0.000 0.934 46 S N 2.842 118.564 115.700 0.036 0.000 2.440 46 S HA -0.179 4.291 4.470 -0.000 0.000 0.238 46 S C 1.277 175.893 174.600 0.027 0.000 1.010 46 S CA 1.630 59.850 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 0.684 121.198 120.500 0.023 0.000 3.570 47 R HA 0.468 4.808 4.340 -0.000 0.000 0.233 47 R C -0.208 176.104 176.300 0.020 0.000 1.492 47 R CA 0.293 56.405 56.100 0.020 0.000 1.504 47 R CB -0.316 29.994 30.300 0.016 0.000 1.314 47 R HN 0.393 nan 8.270 nan 0.000 0.687 48 G N 1.069 109.882 108.800 0.022 0.000 2.377 48 G HA2 0.116 4.076 3.960 -0.000 0.000 0.297 48 G HA3 0.116 4.076 3.960 -0.000 0.000 0.297 48 G C -1.287 173.628 174.900 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 -1.126 118.689 119.800 0.026 0.000 1.992 49 Q HA 0.153 4.493 4.340 -0.000 0.000 0.207 49 Q C -0.480 175.538 176.000 0.030 0.000 0.786 49 Q CA 0.157 55.977 55.803 0.029 0.000 0.943 49 Q CB -0.455 28.300 28.738 0.028 0.000 1.306 49 Q HN 1.427 nan 8.270 nan 0.000 0.376 50 T N -0.827 113.743 114.554 0.027 0.000 2.949 50 T HA 0.758 5.108 4.350 -0.000 0.000 0.300 50 T C -0.841 173.875 174.700 0.027 0.000 0.988 50 T CA -0.673 61.443 62.100 0.027 0.000 0.993 50 T CB 1.873 70.754 68.868 0.021 0.000 0.984 50 T HN 0.254 nan 8.240 nan 0.000 0.442 51 L N 1.954 123.195 121.223 0.031 0.000 2.653 51 L HA 0.881 5.221 4.340 -0.000 0.000 0.257 51 L C -0.696 176.195 176.870 0.036 0.000 0.969 51 L CA -0.459 54.400 54.840 0.030 0.000 0.869 51 L CB 1.405 43.483 42.059 0.031 0.000 1.439 51 L HN 1.035 nan 8.230 nan 0.000 0.414 52 A N 1.646 124.484 122.820 0.030 0.000 2.257 52 A HA 1.022 5.342 4.320 -0.000 0.000 0.290 52 A C 0.093 177.697 177.584 0.035 0.000 1.201 52 A CA 0.510 52.566 52.037 0.032 0.000 0.863 52 A CB 0.644 19.657 19.000 0.022 0.000 1.256 52 A HN 1.859 nan 8.150 nan 0.000 0.506 53 A N -2.447 120.391 122.820 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 0.522 52.564 52.037 0.008 0.000 1.134 53 A CB -0.361 18.670 19.000 0.051 0.000 2.248 53 A HN 2.517 nan 8.150 nan 0.000 1.056 54 A N -2.244 120.507 122.820 -0.115 0.000 3.742 54 A HA 0.947 5.267 4.320 -0.000 0.000 0.282 54 A C 0.014 177.410 177.584 -0.313 0.000 1.117 54 A CA 0.607 52.552 52.037 -0.155 0.000 0.624 54 A CB 0.329 19.240 19.000 -0.147 0.000 1.548 54 A HN 2.110 nan 8.150 nan 0.000 0.723 55 S N -2.633 112.896 115.700 -0.285 0.000 3.497 55 S HA 0.586 5.056 4.470 -0.000 0.000 0.319 55 S C 0.984 175.518 174.600 -0.110 0.000 1.195 55 S CA 0.724 58.774 58.200 -0.250 0.000 1.118 55 S CB 0.148 63.383 63.200 0.058 0.000 1.495 55 S HN 1.857 nan 8.310 nan 0.000 0.655 56 S N 1.586 117.333 115.700 0.077 0.000 2.121 56 S HA 0.537 5.007 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 0.865 59.071 58.200 0.010 0.000 2.333 56 S CB -1.442 61.760 63.200 0.004 0.000 0.305 56 S HN 2.320 nan 8.310 nan 0.000 0.351 57 A N -0.068 122.748 122.820 -0.006 0.000 2.822 57 A HA 0.086 4.406 4.320 -0.000 0.000 0.287 57 A C 0.752 178.322 177.584 -0.022 0.000 1.479 57 A CA 1.582 53.613 52.037 -0.009 0.000 0.779 57 A CB -2.184 16.816 19.000 -0.001 0.000 1.022 57 A HN 1.713 nan 8.150 nan 0.000 0.532 58 A N -1.374 121.427 122.820 -0.033 0.000 2.218 58 A HA 0.763 5.083 4.320 -0.000 0.000 0.198 58 A C -0.188 177.376 177.584 -0.034 0.000 1.857 58 A CA 0.385 52.401 52.037 -0.034 0.000 1.620 58 A CB 0.516 19.491 19.000 -0.043 0.000 1.424 58 A HN 0.899 nan 8.150 nan 0.000 0.562 59 L N 1.347 122.546 121.223 -0.040 0.000 2.345 59 L HA 0.482 4.822 4.340 -0.000 0.000 0.274 59 L C -0.526 176.313 176.870 -0.052 0.000 0.999 59 L CA 0.071 54.888 54.840 -0.037 0.000 0.849 59 L CB 0.824 42.865 42.059 -0.031 0.000 1.220 59 L HN 0.587 nan 8.230 nan 0.000 0.422 60 K N 2.426 122.795 120.400 -0.053 0.000 2.367 60 K HA 0.595 4.915 4.320 -0.000 0.000 0.263 60 K C -0.889 175.680 176.600 -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 2.175 117.846 115.700 -0.049 0.000 2.333 61 S HA 0.170 4.640 4.470 -0.000 0.000 0.208 61 S C -0.298 174.286 174.600 -0.028 0.000 0.911 61 S CA -0.892 57.289 58.200 -0.031 0.000 1.075 61 S CB 1.291 64.478 63.200 -0.022 0.000 1.293 61 S HN 0.849 nan 8.310 nan 0.000 0.396 62 G N 2.320 111.105 108.800 -0.026 0.000 2.460 62 G HA2 0.284 4.244 3.960 -0.000 0.000 0.230 62 G HA3 0.284 4.244 3.960 -0.000 0.000 0.230 62 G C -0.053 174.846 174.900 -0.002 0.000 1.248 62 G CA 0.381 45.474 45.100 -0.012 0.000 0.863 62 G HN 0.707 nan 8.290 nan 0.000 0.549 63 N N 0.162 118.866 118.700 0.008 0.000 3.356 63 N HA 0.250 4.990 4.740 -0.000 0.000 0.246 63 N C 0.206 175.730 175.510 0.023 0.000 1.480 63 N CA -0.838 52.219 53.050 0.012 0.000 0.877 63 N CB 0.831 39.322 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 0.818 57.131 56.287 0.044 0.000 0.897 64 K CB -0.559 31.965 32.500 0.041 0.000 1.283 64 K HN 0.390 nan 8.250 nan 0.000 0.477 65 T N 1.625 116.204 114.554 0.042 0.000 2.558 65 T HA -0.060 4.290 4.350 -0.000 0.000 0.247 65 T C -0.027 174.681 174.700 0.013 0.000 1.146 65 T CA 1.279 63.398 62.100 0.032 0.000 1.289 65 T CB -0.443 68.441 68.868 0.027 0.000 0.905 65 T HN 0.062 nan 8.240 nan 0.000 0.397 66 D N 1.532 121.937 120.400 0.009 0.000 2.541 66 D HA 0.286 4.926 4.640 -0.000 0.000 0.231 66 D C 0.629 176.930 176.300 0.001 0.000 1.163 66 D CA 0.411 54.412 54.000 0.001 0.000 1.077 66 D CB 0.161 40.961 40.800 -0.000 0.000 1.110 66 D HN 0.431 nan 8.370 nan 0.000 0.499 67 T N -1.755 112.800 114.554 0.001 0.000 3.415 67 T HA 0.142 4.492 4.350 -0.000 0.000 0.275 67 T C 1.330 176.034 174.700 0.006 0.000 0.864 67 T CA 0.534 62.637 62.100 0.004 0.000 0.796 67 T CB -0.268 68.608 68.868 0.014 0.000 1.240 67 T HN 0.190 nan 8.240 nan 0.000 0.789 68 A N 1.068 123.887 122.820 -0.002 0.000 1.887 68 A HA 0.718 5.038 4.320 -0.000 0.000 0.212 68 A C 2.497 180.061 177.584 -0.034 0.000 1.198 68 A CA 1.403 53.430 52.037 -0.015 0.000 0.628 68 A CB -1.069 17.912 19.000 -0.032 0.000 0.847 68 A HN 0.740 nan 8.150 nan 0.000 0.449 69 A N 0.184 122.983 122.820 -0.036 0.000 2.076 69 A HA 0.167 4.487 4.320 -0.000 0.000 0.220 69 A C 2.337 179.902 177.584 -0.033 0.000 1.160 69 A CA 1.949 53.962 52.037 -0.040 0.000 0.653 69 A CB -0.881 18.100 19.000 -0.032 0.000 0.801 69 A HN 0.940 nan 8.150 nan 0.000 0.455 70 A N 0.199 123.005 122.820 -0.024 0.000 1.829 70 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 70 A C 2.240 179.808 177.584 -0.027 0.000 1.207 70 A CA 2.618 54.641 52.037 -0.022 0.000 0.622 70 A CB -1.519 17.470 19.000 -0.018 0.000 0.846 70 A HN 1.175 nan 8.150 nan 0.000 0.447 71 V N -1.437 118.462 119.914 -0.024 0.000 2.944 71 V HA -0.065 4.055 4.120 -0.000 0.000 0.265 71 V C 2.135 178.208 176.094 -0.035 0.000 1.125 71 V CA 1.822 64.105 62.300 -0.029 0.000 1.145 71 V CB -1.945 29.867 31.823 -0.018 0.000 0.725 71 V HN 0.549 nan 8.190 nan 0.000 0.510 72 G N -0.283 108.492 108.800 -0.042 0.000 2.535 72 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.218 72 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.218 72 G C 1.481 176.354 174.900 -0.044 0.000 1.122 72 G CA 1.013 46.081 45.100 -0.054 0.000 0.769 72 G HN 0.562 nan 8.290 nan 0.000 0.549 73 K N -1.068 119.312 120.400 -0.034 0.000 2.705 73 K HA 0.266 4.586 4.320 -0.000 0.000 0.197 73 K C 2.245 178.831 176.600 -0.024 0.000 1.624 73 K CA 0.651 56.922 56.287 -0.026 0.000 1.197 73 K CB -0.554 31.932 32.500 -0.023 0.000 1.603 73 K HN 0.050 nan 8.250 nan 0.000 0.597 74 A N 1.627 124.431 122.820 -0.027 0.000 2.024 74 A HA 0.071 4.391 4.320 -0.000 0.000 0.220 74 A C 1.061 178.626 177.584 -0.032 0.000 1.164 74 A CA 1.038 53.058 52.037 -0.028 0.000 0.643 74 A CB -0.144 18.838 19.000 -0.030 0.000 0.806 74 A HN 0.249 nan 8.150 nan 0.000 0.451 75 L N -2.002 119.201 121.223 -0.034 0.000 2.448 75 L HA 0.439 4.779 4.340 -0.000 0.000 0.257 75 L C 0.236 177.088 176.870 -0.030 0.000 1.504 75 L CA 0.093 54.911 54.840 -0.037 0.000 0.852 75 L CB 1.285 43.312 42.059 -0.053 0.000 1.051 75 L HN 0.148 nan 8.230 nan 0.000 0.518 76 A N 0.195 123.000 122.820 -0.024 0.000 2.571 76 A HA 0.786 5.106 4.320 -0.000 0.000 0.274 76 A C 1.119 178.696 177.584 -0.012 0.000 1.196 76 A CA 0.778 52.803 52.037 -0.020 0.000 0.957 76 A CB 0.575 19.562 19.000 -0.022 0.000 1.150 76 A HN 0.564 nan 8.150 nan 0.000 0.539 77 A N -1.974 120.839 122.820 -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 -0.940 18.058 19.000 -0.004 0.000 1.572 77 A HN 1.104 nan 8.150 nan 0.000 0.416 78 A N 0.303 123.113 122.820 -0.016 0.000 1.986 78 A HA 0.221 4.541 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 2.529 54.554 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 1.433 nan 8.150 nan 0.000 0.451 79 A N -1.606 121.206 122.820 -0.014 0.000 2.192 79 A HA 0.630 4.950 4.320 -0.000 0.000 0.208 79 A C 1.439 179.023 177.584 0.001 0.000 1.220 79 A CA 0.742 52.774 52.037 -0.007 0.000 0.900 79 A CB -0.261 18.733 19.000 -0.008 0.000 0.937 79 A HN 1.033 nan 8.150 nan 0.000 0.487 80 A N 0.834 123.654 122.820 0.001 0.000 3.026 80 A HA 0.329 4.649 4.320 -0.000 0.000 0.272 80 A C 0.993 178.581 177.584 0.007 0.000 1.782 80 A CA 0.444 52.484 52.037 0.006 0.000 1.451 80 A CB -0.634 18.370 19.000 0.007 0.000 1.081 80 A HN 0.623 nan 8.150 nan 0.000 0.611 81 E N 1.564 121.768 120.200 0.007 0.000 2.011 81 E HA -0.074 4.276 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 0.541 56.945 56.400 0.007 0.000 0.814 81 E CB -0.083 29.621 29.700 0.007 0.000 0.775 81 E HN 0.417 nan 8.360 nan 0.000 0.454 82 K N 0.338 120.745 120.400 0.012 0.000 2.405 82 K HA 0.003 4.323 4.320 -0.000 0.000 0.273 82 K C 0.534 177.142 176.600 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 32.301 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 1.043 175.952 174.900 0.015 0.000 0.992 83 G CA 0.484 45.593 45.100 0.015 0.000 0.624 83 G HN 0.690 nan 8.290 nan 0.000 0.543 84 I N -1.936 118.643 120.570 0.014 0.000 4.300 84 I HA -0.319 3.851 4.170 -0.000 0.000 0.079 84 I C 0.693 176.821 176.117 0.018 0.000 0.562 84 I CA 2.640 63.948 61.300 0.013 0.000 1.126 84 I CB -1.114 36.893 38.000 0.011 0.000 1.002 84 I HN 0.901 nan 8.210 nan 0.000 0.174 85 K N 0.919 121.333 120.400 0.023 0.000 2.557 85 K HA 0.711 5.031 4.320 -0.000 0.000 0.257 85 K C -0.729 175.891 176.600 0.034 0.000 0.933 85 K CA -0.805 55.501 56.287 0.031 0.000 0.820 85 K CB 2.204 34.722 32.500 0.031 0.000 1.330 85 K HN 0.027 nan 8.250 nan 0.000 0.432 86 Q N 2.173 121.999 119.800 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 -0.138 55.690 55.803 0.041 0.000 0.887 86 Q CB 0.842 29.600 28.738 0.032 0.000 1.565 86 Q HN 0.640 nan 8.270 nan 0.000 0.394 87 V N 0.277 120.229 119.914 0.063 0.000 3.548 87 V HA -0.197 3.923 4.120 -0.000 0.000 0.496 87 V C -0.233 175.927 176.094 0.111 0.000 0.682 87 V CA 1.100 63.444 62.300 0.073 0.000 2.033 87 V CB -1.221 30.624 31.823 0.037 0.000 2.463 87 V HN 0.327 nan 8.190 nan 0.000 0.506 88 V N 5.596 125.620 119.914 0.183 0.000 3.074 88 V HA 0.847 4.967 4.120 -0.000 0.000 0.314 88 V C -0.440 175.938 176.094 0.474 0.000 1.117 88 V CA -0.781 61.670 62.300 0.251 0.000 1.014 88 V CB 2.468 34.407 31.823 0.194 0.000 1.057 88 V HN 0.804 nan 8.190 nan 0.000 0.438 89 F N 2.045 122.151 119.950 0.260 0.000 2.578 89 F HA 0.605 5.132 4.527 -0.000 0.000 0.311 89 F C -0.697 175.258 175.800 0.259 0.000 1.094 89 F CA -0.778 57.437 58.000 0.359 0.000 0.923 89 F CB 1.915 41.003 39.000 0.147 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 0.192 4.832 4.640 -0.000 0.000 0.248 90 D C 0.601 176.362 176.300 -0.898 0.000 1.086 90 D CA -0.429 53.204 54.000 -0.611 0.000 0.948 90 D CB 1.700 42.233 40.800 -0.446 0.000 1.162 90 D HN 0.647 nan 8.370 nan 0.000 0.446 91 R N 1.165 121.377 120.500 -0.480 0.000 2.060 91 R HA 0.103 4.443 4.340 -0.000 0.000 0.225 91 R C 1.312 177.452 176.300 -0.266 0.000 1.155 91 R CA 1.912 57.807 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 0.510 45.524 45.100 -0.143 0.000 1.003 92 G HN 0.397 nan 8.290 nan 0.000 0.503 93 S N -1.040 114.627 115.700 -0.056 0.000 2.398 93 S HA -0.056 4.414 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 1.552 59.735 58.200 -0.028 0.000 1.080 93 S CB -0.187 62.998 63.200 -0.025 0.000 1.039 93 S HN 0.605 nan 8.310 nan 0.000 0.419 94 Y N 2.108 122.410 120.300 0.002 0.000 2.883 94 Y HA 0.251 4.801 4.550 -0.000 0.000 0.483 94 Y C 1.534 177.473 175.900 0.066 0.000 1.442 94 Y CA -0.098 58.024 58.100 0.037 0.000 2.027 94 Y CB -0.085 38.401 38.460 0.043 0.000 1.757 94 Y HN -0.033 nan 8.280 nan 0.000 0.680 95 K N -0.507 120.234 120.400 0.568 0.000 3.044 95 K HA -0.003 4.317 4.320 -0.000 0.000 0.336 95 K C -0.989 175.788 176.600 0.294 0.000 1.014 95 K CA 0.320 56.825 56.287 0.365 0.000 1.380 95 K CB -0.586 32.094 32.500 0.299 0.000 1.480 95 K HN 0.561 nan 8.250 nan 0.000 0.595 96 Y N 1.532 121.927 120.300 0.160 0.000 2.529 96 Y HA 0.116 4.666 4.550 0.000 0.000 0.319 96 Y C 0.944 176.845 175.900 0.002 0.000 1.063 96 Y CA -0.448 57.661 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 -0.724 118.411 119.070 0.110 0.000 2.357 97 H HA 0.228 4.784 4.556 -0.000 0.000 0.301 97 H C 1.633 177.020 175.328 0.098 0.000 1.082 97 H CA 1.281 57.369 56.048 0.066 0.000 1.342 97 H CB -0.013 29.743 29.762 -0.009 0.000 1.389 97 H HN 0.592 nan 8.280 nan 0.000 0.511 98 G N -0.198 108.489 108.800 -0.189 0.000 3.578 98 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.220 98 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.220 98 G C 1.442 176.227 174.900 -0.193 0.000 0.933 98 G CA -0.016 45.050 45.100 -0.056 0.000 0.847 98 G HN 0.314 nan 8.290 nan 0.000 0.612 99 R N 0.372 120.597 120.500 -0.459 0.000 2.235 99 R HA 0.172 4.512 4.340 -0.000 0.000 0.213 99 R C 2.163 178.238 176.300 -0.376 0.000 1.059 99 R CA 1.249 57.156 56.100 -0.322 0.000 0.997 99 R CB 0.075 30.252 30.300 -0.206 0.000 0.884 99 R HN 0.346 nan 8.270 nan 0.000 0.462 100 V N 0.499 120.065 119.914 -0.580 0.000 2.878 100 V HA -0.103 4.017 4.120 -0.000 0.000 0.250 100 V C 2.122 177.956 176.094 -0.433 0.000 1.075 100 V CA 1.209 63.086 62.300 -0.705 0.000 1.096 100 V CB -0.210 30.726 31.823 -1.479 0.000 0.724 100 V HN 0.227 nan 8.190 nan 0.000 0.467 101 K N 1.436 121.759 120.400 -0.129 0.000 2.025 101 K HA 0.144 4.464 4.320 -0.000 0.000 0.211 101 K C 1.326 177.912 176.600 -0.023 0.000 1.029 101 K CA 0.994 57.350 56.287 0.115 0.000 0.948 101 K CB -0.334 32.293 32.500 0.212 0.000 0.768 101 K HN 0.352 nan 8.250 nan 0.000 0.446 102 A N 1.981 124.780 122.820 -0.034 0.000 2.898 102 A HA 0.219 4.539 4.320 -0.000 0.000 0.288 102 A C 0.354 177.892 177.584 -0.075 0.000 1.771 102 A CA 0.367 52.378 52.037 -0.043 0.000 1.383 102 A CB -0.652 18.331 19.000 -0.028 0.000 1.028 102 A HN 0.568 nan 8.150 nan 0.000 0.595 103 L N 0.887 122.055 121.223 -0.091 0.000 1.231 103 L HA 0.135 4.475 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 -0.963 41.010 42.059 -0.143 0.000 2.354 103 L HN 0.401 nan 8.230 nan 0.000 0.450 104 A N -0.714 121.996 122.820 -0.182 0.000 1.970 104 A HA 0.000 4.320 4.320 -0.000 0.000 0.216 104 A C 1.645 179.127 177.584 -0.170 0.000 1.170 104 A CA 1.561 53.444 52.037 -0.257 0.000 0.645 104 A CB -0.507 18.295 19.000 -0.329 0.000 0.816 104 A HN 0.577 nan 8.150 nan 0.000 0.447 105 D N -0.694 119.652 120.400 -0.089 0.000 2.319 105 D HA 0.338 4.978 4.640 -0.000 0.000 0.230 105 D C 0.793 177.070 176.300 -0.037 0.000 1.094 105 D CA 0.815 54.791 54.000 -0.039 0.000 0.856 105 D CB 0.252 41.050 40.800 -0.003 0.000 0.915 105 D HN 0.338 nan 8.370 nan 0.000 0.517 106 A N -0.880 121.906 122.820 -0.057 0.000 2.704 106 A HA 0.521 4.840 4.320 -0.000 0.000 0.260 106 A C 1.438 178.989 177.584 -0.055 0.000 1.144 106 A CA 0.442 52.453 52.037 -0.044 0.000 0.985 106 A CB 0.383 19.359 19.000 -0.040 0.000 1.256 106 A HN 0.114 nan 8.150 nan 0.000 0.598 107 A N 1.075 123.847 122.820 -0.081 0.000 1.835 107 A HA 0.025 4.345 4.320 -0.000 0.000 0.213 107 A C 1.895 179.449 177.584 -0.050 0.000 1.210 107 A CA 1.121 53.104 52.037 -0.090 0.000 0.605 107 A CB -0.426 18.474 19.000 -0.167 0.000 0.860 107 A HN 0.403 nan 8.150 nan 0.000 0.447 108 R N 0.088 120.565 120.500 -0.037 0.000 2.328 108 R HA -0.072 4.268 4.340 -0.000 0.000 0.207 108 R C 1.862 178.162 176.300 0.001 0.000 1.056 108 R CA 0.866 56.967 56.100 0.002 0.000 1.016 108 R CB -0.222 30.097 30.300 0.030 0.000 0.872 108 R HN 0.785 nan 8.270 nan 0.000 0.471 109 E N 0.404 120.597 120.200 -0.012 0.000 2.038 109 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 109 E C 1.801 178.398 176.600 -0.005 0.000 1.000 109 E CA 1.610 58.005 56.400 -0.009 0.000 0.803 109 E CB -0.022 29.669 29.700 -0.016 0.000 0.750 109 E HN 0.436 nan 8.360 nan 0.000 0.448 110 G N -0.721 108.073 108.800 -0.009 0.000 2.645 110 G HA2 0.307 4.267 3.960 -0.000 0.000 0.207 110 G HA3 0.307 4.267 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 0.429 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 -1.393 107.406 108.800 -0.000 0.000 2.911 111 G HA2 0.559 4.519 3.960 -0.000 0.000 0.299 111 G HA3 0.559 4.519 3.960 -0.000 0.000 0.299 111 G C -1.396 173.515 174.900 0.017 0.000 1.283 111 G CA -0.710 44.395 45.100 0.009 0.000 0.805 111 G HN 0.721 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 -0.127 4.213 4.340 -0.000 0.000 0.356 112 L C -0.843 176.076 176.870 0.082 0.000 1.004 112 L CA 0.487 55.358 54.840 0.053 0.000 1.223 112 L CB -0.338 41.747 42.059 0.043 0.000 0.049 112 L HN 0.870 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 0.527 5.167 4.640 -0.000 0.000 0.249 113 D C -0.677 175.739 176.300 0.195 0.000 1.117 113 D CA -0.294 53.780 54.000 0.123 0.000 0.900 113 D CB 0.471 41.316 40.800 0.076 0.000 1.039 113 D HN 0.342 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