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 1vor_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 -2.360 112.228 114.554 0.057 0.000 3.467 5 T HA 0.154 4.504 4.350 0.000 0.000 0.258 5 T C 1.397 176.110 174.700 0.021 0.000 0.999 5 T CA 1.201 63.336 62.100 0.058 0.000 1.148 5 T CB -0.000 68.918 68.868 0.084 0.000 1.186 5 T HN 1.147 nan 8.240 nan 0.000 0.401 6 T N 0.713 115.280 114.554 0.020 0.000 3.439 6 T HA 0.361 4.711 4.350 0.000 0.000 0.251 6 T C 0.874 175.577 174.700 0.004 0.000 1.108 6 T CA 0.848 62.954 62.100 0.010 0.000 0.982 6 T CB -0.785 68.088 68.868 0.009 0.000 1.024 6 T HN 0.429 nan 8.240 nan 0.000 0.573 7 I N -1.229 119.342 120.570 0.002 0.000 5.183 7 I HA 0.397 4.567 4.170 0.000 0.000 0.343 7 I C 1.547 177.658 176.117 -0.010 0.000 1.230 7 I CA -0.128 61.171 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 -0.016 nan 8.210 nan 0.000 0.544 8 R N 1.550 122.041 120.500 -0.015 0.000 2.062 8 R HA 0.149 4.489 4.340 0.000 0.000 0.218 8 R C 0.844 177.091 176.300 -0.089 0.000 1.161 8 R CA 0.207 56.283 56.100 -0.040 0.000 0.994 8 R CB -0.364 29.924 30.300 -0.021 0.000 0.888 8 R HN 0.119 nan 8.270 nan 0.000 0.442 9 R N 2.131 122.570 120.500 -0.102 0.000 2.586 9 R HA -0.072 4.268 4.340 0.000 0.000 0.346 9 R C 0.386 176.640 176.300 -0.076 0.000 1.044 9 R CA 0.935 56.956 56.100 -0.131 0.000 1.004 9 R CB -0.315 29.935 30.300 -0.083 0.000 0.968 9 R HN 0.382 nan 8.270 nan 0.000 0.438 10 K N 3.189 123.540 120.400 -0.081 0.000 2.353 10 K HA -0.002 4.318 4.320 0.000 0.000 0.168 10 K C 0.828 177.401 176.600 -0.045 0.000 1.921 10 K CA -0.284 55.975 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 1.751 122.935 121.223 -0.066 0.000 1.955 11 L HA -0.008 4.332 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 56.848 54.840 -0.050 0.000 0.755 11 L CB -0.426 41.592 42.059 -0.069 0.000 0.888 11 L HN 0.106 nan 8.230 nan 0.000 0.432 12 R N -0.958 119.516 120.500 -0.044 0.000 2.215 12 R HA 0.332 4.672 4.340 0.000 0.000 0.336 12 R C 0.152 176.442 176.300 -0.016 0.000 0.996 12 R CA 0.215 56.305 56.100 -0.018 0.000 0.847 12 R CB 1.162 31.454 30.300 -0.014 0.000 1.127 12 R HN 0.227 nan 8.270 nan 0.000 0.465 13 T N 0.406 114.960 114.554 -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 -0.463 61.639 62.100 0.004 0.000 1.057 13 T CB 0.087 68.955 68.868 0.000 0.000 1.109 13 T HN 0.254 nan 8.240 nan 0.000 0.341 14 R N 1.417 121.926 120.500 0.015 0.000 2.240 14 R HA 0.291 4.631 4.340 0.000 0.000 0.203 14 R C 2.101 178.416 176.300 0.026 0.000 1.011 14 R CA 0.413 56.525 56.100 0.020 0.000 1.007 14 R CB -0.195 30.113 30.300 0.014 0.000 0.911 14 R HN 0.241 nan 8.270 nan 0.000 0.468 15 R N 0.804 121.320 120.500 0.026 0.000 2.240 15 R HA 0.015 4.355 4.340 0.000 0.000 0.203 15 R C 1.391 177.726 176.300 0.058 0.000 1.011 15 R CA 0.658 56.778 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 -0.027 nan 8.270 nan 0.000 0.468 16 K N 0.260 120.701 120.400 0.068 0.000 1.995 16 K HA -0.025 4.295 4.320 0.000 0.000 0.207 16 K C 0.878 177.552 176.600 0.125 0.000 1.041 16 K CA 0.685 57.042 56.287 0.117 0.000 0.942 16 K CB -0.761 31.788 32.500 0.081 0.000 0.731 16 K HN 0.035 nan 8.250 nan 0.000 0.439 17 V N 3.355 123.319 119.914 0.083 0.000 2.399 17 V HA -0.002 4.118 4.120 0.000 0.000 0.245 17 V C -0.113 176.013 176.094 0.053 0.000 1.089 17 V CA 0.611 62.954 62.300 0.071 0.000 1.196 17 V CB -0.563 31.289 31.823 0.049 0.000 1.221 17 V HN 0.350 nan 8.190 nan 0.000 0.482 18 R N 3.444 123.976 120.500 0.053 0.000 2.487 18 R HA 0.218 4.558 4.340 0.000 0.000 0.237 18 R C 0.381 176.682 176.300 0.001 0.000 0.629 18 R CA 0.746 56.861 56.100 0.024 0.000 0.861 18 R CB -0.262 30.051 30.300 0.021 0.000 1.381 18 R HN 0.683 nan 8.270 nan 0.000 0.558 19 T N -3.115 111.444 114.554 0.009 0.000 3.177 19 T HA 0.041 4.391 4.350 0.000 0.000 0.267 19 T C 0.749 175.448 174.700 -0.002 0.000 0.858 19 T CA 0.587 62.664 62.100 -0.039 0.000 0.846 19 T CB 0.876 69.662 68.868 -0.136 0.000 1.256 19 T HN 0.072 nan 8.240 nan 0.000 0.601 20 T N 0.422 115.003 114.554 0.045 0.000 3.044 20 T HA 0.190 4.540 4.350 0.000 0.000 0.260 20 T C 1.360 176.082 174.700 0.036 0.000 1.019 20 T CA 1.046 63.180 62.100 0.057 0.000 0.921 20 T CB 0.181 69.105 68.868 0.092 0.000 1.053 20 T HN 0.260 nan 8.240 nan 0.000 0.533 21 T N -0.571 113.999 114.554 0.027 0.000 3.087 21 T HA 0.595 4.945 4.350 0.000 0.000 0.283 21 T C 1.141 175.845 174.700 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 0.250 nan 8.240 nan 0.000 0.532 22 A N -0.384 122.436 122.820 0.001 0.000 2.469 22 A HA 0.879 5.199 4.320 0.000 0.000 0.245 22 A C 1.462 179.035 177.584 -0.017 0.000 1.221 22 A CA 0.692 52.723 52.037 -0.010 0.000 0.946 22 A CB 0.062 19.052 19.000 -0.016 0.000 1.049 22 A HN 0.568 nan 8.150 nan 0.000 0.529 23 A N -2.815 119.997 122.820 -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 53.198 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 0.884 nan 8.150 nan 0.000 0.340 24 S N -0.947 114.756 115.700 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 1.343 59.553 58.200 0.018 0.000 0.961 24 S CB -1.615 61.593 63.200 0.015 0.000 1.074 24 S HN 1.707 nan 8.310 nan 0.000 0.625 25 G N -0.245 108.561 108.800 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 -0.243 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 0.571 4.911 4.340 0.000 0.000 0.276 26 R C -0.528 175.851 176.300 0.132 0.000 0.979 26 R CA -0.798 55.370 56.100 0.112 0.000 0.928 26 R CB 1.887 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 1.652 122.963 121.223 0.145 0.000 2.479 27 L HA 0.459 4.799 4.340 0.000 0.000 0.249 27 L C 1.040 177.976 176.870 0.110 0.000 1.178 27 L CA -0.636 54.268 54.840 0.106 0.000 0.811 27 L CB 0.372 42.479 42.059 0.079 0.000 1.187 27 L HN 0.439 nan 8.230 nan 0.000 0.480 28 R N 0.235 120.770 120.500 0.059 0.000 2.523 28 R HA 0.779 5.119 4.340 0.000 0.000 0.216 28 R C -0.951 175.330 176.300 -0.031 0.000 1.279 28 R CA -0.815 55.300 56.100 0.025 0.000 1.015 28 R CB 0.451 30.764 30.300 0.022 0.000 1.756 28 R HN 0.381 nan 8.270 nan 0.000 0.528 29 L N -0.139 121.044 121.223 -0.066 0.000 3.481 29 L HA 0.043 4.383 4.340 0.000 0.000 0.267 29 L C 0.107 176.886 176.870 -0.152 0.000 0.972 29 L CA -0.183 54.591 54.840 -0.111 0.000 1.150 29 L CB 2.071 44.029 42.059 -0.169 0.000 1.902 29 L HN 0.606 nan 8.230 nan 0.000 0.561 30 S N 1.805 117.408 115.700 -0.161 0.000 2.380 30 S HA -0.002 4.468 4.470 0.000 0.000 0.217 30 S C 0.254 174.464 174.600 -0.651 0.000 1.036 30 S CA 1.089 59.095 58.200 -0.324 0.000 1.050 30 S CB -0.093 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 1.411 120.961 119.914 -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 -0.772 0.000 0.682 31 V CA 0.209 62.212 62.300 -0.494 0.000 2.029 31 V CB -1.650 29.995 31.823 -0.296 0.000 2.466 31 V HN 0.492 nan 8.190 nan 0.000 0.504 32 Y N 4.252 124.561 120.300 0.016 0.000 2.524 32 Y HA 0.687 5.237 4.550 0.000 0.000 0.347 32 Y C 0.846 176.758 175.900 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 -0.020 0.000 1.275 32 Y HN 0.541 nan 8.280 nan 0.000 0.460 33 R N 0.335 120.951 120.500 0.192 0.000 1.966 33 R HA 0.018 4.358 4.340 0.000 0.000 0.170 33 R C 1.359 177.710 176.300 0.084 0.000 1.036 33 R CA 1.044 57.202 56.100 0.096 0.000 1.316 33 R CB -0.729 29.609 30.300 0.063 0.000 0.696 33 R HN 0.785 nan 8.270 nan 0.000 0.572 34 S N -1.252 114.478 115.700 0.050 0.000 1.891 34 S HA -0.321 4.149 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 1.974 60.190 58.200 0.026 0.000 1.595 34 S CB -1.399 61.810 63.200 0.015 0.000 2.103 34 S HN 0.545 nan 8.310 nan 0.000 0.555 35 S N -0.408 115.319 115.700 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 2.019 60.243 58.200 0.040 0.000 1.038 35 S CB -0.802 62.407 63.200 0.015 0.000 1.218 35 S HN 0.872 nan 8.310 nan 0.000 0.659 36 K N 0.270 120.719 120.400 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 33.654 32.500 0.118 0.000 1.159 36 K HN 0.314 nan 8.250 nan 0.000 0.424 37 H N -0.195 118.916 119.070 0.067 0.000 1.452 37 H HA -0.278 4.278 4.556 0.000 0.000 0.090 37 H C 0.831 176.248 175.328 0.147 0.000 2.539 37 H CA 1.952 58.082 56.048 0.137 0.000 1.901 37 H CB -0.639 29.249 29.762 0.210 0.000 2.257 37 H HN 0.638 nan 8.280 nan 0.000 0.961 38 I N -7.078 113.740 120.570 0.413 0.000 3.910 38 I HA 0.193 4.362 4.170 0.000 0.000 0.272 38 I C 0.076 176.426 176.117 0.388 0.000 1.091 38 I CA -0.321 61.148 61.300 0.281 0.000 1.350 38 I CB 0.307 38.396 38.000 0.150 0.000 1.844 38 I HN 0.533 nan 8.210 nan 0.000 0.399 39 Y N 1.684 122.044 120.300 0.100 0.000 3.039 39 Y HA -0.158 4.392 4.550 0.000 0.000 0.427 39 Y C 1.084 177.015 175.900 0.052 0.000 1.167 39 Y CA 1.059 59.210 58.100 0.084 0.000 2.014 39 Y CB -1.663 36.861 38.460 0.107 0.000 1.140 39 Y HN 0.686 nan 8.280 nan 0.000 0.608 40 A N -1.717 121.254 122.820 0.252 0.000 1.717 40 A HA 0.498 4.818 4.320 0.000 0.000 0.130 40 A C 0.115 177.777 177.584 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 1.550 nan 8.150 nan 0.000 1.296 41 Q N 0.306 120.173 119.800 0.110 0.000 2.382 41 Q HA -0.100 4.240 4.340 0.000 0.000 0.345 41 Q C -1.068 174.972 176.000 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 26.846 28.738 0.179 0.000 1.058 41 Q HN 0.667 nan 8.270 nan 0.000 0.318 42 I N 2.950 123.544 120.570 0.039 0.000 2.982 42 I HA 0.724 4.894 4.170 0.000 0.000 0.312 42 I C 0.361 176.497 176.117 0.032 0.000 1.041 42 I CA -1.439 59.876 61.300 0.024 0.000 1.053 42 I CB 1.495 39.501 38.000 0.010 0.000 1.248 42 I HN 0.456 nan 8.210 nan 0.000 0.471 43 I N 1.137 121.725 120.570 0.030 0.000 2.722 43 I HA 0.218 4.388 4.170 0.000 0.000 0.295 43 I C -1.061 175.076 176.117 0.034 0.000 1.161 43 I CA -0.505 60.815 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 4.588 125.008 120.400 0.033 0.000 2.304 44 D HA 0.281 4.921 4.640 0.000 0.000 0.250 44 D C -0.476 175.845 176.300 0.035 0.000 1.107 44 D CA 0.936 54.958 54.000 0.036 0.000 0.885 44 D CB 0.727 41.546 40.800 0.033 0.000 1.192 44 D HN 0.534 nan 8.370 nan 0.000 0.436 45 D N 1.523 121.947 120.400 0.040 0.000 10.830 45 D HA -0.219 4.421 4.640 0.000 0.000 0.342 45 D C 0.430 176.752 176.300 0.035 0.000 3.116 45 D CA 0.848 54.870 54.000 0.037 0.000 2.688 45 D CB -0.338 40.479 40.800 0.028 0.000 1.183 45 D HN 0.205 nan 8.370 nan 0.000 0.934 46 S N 2.838 118.559 115.700 0.036 0.000 2.440 46 S HA -0.179 4.291 4.470 0.000 0.000 0.238 46 S C 1.278 175.894 174.600 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 0.688 121.202 120.500 0.023 0.000 3.570 47 R HA 0.467 4.807 4.340 0.000 0.000 0.233 47 R C -0.205 176.107 176.300 0.020 0.000 1.492 47 R CA 0.294 56.406 56.100 0.020 0.000 1.504 47 R CB -0.321 29.989 30.300 0.016 0.000 1.314 47 R HN 0.394 nan 8.270 nan 0.000 0.687 48 G N 1.058 109.871 108.800 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 -0.535 44.578 45.100 0.022 0.000 0.833 48 G HN 0.269 nan 8.290 nan 0.000 0.583 49 Q N -1.130 118.685 119.800 0.026 0.000 1.992 49 Q HA 0.153 4.493 4.340 0.000 0.000 0.207 49 Q C -0.478 175.540 176.000 0.030 0.000 0.786 49 Q CA 0.159 55.979 55.803 0.029 0.000 0.943 49 Q CB -0.457 28.298 28.738 0.028 0.000 1.306 49 Q HN 1.428 nan 8.270 nan 0.000 0.376 50 T N -0.829 113.741 114.554 0.027 0.000 2.949 50 T HA 0.758 5.108 4.350 0.000 0.000 0.300 50 T C -0.842 173.874 174.700 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 1.954 123.196 121.223 0.031 0.000 2.653 51 L HA 0.881 5.221 4.340 0.000 0.000 0.257 51 L C -0.697 176.195 176.870 0.036 0.000 0.969 51 L CA -0.458 54.400 54.840 0.030 0.000 0.869 51 L CB 1.404 43.482 42.059 0.031 0.000 1.439 51 L HN 1.035 nan 8.230 nan 0.000 0.414 52 A N 1.644 124.482 122.820 0.030 0.000 2.257 52 A HA 1.023 5.343 4.320 0.000 0.000 0.290 52 A C 0.090 177.695 177.584 0.035 0.000 1.201 52 A CA 0.509 52.565 52.037 0.032 0.000 0.863 52 A CB 0.645 19.658 19.000 0.021 0.000 1.256 52 A HN 1.861 nan 8.150 nan 0.000 0.506 53 A N -2.456 120.382 122.820 0.029 0.000 5.519 53 A HA 0.904 5.224 4.320 0.000 0.000 0.158 53 A C -0.039 177.524 177.584 -0.035 0.000 0.860 53 A CA 0.518 52.560 52.037 0.008 0.000 1.134 53 A CB -0.360 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 -2.238 120.513 122.820 -0.115 0.000 3.742 54 A HA 0.948 5.268 4.320 0.000 0.000 0.282 54 A C 0.014 177.409 177.584 -0.314 0.000 1.117 54 A CA 0.604 52.548 52.037 -0.155 0.000 0.624 54 A CB 0.332 19.244 19.000 -0.147 0.000 1.548 54 A HN 2.109 nan 8.150 nan 0.000 0.723 55 S N -2.626 112.903 115.700 -0.285 0.000 3.497 55 S HA 0.586 5.056 4.470 0.000 0.000 0.319 55 S C 0.988 175.522 174.600 -0.110 0.000 1.195 55 S CA 0.720 58.770 58.200 -0.250 0.000 1.118 55 S CB 0.153 63.387 63.200 0.057 0.000 1.495 55 S HN 1.857 nan 8.310 nan 0.000 0.655 56 S N 1.587 117.333 115.700 0.077 0.000 2.121 56 S HA 0.533 5.003 4.470 0.000 0.000 0.153 56 S C 1.268 175.859 174.600 -0.015 0.000 1.392 56 S CA 0.871 59.077 58.200 0.010 0.000 2.333 56 S CB -1.443 61.759 63.200 0.004 0.000 0.305 56 S HN 2.320 nan 8.310 nan 0.000 0.351 57 A N -0.078 122.738 122.820 -0.006 0.000 2.822 57 A HA 0.086 4.406 4.320 0.000 0.000 0.287 57 A C 0.753 178.324 177.584 -0.022 0.000 1.479 57 A CA 1.585 53.617 52.037 -0.009 0.000 0.779 57 A CB -2.187 16.812 19.000 -0.001 0.000 1.022 57 A HN 1.714 nan 8.150 nan 0.000 0.532 58 A N -1.372 121.428 122.820 -0.033 0.000 2.218 58 A HA 0.764 5.084 4.320 0.000 0.000 0.198 58 A C -0.182 177.382 177.584 -0.034 0.000 1.857 58 A CA 0.384 52.401 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 0.897 nan 8.150 nan 0.000 0.562 59 L N 1.346 122.545 121.223 -0.040 0.000 2.345 59 L HA 0.482 4.822 4.340 0.000 0.000 0.274 59 L C -0.525 176.314 176.870 -0.052 0.000 0.999 59 L CA 0.071 54.888 54.840 -0.037 0.000 0.849 59 L CB 0.822 42.863 42.059 -0.031 0.000 1.220 59 L HN 0.585 nan 8.230 nan 0.000 0.422 60 K N 2.427 122.796 120.400 -0.053 0.000 2.367 60 K HA 0.594 4.914 4.320 0.000 0.000 0.263 60 K C -0.889 175.680 176.600 -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 2.169 117.840 115.700 -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 -0.893 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 0.848 nan 8.310 nan 0.000 0.396 62 G N 2.316 111.101 108.800 -0.026 0.000 2.460 62 G HA2 0.287 4.247 3.960 0.000 0.000 0.230 62 G HA3 0.287 4.247 3.960 0.000 0.000 0.230 62 G C -0.055 174.844 174.900 -0.002 0.000 1.248 62 G CA 0.376 45.469 45.100 -0.012 0.000 0.863 62 G HN 0.706 nan 8.290 nan 0.000 0.549 63 N N 0.157 118.861 118.700 0.008 0.000 3.356 63 N HA 0.250 4.990 4.740 0.000 0.000 0.246 63 N C 0.205 175.728 175.510 0.023 0.000 1.480 63 N CA -0.838 52.219 53.050 0.012 0.000 0.877 63 N CB 0.834 39.325 38.487 0.007 0.000 1.431 63 N HN 0.281 nan 8.380 nan 0.000 0.500 64 K N -0.518 119.898 120.400 0.026 0.000 2.353 64 K HA 0.313 4.633 4.320 0.000 0.000 0.206 64 K C 1.306 177.937 176.600 0.052 0.000 1.191 64 K CA 0.821 57.135 56.287 0.044 0.000 0.897 64 K CB -0.567 31.957 32.500 0.041 0.000 1.283 64 K HN 0.390 nan 8.250 nan 0.000 0.477 65 T N 1.629 116.208 114.554 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 1.281 63.400 62.100 0.032 0.000 1.289 65 T CB -0.444 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 1.528 121.933 120.400 0.009 0.000 2.541 66 D HA 0.287 4.927 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 54.411 54.000 0.001 0.000 1.077 66 D CB 0.164 40.964 40.800 -0.000 0.000 1.110 66 D HN 0.430 nan 8.370 nan 0.000 0.499 67 T N -1.756 112.799 114.554 0.001 0.000 3.415 67 T HA 0.142 4.492 4.350 0.000 0.000 0.275 67 T C 1.333 176.037 174.700 0.006 0.000 0.864 67 T CA 0.535 62.638 62.100 0.004 0.000 0.796 67 T CB -0.268 68.609 68.868 0.014 0.000 1.240 67 T HN 0.190 nan 8.240 nan 0.000 0.789 68 A N 1.077 123.896 122.820 -0.002 0.000 1.887 68 A HA 0.716 5.036 4.320 0.000 0.000 0.212 68 A C 2.498 180.062 177.584 -0.033 0.000 1.198 68 A CA 1.407 53.435 52.037 -0.015 0.000 0.628 68 A CB -1.075 17.906 19.000 -0.032 0.000 0.847 68 A HN 0.741 nan 8.150 nan 0.000 0.449 69 A N 0.182 122.981 122.820 -0.036 0.000 2.076 69 A HA 0.165 4.485 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 1.955 53.968 52.037 -0.040 0.000 0.653 69 A CB -0.883 18.098 19.000 -0.032 0.000 0.801 69 A HN 0.942 nan 8.150 nan 0.000 0.455 70 A N 0.197 123.003 122.820 -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 -0.026 0.000 1.207 70 A CA 2.618 54.642 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 1.176 nan 8.150 nan 0.000 0.447 71 V N -1.438 118.462 119.914 -0.024 0.000 2.944 71 V HA -0.066 4.054 4.120 0.000 0.000 0.265 71 V C 2.136 178.209 176.094 -0.035 0.000 1.125 71 V CA 1.823 64.106 62.300 -0.028 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 -0.282 108.493 108.800 -0.041 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 1.480 176.354 174.900 -0.044 0.000 1.122 72 G CA 1.012 46.079 45.100 -0.054 0.000 0.769 72 G HN 0.562 nan 8.290 nan 0.000 0.549 73 K N -1.063 119.317 120.400 -0.034 0.000 2.705 73 K HA 0.266 4.586 4.320 0.000 0.000 0.197 73 K C 2.244 178.830 176.600 -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 31.933 32.500 -0.023 0.000 1.603 73 K HN 0.050 nan 8.250 nan 0.000 0.597 74 A N 1.626 124.430 122.820 -0.027 0.000 2.024 74 A HA 0.070 4.390 4.320 0.000 0.000 0.220 74 A C 1.062 178.626 177.584 -0.032 0.000 1.164 74 A CA 1.039 53.060 52.037 -0.028 0.000 0.643 74 A CB -0.146 18.837 19.000 -0.030 0.000 0.806 74 A HN 0.249 nan 8.150 nan 0.000 0.451 75 L N -2.003 119.200 121.223 -0.034 0.000 2.448 75 L HA 0.439 4.779 4.340 0.000 0.000 0.257 75 L C 0.239 177.091 176.870 -0.030 0.000 1.504 75 L CA 0.093 54.911 54.840 -0.037 0.000 0.852 75 L CB 1.282 43.309 42.059 -0.053 0.000 1.051 75 L HN 0.148 nan 8.230 nan 0.000 0.518 76 A N 0.189 122.995 122.820 -0.024 0.000 2.571 76 A HA 0.786 5.106 4.320 0.000 0.000 0.274 76 A C 1.122 178.699 177.584 -0.012 0.000 1.196 76 A CA 0.778 52.803 52.037 -0.020 0.000 0.957 76 A CB 0.573 19.560 19.000 -0.022 0.000 1.150 76 A HN 0.564 nan 8.150 nan 0.000 0.539 77 A N -1.976 120.837 122.820 -0.012 0.000 2.458 77 A HA 0.547 4.867 4.320 0.000 0.000 0.152 77 A C 1.788 179.367 177.584 -0.009 0.000 1.790 77 A CA 1.143 53.176 52.037 -0.007 0.000 1.327 77 A CB -0.942 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 0.304 123.115 122.820 -0.016 0.000 1.986 78 A HA 0.220 4.540 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 2.533 54.558 52.037 -0.019 0.000 0.640 78 A CB -0.437 18.545 19.000 -0.030 0.000 0.811 78 A HN 1.435 nan 8.150 nan 0.000 0.451 79 A N -1.608 121.203 122.820 -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 52.775 52.037 -0.007 0.000 0.900 79 A CB -0.262 18.733 19.000 -0.008 0.000 0.937 79 A HN 1.034 nan 8.150 nan 0.000 0.487 80 A N 0.835 123.656 122.820 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 0.445 52.486 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 1.565 121.769 120.200 0.007 0.000 2.011 81 E HA -0.075 4.275 4.350 0.000 0.000 0.191 81 E C 0.057 176.662 176.600 0.010 0.000 0.980 81 E CA 0.541 56.946 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 0.418 nan 8.360 nan 0.000 0.454 82 K N 0.338 120.744 120.400 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 -0.208 32.301 32.500 0.015 0.000 0.858 82 K HN 0.551 nan 8.250 nan 0.000 0.477 83 G N 3.137 111.945 108.800 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 1.043 175.953 174.900 0.015 0.000 0.992 83 G CA 0.481 45.590 45.100 0.015 0.000 0.624 83 G HN 0.690 nan 8.290 nan 0.000 0.543 84 I N -1.927 118.651 120.570 0.014 0.000 4.300 84 I HA -0.318 3.852 4.170 0.000 0.000 0.079 84 I C 0.691 176.819 176.117 0.018 0.000 0.562 84 I CA 2.639 63.947 61.300 0.013 0.000 1.126 84 I CB -1.111 36.896 38.000 0.011 0.000 1.002 84 I HN 0.902 nan 8.210 nan 0.000 0.174 85 K N 0.917 121.330 120.400 0.023 0.000 2.569 85 K HA 0.710 5.030 4.320 0.000 0.000 0.259 85 K C -0.728 175.893 176.600 0.034 0.000 0.932 85 K CA -0.805 55.501 56.287 0.031 0.000 0.833 85 K CB 2.199 34.718 32.500 0.031 0.000 1.340 85 K HN 0.026 nan 8.250 nan 0.000 0.429 86 Q N 2.168 121.994 119.800 0.044 0.000 3.796 86 Q HA 0.211 4.551 4.340 0.000 0.000 0.203 86 Q C -1.677 174.353 176.000 0.050 0.000 0.746 86 Q CA -0.137 55.691 55.803 0.041 0.000 0.887 86 Q CB 0.841 29.598 28.738 0.032 0.000 1.565 86 Q HN 0.640 nan 8.270 nan 0.000 0.394 87 V N 0.263 120.215 119.914 0.063 0.000 3.548 87 V HA -0.197 3.923 4.120 0.000 0.000 0.496 87 V C -0.237 175.923 176.094 0.111 0.000 0.682 87 V CA 1.095 63.439 62.300 0.073 0.000 2.033 87 V CB -1.222 30.623 31.823 0.037 0.000 2.463 87 V HN 0.325 nan 8.190 nan 0.000 0.506 88 V N 5.595 125.619 119.914 0.184 0.000 3.074 88 V HA 0.847 4.967 4.120 0.000 0.000 0.314 88 V C -0.441 175.938 176.094 0.475 0.000 1.117 88 V CA -0.781 61.670 62.300 0.251 0.000 1.014 88 V CB 2.469 34.409 31.823 0.194 0.000 1.057 88 V HN 0.805 nan 8.190 nan 0.000 0.438 89 F N 2.049 122.155 119.950 0.260 0.000 2.578 89 F HA 0.605 5.132 4.527 0.000 0.000 0.311 89 F C -0.697 175.259 175.800 0.259 0.000 1.094 89 F CA -0.778 57.438 58.000 0.359 0.000 0.923 89 F CB 1.914 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 4.018 124.111 120.400 -0.512 0.000 2.312 90 D HA 0.192 4.832 4.640 0.000 0.000 0.248 90 D C 0.602 176.363 176.300 -0.898 0.000 1.086 90 D CA -0.430 53.203 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 0.646 nan 8.370 nan 0.000 0.446 91 R N 1.168 121.380 120.500 -0.480 0.000 2.060 91 R HA 0.102 4.442 4.340 0.000 0.000 0.225 91 R C 1.315 177.456 176.300 -0.266 0.000 1.155 91 R CA 1.910 57.805 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 0.022 108.687 108.800 -0.224 0.000 2.326 92 G HA2 -0.239 3.721 3.960 0.000 0.000 0.286 92 G HA3 -0.239 3.721 3.960 0.000 0.000 0.286 92 G C 0.502 175.368 174.900 -0.055 0.000 1.096 92 G CA 0.512 45.526 45.100 -0.143 0.000 1.003 92 G HN 0.397 nan 8.290 nan 0.000 0.503 93 S N -1.040 114.626 115.700 -0.056 0.000 2.398 93 S HA -0.056 4.414 4.470 0.000 0.000 0.220 93 S C 1.612 176.218 174.600 0.010 0.000 1.038 93 S CA 1.549 59.732 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 0.604 nan 8.310 nan 0.000 0.419 94 Y N 2.108 122.409 120.300 0.002 0.000 2.883 94 Y HA 0.250 4.800 4.550 0.000 0.000 0.483 94 Y C 1.535 177.474 175.900 0.066 0.000 1.442 94 Y CA -0.094 58.028 58.100 0.036 0.000 2.027 94 Y CB -0.084 38.402 38.460 0.043 0.000 1.757 94 Y HN -0.033 nan 8.280 nan 0.000 0.680 95 K N -0.510 120.230 120.400 0.568 0.000 3.044 95 K HA -0.002 4.318 4.320 0.000 0.000 0.336 95 K C -0.990 175.786 176.600 0.294 0.000 1.014 95 K CA 0.316 56.822 56.287 0.365 0.000 1.380 95 K CB -0.587 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 1.536 121.931 120.300 0.159 0.000 2.529 96 Y HA 0.116 4.666 4.550 0.000 0.000 0.319 96 Y C 0.945 176.846 175.900 0.001 0.000 1.063 96 Y CA -0.446 57.662 58.100 0.014 0.000 1.178 96 Y CB -0.251 38.216 38.460 0.011 0.000 1.123 96 Y HN 0.517 nan 8.280 nan 0.000 0.625 97 H N -0.719 118.417 119.070 0.110 0.000 2.357 97 H HA 0.226 4.782 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 1.284 57.372 56.048 0.066 0.000 1.342 97 H CB -0.018 29.738 29.762 -0.009 0.000 1.389 97 H HN 0.592 nan 8.280 nan 0.000 0.511 98 G N -0.206 108.480 108.800 -0.191 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 1.442 176.227 174.900 -0.192 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 0.374 120.598 120.500 -0.458 0.000 2.235 99 R HA 0.171 4.511 4.340 0.000 0.000 0.213 99 R C 2.164 178.239 176.300 -0.375 0.000 1.059 99 R CA 1.249 57.157 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 0.500 120.066 119.914 -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 -0.434 0.000 1.075 100 V CA 1.212 63.088 62.300 -0.705 0.000 1.096 100 V CB -0.212 30.725 31.823 -1.476 0.000 0.724 100 V HN 0.227 nan 8.190 nan 0.000 0.467 101 K N 1.437 121.759 120.400 -0.129 0.000 2.025 101 K HA 0.145 4.465 4.320 0.000 0.000 0.211 101 K C 1.328 177.914 176.600 -0.023 0.000 1.029 101 K CA 0.993 57.349 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 0.351 nan 8.250 nan 0.000 0.446 102 A N 1.982 124.781 122.820 -0.034 0.000 2.898 102 A HA 0.218 4.538 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 0.367 52.378 52.037 -0.043 0.000 1.383 102 A CB -0.653 18.330 19.000 -0.028 0.000 1.028 102 A HN 0.568 nan 8.150 nan 0.000 0.595 103 L N 0.857 122.026 121.223 -0.091 0.000 1.231 103 L HA 0.137 4.477 4.340 0.000 0.000 0.068 103 L C 1.750 178.536 176.870 -0.140 0.000 1.471 103 L CA 1.373 56.147 54.840 -0.112 0.000 1.150 103 L CB -0.961 41.012 42.059 -0.143 0.000 2.354 103 L HN 0.399 nan 8.230 nan 0.000 0.450 104 A N -0.726 121.985 122.820 -0.182 0.000 1.970 104 A HA 0.007 4.327 4.320 0.000 0.000 0.216 104 A C 1.642 179.124 177.584 -0.170 0.000 1.170 104 A CA 1.542 53.425 52.037 -0.257 0.000 0.645 104 A CB -0.498 18.304 19.000 -0.330 0.000 0.816 104 A HN 0.574 nan 8.150 nan 0.000 0.447 105 D N -0.688 119.659 120.400 -0.089 0.000 2.319 105 D HA 0.338 4.978 4.640 0.000 0.000 0.230 105 D C 0.793 177.071 176.300 -0.037 0.000 1.094 105 D CA 0.816 54.792 54.000 -0.039 0.000 0.856 105 D CB 0.256 41.054 40.800 -0.003 0.000 0.915 105 D HN 0.338 nan 8.370 nan 0.000 0.517 106 A N -0.878 121.908 122.820 -0.057 0.000 2.704 106 A HA 0.521 4.841 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 0.444 52.455 52.037 -0.044 0.000 0.985 106 A CB 0.379 19.355 19.000 -0.040 0.000 1.256 106 A HN 0.114 nan 8.150 nan 0.000 0.598 107 A N 1.086 123.858 122.820 -0.081 0.000 1.835 107 A HA 0.023 4.343 4.320 0.000 0.000 0.213 107 A C 1.895 179.449 177.584 -0.050 0.000 1.210 107 A CA 1.129 53.112 52.037 -0.090 0.000 0.605 107 A CB -0.431 18.469 19.000 -0.167 0.000 0.860 107 A HN 0.404 nan 8.150 nan 0.000 0.447 108 R N 0.088 120.566 120.500 -0.037 0.000 2.328 108 R HA -0.075 4.265 4.340 0.000 0.000 0.207 108 R C 1.866 178.166 176.300 0.001 0.000 1.056 108 R CA 0.872 56.973 56.100 0.003 0.000 1.016 108 R CB -0.226 30.092 30.300 0.030 0.000 0.872 108 R HN 0.786 nan 8.270 nan 0.000 0.471 109 E N 0.402 120.595 120.200 -0.012 0.000 2.038 109 E HA -0.183 4.167 4.350 0.000 0.000 0.195 109 E C 1.805 178.401 176.600 -0.005 0.000 1.000 109 E CA 1.614 58.009 56.400 -0.008 0.000 0.803 109 E CB -0.024 29.666 29.700 -0.016 0.000 0.750 109 E HN 0.436 nan 8.360 nan 0.000 0.448 110 G N -0.723 108.072 108.800 -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 0.515 175.415 174.900 -0.000 0.000 1.145 110 G CA 0.431 45.527 45.100 -0.006 0.000 0.831 110 G HN 0.484 nan 8.290 nan 0.000 0.563 111 G N -1.398 107.402 108.800 -0.000 0.000 2.911 111 G HA2 0.558 4.518 3.960 0.000 0.000 0.299 111 G HA3 0.558 4.518 3.960 0.000 0.000 0.299 111 G C -1.395 173.515 174.900 0.017 0.000 1.283 111 G CA -0.709 44.396 45.100 0.009 0.000 0.805 111 G HN 0.722 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 -0.844 176.075 176.870 0.082 0.000 1.004 112 L CA 0.489 55.361 54.840 0.053 0.000 1.223 112 L CB -0.335 41.750 42.059 0.043 0.000 0.049 112 L HN 0.870 nan 8.230 nan 0.000 0.097 113 D N 1.935 122.400 120.400 0.108 0.000 2.462 113 D HA 0.527 5.167 4.640 0.000 0.000 0.249 113 D C -0.677 175.740 176.300 0.195 0.000 1.117 113 D CA -0.293 53.781 54.000 0.123 0.000 0.900 113 D CB 0.472 41.317 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