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 1vp0_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 68.921 68.868 0.084 0.000 1.186 5 T HN 1.145 nan 8.240 nan 0.000 0.401 6 T N 0.710 115.276 114.554 0.020 0.000 3.439 6 T HA 0.362 4.712 4.350 -0.000 0.000 0.251 6 T C 0.876 175.578 174.700 0.004 0.000 1.108 6 T CA 0.845 62.950 62.100 0.010 0.000 0.982 6 T CB -0.781 68.093 68.868 0.009 0.000 1.024 6 T HN 0.429 nan 8.240 nan 0.000 0.573 7 I N -1.223 119.348 120.570 0.002 0.000 5.139 7 I HA 0.398 4.568 4.170 -0.000 0.000 0.334 7 I C 1.550 177.661 176.117 -0.010 0.000 1.217 7 I CA -0.127 61.172 61.300 -0.002 0.000 1.448 7 I CB 0.066 38.069 38.000 0.005 0.000 1.538 7 I HN -0.017 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 0.147 4.487 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 56.286 56.100 -0.040 0.000 0.994 8 R CB -0.366 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 2.130 122.569 120.500 -0.102 0.000 2.586 9 R HA -0.072 4.268 4.340 -0.000 0.000 0.346 9 R C 0.386 176.640 176.300 -0.076 0.000 1.044 9 R CA 0.934 56.956 56.100 -0.131 0.000 1.004 9 R CB -0.317 29.934 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 0.827 177.400 176.600 -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 1.749 122.932 121.223 -0.066 0.000 1.955 11 L HA -0.008 4.332 4.340 -0.000 0.000 0.213 11 L C 0.078 176.928 176.870 -0.032 0.000 1.072 11 L CA 2.038 56.848 54.840 -0.050 0.000 0.755 11 L CB -0.425 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 -0.962 119.512 120.500 -0.044 0.000 2.215 12 R HA 0.332 4.672 4.340 -0.000 0.000 0.336 12 R C 0.151 176.442 176.300 -0.016 0.000 0.996 12 R CA 0.214 56.303 56.100 -0.018 0.000 0.847 12 R CB 1.164 31.456 30.300 -0.014 0.000 1.127 12 R HN 0.225 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 1.066 175.776 174.700 0.016 0.000 0.899 13 T CA -0.463 61.640 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 1.421 121.930 120.500 0.015 0.000 2.240 14 R HA 0.289 4.629 4.340 -0.000 0.000 0.203 14 R C 2.103 178.418 176.300 0.026 0.000 1.011 14 R CA 0.419 56.531 56.100 0.020 0.000 1.007 14 R CB -0.199 30.110 30.300 0.014 0.000 0.911 14 R HN 0.241 nan 8.270 nan 0.000 0.468 15 R N 0.807 121.323 120.500 0.026 0.000 2.240 15 R HA 0.014 4.354 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 0.660 56.780 56.100 0.034 0.000 1.007 15 R CB 0.316 30.632 30.300 0.027 0.000 0.911 15 R HN -0.027 nan 8.270 nan 0.000 0.468 16 K N 0.259 120.699 120.400 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 0.685 57.042 56.287 0.117 0.000 0.942 16 K CB -0.759 31.789 32.500 0.080 0.000 0.731 16 K HN 0.035 nan 8.250 nan 0.000 0.439 17 V N 3.348 123.312 119.914 0.083 0.000 2.399 17 V HA 0.000 4.120 4.120 -0.000 0.000 0.245 17 V C -0.113 176.013 176.094 0.053 0.000 1.089 17 V CA 0.607 62.950 62.300 0.071 0.000 1.196 17 V CB -0.557 31.295 31.823 0.049 0.000 1.221 17 V HN 0.350 nan 8.190 nan 0.000 0.482 18 R N 3.448 123.979 120.500 0.053 0.000 2.487 18 R HA 0.217 4.557 4.340 -0.000 0.000 0.237 18 R C 0.382 176.683 176.300 0.001 0.000 0.629 18 R CA 0.747 56.861 56.100 0.024 0.000 0.861 18 R CB -0.265 30.048 30.300 0.021 0.000 1.381 18 R HN 0.684 nan 8.270 nan 0.000 0.558 19 T N -3.109 111.451 114.554 0.009 0.000 3.177 19 T HA 0.042 4.392 4.350 -0.000 0.000 0.267 19 T C 0.749 175.447 174.700 -0.002 0.000 0.858 19 T CA 0.588 62.665 62.100 -0.039 0.000 0.846 19 T CB 0.878 69.665 68.868 -0.135 0.000 1.256 19 T HN 0.071 nan 8.240 nan 0.000 0.601 20 T N 0.422 115.003 114.554 0.045 0.000 3.044 20 T HA 0.191 4.541 4.350 -0.000 0.000 0.260 20 T C 1.361 176.083 174.700 0.036 0.000 1.019 20 T CA 1.047 63.181 62.100 0.057 0.000 0.921 20 T CB 0.180 69.104 68.868 0.092 0.000 1.053 20 T HN 0.261 nan 8.240 nan 0.000 0.533 21 T N -0.579 113.991 114.554 0.027 0.000 3.087 21 T HA 0.594 4.944 4.350 -0.000 0.000 0.283 21 T C 1.143 175.848 174.700 0.008 0.000 0.956 21 T CA 0.546 62.657 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 -0.382 122.439 122.820 0.001 0.000 2.469 22 A HA 0.880 5.200 4.320 -0.000 0.000 0.245 22 A C 1.461 179.035 177.584 -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 -2.820 119.992 122.820 -0.013 0.000 1.792 23 A HA 0.422 4.742 4.320 -0.000 0.000 0.189 23 A C 1.091 178.672 177.584 -0.005 0.000 1.926 23 A CA 1.174 53.200 52.037 -0.018 0.000 1.493 23 A CB -0.429 18.549 19.000 -0.037 0.000 1.554 23 A HN 0.885 nan 8.150 nan 0.000 0.340 24 S N -0.961 114.743 115.700 0.006 0.000 3.358 24 S HA -0.213 4.257 4.470 -0.000 0.000 0.309 24 S C 1.172 175.783 174.600 0.019 0.000 1.247 24 S CA 1.349 59.559 58.200 0.018 0.000 0.961 24 S CB -1.620 61.589 63.200 0.015 0.000 1.074 24 S HN 1.711 nan 8.310 nan 0.000 0.625 25 G N -0.238 108.568 108.800 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 -0.240 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 -0.538 119.994 120.500 0.054 0.000 2.807 26 R HA 0.570 4.910 4.340 -0.000 0.000 0.276 26 R C -0.527 175.852 176.300 0.132 0.000 0.979 26 R CA -0.798 55.370 56.100 0.112 0.000 0.928 26 R CB 1.889 32.280 30.300 0.151 0.000 1.191 26 R HN 0.012 nan 8.270 nan 0.000 0.471 27 L N 1.666 122.976 121.223 0.145 0.000 2.479 27 L HA 0.456 4.796 4.340 -0.000 0.000 0.249 27 L C 1.042 177.978 176.870 0.110 0.000 1.178 27 L CA -0.627 54.277 54.840 0.106 0.000 0.811 27 L CB 0.368 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 0.244 120.779 120.500 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 55.300 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 -0.139 121.044 121.223 -0.066 0.000 3.481 29 L HA 0.044 4.384 4.340 -0.000 0.000 0.267 29 L C 0.104 176.883 176.870 -0.152 0.000 0.972 29 L CA -0.182 54.592 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 0.605 nan 8.230 nan 0.000 0.561 30 S N 1.808 117.411 115.700 -0.161 0.000 2.380 30 S HA -0.000 4.470 4.470 -0.000 0.000 0.217 30 S C 0.253 174.462 174.600 -0.652 0.000 1.036 30 S CA 1.085 59.091 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 1.413 120.964 119.914 -0.606 0.000 3.478 31 V HA -0.201 3.919 4.120 -0.000 0.000 0.490 31 V C -1.521 174.110 176.094 -0.773 0.000 0.682 31 V CA 0.205 62.209 62.300 -0.495 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 4.251 124.560 120.300 0.016 0.000 2.492 32 Y HA 0.687 5.237 4.550 -0.000 0.000 0.346 32 Y C 0.846 176.757 175.900 0.019 0.000 0.997 32 Y CA -1.265 56.841 58.100 0.010 0.000 1.025 32 Y CB 1.822 40.271 38.460 -0.019 0.000 1.263 32 Y HN 0.541 nan 8.280 nan 0.000 0.454 33 R N 0.340 120.955 120.500 0.192 0.000 1.633 33 R HA 0.017 4.357 4.340 -0.000 0.000 0.129 33 R C 1.358 177.708 176.300 0.085 0.000 0.840 33 R CA 1.050 57.207 56.100 0.096 0.000 1.694 33 R CB -0.727 29.611 30.300 0.063 0.000 0.620 33 R HN 0.785 nan 8.270 nan 0.000 0.667 34 S N -1.265 114.465 115.700 0.050 0.000 1.891 34 S HA -0.321 4.149 4.470 -0.000 0.000 0.224 34 S C 0.608 175.227 174.600 0.030 0.000 0.993 34 S CA 1.972 60.187 58.200 0.026 0.000 1.595 34 S CB -1.400 61.809 63.200 0.015 0.000 2.103 34 S HN 0.545 nan 8.310 nan 0.000 0.555 35 S N -0.405 115.322 115.700 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 2.020 60.244 58.200 0.040 0.000 1.038 35 S CB -0.801 62.408 63.200 0.016 0.000 1.218 35 S HN 0.872 nan 8.310 nan 0.000 0.659 36 K N 0.272 120.722 120.400 0.082 0.000 2.397 36 K HA 0.742 5.062 4.320 -0.000 0.000 0.253 36 K C 0.066 176.809 176.600 0.238 0.000 0.932 36 K CA -0.605 55.764 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 -0.191 118.919 119.070 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 1.950 58.081 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 -7.077 113.741 120.570 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 -0.320 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 1.684 122.044 120.300 0.100 0.000 3.039 39 Y HA -0.157 4.393 4.550 -0.000 0.000 0.427 39 Y C 1.080 177.011 175.900 0.052 0.000 1.167 39 Y CA 1.049 59.199 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 0.685 nan 8.280 nan 0.000 0.608 40 A N -1.706 121.265 122.820 0.251 0.000 1.717 40 A HA 0.499 4.819 4.320 -0.000 0.000 0.130 40 A C 0.116 177.778 177.584 0.131 0.000 1.521 40 A CA 0.876 52.981 52.037 0.114 0.000 2.623 40 A CB -0.232 18.791 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 -0.100 4.240 4.340 -0.000 0.000 0.345 41 Q C -1.068 174.971 176.000 0.066 0.000 1.350 41 Q CA 0.920 56.788 55.803 0.109 0.000 0.892 41 Q CB -1.999 26.847 28.738 0.179 0.000 1.058 41 Q HN 0.666 nan 8.270 nan 0.000 0.318 42 I N 2.953 123.546 120.570 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 0.031 0.000 1.041 42 I CA -1.441 59.874 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 1.133 121.721 120.570 0.030 0.000 2.722 43 I HA 0.219 4.389 4.170 -0.000 0.000 0.295 43 I C -1.065 175.073 176.117 0.034 0.000 1.161 43 I CA -0.505 60.814 61.300 0.032 0.000 1.032 43 I CB 2.195 40.215 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 -0.480 175.841 176.300 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 1.526 121.950 120.400 0.040 0.000 10.830 45 D HA -0.219 4.421 4.640 -0.000 0.000 0.342 45 D C 0.433 176.754 176.300 0.035 0.000 3.116 45 D CA 0.846 54.868 54.000 0.037 0.000 2.688 45 D CB -0.336 40.480 40.800 0.028 0.000 1.183 45 D HN 0.205 nan 8.370 nan 0.000 0.934 46 S N 2.845 118.567 115.700 0.036 0.000 2.440 46 S HA -0.180 4.290 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 1.634 59.854 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 0.416 nan 8.310 nan 0.000 0.501 47 R N 0.685 121.199 120.500 0.023 0.000 3.570 47 R HA 0.468 4.808 4.340 -0.000 0.000 0.233 47 R C -0.206 176.106 176.300 0.020 0.000 1.492 47 R CA 0.295 56.407 56.100 0.020 0.000 1.504 47 R CB -0.318 29.992 30.300 0.016 0.000 1.314 47 R HN 0.394 nan 8.270 nan 0.000 0.687 48 G N 1.066 109.879 108.800 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 -1.132 118.684 119.800 0.026 0.000 1.992 49 Q HA 0.152 4.492 4.340 -0.000 0.000 0.207 49 Q C -0.476 175.542 176.000 0.030 0.000 0.786 49 Q CA 0.160 55.981 55.803 0.029 0.000 0.943 49 Q CB -0.459 28.296 28.738 0.028 0.000 1.306 49 Q HN 1.429 nan 8.270 nan 0.000 0.376 50 T N -0.828 113.742 114.554 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 -0.672 61.444 62.100 0.027 0.000 0.993 50 T CB 1.871 70.752 68.868 0.021 0.000 0.984 50 T HN 0.253 nan 8.240 nan 0.000 0.442 51 L N 1.958 123.200 121.223 0.031 0.000 2.710 51 L HA 0.881 5.221 4.340 -0.000 0.000 0.260 51 L C -0.696 176.195 176.870 0.036 0.000 0.993 51 L CA -0.461 54.397 54.840 0.030 0.000 0.877 51 L CB 1.408 43.486 42.059 0.031 0.000 1.461 51 L HN 1.034 nan 8.230 nan 0.000 0.413 52 A N 1.636 124.474 122.820 0.030 0.000 2.257 52 A HA 1.022 5.342 4.320 -0.000 0.000 0.290 52 A C 0.089 177.694 177.584 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 0.022 0.000 1.256 52 A HN 1.856 nan 8.150 nan 0.000 0.506 53 A N -2.437 120.401 122.820 0.030 0.000 5.519 53 A HA 0.905 5.225 4.320 -0.000 0.000 0.158 53 A C -0.037 177.526 177.584 -0.035 0.000 0.860 53 A CA 0.518 52.559 52.037 0.007 0.000 1.134 53 A CB -0.358 18.673 19.000 0.051 0.000 2.248 53 A HN 2.517 nan 8.150 nan 0.000 1.056 54 A N -2.242 120.509 122.820 -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 -0.315 0.000 1.117 54 A CA 0.606 52.550 52.037 -0.155 0.000 0.624 54 A CB 0.330 19.242 19.000 -0.147 0.000 1.548 54 A HN 2.108 nan 8.150 nan 0.000 0.723 55 S N -2.627 112.902 115.700 -0.285 0.000 3.497 55 S HA 0.587 5.057 4.470 -0.000 0.000 0.319 55 S C 0.989 175.523 174.600 -0.110 0.000 1.195 55 S CA 0.725 58.775 58.200 -0.250 0.000 1.118 55 S CB 0.150 63.384 63.200 0.058 0.000 1.495 55 S HN 1.857 nan 8.310 nan 0.000 0.655 56 S N 1.585 117.332 115.700 0.078 0.000 2.121 56 S HA 0.536 5.006 4.470 -0.000 0.000 0.153 56 S C 1.269 175.860 174.600 -0.015 0.000 1.392 56 S CA 0.869 59.075 58.200 0.011 0.000 2.333 56 S CB -1.443 61.760 63.200 0.004 0.000 0.305 56 S HN 2.319 nan 8.310 nan 0.000 0.351 57 A N -0.071 122.746 122.820 -0.006 0.000 2.822 57 A HA 0.085 4.405 4.320 -0.000 0.000 0.287 57 A C 0.755 178.326 177.584 -0.022 0.000 1.479 57 A CA 1.586 53.618 52.037 -0.009 0.000 0.779 57 A CB -2.187 16.813 19.000 -0.001 0.000 1.022 57 A HN 1.712 nan 8.150 nan 0.000 0.532 58 A N -1.378 121.423 122.820 -0.033 0.000 2.218 58 A HA 0.763 5.083 4.320 -0.000 0.000 0.198 58 A C -0.182 177.382 177.584 -0.034 0.000 1.857 58 A CA 0.385 52.401 52.037 -0.034 0.000 1.620 58 A CB 0.514 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 1.342 122.540 121.223 -0.040 0.000 2.342 59 L HA 0.482 4.822 4.340 -0.000 0.000 0.276 59 L C -0.526 176.313 176.870 -0.052 0.000 0.997 59 L CA 0.071 54.889 54.840 -0.038 0.000 0.838 59 L CB 0.825 42.866 42.059 -0.031 0.000 1.224 59 L HN 0.586 nan 8.230 nan 0.000 0.416 60 K N 2.429 122.798 120.400 -0.053 0.000 2.367 60 K HA 0.595 4.915 4.320 -0.000 0.000 0.263 60 K C -0.893 175.676 176.600 -0.051 0.000 1.000 60 K CA 0.007 56.251 56.287 -0.071 0.000 0.891 60 K CB 0.885 33.335 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 -0.296 174.287 174.600 -0.028 0.000 0.911 61 S CA -0.892 57.289 58.200 -0.031 0.000 1.075 61 S CB 1.296 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 2.323 111.107 108.800 -0.026 0.000 2.460 62 G HA2 0.283 4.243 3.960 -0.000 0.000 0.230 62 G HA3 0.283 4.243 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 0.380 45.472 45.100 -0.012 0.000 0.863 62 G HN 0.707 nan 8.290 nan 0.000 0.549 63 N N 0.167 118.872 118.700 0.008 0.000 3.356 63 N HA 0.251 4.991 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 -0.839 52.218 53.050 0.012 0.000 0.877 63 N CB 0.835 39.326 38.487 0.007 0.000 1.431 63 N HN 0.282 nan 8.380 nan 0.000 0.500 64 K N -0.518 119.897 120.400 0.026 0.000 2.353 64 K HA 0.312 4.632 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 0.819 57.133 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 0.391 nan 8.250 nan 0.000 0.477 65 T N 1.634 116.213 114.554 0.042 0.000 2.558 65 T HA -0.061 4.289 4.350 -0.000 0.000 0.247 65 T C -0.026 174.682 174.700 0.013 0.000 1.146 65 T CA 1.285 63.404 62.100 0.032 0.000 1.289 65 T CB -0.446 68.439 68.868 0.027 0.000 0.905 65 T HN 0.063 nan 8.240 nan 0.000 0.397 66 D N 1.528 121.934 120.400 0.009 0.000 2.541 66 D HA 0.287 4.927 4.640 -0.000 0.000 0.231 66 D C 0.629 176.930 176.300 0.001 0.000 1.163 66 D CA 0.411 54.411 54.000 0.001 0.000 1.077 66 D CB 0.165 40.965 40.800 -0.000 0.000 1.110 66 D HN 0.431 nan 8.370 nan 0.000 0.499 67 T N -1.748 112.807 114.554 0.001 0.000 3.415 67 T HA 0.142 4.492 4.350 -0.000 0.000 0.275 67 T C 1.333 176.036 174.700 0.006 0.000 0.864 67 T CA 0.535 62.637 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 1.079 123.898 122.820 -0.002 0.000 1.887 68 A HA 0.716 5.036 4.320 -0.000 0.000 0.212 68 A C 2.499 180.063 177.584 -0.034 0.000 1.198 68 A CA 1.409 53.437 52.037 -0.015 0.000 0.628 68 A CB -1.077 17.904 19.000 -0.032 0.000 0.847 68 A HN 0.742 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 0.163 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 -0.885 18.096 19.000 -0.032 0.000 0.801 69 A HN 0.943 nan 8.150 nan 0.000 0.455 70 A N 0.194 123.000 122.820 -0.024 0.000 1.829 70 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 70 A C 2.240 179.808 177.584 -0.027 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 1.177 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 -0.065 4.055 4.120 -0.000 0.000 0.265 71 V C 2.134 178.207 176.094 -0.035 0.000 1.125 71 V CA 1.822 64.105 62.300 -0.029 0.000 1.145 71 V CB -1.943 29.869 31.823 -0.018 0.000 0.725 71 V HN 0.548 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 1.011 46.078 45.100 -0.054 0.000 0.769 72 G HN 0.562 nan 8.290 nan 0.000 0.549 73 K N -1.062 119.318 120.400 -0.034 0.000 2.705 73 K HA 0.266 4.586 4.320 -0.000 0.000 0.197 73 K C 2.244 178.829 176.600 -0.024 0.000 1.624 73 K CA 0.650 56.921 56.287 -0.026 0.000 1.197 73 K CB -0.551 31.935 32.500 -0.023 0.000 1.603 73 K HN 0.050 nan 8.250 nan 0.000 0.597 74 A N 1.623 124.427 122.820 -0.027 0.000 2.024 74 A HA 0.073 4.393 4.320 -0.000 0.000 0.220 74 A C 1.058 178.623 177.584 -0.032 0.000 1.164 74 A CA 1.033 53.054 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 -1.999 119.203 121.223 -0.034 0.000 2.448 75 L HA 0.438 4.778 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 0.092 54.910 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 0.192 122.997 122.820 -0.024 0.000 2.571 76 A HA 0.785 5.105 4.320 -0.000 0.000 0.274 76 A C 1.124 178.701 177.584 -0.012 0.000 1.196 76 A CA 0.779 52.804 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 -1.975 120.838 122.820 -0.012 0.000 2.604 77 A HA 0.548 4.868 4.320 -0.000 0.000 0.157 77 A C 1.786 179.365 177.584 -0.009 0.000 1.680 77 A CA 1.142 53.175 52.037 -0.007 0.000 1.227 77 A CB -0.936 18.061 19.000 -0.004 0.000 1.493 77 A HN 1.100 nan 8.150 nan 0.000 0.453 78 A N 0.301 123.111 122.820 -0.016 0.000 1.986 78 A HA 0.223 4.543 4.320 -0.000 0.000 0.220 78 A C 2.059 179.633 177.584 -0.017 0.000 1.171 78 A CA 2.523 54.549 52.037 -0.019 0.000 0.640 78 A CB -0.434 18.548 19.000 -0.030 0.000 0.811 78 A HN 1.431 nan 8.150 nan 0.000 0.451 79 A N -1.605 121.206 122.820 -0.014 0.000 2.192 79 A HA 0.630 4.950 4.320 -0.000 0.000 0.208 79 A C 1.437 179.021 177.584 0.001 0.000 1.220 79 A CA 0.741 52.774 52.037 -0.007 0.000 0.900 79 A CB -0.260 18.735 19.000 -0.008 0.000 0.937 79 A HN 1.032 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 0.330 4.650 4.320 -0.000 0.000 0.272 80 A C 0.992 178.580 177.584 0.007 0.000 1.782 80 A CA 0.445 52.486 52.037 0.006 0.000 1.451 80 A CB -0.633 18.371 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 -0.073 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 0.536 56.941 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 0.347 120.754 120.400 0.012 0.000 2.405 82 K HA 0.002 4.322 4.320 -0.000 0.000 0.273 82 K C 0.536 177.145 176.600 0.015 0.000 1.116 82 K CA 1.062 57.357 56.287 0.013 0.000 1.155 82 K CB -0.214 32.296 32.500 0.015 0.000 0.858 82 K HN 0.552 nan 8.250 nan 0.000 0.477 83 G N 3.133 111.942 108.800 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 0.485 45.594 45.100 0.015 0.000 0.624 83 G HN 0.690 nan 8.290 nan 0.000 0.543 84 I N -1.935 118.643 120.570 0.014 0.000 4.300 84 I HA -0.319 3.851 4.170 -0.000 0.000 0.079 84 I C 0.691 176.819 176.117 0.018 0.000 0.562 84 I CA 2.639 63.947 61.300 0.013 0.000 1.126 84 I CB -1.112 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 0.914 121.328 120.400 0.023 0.000 2.569 85 K HA 0.710 5.030 4.320 -0.000 0.000 0.259 85 K C -0.729 175.892 176.600 0.034 0.000 0.932 85 K CA -0.806 55.500 56.287 0.031 0.000 0.833 85 K CB 2.198 34.716 32.500 0.031 0.000 1.340 85 K HN 0.026 nan 8.250 nan 0.000 0.429 86 Q N 2.170 121.996 119.800 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 0.843 29.601 28.738 0.032 0.000 1.565 86 Q HN 0.640 nan 8.270 nan 0.000 0.394 87 V N 0.274 120.225 119.914 0.063 0.000 3.548 87 V HA -0.197 3.923 4.120 -0.000 0.000 0.496 87 V C -0.232 175.928 176.094 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 30.625 31.823 0.037 0.000 2.463 87 V HN 0.326 nan 8.190 nan 0.000 0.506 88 V N 5.592 125.616 119.914 0.183 0.000 3.074 88 V HA 0.848 4.968 4.120 -0.000 0.000 0.314 88 V C -0.440 175.939 176.094 0.474 0.000 1.117 88 V CA -0.781 61.669 62.300 0.251 0.000 1.014 88 V CB 2.468 34.408 31.823 0.194 0.000 1.057 88 V HN 0.804 nan 8.190 nan 0.000 0.438 89 F N 2.038 122.144 119.950 0.260 0.000 2.578 89 F HA 0.605 5.132 4.527 -0.000 0.000 0.311 89 F C -0.702 175.254 175.800 0.259 0.000 1.094 89 F CA -0.777 57.438 58.000 0.359 0.000 0.923 89 F CB 1.914 41.002 39.000 0.147 0.000 1.230 89 F HN 0.758 nan 8.300 nan 0.000 0.450 90 D N 4.020 124.112 120.400 -0.514 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 -0.431 53.203 54.000 -0.611 0.000 0.948 90 D CB 1.703 42.235 40.800 -0.446 0.000 1.162 90 D HN 0.647 nan 8.370 nan 0.000 0.446 91 R N 1.162 121.374 120.500 -0.480 0.000 2.060 91 R HA 0.103 4.443 4.340 -0.000 0.000 0.225 91 R C 1.313 177.453 176.300 -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 29.085 30.300 -0.229 0.000 0.829 91 R HN 0.820 nan 8.270 nan 0.000 0.433 92 G N 0.026 108.691 108.800 -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 0.502 175.369 174.900 -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 -1.038 114.628 115.700 -0.056 0.000 2.398 93 S HA -0.059 4.411 4.470 -0.000 0.000 0.220 93 S C 1.612 176.219 174.600 0.010 0.000 1.038 93 S CA 1.555 59.738 58.200 -0.028 0.000 1.080 93 S CB -0.188 62.997 63.200 -0.025 0.000 1.039 93 S HN 0.605 nan 8.310 nan 0.000 0.419 94 Y N 2.111 122.412 120.300 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 -0.095 58.027 58.100 0.036 0.000 2.027 94 Y CB -0.086 38.400 38.460 0.043 0.000 1.757 94 Y HN -0.033 nan 8.280 nan 0.000 0.680 95 K N -0.509 120.232 120.400 0.569 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 0.319 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 1.530 121.926 120.300 0.160 0.000 2.529 96 Y HA 0.116 4.666 4.550 -0.000 0.000 0.319 96 Y C 0.946 176.847 175.900 0.003 0.000 1.063 96 Y CA -0.448 57.661 58.100 0.015 0.000 1.178 96 Y CB -0.253 38.214 38.460 0.012 0.000 1.123 96 Y HN 0.517 nan 8.280 nan 0.000 0.625 97 H N -0.730 118.406 119.070 0.110 0.000 2.357 97 H HA 0.226 4.782 4.556 -0.000 0.000 0.301 97 H C 1.633 177.020 175.328 0.098 0.000 1.082 97 H CA 1.285 57.373 56.048 0.066 0.000 1.342 97 H CB -0.016 29.740 29.762 -0.009 0.000 1.389 97 H HN 0.591 nan 8.280 nan 0.000 0.511 98 G N -0.202 108.484 108.800 -0.190 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 1.443 176.228 174.900 -0.192 0.000 0.933 98 G CA -0.016 45.051 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 0.170 4.510 4.340 -0.000 0.000 0.213 99 R C 2.166 178.240 176.300 -0.376 0.000 1.059 99 R CA 1.254 57.160 56.100 -0.323 0.000 0.997 99 R CB 0.074 30.249 30.300 -0.207 0.000 0.884 99 R HN 0.345 nan 8.270 nan 0.000 0.462 100 V N 0.507 120.073 119.914 -0.580 0.000 2.878 100 V HA -0.104 4.016 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 1.212 63.090 62.300 -0.704 0.000 1.096 100 V CB -0.212 30.726 31.823 -1.475 0.000 0.724 100 V HN 0.227 nan 8.190 nan 0.000 0.467 101 K N 1.435 121.758 120.400 -0.128 0.000 2.025 101 K HA 0.145 4.465 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 0.991 57.347 56.287 0.115 0.000 0.948 101 K CB -0.335 32.292 32.500 0.212 0.000 0.768 101 K HN 0.351 nan 8.250 nan 0.000 0.446 102 A N 1.981 124.781 122.820 -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 0.370 52.381 52.037 -0.043 0.000 1.383 102 A CB -0.655 18.328 19.000 -0.028 0.000 1.028 102 A HN 0.568 nan 8.150 nan 0.000 0.595 103 L N 0.865 122.034 121.223 -0.091 0.000 1.231 103 L HA 0.136 4.476 4.340 -0.000 0.000 0.068 103 L C 1.752 178.538 176.870 -0.140 0.000 1.471 103 L CA 1.373 56.146 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 -0.725 121.986 122.820 -0.182 0.000 1.970 104 A HA 0.006 4.326 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 1.546 53.429 52.037 -0.257 0.000 0.645 104 A CB -0.500 18.302 19.000 -0.330 0.000 0.816 104 A HN 0.575 nan 8.150 nan 0.000 0.447 105 D N -0.687 119.660 120.400 -0.089 0.000 2.319 105 D HA 0.338 4.978 4.640 -0.000 0.000 0.230 105 D C 0.792 177.069 176.300 -0.037 0.000 1.094 105 D CA 0.816 54.792 54.000 -0.039 0.000 0.856 105 D CB 0.254 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 -0.880 121.906 122.820 -0.057 0.000 2.704 106 A HA 0.520 4.840 4.320 -0.000 0.000 0.260 106 A C 1.441 178.992 177.584 -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 1.087 123.858 122.820 -0.081 0.000 1.835 107 A HA 0.021 4.340 4.320 -0.000 0.000 0.213 107 A C 1.898 179.452 177.584 -0.050 0.000 1.210 107 A CA 1.136 53.119 52.037 -0.090 0.000 0.605 107 A CB -0.430 18.471 19.000 -0.167 0.000 0.860 107 A HN 0.405 nan 8.150 nan 0.000 0.447 108 R N 0.079 120.557 120.500 -0.037 0.000 2.328 108 R HA -0.074 4.266 4.340 -0.000 0.000 0.207 108 R C 1.867 178.168 176.300 0.001 0.000 1.056 108 R CA 0.869 56.970 56.100 0.002 0.000 1.016 108 R CB -0.225 30.093 30.300 0.030 0.000 0.872 108 R HN 0.786 nan 8.270 nan 0.000 0.471 109 E N 0.405 120.598 120.200 -0.012 0.000 2.038 109 E HA -0.184 4.166 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 1.617 58.012 56.400 -0.009 0.000 0.803 109 E CB -0.025 29.666 29.700 -0.016 0.000 0.750 109 E HN 0.437 nan 8.360 nan 0.000 0.448 110 G N -0.727 108.067 108.800 -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 0.430 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 -1.396 107.404 108.800 -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 -0.908 120.333 121.223 0.029 0.000 0.595 112 L HA -0.127 4.213 4.340 -0.000 0.000 0.356 112 L C -0.845 176.074 176.870 0.082 0.000 1.004 112 L CA 0.488 55.360 54.840 0.053 0.000 1.223 112 L CB -0.339 41.746 42.059 0.043 0.000 0.049 112 L HN 0.870 nan 8.230 nan 0.000 0.097 113 D N 1.939 122.404 120.400 0.107 0.000 2.462 113 D HA 0.528 5.168 4.640 -0.000 0.000 0.249 113 D C -0.681 175.736 176.300 0.195 0.000 1.117 113 D CA -0.294 53.780 54.000 0.123 0.000 0.900 113 D CB 0.474 41.320 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