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 2uxc_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYQSLSKR DATA SEQUENCE GGKA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.297 177.300 -0.005 0.000 1.155 2 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 3 K N 1.075 121.469 120.400 -0.010 0.000 2.485 3 K HA 0.197 4.517 4.320 -0.000 0.000 0.277 3 K C 0.306 176.917 176.600 0.018 0.000 0.990 3 K CA -0.238 56.041 56.287 -0.015 0.000 0.994 3 K CB 0.602 33.087 32.500 -0.026 0.000 0.906 3 K HN 0.293 nan 8.250 nan 0.000 0.488 4 K N 1.724 122.153 120.400 0.048 0.000 2.382 4 K HA 0.096 4.416 4.320 -0.000 0.000 0.275 4 K C -1.037 175.638 176.600 0.124 0.000 1.009 4 K CA -0.098 56.247 56.287 0.097 0.000 0.970 4 K CB 0.760 33.363 32.500 0.172 0.000 0.934 4 K HN 0.277 nan 8.250 nan 0.000 0.479 5 V N 5.940 125.880 119.914 0.043 0.000 2.531 5 V HA 0.473 4.593 4.120 -0.000 0.000 0.301 5 V C -0.574 175.470 176.094 -0.083 0.000 1.034 5 V CA -0.840 61.459 62.300 -0.002 0.000 0.865 5 V CB 1.213 33.032 31.823 -0.006 0.000 0.995 5 V HN 0.644 nan 8.190 nan 0.000 0.424 6 L N 3.015 124.126 121.223 -0.187 0.000 2.333 6 L HA 0.783 5.123 4.340 -0.000 0.000 0.263 6 L C -0.238 176.499 176.870 -0.220 0.000 1.014 6 L CA -0.500 54.189 54.840 -0.252 0.000 0.820 6 L CB 2.838 44.604 42.059 -0.488 0.000 1.352 6 L HN 0.539 nan 8.230 nan 0.000 0.421 7 T N 0.359 114.814 114.554 -0.166 0.000 2.841 7 T HA 0.769 5.119 4.350 -0.000 0.000 0.283 7 T C -0.107 174.521 174.700 -0.119 0.000 1.000 7 T CA -0.570 61.453 62.100 -0.128 0.000 0.977 7 T CB 1.987 70.809 68.868 -0.077 0.000 0.979 7 T HN 0.864 nan 8.240 nan 0.000 0.446 8 G N 0.767 109.497 108.800 -0.117 0.000 2.663 8 G HA2 0.633 4.593 3.960 -0.000 0.000 0.299 8 G HA3 0.633 4.593 3.960 -0.000 0.000 0.299 8 G C -1.599 173.250 174.900 -0.085 0.000 1.372 8 G CA -0.617 44.427 45.100 -0.094 0.000 0.781 8 G HN 0.705 nan 8.290 nan 0.000 0.491 9 V N -0.105 119.760 119.914 -0.081 0.000 2.547 9 V HA 0.528 4.648 4.120 -0.000 0.000 0.299 9 V C 0.218 176.251 176.094 -0.101 0.000 1.040 9 V CA -0.858 61.397 62.300 -0.075 0.000 0.913 9 V CB 1.683 33.469 31.823 -0.062 0.000 0.992 9 V HN 0.541 nan 8.190 nan 0.000 0.449 10 V N 4.709 124.577 119.914 -0.076 0.000 2.427 10 V HA 0.096 4.216 4.120 -0.000 0.000 0.268 10 V C 0.961 176.997 176.094 -0.096 0.000 1.046 10 V CA 0.522 62.775 62.300 -0.078 0.000 0.970 10 V CB 1.226 33.033 31.823 -0.027 0.000 1.001 10 V HN 0.863 nan 8.190 nan 0.000 0.476 11 V N 1.874 121.687 119.914 -0.168 0.000 3.643 11 V HA 0.439 4.559 4.120 -0.000 0.000 0.280 11 V C 0.573 176.605 176.094 -0.104 0.000 1.351 11 V CA 0.469 62.638 62.300 -0.217 0.000 1.073 11 V CB 0.712 32.133 31.823 -0.669 0.000 0.863 11 V HN 0.658 nan 8.190 nan 0.000 0.436 12 S N -0.189 115.468 115.700 -0.073 0.000 2.546 12 S HA 0.598 5.068 4.470 -0.000 0.000 0.272 12 S C -0.545 174.054 174.600 -0.002 0.000 1.140 12 S CA 0.000 58.190 58.200 -0.016 0.000 0.920 12 S CB 2.131 65.325 63.200 -0.010 0.000 1.083 12 S HN 0.417 nan 8.310 nan 0.000 0.476 13 D N 2.076 122.485 120.400 0.014 0.000 2.525 13 D HA 0.223 4.863 4.640 -0.000 0.000 0.231 13 D C 0.578 176.892 176.300 0.022 0.000 1.216 13 D CA 0.129 54.142 54.000 0.021 0.000 0.813 13 D CB 0.388 41.202 40.800 0.024 0.000 1.108 13 D HN 0.588 nan 8.370 nan 0.000 0.524 14 K N 0.088 120.502 120.400 0.023 0.000 2.643 14 K HA 0.076 4.396 4.320 -0.000 0.000 0.193 14 K C 0.595 177.209 176.600 0.024 0.000 1.027 14 K CA 0.449 56.750 56.287 0.023 0.000 1.033 14 K CB 0.131 32.646 32.500 0.025 0.000 0.827 14 K HN 0.225 nan 8.250 nan 0.000 0.500 15 M N 0.518 120.134 119.600 0.026 0.000 2.598 15 M HA 0.164 4.644 4.480 -0.000 0.000 0.317 15 M C -0.444 175.874 176.300 0.029 0.000 1.179 15 M CA -0.626 54.692 55.300 0.030 0.000 0.936 15 M CB 2.222 34.844 32.600 0.036 0.000 1.713 15 M HN -0.087 nan 8.290 nan 0.000 0.460 16 Q N 2.136 121.955 119.800 0.031 0.000 2.286 16 Q HA 0.126 4.466 4.340 -0.000 0.000 0.265 16 Q C -0.435 175.585 176.000 0.035 0.000 1.080 16 Q CA 0.336 56.156 55.803 0.029 0.000 0.906 16 Q CB 0.291 29.047 28.738 0.031 0.000 1.227 16 Q HN 0.502 nan 8.270 nan 0.000 0.409 17 K N 0.275 120.683 120.400 0.014 0.000 3.281 17 K HA -0.162 4.158 4.320 -0.000 0.000 0.295 17 K C -0.894 175.701 176.600 -0.009 0.000 1.233 17 K CA 0.918 57.193 56.287 -0.021 0.000 0.866 17 K CB -1.649 30.851 32.500 0.000 0.000 1.265 17 K HN 0.622 nan 8.250 nan 0.000 0.482 18 T N -0.061 114.510 114.554 0.028 0.000 3.032 18 T HA 0.517 4.867 4.350 -0.000 0.000 0.312 18 T C -0.431 174.289 174.700 0.035 0.000 1.078 18 T CA -0.618 61.512 62.100 0.050 0.000 1.028 18 T CB 2.351 71.267 68.868 0.080 0.000 1.091 18 T HN 0.173 nan 8.240 nan 0.000 0.457 19 V N -0.133 119.796 119.914 0.025 0.000 2.769 19 V HA 0.836 4.956 4.120 -0.000 0.000 0.312 19 V C -0.211 175.878 176.094 -0.008 0.000 1.061 19 V CA -0.815 61.489 62.300 0.006 0.000 0.931 19 V CB 1.846 33.667 31.823 -0.004 0.000 1.010 19 V HN 0.833 nan 8.190 nan 0.000 0.433 20 T N 3.661 118.198 114.554 -0.028 0.000 2.728 20 T HA 0.530 4.880 4.350 -0.000 0.000 0.296 20 T C -0.133 174.513 174.700 -0.089 0.000 0.940 20 T CA -0.148 61.922 62.100 -0.049 0.000 1.013 20 T CB 0.954 69.778 68.868 -0.074 0.000 0.912 20 T HN 0.699 nan 8.240 nan 0.000 0.484 21 V N 5.357 125.234 119.914 -0.061 0.000 2.350 21 V HA 0.313 4.433 4.120 -0.000 0.000 0.276 21 V C -0.060 176.001 176.094 -0.055 0.000 1.028 21 V CA -0.945 61.306 62.300 -0.082 0.000 0.860 21 V CB 1.163 32.925 31.823 -0.103 0.000 0.990 21 V HN 0.638 nan 8.190 nan 0.000 0.453 22 L N 7.867 129.020 121.223 -0.117 0.000 2.283 22 L HA 0.476 4.816 4.340 -0.000 0.000 0.287 22 L C -0.171 176.681 176.870 -0.030 0.000 1.073 22 L CA 0.411 55.196 54.840 -0.093 0.000 0.822 22 L CB 1.046 42.988 42.059 -0.195 0.000 1.186 22 L HN 0.449 nan 8.230 nan 0.000 0.436 23 V N 5.097 125.037 119.914 0.042 0.000 2.427 23 V HA 0.449 4.569 4.120 -0.000 0.000 0.286 23 V C 0.194 176.318 176.094 0.050 0.000 1.034 23 V CA -0.749 61.564 62.300 0.021 0.000 0.893 23 V CB 1.422 33.243 31.823 -0.003 0.000 0.982 23 V HN 0.757 nan 8.190 nan 0.000 0.452 24 E N 3.441 123.658 120.200 0.029 0.000 2.227 24 E HA 0.700 5.050 4.350 -0.000 0.000 0.268 24 E C -0.464 176.174 176.600 0.064 0.000 0.990 24 E CA -0.875 55.556 56.400 0.052 0.000 0.856 24 E CB 1.661 31.384 29.700 0.038 0.000 1.159 24 E HN 0.657 nan 8.360 nan 0.000 0.401 25 R N 2.211 122.773 120.500 0.103 0.000 2.604 25 R HA 0.271 4.611 4.340 -0.000 0.000 0.281 25 R C -1.434 174.984 176.300 0.198 0.000 1.020 25 R CA -0.472 55.716 56.100 0.147 0.000 0.899 25 R CB 1.411 31.814 30.300 0.171 0.000 1.205 25 R HN 0.519 nan 8.270 nan 0.000 0.450 26 Q N 3.633 123.548 119.800 0.191 0.000 2.365 26 Q HA 0.559 4.899 4.340 -0.000 0.000 0.269 26 Q C -1.427 174.720 176.000 0.244 0.000 1.061 26 Q CA -0.840 55.036 55.803 0.121 0.000 0.816 26 Q CB 2.496 31.260 28.738 0.043 0.000 1.325 26 Q HN 0.576 nan 8.270 nan 0.000 0.446 27 F N -1.139 118.826 119.950 0.026 0.000 2.746 27 F HA 0.528 5.055 4.527 -0.000 0.000 0.311 27 F C -3.090 172.733 175.800 0.038 0.000 1.135 27 F CA -2.371 55.642 58.000 0.023 0.000 0.954 27 F CB 0.691 39.696 39.000 0.008 0.000 1.276 27 F HN 0.248 nan 8.300 nan 0.000 0.440 28 P HA 0.009 nan 4.420 nan 0.000 0.271 28 P C -0.700 176.724 177.300 0.207 0.000 1.216 28 P CA 0.285 63.451 63.100 0.109 0.000 0.776 28 P CB 0.660 32.436 31.700 0.126 0.000 0.881 29 H N 6.087 125.177 119.070 0.033 0.000 2.886 29 H HA 0.040 4.596 4.556 -0.000 0.000 0.329 29 H C -1.040 174.336 175.328 0.081 0.000 1.044 29 H CA -1.213 54.884 56.048 0.080 0.000 1.456 29 H CB 0.710 30.492 29.762 0.034 0.000 1.464 29 H HN 0.298 nan 8.280 nan 0.000 0.573 30 P HA -0.216 nan 4.420 nan 0.000 0.217 30 P C 1.219 178.550 177.300 0.052 0.000 1.148 30 P CA 1.087 64.172 63.100 -0.024 0.000 0.834 30 P CB 0.517 32.132 31.700 -0.142 0.000 0.783 31 L N -3.260 118.072 121.223 0.182 0.000 2.653 31 L HA 0.258 4.598 4.340 -0.000 0.000 0.230 31 L C 2.124 178.973 176.870 -0.036 0.000 1.055 31 L CA 0.662 55.475 54.840 -0.045 0.000 0.880 31 L CB -0.496 41.365 42.059 -0.331 0.000 1.195 31 L HN -0.219 nan 8.230 nan 0.000 0.492 32 Y N -0.803 119.580 120.300 0.139 0.000 2.457 32 Y HA 0.367 4.917 4.550 -0.000 0.000 0.263 32 Y C 1.938 177.828 175.900 -0.017 0.000 1.164 32 Y CA 0.048 58.090 58.100 -0.097 0.000 1.274 32 Y CB 0.472 38.687 38.460 -0.408 0.000 1.097 32 Y HN 0.307 nan 8.280 nan 0.000 0.523 33 G N 1.537 110.459 108.800 0.202 0.000 4.236 33 G HA2 -0.477 3.483 3.960 -0.000 0.000 0.222 33 G HA3 -0.477 3.483 3.960 -0.000 0.000 0.222 33 G C 0.497 175.460 174.900 0.105 0.000 1.354 33 G CA 0.497 45.680 45.100 0.139 0.000 0.966 33 G HN 0.441 nan 8.290 nan 0.000 0.624 34 K N 1.717 122.160 120.400 0.072 0.000 2.548 34 K HA 0.288 4.608 4.320 -0.000 0.000 0.277 34 K C 0.244 176.847 176.600 0.005 0.000 1.001 34 K CA 0.295 56.598 56.287 0.027 0.000 1.102 34 K CB 0.534 33.036 32.500 0.003 0.000 0.848 34 K HN 0.607 nan 8.250 nan 0.000 0.487 35 V N 5.918 125.817 119.914 -0.026 0.000 2.529 35 V HA 0.108 4.228 4.120 -0.000 0.000 0.292 35 V C 0.573 176.580 176.094 -0.145 0.000 1.028 35 V CA 0.023 62.272 62.300 -0.084 0.000 1.074 35 V CB -0.613 31.181 31.823 -0.048 0.000 0.958 35 V HN 0.785 nan 8.190 nan 0.000 0.481 36 I N 2.461 122.840 120.570 -0.318 0.000 2.569 36 I HA 0.652 4.822 4.170 -0.000 0.000 0.296 36 I C -0.451 175.439 176.117 -0.378 0.000 1.028 36 I CA -1.076 60.034 61.300 -0.316 0.000 1.082 36 I CB 2.019 39.827 38.000 -0.321 0.000 1.264 36 I HN 0.367 nan 8.210 nan 0.000 0.429 37 K N 4.742 125.042 120.400 -0.167 0.000 2.211 37 K HA 0.586 4.906 4.320 -0.000 0.000 0.275 37 K C -0.644 175.956 176.600 -0.001 0.000 1.024 37 K CA -0.675 55.570 56.287 -0.069 0.000 0.887 37 K CB 1.948 34.439 32.500 -0.015 0.000 1.084 37 K HN 0.527 nan 8.250 nan 0.000 0.463 38 R N 0.646 121.206 120.500 0.099 0.000 2.912 38 R HA 0.461 4.801 4.340 -0.000 0.000 0.262 38 R C -1.264 175.123 176.300 0.144 0.000 1.057 38 R CA -0.367 55.833 56.100 0.168 0.000 0.981 38 R CB 1.825 32.334 30.300 0.349 0.000 1.201 38 R HN 0.842 nan 8.270 nan 0.000 0.484 39 S N 0.335 116.107 115.700 0.121 0.000 2.587 39 S HA 0.541 5.011 4.470 -0.000 0.000 0.269 39 S C -1.697 172.947 174.600 0.073 0.000 1.154 39 S CA -1.031 57.228 58.200 0.099 0.000 0.824 39 S CB 1.733 64.984 63.200 0.085 0.000 1.118 39 S HN 0.544 nan 8.310 nan 0.000 0.462 40 K N 0.576 121.013 120.400 0.062 0.000 2.498 40 K HA 0.443 4.763 4.320 -0.000 0.000 0.254 40 K C -1.561 174.996 176.600 -0.072 0.000 0.933 40 K CA -0.662 55.602 56.287 -0.039 0.000 0.806 40 K CB 1.864 34.281 32.500 -0.138 0.000 1.301 40 K HN 0.721 nan 8.250 nan 0.000 0.432 41 K N 2.770 123.078 120.400 -0.154 0.000 2.201 41 K HA 0.248 4.568 4.320 -0.000 0.000 0.278 41 K C -1.197 175.239 176.600 -0.274 0.000 1.027 41 K CA -0.432 55.778 56.287 -0.129 0.000 0.909 41 K CB 0.745 33.190 32.500 -0.091 0.000 1.062 41 K HN 0.371 nan 8.250 nan 0.000 0.465 42 Y N 1.659 121.895 120.300 -0.107 0.000 2.468 42 Y HA 0.305 4.855 4.550 -0.000 0.000 0.342 42 Y C 0.048 175.916 175.900 -0.055 0.000 1.021 42 Y CA -0.911 57.130 58.100 -0.097 0.000 1.079 42 Y CB 1.399 39.712 38.460 -0.245 0.000 1.226 42 Y HN 0.255 nan 8.280 nan 0.000 0.460 43 L N 3.722 125.035 121.223 0.149 0.000 2.353 43 L HA 0.546 4.886 4.340 -0.000 0.000 0.269 43 L C 0.140 177.106 176.870 0.160 0.000 1.085 43 L CA -0.656 54.252 54.840 0.112 0.000 0.938 43 L CB 0.051 42.163 42.059 0.088 0.000 1.312 43 L HN 0.697 nan 8.230 nan 0.000 0.429 44 A N 1.338 124.230 122.820 0.120 0.000 2.351 44 A HA 0.265 4.585 4.320 -0.000 0.000 0.257 44 A C -0.437 177.231 177.584 0.140 0.000 1.087 44 A CA -0.253 51.864 52.037 0.133 0.000 0.798 44 A CB 0.227 19.238 19.000 0.018 0.000 1.033 44 A HN 0.687 nan 8.150 nan 0.000 0.488 45 H N 0.422 119.527 119.070 0.059 0.000 2.580 45 H HA 0.466 5.022 4.556 -0.000 0.000 0.322 45 H C -1.227 174.133 175.328 0.053 0.000 1.082 45 H CA 0.047 56.126 56.048 0.051 0.000 1.383 45 H CB 0.897 30.689 29.762 0.050 0.000 1.450 45 H HN 0.527 nan 8.280 nan 0.000 0.505 46 D N 5.963 126.140 120.400 -0.372 0.000 2.363 46 D HA 0.217 4.856 4.640 -0.000 0.000 0.258 46 D C -2.154 173.956 176.300 -0.318 0.000 1.259 46 D CA -2.199 51.673 54.000 -0.213 0.000 0.921 46 D CB 1.421 42.239 40.800 0.029 0.000 1.201 46 D HN 0.350 nan 8.370 nan 0.000 0.524 47 P HA -0.080 nan 4.420 nan 0.000 0.215 47 P C 0.205 177.457 177.300 -0.079 0.000 1.153 47 P CA 1.118 64.090 63.100 -0.214 0.000 0.853 47 P CB 0.354 31.998 31.700 -0.094 0.000 0.788 48 E N -0.488 119.680 120.200 -0.054 0.000 2.419 48 E HA 0.022 4.372 4.350 -0.000 0.000 0.190 48 E C 0.130 176.702 176.600 -0.047 0.000 1.040 48 E CA -0.089 56.284 56.400 -0.044 0.000 0.900 48 E CB -0.523 29.146 29.700 -0.052 0.000 1.054 48 E HN 0.098 nan 8.360 nan 0.000 0.462 49 E N -0.117 120.066 120.200 -0.029 0.000 2.805 49 E HA -0.341 4.009 4.350 -0.000 0.000 0.266 49 E C 0.987 177.565 176.600 -0.036 0.000 1.092 49 E CA 0.910 57.304 56.400 -0.010 0.000 0.781 49 E CB -1.242 28.448 29.700 -0.016 0.000 1.379 49 E HN 0.404 nan 8.360 nan 0.000 0.433 50 K N -0.324 120.019 120.400 -0.094 0.000 2.360 50 K HA -0.133 4.187 4.320 -0.000 0.000 0.201 50 K C 0.158 176.443 176.600 -0.524 0.000 1.046 50 K CA 1.177 57.262 56.287 -0.337 0.000 0.940 50 K CB 0.134 32.333 32.500 -0.503 0.000 0.748 50 K HN 0.115 nan 8.250 nan 0.000 0.465 51 Y N -0.422 119.860 120.300 -0.030 0.000 2.485 51 Y HA 0.419 4.969 4.550 -0.000 0.000 0.345 51 Y C -0.202 175.684 175.900 -0.023 0.000 0.998 51 Y CA -1.194 56.891 58.100 -0.025 0.000 1.059 51 Y CB 1.805 40.248 38.460 -0.027 0.000 1.234 51 Y HN -0.294 nan 8.280 nan 0.000 0.461 52 K N 0.764 121.237 120.400 0.122 0.000 2.349 52 K HA 0.613 4.933 4.320 -0.000 0.000 0.243 52 K C -1.363 175.270 176.600 0.055 0.000 1.058 52 K CA -0.941 55.385 56.287 0.064 0.000 0.871 52 K CB 0.989 33.507 32.500 0.029 0.000 1.337 52 K HN 0.372 nan 8.250 nan 0.000 0.469 53 L N 0.976 122.218 121.223 0.031 0.000 2.516 53 L HA 0.105 4.445 4.340 -0.000 0.000 0.288 53 L C 1.643 178.525 176.870 0.019 0.000 1.246 53 L CA 1.821 56.672 54.840 0.019 0.000 0.844 53 L CB -0.274 41.796 42.059 0.017 0.000 1.106 53 L HN 0.889 nan 8.230 nan 0.000 0.509 54 G N 0.133 108.938 108.800 0.010 0.000 2.245 54 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.264 54 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.264 54 G C 0.136 175.044 174.900 0.014 0.000 0.985 54 G CA 0.265 45.371 45.100 0.011 0.000 0.625 54 G HN 0.653 nan 8.290 nan 0.000 0.536 55 D N 0.496 120.912 120.400 0.026 0.000 2.383 55 D HA 0.456 5.096 4.640 -0.000 0.000 0.252 55 D C 0.370 176.679 176.300 0.015 0.000 1.166 55 D CA 0.056 54.084 54.000 0.046 0.000 0.879 55 D CB 1.602 42.469 40.800 0.112 0.000 1.164 55 D HN 0.156 nan 8.370 nan 0.000 0.462 56 V N 4.118 124.039 119.914 0.012 0.000 2.364 56 V HA 0.345 4.465 4.120 -0.000 0.000 0.272 56 V C 0.408 176.490 176.094 -0.021 0.000 1.036 56 V CA -0.494 61.797 62.300 -0.016 0.000 0.880 56 V CB 1.013 32.830 31.823 -0.011 0.000 0.991 56 V HN 0.387 nan 8.190 nan 0.000 0.460 57 V N 2.321 122.192 119.914 -0.073 0.000 3.158 57 V HA 0.704 4.824 4.120 -0.000 0.000 0.315 57 V C -0.471 175.551 176.094 -0.121 0.000 1.148 57 V CA -0.992 61.241 62.300 -0.113 0.000 1.042 57 V CB 2.289 33.956 31.823 -0.260 0.000 1.101 57 V HN 0.733 nan 8.190 nan 0.000 0.448 58 E N 1.480 121.608 120.200 -0.119 0.000 2.145 58 E HA 0.492 4.842 4.350 -0.000 0.000 0.270 58 E C -1.325 175.196 176.600 -0.131 0.000 0.906 58 E CA -0.718 55.617 56.400 -0.108 0.000 0.761 58 E CB 2.117 31.782 29.700 -0.058 0.000 1.116 58 E HN 0.461 nan 8.360 nan 0.000 0.408 59 I N 3.488 123.954 120.570 -0.174 0.000 2.396 59 I HA 0.297 4.467 4.170 -0.000 0.000 0.292 59 I C 0.199 176.311 176.117 -0.008 0.000 0.999 59 I CA -0.640 60.563 61.300 -0.163 0.000 1.310 59 I CB 0.925 38.667 38.000 -0.430 0.000 1.404 59 I HN 0.478 nan 8.210 nan 0.000 0.496 60 I N 5.269 125.946 120.570 0.178 0.000 2.509 60 I HA 0.228 4.398 4.170 -0.000 0.000 0.293 60 I C 0.261 176.563 176.117 0.307 0.000 1.020 60 I CA -0.682 60.744 61.300 0.210 0.000 1.088 60 I CB 1.743 39.791 38.000 0.080 0.000 1.267 60 I HN 0.676 nan 8.210 nan 0.000 0.430 61 E N 5.189 125.463 120.200 0.123 0.000 2.480 61 E HA 0.170 4.520 4.350 -0.000 0.000 0.258 61 E C -1.079 175.329 176.600 -0.320 0.000 0.984 61 E CA 0.301 56.416 56.400 -0.475 0.000 0.930 61 E CB 0.614 30.154 29.700 -0.267 0.000 0.936 61 E HN 0.585 nan 8.360 nan 0.000 0.466 62 S N 3.753 119.200 115.700 -0.421 0.000 2.661 62 S HA 0.361 4.831 4.470 -0.000 0.000 0.285 62 S C -0.745 173.739 174.600 -0.194 0.000 1.138 62 S CA -0.967 57.108 58.200 -0.209 0.000 0.855 62 S CB 1.451 64.586 63.200 -0.110 0.000 1.136 62 S HN 0.591 nan 8.310 nan 0.000 0.484 63 R N 1.658 122.083 120.500 -0.125 0.000 2.449 63 R HA 0.142 4.482 4.340 -0.000 0.000 0.296 63 R C -2.683 173.551 176.300 -0.110 0.000 1.047 63 R CA -1.102 54.935 56.100 -0.105 0.000 1.018 63 R CB -0.385 29.869 30.300 -0.077 0.000 0.962 63 R HN 0.257 nan 8.270 nan 0.000 0.428 64 P HA -0.118 nan 4.420 nan 0.000 0.257 64 P C -0.035 177.209 177.300 -0.094 0.000 1.153 64 P CA 0.439 63.488 63.100 -0.085 0.000 0.762 64 P CB 0.244 31.906 31.700 -0.062 0.000 0.743 65 I N 1.424 121.930 120.570 -0.106 0.000 3.462 65 I HA 0.037 4.207 4.170 -0.000 0.000 0.290 65 I C 1.057 177.122 176.117 -0.088 0.000 1.236 65 I CA 1.004 62.209 61.300 -0.158 0.000 1.418 65 I CB -0.174 37.651 38.000 -0.292 0.000 1.102 65 I HN 0.436 nan 8.210 nan 0.000 0.441 66 S N -1.383 114.291 115.700 -0.044 0.000 2.656 66 S HA 0.321 4.791 4.470 -0.000 0.000 0.265 66 S C -0.620 173.977 174.600 -0.005 0.000 1.132 66 S CA -1.151 57.039 58.200 -0.017 0.000 0.819 66 S CB 1.200 64.402 63.200 0.003 0.000 1.119 66 S HN 0.052 nan 8.310 nan 0.000 0.476 67 K N 0.128 120.530 120.400 0.002 0.000 2.230 67 K HA 0.301 4.621 4.320 -0.000 0.000 0.253 67 K C 0.302 176.912 176.600 0.017 0.000 1.008 67 K CA 0.056 56.347 56.287 0.006 0.000 0.910 67 K CB 0.123 32.627 32.500 0.007 0.000 0.994 67 K HN 0.841 nan 8.250 nan 0.000 0.495 68 R N 1.288 121.800 120.500 0.021 0.000 3.225 68 R HA -0.213 4.127 4.340 -0.000 0.000 0.245 68 R C -1.425 174.908 176.300 0.056 0.000 0.928 68 R CA 1.822 57.941 56.100 0.032 0.000 0.632 68 R CB -1.522 28.792 30.300 0.024 0.000 1.038 68 R HN 0.684 nan 8.270 nan 0.000 0.461 69 K N 0.749 121.190 120.400 0.068 0.000 2.323 69 K HA 0.166 4.486 4.320 -0.000 0.000 0.360 69 K C -1.056 175.584 176.600 0.066 0.000 1.549 69 K CA -0.617 55.728 56.287 0.097 0.000 1.091 69 K CB 0.354 32.899 32.500 0.074 0.000 1.414 69 K HN 0.172 nan 8.250 nan 0.000 0.485 70 R N 2.354 122.918 120.500 0.107 0.000 2.668 70 R HA 0.383 4.723 4.340 -0.000 0.000 0.435 70 R C -1.390 174.767 176.300 -0.238 0.000 1.059 70 R CA -0.081 55.979 56.100 -0.068 0.000 1.073 70 R CB 0.310 30.528 30.300 -0.137 0.000 1.401 70 R HN 0.247 nan 8.270 nan 0.000 0.590 71 F N -0.905 119.072 119.950 0.044 0.000 2.613 71 F HA 0.559 5.086 4.527 -0.000 0.000 0.310 71 F C 0.124 175.946 175.800 0.037 0.000 1.085 71 F CA -0.844 57.169 58.000 0.021 0.000 0.945 71 F CB 1.887 40.889 39.000 0.004 0.000 1.298 71 F HN -0.293 nan 8.300 nan 0.000 0.455 72 R N 0.744 121.380 120.500 0.227 0.000 2.740 72 R HA 0.677 5.017 4.340 -0.000 0.000 0.282 72 R C -1.512 174.830 176.300 0.070 0.000 0.969 72 R CA -1.185 55.011 56.100 0.160 0.000 0.918 72 R CB 2.300 32.685 30.300 0.142 0.000 1.175 72 R HN 0.352 nan 8.270 nan 0.000 0.464 73 V N 4.598 124.498 119.914 -0.023 0.000 2.364 73 V HA -0.047 4.073 4.120 -0.000 0.000 0.252 73 V C 1.674 177.713 176.094 -0.092 0.000 1.075 73 V CA 0.191 62.373 62.300 -0.197 0.000 1.033 73 V CB 0.467 31.940 31.823 -0.583 0.000 1.116 73 V HN 0.685 nan 8.190 nan 0.000 0.488 74 L N 5.938 127.130 121.223 -0.052 0.000 2.353 74 L HA 0.059 4.399 4.340 -0.000 0.000 0.220 74 L C 1.022 177.911 176.870 0.031 0.000 1.133 74 L CA 1.583 56.425 54.840 0.005 0.000 0.798 74 L CB -0.423 41.638 42.059 0.004 0.000 0.922 74 L HN 0.979 nan 8.230 nan 0.000 0.445 75 R N -2.019 118.489 120.500 0.013 0.000 3.726 75 R HA 0.089 4.429 4.340 -0.000 0.000 0.271 75 R C -1.927 174.440 176.300 0.112 0.000 0.953 75 R CA -0.838 55.333 56.100 0.118 0.000 0.869 75 R CB -0.148 30.199 30.300 0.078 0.000 1.348 75 R HN -0.059 nan 8.270 nan 0.000 0.546 76 L N 1.679 123.034 121.223 0.220 0.000 2.334 76 L HA 0.453 4.793 4.340 -0.000 0.000 0.277 76 L C 0.105 177.020 176.870 0.075 0.000 1.075 76 L CA -0.016 54.929 54.840 0.175 0.000 0.804 76 L CB 1.952 44.135 42.059 0.208 0.000 1.174 76 L HN 0.636 nan 8.230 nan 0.000 0.438 77 V N 2.713 122.652 119.914 0.042 0.000 2.788 77 V HA 0.220 4.340 4.120 -0.000 0.000 0.241 77 V C 0.005 176.112 176.094 0.021 0.000 1.083 77 V CA 0.929 63.241 62.300 0.021 0.000 1.103 77 V CB -0.271 31.553 31.823 0.002 0.000 0.800 77 V HN 0.936 nan 8.190 nan 0.000 0.476 78 E N -1.030 119.185 120.200 0.025 0.000 2.381 78 E HA 0.434 4.784 4.350 -0.000 0.000 0.286 78 E C -0.758 175.858 176.600 0.027 0.000 0.960 78 E CA -0.347 56.065 56.400 0.021 0.000 0.793 78 E CB 1.582 31.289 29.700 0.012 0.000 1.225 78 E HN -0.032 nan 8.360 nan 0.000 0.420 79 S N 1.864 117.578 115.700 0.023 0.000 2.641 79 S HA 0.578 5.048 4.470 -0.000 0.000 0.261 79 S C 0.735 175.346 174.600 0.018 0.000 1.257 79 S CA 0.319 58.533 58.200 0.024 0.000 0.983 79 S CB 0.237 63.446 63.200 0.015 0.000 0.990 79 S HN 1.186 nan 8.310 nan 0.000 0.572 80 G N 1.174 109.985 108.800 0.017 0.000 2.942 80 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.290 80 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.290 80 G C -0.198 174.709 174.900 0.012 0.000 0.295 80 G CA 0.910 46.019 45.100 0.014 0.000 1.201 80 G HN 1.177 nan 8.290 nan 0.000 0.204 81 R N 1.413 121.920 120.500 0.012 0.000 2.605 81 R HA 0.048 4.388 4.340 -0.000 0.000 0.255 81 R C 0.347 176.655 176.300 0.013 0.000 0.889 81 R CA -0.794 55.313 56.100 0.011 0.000 0.820 81 R CB -0.764 29.541 30.300 0.009 0.000 1.456 81 R HN 0.303 nan 8.270 nan 0.000 0.325 82 M N 1.475 121.084 119.600 0.016 0.000 2.659 82 M HA -0.026 4.454 4.480 -0.000 0.000 0.243 82 M C 1.028 177.343 176.300 0.024 0.000 1.111 82 M CA 0.741 56.053 55.300 0.021 0.000 1.070 82 M CB -0.760 31.853 32.600 0.021 0.000 1.525 82 M HN 0.639 nan 8.290 nan 0.000 0.517 83 D N 1.129 121.541 120.400 0.019 0.000 2.149 83 D HA -0.198 4.442 4.640 -0.000 0.000 0.198 83 D C 1.934 178.250 176.300 0.028 0.000 0.990 83 D CA 1.250 55.262 54.000 0.020 0.000 0.839 83 D CB -0.603 40.206 40.800 0.015 0.000 0.948 83 D HN 0.381 nan 8.370 nan 0.000 0.460 84 L N 0.460 121.699 121.223 0.027 0.000 2.068 84 L HA -0.093 4.247 4.340 -0.000 0.000 0.204 84 L C 2.921 179.828 176.870 0.061 0.000 1.076 84 L CA 0.486 55.347 54.840 0.035 0.000 0.753 84 L CB -0.356 41.713 42.059 0.016 0.000 0.910 84 L HN -0.076 nan 8.230 nan 0.000 0.439 85 V N -0.450 119.495 119.914 0.052 0.000 2.255 85 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 85 V C 2.580 178.748 176.094 0.124 0.000 1.051 85 V CA 1.665 64.016 62.300 0.086 0.000 1.018 85 V CB -0.545 31.312 31.823 0.056 0.000 0.641 85 V HN 0.399 nan 8.190 nan 0.000 0.445 86 E N 0.324 120.565 120.200 0.069 0.000 2.070 86 E HA -0.281 4.069 4.350 -0.000 0.000 0.197 86 E C 2.204 178.827 176.600 0.040 0.000 1.004 86 E CA 1.881 58.308 56.400 0.045 0.000 0.805 86 E CB -0.321 29.394 29.700 0.026 0.000 0.744 86 E HN 0.620 nan 8.360 nan 0.000 0.451 87 K N -0.199 120.232 120.400 0.051 0.000 2.000 87 K HA -0.260 4.060 4.320 -0.000 0.000 0.218 87 K C 2.354 178.980 176.600 0.044 0.000 1.053 87 K CA 1.928 58.240 56.287 0.042 0.000 0.946 87 K CB -0.578 31.954 32.500 0.053 0.000 0.723 87 K HN 0.084 nan 8.250 nan 0.000 0.446 88 Y N 1.536 121.817 120.300 -0.032 0.000 2.040 88 Y HA -0.311 4.239 4.550 -0.000 0.000 0.275 88 Y C 1.830 177.683 175.900 -0.078 0.000 1.171 88 Y CA 2.134 60.204 58.100 -0.051 0.000 1.123 88 Y CB -0.578 37.857 38.460 -0.041 0.000 0.963 88 Y HN 0.117 nan 8.280 nan 0.000 0.493 89 L N -0.198 120.936 121.223 -0.148 0.000 2.013 89 L HA -0.299 4.041 4.340 -0.000 0.000 0.212 89 L C 2.549 179.271 176.870 -0.247 0.000 1.073 89 L CA 1.957 56.652 54.840 -0.241 0.000 0.753 89 L CB -0.689 41.347 42.059 -0.038 0.000 0.890 89 L HN 0.348 nan 8.230 nan 0.000 0.432 90 I N -1.060 119.422 120.570 -0.148 0.000 2.179 90 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 90 I C 2.848 178.872 176.117 -0.155 0.000 1.088 90 I CA 1.084 62.316 61.300 -0.113 0.000 1.357 90 I CB -0.512 37.455 38.000 -0.055 0.000 1.051 90 I HN 0.267 nan 8.210 nan 0.000 0.409 91 R N 0.923 121.307 120.500 -0.193 0.000 2.105 91 R HA -0.174 4.166 4.340 -0.000 0.000 0.239 91 R C 2.465 178.482 176.300 -0.472 0.000 1.135 91 R CA 1.373 57.350 56.100 -0.206 0.000 0.967 91 R CB -0.212 29.983 30.300 -0.174 0.000 0.861 91 R HN 0.257 nan 8.270 nan 0.000 0.442 92 R N 0.563 120.684 120.500 -0.631 0.000 2.066 92 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 92 R C 2.136 178.184 176.300 -0.419 0.000 1.131 92 R CA 1.419 57.053 56.100 -0.777 0.000 0.955 92 R CB -0.471 29.407 30.300 -0.704 0.000 0.851 92 R HN 0.408 nan 8.270 nan 0.000 0.432 93 Q N 0.227 119.879 119.800 -0.247 0.000 2.226 93 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 93 Q C 1.579 177.562 176.000 -0.029 0.000 0.975 93 Q CA 1.482 57.221 55.803 -0.107 0.000 0.866 93 Q CB -0.031 28.658 28.738 -0.082 0.000 0.915 93 Q HN 0.179 nan 8.270 nan 0.000 0.440 94 N N -0.542 118.149 118.700 -0.016 0.000 2.069 94 N HA -0.196 4.544 4.740 -0.000 0.000 0.191 94 N C 1.216 176.854 175.510 0.213 0.000 1.031 94 N CA 1.501 54.608 53.050 0.094 0.000 0.852 94 N CB -0.279 38.285 38.487 0.128 0.000 1.018 94 N HN 0.306 nan 8.380 nan 0.000 0.423 95 Y N 0.796 121.068 120.300 -0.046 0.000 2.193 95 Y HA -0.129 4.421 4.550 -0.000 0.000 0.285 95 Y C 1.330 177.213 175.900 -0.029 0.000 1.166 95 Y CA 0.689 58.767 58.100 -0.036 0.000 1.181 95 Y CB -1.145 37.290 38.460 -0.043 0.000 0.976 95 Y HN 0.309 nan 8.280 nan 0.000 0.520 96 Q N 0.679 120.565 119.800 0.143 0.000 2.912 96 Q HA 0.115 4.455 4.340 -0.000 0.000 0.231 96 Q C 0.468 176.497 176.000 0.048 0.000 1.304 96 Q CA 0.586 56.429 55.803 0.066 0.000 0.894 96 Q CB -0.067 28.689 28.738 0.030 0.000 1.757 96 Q HN 0.410 nan 8.270 nan 0.000 0.521 97 S N 1.587 117.313 115.700 0.044 0.000 6.884 97 S HA 0.013 4.483 4.470 -0.000 0.000 0.076 97 S C -0.721 173.883 174.600 0.007 0.000 1.403 97 S CA -0.258 57.956 58.200 0.023 0.000 1.134 97 S CB -0.689 62.527 63.200 0.028 0.000 1.550 97 S HN 0.538 nan 8.310 nan 0.000 0.558 98 L N 3.600 124.819 121.223 -0.006 0.000 3.544 98 L HA 0.170 4.510 4.340 -0.000 0.000 0.318 98 L C 0.659 177.509 176.870 -0.033 0.000 1.166 98 L CA 0.599 55.420 54.840 -0.031 0.000 1.181 98 L CB -1.539 40.479 42.059 -0.067 0.000 1.594 98 L HN 0.607 nan 8.230 nan 0.000 0.395 99 S N 0.676 116.364 115.700 -0.020 0.000 6.388 99 S HA 0.184 4.654 4.470 -0.000 0.000 0.104 99 S C 0.869 175.462 174.600 -0.011 0.000 1.345 99 S CA -0.550 57.639 58.200 -0.017 0.000 1.150 99 S CB 0.859 64.053 63.200 -0.010 0.000 1.828 99 S HN 0.404 nan 8.310 nan 0.000 0.600 100 K N -0.498 119.898 120.400 -0.006 0.000 2.550 100 K HA 0.412 4.732 4.320 -0.000 0.000 0.205 100 K C 1.568 178.166 176.600 -0.002 0.000 1.429 100 K CA -0.356 55.929 56.287 -0.004 0.000 0.997 100 K CB 0.636 33.134 32.500 -0.003 0.000 1.328 100 K HN 0.107 nan 8.250 nan 0.000 0.546 101 R N 0.561 121.060 120.500 -0.000 0.000 2.051 101 R HA 0.358 4.698 4.340 -0.000 0.000 0.121 101 R C -0.417 175.885 176.300 0.002 0.000 1.832 101 R CA 0.968 57.069 56.100 0.001 0.000 1.595 101 R CB 0.223 30.525 30.300 0.003 0.000 1.315 101 R HN 0.228 nan 8.270 nan 0.000 0.472 102 G N -0.822 107.981 108.800 0.005 0.000 2.697 102 G HA2 0.097 4.057 3.960 -0.000 0.000 0.684 102 G HA3 0.097 4.057 3.960 -0.000 0.000 0.684 102 G C 0.091 174.995 174.900 0.007 0.000 1.274 102 G CA -0.209 44.895 45.100 0.007 0.000 0.806 102 G HN 0.633 nan 8.290 nan 0.000 0.644 103 G N 0.123 108.929 108.800 0.009 0.000 2.913 103 G HA2 0.481 4.441 3.960 -0.000 0.000 0.145 103 G HA3 0.481 4.441 3.960 -0.000 0.000 0.145 103 G C 1.007 175.910 174.900 0.005 0.000 1.801 103 G CA 1.472 46.576 45.100 0.007 0.000 1.033 103 G HN 1.152 nan 8.290 nan 0.000 0.495 104 K N -1.166 119.236 120.400 0.004 0.000 2.601 104 K HA 0.323 4.643 4.320 -0.000 0.000 0.214 104 K C 1.163 177.765 176.600 0.003 0.000 1.628 104 K CA 0.581 56.870 56.287 0.003 0.000 1.036 104 K CB 0.145 32.646 32.500 0.002 0.000 1.352 104 K HN 0.535 nan 8.250 nan 0.000 0.607 105 A N 0.000 122.822 122.820 0.004 0.000 2.254 105 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 105 A CA 0.000 52.039 52.037 0.004 0.000 0.836 105 A CB 0.000 19.002 19.000 0.004 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486