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 2uu9_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYESLSKR 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 0.000 177.308 177.300 0.013 0.000 1.155 2 P CA 0.000 63.103 63.100 0.006 0.000 0.800 2 P CB 0.000 31.704 31.700 0.007 0.000 0.726 3 K N 1.558 121.965 120.400 0.012 0.000 2.491 3 K HA 0.061 4.381 4.320 -0.000 0.000 0.279 3 K C 0.471 177.106 176.600 0.058 0.000 1.026 3 K CA 0.003 56.304 56.287 0.022 0.000 1.070 3 K CB 0.661 33.169 32.500 0.013 0.000 0.887 3 K HN 0.294 nan 8.250 nan 0.000 0.481 4 K N 1.992 122.453 120.400 0.103 0.000 2.485 4 K HA 0.010 4.330 4.320 -0.000 0.000 0.277 4 K C -0.899 175.778 176.600 0.128 0.000 0.990 4 K CA 0.052 56.413 56.287 0.124 0.000 0.994 4 K CB 0.615 33.231 32.500 0.193 0.000 0.906 4 K HN 0.289 nan 8.250 nan 0.000 0.488 5 V N 6.696 126.624 119.914 0.024 0.000 2.357 5 V HA 0.309 4.429 4.120 -0.000 0.000 0.281 5 V C -0.469 175.553 176.094 -0.120 0.000 1.015 5 V CA -0.790 61.492 62.300 -0.030 0.000 0.827 5 V CB 0.557 32.370 31.823 -0.018 0.000 1.018 5 V HN 0.606 nan 8.190 nan 0.000 0.432 6 L N 3.202 124.273 121.223 -0.254 0.000 2.334 6 L HA 0.689 5.028 4.340 -0.000 0.000 0.275 6 L C 0.302 177.008 176.870 -0.273 0.000 1.036 6 L CA -0.300 54.350 54.840 -0.317 0.000 0.807 6 L CB 1.966 43.675 42.059 -0.583 0.000 1.231 6 L HN 0.460 nan 8.230 nan 0.000 0.438 7 T N 1.150 115.582 114.554 -0.202 0.000 2.779 7 T HA 0.695 5.045 4.350 -0.000 0.000 0.280 7 T C 0.115 174.722 174.700 -0.156 0.000 0.987 7 T CA -0.503 61.503 62.100 -0.157 0.000 0.966 7 T CB 1.756 70.566 68.868 -0.097 0.000 0.933 7 T HN 0.866 nan 8.240 nan 0.000 0.442 8 G N 0.851 109.557 108.800 -0.157 0.000 2.721 8 G HA2 0.650 4.610 3.960 -0.000 0.000 0.296 8 G HA3 0.650 4.610 3.960 -0.000 0.000 0.296 8 G C -1.678 173.156 174.900 -0.110 0.000 1.383 8 G CA -0.486 44.535 45.100 -0.131 0.000 0.788 8 G HN 0.681 nan 8.290 nan 0.000 0.500 9 V N -0.366 119.490 119.914 -0.097 0.000 2.630 9 V HA 0.641 4.761 4.120 -0.000 0.000 0.305 9 V C -0.162 175.869 176.094 -0.106 0.000 1.046 9 V CA -0.661 61.589 62.300 -0.084 0.000 0.934 9 V CB 1.850 33.636 31.823 -0.061 0.000 1.003 9 V HN 0.593 nan 8.190 nan 0.000 0.451 10 V N 6.808 126.675 119.914 -0.079 0.000 2.455 10 V HA 0.159 4.278 4.120 -0.000 0.000 0.273 10 V C 0.903 176.944 176.094 -0.088 0.000 1.045 10 V CA 0.635 62.889 62.300 -0.077 0.000 0.976 10 V CB 1.166 32.973 31.823 -0.027 0.000 0.993 10 V HN 0.885 nan 8.190 nan 0.000 0.475 11 V N 1.604 121.431 119.914 -0.144 0.000 3.528 11 V HA 0.487 4.607 4.120 -0.000 0.000 0.294 11 V C 0.471 176.529 176.094 -0.060 0.000 1.404 11 V CA 0.542 62.740 62.300 -0.170 0.000 1.065 11 V CB 0.577 32.065 31.823 -0.558 0.000 0.904 11 V HN 0.740 nan 8.190 nan 0.000 0.435 12 S N 1.446 117.121 115.700 -0.040 0.000 2.548 12 S HA 0.528 4.998 4.470 -0.000 0.000 0.278 12 S C -1.469 173.137 174.600 0.010 0.000 1.150 12 S CA 0.206 58.408 58.200 0.003 0.000 0.907 12 S CB 1.826 65.035 63.200 0.015 0.000 1.108 12 S HN 0.646 nan 8.310 nan 0.000 0.459 13 D N 2.462 122.875 120.400 0.021 0.000 2.740 13 D HA 0.283 4.922 4.640 -0.000 0.000 0.301 13 D C 0.409 176.723 176.300 0.023 0.000 1.408 13 D CA -0.456 53.559 54.000 0.024 0.000 0.808 13 D CB 0.398 41.214 40.800 0.027 0.000 1.128 13 D HN 0.253 nan 8.370 nan 0.000 0.465 14 K N 0.158 120.573 120.400 0.025 0.000 2.458 14 K HA 0.257 4.577 4.320 -0.000 0.000 0.194 14 K C 0.145 176.760 176.600 0.025 0.000 1.024 14 K CA 0.127 56.429 56.287 0.025 0.000 1.108 14 K CB 0.242 32.758 32.500 0.027 0.000 0.846 14 K HN 0.369 nan 8.250 nan 0.000 0.518 15 M N 1.066 120.682 119.600 0.027 0.000 2.383 15 M HA 0.201 4.681 4.480 -0.000 0.000 0.325 15 M C -0.406 175.912 176.300 0.030 0.000 1.092 15 M CA -0.472 54.847 55.300 0.031 0.000 0.961 15 M CB 2.239 34.861 32.600 0.038 0.000 1.672 15 M HN -0.114 nan 8.290 nan 0.000 0.438 16 Q N 3.072 122.891 119.800 0.032 0.000 2.262 16 Q HA 0.089 4.429 4.340 -0.000 0.000 0.272 16 Q C -0.321 175.699 176.000 0.035 0.000 1.076 16 Q CA 0.308 56.128 55.803 0.029 0.000 0.905 16 Q CB 0.061 28.818 28.738 0.031 0.000 1.182 16 Q HN 0.546 nan 8.270 nan 0.000 0.390 17 K N -0.046 120.360 120.400 0.009 0.000 3.209 17 K HA -0.163 4.157 4.320 -0.000 0.000 0.289 17 K C -0.834 175.750 176.600 -0.028 0.000 1.191 17 K CA 0.944 57.208 56.287 -0.039 0.000 0.851 17 K CB -1.703 30.789 32.500 -0.013 0.000 1.242 17 K HN 0.650 nan 8.250 nan 0.000 0.480 18 T N 0.057 114.624 114.554 0.023 0.000 2.952 18 T HA 0.551 4.901 4.350 -0.000 0.000 0.305 18 T C -0.601 174.120 174.700 0.035 0.000 1.064 18 T CA -0.611 61.519 62.100 0.050 0.000 1.008 18 T CB 2.414 71.329 68.868 0.079 0.000 1.078 18 T HN 0.201 nan 8.240 nan 0.000 0.459 19 V N -0.150 119.781 119.914 0.028 0.000 2.577 19 V HA 0.717 4.837 4.120 -0.000 0.000 0.303 19 V C -0.113 175.978 176.094 -0.004 0.000 1.042 19 V CA -0.803 61.503 62.300 0.010 0.000 0.872 19 V CB 1.460 33.285 31.823 0.004 0.000 0.998 19 V HN 0.844 nan 8.190 nan 0.000 0.423 20 T N 4.467 119.010 114.554 -0.018 0.000 2.814 20 T HA 0.496 4.846 4.350 -0.000 0.000 0.297 20 T C -0.018 174.634 174.700 -0.080 0.000 0.956 20 T CA -0.001 62.076 62.100 -0.037 0.000 1.123 20 T CB 1.064 69.895 68.868 -0.063 0.000 0.902 20 T HN 0.740 nan 8.240 nan 0.000 0.528 21 V N 5.246 125.123 119.914 -0.061 0.000 2.378 21 V HA 0.318 4.438 4.120 -0.000 0.000 0.288 21 V C -0.200 175.846 176.094 -0.081 0.000 1.016 21 V CA -0.978 61.263 62.300 -0.098 0.000 0.840 21 V CB 1.417 33.164 31.823 -0.127 0.000 0.994 21 V HN 0.624 nan 8.190 nan 0.000 0.431 22 L N 7.320 128.458 121.223 -0.141 0.000 2.331 22 L HA 0.588 4.928 4.340 -0.000 0.000 0.278 22 L C -0.269 176.561 176.870 -0.065 0.000 1.106 22 L CA 0.386 55.158 54.840 -0.114 0.000 0.824 22 L CB 1.340 43.275 42.059 -0.207 0.000 1.142 22 L HN 0.467 nan 8.230 nan 0.000 0.443 23 V N 5.091 125.004 119.914 -0.002 0.000 2.531 23 V HA 0.517 4.637 4.120 -0.000 0.000 0.301 23 V C -0.086 176.025 176.094 0.027 0.000 1.034 23 V CA -0.878 61.405 62.300 -0.029 0.000 0.865 23 V CB 1.544 33.298 31.823 -0.116 0.000 0.995 23 V HN 0.755 nan 8.190 nan 0.000 0.424 24 E N 3.576 123.785 120.200 0.014 0.000 2.239 24 E HA 0.834 5.184 4.350 -0.000 0.000 0.261 24 E C -0.708 175.927 176.600 0.060 0.000 1.016 24 E CA -1.024 55.405 56.400 0.049 0.000 0.882 24 E CB 2.353 32.078 29.700 0.041 0.000 1.190 24 E HN 0.768 nan 8.360 nan 0.000 0.415 25 R N 0.219 120.784 120.500 0.108 0.000 2.560 25 R HA 0.227 4.567 4.340 -0.000 0.000 0.267 25 R C -1.373 175.068 176.300 0.235 0.000 1.150 25 R CA -0.844 55.346 56.100 0.150 0.000 0.997 25 R CB 0.687 31.078 30.300 0.152 0.000 1.250 25 R HN 0.401 nan 8.270 nan 0.000 0.433 26 Q N 2.790 122.705 119.800 0.192 0.000 2.257 26 Q HA 0.814 5.154 4.340 -0.000 0.000 0.262 26 Q C -0.759 175.406 176.000 0.275 0.000 0.997 26 Q CA -1.003 54.876 55.803 0.126 0.000 0.873 26 Q CB 1.950 30.712 28.738 0.040 0.000 1.312 26 Q HN 0.651 nan 8.270 nan 0.000 0.450 27 F N -3.944 116.023 119.950 0.028 0.000 2.740 27 F HA 0.490 5.017 4.527 -0.000 0.000 0.312 27 F C -3.258 172.566 175.800 0.040 0.000 1.121 27 F CA -2.529 55.486 58.000 0.025 0.000 0.977 27 F CB 0.178 39.186 39.000 0.013 0.000 1.265 27 F HN 0.302 nan 8.300 nan 0.000 0.443 28 P HA -0.006 nan 4.420 nan 0.000 0.264 28 P C -0.632 176.779 177.300 0.185 0.000 1.183 28 P CA 0.448 63.627 63.100 0.131 0.000 0.763 28 P CB 0.186 31.971 31.700 0.142 0.000 0.807 29 H N 6.898 125.974 119.070 0.011 0.000 2.803 29 H HA 0.049 4.605 4.556 -0.000 0.000 0.330 29 H C -1.159 174.209 175.328 0.066 0.000 1.057 29 H CA -1.577 54.496 56.048 0.042 0.000 1.458 29 H CB 0.715 30.495 29.762 0.031 0.000 1.470 29 H HN 0.336 nan 8.280 nan 0.000 0.560 30 P HA -0.196 nan 4.420 nan 0.000 0.218 30 P C 1.124 178.442 177.300 0.030 0.000 1.146 30 P CA 1.018 64.099 63.100 -0.031 0.000 0.820 30 P CB 0.556 32.181 31.700 -0.125 0.000 0.778 31 L N -3.514 117.829 121.223 0.199 0.000 2.806 31 L HA 0.281 4.621 4.340 -0.000 0.000 0.242 31 L C 1.868 178.554 176.870 -0.306 0.000 1.068 31 L CA 0.584 55.339 54.840 -0.141 0.000 0.923 31 L CB -0.395 41.397 42.059 -0.446 0.000 1.364 31 L HN -0.285 nan 8.230 nan 0.000 0.511 32 Y N -0.287 120.073 120.300 0.100 0.000 2.468 32 Y HA 0.424 4.974 4.550 -0.000 0.000 0.268 32 Y C 1.897 177.764 175.900 -0.055 0.000 1.177 32 Y CA 0.295 58.301 58.100 -0.156 0.000 1.265 32 Y CB 0.379 38.548 38.460 -0.484 0.000 1.103 32 Y HN 0.303 nan 8.280 nan 0.000 0.522 33 G N 0.895 109.776 108.800 0.134 0.000 4.148 33 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.221 33 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.221 33 G C 0.553 175.508 174.900 0.091 0.000 1.373 33 G CA 0.351 45.513 45.100 0.104 0.000 0.940 33 G HN 0.347 nan 8.290 nan 0.000 0.610 34 K N 1.172 121.609 120.400 0.062 0.000 2.502 34 K HA 0.091 4.411 4.320 -0.000 0.000 0.268 34 K C 0.389 176.996 176.600 0.012 0.000 1.025 34 K CA 0.475 56.777 56.287 0.025 0.000 1.139 34 K CB 0.057 32.555 32.500 -0.003 0.000 0.810 34 K HN 0.369 nan 8.250 nan 0.000 0.483 35 V N 8.136 128.041 119.914 -0.015 0.000 2.364 35 V HA 0.028 4.148 4.120 -0.000 0.000 0.252 35 V C 0.759 176.781 176.094 -0.120 0.000 1.075 35 V CA -0.051 62.214 62.300 -0.059 0.000 1.033 35 V CB -1.013 30.795 31.823 -0.026 0.000 1.116 35 V HN 0.566 nan 8.190 nan 0.000 0.488 36 I N 1.956 122.388 120.570 -0.231 0.000 3.322 36 I HA 0.504 4.674 4.170 -0.000 0.000 0.296 36 I C 0.192 176.106 176.117 -0.338 0.000 1.101 36 I CA -0.587 60.560 61.300 -0.255 0.000 1.166 36 I CB 0.635 38.470 38.000 -0.276 0.000 1.475 36 I HN 0.437 nan 8.210 nan 0.000 0.665 37 K N 2.394 122.667 120.400 -0.212 0.000 2.740 37 K HA 0.404 4.724 4.320 -0.000 0.000 0.246 37 K C -1.271 175.324 176.600 -0.009 0.000 1.021 37 K CA -0.627 55.596 56.287 -0.106 0.000 1.021 37 K CB 1.104 33.581 32.500 -0.038 0.000 1.233 37 K HN 0.631 nan 8.250 nan 0.000 0.497 38 R N 0.583 121.128 120.500 0.074 0.000 2.691 38 R HA 0.554 4.894 4.340 -0.000 0.000 0.259 38 R C -0.361 176.029 176.300 0.150 0.000 1.048 38 R CA -0.526 55.661 56.100 0.144 0.000 1.086 38 R CB 1.535 31.975 30.300 0.233 0.000 1.166 38 R HN 0.818 nan 8.270 nan 0.000 0.526 39 S N -1.057 114.719 115.700 0.127 0.000 2.656 39 S HA 0.693 5.163 4.470 -0.000 0.000 0.273 39 S C -1.353 173.308 174.600 0.100 0.000 1.168 39 S CA -0.942 57.325 58.200 0.111 0.000 0.817 39 S CB 2.444 65.698 63.200 0.090 0.000 1.146 39 S HN 0.432 nan 8.310 nan 0.000 0.475 40 K N 0.169 120.634 120.400 0.108 0.000 2.562 40 K HA 0.387 4.707 4.320 -0.000 0.000 0.267 40 K C -1.885 174.771 176.600 0.093 0.000 0.938 40 K CA -0.587 55.737 56.287 0.061 0.000 0.840 40 K CB 1.902 34.394 32.500 -0.013 0.000 1.390 40 K HN 0.743 nan 8.250 nan 0.000 0.428 41 K N 2.748 123.143 120.400 -0.010 0.000 2.211 41 K HA 0.293 4.613 4.320 -0.000 0.000 0.275 41 K C -1.290 175.293 176.600 -0.027 0.000 1.024 41 K CA -0.582 55.710 56.287 0.009 0.000 0.887 41 K CB 0.804 33.275 32.500 -0.049 0.000 1.084 41 K HN 0.321 nan 8.250 nan 0.000 0.463 42 Y N 1.944 122.185 120.300 -0.098 0.000 2.364 42 Y HA 0.283 4.833 4.550 -0.000 0.000 0.340 42 Y C 0.056 175.940 175.900 -0.027 0.000 0.975 42 Y CA -0.923 57.138 58.100 -0.065 0.000 1.089 42 Y CB 1.181 39.522 38.460 -0.199 0.000 1.192 42 Y HN 0.278 nan 8.280 nan 0.000 0.454 43 L N 4.187 125.512 121.223 0.169 0.000 2.295 43 L HA 0.559 4.899 4.340 -0.000 0.000 0.288 43 L C 0.309 177.285 176.870 0.177 0.000 1.079 43 L CA -0.502 54.413 54.840 0.126 0.000 0.830 43 L CB 0.186 42.302 42.059 0.095 0.000 1.200 43 L HN 0.742 nan 8.230 nan 0.000 0.438 44 A N 2.732 125.629 122.820 0.129 0.000 2.282 44 A HA 0.451 4.771 4.320 -0.000 0.000 0.319 44 A C -0.835 176.837 177.584 0.146 0.000 1.121 44 A CA -0.476 51.647 52.037 0.143 0.000 0.836 44 A CB 0.693 19.714 19.000 0.035 0.000 1.146 44 A HN 0.726 nan 8.150 nan 0.000 0.494 45 H N 0.171 119.278 119.070 0.062 0.000 2.527 45 H HA 0.513 5.069 4.556 -0.000 0.000 0.321 45 H C -1.368 173.999 175.328 0.065 0.000 1.087 45 H CA -0.165 55.916 56.048 0.056 0.000 1.337 45 H CB 1.134 30.926 29.762 0.051 0.000 1.440 45 H HN 0.504 nan 8.280 nan 0.000 0.490 46 D N 6.714 126.860 120.400 -0.423 0.000 2.400 46 D HA 0.167 4.807 4.640 -0.000 0.000 0.272 46 D C -2.032 174.037 176.300 -0.385 0.000 1.220 46 D CA -2.182 51.688 54.000 -0.217 0.000 0.897 46 D CB 1.218 42.041 40.800 0.038 0.000 1.134 46 D HN 0.394 nan 8.370 nan 0.000 0.507 47 P HA -0.113 nan 4.420 nan 0.000 0.221 47 P C 0.259 177.505 177.300 -0.090 0.000 1.145 47 P CA 0.938 63.881 63.100 -0.261 0.000 0.795 47 P CB 0.472 32.151 31.700 -0.035 0.000 0.775 48 E N -0.430 119.728 120.200 -0.071 0.000 2.501 48 E HA 0.042 4.392 4.350 -0.000 0.000 0.200 48 E C 0.268 176.831 176.600 -0.061 0.000 1.016 48 E CA -0.290 56.077 56.400 -0.054 0.000 0.921 48 E CB 0.046 29.711 29.700 -0.059 0.000 1.034 48 E HN 0.048 nan 8.360 nan 0.000 0.468 49 E N -0.051 120.122 120.200 -0.045 0.000 3.562 49 E HA -0.377 3.973 4.350 -0.000 0.000 0.298 49 E C 1.227 177.795 176.600 -0.053 0.000 0.830 49 E CA 1.432 57.815 56.400 -0.028 0.000 1.013 49 E CB -1.111 28.573 29.700 -0.027 0.000 1.510 49 E HN 0.379 nan 8.360 nan 0.000 0.463 50 K N 0.185 120.504 120.400 -0.135 0.000 2.117 50 K HA -0.204 4.116 4.320 -0.000 0.000 0.215 50 K C 0.536 176.894 176.600 -0.403 0.000 1.053 50 K CA 1.997 58.086 56.287 -0.331 0.000 0.935 50 K CB -0.150 32.010 32.500 -0.568 0.000 0.719 50 K HN 0.142 nan 8.250 nan 0.000 0.460 51 Y N 0.736 121.016 120.300 -0.034 0.000 2.299 51 Y HA 0.240 4.790 4.550 -0.000 0.000 0.326 51 Y C 0.397 176.282 175.900 -0.026 0.000 1.164 51 Y CA -0.677 57.406 58.100 -0.029 0.000 1.234 51 Y CB 1.056 39.497 38.460 -0.032 0.000 1.219 51 Y HN -0.125 nan 8.280 nan 0.000 0.497 52 K N 1.169 121.634 120.400 0.110 0.000 2.313 52 K HA 0.475 4.795 4.320 -0.000 0.000 0.235 52 K C -1.447 175.185 176.600 0.052 0.000 1.035 52 K CA -1.140 55.181 56.287 0.057 0.000 0.868 52 K CB 0.877 33.391 32.500 0.022 0.000 1.232 52 K HN 0.436 nan 8.250 nan 0.000 0.459 53 L N 1.637 122.879 121.223 0.032 0.000 2.530 53 L HA 0.260 4.600 4.340 -0.000 0.000 0.273 53 L C 0.922 177.804 176.870 0.020 0.000 1.141 53 L CA 1.753 56.606 54.840 0.022 0.000 0.905 53 L CB -0.510 41.562 42.059 0.022 0.000 1.202 53 L HN 0.852 nan 8.230 nan 0.000 0.473 54 G N 2.549 111.357 108.800 0.014 0.000 2.192 54 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.193 54 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.193 54 G C 0.033 174.942 174.900 0.014 0.000 0.999 54 G CA -0.137 44.971 45.100 0.013 0.000 0.659 54 G HN 0.554 nan 8.290 nan 0.000 0.503 55 D N 0.734 121.150 120.400 0.026 0.000 2.304 55 D HA 0.460 5.100 4.640 -0.000 0.000 0.250 55 D C 0.240 176.546 176.300 0.010 0.000 1.107 55 D CA 0.026 54.050 54.000 0.040 0.000 0.885 55 D CB 2.342 43.205 40.800 0.105 0.000 1.192 55 D HN 0.072 nan 8.370 nan 0.000 0.436 56 V N 2.809 122.726 119.914 0.005 0.000 2.370 56 V HA 0.323 4.443 4.120 -0.000 0.000 0.279 56 V C 0.487 176.563 176.094 -0.030 0.000 1.029 56 V CA -0.494 61.791 62.300 -0.025 0.000 0.870 56 V CB 1.404 33.215 31.823 -0.020 0.000 0.984 56 V HN 0.403 nan 8.190 nan 0.000 0.451 57 V N 2.087 121.952 119.914 -0.082 0.000 3.102 57 V HA 0.700 4.820 4.120 -0.000 0.000 0.312 57 V C -0.586 175.424 176.094 -0.141 0.000 1.135 57 V CA -0.956 61.273 62.300 -0.119 0.000 1.022 57 V CB 2.327 34.000 31.823 -0.251 0.000 1.056 57 V HN 0.758 nan 8.190 nan 0.000 0.436 58 E N 1.917 122.038 120.200 -0.132 0.000 2.197 58 E HA 0.531 4.881 4.350 -0.000 0.000 0.281 58 E C -1.225 175.280 176.600 -0.158 0.000 0.995 58 E CA -0.719 55.605 56.400 -0.127 0.000 0.808 58 E CB 2.015 31.671 29.700 -0.074 0.000 1.093 58 E HN 0.477 nan 8.360 nan 0.000 0.394 59 I N 3.276 123.730 120.570 -0.193 0.000 2.562 59 I HA 0.459 4.629 4.170 -0.000 0.000 0.301 59 I C 0.070 176.155 176.117 -0.054 0.000 1.003 59 I CA -0.797 60.393 61.300 -0.182 0.000 1.127 59 I CB 1.493 39.254 38.000 -0.397 0.000 1.304 59 I HN 0.558 nan 8.210 nan 0.000 0.446 60 I N 3.364 124.031 120.570 0.162 0.000 2.647 60 I HA 0.287 4.457 4.170 -0.000 0.000 0.295 60 I C 0.212 176.582 176.117 0.423 0.000 1.078 60 I CA -0.621 60.830 61.300 0.251 0.000 1.048 60 I CB 1.894 39.955 38.000 0.102 0.000 1.239 60 I HN 0.547 nan 8.210 nan 0.000 0.421 61 E N 3.888 124.244 120.200 0.259 0.000 2.558 61 E HA 0.067 4.417 4.350 -0.000 0.000 0.255 61 E C -0.917 175.549 176.600 -0.223 0.000 0.968 61 E CA 0.564 56.813 56.400 -0.252 0.000 0.939 61 E CB 0.618 30.251 29.700 -0.111 0.000 0.921 61 E HN 0.466 nan 8.360 nan 0.000 0.477 62 S N 2.393 117.868 115.700 -0.376 0.000 2.632 62 S HA 0.309 4.779 4.470 -0.000 0.000 0.289 62 S C -0.486 174.003 174.600 -0.184 0.000 1.115 62 S CA -0.893 57.196 58.200 -0.185 0.000 0.889 62 S CB 1.844 64.987 63.200 -0.094 0.000 1.116 62 S HN 0.474 nan 8.310 nan 0.000 0.486 63 R N 1.760 122.190 120.500 -0.115 0.000 2.449 63 R HA 0.139 4.479 4.340 -0.000 0.000 0.296 63 R C -2.692 173.542 176.300 -0.109 0.000 1.047 63 R CA -1.072 54.968 56.100 -0.101 0.000 1.018 63 R CB -0.361 29.896 30.300 -0.073 0.000 0.962 63 R HN 0.249 nan 8.270 nan 0.000 0.428 64 P HA -0.137 nan 4.420 nan 0.000 0.255 64 P C 0.057 177.302 177.300 -0.092 0.000 1.141 64 P CA 0.429 63.474 63.100 -0.091 0.000 0.767 64 P CB 0.189 31.846 31.700 -0.071 0.000 0.726 65 I N 1.735 122.246 120.570 -0.098 0.000 2.585 65 I HA -0.023 4.147 4.170 -0.000 0.000 0.254 65 I C 1.206 177.272 176.117 -0.085 0.000 1.129 65 I CA 1.358 62.575 61.300 -0.139 0.000 1.455 65 I CB -0.214 37.655 38.000 -0.218 0.000 1.111 65 I HN 0.411 nan 8.210 nan 0.000 0.433 66 S N -1.186 114.487 115.700 -0.044 0.000 2.661 66 S HA 0.354 4.824 4.470 -0.000 0.000 0.268 66 S C -0.570 174.024 174.600 -0.010 0.000 1.162 66 S CA -1.113 57.075 58.200 -0.020 0.000 0.817 66 S CB 1.324 64.524 63.200 -0.000 0.000 1.141 66 S HN 0.071 nan 8.310 nan 0.000 0.477 67 K N 0.084 120.482 120.400 -0.004 0.000 2.436 67 K HA 0.236 4.556 4.320 -0.000 0.000 0.275 67 K C 0.694 177.299 176.600 0.009 0.000 0.999 67 K CA 0.425 56.711 56.287 -0.001 0.000 0.980 67 K CB 0.191 32.692 32.500 0.001 0.000 0.919 67 K HN 0.862 nan 8.250 nan 0.000 0.484 68 R N 1.046 121.552 120.500 0.010 0.000 3.746 68 R HA -0.177 4.163 4.340 -0.000 0.000 0.465 68 R C -0.882 175.448 176.300 0.050 0.000 0.725 68 R CA 2.207 58.321 56.100 0.023 0.000 1.545 68 R CB -1.414 28.899 30.300 0.022 0.000 2.197 68 R HN 0.721 nan 8.270 nan 0.000 0.438 69 K N 0.283 120.709 120.400 0.043 0.000 2.473 69 K HA 0.377 4.697 4.320 -0.000 0.000 0.246 69 K C -0.459 176.161 176.600 0.034 0.000 1.011 69 K CA -0.558 55.771 56.287 0.069 0.000 0.984 69 K CB 0.690 33.226 32.500 0.060 0.000 1.250 69 K HN 0.017 nan 8.250 nan 0.000 0.454 70 R N 2.272 122.806 120.500 0.056 0.000 2.629 70 R HA 0.306 4.646 4.340 -0.000 0.000 0.408 70 R C -1.313 174.784 176.300 -0.338 0.000 1.057 70 R CA -0.074 55.947 56.100 -0.131 0.000 1.119 70 R CB 0.360 30.534 30.300 -0.209 0.000 1.403 70 R HN 0.316 nan 8.270 nan 0.000 0.576 71 F N -0.938 119.048 119.950 0.061 0.000 2.613 71 F HA 0.563 5.090 4.527 -0.000 0.000 0.310 71 F C 0.073 175.902 175.800 0.047 0.000 1.085 71 F CA -0.871 57.154 58.000 0.043 0.000 0.945 71 F CB 1.799 40.824 39.000 0.043 0.000 1.298 71 F HN -0.311 nan 8.300 nan 0.000 0.455 72 R N 0.535 121.178 120.500 0.237 0.000 2.807 72 R HA 0.723 5.063 4.340 -0.000 0.000 0.276 72 R C -1.645 174.686 176.300 0.052 0.000 0.979 72 R CA -1.236 54.956 56.100 0.153 0.000 0.928 72 R CB 2.352 32.738 30.300 0.142 0.000 1.191 72 R HN 0.335 nan 8.270 nan 0.000 0.471 73 V N 4.090 123.970 119.914 -0.055 0.000 2.387 73 V HA 0.015 4.135 4.120 -0.000 0.000 0.260 73 V C 1.753 177.772 176.094 -0.126 0.000 1.054 73 V CA 0.148 62.298 62.300 -0.250 0.000 0.967 73 V CB 0.437 31.809 31.823 -0.752 0.000 1.036 73 V HN 0.768 nan 8.190 nan 0.000 0.481 74 L N 4.876 126.053 121.223 -0.076 0.000 1.970 74 L HA -0.077 4.263 4.340 -0.000 0.000 0.212 74 L C 1.547 178.437 176.870 0.033 0.000 1.071 74 L CA 1.931 56.767 54.840 -0.006 0.000 0.751 74 L CB 0.071 42.123 42.059 -0.011 0.000 0.889 74 L HN 0.859 nan 8.230 nan 0.000 0.432 75 R N -1.935 118.570 120.500 0.009 0.000 3.014 75 R HA 0.444 4.784 4.340 -0.000 0.000 0.262 75 R C -1.680 174.693 176.300 0.122 0.000 1.066 75 R CA -0.889 55.276 56.100 0.107 0.000 0.939 75 R CB 1.005 31.346 30.300 0.068 0.000 1.372 75 R HN -0.071 nan 8.270 nan 0.000 0.431 76 L N 1.266 122.589 121.223 0.167 0.000 2.305 76 L HA 0.397 4.737 4.340 -0.000 0.000 0.284 76 L C -0.026 176.881 176.870 0.062 0.000 1.013 76 L CA -0.354 54.575 54.840 0.148 0.000 0.819 76 L CB 2.208 44.375 42.059 0.180 0.000 1.227 76 L HN 0.650 nan 8.230 nan 0.000 0.417 77 V N 3.511 123.442 119.914 0.030 0.000 2.599 77 V HA 0.174 4.294 4.120 -0.000 0.000 0.245 77 V C 0.569 176.671 176.094 0.014 0.000 1.046 77 V CA 1.360 63.666 62.300 0.011 0.000 1.065 77 V CB -0.665 31.152 31.823 -0.009 0.000 0.703 77 V HN 0.943 nan 8.190 nan 0.000 0.464 78 E N -0.686 119.525 120.200 0.018 0.000 2.429 78 E HA 0.528 4.878 4.350 -0.000 0.000 0.277 78 E C -1.194 175.418 176.600 0.021 0.000 1.130 78 E CA -0.258 56.152 56.400 0.016 0.000 0.875 78 E CB 1.523 31.228 29.700 0.007 0.000 1.443 78 E HN 0.162 nan 8.360 nan 0.000 0.444 79 S N -1.389 114.322 115.700 0.017 0.000 2.672 79 S HA 0.699 5.169 4.470 -0.000 0.000 0.271 79 S C 0.823 175.431 174.600 0.013 0.000 1.171 79 S CA -0.375 57.836 58.200 0.019 0.000 0.817 79 S CB 0.957 64.172 63.200 0.025 0.000 1.150 79 S HN 1.896 nan 8.310 nan 0.000 0.478 80 G N 0.599 109.408 108.800 0.014 0.000 2.162 80 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 80 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 80 G C 0.012 174.918 174.900 0.010 0.000 0.976 80 G CA 0.230 45.337 45.100 0.011 0.000 0.655 80 G HN 0.782 nan 8.290 nan 0.000 0.533 81 R N 0.392 120.898 120.500 0.010 0.000 3.268 81 R HA 0.275 4.615 4.340 -0.000 0.000 0.217 81 R C 1.547 177.855 176.300 0.012 0.000 1.568 81 R CA -0.420 55.685 56.100 0.009 0.000 1.322 81 R CB -0.027 30.277 30.300 0.006 0.000 1.280 81 R HN 0.208 nan 8.270 nan 0.000 0.667 82 M N 1.106 120.715 119.600 0.015 0.000 2.557 82 M HA -0.113 4.367 4.480 -0.000 0.000 0.259 82 M C 1.396 177.711 176.300 0.024 0.000 1.086 82 M CA 1.068 56.380 55.300 0.020 0.000 1.096 82 M CB -0.637 31.974 32.600 0.019 0.000 1.424 82 M HN 0.409 nan 8.290 nan 0.000 0.488 83 D N 0.896 121.308 120.400 0.019 0.000 2.104 83 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 83 D C 2.018 178.336 176.300 0.029 0.000 0.994 83 D CA 1.307 55.320 54.000 0.021 0.000 0.830 83 D CB -0.810 40.000 40.800 0.016 0.000 0.959 83 D HN 0.358 nan 8.370 nan 0.000 0.452 84 L N 0.497 121.736 121.223 0.027 0.000 2.056 84 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 84 L C 2.968 179.874 176.870 0.059 0.000 1.078 84 L CA 0.733 55.593 54.840 0.034 0.000 0.749 84 L CB -0.487 41.581 42.059 0.015 0.000 0.901 84 L HN -0.037 nan 8.230 nan 0.000 0.433 85 V N -0.365 119.580 119.914 0.052 0.000 2.332 85 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 85 V C 2.602 178.765 176.094 0.116 0.000 1.055 85 V CA 1.588 63.939 62.300 0.085 0.000 1.038 85 V CB -0.490 31.367 31.823 0.056 0.000 0.651 85 V HN 0.409 nan 8.190 nan 0.000 0.450 86 E N 0.442 120.682 120.200 0.067 0.000 2.033 86 E HA -0.234 4.115 4.350 -0.000 0.000 0.199 86 E C 2.239 178.865 176.600 0.045 0.000 1.011 86 E CA 1.430 57.858 56.400 0.047 0.000 0.815 86 E CB -0.372 29.345 29.700 0.029 0.000 0.755 86 E HN 0.572 nan 8.360 nan 0.000 0.451 87 K N -0.032 120.400 120.400 0.053 0.000 2.000 87 K HA -0.246 4.074 4.320 -0.000 0.000 0.218 87 K C 2.279 178.910 176.600 0.051 0.000 1.053 87 K CA 1.931 58.246 56.287 0.048 0.000 0.946 87 K CB -0.676 31.859 32.500 0.058 0.000 0.723 87 K HN 0.144 nan 8.250 nan 0.000 0.446 88 Y N 1.919 122.203 120.300 -0.026 0.000 2.102 88 Y HA -0.280 4.270 4.550 -0.000 0.000 0.280 88 Y C 1.923 177.782 175.900 -0.070 0.000 1.178 88 Y CA 1.592 59.664 58.100 -0.047 0.000 1.146 88 Y CB -0.499 37.937 38.460 -0.040 0.000 0.968 88 Y HN 0.033 nan 8.280 nan 0.000 0.504 89 L N -0.312 120.835 121.223 -0.127 0.000 2.042 89 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 89 L C 2.444 179.185 176.870 -0.215 0.000 1.076 89 L CA 1.829 56.544 54.840 -0.208 0.000 0.749 89 L CB -0.570 41.470 42.059 -0.031 0.000 0.893 89 L HN 0.329 nan 8.230 nan 0.000 0.432 90 I N -1.238 119.255 120.570 -0.129 0.000 2.286 90 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 90 I C 2.782 178.831 176.117 -0.114 0.000 1.104 90 I CA 0.822 62.069 61.300 -0.089 0.000 1.397 90 I CB -0.564 37.414 38.000 -0.036 0.000 1.072 90 I HN 0.246 nan 8.210 nan 0.000 0.417 91 R N 1.805 122.215 120.500 -0.150 0.000 2.112 91 R HA -0.275 4.065 4.340 -0.000 0.000 0.242 91 R C 2.519 178.622 176.300 -0.329 0.000 1.137 91 R CA 2.437 58.449 56.100 -0.148 0.000 0.944 91 R CB -0.408 29.774 30.300 -0.197 0.000 0.857 91 R HN 0.307 nan 8.270 nan 0.000 0.435 92 R N 0.383 120.544 120.500 -0.565 0.000 2.096 92 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 92 R C 2.384 178.544 176.300 -0.234 0.000 1.127 92 R CA 1.932 57.672 56.100 -0.599 0.000 0.968 92 R CB -0.268 29.663 30.300 -0.614 0.000 0.861 92 R HN 0.401 nan 8.270 nan 0.000 0.440 93 Q N 0.188 119.892 119.800 -0.160 0.000 2.084 93 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 93 Q C 1.633 177.640 176.000 0.010 0.000 0.978 93 Q CA 1.978 57.744 55.803 -0.061 0.000 0.844 93 Q CB -0.088 28.618 28.738 -0.054 0.000 0.898 93 Q HN 0.339 nan 8.270 nan 0.000 0.426 94 N N -0.752 117.973 118.700 0.043 0.000 2.025 94 N HA -0.203 4.537 4.740 -0.000 0.000 0.194 94 N C 1.377 177.002 175.510 0.192 0.000 1.044 94 N CA 1.739 54.857 53.050 0.113 0.000 0.851 94 N CB -0.351 38.225 38.487 0.148 0.000 1.036 94 N HN 0.269 nan 8.380 nan 0.000 0.422 95 Y N 1.310 121.583 120.300 -0.046 0.000 2.002 95 Y HA -0.193 4.356 4.550 -0.000 0.000 0.268 95 Y C 1.976 177.858 175.900 -0.029 0.000 1.177 95 Y CA 1.255 59.333 58.100 -0.036 0.000 1.111 95 Y CB -0.938 37.496 38.460 -0.043 0.000 0.952 95 Y HN 0.191 nan 8.280 nan 0.000 0.491 96 E N 0.192 120.489 120.200 0.161 0.000 2.495 96 E HA -0.081 4.269 4.350 -0.000 0.000 0.204 96 E C 1.135 177.761 176.600 0.043 0.000 1.163 96 E CA 0.930 57.375 56.400 0.074 0.000 0.922 96 E CB -0.591 29.135 29.700 0.044 0.000 0.918 96 E HN 0.440 nan 8.360 nan 0.000 0.537 97 S N -0.856 114.871 115.700 0.046 0.000 2.651 97 S HA 0.291 4.761 4.470 -0.000 0.000 0.246 97 S C 0.482 175.086 174.600 0.007 0.000 1.039 97 S CA -0.528 57.686 58.200 0.023 0.000 1.013 97 S CB -0.021 63.194 63.200 0.025 0.000 0.861 97 S HN 0.017 nan 8.310 nan 0.000 0.485 98 L N 0.227 121.449 121.223 -0.001 0.000 2.348 98 L HA 0.650 4.990 4.340 -0.000 0.000 0.258 98 L C 0.900 177.761 176.870 -0.016 0.000 1.208 98 L CA -0.673 54.154 54.840 -0.021 0.000 1.241 98 L CB 0.066 42.093 42.059 -0.053 0.000 1.742 98 L HN 0.465 nan 8.230 nan 0.000 0.544 99 S N -0.090 115.596 115.700 -0.024 0.000 2.865 99 S HA -0.327 4.143 4.470 -0.000 0.000 0.630 99 S C 0.459 175.053 174.600 -0.010 0.000 3.160 99 S CA 1.300 59.490 58.200 -0.017 0.000 3.629 99 S CB -0.871 62.321 63.200 -0.013 0.000 0.312 99 S HN 0.708 nan 8.310 nan 0.000 1.632 100 K N 0.931 121.327 120.400 -0.006 0.000 2.404 100 K HA 0.197 4.517 4.320 -0.000 0.000 0.194 100 K C 1.463 178.062 176.600 -0.001 0.000 1.023 100 K CA 0.175 56.460 56.287 -0.004 0.000 1.094 100 K CB -0.038 32.460 32.500 -0.003 0.000 0.841 100 K HN 0.325 nan 8.250 nan 0.000 0.523 101 R N -0.025 120.476 120.500 0.001 0.000 2.476 101 R HA 0.146 4.486 4.340 -0.000 0.000 0.276 101 R C 0.929 177.232 176.300 0.006 0.000 0.941 101 R CA -0.026 56.077 56.100 0.004 0.000 1.088 101 R CB 0.593 30.898 30.300 0.007 0.000 1.216 101 R HN 0.097 nan 8.270 nan 0.000 0.533 102 G N -0.455 108.347 108.800 0.004 0.000 2.479 102 G HA2 0.330 4.290 3.960 -0.000 0.000 0.275 102 G HA3 0.330 4.290 3.960 -0.000 0.000 0.275 102 G C 0.615 175.518 174.900 0.005 0.000 1.421 102 G CA 0.620 45.724 45.100 0.006 0.000 1.059 102 G HN 0.264 nan 8.290 nan 0.000 0.535 103 G N -1.931 106.871 108.800 0.004 0.000 4.204 103 G HA2 0.020 3.980 3.960 -0.000 0.000 0.198 103 G HA3 0.020 3.980 3.960 -0.000 0.000 0.198 103 G C 0.169 175.071 174.900 0.003 0.000 0.964 103 G CA -0.253 44.849 45.100 0.003 0.000 0.914 103 G HN 0.486 nan 8.290 nan 0.000 0.317 104 K N 2.146 122.548 120.400 0.004 0.000 2.276 104 K HA 0.725 5.045 4.320 -0.000 0.000 0.283 104 K C 0.696 177.298 176.600 0.003 0.000 1.044 104 K CA 0.215 56.504 56.287 0.003 0.000 0.944 104 K CB 1.442 33.943 32.500 0.003 0.000 1.012 104 K HN 0.469 nan 8.250 nan 0.000 0.472 105 A N 0.000 122.821 122.820 0.002 0.000 2.254 105 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 105 A CA 0.000 52.038 52.037 0.001 0.000 0.836 105 A CB 0.000 19.000 19.000 0.000 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486