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 3ms0_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYQSLSK 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 0.000 177.288 177.300 -0.020 0.000 1.155 2 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 2 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 3 K N 0.926 121.309 120.400 -0.027 0.000 2.405 3 K HA 0.130 4.450 4.320 0.000 0.000 0.276 3 K C 0.469 177.061 176.600 -0.014 0.000 1.099 3 K CA -0.077 56.188 56.287 -0.037 0.000 1.120 3 K CB 0.179 32.652 32.500 -0.046 0.000 0.877 3 K HN 0.241 nan 8.250 nan 0.000 0.472 4 K N 2.203 122.602 120.400 -0.002 0.000 2.518 4 K HA 0.007 4.327 4.320 0.000 0.000 0.276 4 K C -0.799 175.827 176.600 0.043 0.000 0.974 4 K CA 0.160 56.463 56.287 0.027 0.000 0.986 4 K CB 0.618 33.151 32.500 0.056 0.000 0.901 4 K HN 0.291 nan 8.250 nan 0.000 0.497 5 V N 5.706 125.630 119.914 0.018 0.000 2.638 5 V HA 0.445 4.565 4.120 0.000 0.000 0.306 5 V C -0.771 175.305 176.094 -0.030 0.000 1.052 5 V CA -0.879 61.424 62.300 0.004 0.000 0.885 5 V CB 1.465 33.288 31.823 -0.001 0.000 0.999 5 V HN 0.608 nan 8.190 nan 0.000 0.424 6 L N 3.778 124.960 121.223 -0.067 0.000 2.381 6 L HA 0.574 4.914 4.340 0.000 0.000 0.274 6 L C 0.268 177.089 176.870 -0.082 0.000 0.988 6 L CA -0.612 54.167 54.840 -0.101 0.000 0.824 6 L CB 2.358 44.285 42.059 -0.220 0.000 1.263 6 L HN 0.758 nan 8.230 nan 0.000 0.410 7 T N -0.454 114.070 114.554 -0.049 0.000 2.761 7 T HA 0.657 5.007 4.350 0.000 0.000 0.296 7 T C 0.247 174.924 174.700 -0.039 0.000 0.934 7 T CA -0.443 61.635 62.100 -0.037 0.000 1.091 7 T CB 1.174 70.033 68.868 -0.015 0.000 0.896 7 T HN 0.814 nan 8.240 nan 0.000 0.515 8 G N 1.689 110.461 108.800 -0.047 0.000 2.720 8 G HA2 0.579 4.539 3.960 0.000 0.000 0.295 8 G HA3 0.579 4.539 3.960 0.000 0.000 0.295 8 G C -0.692 174.183 174.900 -0.042 0.000 1.437 8 G CA -0.571 44.504 45.100 -0.042 0.000 0.886 8 G HN 1.268 nan 8.290 nan 0.000 0.509 9 V N -0.257 119.636 119.914 -0.035 0.000 2.539 9 V HA 0.773 4.893 4.120 0.000 0.000 0.292 9 V C 0.577 176.636 176.094 -0.059 0.000 1.045 9 V CA -0.872 61.407 62.300 -0.035 0.000 0.945 9 V CB 1.191 32.999 31.823 -0.026 0.000 0.993 9 V HN 0.649 nan 8.190 nan 0.000 0.464 10 V N 3.769 123.654 119.914 -0.048 0.000 3.096 10 V HA 0.243 4.363 4.120 0.000 0.000 0.306 10 V C 0.989 177.023 176.094 -0.100 0.000 1.088 10 V CA 0.816 63.079 62.300 -0.061 0.000 1.129 10 V CB 1.322 33.134 31.823 -0.018 0.000 1.014 10 V HN 0.963 nan 8.190 nan 0.000 0.486 11 V N 1.769 121.597 119.914 -0.143 0.000 3.777 11 V HA 0.339 4.460 4.120 0.000 0.000 0.285 11 V C 0.082 176.064 176.094 -0.186 0.000 1.668 11 V CA 0.839 62.998 62.300 -0.234 0.000 1.178 11 V CB 0.893 32.411 31.823 -0.509 0.000 0.962 11 V HN 0.920 nan 8.190 nan 0.000 0.411 12 S N 1.421 117.057 115.700 -0.106 0.000 2.357 12 S HA 0.254 4.724 4.470 0.000 0.000 0.209 12 S C -0.154 174.433 174.600 -0.021 0.000 0.981 12 S CA 0.119 58.287 58.200 -0.053 0.000 1.106 12 S CB 0.771 63.942 63.200 -0.049 0.000 1.266 12 S HN 0.587 nan 8.310 nan 0.000 0.410 13 D N 2.702 123.097 120.400 -0.007 0.000 2.358 13 D HA 0.118 4.758 4.640 0.000 0.000 0.224 13 D C 0.626 176.931 176.300 0.010 0.000 1.123 13 D CA -0.326 53.677 54.000 0.006 0.000 0.833 13 D CB 0.214 41.021 40.800 0.012 0.000 0.946 13 D HN 0.340 nan 8.370 nan 0.000 0.505 14 K N -0.119 120.287 120.400 0.010 0.000 2.525 14 K HA 0.184 4.504 4.320 0.000 0.000 0.192 14 K C 0.733 177.343 176.600 0.017 0.000 1.029 14 K CA 0.326 56.622 56.287 0.015 0.000 1.029 14 K CB 0.012 32.523 32.500 0.019 0.000 0.814 14 K HN 0.267 nan 8.250 nan 0.000 0.503 15 M N 0.453 120.063 119.600 0.017 0.000 2.654 15 M HA 0.221 4.701 4.480 0.000 0.000 0.310 15 M C -0.489 175.821 176.300 0.017 0.000 1.211 15 M CA -0.695 54.617 55.300 0.020 0.000 0.947 15 M CB 1.849 34.465 32.600 0.026 0.000 1.647 15 M HN -0.060 nan 8.290 nan 0.000 0.481 16 Q N 1.525 121.338 119.800 0.021 0.000 2.295 16 Q HA 0.200 4.541 4.340 0.000 0.000 0.259 16 Q C -0.583 175.426 176.000 0.015 0.000 0.976 16 Q CA -0.141 55.673 55.803 0.017 0.000 0.923 16 Q CB 0.450 29.201 28.738 0.023 0.000 1.185 16 Q HN 0.486 nan 8.270 nan 0.000 0.410 17 K N 0.407 120.800 120.400 -0.011 0.000 3.069 17 K HA -0.187 4.133 4.320 0.000 0.000 0.267 17 K C -0.773 175.783 176.600 -0.074 0.000 1.082 17 K CA 0.805 57.052 56.287 -0.068 0.000 0.782 17 K CB -1.779 30.695 32.500 -0.043 0.000 1.230 17 K HN 0.695 nan 8.250 nan 0.000 0.488 18 T N -0.718 113.825 114.554 -0.019 0.000 2.885 18 T HA 0.577 4.927 4.350 0.000 0.000 0.322 18 T C -0.898 173.810 174.700 0.013 0.000 1.387 18 T CA -0.465 61.643 62.100 0.013 0.000 1.041 18 T CB 2.640 71.540 68.868 0.053 0.000 1.287 18 T HN 0.275 nan 8.240 nan 0.000 0.491 19 V N -1.133 118.790 119.914 0.015 0.000 2.817 19 V HA 0.729 4.849 4.120 0.000 0.000 0.303 19 V C -0.344 175.748 176.094 -0.005 0.000 1.151 19 V CA -0.883 61.419 62.300 0.003 0.000 0.929 19 V CB 1.475 33.299 31.823 0.001 0.000 1.030 19 V HN 0.872 nan 8.190 nan 0.000 0.427 20 T N 3.660 118.201 114.554 -0.020 0.000 2.907 20 T HA 0.622 4.972 4.350 0.000 0.000 0.298 20 T C -0.163 174.498 174.700 -0.064 0.000 1.017 20 T CA -0.172 61.906 62.100 -0.036 0.000 1.118 20 T CB 1.344 70.176 68.868 -0.059 0.000 0.948 20 T HN 0.852 nan 8.240 nan 0.000 0.531 21 V N 4.280 124.166 119.914 -0.048 0.000 2.525 21 V HA 0.363 4.483 4.120 0.000 0.000 0.299 21 V C -0.550 175.527 176.094 -0.029 0.000 1.034 21 V CA -0.974 61.292 62.300 -0.056 0.000 0.863 21 V CB 1.688 33.475 31.823 -0.060 0.000 0.999 21 V HN 0.662 nan 8.190 nan 0.000 0.423 22 L N 7.406 128.589 121.223 -0.067 0.000 2.305 22 L HA 0.766 5.106 4.340 0.000 0.000 0.281 22 L C -0.206 176.672 176.870 0.013 0.000 1.085 22 L CA 0.106 54.930 54.840 -0.027 0.000 0.813 22 L CB 1.547 43.567 42.059 -0.064 0.000 1.157 22 L HN 0.600 nan 8.230 nan 0.000 0.436 23 V N 1.768 121.718 119.914 0.060 0.000 2.577 23 V HA 0.636 4.756 4.120 0.000 0.000 0.303 23 V C -0.507 175.630 176.094 0.071 0.000 1.042 23 V CA -0.727 61.605 62.300 0.054 0.000 0.872 23 V CB 1.471 33.323 31.823 0.049 0.000 0.998 23 V HN 0.817 nan 8.190 nan 0.000 0.423 24 E N 4.285 124.518 120.200 0.055 0.000 2.156 24 E HA 0.638 4.988 4.350 0.000 0.000 0.279 24 E C -0.486 176.157 176.600 0.072 0.000 0.965 24 E CA -0.734 55.705 56.400 0.065 0.000 0.789 24 E CB 1.973 31.704 29.700 0.052 0.000 1.098 24 E HN 0.890 nan 8.360 nan 0.000 0.397 25 R N 1.549 122.110 120.500 0.102 0.000 2.740 25 R HA 0.407 4.747 4.340 0.000 0.000 0.282 25 R C -0.851 175.547 176.300 0.165 0.000 0.969 25 R CA -0.955 55.224 56.100 0.131 0.000 0.918 25 R CB 1.360 31.752 30.300 0.153 0.000 1.175 25 R HN 0.429 nan 8.270 nan 0.000 0.464 26 Q N 2.050 121.952 119.800 0.169 0.000 2.394 26 Q HA 0.679 5.019 4.340 0.000 0.000 0.273 26 Q C -1.202 174.941 176.000 0.238 0.000 1.089 26 Q CA -1.063 54.808 55.803 0.114 0.000 0.812 26 Q CB 2.432 31.192 28.738 0.038 0.000 1.353 26 Q HN 0.709 nan 8.270 nan 0.000 0.438 27 F N -2.944 117.024 119.950 0.030 0.000 2.744 27 F HA 0.638 5.165 4.527 0.000 0.000 0.311 27 F C -3.201 172.622 175.800 0.039 0.000 1.144 27 F CA -2.611 55.405 58.000 0.026 0.000 0.938 27 F CB 0.494 39.501 39.000 0.013 0.000 1.292 27 F HN 0.291 nan 8.300 nan 0.000 0.444 28 P HA 0.056 nan 4.420 nan 0.000 0.268 28 P C -0.585 176.816 177.300 0.170 0.000 1.204 28 P CA 0.271 63.445 63.100 0.123 0.000 0.768 28 P CB 0.265 32.049 31.700 0.140 0.000 0.842 29 H N 6.076 125.159 119.070 0.022 0.000 2.928 29 H HA 0.016 4.572 4.556 0.000 0.000 0.338 29 H C -1.222 174.159 175.328 0.088 0.000 1.047 29 H CA -1.131 54.952 56.048 0.058 0.000 1.435 29 H CB 0.662 30.465 29.762 0.068 0.000 1.428 29 H HN 0.298 nan 8.280 nan 0.000 0.590 30 P HA -0.100 nan 4.420 nan 0.000 0.242 30 P C 0.666 177.981 177.300 0.026 0.000 1.198 30 P CA 0.619 63.696 63.100 -0.039 0.000 0.756 30 P CB 0.308 31.934 31.700 -0.122 0.000 0.911 31 L N -2.669 118.680 121.223 0.210 0.000 2.230 31 L HA 0.245 4.586 4.340 0.000 0.000 0.164 31 L C 1.524 178.299 176.870 -0.158 0.000 1.237 31 L CA 0.627 55.425 54.840 -0.071 0.000 1.030 31 L CB -0.765 41.076 42.059 -0.362 0.000 2.103 31 L HN -0.333 nan 8.230 nan 0.000 0.490 32 Y N 1.035 121.400 120.300 0.108 0.000 2.490 32 Y HA 0.426 4.976 4.550 0.000 0.000 0.281 32 Y C 1.860 177.769 175.900 0.015 0.000 1.174 32 Y CA 0.501 58.565 58.100 -0.061 0.000 1.295 32 Y CB -0.068 38.227 38.460 -0.274 0.000 1.062 32 Y HN 0.430 nan 8.280 nan 0.000 0.522 33 G N 0.922 109.845 108.800 0.205 0.000 2.238 33 G HA2 -0.416 3.544 3.960 0.000 0.000 0.270 33 G HA3 -0.416 3.544 3.960 0.000 0.000 0.270 33 G C 0.584 175.556 174.900 0.121 0.000 0.977 33 G CA 0.678 45.868 45.100 0.150 0.000 0.639 33 G HN 0.429 nan 8.290 nan 0.000 0.544 34 K N 0.377 120.850 120.400 0.122 0.000 2.380 34 K HA 0.353 4.673 4.320 0.000 0.000 0.267 34 K C 0.646 177.259 176.600 0.022 0.000 0.990 34 K CA -0.197 56.123 56.287 0.055 0.000 0.946 34 K CB 0.439 32.953 32.500 0.022 0.000 0.937 34 K HN 0.067 nan 8.250 nan 0.000 0.491 35 V N 6.859 126.766 119.914 -0.011 0.000 2.326 35 V HA 0.092 4.212 4.120 0.000 0.000 0.249 35 V C 0.526 176.561 176.094 -0.098 0.000 1.114 35 V CA -0.271 61.999 62.300 -0.050 0.000 1.028 35 V CB -1.200 30.611 31.823 -0.020 0.000 1.170 35 V HN 0.559 nan 8.190 nan 0.000 0.494 36 I N 1.283 121.730 120.570 -0.205 0.000 2.713 36 I HA 0.598 4.768 4.170 0.000 0.000 0.300 36 I C -0.030 175.946 176.117 -0.234 0.000 1.009 36 I CA -0.616 60.552 61.300 -0.219 0.000 1.305 36 I CB 1.033 38.869 38.000 -0.273 0.000 1.430 36 I HN 0.438 nan 8.210 nan 0.000 0.546 37 K N 3.774 124.100 120.400 -0.124 0.000 2.604 37 K HA 0.526 4.846 4.320 0.000 0.000 0.247 37 K C -1.030 175.567 176.600 -0.005 0.000 0.956 37 K CA -0.628 55.628 56.287 -0.053 0.000 0.896 37 K CB 1.306 33.796 32.500 -0.017 0.000 1.131 37 K HN 0.705 nan 8.250 nan 0.000 0.440 38 R N 0.531 121.056 120.500 0.041 0.000 3.055 38 R HA 0.583 4.923 4.340 0.000 0.000 0.231 38 R C -0.756 175.604 176.300 0.100 0.000 1.443 38 R CA -0.425 55.724 56.100 0.081 0.000 1.063 38 R CB 1.697 32.069 30.300 0.120 0.000 1.514 38 R HN 0.840 nan 8.270 nan 0.000 0.510 39 S N -1.493 114.264 115.700 0.095 0.000 2.694 39 S HA 0.622 5.092 4.470 0.000 0.000 0.273 39 S C -1.581 173.054 174.600 0.059 0.000 1.180 39 S CA -0.974 57.279 58.200 0.089 0.000 0.864 39 S CB 1.766 65.016 63.200 0.084 0.000 1.198 39 S HN 0.472 nan 8.310 nan 0.000 0.499 40 K N -0.230 120.190 120.400 0.034 0.000 2.625 40 K HA 0.393 4.713 4.320 0.000 0.000 0.284 40 K C -2.082 174.432 176.600 -0.143 0.000 0.984 40 K CA -0.660 55.574 56.287 -0.087 0.000 0.865 40 K CB 1.827 34.204 32.500 -0.205 0.000 1.468 40 K HN 0.731 nan 8.250 nan 0.000 0.407 41 K N 2.015 122.269 120.400 -0.244 0.000 2.182 41 K HA 0.387 4.707 4.320 0.000 0.000 0.262 41 K C -1.299 175.054 176.600 -0.411 0.000 0.957 41 K CA -0.637 55.532 56.287 -0.198 0.000 0.842 41 K CB 1.115 33.566 32.500 -0.082 0.000 1.099 41 K HN 0.333 nan 8.250 nan 0.000 0.438 42 Y N 1.102 121.327 120.300 -0.126 0.000 2.536 42 Y HA 0.375 4.925 4.550 0.000 0.000 0.347 42 Y C -0.551 175.295 175.900 -0.090 0.000 1.000 42 Y CA -1.229 56.778 58.100 -0.155 0.000 1.051 42 Y CB 1.243 39.467 38.460 -0.393 0.000 1.259 42 Y HN 0.243 nan 8.280 nan 0.000 0.468 43 L N 2.553 123.860 121.223 0.140 0.000 2.282 43 L HA 0.731 5.071 4.340 0.000 0.000 0.288 43 L C -0.047 176.916 176.870 0.156 0.000 1.033 43 L CA -0.394 54.514 54.840 0.112 0.000 0.807 43 L CB 1.029 43.148 42.059 0.101 0.000 1.209 43 L HN 0.752 nan 8.230 nan 0.000 0.423 44 A N 2.000 124.882 122.820 0.104 0.000 2.340 44 A HA 0.560 4.880 4.320 0.000 0.000 0.331 44 A C -0.986 176.672 177.584 0.123 0.000 1.140 44 A CA -0.549 51.559 52.037 0.119 0.000 0.801 44 A CB 0.430 19.445 19.000 0.026 0.000 1.234 44 A HN 0.748 nan 8.150 nan 0.000 0.469 45 H N 0.804 119.906 119.070 0.054 0.000 2.742 45 H HA 0.461 5.018 4.556 0.000 0.000 0.302 45 H C -1.209 174.142 175.328 0.039 0.000 1.069 45 H CA 0.390 56.464 56.048 0.043 0.000 1.446 45 H CB 0.821 30.607 29.762 0.039 0.000 1.462 45 H HN 0.510 nan 8.280 nan 0.000 0.499 46 D N 6.931 127.094 120.400 -0.395 0.000 2.468 46 D HA 0.168 4.808 4.640 0.000 0.000 0.272 46 D C -2.061 174.064 176.300 -0.291 0.000 1.221 46 D CA -2.066 51.804 54.000 -0.217 0.000 0.860 46 D CB 1.088 41.886 40.800 -0.004 0.000 1.190 46 D HN 0.387 nan 8.370 nan 0.000 0.509 47 P HA -0.091 nan 4.420 nan 0.000 0.225 47 P C 0.592 177.849 177.300 -0.071 0.000 1.148 47 P CA 0.880 63.847 63.100 -0.221 0.000 0.779 47 P CB 0.562 32.220 31.700 -0.070 0.000 0.780 48 E N -0.174 120.003 120.200 -0.039 0.000 2.340 48 E HA -0.012 4.338 4.350 0.000 0.000 0.194 48 E C 0.376 176.964 176.600 -0.020 0.000 0.996 48 E CA -0.086 56.304 56.400 -0.017 0.000 0.869 48 E CB -0.176 29.519 29.700 -0.009 0.000 0.835 48 E HN 0.205 nan 8.360 nan 0.000 0.493 49 E N -0.032 120.168 120.200 -0.001 0.000 3.170 49 E HA -0.302 4.048 4.350 0.000 0.000 0.284 49 E C 1.021 177.616 176.600 -0.010 0.000 0.967 49 E CA 0.976 57.382 56.400 0.010 0.000 0.919 49 E CB -1.131 28.565 29.700 -0.007 0.000 1.469 49 E HN 0.391 nan 8.360 nan 0.000 0.444 50 K N -0.237 120.123 120.400 -0.067 0.000 2.288 50 K HA -0.111 4.209 4.320 0.000 0.000 0.201 50 K C 0.353 176.790 176.600 -0.273 0.000 1.048 50 K CA 1.090 57.249 56.287 -0.214 0.000 0.956 50 K CB -0.097 32.190 32.500 -0.355 0.000 0.746 50 K HN 0.169 nan 8.250 nan 0.000 0.461 51 Y N 4.174 124.460 120.300 -0.024 0.000 2.600 51 Y HA 0.093 4.643 4.550 0.000 0.000 0.351 51 Y C 0.666 176.553 175.900 -0.022 0.000 1.042 51 Y CA -0.991 57.096 58.100 -0.021 0.000 1.333 51 Y CB 0.389 38.836 38.460 -0.021 0.000 1.172 51 Y HN 0.039 nan 8.280 nan 0.000 0.517 52 K N 1.890 122.332 120.400 0.070 0.000 2.386 52 K HA 0.245 4.565 4.320 0.000 0.000 0.249 52 K C -0.266 176.360 176.600 0.043 0.000 1.055 52 K CA -0.762 55.549 56.287 0.040 0.000 0.930 52 K CB 0.539 33.044 32.500 0.010 0.000 1.230 52 K HN 0.493 nan 8.250 nan 0.000 0.507 53 L N 0.142 121.377 121.223 0.020 0.000 2.461 53 L HA 0.200 4.540 4.340 0.000 0.000 0.272 53 L C 1.235 178.110 176.870 0.009 0.000 1.197 53 L CA 2.204 57.049 54.840 0.008 0.000 0.836 53 L CB -0.053 42.008 42.059 0.002 0.000 1.105 53 L HN 1.022 nan 8.230 nan 0.000 0.477 54 G N 2.346 111.144 108.800 -0.003 0.000 2.284 54 G HA2 -0.299 3.661 3.960 0.000 0.000 0.261 54 G HA3 -0.299 3.661 3.960 0.000 0.000 0.261 54 G C 0.179 175.086 174.900 0.011 0.000 0.997 54 G CA 0.353 45.453 45.100 -0.001 0.000 0.621 54 G HN 0.714 nan 8.290 nan 0.000 0.534 55 D N 0.983 121.401 120.400 0.029 0.000 2.434 55 D HA 0.396 5.036 4.640 0.000 0.000 0.252 55 D C 0.797 177.121 176.300 0.041 0.000 1.185 55 D CA 0.038 54.069 54.000 0.052 0.000 0.886 55 D CB 1.321 42.184 40.800 0.105 0.000 1.148 55 D HN 0.248 nan 8.370 nan 0.000 0.483 56 V N 3.806 123.739 119.914 0.032 0.000 2.479 56 V HA 0.268 4.388 4.120 0.000 0.000 0.281 56 V C 0.655 176.764 176.094 0.025 0.000 1.031 56 V CA -0.155 62.155 62.300 0.017 0.000 1.038 56 V CB 0.474 32.305 31.823 0.014 0.000 0.981 56 V HN 0.406 nan 8.190 nan 0.000 0.478 57 V N 2.052 121.960 119.914 -0.011 0.000 3.159 57 V HA 0.711 4.831 4.120 0.000 0.000 0.308 57 V C -0.693 175.358 176.094 -0.071 0.000 1.190 57 V CA -1.042 61.236 62.300 -0.038 0.000 1.037 57 V CB 2.278 34.025 31.823 -0.128 0.000 1.060 57 V HN 0.741 nan 8.190 nan 0.000 0.437 58 E N 1.146 121.300 120.200 -0.076 0.000 2.242 58 E HA 0.749 5.099 4.350 0.000 0.000 0.275 58 E C -1.399 175.142 176.600 -0.098 0.000 1.002 58 E CA -0.621 55.736 56.400 -0.070 0.000 0.841 58 E CB 2.157 31.837 29.700 -0.034 0.000 1.109 58 E HN 0.608 nan 8.360 nan 0.000 0.394 59 I N 1.575 122.097 120.570 -0.079 0.000 3.042 59 I HA 0.498 4.668 4.170 0.000 0.000 0.310 59 I C -0.723 175.423 176.117 0.049 0.000 1.117 59 I CA -0.711 60.563 61.300 -0.044 0.000 1.003 59 I CB 1.881 39.808 38.000 -0.122 0.000 1.228 59 I HN 0.459 nan 8.210 nan 0.000 0.443 60 I N 1.738 122.410 120.570 0.170 0.000 2.722 60 I HA 0.339 4.509 4.170 0.000 0.000 0.295 60 I C -0.490 175.682 176.117 0.092 0.000 1.161 60 I CA -0.563 60.821 61.300 0.139 0.000 1.032 60 I CB 1.871 39.890 38.000 0.031 0.000 1.244 60 I HN 0.738 nan 8.210 nan 0.000 0.421 61 E N 5.376 125.518 120.200 -0.098 0.000 2.415 61 E HA 0.203 4.553 4.350 0.000 0.000 0.260 61 E C -1.225 175.128 176.600 -0.411 0.000 1.016 61 E CA 0.353 56.390 56.400 -0.605 0.000 0.924 61 E CB 0.606 30.115 29.700 -0.318 0.000 0.961 61 E HN 0.613 nan 8.360 nan 0.000 0.459 62 S N 3.560 118.958 115.700 -0.503 0.000 2.720 62 S HA 0.353 4.823 4.470 0.000 0.000 0.287 62 S C -0.710 173.755 174.600 -0.224 0.000 1.168 62 S CA -0.944 57.101 58.200 -0.259 0.000 0.832 62 S CB 1.267 64.372 63.200 -0.159 0.000 1.166 62 S HN 0.639 nan 8.310 nan 0.000 0.493 63 R N 1.402 121.816 120.500 -0.144 0.000 2.638 63 R HA 0.048 4.388 4.340 0.000 0.000 0.268 63 R C -2.614 173.617 176.300 -0.115 0.000 1.006 63 R CA -0.688 55.342 56.100 -0.116 0.000 1.088 63 R CB -0.308 29.936 30.300 -0.092 0.000 0.950 63 R HN 0.202 nan 8.270 nan 0.000 0.419 64 P HA -0.067 nan 4.420 nan 0.000 0.261 64 P C 0.274 177.537 177.300 -0.062 0.000 1.203 64 P CA 0.111 63.172 63.100 -0.064 0.000 0.767 64 P CB 0.325 31.998 31.700 -0.045 0.000 0.785 65 I N 1.126 121.666 120.570 -0.050 0.000 2.429 65 I HA -0.003 4.167 4.170 0.000 0.000 0.247 65 I C 1.339 177.442 176.117 -0.024 0.000 1.099 65 I CA 1.321 62.580 61.300 -0.069 0.000 1.422 65 I CB -1.071 36.891 38.000 -0.063 0.000 1.112 65 I HN 0.358 nan 8.210 nan 0.000 0.430 66 S N -0.489 115.219 115.700 0.012 0.000 2.819 66 S HA 0.341 4.811 4.470 0.000 0.000 0.299 66 S C 0.748 175.366 174.600 0.029 0.000 1.192 66 S CA -0.633 57.581 58.200 0.023 0.000 0.847 66 S CB 2.502 65.727 63.200 0.041 0.000 1.224 66 S HN 0.068 nan 8.310 nan 0.000 0.537 67 K N 0.648 121.066 120.400 0.029 0.000 1.987 67 K HA -0.082 4.238 4.320 0.000 0.000 0.216 67 K C 1.074 177.698 176.600 0.040 0.000 1.051 67 K CA 1.437 57.741 56.287 0.028 0.000 0.942 67 K CB -0.178 32.336 32.500 0.024 0.000 0.722 67 K HN 0.582 nan 8.250 nan 0.000 0.444 68 R N 0.668 121.198 120.500 0.050 0.000 3.301 68 R HA 0.128 4.468 4.340 0.000 0.000 0.286 68 R C -1.410 174.948 176.300 0.096 0.000 1.386 68 R CA -0.190 55.949 56.100 0.064 0.000 1.607 68 R CB 0.156 30.483 30.300 0.044 0.000 1.305 68 R HN 0.048 nan 8.270 nan 0.000 0.637 69 K N 1.984 122.456 120.400 0.120 0.000 2.618 69 K HA 0.155 4.476 4.320 0.000 0.000 0.322 69 K C -1.211 175.480 176.600 0.152 0.000 1.267 69 K CA -0.547 55.839 56.287 0.165 0.000 1.083 69 K CB 0.737 33.314 32.500 0.128 0.000 1.386 69 K HN 0.196 nan 8.250 nan 0.000 0.509 70 R N 2.886 123.525 120.500 0.231 0.000 2.776 70 R HA 0.394 4.734 4.340 0.000 0.000 0.391 70 R C -1.385 174.789 176.300 -0.211 0.000 1.116 70 R CA -0.056 56.052 56.100 0.014 0.000 1.056 70 R CB 0.177 30.437 30.300 -0.067 0.000 1.369 70 R HN 0.311 nan 8.270 nan 0.000 0.590 71 F N -1.156 118.809 119.950 0.025 0.000 2.685 71 F HA 0.601 5.128 4.527 0.000 0.000 0.315 71 F C 0.158 175.970 175.800 0.019 0.000 1.126 71 F CA -0.948 57.050 58.000 -0.003 0.000 0.950 71 F CB 1.833 40.813 39.000 -0.033 0.000 1.360 71 F HN -0.260 nan 8.300 nan 0.000 0.469 72 R N 0.236 120.854 120.500 0.197 0.000 2.774 72 R HA 0.744 5.084 4.340 0.000 0.000 0.272 72 R C -1.675 174.648 176.300 0.038 0.000 1.000 72 R CA -1.181 54.993 56.100 0.123 0.000 0.906 72 R CB 2.290 32.649 30.300 0.099 0.000 1.227 72 R HN 0.319 nan 8.270 nan 0.000 0.468 73 V N 2.177 122.062 119.914 -0.048 0.000 3.003 73 V HA 0.105 4.225 4.120 0.000 0.000 0.305 73 V C 0.726 176.747 176.094 -0.122 0.000 1.078 73 V CA -0.302 61.865 62.300 -0.221 0.000 1.083 73 V CB 1.160 32.646 31.823 -0.563 0.000 1.039 73 V HN 0.616 nan 8.190 nan 0.000 0.481 74 L N 1.856 122.993 121.223 -0.143 0.000 2.614 74 L HA 0.456 4.796 4.340 0.000 0.000 0.185 74 L C 0.533 177.436 176.870 0.056 0.000 1.098 74 L CA 0.973 55.799 54.840 -0.022 0.000 0.852 74 L CB 0.551 42.599 42.059 -0.017 0.000 1.213 74 L HN 1.015 nan 8.230 nan 0.000 0.491 75 R N -0.602 119.929 120.500 0.052 0.000 2.739 75 R HA 0.341 4.682 4.340 0.000 0.000 0.266 75 R C -1.496 174.943 176.300 0.232 0.000 1.044 75 R CA -0.798 55.427 56.100 0.210 0.000 0.885 75 R CB 0.882 31.253 30.300 0.119 0.000 1.260 75 R HN -0.039 nan 8.270 nan 0.000 0.477 76 L N 1.704 123.143 121.223 0.360 0.000 2.464 76 L HA 0.271 4.611 4.340 0.000 0.000 0.264 76 L C -0.053 176.883 176.870 0.110 0.000 1.199 76 L CA 0.395 55.381 54.840 0.243 0.000 0.818 76 L CB 1.604 43.767 42.059 0.174 0.000 1.102 76 L HN 0.698 nan 8.230 nan 0.000 0.473 77 V N 1.097 121.057 119.914 0.076 0.000 3.250 77 V HA 0.287 4.407 4.120 0.000 0.000 0.240 77 V C -0.266 175.849 176.094 0.034 0.000 1.275 77 V CA 0.694 63.020 62.300 0.044 0.000 1.206 77 V CB -0.084 31.756 31.823 0.029 0.000 0.976 77 V HN 0.933 nan 8.190 nan 0.000 0.467 78 E N -1.275 118.946 120.200 0.036 0.000 2.400 78 E HA 0.361 4.711 4.350 0.000 0.000 0.285 78 E C -0.039 176.576 176.600 0.026 0.000 1.005 78 E CA 0.197 56.612 56.400 0.025 0.000 0.816 78 E CB 1.606 31.317 29.700 0.018 0.000 1.220 78 E HN -0.165 nan 8.360 nan 0.000 0.426 79 S N 2.123 117.834 115.700 0.018 0.000 2.315 79 S HA 0.142 4.612 4.470 0.000 0.000 0.211 79 S C 1.148 175.756 174.600 0.013 0.000 1.029 79 S CA 0.868 59.077 58.200 0.016 0.000 0.956 79 S CB -0.684 62.520 63.200 0.006 0.000 0.918 79 S HN 0.692 nan 8.310 nan 0.000 0.470 80 G N 1.843 110.648 108.800 0.009 0.000 2.363 80 G HA2 0.287 4.247 3.960 0.000 0.000 0.285 80 G HA3 0.287 4.247 3.960 0.000 0.000 0.285 80 G C 0.088 174.993 174.900 0.009 0.000 1.084 80 G CA -0.172 44.933 45.100 0.007 0.000 1.216 80 G HN 0.418 nan 8.290 nan 0.000 0.429 81 R N 2.920 123.425 120.500 0.009 0.000 2.481 81 R HA 0.045 4.385 4.340 0.000 0.000 0.396 81 R C 1.033 177.338 176.300 0.009 0.000 0.950 81 R CA -0.502 55.604 56.100 0.009 0.000 1.095 81 R CB 0.079 30.385 30.300 0.009 0.000 1.472 81 R HN 0.487 nan 8.270 nan 0.000 0.628 82 M N 0.784 120.389 119.600 0.009 0.000 2.296 82 M HA -0.097 4.383 4.480 0.000 0.000 0.265 82 M C 1.618 177.928 176.300 0.015 0.000 1.064 82 M CA 1.440 56.746 55.300 0.012 0.000 1.109 82 M CB -0.709 31.897 32.600 0.010 0.000 1.396 82 M HN 0.158 nan 8.290 nan 0.000 0.430 83 D N 0.588 120.996 120.400 0.013 0.000 2.149 83 D HA -0.197 4.443 4.640 0.000 0.000 0.198 83 D C 2.023 178.335 176.300 0.020 0.000 0.990 83 D CA 1.257 55.266 54.000 0.014 0.000 0.839 83 D CB -0.781 40.025 40.800 0.010 0.000 0.948 83 D HN 0.369 nan 8.370 nan 0.000 0.460 84 L N 0.500 121.736 121.223 0.021 0.000 2.109 84 L HA -0.103 4.237 4.340 0.000 0.000 0.207 84 L C 2.893 179.791 176.870 0.046 0.000 1.086 84 L CA 0.495 55.352 54.840 0.029 0.000 0.760 84 L CB -0.352 41.719 42.059 0.020 0.000 0.910 84 L HN -0.067 nan 8.230 nan 0.000 0.437 85 V N -0.209 119.726 119.914 0.036 0.000 2.392 85 V HA -0.241 3.879 4.120 0.000 0.000 0.249 85 V C 2.564 178.715 176.094 0.095 0.000 1.059 85 V CA 1.537 63.868 62.300 0.051 0.000 1.051 85 V CB -0.526 31.312 31.823 0.024 0.000 0.658 85 V HN 0.438 nan 8.190 nan 0.000 0.455 86 E N 0.330 120.565 120.200 0.058 0.000 2.038 86 E HA -0.217 4.133 4.350 0.000 0.000 0.195 86 E C 2.266 178.891 176.600 0.042 0.000 1.000 86 E CA 1.124 57.549 56.400 0.043 0.000 0.803 86 E CB -0.410 29.302 29.700 0.020 0.000 0.750 86 E HN 0.496 nan 8.360 nan 0.000 0.448 87 K N 0.408 120.834 120.400 0.043 0.000 2.127 87 K HA -0.201 4.119 4.320 0.000 0.000 0.208 87 K C 2.154 178.774 176.600 0.034 0.000 1.047 87 K CA 1.155 57.458 56.287 0.027 0.000 0.927 87 K CB -0.693 31.829 32.500 0.036 0.000 0.716 87 K HN 0.314 nan 8.250 nan 0.000 0.450 88 Y N 1.255 121.534 120.300 -0.035 0.000 2.206 88 Y HA -0.056 4.494 4.550 0.000 0.000 0.292 88 Y C 2.107 177.973 175.900 -0.058 0.000 1.123 88 Y CA 1.101 59.178 58.100 -0.038 0.000 1.142 88 Y CB -0.189 38.261 38.460 -0.017 0.000 1.006 88 Y HN -0.124 nan 8.280 nan 0.000 0.518 89 L N -0.217 121.072 121.223 0.110 0.000 2.141 89 L HA -0.221 4.120 4.340 0.000 0.000 0.209 89 L C 2.134 178.936 176.870 -0.113 0.000 1.094 89 L CA 0.587 55.434 54.840 0.012 0.000 0.763 89 L CB -0.509 41.598 42.059 0.080 0.000 0.908 89 L HN 0.318 nan 8.230 nan 0.000 0.437 90 I N -0.177 120.331 120.570 -0.104 0.000 2.252 90 I HA -0.238 3.933 4.170 0.000 0.000 0.245 90 I C 2.642 178.618 176.117 -0.234 0.000 1.102 90 I CA 1.312 62.535 61.300 -0.129 0.000 1.385 90 I CB -1.071 36.877 38.000 -0.085 0.000 1.064 90 I HN 0.299 nan 8.210 nan 0.000 0.414 91 R N 0.559 120.871 120.500 -0.314 0.000 2.120 91 R HA -0.142 4.198 4.340 0.000 0.000 0.234 91 R C 2.421 178.222 176.300 -0.831 0.000 1.123 91 R CA 1.059 56.855 56.100 -0.507 0.000 0.975 91 R CB 0.078 30.106 30.300 -0.454 0.000 0.866 91 R HN 0.210 nan 8.270 nan 0.000 0.446 92 R N 0.386 120.517 120.500 -0.614 0.000 2.075 92 R HA -0.093 4.247 4.340 0.000 0.000 0.232 92 R C 2.168 178.299 176.300 -0.283 0.000 1.126 92 R CA 1.389 57.210 56.100 -0.465 0.000 0.963 92 R CB -0.590 29.543 30.300 -0.278 0.000 0.858 92 R HN 0.457 nan 8.270 nan 0.000 0.435 93 Q N 0.462 120.135 119.800 -0.213 0.000 2.181 93 Q HA -0.111 4.229 4.340 0.000 0.000 0.205 93 Q C 1.531 177.467 176.000 -0.107 0.000 0.980 93 Q CA 1.204 56.937 55.803 -0.116 0.000 0.862 93 Q CB -0.111 28.574 28.738 -0.089 0.000 0.905 93 Q HN 0.303 nan 8.270 nan 0.000 0.429 94 N N -0.199 118.389 118.700 -0.186 0.000 2.331 94 N HA -0.103 4.637 4.740 0.000 0.000 0.180 94 N C 1.280 176.790 175.510 0.000 0.000 1.019 94 N CA 0.979 53.959 53.050 -0.118 0.000 0.881 94 N CB -0.225 38.168 38.487 -0.157 0.000 0.972 94 N HN 0.433 nan 8.380 nan 0.000 0.435 95 Y N 1.002 121.272 120.300 -0.050 0.000 2.274 95 Y HA -0.152 4.399 4.550 0.000 0.000 0.290 95 Y C 2.590 178.471 175.900 -0.032 0.000 1.145 95 Y CA 0.476 58.550 58.100 -0.043 0.000 1.203 95 Y CB 0.087 38.515 38.460 -0.055 0.000 0.984 95 Y HN 0.136 nan 8.280 nan 0.000 0.533 96 Q N 0.940 120.812 119.800 0.119 0.000 2.224 96 Q HA -0.144 4.196 4.340 0.000 0.000 0.203 96 Q C 1.397 177.423 176.000 0.042 0.000 0.970 96 Q CA 1.624 57.464 55.803 0.062 0.000 0.865 96 Q CB -0.113 28.644 28.738 0.032 0.000 0.922 96 Q HN 0.426 nan 8.270 nan 0.000 0.445 97 S N -0.876 114.848 115.700 0.039 0.000 2.552 97 S HA 0.289 4.759 4.470 0.000 0.000 0.246 97 S C 1.167 175.786 174.600 0.031 0.000 1.019 97 S CA -0.441 57.773 58.200 0.025 0.000 1.045 97 S CB 0.126 63.331 63.200 0.009 0.000 0.784 97 S HN 0.333 nan 8.310 nan 0.000 0.453 98 L N 0.410 121.659 121.223 0.044 0.000 2.730 98 L HA 0.220 4.560 4.340 0.000 0.000 0.236 98 L C 1.607 178.489 176.870 0.019 0.000 1.061 98 L CA 0.255 55.118 54.840 0.038 0.000 0.898 98 L CB -0.390 41.706 42.059 0.061 0.000 1.270 98 L HN 0.424 nan 8.230 nan 0.000 0.500 99 S N 0.374 116.084 115.700 0.017 0.000 2.502 99 S HA 0.287 4.758 4.470 0.000 0.000 0.251 99 S C 0.167 174.770 174.600 0.005 0.000 1.254 99 S CA -0.419 57.784 58.200 0.005 0.000 0.989 99 S CB 0.533 63.734 63.200 0.002 0.000 1.015 99 S HN -0.006 nan 8.310 nan 0.000 0.529 100 K N 0.000 120.401 120.400 0.002 0.000 2.780 100 K HA 0.000 4.320 4.320 0.000 0.000 0.191 100 K CA 0.000 56.288 56.287 0.002 0.000 0.838 100 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 100 K HN 0.000 nan 8.250 nan 0.000 0.543