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 1lyq_1_A DATA FIRST_RESID 1 DATA SEQUENCE AHPELKSSVP QADSAVAAPE KIQLNFSENL TVKFSGAKLT MTGMKXXXSH DATA SEQUENCE SPMPVAAKVA PGADPKSMVI IPREPLPAGT YRVDWRAVSS DTHPITGNYT DATA SEQUENCE FTVK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.532 177.584 -0.087 0.000 1.274 1 A CA 0.000 51.972 52.037 -0.109 0.000 0.836 1 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 2 H N 2.396 121.494 119.070 0.047 0.000 2.803 2 H HA 0.260 4.795 4.556 -0.035 0.000 0.330 2 H C -2.470 172.912 175.328 0.089 0.000 1.057 2 H CA -0.840 55.250 56.048 0.070 0.000 1.458 2 H CB 0.763 30.581 29.762 0.094 0.000 1.470 2 H HN 0.316 nan 8.280 nan 0.000 0.560 3 P HA 0.132 nan 4.420 nan 0.000 0.274 3 P C -0.173 177.318 177.300 0.318 0.000 1.470 3 P CA -0.230 62.972 63.100 0.170 0.000 1.001 3 P CB 0.387 32.052 31.700 -0.059 0.000 1.332 4 E N 1.520 121.896 120.200 0.293 0.000 2.349 4 E HA 0.264 4.594 4.350 -0.034 0.000 0.262 4 E C -0.213 176.455 176.600 0.113 0.000 1.088 4 E CA -1.030 55.537 56.400 0.278 0.000 0.899 4 E CB 0.784 30.600 29.700 0.195 0.000 1.044 4 E HN 0.232 nan 8.360 nan 0.000 0.420 5 L N 2.779 123.916 121.223 -0.144 0.000 2.361 5 L HA 0.022 4.342 4.340 -0.034 0.000 0.278 5 L C 0.672 177.347 176.870 -0.325 0.000 1.113 5 L CA 0.319 54.814 54.840 -0.575 0.000 0.849 5 L CB 0.372 41.998 42.059 -0.721 0.000 1.155 5 L HN 0.362 nan 8.230 nan 0.000 0.452 6 K N 2.150 122.332 120.400 -0.362 0.000 2.202 6 K HA 0.257 4.557 4.320 -0.034 0.000 0.201 6 K C 0.365 176.820 176.600 -0.242 0.000 1.051 6 K CA 0.969 57.124 56.287 -0.219 0.000 0.977 6 K CB -0.051 32.353 32.500 -0.159 0.000 0.792 6 K HN 0.789 nan 8.250 nan 0.000 0.469 7 S N -1.145 114.354 115.700 -0.336 0.000 2.636 7 S HA 0.596 5.046 4.470 -0.034 0.000 0.266 7 S C -1.039 173.327 174.600 -0.391 0.000 1.147 7 S CA -0.619 57.396 58.200 -0.309 0.000 0.815 7 S CB 1.576 64.647 63.200 -0.215 0.000 1.119 7 S HN 0.131 nan 8.310 nan 0.000 0.470 8 S N -0.584 114.904 115.700 -0.353 0.000 2.565 8 S HA 0.798 5.247 4.470 -0.034 0.000 0.269 8 S C -1.631 172.817 174.600 -0.253 0.000 1.153 8 S CA -0.557 57.442 58.200 -0.334 0.000 0.835 8 S CB 1.262 64.181 63.200 -0.467 0.000 1.122 8 S HN 2.026 nan 8.310 nan 0.000 0.462 9 V N 2.188 121.977 119.914 -0.208 0.000 2.482 9 V HA 0.646 4.746 4.120 -0.034 0.000 0.295 9 V C -2.921 173.018 176.094 -0.259 0.000 1.026 9 V CA -2.107 60.071 62.300 -0.204 0.000 0.856 9 V CB 1.807 33.537 31.823 -0.154 0.000 1.001 9 V HN 0.858 nan 8.190 nan 0.000 0.424 10 P HA 0.160 nan 4.420 nan 0.000 0.272 10 P C -0.849 176.286 177.300 -0.274 0.000 1.223 10 P CA 0.078 62.952 63.100 -0.376 0.000 0.784 10 P CB 0.418 31.740 31.700 -0.631 0.000 0.923 11 Q N 1.714 121.407 119.800 -0.177 0.000 2.421 11 Q HA 0.361 4.681 4.340 -0.034 0.000 0.255 11 Q C -0.243 175.715 176.000 -0.069 0.000 1.013 11 Q CA -0.599 55.106 55.803 -0.164 0.000 0.895 11 Q CB 0.409 29.078 28.738 -0.116 0.000 1.271 11 Q HN 0.535 nan 8.270 nan 0.000 0.460 12 A N 3.404 126.139 122.820 -0.142 0.000 2.540 12 A HA 0.005 4.305 4.320 -0.034 0.000 0.239 12 A C 0.071 177.725 177.584 0.117 0.000 1.061 12 A CA 0.585 52.663 52.037 0.069 0.000 0.758 12 A CB 0.034 19.009 19.000 -0.042 0.000 0.991 12 A HN 1.039 nan 8.150 nan 0.000 0.502 13 D N -0.180 120.344 120.400 0.208 0.000 3.077 13 D HA -0.165 4.455 4.640 -0.034 0.000 0.212 13 D C 0.442 176.819 176.300 0.128 0.000 1.125 13 D CA 1.602 55.693 54.000 0.151 0.000 0.970 13 D CB -2.006 38.852 40.800 0.096 0.000 1.110 13 D HN 0.960 nan 8.370 nan 0.000 0.419 14 S N -0.871 114.919 115.700 0.149 0.000 2.672 14 S HA 0.734 5.184 4.470 -0.034 0.000 0.276 14 S C 0.057 174.755 174.600 0.162 0.000 1.207 14 S CA -0.161 58.105 58.200 0.110 0.000 1.002 14 S CB 2.771 66.004 63.200 0.055 0.000 0.998 14 S HN 0.474 nan 8.310 nan 0.000 0.542 15 A N 1.119 124.010 122.820 0.118 0.000 2.311 15 A HA 0.722 5.021 4.320 -0.034 0.000 0.306 15 A C -0.642 177.003 177.584 0.103 0.000 1.189 15 A CA -0.781 51.336 52.037 0.133 0.000 0.791 15 A CB 0.899 19.957 19.000 0.096 0.000 1.172 15 A HN 1.131 nan 8.150 nan 0.000 0.481 16 V N 2.158 122.149 119.914 0.128 0.000 2.960 16 V HA 0.847 4.946 4.120 -0.034 0.000 0.315 16 V C 0.214 176.354 176.094 0.076 0.000 1.087 16 V CA -0.270 62.074 62.300 0.073 0.000 0.982 16 V CB 2.004 33.841 31.823 0.025 0.000 1.039 16 V HN 1.440 nan 8.190 nan 0.000 0.437 17 A N 4.870 127.715 122.820 0.042 0.000 2.309 17 A HA 0.737 5.037 4.320 -0.034 0.000 0.290 17 A C 0.775 178.374 177.584 0.026 0.000 1.206 17 A CA 0.159 52.219 52.037 0.037 0.000 0.850 17 A CB 0.074 19.088 19.000 0.024 0.000 1.118 17 A HN 2.573 nan 8.150 nan 0.000 0.523 18 A N 4.257 127.098 122.820 0.035 0.000 1.938 18 A HA -0.085 4.215 4.320 -0.034 0.000 0.256 18 A C -1.227 176.357 177.584 -0.000 0.000 1.315 18 A CA 0.679 52.728 52.037 0.020 0.000 0.744 18 A CB -1.496 17.513 19.000 0.015 0.000 1.186 18 A HN 0.683 nan 8.150 nan 0.000 0.294 19 P HA 0.053 nan 4.420 nan 0.000 0.205 19 P C 1.059 178.334 177.300 -0.042 0.000 1.203 19 P CA 1.223 64.296 63.100 -0.044 0.000 0.926 19 P CB 0.067 31.734 31.700 -0.055 0.000 0.767 20 E N -2.924 117.255 120.200 -0.035 0.000 3.799 20 E HA -0.211 4.118 4.350 -0.034 0.000 0.320 20 E C -0.104 176.479 176.600 -0.028 0.000 0.760 20 E CA 1.245 57.630 56.400 -0.025 0.000 1.153 20 E CB -1.268 28.423 29.700 -0.016 0.000 1.589 20 E HN 0.049 nan 8.360 nan 0.000 0.448 21 K N 0.608 120.980 120.400 -0.046 0.000 2.535 21 K HA 0.475 4.774 4.320 -0.034 0.000 0.251 21 K C -1.376 175.176 176.600 -0.079 0.000 0.942 21 K CA -0.777 55.481 56.287 -0.049 0.000 0.798 21 K CB 1.021 33.490 32.500 -0.051 0.000 1.267 21 K HN 0.100 nan 8.250 nan 0.000 0.434 22 I N 3.080 123.619 120.570 -0.052 0.000 2.512 22 I HA 0.337 4.487 4.170 -0.034 0.000 0.287 22 I C -0.522 175.578 176.117 -0.028 0.000 1.069 22 I CA -0.543 60.719 61.300 -0.063 0.000 1.056 22 I CB 1.945 39.946 38.000 0.002 0.000 1.229 22 I HN 0.582 nan 8.210 nan 0.000 0.429 23 Q N 5.249 125.014 119.800 -0.058 0.000 2.340 23 Q HA 0.682 5.002 4.340 -0.034 0.000 0.268 23 Q C -1.969 173.975 176.000 -0.093 0.000 1.031 23 Q CA -0.731 55.041 55.803 -0.051 0.000 0.804 23 Q CB 2.500 31.198 28.738 -0.066 0.000 1.286 23 Q HN 0.493 nan 8.270 nan 0.000 0.448 24 L N 3.594 124.759 121.223 -0.096 0.000 2.313 24 L HA 0.488 4.808 4.340 -0.034 0.000 0.283 24 L C -0.738 175.893 176.870 -0.398 0.000 1.013 24 L CA -0.424 54.236 54.840 -0.299 0.000 0.816 24 L CB 1.572 43.473 42.059 -0.263 0.000 1.236 24 L HN 0.561 nan 8.230 nan 0.000 0.419 25 N N 3.278 121.648 118.700 -0.550 0.000 2.392 25 N HA 0.525 5.245 4.740 -0.034 0.000 0.283 25 N C -0.953 174.190 175.510 -0.610 0.000 1.003 25 N CA -0.278 52.539 53.050 -0.390 0.000 0.892 25 N CB 1.688 40.029 38.487 -0.242 0.000 1.193 25 N HN 0.233 nan 8.380 nan 0.000 0.487 26 F N -0.086 119.777 119.950 -0.146 0.000 2.497 26 F HA 0.241 4.750 4.527 -0.030 0.000 0.331 26 F C 2.002 177.751 175.800 -0.085 0.000 1.060 26 F CA -0.743 57.169 58.000 -0.147 0.000 0.989 26 F CB 1.145 40.065 39.000 -0.132 0.000 1.245 26 F HN 0.427 nan 8.300 nan 0.000 0.486 27 S N -1.336 114.445 115.700 0.135 0.000 2.461 27 S HA 0.100 4.550 4.470 -0.034 0.000 0.228 27 S C 0.208 174.856 174.600 0.079 0.000 1.005 27 S CA 0.504 58.748 58.200 0.074 0.000 0.942 27 S CB -0.181 63.062 63.200 0.071 0.000 0.776 27 S HN 0.568 nan 8.310 nan 0.000 0.514 28 E N 1.102 121.366 120.200 0.107 0.000 2.410 28 E HA 0.420 4.750 4.350 -0.034 0.000 0.269 28 E C -1.051 175.582 176.600 0.055 0.000 0.937 28 E CA -0.897 55.542 56.400 0.065 0.000 0.793 28 E CB 0.647 30.380 29.700 0.055 0.000 1.314 28 E HN 0.178 nan 8.360 nan 0.000 0.447 29 N N 1.200 119.916 118.700 0.026 0.000 2.441 29 N HA 0.201 4.921 4.740 -0.034 0.000 0.251 29 N C 0.025 175.525 175.510 -0.017 0.000 1.242 29 N CA 0.266 53.322 53.050 0.011 0.000 0.898 29 N CB 0.512 39.002 38.487 0.005 0.000 1.100 29 N HN 0.354 nan 8.380 nan 0.000 0.443 30 L N -1.972 119.228 121.223 -0.039 0.000 2.376 30 L HA 0.660 4.980 4.340 -0.034 0.000 0.258 30 L C -0.343 176.508 176.870 -0.032 0.000 1.013 30 L CA -0.989 53.805 54.840 -0.077 0.000 0.822 30 L CB 2.065 43.984 42.059 -0.234 0.000 1.388 30 L HN 0.375 nan 8.230 nan 0.000 0.413 31 T N -0.369 114.188 114.554 0.006 0.000 2.910 31 T HA 0.311 4.641 4.350 -0.034 0.000 0.323 31 T C 1.295 176.009 174.700 0.024 0.000 1.091 31 T CA -0.145 61.985 62.100 0.049 0.000 0.960 31 T CB 0.807 69.776 68.868 0.169 0.000 1.024 31 T HN 0.742 nan 8.240 nan 0.000 0.509 32 V N 1.763 121.664 119.914 -0.021 0.000 2.392 32 V HA -0.277 3.823 4.120 -0.034 0.000 0.249 32 V C 2.499 178.559 176.094 -0.058 0.000 1.059 32 V CA 1.710 63.992 62.300 -0.029 0.000 1.051 32 V CB -1.075 30.737 31.823 -0.017 0.000 0.658 32 V HN 0.909 nan 8.190 nan 0.000 0.455 33 K N 0.160 120.471 120.400 -0.148 0.000 2.209 33 K HA -0.102 4.198 4.320 -0.034 0.000 0.204 33 K C 1.743 178.120 176.600 -0.372 0.000 1.048 33 K CA 2.122 58.233 56.287 -0.294 0.000 0.940 33 K CB -0.586 31.647 32.500 -0.445 0.000 0.729 33 K HN 0.528 nan 8.250 nan 0.000 0.451 34 F N 1.444 121.394 119.950 -0.001 0.000 2.727 34 F HA 0.224 4.730 4.527 -0.034 0.000 0.302 34 F C 0.715 176.521 175.800 0.010 0.000 1.097 34 F CA -0.769 57.234 58.000 0.004 0.000 1.330 34 F CB 0.694 39.691 39.000 -0.004 0.000 1.084 34 F HN -0.086 nan 8.300 nan 0.000 0.578 35 S N -0.804 114.971 115.700 0.126 0.000 2.745 35 S HA 0.876 5.326 4.470 -0.034 0.000 0.292 35 S C 0.198 174.854 174.600 0.094 0.000 1.127 35 S CA -0.390 57.869 58.200 0.097 0.000 1.007 35 S CB 1.567 64.782 63.200 0.027 0.000 1.165 35 S HN 0.235 nan 8.310 nan 0.000 0.544 36 G N -1.016 107.859 108.800 0.125 0.000 2.523 36 G HA2 0.659 4.599 3.960 -0.034 0.000 0.291 36 G HA3 0.659 4.599 3.960 -0.034 0.000 0.291 36 G C -1.972 173.039 174.900 0.186 0.000 1.450 36 G CA -0.008 45.167 45.100 0.126 0.000 0.790 36 G HN 0.970 nan 8.290 nan 0.000 0.496 37 A N -0.099 122.818 122.820 0.162 0.000 2.604 37 A HA 0.924 5.224 4.320 -0.034 0.000 0.295 37 A C -1.180 176.481 177.584 0.129 0.000 1.067 37 A CA -0.585 51.569 52.037 0.195 0.000 0.683 37 A CB 2.425 21.572 19.000 0.245 0.000 1.281 37 A HN 1.340 nan 8.150 nan 0.000 0.407 38 K N 0.300 120.770 120.400 0.116 0.000 2.469 38 K HA 0.774 5.074 4.320 -0.034 0.000 0.254 38 K C -2.202 174.447 176.600 0.081 0.000 0.939 38 K CA -0.497 55.839 56.287 0.081 0.000 0.812 38 K CB 1.715 34.248 32.500 0.054 0.000 1.301 38 K HN 0.921 nan 8.250 nan 0.000 0.433 39 L N 2.230 123.504 121.223 0.084 0.000 2.356 39 L HA 0.660 4.980 4.340 -0.034 0.000 0.277 39 L C -1.366 175.571 176.870 0.111 0.000 0.996 39 L CA 0.261 55.164 54.840 0.106 0.000 0.822 39 L CB 2.125 44.260 42.059 0.125 0.000 1.256 39 L HN 0.769 nan 8.230 nan 0.000 0.413 40 T N 5.427 120.040 114.554 0.098 0.000 2.861 40 T HA 0.434 4.764 4.350 -0.034 0.000 0.287 40 T C -0.430 174.271 174.700 0.001 0.000 1.003 40 T CA -0.387 61.746 62.100 0.056 0.000 0.977 40 T CB 1.525 70.394 68.868 0.001 0.000 0.996 40 T HN 0.688 nan 8.240 nan 0.000 0.448 41 M N 3.577 123.129 119.600 -0.081 0.000 2.108 41 M HA 0.239 4.699 4.480 -0.034 0.000 0.347 41 M C 0.984 177.170 176.300 -0.191 0.000 1.326 41 M CA -0.120 54.926 55.300 -0.423 0.000 1.126 41 M CB 0.428 32.818 32.600 -0.350 0.000 1.606 41 M HN 0.863 nan 8.290 nan 0.000 0.462 42 T N 0.375 114.760 114.554 -0.281 0.000 3.014 42 T HA 0.359 4.689 4.350 -0.034 0.000 0.250 42 T C 0.705 175.177 174.700 -0.381 0.000 1.060 42 T CA 0.272 62.231 62.100 -0.234 0.000 1.040 42 T CB 0.209 68.949 68.868 -0.213 0.000 0.971 42 T HN 0.749 nan 8.240 nan 0.000 0.497 43 G N 1.364 110.018 108.800 -0.244 0.000 2.919 43 G HA2 0.503 4.443 3.960 -0.034 0.000 0.303 43 G HA3 0.503 4.443 3.960 -0.034 0.000 0.303 43 G C -0.633 174.273 174.900 0.010 0.000 1.611 43 G CA -0.775 44.232 45.100 -0.156 0.000 0.876 43 G HN 0.353 nan 8.290 nan 0.000 0.481 44 M N 1.883 121.640 119.600 0.262 0.000 2.248 44 M HA 0.234 4.694 4.480 -0.034 0.000 0.345 44 M C 1.005 177.323 176.300 0.029 0.000 1.243 44 M CA 0.109 55.432 55.300 0.037 0.000 1.090 44 M CB 0.738 33.307 32.600 -0.052 0.000 1.683 44 M HN 0.433 nan 8.290 nan 0.000 0.450 50 H N -0.949 118.094 119.070 -0.046 0.000 2.977 50 H HA 0.824 5.360 4.556 -0.034 0.000 0.350 50 H C -0.634 174.664 175.328 -0.049 0.000 1.238 50 H CA -0.931 55.090 56.048 -0.045 0.000 1.124 50 H CB 0.417 30.149 29.762 -0.049 0.000 1.866 50 H HN 0.349 nan 8.280 nan 0.000 0.550 51 S N 2.773 118.585 115.700 0.186 0.000 2.564 51 S HA 0.193 4.643 4.470 -0.034 0.000 0.278 51 S C -2.245 172.481 174.600 0.209 0.000 1.333 51 S CA -0.840 57.425 58.200 0.108 0.000 1.048 51 S CB 0.208 63.445 63.200 0.062 0.000 0.900 51 S HN 0.605 nan 8.310 nan 0.000 0.505 52 P HA 0.070 nan 4.420 nan 0.000 0.266 52 P C -0.989 176.349 177.300 0.063 0.000 1.195 52 P CA 0.065 63.199 63.100 0.056 0.000 0.768 52 P CB 0.364 32.056 31.700 -0.013 0.000 0.838 53 M N 4.371 124.002 119.600 0.052 0.000 2.167 53 M HA 0.336 4.796 4.480 -0.034 0.000 0.333 53 M C -2.352 173.961 176.300 0.021 0.000 1.030 53 M CA -2.655 52.654 55.300 0.015 0.000 0.963 53 M CB 1.772 34.356 32.600 -0.027 0.000 1.589 53 M HN 0.153 nan 8.290 nan 0.000 0.431 54 P HA 0.215 nan 4.420 nan 0.000 0.271 54 P C -0.672 176.660 177.300 0.052 0.000 1.216 54 P CA -0.240 62.882 63.100 0.036 0.000 0.771 54 P CB 0.987 32.702 31.700 0.026 0.000 0.864 55 V N 3.182 123.141 119.914 0.076 0.000 2.427 55 V HA 0.414 4.514 4.120 -0.034 0.000 0.286 55 V C 0.821 176.953 176.094 0.064 0.000 1.034 55 V CA -0.897 61.457 62.300 0.089 0.000 0.893 55 V CB 1.148 33.053 31.823 0.137 0.000 0.982 55 V HN 0.698 nan 8.190 nan 0.000 0.452 56 A N 4.183 127.033 122.820 0.051 0.000 2.491 56 A HA 0.722 5.021 4.320 -0.034 0.000 0.261 56 A C 0.371 177.979 177.584 0.040 0.000 1.101 56 A CA 0.539 52.599 52.037 0.039 0.000 0.772 56 A CB -0.159 18.859 19.000 0.031 0.000 1.043 56 A HN 1.580 nan 8.150 nan 0.000 0.501 57 A N 3.379 126.222 122.820 0.039 0.000 2.604 57 A HA 0.689 4.989 4.320 -0.034 0.000 0.295 57 A C -0.614 176.991 177.584 0.036 0.000 1.067 57 A CA -0.919 51.141 52.037 0.039 0.000 0.683 57 A CB 1.097 20.127 19.000 0.050 0.000 1.281 57 A HN 0.897 nan 8.150 nan 0.000 0.407 58 K N 0.598 121.016 120.400 0.031 0.000 2.123 58 K HA 0.793 5.093 4.320 -0.034 0.000 0.259 58 K C -1.054 175.567 176.600 0.035 0.000 0.960 58 K CA -0.757 55.547 56.287 0.028 0.000 0.872 58 K CB 2.061 34.572 32.500 0.019 0.000 1.079 58 K HN 0.272 nan 8.250 nan 0.000 0.440 59 V N 0.931 120.866 119.914 0.035 0.000 2.540 59 V HA 0.744 4.844 4.120 -0.034 0.000 0.302 59 V C -0.686 175.426 176.094 0.031 0.000 1.035 59 V CA -0.564 61.763 62.300 0.046 0.000 0.873 59 V CB 1.213 33.072 31.823 0.061 0.000 0.992 59 V HN 1.060 nan 8.190 nan 0.000 0.428 60 A N 6.250 129.090 122.820 0.033 0.000 2.602 60 A HA 0.980 5.280 4.320 -0.034 0.000 0.290 60 A C -3.231 174.369 177.584 0.026 0.000 1.114 60 A CA -1.641 50.407 52.037 0.019 0.000 0.683 60 A CB 2.037 21.043 19.000 0.011 0.000 1.281 60 A HN 0.571 nan 8.150 nan 0.000 0.416 61 P HA 0.358 nan 4.420 nan 0.000 0.271 61 P C 0.363 177.675 177.300 0.021 0.000 1.216 61 P CA 0.456 63.569 63.100 0.020 0.000 0.771 61 P CB 0.882 32.585 31.700 0.005 0.000 0.864 62 G N 1.546 110.364 108.800 0.029 0.000 2.580 62 G HA2 0.359 4.299 3.960 -0.034 0.000 0.278 62 G HA3 0.359 4.299 3.960 -0.034 0.000 0.278 62 G C 1.106 176.012 174.900 0.009 0.000 1.212 62 G CA -0.044 45.066 45.100 0.017 0.000 0.939 62 G HN 0.446 nan 8.290 nan 0.000 0.513 63 A N -0.504 122.317 122.820 0.001 0.000 1.902 63 A HA 0.018 4.318 4.320 -0.034 0.000 0.217 63 A C 1.076 178.659 177.584 -0.000 0.000 1.181 63 A CA 1.125 53.161 52.037 -0.002 0.000 0.623 63 A CB -0.419 18.577 19.000 -0.006 0.000 0.818 63 A HN 0.615 nan 8.150 nan 0.000 0.443 64 D N 0.546 120.945 120.400 -0.001 0.000 2.345 64 D HA 0.345 4.965 4.640 -0.034 0.000 0.247 64 D C -2.533 173.774 176.300 0.011 0.000 1.108 64 D CA -1.138 52.862 54.000 -0.001 0.000 0.894 64 D CB 0.206 41.001 40.800 -0.010 0.000 1.203 64 D HN 0.063 nan 8.370 nan 0.000 0.430 65 P HA -0.018 nan 4.420 nan 0.000 0.267 65 P C -0.053 177.268 177.300 0.035 0.000 1.200 65 P CA 0.175 63.286 63.100 0.018 0.000 0.772 65 P CB 0.423 32.130 31.700 0.012 0.000 0.855 66 K N -1.627 118.806 120.400 0.055 0.000 3.391 66 K HA -0.118 4.182 4.320 -0.034 0.000 0.307 66 K C -0.051 176.663 176.600 0.190 0.000 1.304 66 K CA 0.877 57.230 56.287 0.110 0.000 0.904 66 K CB -2.170 30.387 32.500 0.093 0.000 1.293 66 K HN 0.689 nan 8.250 nan 0.000 0.470 67 S N -0.122 115.657 115.700 0.131 0.000 2.566 67 S HA 0.817 5.267 4.470 -0.034 0.000 0.298 67 S C -0.253 174.435 174.600 0.146 0.000 1.083 67 S CA -1.041 57.240 58.200 0.135 0.000 0.978 67 S CB 2.424 65.648 63.200 0.039 0.000 1.073 67 S HN 0.200 nan 8.310 nan 0.000 0.491 68 M N 2.625 122.332 119.600 0.179 0.000 2.457 68 M HA 0.493 4.953 4.480 -0.034 0.000 0.300 68 M C -1.140 175.221 176.300 0.100 0.000 1.141 68 M CA -0.855 54.535 55.300 0.151 0.000 0.901 68 M CB 2.354 35.097 32.600 0.239 0.000 1.687 68 M HN 0.805 nan 8.290 nan 0.000 0.449 69 V N 0.880 120.835 119.914 0.070 0.000 2.815 69 V HA 0.723 4.822 4.120 -0.034 0.000 0.314 69 V C -0.728 175.402 176.094 0.059 0.000 1.064 69 V CA -0.732 61.597 62.300 0.048 0.000 0.952 69 V CB 2.130 33.966 31.823 0.022 0.000 1.020 69 V HN 0.806 nan 8.190 nan 0.000 0.439 70 I N 3.573 124.176 120.570 0.055 0.000 2.410 70 I HA 0.489 4.638 4.170 -0.034 0.000 0.286 70 I C -1.247 174.892 176.117 0.037 0.000 1.009 70 I CA -0.383 60.954 61.300 0.061 0.000 1.111 70 I CB 1.818 39.870 38.000 0.086 0.000 1.262 70 I HN 0.485 nan 8.210 nan 0.000 0.443 71 I N 8.860 129.448 120.570 0.031 0.000 2.359 71 I HA 0.375 4.524 4.170 -0.034 0.000 0.284 71 I C -2.336 173.793 176.117 0.020 0.000 1.018 71 I CA -2.087 59.224 61.300 0.018 0.000 1.173 71 I CB 1.057 39.065 38.000 0.013 0.000 1.326 71 I HN 0.241 nan 8.210 nan 0.000 0.462 72 P HA 0.191 nan 4.420 nan 0.000 0.271 72 P C 0.705 178.015 177.300 0.017 0.000 1.218 72 P CA -0.419 62.693 63.100 0.019 0.000 0.780 72 P CB 0.824 32.529 31.700 0.008 0.000 0.901 73 R N 1.959 122.472 120.500 0.021 0.000 2.115 73 R HA -0.066 4.254 4.340 -0.034 0.000 0.230 73 R C 0.720 177.029 176.300 0.016 0.000 1.111 73 R CA 1.324 57.435 56.100 0.018 0.000 0.976 73 R CB 0.233 30.545 30.300 0.020 0.000 0.870 73 R HN 0.600 nan 8.270 nan 0.000 0.445 74 E N -0.478 119.733 120.200 0.019 0.000 2.458 74 E HA 0.368 4.697 4.350 -0.034 0.000 0.278 74 E C -2.872 173.739 176.600 0.019 0.000 1.004 74 E CA -2.660 53.751 56.400 0.018 0.000 0.823 74 E CB 0.831 30.543 29.700 0.021 0.000 1.396 74 E HN -0.179 nan 8.360 nan 0.000 0.463 75 P HA 0.099 nan 4.420 nan 0.000 0.267 75 P C -0.445 176.875 177.300 0.033 0.000 1.200 75 P CA 0.096 63.208 63.100 0.020 0.000 0.772 75 P CB 0.339 32.053 31.700 0.023 0.000 0.855 76 L N 4.767 126.003 121.223 0.020 0.000 2.290 76 L HA 0.335 4.655 4.340 -0.034 0.000 0.284 76 L C -1.840 175.108 176.870 0.130 0.000 1.078 76 L CA -1.920 52.947 54.840 0.045 0.000 0.815 76 L CB 0.357 42.326 42.059 -0.151 0.000 1.162 76 L HN 0.249 nan 8.230 nan 0.000 0.435 77 P HA 0.176 nan 4.420 nan 0.000 0.274 77 P C -0.557 176.876 177.300 0.223 0.000 1.237 77 P CA -0.506 62.690 63.100 0.161 0.000 0.793 77 P CB 0.675 32.443 31.700 0.115 0.000 0.977 78 A N 1.248 124.154 122.820 0.144 0.000 2.511 78 A HA 0.531 4.831 4.320 -0.034 0.000 0.242 78 A C 0.755 178.409 177.584 0.116 0.000 1.069 78 A CA 1.133 53.257 52.037 0.144 0.000 0.763 78 A CB -1.008 18.044 19.000 0.088 0.000 1.001 78 A HN 0.793 nan 8.150 nan 0.000 0.498 79 G N 0.209 109.082 108.800 0.123 0.000 2.356 79 G HA2 0.513 4.453 3.960 -0.034 0.000 0.288 79 G HA3 0.513 4.453 3.960 -0.034 0.000 0.288 79 G C -0.416 174.449 174.900 -0.059 0.000 1.302 79 G CA -0.072 45.021 45.100 -0.012 0.000 0.887 79 G HN 1.664 nan 8.290 nan 0.000 0.521 80 T N -1.722 112.707 114.554 -0.209 0.000 2.882 80 T HA 0.741 5.071 4.350 -0.034 0.000 0.287 80 T C -0.889 173.495 174.700 -0.528 0.000 0.992 80 T CA -0.330 61.636 62.100 -0.223 0.000 1.076 80 T CB 1.640 70.414 68.868 -0.157 0.000 0.961 80 T HN 0.602 nan 8.240 nan 0.000 0.490 81 Y N 0.073 120.122 120.300 -0.419 0.000 2.545 81 Y HA 0.643 5.174 4.550 -0.031 0.000 0.348 81 Y C 0.321 175.965 175.900 -0.426 0.000 1.002 81 Y CA -1.291 56.522 58.100 -0.478 0.000 1.039 81 Y CB 2.301 40.265 38.460 -0.826 0.000 1.271 81 Y HN 0.754 nan 8.280 nan 0.000 0.467 82 R N 1.510 121.932 120.500 -0.131 0.000 2.534 82 R HA 0.793 5.113 4.340 -0.034 0.000 0.301 82 R C -2.159 174.073 176.300 -0.113 0.000 0.961 82 R CA -0.646 55.378 56.100 -0.125 0.000 0.871 82 R CB 1.432 31.675 30.300 -0.095 0.000 1.170 82 R HN 0.571 nan 8.270 nan 0.000 0.446 83 V N 4.184 123.947 119.914 -0.252 0.000 2.394 83 V HA 0.303 4.403 4.120 -0.034 0.000 0.282 83 V C -0.441 175.579 176.094 -0.123 0.000 1.031 83 V CA -0.464 61.703 62.300 -0.221 0.000 0.881 83 V CB 1.653 33.157 31.823 -0.531 0.000 0.982 83 V HN 0.799 nan 8.190 nan 0.000 0.451 84 D N 5.271 125.672 120.400 0.002 0.000 2.391 84 D HA 0.419 5.039 4.640 -0.034 0.000 0.245 84 D C -0.946 175.422 176.300 0.113 0.000 1.069 84 D CA -0.163 53.826 54.000 -0.019 0.000 0.831 84 D CB 2.097 42.870 40.800 -0.045 0.000 1.204 84 D HN 0.653 nan 8.370 nan 0.000 0.503 85 W N 1.404 122.762 121.300 0.097 0.000 2.882 85 W HA 0.632 5.280 4.660 -0.019 0.000 0.345 85 W C -1.046 175.555 176.519 0.137 0.000 1.125 85 W CA -0.979 56.458 57.345 0.154 0.000 1.167 85 W CB 1.270 30.902 29.460 0.286 0.000 1.431 85 W HN 0.126 nan 8.180 nan 0.000 0.543 86 R N 1.470 122.186 120.500 0.361 0.000 2.532 86 R HA 0.682 5.002 4.340 -0.034 0.000 0.297 86 R C -0.974 175.521 176.300 0.325 0.000 0.984 86 R CA -0.637 55.591 56.100 0.213 0.000 0.884 86 R CB 2.283 32.637 30.300 0.090 0.000 1.182 86 R HN 0.624 nan 8.270 nan 0.000 0.442 87 A N 2.219 125.235 122.820 0.327 0.000 2.371 87 A HA 0.759 5.059 4.320 -0.034 0.000 0.311 87 A C -1.340 176.286 177.584 0.070 0.000 1.068 87 A CA -0.737 51.337 52.037 0.062 0.000 0.744 87 A CB 2.105 20.954 19.000 -0.250 0.000 1.239 87 A HN 0.424 nan 8.150 nan 0.000 0.435 88 V N 1.743 121.663 119.914 0.011 0.000 2.971 88 V HA 0.804 4.904 4.120 -0.034 0.000 0.309 88 V C -0.081 176.016 176.094 0.006 0.000 1.130 88 V CA 0.231 62.556 62.300 0.042 0.000 0.964 88 V CB 2.547 34.406 31.823 0.060 0.000 1.029 88 V HN 1.625 nan 8.190 nan 0.000 0.427 89 S N 2.525 118.220 115.700 -0.008 0.000 2.704 89 S HA 0.427 4.876 4.470 -0.034 0.000 0.305 89 S C 1.236 175.804 174.600 -0.053 0.000 1.107 89 S CA 0.144 58.328 58.200 -0.026 0.000 0.993 89 S CB 1.563 64.741 63.200 -0.037 0.000 1.110 89 S HN 1.649 nan 8.310 nan 0.000 0.534 90 S N -0.268 115.408 115.700 -0.039 0.000 2.465 90 S HA -0.100 4.350 4.470 -0.034 0.000 0.241 90 S C 0.143 174.678 174.600 -0.108 0.000 1.000 90 S CA 1.352 59.516 58.200 -0.061 0.000 0.964 90 S CB -0.700 62.485 63.200 -0.026 0.000 0.763 90 S HN 0.765 nan 8.310 nan 0.000 0.512 91 D N 0.205 120.539 120.400 -0.111 0.000 2.501 91 D HA 0.335 4.955 4.640 -0.034 0.000 0.224 91 D C 0.242 176.444 176.300 -0.164 0.000 1.202 91 D CA 0.104 54.028 54.000 -0.128 0.000 0.829 91 D CB 1.094 41.837 40.800 -0.094 0.000 1.023 91 D HN 0.386 nan 8.370 nan 0.000 0.499 92 T N -1.520 112.919 114.554 -0.192 0.000 2.804 92 T HA 0.289 4.619 4.350 -0.034 0.000 0.290 92 T C -1.450 173.097 174.700 -0.256 0.000 1.099 92 T CA -0.551 61.451 62.100 -0.164 0.000 1.011 92 T CB 1.189 69.987 68.868 -0.116 0.000 1.291 92 T HN -0.119 nan 8.240 nan 0.000 0.523 93 H N 0.483 119.602 119.070 0.081 0.000 2.616 93 H HA 0.439 4.975 4.556 -0.033 0.000 0.353 93 H C -2.402 172.982 175.328 0.094 0.000 1.170 93 H CA -1.689 54.391 56.048 0.054 0.000 1.212 93 H CB 1.595 31.380 29.762 0.039 0.000 1.653 93 H HN 0.378 nan 8.280 nan 0.000 0.537 94 P HA -0.034 nan 4.420 nan 0.000 0.265 94 P C -0.049 177.305 177.300 0.091 0.000 1.193 94 P CA 0.311 63.486 63.100 0.125 0.000 0.765 94 P CB 0.392 32.149 31.700 0.096 0.000 0.823 95 I N -0.169 120.459 120.570 0.095 0.000 2.797 95 I HA 0.758 4.908 4.170 -0.034 0.000 0.307 95 I C -0.150 175.929 176.117 -0.064 0.000 1.033 95 I CA -0.815 60.495 61.300 0.016 0.000 1.071 95 I CB 1.885 39.903 38.000 0.030 0.000 1.255 95 I HN 0.324 nan 8.210 nan 0.000 0.445 96 T N -0.075 114.309 114.554 -0.283 0.000 2.901 96 T HA 0.913 5.243 4.350 -0.034 0.000 0.293 96 T C -0.262 173.793 174.700 -1.075 0.000 1.084 96 T CA -0.532 61.153 62.100 -0.691 0.000 1.008 96 T CB 2.045 70.673 68.868 -0.401 0.000 1.170 96 T HN 1.327 nan 8.240 nan 0.000 0.509 97 G N 0.656 108.420 108.800 -1.727 0.000 2.608 97 G HA2 0.680 4.620 3.960 -0.034 0.000 0.291 97 G HA3 0.680 4.620 3.960 -0.034 0.000 0.291 97 G C -2.015 172.426 174.900 -0.764 0.000 1.425 97 G CA -0.983 43.477 45.100 -1.068 0.000 0.787 97 G HN 1.216 nan 8.290 nan 0.000 0.484 98 N N -1.783 116.894 118.700 -0.038 0.000 2.710 98 N HA 0.636 5.356 4.740 -0.034 0.000 0.257 98 N C -1.519 174.186 175.510 0.325 0.000 1.327 98 N CA -0.756 52.344 53.050 0.084 0.000 0.861 98 N CB 2.564 41.022 38.487 -0.047 0.000 1.532 98 N HN 1.040 nan 8.380 nan 0.000 0.499 99 Y N -2.357 118.069 120.300 0.210 0.000 2.725 99 Y HA 0.727 5.260 4.550 -0.029 0.000 0.333 99 Y C -1.183 174.823 175.900 0.178 0.000 1.242 99 Y CA -0.948 57.265 58.100 0.187 0.000 1.059 99 Y CB 0.941 39.528 38.460 0.213 0.000 1.306 99 Y HN 0.783 nan 8.280 nan 0.000 0.454 100 T N -0.203 114.557 114.554 0.343 0.000 2.916 100 T HA 0.862 5.192 4.350 -0.034 0.000 0.292 100 T C -1.161 173.784 174.700 0.409 0.000 1.064 100 T CA -0.616 61.605 62.100 0.202 0.000 1.011 100 T CB 2.166 71.081 68.868 0.078 0.000 1.152 100 T HN 1.262 nan 8.240 nan 0.000 0.510 101 F N -1.822 118.250 119.950 0.204 0.000 2.686 101 F HA 0.794 5.308 4.527 -0.023 0.000 0.311 101 F C -1.143 174.770 175.800 0.188 0.000 1.128 101 F CA -1.051 57.062 58.000 0.189 0.000 0.946 101 F CB 1.243 40.361 39.000 0.196 0.000 1.336 101 F HN 0.637 nan 8.300 nan 0.000 0.457 102 T N 1.834 116.593 114.554 0.342 0.000 2.856 102 T HA 0.633 4.963 4.350 -0.034 0.000 0.283 102 T C -1.078 173.818 174.700 0.327 0.000 1.008 102 T CA -0.636 61.598 62.100 0.224 0.000 0.997 102 T CB 1.927 70.882 68.868 0.144 0.000 0.992 102 T HN 0.586 nan 8.240 nan 0.000 0.454 103 V N 4.147 124.239 119.914 0.297 0.000 2.427 103 V HA 0.348 4.448 4.120 -0.034 0.000 0.286 103 V C 0.513 176.711 176.094 0.173 0.000 1.034 103 V CA -0.797 61.659 62.300 0.260 0.000 0.893 103 V CB 1.400 33.385 31.823 0.270 0.000 0.982 103 V HN 0.755 nan 8.190 nan 0.000 0.452 104 K N 0.000 120.477 120.400 0.128 0.000 2.780 104 K HA 0.000 4.300 4.320 -0.034 0.000 0.191 104 K CA 0.000 56.341 56.287 0.090 0.000 0.838 104 K CB 0.000 32.542 32.500 0.070 0.000 1.064 104 K HN 0.000 nan 8.250 nan 0.000 0.543