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 2xg1_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYESLSKR 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 0.000 177.313 177.300 0.021 0.000 1.155 2 P CA 0.000 63.109 63.100 0.015 0.000 0.800 2 P CB 0.000 31.709 31.700 0.014 0.000 0.726 3 K N 2.164 122.578 120.400 0.023 0.000 2.079 3 K HA 0.106 4.426 4.320 0.000 0.000 0.255 3 K C 0.557 177.193 176.600 0.060 0.000 1.114 3 K CA -0.419 55.888 56.287 0.034 0.000 1.056 3 K CB 0.255 32.773 32.500 0.029 0.000 1.176 3 K HN 0.263 nan 8.250 nan 0.000 0.353 4 K N 1.629 122.071 120.400 0.070 0.000 2.526 4 K HA -0.157 4.164 4.320 0.000 0.000 0.267 4 K C -0.853 175.805 176.600 0.097 0.000 1.009 4 K CA 0.700 57.036 56.287 0.081 0.000 1.120 4 K CB 0.251 32.817 32.500 0.111 0.000 0.797 4 K HN 0.201 nan 8.250 nan 0.000 0.476 5 V N 6.200 126.130 119.914 0.027 0.000 2.686 5 V HA 0.483 4.603 4.120 0.000 0.000 0.306 5 V C -0.872 175.165 176.094 -0.095 0.000 1.065 5 V CA -0.897 61.390 62.300 -0.021 0.000 0.894 5 V CB 1.428 33.243 31.823 -0.012 0.000 1.004 5 V HN 0.652 nan 8.190 nan 0.000 0.424 6 L N 3.137 124.241 121.223 -0.198 0.000 2.283 6 L HA 0.952 5.292 4.340 0.000 0.000 0.259 6 L C 0.173 176.896 176.870 -0.244 0.000 1.027 6 L CA -0.549 54.149 54.840 -0.238 0.000 0.828 6 L CB 2.201 44.042 42.059 -0.364 0.000 1.380 6 L HN 0.753 nan 8.230 nan 0.000 0.425 7 T N -2.217 112.216 114.554 -0.202 0.000 2.861 7 T HA 0.935 5.286 4.350 0.000 0.000 0.287 7 T C -0.279 174.318 174.700 -0.172 0.000 1.003 7 T CA -0.473 61.524 62.100 -0.172 0.000 0.977 7 T CB 1.761 70.563 68.868 -0.111 0.000 0.996 7 T HN 1.020 nan 8.240 nan 0.000 0.448 8 G N 0.835 109.536 108.800 -0.166 0.000 2.660 8 G HA2 0.571 4.531 3.960 0.000 0.000 0.290 8 G HA3 0.571 4.531 3.960 0.000 0.000 0.290 8 G C -1.168 173.667 174.900 -0.108 0.000 1.432 8 G CA -0.812 44.203 45.100 -0.140 0.000 0.807 8 G HN 0.904 nan 8.290 nan 0.000 0.485 9 V N 0.049 119.910 119.914 -0.088 0.000 2.649 9 V HA 0.395 4.516 4.120 0.000 0.000 0.292 9 V C 0.521 176.576 176.094 -0.066 0.000 1.055 9 V CA -0.677 61.586 62.300 -0.061 0.000 1.023 9 V CB 1.369 33.165 31.823 -0.044 0.000 0.992 9 V HN 0.507 nan 8.190 nan 0.000 0.480 10 V N 5.071 124.965 119.914 -0.033 0.000 2.432 10 V HA 0.219 4.339 4.120 0.000 0.000 0.271 10 V C 0.534 176.633 176.094 0.008 0.000 1.046 10 V CA -0.055 62.235 62.300 -0.017 0.000 0.945 10 V CB 1.329 33.159 31.823 0.011 0.000 0.992 10 V HN 0.823 nan 8.190 nan 0.000 0.471 11 V N 1.583 121.500 119.914 0.004 0.000 2.778 11 V HA 0.695 4.815 4.120 0.000 0.000 0.356 11 V C -0.004 176.170 176.094 0.134 0.000 1.283 11 V CA -0.059 62.292 62.300 0.085 0.000 1.247 11 V CB 0.139 31.996 31.823 0.056 0.000 1.408 11 V HN 0.831 nan 8.190 nan 0.000 0.620 12 S N 1.935 117.688 115.700 0.088 0.000 2.523 12 S HA 0.187 4.657 4.470 0.000 0.000 0.335 12 S C -0.869 173.770 174.600 0.065 0.000 0.817 12 S CA 0.207 58.460 58.200 0.088 0.000 0.800 12 S CB 0.805 64.068 63.200 0.105 0.000 1.106 12 S HN 0.828 nan 8.310 nan 0.000 0.490 13 D N 3.159 123.595 120.400 0.060 0.000 2.571 13 D HA 0.220 4.860 4.640 0.000 0.000 0.239 13 D C 0.882 177.210 176.300 0.047 0.000 1.267 13 D CA -0.407 53.625 54.000 0.052 0.000 0.823 13 D CB 0.359 41.189 40.800 0.050 0.000 1.056 13 D HN 0.277 nan 8.370 nan 0.000 0.494 14 K N 0.273 120.702 120.400 0.049 0.000 2.147 14 K HA 0.053 4.373 4.320 0.000 0.000 0.205 14 K C 1.121 177.745 176.600 0.041 0.000 1.049 14 K CA 0.869 57.182 56.287 0.043 0.000 0.936 14 K CB -0.191 32.337 32.500 0.046 0.000 0.722 14 K HN 0.306 nan 8.250 nan 0.000 0.446 15 M N 0.982 120.609 119.600 0.046 0.000 2.247 15 M HA 0.102 4.582 4.480 0.000 0.000 0.326 15 M C -0.201 176.126 176.300 0.045 0.000 1.134 15 M CA -0.072 55.255 55.300 0.046 0.000 1.136 15 M CB 0.987 33.620 32.600 0.054 0.000 1.454 15 M HN -0.039 nan 8.290 nan 0.000 0.467 16 Q N 2.132 121.960 119.800 0.045 0.000 2.344 16 Q HA 0.167 4.507 4.340 0.000 0.000 0.253 16 Q C -0.766 175.268 176.000 0.056 0.000 1.050 16 Q CA -0.020 55.809 55.803 0.044 0.000 0.912 16 Q CB 0.148 28.912 28.738 0.042 0.000 1.258 16 Q HN 0.489 nan 8.270 nan 0.000 0.443 17 K N 0.793 121.217 120.400 0.039 0.000 3.203 17 K HA -0.125 4.195 4.320 0.000 0.000 0.270 17 K C -1.010 175.610 176.600 0.034 0.000 1.132 17 K CA 0.467 56.763 56.287 0.015 0.000 0.794 17 K CB -1.666 30.867 32.500 0.055 0.000 1.270 17 K HN 0.682 nan 8.250 nan 0.000 0.491 18 T N -0.914 113.665 114.554 0.043 0.000 2.830 18 T HA 0.552 4.902 4.350 0.000 0.000 0.322 18 T C -1.126 173.607 174.700 0.055 0.000 1.501 18 T CA -0.450 61.689 62.100 0.064 0.000 1.036 18 T CB 2.463 71.385 68.868 0.090 0.000 1.379 18 T HN 0.414 nan 8.240 nan 0.000 0.493 19 V N -1.092 118.855 119.914 0.054 0.000 2.711 19 V HA 0.718 4.838 4.120 0.000 0.000 0.304 19 V C -0.351 175.767 176.094 0.040 0.000 1.097 19 V CA -0.785 61.542 62.300 0.044 0.000 0.906 19 V CB 1.551 33.394 31.823 0.033 0.000 1.015 19 V HN 0.871 nan 8.190 nan 0.000 0.427 20 T N 4.675 119.253 114.554 0.040 0.000 2.799 20 T HA 0.486 4.836 4.350 0.000 0.000 0.296 20 T C 0.033 174.728 174.700 -0.008 0.000 0.947 20 T CA 0.066 62.182 62.100 0.028 0.000 1.141 20 T CB 0.788 69.677 68.868 0.035 0.000 0.891 20 T HN 0.829 nan 8.240 nan 0.000 0.533 21 V N 5.500 125.409 119.914 -0.008 0.000 2.378 21 V HA 0.338 4.458 4.120 0.000 0.000 0.288 21 V C -0.121 175.938 176.094 -0.059 0.000 1.016 21 V CA -1.051 61.215 62.300 -0.057 0.000 0.840 21 V CB 1.290 33.055 31.823 -0.096 0.000 0.994 21 V HN 0.646 nan 8.190 nan 0.000 0.431 22 L N 7.366 128.514 121.223 -0.125 0.000 2.278 22 L HA 0.518 4.858 4.340 0.000 0.000 0.287 22 L C -0.261 176.543 176.870 -0.109 0.000 1.072 22 L CA 0.430 55.186 54.840 -0.140 0.000 0.819 22 L CB 1.080 42.980 42.059 -0.266 0.000 1.176 22 L HN 0.467 nan 8.230 nan 0.000 0.435 23 V N 5.983 125.856 119.914 -0.069 0.000 2.378 23 V HA 0.441 4.561 4.120 0.000 0.000 0.288 23 V C 0.299 176.369 176.094 -0.041 0.000 1.016 23 V CA -0.755 61.477 62.300 -0.113 0.000 0.840 23 V CB 1.162 32.821 31.823 -0.273 0.000 0.994 23 V HN 0.781 nan 8.190 nan 0.000 0.431 24 E N 4.425 124.597 120.200 -0.047 0.000 2.602 24 E HA 0.837 5.188 4.350 0.000 0.000 0.255 24 E C -0.300 176.295 176.600 -0.009 0.000 1.268 24 E CA -0.807 55.582 56.400 -0.018 0.000 1.007 24 E CB 1.314 30.997 29.700 -0.027 0.000 1.208 24 E HN 0.773 nan 8.360 nan 0.000 0.584 25 R N -0.978 119.527 120.500 0.008 0.000 3.012 25 R HA 0.265 4.605 4.340 0.000 0.000 0.287 25 R C -1.410 174.904 176.300 0.023 0.000 0.990 25 R CA -0.714 55.405 56.100 0.032 0.000 0.839 25 R CB 0.749 31.098 30.300 0.082 0.000 1.317 25 R HN 0.419 nan 8.270 nan 0.000 0.518 26 Q N 0.043 119.868 119.800 0.043 0.000 2.668 26 Q HA 0.793 5.133 4.340 0.000 0.000 0.298 26 Q C -1.326 174.748 176.000 0.124 0.000 1.071 26 Q CA -0.969 54.805 55.803 -0.048 0.000 0.789 26 Q CB 2.785 31.481 28.738 -0.070 0.000 1.497 26 Q HN 0.605 nan 8.270 nan 0.000 0.460 27 F N -2.680 117.276 119.950 0.011 0.000 2.866 27 F HA 0.443 4.970 4.527 0.000 0.000 0.327 27 F C -3.265 172.555 175.800 0.032 0.000 1.139 27 F CA -1.828 56.182 58.000 0.018 0.000 0.920 27 F CB 0.268 39.276 39.000 0.013 0.000 1.288 27 F HN 0.222 nan 8.300 nan 0.000 0.449 28 P HA 0.155 nan 4.420 nan 0.000 0.284 28 P C -1.058 176.491 177.300 0.415 0.000 1.258 28 P CA -0.045 63.197 63.100 0.236 0.000 0.824 28 P CB 1.087 32.892 31.700 0.175 0.000 1.038 29 H N 5.184 124.386 119.070 0.221 0.000 3.082 29 H HA 0.068 4.624 4.556 0.000 0.000 0.275 29 H C -1.320 174.135 175.328 0.212 0.000 1.032 29 H CA -1.963 54.251 56.048 0.276 0.000 1.477 29 H CB 0.119 30.036 29.762 0.259 0.000 1.520 29 H HN 0.216 nan 8.280 nan 0.000 0.521 30 P HA -0.116 nan 4.420 nan 0.000 0.278 30 P C 0.607 178.020 177.300 0.189 0.000 1.366 30 P CA 0.490 63.751 63.100 0.267 0.000 0.750 30 P CB 0.139 31.936 31.700 0.162 0.000 1.271 31 L N -3.567 117.737 121.223 0.134 0.000 3.712 31 L HA 0.261 4.601 4.340 0.000 0.000 0.357 31 L C 0.534 176.978 176.870 -0.709 0.000 1.071 31 L CA 0.726 55.390 54.840 -0.293 0.000 1.346 31 L CB -0.049 41.829 42.059 -0.302 0.000 1.923 31 L HN -0.290 nan 8.230 nan 0.000 0.621 32 Y N -0.246 119.785 120.300 -0.449 0.000 2.682 32 Y HA 0.611 5.161 4.550 0.000 0.000 0.251 32 Y C 1.786 177.648 175.900 -0.063 0.000 1.172 32 Y CA 0.011 57.930 58.100 -0.303 0.000 1.186 32 Y CB 0.491 38.673 38.460 -0.463 0.000 1.216 32 Y HN 0.166 nan 8.280 nan 0.000 0.540 33 G N 1.316 110.176 108.800 0.100 0.000 4.982 33 G HA2 -0.501 3.460 3.960 0.000 0.000 0.351 33 G HA3 -0.501 3.460 3.960 0.000 0.000 0.351 33 G C 0.680 175.672 174.900 0.155 0.000 1.462 33 G CA 0.737 45.908 45.100 0.118 0.000 1.248 33 G HN 0.408 nan 8.290 nan 0.000 0.842 34 K N 1.005 121.479 120.400 0.125 0.000 2.456 34 K HA 0.041 4.361 4.320 0.000 0.000 0.254 34 K C 0.864 177.505 176.600 0.069 0.000 1.032 34 K CA 0.521 56.861 56.287 0.089 0.000 1.133 34 K CB 0.009 32.562 32.500 0.087 0.000 0.755 34 K HN 0.548 nan 8.250 nan 0.000 0.469 35 V N 5.622 125.540 119.914 0.008 0.000 3.376 35 V HA 0.266 4.386 4.120 0.000 0.000 0.303 35 V C 0.668 176.669 176.094 -0.154 0.000 1.100 35 V CA 0.287 62.546 62.300 -0.068 0.000 1.126 35 V CB 0.329 32.116 31.823 -0.060 0.000 1.085 35 V HN 0.789 nan 8.190 nan 0.000 0.480 36 I N -0.838 119.531 120.570 -0.335 0.000 2.785 36 I HA 0.520 4.690 4.170 0.000 0.000 0.293 36 I C -0.877 174.961 176.117 -0.465 0.000 1.446 36 I CA -1.131 59.947 61.300 -0.370 0.000 1.028 36 I CB 2.038 39.795 38.000 -0.404 0.000 1.349 36 I HN 0.715 nan 8.210 nan 0.000 0.438 37 K N 3.696 123.941 120.400 -0.260 0.000 2.098 37 K HA 0.832 5.152 4.320 0.000 0.000 0.258 37 K C -0.866 175.659 176.600 -0.125 0.000 0.973 37 K CA -0.849 55.331 56.287 -0.178 0.000 0.898 37 K CB 2.425 34.868 32.500 -0.095 0.000 1.057 37 K HN 0.749 nan 8.250 nan 0.000 0.447 38 R N 0.803 121.278 120.500 -0.042 0.000 2.584 38 R HA 0.289 4.629 4.340 0.000 0.000 0.276 38 R C -1.251 175.079 176.300 0.050 0.000 1.046 38 R CA -0.256 55.863 56.100 0.033 0.000 0.906 38 R CB 2.408 32.788 30.300 0.134 0.000 1.215 38 R HN 0.872 nan 8.270 nan 0.000 0.449 39 S N 1.961 117.689 115.700 0.046 0.000 2.719 39 S HA 0.661 5.131 4.470 0.000 0.000 0.285 39 S C -1.103 173.536 174.600 0.064 0.000 1.137 39 S CA -0.715 57.510 58.200 0.040 0.000 1.012 39 S CB 1.028 64.241 63.200 0.021 0.000 1.134 39 S HN 0.503 nan 8.310 nan 0.000 0.544 40 K N 0.704 121.143 120.400 0.064 0.000 2.669 40 K HA 0.105 4.425 4.320 0.000 0.000 0.274 40 K C -1.981 174.689 176.600 0.118 0.000 1.057 40 K CA -0.326 56.007 56.287 0.077 0.000 1.001 40 K CB 0.538 33.122 32.500 0.140 0.000 1.384 40 K HN 0.515 nan 8.250 nan 0.000 0.418 41 K N 2.591 122.992 120.400 0.002 0.000 2.098 41 K HA 0.388 4.709 4.320 0.000 0.000 0.261 41 K C -1.084 175.516 176.600 0.001 0.000 0.987 41 K CA -0.627 55.673 56.287 0.022 0.000 0.916 41 K CB 0.765 33.236 32.500 -0.049 0.000 1.039 41 K HN 0.308 nan 8.250 nan 0.000 0.455 42 Y N 1.041 121.286 120.300 -0.091 0.000 2.386 42 Y HA 0.246 4.796 4.550 0.000 0.000 0.334 42 Y C -0.406 175.485 175.900 -0.014 0.000 1.002 42 Y CA -0.812 57.249 58.100 -0.065 0.000 1.068 42 Y CB 1.282 39.602 38.460 -0.234 0.000 1.203 42 Y HN 0.294 nan 8.280 nan 0.000 0.443 43 L N 4.166 125.489 121.223 0.168 0.000 2.375 43 L HA 0.520 4.860 4.340 0.000 0.000 0.276 43 L C 0.350 177.335 176.870 0.191 0.000 1.162 43 L CA -0.587 54.338 54.840 0.140 0.000 0.991 43 L CB -0.077 42.045 42.059 0.104 0.000 1.315 43 L HN 0.706 nan 8.230 nan 0.000 0.431 44 A N 1.765 124.679 122.820 0.158 0.000 2.362 44 A HA 0.265 4.585 4.320 0.000 0.000 0.276 44 A C -0.033 177.643 177.584 0.152 0.000 1.153 44 A CA -0.386 51.753 52.037 0.170 0.000 0.813 44 A CB 0.142 19.183 19.000 0.069 0.000 1.081 44 A HN 0.701 nan 8.150 nan 0.000 0.507 45 H N 0.949 120.071 119.070 0.087 0.000 2.871 45 H HA 0.334 4.891 4.556 0.000 0.000 0.377 45 H C -0.613 174.755 175.328 0.066 0.000 1.307 45 H CA 1.445 57.533 56.048 0.067 0.000 1.449 45 H CB 0.661 30.458 29.762 0.059 0.000 1.452 45 H HN 0.609 nan 8.280 nan 0.000 0.619 46 D N 3.169 123.112 120.400 -0.763 0.000 2.684 46 D HA 0.060 4.701 4.640 0.000 0.000 0.233 46 D C -2.269 173.766 176.300 -0.441 0.000 1.374 46 D CA -0.949 52.808 54.000 -0.406 0.000 0.906 46 D CB 0.479 41.246 40.800 -0.055 0.000 1.526 46 D HN 0.380 nan 8.370 nan 0.000 0.518 47 P HA -0.155 nan 4.420 nan 0.000 0.215 47 P C 0.942 178.210 177.300 -0.052 0.000 1.153 47 P CA 1.110 64.117 63.100 -0.154 0.000 0.853 47 P CB 0.490 32.207 31.700 0.029 0.000 0.788 48 E N -0.197 119.981 120.200 -0.036 0.000 2.418 48 E HA -0.099 4.251 4.350 0.000 0.000 0.197 48 E C 0.075 176.654 176.600 -0.035 0.000 1.026 48 E CA 0.050 56.434 56.400 -0.027 0.000 0.862 48 E CB -0.436 29.242 29.700 -0.037 0.000 0.799 48 E HN 0.375 nan 8.360 nan 0.000 0.518 49 E N 0.106 120.291 120.200 -0.025 0.000 2.297 49 E HA -0.304 4.046 4.350 0.000 0.000 0.228 49 E C 0.767 177.353 176.600 -0.024 0.000 1.213 49 E CA 0.863 57.259 56.400 -0.007 0.000 0.712 49 E CB -1.062 28.634 29.700 -0.007 0.000 1.202 49 E HN 0.457 nan 8.360 nan 0.000 0.376 50 K N -0.721 119.640 120.400 -0.065 0.000 2.159 50 K HA 0.018 4.338 4.320 0.000 0.000 0.210 50 K C 0.479 176.990 176.600 -0.150 0.000 1.026 50 K CA -0.045 56.133 56.287 -0.182 0.000 0.959 50 K CB -0.304 31.973 32.500 -0.372 0.000 0.890 50 K HN 0.064 nan 8.250 nan 0.000 0.459 51 Y N 3.871 124.159 120.300 -0.020 0.000 2.987 51 Y HA -0.156 4.394 4.550 0.000 0.000 0.339 51 Y C 0.493 176.387 175.900 -0.011 0.000 1.272 51 Y CA 0.222 58.312 58.100 -0.016 0.000 1.562 51 Y CB 0.034 38.483 38.460 -0.018 0.000 1.253 51 Y HN 0.285 nan 8.280 nan 0.000 0.604 52 K N 2.272 122.746 120.400 0.124 0.000 2.409 52 K HA 0.680 5.001 4.320 0.000 0.000 0.252 52 K C -1.018 175.624 176.600 0.068 0.000 1.036 52 K CA -1.273 55.059 56.287 0.076 0.000 0.871 52 K CB 1.542 34.066 32.500 0.039 0.000 1.374 52 K HN 0.585 nan 8.250 nan 0.000 0.459 53 L N 0.587 121.843 121.223 0.054 0.000 2.536 53 L HA -0.013 4.327 4.340 0.000 0.000 0.294 53 L C 1.048 177.944 176.870 0.044 0.000 1.257 53 L CA 2.213 57.083 54.840 0.050 0.000 0.850 53 L CB -0.021 42.068 42.059 0.051 0.000 1.105 53 L HN 1.085 nan 8.230 nan 0.000 0.517 54 G N 1.918 110.742 108.800 0.040 0.000 2.363 54 G HA2 -0.305 3.655 3.960 0.000 0.000 0.238 54 G HA3 -0.305 3.655 3.960 0.000 0.000 0.238 54 G C 0.087 175.004 174.900 0.028 0.000 1.062 54 G CA 0.291 45.410 45.100 0.032 0.000 0.629 54 G HN 0.720 nan 8.290 nan 0.000 0.514 55 D N 0.340 120.763 120.400 0.039 0.000 2.423 55 D HA 0.452 5.092 4.640 0.000 0.000 0.238 55 D C 0.341 176.654 176.300 0.022 0.000 1.142 55 D CA 0.248 54.276 54.000 0.047 0.000 0.884 55 D CB 1.598 42.455 40.800 0.095 0.000 1.199 55 D HN 0.283 nan 8.370 nan 0.000 0.438 56 V N 3.110 123.032 119.914 0.013 0.000 2.304 56 V HA 0.319 4.439 4.120 0.000 0.000 0.278 56 V C 0.272 176.348 176.094 -0.029 0.000 1.018 56 V CA -0.628 61.660 62.300 -0.019 0.000 0.814 56 V CB 0.925 32.735 31.823 -0.020 0.000 1.021 56 V HN 0.422 nan 8.190 nan 0.000 0.440 57 V N 1.883 121.753 119.914 -0.074 0.000 3.234 57 V HA 0.698 4.818 4.120 0.000 0.000 0.317 57 V C -0.262 175.745 176.094 -0.146 0.000 1.147 57 V CA -0.982 61.247 62.300 -0.117 0.000 1.037 57 V CB 2.072 33.750 31.823 -0.242 0.000 1.148 57 V HN 0.721 nan 8.190 nan 0.000 0.455 58 E N 1.372 121.480 120.200 -0.153 0.000 2.156 58 E HA 0.495 4.845 4.350 0.000 0.000 0.279 58 E C -1.211 175.286 176.600 -0.171 0.000 0.965 58 E CA -0.688 55.626 56.400 -0.144 0.000 0.789 58 E CB 1.937 31.582 29.700 -0.091 0.000 1.098 58 E HN 0.449 nan 8.360 nan 0.000 0.397 59 I N 3.851 124.294 120.570 -0.211 0.000 2.353 59 I HA 0.380 4.551 4.170 0.000 0.000 0.293 59 I C 0.191 176.255 176.117 -0.088 0.000 0.992 59 I CA -0.585 60.584 61.300 -0.218 0.000 1.268 59 I CB 0.982 38.685 38.000 -0.494 0.000 1.387 59 I HN 0.574 nan 8.210 nan 0.000 0.478 60 I N 4.908 125.546 120.570 0.114 0.000 2.509 60 I HA 0.303 4.473 4.170 0.000 0.000 0.293 60 I C 0.383 176.756 176.117 0.428 0.000 1.020 60 I CA -0.611 60.813 61.300 0.207 0.000 1.088 60 I CB 1.890 39.949 38.000 0.098 0.000 1.267 60 I HN 0.674 nan 8.210 nan 0.000 0.430 61 E N 4.642 125.052 120.200 0.351 0.000 2.467 61 E HA 0.145 4.495 4.350 0.000 0.000 0.264 61 E C -1.080 175.467 176.600 -0.089 0.000 1.020 61 E CA 0.461 56.854 56.400 -0.012 0.000 0.945 61 E CB 0.634 30.333 29.700 -0.002 0.000 0.942 61 E HN 0.680 nan 8.360 nan 0.000 0.449 62 S N 2.025 117.574 115.700 -0.253 0.000 2.672 62 S HA 0.275 4.745 4.470 0.000 0.000 0.271 62 S C -1.180 173.331 174.600 -0.148 0.000 1.171 62 S CA -0.943 57.180 58.200 -0.129 0.000 0.817 62 S CB 1.195 64.367 63.200 -0.047 0.000 1.150 62 S HN 0.593 nan 8.310 nan 0.000 0.478 63 R N 1.510 121.956 120.500 -0.091 0.000 2.442 63 R HA 0.241 4.581 4.340 0.000 0.000 0.291 63 R C -2.756 173.486 176.300 -0.097 0.000 1.069 63 R CA -1.244 54.805 56.100 -0.085 0.000 1.022 63 R CB -0.228 30.036 30.300 -0.060 0.000 0.976 63 R HN 0.245 nan 8.270 nan 0.000 0.443 64 P HA -0.086 nan 4.420 nan 0.000 0.257 64 P C 0.026 177.271 177.300 -0.092 0.000 1.162 64 P CA 0.332 63.379 63.100 -0.089 0.000 0.762 64 P CB 0.299 31.956 31.700 -0.073 0.000 0.753 65 I N 1.414 121.926 120.570 -0.097 0.000 3.035 65 I HA -0.027 4.143 4.170 0.000 0.000 0.271 65 I C 1.297 177.363 176.117 -0.086 0.000 1.190 65 I CA 1.146 62.361 61.300 -0.141 0.000 1.472 65 I CB -0.402 37.491 38.000 -0.179 0.000 1.116 65 I HN 0.442 nan 8.210 nan 0.000 0.443 66 S N -1.874 113.796 115.700 -0.050 0.000 3.554 66 S HA 0.297 4.767 4.470 0.000 0.000 0.300 66 S C -0.469 174.118 174.600 -0.022 0.000 1.181 66 S CA -0.988 57.195 58.200 -0.028 0.000 1.296 66 S CB 1.288 64.483 63.200 -0.010 0.000 1.613 66 S HN 0.002 nan 8.310 nan 0.000 0.487 67 K N 0.484 120.878 120.400 -0.010 0.000 2.098 67 K HA 0.514 4.834 4.320 0.000 0.000 0.244 67 K C 0.534 177.134 176.600 0.000 0.000 1.014 67 K CA -0.295 55.986 56.287 -0.010 0.000 0.917 67 K CB 0.340 32.837 32.500 -0.006 0.000 1.072 67 K HN 0.620 nan 8.250 nan 0.000 0.477 68 R N -0.252 120.248 120.500 -0.000 0.000 4.106 68 R HA -0.233 4.107 4.340 0.000 0.000 0.408 68 R C -0.515 175.812 176.300 0.045 0.000 1.015 68 R CA 1.929 58.037 56.100 0.014 0.000 1.731 68 R CB -1.081 29.229 30.300 0.017 0.000 2.368 68 R HN 0.594 nan 8.270 nan 0.000 0.532 69 K N 1.312 121.735 120.400 0.038 0.000 2.266 69 K HA 0.250 4.571 4.320 0.000 0.000 0.274 69 K C 0.175 176.779 176.600 0.007 0.000 1.090 69 K CA -0.162 56.164 56.287 0.064 0.000 0.925 69 K CB 1.010 33.545 32.500 0.059 0.000 1.225 69 K HN -0.025 nan 8.250 nan 0.000 0.458 70 R N 2.174 122.669 120.500 -0.009 0.000 2.661 70 R HA 0.304 4.644 4.340 0.000 0.000 0.429 70 R C -1.389 174.577 176.300 -0.556 0.000 1.044 70 R CA -0.165 55.782 56.100 -0.255 0.000 1.065 70 R CB 0.262 30.354 30.300 -0.347 0.000 1.377 70 R HN 0.369 nan 8.270 nan 0.000 0.600 71 F N -1.360 118.633 119.950 0.072 0.000 2.713 71 F HA 0.562 5.089 4.527 0.000 0.000 0.311 71 F C -0.192 175.649 175.800 0.069 0.000 1.141 71 F CA -0.866 57.175 58.000 0.068 0.000 0.939 71 F CB 1.662 40.719 39.000 0.095 0.000 1.325 71 F HN -0.273 nan 8.300 nan 0.000 0.453 72 R N 0.344 121.010 120.500 0.277 0.000 2.740 72 R HA 0.739 5.079 4.340 0.000 0.000 0.273 72 R C -1.871 174.446 176.300 0.028 0.000 0.998 72 R CA -1.164 55.024 56.100 0.147 0.000 0.900 72 R CB 2.611 32.993 30.300 0.136 0.000 1.223 72 R HN 0.336 nan 8.270 nan 0.000 0.466 73 V N 3.480 123.331 119.914 -0.105 0.000 2.461 73 V HA 0.041 4.161 4.120 0.000 0.000 0.275 73 V C 0.785 176.743 176.094 -0.227 0.000 1.047 73 V CA -0.011 62.101 62.300 -0.313 0.000 0.955 73 V CB 1.238 32.589 31.823 -0.786 0.000 0.988 73 V HN 0.627 nan 8.190 nan 0.000 0.471 74 L N 5.525 126.651 121.223 -0.161 0.000 2.062 74 L HA 0.280 4.621 4.340 0.000 0.000 0.202 74 L C 1.028 177.902 176.870 0.006 0.000 1.079 74 L CA 1.373 56.184 54.840 -0.049 0.000 0.755 74 L CB -0.075 41.967 42.059 -0.030 0.000 0.913 74 L HN 0.853 nan 8.230 nan 0.000 0.445 75 R N -0.670 119.825 120.500 -0.009 0.000 2.536 75 R HA 0.406 4.746 4.340 0.000 0.000 0.269 75 R C -1.303 175.064 176.300 0.112 0.000 1.113 75 R CA -0.919 55.251 56.100 0.116 0.000 0.948 75 R CB 0.446 30.794 30.300 0.079 0.000 1.237 75 R HN 0.004 nan 8.270 nan 0.000 0.441 76 L N 3.424 124.816 121.223 0.282 0.000 2.559 76 L HA 0.039 4.379 4.340 0.000 0.000 0.274 76 L C -0.005 176.918 176.870 0.088 0.000 1.205 76 L CA 0.518 55.483 54.840 0.209 0.000 0.907 76 L CB 1.004 43.206 42.059 0.239 0.000 1.153 76 L HN 0.692 nan 8.230 nan 0.000 0.490 77 V N 3.823 123.765 119.914 0.046 0.000 2.913 77 V HA 0.111 4.231 4.120 0.000 0.000 0.193 77 V C 0.376 176.483 176.094 0.023 0.000 1.208 77 V CA 0.566 62.878 62.300 0.020 0.000 1.335 77 V CB -0.402 31.419 31.823 -0.003 0.000 1.011 77 V HN 0.921 nan 8.190 nan 0.000 0.493 78 E N 0.936 121.144 120.200 0.014 0.000 2.146 78 E HA 0.415 4.765 4.350 0.000 0.000 0.282 78 E C -0.501 176.111 176.600 0.020 0.000 0.989 78 E CA -0.089 56.319 56.400 0.013 0.000 0.799 78 E CB 1.521 31.224 29.700 0.005 0.000 1.088 78 E HN 0.250 nan 8.360 nan 0.000 0.397 79 S N 3.155 118.869 115.700 0.023 0.000 2.603 79 S HA 0.501 4.971 4.470 0.000 0.000 0.268 79 S C 0.451 175.062 174.600 0.018 0.000 1.317 79 S CA 0.526 58.742 58.200 0.026 0.000 1.012 79 S CB 0.337 63.550 63.200 0.021 0.000 0.926 79 S HN 1.119 nan 8.310 nan 0.000 0.539 80 G N 3.332 112.145 108.800 0.021 0.000 2.905 80 G HA2 -0.138 3.822 3.960 0.000 0.000 0.209 80 G HA3 -0.138 3.822 3.960 0.000 0.000 0.209 80 G C -0.238 174.670 174.900 0.014 0.000 0.658 80 G CA -0.312 44.798 45.100 0.017 0.000 0.826 80 G HN 0.613 nan 8.290 nan 0.000 0.359 81 R N 2.752 123.262 120.500 0.016 0.000 2.522 81 R HA 0.112 4.452 4.340 0.000 0.000 0.373 81 R C 1.819 178.131 176.300 0.019 0.000 1.062 81 R CA -0.506 55.602 56.100 0.013 0.000 1.167 81 R CB -0.267 30.038 30.300 0.008 0.000 1.378 81 R HN 0.617 nan 8.270 nan 0.000 0.662 82 M N 0.352 119.964 119.600 0.021 0.000 2.530 82 M HA -0.129 4.351 4.480 0.000 0.000 0.261 82 M C 1.219 177.534 176.300 0.025 0.000 1.067 82 M CA 1.320 56.636 55.300 0.027 0.000 1.071 82 M CB -0.701 31.913 32.600 0.022 0.000 1.405 82 M HN 0.134 nan 8.290 nan 0.000 0.478 83 D N 0.482 120.893 120.400 0.019 0.000 2.178 83 D HA -0.141 4.499 4.640 0.000 0.000 0.202 83 D C 2.064 178.377 176.300 0.022 0.000 0.974 83 D CA 1.001 55.010 54.000 0.015 0.000 0.841 83 D CB -0.505 40.300 40.800 0.009 0.000 0.953 83 D HN 0.384 nan 8.370 nan 0.000 0.478 84 L N 0.428 121.667 121.223 0.026 0.000 2.102 84 L HA -0.059 4.281 4.340 0.000 0.000 0.202 84 L C 2.845 179.756 176.870 0.070 0.000 1.076 84 L CA 0.286 55.146 54.840 0.034 0.000 0.761 84 L CB -0.186 41.883 42.059 0.017 0.000 0.921 84 L HN -0.118 nan 8.230 nan 0.000 0.444 85 V N 0.044 120.002 119.914 0.073 0.000 2.370 85 V HA -0.318 3.802 4.120 0.000 0.000 0.252 85 V C 2.575 178.747 176.094 0.130 0.000 1.068 85 V CA 1.736 64.111 62.300 0.124 0.000 1.061 85 V CB -0.496 31.383 31.823 0.093 0.000 0.656 85 V HN 0.443 nan 8.190 nan 0.000 0.455 86 E N -0.096 120.145 120.200 0.068 0.000 2.047 86 E HA -0.163 4.187 4.350 0.000 0.000 0.191 86 E C 2.314 178.932 176.600 0.031 0.000 0.987 86 E CA 0.840 57.260 56.400 0.033 0.000 0.799 86 E CB -0.294 29.415 29.700 0.016 0.000 0.752 86 E HN 0.467 nan 8.360 nan 0.000 0.449 87 K N 0.359 120.787 120.400 0.048 0.000 2.160 87 K HA -0.189 4.131 4.320 0.000 0.000 0.206 87 K C 2.099 178.745 176.600 0.076 0.000 1.047 87 K CA 0.966 57.278 56.287 0.042 0.000 0.930 87 K CB -0.611 31.915 32.500 0.042 0.000 0.720 87 K HN 0.269 nan 8.250 nan 0.000 0.450 88 Y N 1.162 121.448 120.300 -0.023 0.000 2.201 88 Y HA 0.014 4.564 4.550 0.000 0.000 0.292 88 Y C 1.935 177.819 175.900 -0.027 0.000 1.119 88 Y CA 0.941 59.028 58.100 -0.022 0.000 1.127 88 Y CB -0.470 37.989 38.460 -0.002 0.000 1.019 88 Y HN -0.131 nan 8.280 nan 0.000 0.514 89 L N 0.036 121.103 121.223 -0.261 0.000 2.353 89 L HA -0.207 4.133 4.340 0.000 0.000 0.220 89 L C 2.007 178.741 176.870 -0.225 0.000 1.133 89 L CA 0.513 55.154 54.840 -0.332 0.000 0.798 89 L CB -0.453 41.522 42.059 -0.140 0.000 0.922 89 L HN 0.314 nan 8.230 nan 0.000 0.445 90 I N -0.437 120.041 120.570 -0.153 0.000 2.429 90 I HA -0.148 4.022 4.170 0.000 0.000 0.247 90 I C 2.619 178.632 176.117 -0.172 0.000 1.099 90 I CA 1.096 62.322 61.300 -0.124 0.000 1.422 90 I CB -0.858 37.098 38.000 -0.072 0.000 1.112 90 I HN 0.247 nan 8.210 nan 0.000 0.430 91 R N 0.994 121.389 120.500 -0.174 0.000 2.120 91 R HA -0.129 4.211 4.340 0.000 0.000 0.234 91 R C 2.131 178.160 176.300 -0.451 0.000 1.123 91 R CA 1.069 57.034 56.100 -0.225 0.000 0.975 91 R CB -0.083 30.147 30.300 -0.117 0.000 0.866 91 R HN 0.125 nan 8.270 nan 0.000 0.446 92 R N 0.109 120.341 120.500 -0.446 0.000 2.363 92 R HA -0.013 4.328 4.340 0.000 0.000 0.236 92 R C 1.465 177.595 176.300 -0.284 0.000 0.966 92 R CA 0.278 56.068 56.100 -0.517 0.000 1.100 92 R CB 0.246 30.305 30.300 -0.402 0.000 1.125 92 R HN 0.345 nan 8.270 nan 0.000 0.514 93 Q N -0.785 118.851 119.800 -0.272 0.000 2.471 93 Q HA 0.049 4.389 4.340 0.000 0.000 0.241 93 Q C 0.797 176.737 176.000 -0.100 0.000 0.886 93 Q CA -0.112 55.622 55.803 -0.116 0.000 0.953 93 Q CB 0.383 29.062 28.738 -0.099 0.000 1.108 93 Q HN 0.301 nan 8.270 nan 0.000 0.575 94 N N 0.426 119.016 118.700 -0.182 0.000 2.417 94 N HA -0.180 4.560 4.740 0.000 0.000 0.187 94 N C 1.128 176.607 175.510 -0.052 0.000 1.027 94 N CA 0.950 53.926 53.050 -0.124 0.000 0.891 94 N CB -0.187 38.207 38.487 -0.154 0.000 0.956 94 N HN 0.284 nan 8.380 nan 0.000 0.442 95 Y N 1.999 122.284 120.300 -0.026 0.000 1.977 95 Y HA -0.266 4.284 4.550 -0.000 0.000 0.264 95 Y C 2.339 178.230 175.900 -0.015 0.000 1.167 95 Y CA 1.493 59.581 58.100 -0.019 0.000 1.102 95 Y CB -0.990 37.457 38.460 -0.022 0.000 0.948 95 Y HN 0.051 nan 8.280 nan 0.000 0.489 96 E N -0.284 120.021 120.200 0.176 0.000 2.197 96 E HA -0.207 4.143 4.350 0.000 0.000 0.205 96 E C 1.830 178.465 176.600 0.057 0.000 1.029 96 E CA 1.765 58.216 56.400 0.084 0.000 0.828 96 E CB -0.629 29.103 29.700 0.054 0.000 0.737 96 E HN 0.220 nan 8.360 nan 0.000 0.464 97 S N -0.297 115.433 115.700 0.048 0.000 2.894 97 S HA 0.076 4.546 4.470 0.000 0.000 0.231 97 S C 1.007 175.628 174.600 0.035 0.000 0.971 97 S CA 0.389 58.606 58.200 0.028 0.000 1.005 97 S CB -0.111 63.095 63.200 0.011 0.000 0.799 97 S HN 0.191 nan 8.310 nan 0.000 0.527 98 L N -0.536 120.718 121.223 0.051 0.000 3.066 98 L HA 0.139 4.479 4.340 0.000 0.000 0.272 98 L C 1.542 178.433 176.870 0.035 0.000 1.101 98 L CA 0.056 54.925 54.840 0.049 0.000 1.022 98 L CB -0.316 41.790 42.059 0.079 0.000 1.600 98 L HN 0.308 nan 8.230 nan 0.000 0.559 99 S N 1.387 117.106 115.700 0.032 0.000 2.592 99 S HA 0.090 4.560 4.470 0.000 0.000 0.247 99 S C 0.274 174.881 174.600 0.012 0.000 1.322 99 S CA 0.080 58.289 58.200 0.016 0.000 0.973 99 S CB 0.189 63.395 63.200 0.010 0.000 0.971 99 S HN 0.262 nan 8.310 nan 0.000 0.545 100 K N 0.424 120.828 120.400 0.007 0.000 3.098 100 K HA 0.610 4.930 4.320 0.000 0.000 0.204 100 K C -0.304 176.298 176.600 0.003 0.000 1.210 100 K CA -0.035 56.255 56.287 0.005 0.000 0.899 100 K CB 0.976 33.478 32.500 0.004 0.000 1.176 100 K HN 0.886 nan 8.250 nan 0.000 0.585 101 R N 0.000 120.502 120.500 0.003 0.000 2.786 101 R HA 0.000 4.340 4.340 0.000 0.000 0.208 101 R CA 0.000 nan 56.100 nan 0.000 0.921 101 R CB 0.000 nan 30.300 nan 0.000 0.687 101 R HN 0.000 nan 8.270 nan 0.000 0.535