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 1vqs_1_A DATA FIRST_RESID -5 DATA SEQUENCE HHHHHHXFYE IRTYRLKNGA IPAYLKVVED EGIEIQKSHL GELVGYFFSE DATA SEQUENCE IGPINEIVHI WAFSSLDDRA ERRARLXADP RWLSFLPKIR DLIEVAENKI DATA SEQUENCE XKPARFSPL 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 -5 H HA 0.000 nan 4.556 nan 0.000 0.296 -5 H C 0.000 175.247 175.328 -0.134 0.000 0.993 -5 H CA 0.000 55.982 56.048 -0.111 0.000 1.023 -5 H CB 0.000 29.741 29.762 -0.035 0.000 1.292 -4 H N -0.754 118.156 119.070 -0.267 0.000 2.985 -4 H HA 0.421 4.977 4.556 -0.001 0.000 0.360 -4 H C -1.311 173.868 175.328 -0.247 0.000 1.221 -4 H CA -0.704 55.156 56.048 -0.313 0.000 1.121 -4 H CB 1.400 30.913 29.762 -0.414 0.000 1.854 -4 H HN 0.170 nan 8.280 nan 0.000 0.551 -3 H N -0.707 118.365 119.070 0.002 0.000 2.707 -3 H HA 0.150 4.706 4.556 -0.001 0.000 0.359 -3 H C 1.834 177.241 175.328 0.131 0.000 1.113 -3 H CA 1.271 57.333 56.048 0.024 0.000 1.422 -3 H CB 0.923 30.722 29.762 0.062 0.000 1.443 -3 H HN 0.879 nan 8.280 nan 0.000 0.591 -2 H N 1.355 120.548 119.070 0.206 0.000 2.265 -2 H HA -0.110 4.445 4.556 -0.001 0.000 0.295 -2 H C 1.108 176.576 175.328 0.233 0.000 1.084 -2 H CA 1.741 57.891 56.048 0.169 0.000 1.261 -2 H CB -1.329 28.485 29.762 0.087 0.000 1.360 -2 H HN 0.866 nan 8.280 nan 0.000 0.487 -1 H N 0.080 119.247 119.070 0.161 0.000 2.604 -1 H HA 0.657 5.212 4.556 -0.001 0.000 0.306 -1 H C -0.110 175.303 175.328 0.142 0.000 1.075 -1 H CA 0.074 56.172 56.048 0.084 0.000 1.357 -1 H CB -0.340 29.442 29.762 0.034 0.000 1.426 -1 H HN 1.264 nan 8.280 nan 0.000 0.470 3 Y N 1.658 122.137 120.300 0.299 0.000 2.334 3 Y HA 0.379 4.928 4.550 -0.001 0.000 0.336 3 Y C 0.033 176.078 175.900 0.242 0.000 0.960 3 Y CA -0.801 57.428 58.100 0.215 0.000 1.164 3 Y CB 1.605 40.130 38.460 0.108 0.000 1.155 3 Y HN 0.474 nan 8.280 nan 0.000 0.478 4 E N 4.600 125.019 120.200 0.366 0.000 2.200 4 E HA 0.435 4.784 4.350 -0.001 0.000 0.283 4 E C -1.147 175.596 176.600 0.238 0.000 1.015 4 E CA -0.353 56.235 56.400 0.314 0.000 0.819 4 E CB 0.667 30.606 29.700 0.398 0.000 1.081 4 E HN 0.617 nan 8.360 nan 0.000 0.397 5 I N 5.365 126.022 120.570 0.145 0.000 2.355 5 I HA 0.344 4.514 4.170 -0.001 0.000 0.288 5 I C -0.031 176.070 176.117 -0.026 0.000 0.999 5 I CA -0.639 60.695 61.300 0.057 0.000 1.163 5 I CB 1.311 39.344 38.000 0.056 0.000 1.316 5 I HN 0.365 nan 8.210 nan 0.000 0.454 6 R N 4.330 124.716 120.500 -0.189 0.000 2.338 6 R HA 0.578 4.918 4.340 -0.001 0.000 0.317 6 R C -0.899 175.176 176.300 -0.375 0.000 0.968 6 R CA -0.566 55.342 56.100 -0.320 0.000 0.849 6 R CB 2.034 31.945 30.300 -0.648 0.000 1.128 6 R HN 0.461 nan 8.270 nan 0.000 0.448 7 T N 3.462 117.913 114.554 -0.172 0.000 2.809 7 T HA 0.425 4.774 4.350 -0.001 0.000 0.284 7 T C -1.209 173.561 174.700 0.117 0.000 0.992 7 T CA -0.550 61.501 62.100 -0.081 0.000 0.957 7 T CB 0.611 69.484 68.868 0.008 0.000 0.942 7 T HN 0.244 nan 8.240 nan 0.000 0.439 8 Y N 1.485 121.831 120.300 0.076 0.000 2.409 8 Y HA 0.556 5.105 4.550 -0.001 0.000 0.343 8 Y C 0.404 176.310 175.900 0.010 0.000 0.973 8 Y CA -1.907 56.222 58.100 0.047 0.000 1.064 8 Y CB 1.285 39.766 38.460 0.035 0.000 1.207 8 Y HN 0.451 nan 8.280 nan 0.000 0.452 9 R N 4.007 124.609 120.500 0.171 0.000 2.255 9 R HA 0.572 4.911 4.340 -0.001 0.000 0.326 9 R C -1.221 175.108 176.300 0.048 0.000 0.986 9 R CA -0.319 55.833 56.100 0.087 0.000 0.847 9 R CB 0.409 30.748 30.300 0.064 0.000 1.111 9 R HN 0.765 nan 8.270 nan 0.000 0.452 10 L N 3.043 124.279 121.223 0.020 0.000 2.416 10 L HA 0.338 4.677 4.340 -0.001 0.000 0.262 10 L C 0.270 177.144 176.870 0.008 0.000 1.093 10 L CA -1.078 53.756 54.840 -0.010 0.000 0.801 10 L CB 0.749 42.780 42.059 -0.046 0.000 1.191 10 L HN 0.535 nan 8.230 nan 0.000 0.459 11 K N 2.122 122.526 120.400 0.007 0.000 2.543 11 K HA -0.191 4.129 4.320 -0.001 0.000 0.279 11 K C -0.039 176.572 176.600 0.018 0.000 1.001 11 K CA 0.415 56.709 56.287 0.012 0.000 1.088 11 K CB 0.018 32.526 32.500 0.012 0.000 0.863 11 K HN 0.519 nan 8.250 nan 0.000 0.488 12 N N 3.161 121.872 118.700 0.018 0.000 2.411 12 N HA 0.112 4.851 4.740 -0.001 0.000 0.261 12 N C 0.844 176.368 175.510 0.023 0.000 1.248 12 N CA 1.725 54.788 53.050 0.022 0.000 0.885 12 N CB 0.269 38.768 38.487 0.020 0.000 1.062 12 N HN 0.766 nan 8.380 nan 0.000 0.471 13 G N 1.820 110.636 108.800 0.028 0.000 2.176 13 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.253 13 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.253 13 G C 0.768 175.685 174.900 0.028 0.000 0.979 13 G CA 0.497 45.613 45.100 0.026 0.000 0.641 13 G HN 0.948 nan 8.290 nan 0.000 0.530 14 A N -0.126 122.715 122.820 0.034 0.000 2.238 14 A HA 0.582 4.901 4.320 -0.001 0.000 0.208 14 A C 2.167 179.796 177.584 0.075 0.000 1.177 14 A CA 1.141 53.209 52.037 0.051 0.000 0.804 14 A CB -0.245 18.789 19.000 0.056 0.000 0.823 14 A HN 0.626 nan 8.150 nan 0.000 0.482 15 I N 0.411 121.008 120.570 0.045 0.000 2.127 15 I HA -0.196 3.973 4.170 -0.001 0.000 0.241 15 I C -0.501 175.625 176.117 0.016 0.000 1.075 15 I CA 1.563 62.884 61.300 0.035 0.000 1.334 15 I CB -1.019 36.974 38.000 -0.011 0.000 1.040 15 I HN 0.204 nan 8.210 nan 0.000 0.405 16 P HA -0.196 nan 4.420 nan 0.000 0.215 16 P C 1.462 178.764 177.300 0.004 0.000 1.157 16 P CA 1.991 65.061 63.100 -0.050 0.000 0.868 16 P CB -0.059 31.617 31.700 -0.040 0.000 0.788 17 A N -1.510 121.331 122.820 0.036 0.000 1.902 17 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 17 A C 2.326 179.953 177.584 0.072 0.000 1.181 17 A CA 1.553 53.614 52.037 0.041 0.000 0.623 17 A CB -1.913 17.111 19.000 0.040 0.000 0.818 17 A HN 0.181 nan 8.150 nan 0.000 0.443 18 Y N 0.523 120.828 120.300 0.008 0.000 2.114 18 Y HA -0.175 4.374 4.550 -0.001 0.000 0.284 18 Y C 1.970 177.904 175.900 0.056 0.000 1.143 18 Y CA 1.989 60.120 58.100 0.050 0.000 1.135 18 Y CB -0.307 38.206 38.460 0.088 0.000 0.980 18 Y HN 0.204 nan 8.280 nan 0.000 0.499 19 L N 0.397 121.715 121.223 0.159 0.000 2.131 19 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 19 L C 2.595 179.420 176.870 -0.075 0.000 1.092 19 L CA 1.819 56.669 54.840 0.016 0.000 0.759 19 L CB -0.562 41.484 42.059 -0.021 0.000 0.903 19 L HN 0.220 nan 8.230 nan 0.000 0.435 20 K N 0.015 120.387 120.400 -0.047 0.000 2.026 20 K HA -0.184 4.135 4.320 -0.001 0.000 0.208 20 K C 2.079 178.654 176.600 -0.041 0.000 1.048 20 K CA 1.500 57.760 56.287 -0.044 0.000 0.929 20 K CB -0.120 32.365 32.500 -0.026 0.000 0.713 20 K HN 0.090 nan 8.250 nan 0.000 0.439 21 V N 0.565 120.460 119.914 -0.032 0.000 2.548 21 V HA -0.147 3.972 4.120 -0.001 0.000 0.249 21 V C 2.024 178.176 176.094 0.096 0.000 1.055 21 V CA 1.294 63.618 62.300 0.040 0.000 1.065 21 V CB 0.190 32.031 31.823 0.030 0.000 0.681 21 V HN 0.232 nan 8.190 nan 0.000 0.462 22 V N 0.127 120.011 119.914 -0.050 0.000 2.295 22 V HA -0.270 3.849 4.120 -0.001 0.000 0.246 22 V C 2.422 178.409 176.094 -0.179 0.000 1.049 22 V CA 2.497 64.718 62.300 -0.131 0.000 1.024 22 V CB -0.675 30.968 31.823 -0.301 0.000 0.648 22 V HN 0.719 nan 8.190 nan 0.000 0.447 23 E N 0.109 120.212 120.200 -0.161 0.000 2.058 23 E HA -0.284 4.066 4.350 -0.001 0.000 0.194 23 E C 1.807 178.350 176.600 -0.096 0.000 0.997 23 E CA 1.805 58.123 56.400 -0.137 0.000 0.801 23 E CB -0.087 29.546 29.700 -0.110 0.000 0.746 23 E HN 0.593 nan 8.360 nan 0.000 0.450 24 D N -0.594 119.768 120.400 -0.063 0.000 2.224 24 D HA -0.095 4.544 4.640 -0.001 0.000 0.205 24 D C 1.581 177.859 176.300 -0.037 0.000 0.965 24 D CA 1.033 55.011 54.000 -0.037 0.000 0.852 24 D CB 0.174 40.967 40.800 -0.011 0.000 0.947 24 D HN 0.354 nan 8.370 nan 0.000 0.494 25 E N -1.288 118.875 120.200 -0.062 0.000 2.571 25 E HA 0.105 4.455 4.350 -0.001 0.000 0.204 25 E C 1.838 178.238 176.600 -0.332 0.000 0.851 25 E CA 0.343 56.691 56.400 -0.087 0.000 1.358 25 E CB 0.218 29.971 29.700 0.087 0.000 1.327 25 E HN 0.111 nan 8.360 nan 0.000 0.665 26 G N 1.164 109.555 108.800 -0.682 0.000 2.459 26 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.213 26 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.213 26 G C 1.400 176.150 174.900 -0.250 0.000 1.155 26 G CA 0.358 44.813 45.100 -1.075 0.000 0.811 26 G HN 0.225 nan 8.290 nan 0.000 0.534 27 I N 0.759 121.228 120.570 -0.168 0.000 2.394 27 I HA -0.009 4.161 4.170 -0.001 0.000 0.251 27 I C 2.362 178.492 176.117 0.021 0.000 1.136 27 I CA 1.004 62.294 61.300 -0.018 0.000 1.425 27 I CB 0.050 37.992 38.000 -0.096 0.000 1.079 27 I HN 0.018 nan 8.210 nan 0.000 0.425 28 E N 0.318 120.501 120.200 -0.028 0.000 2.106 28 E HA -0.135 4.214 4.350 -0.001 0.000 0.192 28 E C 2.339 178.937 176.600 -0.005 0.000 0.984 28 E CA 1.280 57.673 56.400 -0.012 0.000 0.806 28 E CB -0.287 29.396 29.700 -0.028 0.000 0.750 28 E HN 0.525 nan 8.360 nan 0.000 0.458 29 I N 0.960 121.535 120.570 0.009 0.000 2.163 29 I HA -0.320 3.850 4.170 -0.001 0.000 0.243 29 I C 2.804 178.916 176.117 -0.008 0.000 1.085 29 I CA 1.296 62.627 61.300 0.051 0.000 1.347 29 I CB -0.274 37.841 38.000 0.192 0.000 1.044 29 I HN 0.113 nan 8.210 nan 0.000 0.408 30 Q N 1.169 120.915 119.800 -0.090 0.000 2.050 30 Q HA -0.247 4.093 4.340 -0.001 0.000 0.202 30 Q C 2.212 178.155 176.000 -0.095 0.000 0.980 30 Q CA 1.761 57.392 55.803 -0.287 0.000 0.840 30 Q CB 0.072 28.710 28.738 -0.167 0.000 0.898 30 Q HN 0.384 nan 8.270 nan 0.000 0.424 31 K N -0.024 120.456 120.400 0.133 0.000 2.103 31 K HA -0.155 4.164 4.320 -0.001 0.000 0.207 31 K C 2.260 178.891 176.600 0.051 0.000 1.048 31 K CA 1.522 57.937 56.287 0.213 0.000 0.930 31 K CB -0.192 32.415 32.500 0.178 0.000 0.716 31 K HN 0.266 nan 8.250 nan 0.000 0.444 32 S N 0.432 116.102 115.700 -0.051 0.000 2.399 32 S HA -0.175 4.294 4.470 -0.001 0.000 0.231 32 S C 1.761 176.207 174.600 -0.257 0.000 1.022 32 S CA 0.945 59.046 58.200 -0.165 0.000 0.983 32 S CB -0.362 62.692 63.200 -0.242 0.000 0.803 32 S HN 0.328 nan 8.310 nan 0.000 0.480 33 H N 0.803 119.814 119.070 -0.100 0.000 2.418 33 H HA 0.331 4.887 4.556 -0.001 0.000 0.300 33 H C 2.057 177.334 175.328 -0.085 0.000 1.041 33 H CA 1.143 57.122 56.048 -0.115 0.000 1.364 33 H CB -0.083 29.558 29.762 -0.201 0.000 1.439 33 H HN 0.372 nan 8.280 nan 0.000 0.540 34 L N -0.360 120.860 121.223 -0.005 0.000 2.341 34 L HA 0.090 4.429 4.340 -0.001 0.000 0.214 34 L C 1.862 178.792 176.870 0.099 0.000 1.115 34 L CA 0.737 55.582 54.840 0.008 0.000 0.820 34 L CB -0.093 41.725 42.059 -0.400 0.000 0.944 34 L HN 0.446 nan 8.230 nan 0.000 0.452 35 G N 0.628 109.491 108.800 0.105 0.000 4.315 35 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.280 35 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.280 35 G C 0.289 175.263 174.900 0.124 0.000 1.649 35 G CA 0.153 45.303 45.100 0.082 0.000 1.108 35 G HN 0.339 nan 8.290 nan 0.000 0.667 36 E N 1.133 121.371 120.200 0.064 0.000 2.079 36 E HA 0.511 4.861 4.350 -0.001 0.000 0.252 36 E C -0.263 176.309 176.600 -0.046 0.000 0.992 36 E CA -0.779 55.611 56.400 -0.018 0.000 0.829 36 E CB 0.307 29.942 29.700 -0.108 0.000 1.158 36 E HN 0.456 nan 8.360 nan 0.000 0.435 37 L N 4.899 126.012 121.223 -0.183 0.000 2.462 37 L HA 0.038 4.377 4.340 -0.001 0.000 0.272 37 L C 0.261 176.890 176.870 -0.401 0.000 1.166 37 L CA 0.544 54.945 54.840 -0.732 0.000 0.880 37 L CB 1.345 42.927 42.059 -0.795 0.000 1.142 37 L HN 0.411 nan 8.230 nan 0.000 0.473 38 V N 4.186 123.862 119.914 -0.396 0.000 2.521 38 V HA 0.493 4.612 4.120 -0.001 0.000 0.239 38 V C 0.980 176.976 176.094 -0.162 0.000 1.053 38 V CA 0.865 63.072 62.300 -0.153 0.000 1.073 38 V CB -0.047 31.787 31.823 0.019 0.000 0.746 38 V HN 0.945 nan 8.190 nan 0.000 0.476 39 G N -1.884 106.754 108.800 -0.270 0.000 2.673 39 G HA2 0.542 4.502 3.960 -0.001 0.000 0.292 39 G HA3 0.542 4.502 3.960 -0.001 0.000 0.292 39 G C -2.506 171.999 174.900 -0.658 0.000 1.450 39 G CA -0.318 44.511 45.100 -0.451 0.000 0.837 39 G HN -0.107 nan 8.290 nan 0.000 0.505 40 Y N 0.545 120.146 120.300 -1.165 0.000 2.307 40 Y HA 0.678 5.228 4.550 -0.001 0.000 0.323 40 Y C -1.536 173.962 175.900 -0.670 0.000 1.100 40 Y CA -1.399 56.321 58.100 -0.635 0.000 1.140 40 Y CB 1.307 39.582 38.460 -0.308 0.000 1.159 40 Y HN 0.490 nan 8.280 nan 0.000 0.436 41 F N 5.687 125.777 119.950 0.233 0.000 2.603 41 F HA 0.707 5.233 4.527 -0.001 0.000 0.317 41 F C -0.786 175.173 175.800 0.265 0.000 1.066 41 F CA -1.374 56.722 58.000 0.159 0.000 0.941 41 F CB 1.651 40.649 39.000 -0.004 0.000 1.291 41 F HN 0.251 nan 8.300 nan 0.000 0.472 42 F N -1.777 118.356 119.950 0.306 0.000 2.603 42 F HA 0.799 5.326 4.527 -0.001 0.000 0.317 42 F C -0.275 175.609 175.800 0.140 0.000 1.066 42 F CA -1.561 56.557 58.000 0.196 0.000 0.941 42 F CB 0.685 39.792 39.000 0.179 0.000 1.291 42 F HN 0.296 nan 8.300 nan 0.000 0.472 43 S N 1.133 116.987 115.700 0.256 0.000 2.558 43 S HA 0.123 4.592 4.470 -0.001 0.000 0.291 43 S C 0.549 175.195 174.600 0.075 0.000 1.306 43 S CA 0.345 58.617 58.200 0.120 0.000 1.056 43 S CB 0.993 64.284 63.200 0.153 0.000 0.836 43 S HN 0.852 nan 8.310 nan 0.000 0.504 44 E N 1.719 121.918 120.200 -0.002 0.000 3.155 44 E HA 0.317 4.666 4.350 -0.001 0.000 0.208 44 E C -0.583 176.024 176.600 0.011 0.000 1.060 44 E CA 0.274 56.678 56.400 0.006 0.000 1.522 44 E CB 0.286 29.953 29.700 -0.054 0.000 1.433 44 E HN 0.639 nan 8.360 nan 0.000 0.709 45 I N 0.881 121.445 120.570 -0.011 0.000 2.499 45 I HA 0.701 4.870 4.170 -0.001 0.000 0.288 45 I C 0.237 176.348 176.117 -0.010 0.000 1.048 45 I CA -0.251 61.046 61.300 -0.005 0.000 1.062 45 I CB 1.964 39.956 38.000 -0.013 0.000 1.238 45 I HN 0.392 nan 8.210 nan 0.000 0.426 46 G N 6.351 115.151 108.800 0.001 0.000 2.225 46 G HA2 0.000 3.960 3.960 -0.001 0.000 0.203 46 G HA3 0.000 3.960 3.960 -0.001 0.000 0.203 46 G C -3.026 171.882 174.900 0.013 0.000 1.335 46 G CA -0.968 44.132 45.100 0.000 0.000 1.183 46 G HN 0.395 nan 8.290 nan 0.000 0.488 47 P HA 0.480 nan 4.420 nan 0.000 0.265 47 P C -0.087 177.238 177.300 0.041 0.000 1.193 47 P CA 0.095 63.212 63.100 0.028 0.000 0.765 47 P CB 0.393 32.111 31.700 0.030 0.000 0.823 48 I N 2.609 123.206 120.570 0.045 0.000 2.577 48 I HA 0.137 4.307 4.170 -0.001 0.000 0.300 48 I C 0.715 176.870 176.117 0.064 0.000 0.990 48 I CA -0.577 60.758 61.300 0.059 0.000 1.283 48 I CB 0.534 38.564 38.000 0.050 0.000 1.411 48 I HN 0.452 nan 8.210 nan 0.000 0.515 49 N N 2.350 121.098 118.700 0.080 0.000 2.741 49 N HA -0.201 4.539 4.740 -0.001 0.000 0.250 49 N C -0.237 175.316 175.510 0.071 0.000 1.115 49 N CA 0.792 53.883 53.050 0.070 0.000 0.724 49 N CB -1.078 37.437 38.487 0.046 0.000 1.090 49 N HN 0.703 nan 8.380 nan 0.000 0.558 50 E N 0.432 120.690 120.200 0.098 0.000 2.191 50 E HA 0.480 4.829 4.350 -0.001 0.000 0.278 50 E C -0.407 176.270 176.600 0.130 0.000 0.972 50 E CA -0.651 55.806 56.400 0.096 0.000 0.804 50 E CB 0.941 30.689 29.700 0.080 0.000 1.110 50 E HN 0.037 nan 8.360 nan 0.000 0.394 51 I N 4.188 124.817 120.570 0.097 0.000 2.441 51 I HA 0.336 4.505 4.170 -0.001 0.000 0.295 51 I C -0.582 175.554 176.117 0.032 0.000 0.994 51 I CA -0.847 60.517 61.300 0.106 0.000 1.144 51 I CB 1.507 39.530 38.000 0.039 0.000 1.314 51 I HN 0.330 nan 8.210 nan 0.000 0.445 52 V N 6.575 126.533 119.914 0.073 0.000 2.531 52 V HA 0.441 4.560 4.120 -0.001 0.000 0.301 52 V C -0.725 175.364 176.094 -0.008 0.000 1.034 52 V CA -0.623 61.695 62.300 0.029 0.000 0.865 52 V CB 1.930 33.818 31.823 0.108 0.000 0.995 52 V HN 0.945 nan 8.190 nan 0.000 0.424 53 H N 3.277 122.150 119.070 -0.328 0.000 2.768 53 H HA 0.875 5.430 4.556 -0.001 0.000 0.371 53 H C -1.329 173.898 175.328 -0.167 0.000 1.151 53 H CA -1.144 54.624 56.048 -0.467 0.000 1.165 53 H CB 2.112 31.255 29.762 -1.031 0.000 1.722 53 H HN 0.463 nan 8.280 nan 0.000 0.543 54 I N 2.164 122.613 120.570 -0.201 0.000 2.533 54 I HA 0.275 4.445 4.170 -0.001 0.000 0.290 54 I C -1.401 174.531 176.117 -0.309 0.000 1.056 54 I CA -0.570 60.685 61.300 -0.074 0.000 1.057 54 I CB 1.661 39.704 38.000 0.071 0.000 1.240 54 I HN 0.535 nan 8.210 nan 0.000 0.423 55 W N 4.187 125.483 121.300 -0.007 0.000 2.819 55 W HA 0.754 5.414 4.660 -0.001 0.000 0.337 55 W C -0.369 175.909 176.519 -0.402 0.000 1.077 55 W CA -0.577 56.645 57.345 -0.205 0.000 1.226 55 W CB 1.988 31.317 29.460 -0.219 0.000 1.419 55 W HN 0.428 nan 8.180 nan 0.000 0.502 56 A N 2.770 125.338 122.820 -0.419 0.000 2.317 56 A HA 0.922 5.241 4.320 -0.001 0.000 0.327 56 A C -1.696 175.467 177.584 -0.703 0.000 1.178 56 A CA -0.432 51.229 52.037 -0.626 0.000 0.817 56 A CB 0.466 19.096 19.000 -0.617 0.000 1.189 56 A HN 0.483 nan 8.150 nan 0.000 0.489 57 F N 0.678 120.582 119.950 -0.076 0.000 2.578 57 F HA 0.366 4.892 4.527 -0.001 0.000 0.311 57 F C 1.331 177.168 175.800 0.060 0.000 1.094 57 F CA -0.394 57.611 58.000 0.008 0.000 0.923 57 F CB 2.471 41.478 39.000 0.013 0.000 1.230 57 F HN 0.510 nan 8.300 nan 0.000 0.450 58 S N 0.340 116.171 115.700 0.218 0.000 2.423 58 S HA -0.011 4.459 4.470 -0.001 0.000 0.231 58 S C 0.434 175.172 174.600 0.230 0.000 1.014 58 S CA 1.036 59.323 58.200 0.145 0.000 0.965 58 S CB -0.176 63.070 63.200 0.077 0.000 0.785 58 S HN 0.692 nan 8.310 nan 0.000 0.495 59 S N -1.117 114.692 115.700 0.181 0.000 2.587 59 S HA 0.491 4.960 4.470 -0.001 0.000 0.269 59 S C 0.213 174.668 174.600 -0.243 0.000 1.154 59 S CA -0.863 57.337 58.200 0.002 0.000 0.824 59 S CB 0.390 63.590 63.200 -0.001 0.000 1.118 59 S HN 0.056 nan 8.310 nan 0.000 0.462 60 L N 0.632 121.549 121.223 -0.509 0.000 2.217 60 L HA 0.032 4.372 4.340 -0.001 0.000 0.211 60 L C 1.566 178.253 176.870 -0.304 0.000 1.107 60 L CA 1.058 55.622 54.840 -0.461 0.000 0.783 60 L CB -0.657 41.095 42.059 -0.511 0.000 0.919 60 L HN 0.679 nan 8.230 nan 0.000 0.442 61 D N 0.113 120.382 120.400 -0.218 0.000 2.117 61 D HA -0.208 4.432 4.640 -0.001 0.000 0.197 61 D C 1.736 177.950 176.300 -0.143 0.000 0.987 61 D CA 1.281 55.189 54.000 -0.153 0.000 0.829 61 D CB -0.085 40.655 40.800 -0.100 0.000 0.961 61 D HN 0.263 nan 8.370 nan 0.000 0.460 62 D N 0.140 120.469 120.400 -0.119 0.000 2.117 62 D HA -0.129 4.510 4.640 -0.001 0.000 0.198 62 D C 2.018 178.228 176.300 -0.151 0.000 0.982 62 D CA 0.829 54.785 54.000 -0.073 0.000 0.828 62 D CB 0.126 40.932 40.800 0.010 0.000 0.967 62 D HN -0.006 nan 8.370 nan 0.000 0.464 63 R N 0.070 120.370 120.500 -0.334 0.000 2.094 63 R HA -0.212 4.128 4.340 -0.001 0.000 0.239 63 R C 2.143 178.154 176.300 -0.481 0.000 1.137 63 R CA 1.742 57.372 56.100 -0.783 0.000 0.943 63 R CB -0.459 29.153 30.300 -1.148 0.000 0.850 63 R HN 0.208 nan 8.270 nan 0.000 0.433 64 A N 1.010 123.630 122.820 -0.334 0.000 1.883 64 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 64 A C 1.967 179.447 177.584 -0.173 0.000 1.186 64 A CA 1.823 53.722 52.037 -0.231 0.000 0.624 64 A CB -0.531 18.363 19.000 -0.178 0.000 0.822 64 A HN 0.588 nan 8.150 nan 0.000 0.444 65 E N -0.573 119.544 120.200 -0.139 0.000 2.051 65 E HA -0.207 4.143 4.350 -0.001 0.000 0.192 65 E C 2.358 178.906 176.600 -0.087 0.000 0.991 65 E CA 1.256 57.601 56.400 -0.091 0.000 0.799 65 E CB -0.206 29.457 29.700 -0.061 0.000 0.748 65 E HN 0.553 nan 8.360 nan 0.000 0.449 66 R N 0.563 121.009 120.500 -0.090 0.000 2.081 66 R HA -0.057 4.282 4.340 -0.001 0.000 0.235 66 R C 2.436 178.656 176.300 -0.134 0.000 1.131 66 R CA 1.113 57.180 56.100 -0.054 0.000 0.960 66 R CB -0.151 30.163 30.300 0.022 0.000 0.856 66 R HN 0.068 nan 8.270 nan 0.000 0.436 67 R N 0.125 120.508 120.500 -0.195 0.000 2.115 67 R HA -0.025 4.314 4.340 -0.001 0.000 0.230 67 R C 2.299 178.480 176.300 -0.199 0.000 1.111 67 R CA 1.140 57.104 56.100 -0.228 0.000 0.976 67 R CB -0.257 29.908 30.300 -0.225 0.000 0.870 67 R HN 0.203 nan 8.270 nan 0.000 0.445 68 A N 1.391 124.119 122.820 -0.153 0.000 1.902 68 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 68 A C 2.071 179.570 177.584 -0.142 0.000 1.181 68 A CA 1.148 53.114 52.037 -0.119 0.000 0.623 68 A CB -0.321 18.626 19.000 -0.088 0.000 0.818 68 A HN 0.212 nan 8.150 nan 0.000 0.443 69 R N -1.235 119.170 120.500 -0.158 0.000 2.092 69 R HA -0.004 4.335 4.340 -0.001 0.000 0.231 69 R C 1.102 177.079 176.300 -0.539 0.000 1.119 69 R CA 0.618 56.602 56.100 -0.193 0.000 0.970 69 R CB -0.746 29.542 30.300 -0.020 0.000 0.864 69 R HN 0.502 nan 8.270 nan 0.000 0.440 73 D N 1.425 121.827 120.400 0.003 0.000 2.339 73 D HA 0.357 4.997 4.640 -0.001 0.000 0.256 73 D C -1.470 174.918 176.300 0.147 0.000 1.214 73 D CA -1.598 52.454 54.000 0.085 0.000 0.877 73 D CB 1.451 42.318 40.800 0.111 0.000 1.111 73 D HN 0.060 nan 8.370 nan 0.000 0.478 74 P HA -0.122 nan 4.420 nan 0.000 0.217 74 P C 1.147 178.523 177.300 0.127 0.000 1.148 74 P CA 1.083 64.243 63.100 0.100 0.000 0.828 74 P CB 0.269 32.012 31.700 0.071 0.000 0.783 75 R N -1.728 118.870 120.500 0.163 0.000 2.092 75 R HA -0.112 4.228 4.340 -0.001 0.000 0.231 75 R C 2.413 178.876 176.300 0.271 0.000 1.119 75 R CA 1.282 57.492 56.100 0.183 0.000 0.970 75 R CB -0.811 29.596 30.300 0.179 0.000 0.864 75 R HN 0.367 nan 8.270 nan 0.000 0.440 76 W N 1.462 122.818 121.300 0.093 0.000 2.409 76 W HA -0.099 4.561 4.660 -0.000 0.000 0.299 76 W C 1.427 178.034 176.519 0.146 0.000 1.203 76 W CA 0.980 58.403 57.345 0.130 0.000 1.298 76 W CB -0.023 29.471 29.460 0.057 0.000 1.127 76 W HN 0.063 nan 8.180 nan 0.000 0.528 77 L N 0.602 121.912 121.223 0.144 0.000 2.127 77 L HA -0.243 4.096 4.340 -0.001 0.000 0.211 77 L C 2.510 179.352 176.870 -0.046 0.000 1.089 77 L CA 1.404 56.249 54.840 0.008 0.000 0.757 77 L CB -0.994 41.095 42.059 0.051 0.000 0.899 77 L HN -0.156 nan 8.230 nan 0.000 0.434 78 S N -0.538 115.168 115.700 0.010 0.000 2.406 78 S HA -0.124 4.346 4.470 -0.001 0.000 0.228 78 S C 1.694 176.271 174.600 -0.038 0.000 1.020 78 S CA 0.885 59.082 58.200 -0.005 0.000 0.965 78 S CB -0.224 62.999 63.200 0.039 0.000 0.798 78 S HN 0.391 nan 8.310 nan 0.000 0.488 79 F N 2.371 122.204 119.950 -0.195 0.000 2.187 79 F HA 0.119 4.645 4.527 -0.001 0.000 0.295 79 F C 1.678 177.253 175.800 -0.375 0.000 1.091 79 F CA 0.828 58.662 58.000 -0.277 0.000 1.308 79 F CB -0.468 38.330 39.000 -0.336 0.000 1.030 79 F HN 0.052 nan 8.300 nan 0.000 0.487 80 L N 0.716 121.549 121.223 -0.649 0.000 2.043 80 L HA -0.203 4.136 4.340 -0.001 0.000 0.212 80 L C -0.524 176.019 176.870 -0.545 0.000 1.075 80 L CA 1.548 55.966 54.840 -0.703 0.000 0.752 80 L CB -2.065 39.706 42.059 -0.481 0.000 0.891 80 L HN 0.138 nan 8.230 nan 0.000 0.432 81 P HA -0.184 nan 4.420 nan 0.000 0.221 81 P C 1.038 178.151 177.300 -0.311 0.000 1.145 81 P CA 1.342 64.276 63.100 -0.277 0.000 0.795 81 P CB -0.051 31.534 31.700 -0.191 0.000 0.775 82 K N -0.622 119.494 120.400 -0.473 0.000 2.366 82 K HA 0.058 4.378 4.320 -0.001 0.000 0.198 82 K C 1.746 178.107 176.600 -0.398 0.000 1.044 82 K CA 0.974 57.005 56.287 -0.425 0.000 0.973 82 K CB -0.167 32.043 32.500 -0.484 0.000 0.767 82 K HN 0.343 nan 8.250 nan 0.000 0.475 83 I N -3.678 116.608 120.570 -0.474 0.000 4.403 83 I HA 0.162 4.331 4.170 -0.001 0.000 0.331 83 I C 2.004 178.053 176.117 -0.113 0.000 1.327 83 I CA -0.314 60.862 61.300 -0.206 0.000 1.175 83 I CB 0.167 38.077 38.000 -0.150 0.000 1.165 83 I HN -0.175 nan 8.210 nan 0.000 0.413 84 R N 1.768 122.158 120.500 -0.184 0.000 2.127 84 R HA -0.143 4.197 4.340 -0.001 0.000 0.238 84 R C 0.847 177.095 176.300 -0.087 0.000 1.134 84 R CA 2.231 58.251 56.100 -0.133 0.000 0.975 84 R CB -0.029 30.183 30.300 -0.146 0.000 0.865 84 R HN 0.417 nan 8.270 nan 0.000 0.447 85 D N -0.460 119.895 120.400 -0.075 0.000 2.369 85 D HA 0.027 4.666 4.640 -0.001 0.000 0.211 85 D C 1.522 177.808 176.300 -0.024 0.000 1.077 85 D CA 0.218 54.189 54.000 -0.049 0.000 0.842 85 D CB 0.373 41.144 40.800 -0.049 0.000 0.947 85 D HN 0.281 nan 8.370 nan 0.000 0.509 86 L N 0.157 121.378 121.223 -0.002 0.000 2.270 86 L HA 0.150 4.489 4.340 -0.001 0.000 0.210 86 L C 0.968 177.847 176.870 0.016 0.000 1.104 86 L CA 0.507 55.371 54.840 0.041 0.000 0.804 86 L CB 0.052 42.195 42.059 0.140 0.000 0.937 86 L HN -0.126 nan 8.230 nan 0.000 0.450 87 I N 0.159 120.720 120.570 -0.016 0.000 2.371 87 I HA 0.010 4.179 4.170 -0.001 0.000 0.290 87 I C 1.042 177.124 176.117 -0.058 0.000 1.028 87 I CA 0.128 61.382 61.300 -0.077 0.000 1.345 87 I CB 1.449 39.323 38.000 -0.210 0.000 1.407 87 I HN 0.120 nan 8.210 nan 0.000 0.501 88 E N 4.104 124.286 120.200 -0.030 0.000 2.079 88 E HA 0.113 4.463 4.350 -0.001 0.000 0.191 88 E C -0.289 176.305 176.600 -0.010 0.000 0.961 88 E CA 0.788 57.179 56.400 -0.015 0.000 0.823 88 E CB 0.603 30.303 29.700 0.001 0.000 0.789 88 E HN 0.372 nan 8.360 nan 0.000 0.459 89 V N 0.294 120.213 119.914 0.010 0.000 2.876 89 V HA 0.697 4.816 4.120 -0.001 0.000 0.312 89 V C -0.990 175.148 176.094 0.073 0.000 1.085 89 V CA -0.806 61.513 62.300 0.031 0.000 0.945 89 V CB 1.824 33.671 31.823 0.040 0.000 1.017 89 V HN 0.224 nan 8.190 nan 0.000 0.428 90 A N 3.375 126.249 122.820 0.091 0.000 2.572 90 A HA 0.969 5.288 4.320 -0.001 0.000 0.295 90 A C -0.954 176.733 177.584 0.171 0.000 1.072 90 A CA -0.515 51.644 52.037 0.204 0.000 0.691 90 A CB 2.106 21.188 19.000 0.136 0.000 1.291 90 A HN 1.050 nan 8.150 nan 0.000 0.404 91 E N 0.786 121.108 120.200 0.204 0.000 2.429 91 E HA 0.715 5.064 4.350 -0.001 0.000 0.276 91 E C -1.322 175.351 176.600 0.122 0.000 0.953 91 E CA -0.974 55.503 56.400 0.128 0.000 0.787 91 E CB 1.844 31.595 29.700 0.085 0.000 1.307 91 E HN 0.676 nan 8.360 nan 0.000 0.458 92 N N 0.474 119.225 118.700 0.085 0.000 2.416 92 N HA 0.455 5.194 4.740 -0.001 0.000 0.276 92 N C -1.548 173.995 175.510 0.055 0.000 1.261 92 N CA -0.923 52.165 53.050 0.063 0.000 0.790 92 N CB 2.138 40.667 38.487 0.069 0.000 1.554 92 N HN 0.728 nan 8.380 nan 0.000 0.481 93 K N 0.012 120.448 120.400 0.060 0.000 2.536 93 K HA 0.581 4.900 4.320 -0.001 0.000 0.269 93 K C -1.089 175.571 176.600 0.100 0.000 0.965 93 K CA -0.878 55.449 56.287 0.067 0.000 0.860 93 K CB 1.669 34.205 32.500 0.059 0.000 1.423 93 K HN 0.311 nan 8.250 nan 0.000 0.438 97 P HA 0.259 nan 4.420 nan 0.000 0.280 97 P C -0.710 176.438 177.300 -0.254 0.000 1.244 97 P CA -0.458 62.519 63.100 -0.205 0.000 0.784 97 P CB 1.088 32.729 31.700 -0.099 0.000 0.913 98 A N 3.739 126.336 122.820 -0.372 0.000 2.448 98 A HA 0.031 4.351 4.320 -0.001 0.000 0.239 98 A C 1.556 178.814 177.584 -0.543 0.000 1.080 98 A CA -0.118 51.580 52.037 -0.566 0.000 0.779 98 A CB 0.034 18.345 19.000 -1.148 0.000 1.026 98 A HN 0.581 nan 8.150 nan 0.000 0.499 99 R N -0.104 120.094 120.500 -0.503 0.000 2.152 99 R HA -0.135 4.204 4.340 -0.001 0.000 0.232 99 R C 0.724 176.963 176.300 -0.101 0.000 1.117 99 R CA 2.001 57.844 56.100 -0.428 0.000 0.981 99 R CB -0.378 29.654 30.300 -0.447 0.000 0.870 99 R HN 0.852 nan 8.270 nan 0.000 0.451 100 F N -1.683 118.255 119.950 -0.020 0.000 2.641 100 F HA 0.366 4.892 4.527 -0.001 0.000 0.302 100 F C 0.413 176.216 175.800 0.005 0.000 1.098 100 F CA -0.869 57.139 58.000 0.014 0.000 1.318 100 F CB -0.017 38.980 39.000 -0.005 0.000 1.035 100 F HN -0.285 nan 8.300 nan 0.000 0.551 101 S N 2.146 117.718 115.700 -0.214 0.000 2.531 101 S HA 0.243 4.713 4.470 -0.001 0.000 0.279 101 S C -1.129 173.456 174.600 -0.025 0.000 1.305 101 S CA -1.002 57.118 58.200 -0.134 0.000 1.058 101 S CB 0.820 63.875 63.200 -0.241 0.000 0.899 101 S HN 0.055 nan 8.310 nan 0.000 0.493 102 P HA 0.074 nan 4.420 nan 0.000 0.222 102 P C -0.071 177.234 177.300 0.009 0.000 1.147 102 P CA 0.756 63.866 63.100 0.016 0.000 0.790 102 P CB 0.153 31.863 31.700 0.017 0.000 0.780 103 L N 0.000 121.198 121.223 -0.042 0.000 2.949 103 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 103 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 103 L CB 0.000 41.958 42.059 -0.168 0.000 0.961 103 L HN 0.000 nan 8.230 nan 0.000 0.502