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 2xzn_1_7 DATA FIRST_RESID 2 DATA SEQUENCE VHVLKATKIR IYKQLLQDGV FVLKKDFEGH HEETGVPNLH CYILVRSLKD DATA SEQUENCE RGFLEEIFNW GFTYYYLNKE GCEYLKTKLG ISADNVIPKT FKASNVNFIS DATA SEQUENCE KEED 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.125 176.094 0.051 0.000 1.182 2 V CA 0.000 62.312 62.300 0.020 0.000 1.235 2 V CB 0.000 31.854 31.823 0.051 0.000 1.184 3 H N 2.538 121.695 119.070 0.146 0.000 2.732 3 H HA 0.501 5.058 4.556 0.000 0.000 0.351 3 H C -0.424 175.004 175.328 0.166 0.000 1.090 3 H CA 0.256 56.379 56.048 0.125 0.000 1.431 3 H CB 2.096 31.906 29.762 0.080 0.000 1.447 3 H HN 0.417 nan 8.280 nan 0.000 0.582 4 V N 6.119 126.174 119.914 0.234 0.000 2.304 4 V HA 0.106 4.227 4.120 0.000 0.000 0.278 4 V C 0.488 176.581 176.094 -0.001 0.000 1.018 4 V CA -0.653 61.689 62.300 0.070 0.000 0.814 4 V CB 0.818 32.712 31.823 0.118 0.000 1.021 4 V HN 0.504 nan 8.190 nan 0.000 0.440 5 L N 3.422 124.583 121.223 -0.104 0.000 2.581 5 L HA -0.017 4.323 4.340 0.000 0.000 0.299 5 L C 1.837 178.681 176.870 -0.044 0.000 1.261 5 L CA 0.317 55.111 54.840 -0.076 0.000 0.866 5 L CB 0.042 42.035 42.059 -0.110 0.000 1.113 5 L HN 0.650 nan 8.230 nan 0.000 0.514 6 K N 2.043 122.423 120.400 -0.033 0.000 2.002 6 K HA -0.164 4.157 4.320 0.000 0.000 0.209 6 K C 1.967 178.552 176.600 -0.025 0.000 1.048 6 K CA 1.531 57.803 56.287 -0.024 0.000 0.930 6 K CB -0.094 32.386 32.500 -0.034 0.000 0.714 6 K HN 0.824 nan 8.250 nan 0.000 0.438 7 A N 0.422 123.221 122.820 -0.034 0.000 1.972 7 A HA -0.138 4.182 4.320 0.000 0.000 0.219 7 A C 2.100 179.669 177.584 -0.025 0.000 1.169 7 A CA 2.078 54.097 52.037 -0.030 0.000 0.635 7 A CB -0.841 18.139 19.000 -0.033 0.000 0.810 7 A HN 0.401 nan 8.150 nan 0.000 0.446 8 T N -0.402 114.127 114.554 -0.041 0.000 2.674 8 T HA -0.151 4.200 4.350 0.000 0.000 0.265 8 T C 1.997 176.691 174.700 -0.009 0.000 1.039 8 T CA 1.678 63.748 62.100 -0.050 0.000 1.150 8 T CB -0.184 68.610 68.868 -0.125 0.000 0.864 8 T HN 0.596 nan 8.240 nan 0.000 0.427 9 K N 0.594 121.011 120.400 0.027 0.000 2.020 9 K HA -0.118 4.202 4.320 0.000 0.000 0.212 9 K C 2.213 178.948 176.600 0.225 0.000 1.050 9 K CA 1.529 57.906 56.287 0.150 0.000 0.929 9 K CB -0.376 32.210 32.500 0.143 0.000 0.714 9 K HN 0.335 nan 8.250 nan 0.000 0.443 10 I N 0.374 120.992 120.570 0.081 0.000 2.099 10 I HA -0.294 3.876 4.170 0.000 0.000 0.239 10 I C 2.579 178.727 176.117 0.051 0.000 1.066 10 I CA 1.168 62.493 61.300 0.042 0.000 1.324 10 I CB -0.498 37.491 38.000 -0.019 0.000 1.037 10 I HN 0.163 nan 8.210 nan 0.000 0.401 11 R N 1.747 122.257 120.500 0.017 0.000 2.134 11 R HA -0.197 4.143 4.340 0.000 0.000 0.248 11 R C 1.955 178.249 176.300 -0.010 0.000 1.143 11 R CA 1.918 58.019 56.100 0.002 0.000 0.957 11 R CB -1.067 29.230 30.300 -0.005 0.000 0.867 11 R HN 0.408 nan 8.270 nan 0.000 0.441 12 I N -0.758 119.791 120.570 -0.035 0.000 2.072 12 I HA -0.316 3.854 4.170 0.000 0.000 0.235 12 I C 1.933 177.936 176.117 -0.190 0.000 1.058 12 I CA 1.704 62.900 61.300 -0.173 0.000 1.320 12 I CB -0.506 37.319 38.000 -0.292 0.000 1.047 12 I HN 0.146 nan 8.210 nan 0.000 0.397 13 Y N 1.303 121.494 120.300 -0.182 0.000 2.219 13 Y HA -0.336 4.214 4.550 0.000 0.000 0.283 13 Y C 2.527 178.351 175.900 -0.127 0.000 1.191 13 Y CA 1.661 59.664 58.100 -0.161 0.000 1.199 13 Y CB -0.564 37.822 38.460 -0.122 0.000 0.972 13 Y HN 0.139 nan 8.280 nan 0.000 0.527 14 K N -0.074 120.359 120.400 0.055 0.000 1.984 14 K HA -0.222 4.099 4.320 0.000 0.000 0.209 14 K C 1.985 178.586 176.600 0.000 0.000 1.046 14 K CA 1.735 58.032 56.287 0.017 0.000 0.934 14 K CB -0.388 32.117 32.500 0.009 0.000 0.717 14 K HN 0.358 nan 8.250 nan 0.000 0.438 15 Q N 0.906 120.698 119.800 -0.014 0.000 2.325 15 Q HA -0.165 4.175 4.340 0.000 0.000 0.211 15 Q C 2.006 178.025 176.000 0.030 0.000 0.988 15 Q CA 1.115 56.929 55.803 0.018 0.000 0.887 15 Q CB -0.137 28.619 28.738 0.031 0.000 0.915 15 Q HN 0.351 nan 8.270 nan 0.000 0.440 16 L N -0.399 120.803 121.223 -0.035 0.000 2.056 16 L HA -0.082 4.258 4.340 0.000 0.000 0.202 16 L C 1.973 178.864 176.870 0.035 0.000 1.086 16 L CA 0.572 55.408 54.840 -0.007 0.000 0.758 16 L CB -0.285 41.704 42.059 -0.116 0.000 0.912 16 L HN 0.278 nan 8.230 nan 0.000 0.446 17 L N 0.662 121.892 121.223 0.012 0.000 2.151 17 L HA -0.312 4.028 4.340 0.000 0.000 0.215 17 L C 2.538 179.419 176.870 0.017 0.000 1.084 17 L CA 1.835 56.678 54.840 0.005 0.000 0.764 17 L CB -0.701 41.353 42.059 -0.009 0.000 0.891 17 L HN 0.409 nan 8.230 nan 0.000 0.435 18 Q N -1.269 118.550 119.800 0.032 0.000 2.046 18 Q HA -0.162 4.178 4.340 0.000 0.000 0.200 18 Q C 1.617 177.659 176.000 0.070 0.000 0.975 18 Q CA 1.750 57.579 55.803 0.042 0.000 0.836 18 Q CB -0.049 28.713 28.738 0.041 0.000 0.896 18 Q HN 0.615 nan 8.270 nan 0.000 0.428 19 D N -1.738 118.717 120.400 0.092 0.000 2.262 19 D HA 0.039 4.679 4.640 0.000 0.000 0.212 19 D C 1.125 177.523 176.300 0.164 0.000 0.964 19 D CA 1.127 55.200 54.000 0.122 0.000 0.875 19 D CB 0.617 41.496 40.800 0.132 0.000 0.996 19 D HN 0.413 nan 8.370 nan 0.000 0.497 20 G N 0.674 109.572 108.800 0.163 0.000 2.157 20 G HA2 -0.240 3.720 3.960 0.000 0.000 0.248 20 G HA3 -0.240 3.720 3.960 0.000 0.000 0.248 20 G C 0.122 175.183 174.900 0.269 0.000 0.979 20 G CA 0.343 45.577 45.100 0.222 0.000 0.650 20 G HN 0.308 nan 8.290 nan 0.000 0.529 21 V N 0.170 120.231 119.914 0.244 0.000 2.760 21 V HA 0.803 4.923 4.120 0.000 0.000 0.309 21 V C -0.962 175.329 176.094 0.328 0.000 1.077 21 V CA -0.894 61.576 62.300 0.282 0.000 0.910 21 V CB 2.099 34.058 31.823 0.227 0.000 1.008 21 V HN 0.463 nan 8.190 nan 0.000 0.424 22 F N 4.133 124.174 119.950 0.152 0.000 2.576 22 F HA 0.864 5.391 4.527 0.000 0.000 0.313 22 F C -0.979 174.922 175.800 0.168 0.000 1.078 22 F CA -0.854 57.199 58.000 0.089 0.000 0.921 22 F CB 2.069 41.044 39.000 -0.042 0.000 1.232 22 F HN 0.297 nan 8.300 nan 0.000 0.459 23 V N 5.993 125.421 119.914 -0.809 0.000 2.789 23 V HA 0.788 4.909 4.120 0.000 0.000 0.311 23 V C -1.776 173.841 176.094 -0.795 0.000 1.073 23 V CA -0.658 61.273 62.300 -0.616 0.000 0.921 23 V CB 2.137 33.627 31.823 -0.555 0.000 1.009 23 V HN 0.789 nan 8.190 nan 0.000 0.426 24 L N 5.410 126.461 121.223 -0.286 0.000 2.466 24 L HA 0.652 4.992 4.340 0.000 0.000 0.258 24 L C -0.718 176.287 176.870 0.224 0.000 0.973 24 L CA -0.421 54.366 54.840 -0.088 0.000 0.826 24 L CB 2.260 44.310 42.059 -0.016 0.000 1.372 24 L HN 0.754 nan 8.230 nan 0.000 0.409 25 K N 1.945 122.508 120.400 0.273 0.000 2.087 25 K HA 0.372 4.692 4.320 0.000 0.000 0.255 25 K C -0.089 176.546 176.600 0.059 0.000 0.988 25 K CA -0.716 55.712 56.287 0.234 0.000 0.915 25 K CB 1.217 33.854 32.500 0.229 0.000 1.043 25 K HN 0.632 nan 8.250 nan 0.000 0.457 26 K N 0.882 121.301 120.400 0.032 0.000 2.632 26 K HA -0.068 4.252 4.320 0.000 0.000 0.196 26 K C -0.381 176.231 176.600 0.020 0.000 1.023 26 K CA 0.140 56.446 56.287 0.031 0.000 1.098 26 K CB -0.066 32.492 32.500 0.096 0.000 0.862 26 K HN 0.593 nan 8.250 nan 0.000 0.504 27 D N -0.736 119.643 120.400 -0.036 0.000 2.255 27 D HA 0.004 4.644 4.640 0.000 0.000 0.249 27 D C -0.038 176.188 176.300 -0.124 0.000 1.078 27 D CA -0.236 53.771 54.000 0.013 0.000 0.896 27 D CB 0.717 41.530 40.800 0.023 0.000 1.194 27 D HN 0.028 nan 8.370 nan 0.000 0.429 28 F N 0.594 120.519 119.950 -0.041 0.000 2.724 28 F HA 0.105 4.632 4.527 0.000 0.000 0.306 28 F C 2.024 177.789 175.800 -0.059 0.000 1.100 28 F CA -0.122 57.843 58.000 -0.058 0.000 1.255 28 F CB 0.507 39.447 39.000 -0.100 0.000 1.072 28 F HN 0.509 nan 8.300 nan 0.000 0.589 29 E N -0.249 119.994 120.200 0.071 0.000 2.162 29 E HA 0.216 4.566 4.350 0.000 0.000 0.193 29 E C 1.723 178.242 176.600 -0.136 0.000 0.953 29 E CA 0.455 56.846 56.400 -0.016 0.000 0.849 29 E CB -0.522 29.174 29.700 -0.007 0.000 0.810 29 E HN 0.124 nan 8.360 nan 0.000 0.470 30 G N 0.884 109.623 108.800 -0.101 0.000 2.744 30 G HA2 0.005 3.965 3.960 0.000 0.000 0.257 30 G HA3 0.005 3.965 3.960 0.000 0.000 0.257 30 G C -0.516 174.268 174.900 -0.193 0.000 1.244 30 G CA -0.282 44.730 45.100 -0.148 0.000 0.916 30 G HN 0.229 nan 8.290 nan 0.000 0.564 31 H N -0.921 118.202 119.070 0.087 0.000 2.466 31 H HA 0.221 4.777 4.556 0.000 0.000 0.338 31 H C -0.009 175.402 175.328 0.139 0.000 1.091 31 H CA -0.699 55.415 56.048 0.110 0.000 1.207 31 H CB 1.251 31.065 29.762 0.087 0.000 1.466 31 H HN 0.640 nan 8.280 nan 0.000 0.493 32 H N 2.059 121.255 119.070 0.210 0.000 3.173 32 H HA -0.119 4.437 4.556 0.000 0.000 0.311 32 H C 1.263 176.659 175.328 0.115 0.000 0.972 32 H CA 0.534 56.669 56.048 0.145 0.000 1.384 32 H CB 0.536 30.417 29.762 0.198 0.000 1.349 32 H HN 0.722 nan 8.280 nan 0.000 0.582 33 E N 3.632 123.701 120.200 -0.218 0.000 2.002 33 E HA -0.271 4.079 4.350 0.000 0.000 0.213 33 E C 1.877 178.240 176.600 -0.395 0.000 1.024 33 E CA 2.235 58.473 56.400 -0.270 0.000 0.876 33 E CB -0.402 29.183 29.700 -0.192 0.000 0.799 33 E HN 0.888 nan 8.360 nan 0.000 0.497 34 E N -1.693 118.155 120.200 -0.587 0.000 2.160 34 E HA -0.141 4.209 4.350 0.000 0.000 0.195 34 E C 1.499 177.975 176.600 -0.206 0.000 0.991 34 E CA 1.710 57.920 56.400 -0.315 0.000 0.810 34 E CB -0.026 29.568 29.700 -0.176 0.000 0.742 34 E HN 0.393 nan 8.360 nan 0.000 0.466 35 T N -1.276 113.119 114.554 -0.266 0.000 3.037 35 T HA 0.184 4.534 4.350 0.000 0.000 0.252 35 T C 0.728 175.448 174.700 0.033 0.000 1.073 35 T CA 0.413 62.540 62.100 0.046 0.000 1.091 35 T CB 0.691 69.767 68.868 0.347 0.000 0.935 35 T HN 0.326 nan 8.240 nan 0.000 0.488 36 G N 1.955 110.755 108.800 0.000 0.000 2.387 36 G HA2 -0.090 3.870 3.960 0.000 0.000 0.270 36 G HA3 -0.090 3.870 3.960 0.000 0.000 0.270 36 G C -0.340 174.571 174.900 0.018 0.000 0.957 36 G CA -0.071 45.031 45.100 0.004 0.000 1.352 36 G HN 0.521 nan 8.290 nan 0.000 0.457 37 V N 3.078 123.087 119.914 0.159 0.000 3.007 37 V HA 0.607 4.727 4.120 0.000 0.000 0.311 37 V C -2.277 174.034 176.094 0.363 0.000 1.120 37 V CA -1.945 60.469 62.300 0.189 0.000 0.980 37 V CB 2.803 34.759 31.823 0.222 0.000 1.033 37 V HN 0.278 nan 8.190 nan 0.000 0.429 38 P HA 0.217 nan 4.420 nan 0.000 0.271 38 P C 0.500 177.972 177.300 0.287 0.000 1.233 38 P CA 0.010 63.396 63.100 0.477 0.000 0.764 38 P CB 0.371 32.375 31.700 0.508 0.000 0.825 39 N N 2.857 121.672 118.700 0.191 0.000 2.091 39 N HA -0.183 4.557 4.740 0.000 0.000 0.193 39 N C 1.614 177.135 175.510 0.018 0.000 1.021 39 N CA 1.180 54.279 53.050 0.081 0.000 0.862 39 N CB -0.567 37.901 38.487 -0.032 0.000 1.018 39 N HN 0.427 nan 8.380 nan 0.000 0.429 40 L N 0.914 122.126 121.223 -0.018 0.000 2.081 40 L HA -0.234 4.106 4.340 0.000 0.000 0.212 40 L C 2.228 179.124 176.870 0.043 0.000 1.080 40 L CA 1.544 56.394 54.840 0.016 0.000 0.754 40 L CB -0.253 41.786 42.059 -0.034 0.000 0.893 40 L HN 0.306 nan 8.230 nan 0.000 0.433 41 H N -1.472 117.678 119.070 0.135 0.000 2.363 41 H HA -0.113 4.443 4.556 0.000 0.000 0.301 41 H C 2.431 177.794 175.328 0.058 0.000 1.074 41 H CA 1.667 57.776 56.048 0.101 0.000 1.354 41 H CB -0.543 29.275 29.762 0.092 0.000 1.397 41 H HN 0.470 nan 8.280 nan 0.000 0.516 42 C N 0.821 120.230 119.300 0.182 0.000 2.419 42 C HA -0.156 4.304 4.460 0.000 0.000 0.281 42 C C 2.667 177.689 174.990 0.052 0.000 1.336 42 C CA 0.622 59.693 59.018 0.088 0.000 1.770 42 C CB -1.243 26.601 27.740 0.174 0.000 1.929 42 C HN 0.535 nan 8.230 nan 0.000 0.509 43 Y N 1.386 121.675 120.300 -0.020 0.000 2.153 43 Y HA -0.022 4.528 4.550 0.000 0.000 0.289 43 Y C 2.205 178.107 175.900 0.004 0.000 1.127 43 Y CA 1.381 59.467 58.100 -0.024 0.000 1.131 43 Y CB -0.432 37.998 38.460 -0.049 0.000 0.995 43 Y HN 0.232 nan 8.280 nan 0.000 0.505 44 I N -0.145 120.472 120.570 0.079 0.000 2.208 44 I HA -0.347 3.823 4.170 0.000 0.000 0.245 44 I C 2.336 178.390 176.117 -0.104 0.000 1.097 44 I CA 1.465 62.770 61.300 0.007 0.000 1.363 44 I CB -0.472 37.606 38.000 0.129 0.000 1.051 44 I HN 0.311 nan 8.210 nan 0.000 0.413 45 L N -0.110 121.046 121.223 -0.111 0.000 2.044 45 L HA -0.141 4.199 4.340 0.000 0.000 0.205 45 L C 2.548 179.213 176.870 -0.343 0.000 1.075 45 L CA 0.934 55.648 54.840 -0.210 0.000 0.747 45 L CB -0.299 41.605 42.059 -0.260 0.000 0.903 45 L HN 0.062 nan 8.230 nan 0.000 0.435 46 V N 0.497 120.183 119.914 -0.381 0.000 2.427 46 V HA -0.252 3.868 4.120 0.000 0.000 0.248 46 V C 2.598 178.462 176.094 -0.385 0.000 1.051 46 V CA 1.980 63.999 62.300 -0.469 0.000 1.048 46 V CB -0.878 30.595 31.823 -0.582 0.000 0.666 46 V HN 0.576 nan 8.190 nan 0.000 0.456 47 R N 2.084 122.352 120.500 -0.388 0.000 2.081 47 R HA -0.155 4.185 4.340 0.000 0.000 0.235 47 R C 2.349 178.544 176.300 -0.175 0.000 1.131 47 R CA 1.907 57.823 56.100 -0.306 0.000 0.960 47 R CB -1.139 28.864 30.300 -0.494 0.000 0.856 47 R HN 0.572 nan 8.270 nan 0.000 0.436 48 S N 1.365 116.967 115.700 -0.162 0.000 2.419 48 S HA -0.128 4.342 4.470 0.000 0.000 0.235 48 S C 1.992 176.551 174.600 -0.068 0.000 1.019 48 S CA 1.275 59.420 58.200 -0.091 0.000 0.982 48 S CB -0.540 62.619 63.200 -0.068 0.000 0.789 48 S HN 0.376 nan 8.310 nan 0.000 0.490 49 L N 2.163 123.320 121.223 -0.110 0.000 1.982 49 L HA -0.079 4.261 4.340 0.000 0.000 0.206 49 L C 2.832 179.764 176.870 0.103 0.000 1.078 49 L CA 1.723 56.551 54.840 -0.021 0.000 0.749 49 L CB -0.803 41.173 42.059 -0.138 0.000 0.894 49 L HN 0.409 nan 8.230 nan 0.000 0.436 50 K N 0.007 120.420 120.400 0.021 0.000 2.059 50 K HA -0.266 4.054 4.320 0.000 0.000 0.212 50 K C 1.587 178.200 176.600 0.023 0.000 1.050 50 K CA 2.170 58.489 56.287 0.052 0.000 0.927 50 K CB -0.612 31.947 32.500 0.098 0.000 0.714 50 K HN 0.249 nan 8.250 nan 0.000 0.447 51 D N 0.881 121.285 120.400 0.006 0.000 2.104 51 D HA -0.124 4.516 4.640 0.000 0.000 0.194 51 D C 2.205 178.493 176.300 -0.020 0.000 0.994 51 D CA 1.273 55.269 54.000 -0.006 0.000 0.830 51 D CB -0.064 40.729 40.800 -0.013 0.000 0.959 51 D HN 0.367 nan 8.370 nan 0.000 0.452 52 R N -0.632 119.870 120.500 0.004 0.000 2.073 52 R HA 0.058 4.398 4.340 0.000 0.000 0.229 52 R C 1.501 177.641 176.300 -0.267 0.000 1.120 52 R CA 1.112 57.174 56.100 -0.062 0.000 0.967 52 R CB 0.179 30.566 30.300 0.145 0.000 0.862 52 R HN 0.233 nan 8.270 nan 0.000 0.436 53 G N -0.649 107.993 108.800 -0.264 0.000 2.240 53 G HA2 -0.133 3.827 3.960 0.000 0.000 0.181 53 G HA3 -0.133 3.827 3.960 0.000 0.000 0.181 53 G C 0.199 174.885 174.900 -0.358 0.000 1.028 53 G CA -0.615 44.294 45.100 -0.318 0.000 0.760 53 G HN 0.203 nan 8.290 nan 0.000 0.508 54 F N -0.267 119.644 119.950 -0.066 0.000 2.727 54 F HA 0.647 5.174 4.527 0.000 0.000 0.302 54 F C 0.670 176.454 175.800 -0.025 0.000 1.097 54 F CA -0.494 57.486 58.000 -0.033 0.000 1.330 54 F CB 0.534 39.509 39.000 -0.043 0.000 1.084 54 F HN 0.124 nan 8.300 nan 0.000 0.578 55 L N 0.551 121.849 121.223 0.124 0.000 2.408 55 L HA 0.486 4.827 4.340 0.000 0.000 0.268 55 L C -0.611 176.244 176.870 -0.025 0.000 0.986 55 L CA -1.015 53.865 54.840 0.068 0.000 0.820 55 L CB 1.731 43.850 42.059 0.100 0.000 1.303 55 L HN -0.190 nan 8.230 nan 0.000 0.411 56 E N 2.514 122.586 120.200 -0.214 0.000 2.175 56 E HA 0.350 4.700 4.350 0.000 0.000 0.278 56 E C -1.038 175.454 176.600 -0.179 0.000 0.969 56 E CA -0.311 55.821 56.400 -0.447 0.000 0.796 56 E CB 2.062 30.877 29.700 -1.476 0.000 1.104 56 E HN 0.510 nan 8.360 nan 0.000 0.395 57 E N 3.224 123.401 120.200 -0.039 0.000 2.212 57 E HA 0.559 4.909 4.350 0.000 0.000 0.268 57 E C -0.945 175.689 176.600 0.057 0.000 0.902 57 E CA -0.521 55.856 56.400 -0.038 0.000 0.779 57 E CB 1.122 30.804 29.700 -0.030 0.000 1.172 57 E HN 0.392 nan 8.360 nan 0.000 0.409 58 I N 3.864 124.475 120.570 0.068 0.000 2.656 58 I HA 0.383 4.553 4.170 0.000 0.000 0.292 58 I C -1.433 174.791 176.117 0.179 0.000 1.144 58 I CA -0.934 60.435 61.300 0.115 0.000 1.038 58 I CB 1.813 39.864 38.000 0.086 0.000 1.244 58 I HN 0.525 nan 8.210 nan 0.000 0.420 59 F N 6.142 126.093 119.950 0.002 0.000 2.547 59 F HA 0.563 5.090 4.527 0.000 0.000 0.316 59 F C -0.873 174.958 175.800 0.050 0.000 1.121 59 F CA -0.602 57.431 58.000 0.055 0.000 0.911 59 F CB 1.511 40.546 39.000 0.058 0.000 1.179 59 F HN 0.556 nan 8.300 nan 0.000 0.443 60 N N 4.424 122.732 118.700 -0.654 0.000 2.369 60 N HA 0.477 5.217 4.740 0.000 0.000 0.287 60 N C -0.470 174.879 175.510 -0.270 0.000 1.067 60 N CA -0.598 52.236 53.050 -0.360 0.000 0.888 60 N CB 1.098 39.492 38.487 -0.156 0.000 1.616 60 N HN 0.653 nan 8.380 nan 0.000 0.482 61 W N 2.002 122.990 121.300 -0.520 0.000 2.113 61 W HA -0.307 4.353 4.660 0.000 0.000 0.308 61 W C 1.620 177.875 176.519 -0.440 0.000 1.855 61 W CA 2.499 59.646 57.345 -0.331 0.000 2.079 61 W CB -1.724 27.653 29.460 -0.139 0.000 0.935 61 W HN 0.818 nan 8.180 nan 0.000 0.453 62 G N -1.258 107.436 108.800 -0.176 0.000 3.377 62 G HA2 0.468 4.428 3.960 0.000 0.000 0.257 62 G HA3 0.468 4.428 3.960 0.000 0.000 0.257 62 G C -0.719 173.667 174.900 -0.855 0.000 1.038 62 G CA -0.218 44.556 45.100 -0.542 0.000 0.809 62 G HN 0.101 nan 8.290 nan 0.000 0.526 63 F N 0.094 120.101 119.950 0.095 0.000 2.599 63 F HA 0.532 5.059 4.527 0.000 0.000 0.311 63 F C -0.083 176.057 175.800 0.566 0.000 1.076 63 F CA -0.985 57.215 58.000 0.333 0.000 0.937 63 F CB 1.865 41.008 39.000 0.239 0.000 1.282 63 F HN -0.234 nan 8.300 nan 0.000 0.460 64 T N 1.009 115.958 114.554 0.658 0.000 2.795 64 T HA 0.491 4.841 4.350 0.000 0.000 0.282 64 T C -1.387 173.398 174.700 0.142 0.000 0.980 64 T CA -0.532 61.821 62.100 0.421 0.000 1.012 64 T CB 0.394 69.346 68.868 0.139 0.000 0.936 64 T HN 0.230 nan 8.240 nan 0.000 0.457 65 Y N 1.932 122.109 120.300 -0.203 0.000 2.341 65 Y HA 0.525 5.076 4.550 0.000 0.000 0.338 65 Y C -0.679 175.099 175.900 -0.203 0.000 0.965 65 Y CA -1.792 56.236 58.100 -0.119 0.000 1.108 65 Y CB 1.030 39.504 38.460 0.022 0.000 1.180 65 Y HN 0.585 nan 8.280 nan 0.000 0.458 66 Y N 3.246 123.716 120.300 0.282 0.000 2.376 66 Y HA 0.506 5.056 4.550 0.000 0.000 0.340 66 Y C -0.898 175.205 175.900 0.337 0.000 0.965 66 Y CA -1.740 56.515 58.100 0.258 0.000 1.078 66 Y CB 1.114 39.683 38.460 0.181 0.000 1.193 66 Y HN 0.476 nan 8.280 nan 0.000 0.452 67 Y N 1.120 121.601 120.300 0.302 0.000 2.393 67 Y HA 0.681 5.231 4.550 0.000 0.000 0.341 67 Y C -0.811 175.242 175.900 0.256 0.000 0.988 67 Y CA -2.145 56.103 58.100 0.247 0.000 1.078 67 Y CB 0.580 39.149 38.460 0.182 0.000 1.203 67 Y HN 0.537 nan 8.280 nan 0.000 0.453 68 L N 3.493 124.933 121.223 0.361 0.000 2.467 68 L HA 0.240 4.580 4.340 0.000 0.000 0.270 68 L C -0.178 176.902 176.870 0.350 0.000 1.205 68 L CA 0.230 55.245 54.840 0.291 0.000 0.828 68 L CB 0.208 42.424 42.059 0.262 0.000 1.101 68 L HN 0.976 nan 8.230 nan 0.000 0.479 69 N N 1.932 120.796 118.700 0.272 0.000 2.466 69 N HA 0.245 4.985 4.740 0.000 0.000 0.294 69 N C 0.570 176.293 175.510 0.354 0.000 1.129 69 N CA -0.388 52.829 53.050 0.279 0.000 0.931 69 N CB 1.094 39.672 38.487 0.151 0.000 1.193 69 N HN 0.496 nan 8.380 nan 0.000 0.500 70 K N 1.353 121.993 120.400 0.399 0.000 2.015 70 K HA -0.205 4.115 4.320 0.000 0.000 0.216 70 K C 0.922 177.648 176.600 0.209 0.000 1.052 70 K CA 1.890 58.400 56.287 0.371 0.000 0.937 70 K CB -0.243 32.433 32.500 0.294 0.000 0.719 70 K HN 0.715 nan 8.250 nan 0.000 0.446 71 E N -0.343 119.967 120.200 0.183 0.000 2.396 71 E HA -0.126 4.224 4.350 0.000 0.000 0.200 71 E C 1.946 178.771 176.600 0.375 0.000 1.023 71 E CA 0.721 57.234 56.400 0.188 0.000 0.857 71 E CB -0.171 29.569 29.700 0.066 0.000 0.775 71 E HN 0.453 nan 8.360 nan 0.000 0.525 72 G N 0.685 109.708 108.800 0.372 0.000 2.396 72 G HA2 -0.217 3.743 3.960 0.000 0.000 0.214 72 G HA3 -0.217 3.743 3.960 0.000 0.000 0.214 72 G C 1.629 176.639 174.900 0.183 0.000 1.166 72 G CA 0.477 45.834 45.100 0.427 0.000 0.793 72 G HN 0.320 nan 8.290 nan 0.000 0.533 73 C N 0.947 120.270 119.300 0.039 0.000 2.411 73 C HA -0.008 4.452 4.460 0.000 0.000 0.279 73 C C 2.785 177.764 174.990 -0.018 0.000 1.288 73 C CA 0.836 59.807 59.018 -0.078 0.000 1.764 73 C CB -0.455 27.130 27.740 -0.257 0.000 1.974 73 C HN 0.455 nan 8.230 nan 0.000 0.498 74 E N -0.056 120.178 120.200 0.056 0.000 2.077 74 E HA -0.203 4.147 4.350 0.000 0.000 0.193 74 E C 1.749 178.370 176.600 0.035 0.000 0.989 74 E CA 1.369 57.804 56.400 0.058 0.000 0.800 74 E CB -0.704 29.068 29.700 0.120 0.000 0.746 74 E HN 0.844 nan 8.360 nan 0.000 0.452 75 Y N 1.648 121.946 120.300 -0.004 0.000 2.133 75 Y HA -0.151 4.399 4.550 0.000 0.000 0.287 75 Y C 2.328 178.105 175.900 -0.205 0.000 1.134 75 Y CA 1.407 59.409 58.100 -0.165 0.000 1.133 75 Y CB -0.339 37.738 38.460 -0.638 0.000 0.987 75 Y HN -0.091 nan 8.280 nan 0.000 0.502 76 L N 0.136 121.313 121.223 -0.076 0.000 1.989 76 L HA -0.300 4.040 4.340 0.000 0.000 0.211 76 L C 2.351 179.092 176.870 -0.214 0.000 1.071 76 L CA 2.022 56.799 54.840 -0.104 0.000 0.749 76 L CB -0.733 41.340 42.059 0.024 0.000 0.890 76 L HN 0.181 nan 8.230 nan 0.000 0.431 77 K N -0.651 119.655 120.400 -0.158 0.000 2.152 77 K HA -0.138 4.182 4.320 0.000 0.000 0.206 77 K C 2.034 178.516 176.600 -0.196 0.000 1.048 77 K CA 1.662 57.861 56.287 -0.147 0.000 0.933 77 K CB -0.281 32.158 32.500 -0.102 0.000 0.721 77 K HN 0.291 nan 8.250 nan 0.000 0.447 78 T N 0.845 115.235 114.554 -0.272 0.000 2.904 78 T HA -0.024 4.326 4.350 0.000 0.000 0.267 78 T C 1.640 176.118 174.700 -0.371 0.000 1.059 78 T CA 0.920 62.838 62.100 -0.303 0.000 1.137 78 T CB 0.128 68.779 68.868 -0.362 0.000 0.879 78 T HN 0.045 nan 8.240 nan 0.000 0.467 79 K N 0.866 120.967 120.400 -0.498 0.000 2.211 79 K HA 0.284 4.604 4.320 0.000 0.000 0.201 79 K C 2.060 178.447 176.600 -0.354 0.000 1.052 79 K CA 0.396 56.388 56.287 -0.492 0.000 0.973 79 K CB -0.438 31.639 32.500 -0.706 0.000 0.766 79 K HN 0.309 nan 8.250 nan 0.000 0.466 80 L N -0.079 120.969 121.223 -0.292 0.000 2.291 80 L HA -0.064 4.276 4.340 0.000 0.000 0.214 80 L C 1.047 177.825 176.870 -0.152 0.000 1.120 80 L CA 0.753 55.472 54.840 -0.201 0.000 0.799 80 L CB -0.117 41.854 42.059 -0.147 0.000 0.925 80 L HN 0.390 nan 8.230 nan 0.000 0.446 81 G N -0.265 108.443 108.800 -0.154 0.000 2.484 81 G HA2 -0.299 3.661 3.960 0.000 0.000 0.225 81 G HA3 -0.299 3.661 3.960 0.000 0.000 0.225 81 G C 0.361 175.207 174.900 -0.091 0.000 1.250 81 G CA -0.107 44.922 45.100 -0.117 0.000 0.926 81 G HN 0.073 nan 8.290 nan 0.000 0.581 82 I N 2.267 122.793 120.570 -0.072 0.000 3.083 82 I HA -0.063 4.108 4.170 0.000 0.000 0.273 82 I C 2.696 178.783 176.117 -0.051 0.000 1.297 82 I CA 1.740 63.006 61.300 -0.057 0.000 1.452 82 I CB -0.435 37.537 38.000 -0.047 0.000 1.078 82 I HN 0.522 nan 8.210 nan 0.000 0.484 83 S N 1.101 116.767 115.700 -0.057 0.000 2.388 83 S HA 0.150 4.621 4.470 0.000 0.000 0.223 83 S C 1.386 175.957 174.600 -0.049 0.000 1.034 83 S CA 0.153 58.324 58.200 -0.048 0.000 0.963 83 S CB -0.242 62.929 63.200 -0.049 0.000 0.827 83 S HN 0.288 nan 8.310 nan 0.000 0.481 84 A N 1.555 124.337 122.820 -0.063 0.000 2.437 84 A HA 0.530 4.850 4.320 0.000 0.000 0.303 84 A C 0.184 177.732 177.584 -0.060 0.000 1.324 84 A CA -0.416 51.583 52.037 -0.063 0.000 0.983 84 A CB -0.038 18.914 19.000 -0.081 0.000 1.142 84 A HN 0.442 nan 8.150 nan 0.000 0.541 85 D N 0.750 121.122 120.400 -0.046 0.000 1.791 85 D HA -0.055 4.585 4.640 0.000 0.000 0.548 85 D C 0.009 176.292 176.300 -0.028 0.000 0.912 85 D CA -0.063 53.914 54.000 -0.039 0.000 1.042 85 D CB 0.037 40.816 40.800 -0.036 0.000 1.657 85 D HN 0.567 nan 8.370 nan 0.000 0.524 86 N N 1.661 120.347 118.700 -0.024 0.000 2.279 86 N HA 0.109 4.849 4.740 0.000 0.000 0.226 86 N C 0.113 175.616 175.510 -0.012 0.000 1.126 86 N CA 0.218 53.260 53.050 -0.013 0.000 0.846 86 N CB 1.961 40.442 38.487 -0.010 0.000 1.050 86 N HN 0.049 nan 8.380 nan 0.000 0.502 87 V N 1.219 121.119 119.914 -0.023 0.000 2.432 87 V HA 0.402 4.522 4.120 0.000 0.000 0.275 87 V C 0.521 176.598 176.094 -0.028 0.000 1.043 87 V CA -0.523 61.763 62.300 -0.023 0.000 0.925 87 V CB 1.415 33.218 31.823 -0.035 0.000 0.985 87 V HN 0.038 nan 8.190 nan 0.000 0.466 88 I N 6.714 127.283 120.570 -0.001 0.000 2.555 88 I HA 0.301 4.471 4.170 0.000 0.000 0.275 88 I C -2.147 174.003 176.117 0.055 0.000 1.082 88 I CA -1.818 59.497 61.300 0.024 0.000 1.167 88 I CB 1.845 39.881 38.000 0.059 0.000 1.312 88 I HN 0.477 nan 8.210 nan 0.000 0.493 89 P HA -0.042 nan 4.420 nan 0.000 0.260 89 P C 0.443 177.866 177.300 0.206 0.000 1.172 89 P CA 0.255 63.416 63.100 0.101 0.000 0.760 89 P CB 0.796 32.532 31.700 0.061 0.000 0.773 90 K N 2.047 122.539 120.400 0.153 0.000 2.090 90 K HA -0.200 4.121 4.320 0.000 0.000 0.218 90 K C 1.756 178.458 176.600 0.171 0.000 1.055 90 K CA 2.408 58.779 56.287 0.140 0.000 0.941 90 K CB -1.044 31.522 32.500 0.110 0.000 0.722 90 K HN 0.495 nan 8.250 nan 0.000 0.458 91 T N 0.364 115.046 114.554 0.213 0.000 3.052 91 T HA -0.096 4.254 4.350 0.000 0.000 0.270 91 T C 1.149 175.933 174.700 0.140 0.000 1.147 91 T CA 0.945 63.151 62.100 0.178 0.000 1.089 91 T CB -0.171 68.827 68.868 0.218 0.000 0.875 91 T HN 0.123 nan 8.240 nan 0.000 0.541 92 F N 0.379 120.370 119.950 0.068 0.000 2.656 92 F HA 0.355 4.882 4.527 0.000 0.000 0.291 92 F C 2.070 177.901 175.800 0.052 0.000 1.122 92 F CA 0.235 58.273 58.000 0.064 0.000 1.427 92 F CB 0.345 39.385 39.000 0.067 0.000 1.125 92 F HN -0.016 nan 8.300 nan 0.000 0.583 93 K N -0.391 120.116 120.400 0.179 0.000 2.469 93 K HA 0.429 4.749 4.320 0.000 0.000 0.228 93 K C 0.855 177.498 176.600 0.072 0.000 1.266 93 K CA 0.330 56.687 56.287 0.117 0.000 0.775 93 K CB -0.380 32.191 32.500 0.119 0.000 1.582 93 K HN -0.077 nan 8.250 nan 0.000 0.415 94 A N 1.651 124.513 122.820 0.070 0.000 2.644 94 A HA -0.036 4.284 4.320 0.000 0.000 0.230 94 A C 0.619 178.234 177.584 0.051 0.000 1.080 94 A CA 1.434 53.505 52.037 0.056 0.000 0.773 94 A CB -0.109 18.924 19.000 0.055 0.000 1.007 94 A HN 0.510 nan 8.150 nan 0.000 0.512 95 S N 0.136 115.866 115.700 0.050 0.000 3.029 95 S HA 0.071 4.541 4.470 0.000 0.000 0.244 95 S C 0.711 175.347 174.600 0.061 0.000 0.814 95 S CA 0.249 58.482 58.200 0.055 0.000 1.148 95 S CB -0.759 62.465 63.200 0.039 0.000 1.253 95 S HN 0.810 nan 8.310 nan 0.000 0.555 96 N N 2.240 120.972 118.700 0.053 0.000 1.870 96 N HA -0.204 4.536 4.740 0.000 0.000 0.142 96 N C 0.369 175.901 175.510 0.036 0.000 0.637 96 N CA 2.025 55.096 53.050 0.034 0.000 0.828 96 N CB -0.680 37.817 38.487 0.017 0.000 0.846 96 N HN 0.504 nan 8.380 nan 0.000 1.221 97 V N 1.861 121.807 119.914 0.054 0.000 2.498 97 V HA 0.153 4.273 4.120 0.000 0.000 0.283 97 V C -0.661 175.561 176.094 0.214 0.000 1.015 97 V CA -0.804 61.536 62.300 0.066 0.000 0.867 97 V CB 1.498 33.308 31.823 -0.022 0.000 1.025 97 V HN 0.219 nan 8.190 nan 0.000 0.441 98 N N 5.096 123.909 118.700 0.189 0.000 2.365 98 N HA 0.096 4.836 4.740 0.000 0.000 0.265 98 N C -0.592 175.101 175.510 0.306 0.000 1.288 98 N CA 0.564 53.742 53.050 0.214 0.000 0.869 98 N CB 0.474 39.013 38.487 0.087 0.000 1.071 98 N HN 0.651 nan 8.380 nan 0.000 0.480 99 F N 0.629 120.573 119.950 -0.010 0.000 2.686 99 F HA 0.483 5.010 4.527 0.000 0.000 0.365 99 F C -0.448 175.345 175.800 -0.012 0.000 1.196 99 F CA -1.398 56.596 58.000 -0.010 0.000 1.198 99 F CB -0.384 38.610 39.000 -0.009 0.000 1.454 99 F HN 0.170 nan 8.300 nan 0.000 0.539 100 I N 1.201 121.762 120.570 -0.015 0.000 2.276 100 I HA 0.284 4.454 4.170 0.000 0.000 0.290 100 I C 0.765 176.881 176.117 -0.002 0.000 1.109 100 I CA -0.671 60.586 61.300 -0.071 0.000 1.229 100 I CB 0.692 38.653 38.000 -0.066 0.000 1.452 100 I HN 0.546 nan 8.210 nan 0.000 0.497 101 S N 5.141 120.852 115.700 0.019 0.000 2.558 101 S HA -0.025 4.445 4.470 0.000 0.000 0.293 101 S C 0.135 174.745 174.600 0.016 0.000 1.292 101 S CA 0.028 58.251 58.200 0.039 0.000 1.063 101 S CB 0.337 63.568 63.200 0.052 0.000 0.831 101 S HN 0.650 nan 8.310 nan 0.000 0.499 102 K N 4.086 124.498 120.400 0.020 0.000 2.263 102 K HA 0.143 4.463 4.320 0.000 0.000 0.272 102 K C 0.149 176.755 176.600 0.011 0.000 1.033 102 K CA -0.626 55.668 56.287 0.011 0.000 0.884 102 K CB 0.509 33.016 32.500 0.012 0.000 1.107 102 K HN 0.663 nan 8.250 nan 0.000 0.460 103 E N 2.911 123.115 120.200 0.006 0.000 2.680 103 E HA -0.163 4.187 4.350 0.000 0.000 0.278 103 E C -0.209 176.394 176.600 0.006 0.000 1.018 103 E CA 0.891 57.294 56.400 0.005 0.000 0.991 103 E CB 0.458 30.159 29.700 0.001 0.000 1.006 103 E HN 0.592 nan 8.360 nan 0.000 0.464 104 E N 1.997 122.201 120.200 0.006 0.000 2.636 104 E HA -0.168 4.182 4.350 0.000 0.000 0.278 104 E C 0.152 176.754 176.600 0.005 0.000 1.064 104 E CA 0.687 57.090 56.400 0.006 0.000 1.011 104 E CB 0.236 29.938 29.700 0.004 0.000 1.029 104 E HN 0.361 nan 8.360 nan 0.000 0.463 105 D N 0.000 120.403 120.400 0.004 0.000 6.856 105 D HA 0.000 4.640 4.640 0.000 0.000 0.175 105 D CA 0.000 54.002 54.000 0.003 0.000 0.868 105 D CB 0.000 40.802 40.800 0.003 0.000 0.688 105 D HN 0.000 nan 8.370 nan 0.000 0.683