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 3ko0_1_C DATA FIRST_RESID 2 DATA SEQUENCE ACPLEKALDV MVSTFHKYSG KEGDKFKLNK SELKELLTRE LPSFLGKRTD DATA SEQUENCE EAAFQKLMSN LDSNRDNEVD FQEYCVFLSC IAMMCNEFFE GFP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.590 177.584 0.009 0.000 1.274 2 A CA 0.000 52.042 52.037 0.008 0.000 0.836 2 A CB 0.000 19.005 19.000 0.009 0.000 0.831 3 C N -0.555 118.750 119.300 0.008 0.000 3.827 3 C HA -0.109 4.350 4.460 -0.002 0.000 0.304 3 C C -0.185 174.812 174.990 0.011 0.000 1.201 3 C CA -0.035 58.988 59.018 0.008 0.000 2.253 3 C CB -2.343 25.402 27.740 0.007 0.000 1.398 3 C HN 0.683 nan 8.230 nan 0.000 0.601 4 P HA -0.178 nan 4.420 nan 0.000 0.217 4 P C 1.590 178.898 177.300 0.014 0.000 1.151 4 P CA 1.389 64.497 63.100 0.014 0.000 0.849 4 P CB 0.125 31.832 31.700 0.011 0.000 0.787 5 L N 0.184 121.411 121.223 0.007 0.000 2.141 5 L HA -0.103 4.236 4.340 -0.002 0.000 0.209 5 L C 2.236 179.115 176.870 0.015 0.000 1.094 5 L CA 1.798 56.642 54.840 0.006 0.000 0.763 5 L CB -1.098 40.958 42.059 -0.004 0.000 0.908 5 L HN -0.089 nan 8.230 nan 0.000 0.437 6 E N -0.529 119.680 120.200 0.015 0.000 2.106 6 E HA -0.275 4.074 4.350 -0.002 0.000 0.192 6 E C 1.998 178.617 176.600 0.031 0.000 0.984 6 E CA 1.242 57.655 56.400 0.021 0.000 0.806 6 E CB -0.083 29.627 29.700 0.017 0.000 0.750 6 E HN 0.427 nan 8.360 nan 0.000 0.458 7 K N 1.472 121.890 120.400 0.029 0.000 2.148 7 K HA -0.036 4.283 4.320 -0.002 0.000 0.204 7 K C 1.932 178.561 176.600 0.048 0.000 1.050 7 K CA 1.292 57.601 56.287 0.037 0.000 0.942 7 K CB -0.151 32.368 32.500 0.032 0.000 0.724 7 K HN 0.054 nan 8.250 nan 0.000 0.446 8 A N 1.137 123.982 122.820 0.042 0.000 1.902 8 A HA -0.052 4.267 4.320 -0.002 0.000 0.217 8 A C 2.180 179.804 177.584 0.066 0.000 1.181 8 A CA 1.527 53.593 52.037 0.048 0.000 0.623 8 A CB -0.702 18.316 19.000 0.030 0.000 0.818 8 A HN 0.337 nan 8.150 nan 0.000 0.443 9 L N -0.566 120.694 121.223 0.061 0.000 2.093 9 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 9 L C 2.396 179.334 176.870 0.112 0.000 1.085 9 L CA 1.544 56.434 54.840 0.083 0.000 0.755 9 L CB -0.456 41.642 42.059 0.065 0.000 0.904 9 L HN 0.434 nan 8.230 nan 0.000 0.435 10 D N -0.111 120.343 120.400 0.091 0.000 2.097 10 D HA -0.158 4.481 4.640 -0.002 0.000 0.195 10 D C 2.147 178.524 176.300 0.128 0.000 0.989 10 D CA 1.273 55.331 54.000 0.096 0.000 0.827 10 D CB 0.040 40.880 40.800 0.067 0.000 0.966 10 D HN 0.021 nan 8.370 nan 0.000 0.456 11 V N 0.621 120.606 119.914 0.119 0.000 2.332 11 V HA -0.266 3.853 4.120 -0.002 0.000 0.248 11 V C 2.737 178.954 176.094 0.205 0.000 1.055 11 V CA 1.749 64.133 62.300 0.140 0.000 1.038 11 V CB -0.521 31.369 31.823 0.113 0.000 0.651 11 V HN 0.329 nan 8.190 nan 0.000 0.450 12 M N -0.545 119.182 119.600 0.210 0.000 2.073 12 M HA -0.202 4.277 4.480 -0.002 0.000 0.258 12 M C 2.144 178.727 176.300 0.472 0.000 1.070 12 M CA 2.009 57.489 55.300 0.299 0.000 1.103 12 M CB -0.285 32.443 32.600 0.215 0.000 1.321 12 M HN 0.286 nan 8.290 nan 0.000 0.405 13 V N -1.082 119.072 119.914 0.401 0.000 2.379 13 V HA -0.194 3.925 4.120 -0.002 0.000 0.245 13 V C 2.231 178.580 176.094 0.424 0.000 1.044 13 V CA 1.858 64.434 62.300 0.460 0.000 1.036 13 V CB -0.644 31.343 31.823 0.272 0.000 0.664 13 V HN 0.428 nan 8.190 nan 0.000 0.453 14 S N 0.047 115.926 115.700 0.299 0.000 2.382 14 S HA -0.198 4.271 4.470 -0.002 0.000 0.228 14 S C 2.093 176.834 174.600 0.236 0.000 1.027 14 S CA 1.931 60.279 58.200 0.246 0.000 0.991 14 S CB -0.434 62.856 63.200 0.149 0.000 0.823 14 S HN 0.687 nan 8.310 nan 0.000 0.469 15 T N 1.847 116.558 114.554 0.262 0.000 2.746 15 T HA -0.082 4.267 4.350 -0.002 0.000 0.267 15 T C 1.400 176.243 174.700 0.239 0.000 1.039 15 T CA 1.213 63.475 62.100 0.270 0.000 1.142 15 T CB -0.470 68.602 68.868 0.339 0.000 0.866 15 T HN 0.420 nan 8.240 nan 0.000 0.444 16 F N 2.048 121.995 119.950 -0.005 0.000 2.043 16 F HA -0.243 4.283 4.527 -0.001 0.000 0.297 16 F C 2.541 178.222 175.800 -0.199 0.000 1.121 16 F CA 1.678 59.477 58.000 -0.335 0.000 1.199 16 F CB -0.406 38.260 39.000 -0.557 0.000 0.968 16 F HN 0.283 nan 8.300 nan 0.000 0.478 17 H N 0.012 119.166 119.070 0.139 0.000 2.457 17 H HA -0.122 4.433 4.556 -0.002 0.000 0.294 17 H C 2.221 177.481 175.328 -0.112 0.000 1.064 17 H CA 1.431 57.493 56.048 0.022 0.000 1.330 17 H CB -0.436 29.405 29.762 0.132 0.000 1.395 17 H HN 0.357 nan 8.280 nan 0.000 0.541 18 K N 0.648 121.017 120.400 -0.052 0.000 2.160 18 K HA -0.194 4.125 4.320 -0.002 0.000 0.206 18 K C 1.157 177.451 176.600 -0.511 0.000 1.047 18 K CA 1.558 57.670 56.287 -0.290 0.000 0.930 18 K CB 0.034 32.310 32.500 -0.374 0.000 0.720 18 K HN 0.212 nan 8.250 nan 0.000 0.450 19 Y N -0.466 119.732 120.300 -0.169 0.000 2.522 19 Y HA 0.041 4.590 4.550 -0.002 0.000 0.277 19 Y C 2.655 178.383 175.900 -0.287 0.000 1.104 19 Y CA 0.640 58.617 58.100 -0.205 0.000 1.260 19 Y CB -0.011 38.330 38.460 -0.199 0.000 1.151 19 Y HN 0.186 nan 8.280 nan 0.000 0.539 20 S N -0.399 115.100 115.700 -0.336 0.000 2.402 20 S HA -0.102 4.367 4.470 -0.002 0.000 0.229 20 S C 2.202 176.664 174.600 -0.230 0.000 1.021 20 S CA 1.187 59.140 58.200 -0.413 0.000 0.974 20 S CB -1.035 61.686 63.200 -0.799 0.000 0.800 20 S HN 0.406 nan 8.310 nan 0.000 0.484 21 G N 1.066 109.759 108.800 -0.177 0.000 2.679 21 G HA2 -0.002 3.957 3.960 -0.002 0.000 0.212 21 G HA3 -0.002 3.957 3.960 -0.002 0.000 0.212 21 G C 1.417 176.234 174.900 -0.138 0.000 1.137 21 G CA 0.275 45.279 45.100 -0.160 0.000 0.787 21 G HN 0.567 nan 8.290 nan 0.000 0.534 22 K N -0.317 120.011 120.400 -0.120 0.000 2.148 22 K HA 0.075 4.394 4.320 -0.002 0.000 0.204 22 K C 0.586 177.137 176.600 -0.081 0.000 1.050 22 K CA 0.775 57.008 56.287 -0.090 0.000 0.942 22 K CB 0.133 32.594 32.500 -0.065 0.000 0.724 22 K HN 0.314 nan 8.250 nan 0.000 0.446 23 E N -1.526 118.621 120.200 -0.088 0.000 2.413 23 E HA 0.279 4.628 4.350 -0.002 0.000 0.277 23 E C -0.159 176.392 176.600 -0.081 0.000 0.958 23 E CA -0.334 56.022 56.400 -0.074 0.000 0.779 23 E CB 2.062 31.726 29.700 -0.060 0.000 1.278 23 E HN 0.177 nan 8.360 nan 0.000 0.456 24 G N 2.408 111.169 108.800 -0.065 0.000 2.602 24 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.317 24 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.317 24 G C 0.016 174.872 174.900 -0.073 0.000 1.327 24 G CA 0.490 45.557 45.100 -0.055 0.000 0.971 24 G HN 0.694 nan 8.290 nan 0.000 0.540 25 D N 1.660 122.031 120.400 -0.050 0.000 2.662 25 D HA 0.349 4.988 4.640 -0.002 0.000 0.233 25 D C 1.723 177.932 176.300 -0.152 0.000 1.129 25 D CA 1.270 55.237 54.000 -0.055 0.000 0.851 25 D CB 0.626 41.440 40.800 0.024 0.000 1.152 25 D HN 0.886 nan 8.370 nan 0.000 0.507 26 K N 3.563 123.760 120.400 -0.338 0.000 2.504 26 K HA -0.086 4.233 4.320 -0.002 0.000 0.195 26 K C 1.192 177.396 176.600 -0.659 0.000 1.036 26 K CA 0.854 56.802 56.287 -0.564 0.000 0.984 26 K CB -0.394 31.659 32.500 -0.746 0.000 0.788 26 K HN 0.502 nan 8.250 nan 0.000 0.488 27 F N 0.078 120.098 119.950 0.116 0.000 2.683 27 F HA 0.390 4.917 4.527 -0.001 0.000 0.306 27 F C 0.115 176.076 175.800 0.269 0.000 1.102 27 F CA -0.626 57.514 58.000 0.234 0.000 1.244 27 F CB 0.688 39.833 39.000 0.241 0.000 1.029 27 F HN -0.065 nan 8.300 nan 0.000 0.545 28 K N 0.835 121.347 120.400 0.187 0.000 2.427 28 K HA 0.559 4.878 4.320 -0.002 0.000 0.252 28 K C -0.982 175.601 176.600 -0.029 0.000 0.931 28 K CA -0.702 55.685 56.287 0.167 0.000 0.793 28 K CB 2.737 35.328 32.500 0.152 0.000 1.211 28 K HN -0.063 nan 8.250 nan 0.000 0.426 29 L N 4.214 125.407 121.223 -0.051 0.000 2.325 29 L HA 0.145 4.483 4.340 -0.002 0.000 0.284 29 L C 0.553 177.394 176.870 -0.048 0.000 1.089 29 L CA -0.664 54.105 54.840 -0.119 0.000 0.836 29 L CB -0.215 41.769 42.059 -0.126 0.000 1.184 29 L HN 0.691 nan 8.230 nan 0.000 0.444 30 N N 3.082 121.747 118.700 -0.059 0.000 2.322 30 N HA 0.030 4.769 4.740 -0.002 0.000 0.270 30 N C 0.742 176.214 175.510 -0.063 0.000 1.286 30 N CA -0.448 52.575 53.050 -0.045 0.000 0.948 30 N CB 0.546 39.007 38.487 -0.044 0.000 1.164 30 N HN 0.402 nan 8.380 nan 0.000 0.551 31 K N -0.701 119.661 120.400 -0.062 0.000 2.009 31 K HA -0.203 4.116 4.320 -0.002 0.000 0.210 31 K C 1.888 178.401 176.600 -0.144 0.000 1.049 31 K CA 2.049 58.283 56.287 -0.088 0.000 0.929 31 K CB -0.400 32.056 32.500 -0.073 0.000 0.714 31 K HN 0.693 nan 8.250 nan 0.000 0.440 32 S N 0.214 115.837 115.700 -0.129 0.000 2.387 32 S HA -0.128 4.341 4.470 -0.002 0.000 0.226 32 S C 1.694 176.214 174.600 -0.134 0.000 1.026 32 S CA 1.133 59.243 58.200 -0.150 0.000 0.972 32 S CB -0.262 62.874 63.200 -0.107 0.000 0.814 32 S HN 0.398 nan 8.310 nan 0.000 0.477 33 E N 0.987 121.129 120.200 -0.098 0.000 2.110 33 E HA -0.096 4.253 4.350 -0.002 0.000 0.193 33 E C 2.034 178.547 176.600 -0.146 0.000 0.988 33 E CA 1.231 57.584 56.400 -0.077 0.000 0.804 33 E CB -0.360 29.298 29.700 -0.069 0.000 0.745 33 E HN 0.471 nan 8.360 nan 0.000 0.458 34 L N 1.590 122.726 121.223 -0.144 0.000 2.056 34 L HA -0.153 4.186 4.340 -0.002 0.000 0.207 34 L C 2.161 178.936 176.870 -0.158 0.000 1.078 34 L CA 1.829 56.587 54.840 -0.136 0.000 0.749 34 L CB -0.218 41.789 42.059 -0.087 0.000 0.901 34 L HN -0.114 nan 8.230 nan 0.000 0.433 35 K N -0.475 119.778 120.400 -0.245 0.000 2.032 35 K HA -0.263 4.056 4.320 -0.002 0.000 0.209 35 K C 2.179 178.649 176.600 -0.217 0.000 1.048 35 K CA 1.917 57.977 56.287 -0.379 0.000 0.927 35 K CB -0.169 31.943 32.500 -0.646 0.000 0.712 35 K HN 0.503 nan 8.250 nan 0.000 0.441 36 E N 0.483 120.546 120.200 -0.227 0.000 2.051 36 E HA -0.209 4.140 4.350 -0.002 0.000 0.192 36 E C 2.084 178.404 176.600 -0.466 0.000 0.991 36 E CA 1.085 57.352 56.400 -0.223 0.000 0.799 36 E CB -0.073 29.564 29.700 -0.105 0.000 0.748 36 E HN 0.318 nan 8.360 nan 0.000 0.449 37 L N 0.295 121.069 121.223 -0.749 0.000 2.012 37 L HA -0.217 4.122 4.340 -0.002 0.000 0.210 37 L C 2.237 178.955 176.870 -0.253 0.000 1.073 37 L CA 0.935 55.261 54.840 -0.856 0.000 0.748 37 L CB -0.194 41.538 42.059 -0.545 0.000 0.891 37 L HN 0.239 nan 8.230 nan 0.000 0.431 38 L N -0.463 120.725 121.223 -0.058 0.000 1.994 38 L HA -0.213 4.126 4.340 -0.002 0.000 0.208 38 L C 2.612 179.562 176.870 0.134 0.000 1.071 38 L CA 2.306 57.234 54.840 0.146 0.000 0.745 38 L CB -1.504 40.722 42.059 0.278 0.000 0.892 38 L HN 0.286 nan 8.230 nan 0.000 0.431 39 T N -0.343 114.273 114.554 0.103 0.000 2.720 39 T HA -0.164 4.185 4.350 -0.002 0.000 0.268 39 T C 1.931 176.671 174.700 0.066 0.000 1.037 39 T CA 1.216 63.380 62.100 0.106 0.000 1.144 39 T CB -0.036 68.886 68.868 0.091 0.000 0.864 39 T HN 0.294 nan 8.240 nan 0.000 0.444 40 R N 0.485 120.994 120.500 0.016 0.000 2.189 40 R HA 0.148 4.487 4.340 -0.002 0.000 0.203 40 R C 1.853 178.204 176.300 0.086 0.000 1.012 40 R CA 0.698 56.834 56.100 0.059 0.000 1.015 40 R CB 0.111 30.473 30.300 0.102 0.000 0.938 40 R HN 0.401 nan 8.270 nan 0.000 0.472 41 E N 0.200 120.441 120.200 0.067 0.000 2.399 41 E HA 0.175 4.524 4.350 -0.002 0.000 0.205 41 E C 0.803 177.476 176.600 0.122 0.000 0.906 41 E CA 0.287 56.756 56.400 0.115 0.000 0.998 41 E CB 0.741 30.529 29.700 0.147 0.000 1.002 41 E HN 0.158 nan 8.360 nan 0.000 0.501 42 L N 2.302 123.607 121.223 0.138 0.000 2.960 42 L HA 0.235 4.574 4.340 -0.002 0.000 0.274 42 L C -1.878 175.111 176.870 0.199 0.000 1.327 42 L CA -1.073 53.872 54.840 0.175 0.000 0.860 42 L CB 1.024 43.218 42.059 0.225 0.000 1.239 42 L HN -0.136 nan 8.230 nan 0.000 0.551 43 P HA -0.021 nan 4.420 nan 0.000 0.226 43 P C 1.428 178.782 177.300 0.090 0.000 1.153 43 P CA 0.840 64.005 63.100 0.109 0.000 0.777 43 P CB 0.436 32.182 31.700 0.077 0.000 0.794 44 S N -1.012 114.750 115.700 0.104 0.000 2.371 44 S HA -0.070 4.399 4.470 -0.002 0.000 0.224 44 S C 1.492 176.145 174.600 0.089 0.000 1.029 44 S CA 0.580 58.825 58.200 0.076 0.000 0.978 44 S CB -0.980 62.261 63.200 0.070 0.000 0.833 44 S HN 0.126 nan 8.310 nan 0.000 0.466 45 F N 2.214 122.180 119.950 0.027 0.000 2.060 45 F HA -0.037 4.489 4.527 -0.001 0.000 0.295 45 F C 1.906 177.727 175.800 0.035 0.000 1.120 45 F CA 1.057 59.081 58.000 0.040 0.000 1.205 45 F CB -0.597 38.450 39.000 0.080 0.000 0.986 45 F HN 0.110 nan 8.300 nan 0.000 0.470 46 L N 0.395 121.611 121.223 -0.012 0.000 2.046 46 L HA 0.135 4.474 4.340 -0.002 0.000 0.208 46 L C 1.593 178.336 176.870 -0.212 0.000 1.077 46 L CA 1.596 56.340 54.840 -0.159 0.000 0.747 46 L CB -1.163 40.937 42.059 0.068 0.000 0.896 46 L HN 0.605 nan 8.230 nan 0.000 0.432 47 G N -0.899 107.835 108.800 -0.110 0.000 2.525 47 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.248 47 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.248 47 G C -0.441 174.423 174.900 -0.060 0.000 1.238 47 G CA 0.017 45.061 45.100 -0.094 0.000 0.926 47 G HN 0.264 nan 8.290 nan 0.000 0.574 48 K N 0.713 121.074 120.400 -0.065 0.000 2.443 48 K HA 0.660 4.979 4.320 -0.002 0.000 0.251 48 K C 0.906 177.477 176.600 -0.047 0.000 0.972 48 K CA -0.501 55.765 56.287 -0.035 0.000 0.833 48 K CB 1.533 34.022 32.500 -0.018 0.000 1.317 48 K HN 0.950 nan 8.250 nan 0.000 0.441 49 R N -0.933 119.557 120.500 -0.017 0.000 3.932 49 R HA -0.131 4.208 4.340 -0.002 0.000 0.318 49 R C -0.466 175.809 176.300 -0.043 0.000 1.219 49 R CA 0.789 56.881 56.100 -0.012 0.000 0.889 49 R CB -2.693 27.598 30.300 -0.016 0.000 1.309 49 R HN 0.668 nan 8.270 nan 0.000 0.537 50 T N 2.784 117.275 114.554 -0.105 0.000 2.849 50 T HA 0.037 4.386 4.350 -0.002 0.000 0.289 50 T C 0.639 175.259 174.700 -0.134 0.000 1.010 50 T CA 0.657 62.611 62.100 -0.243 0.000 1.161 50 T CB 0.374 68.886 68.868 -0.593 0.000 0.989 50 T HN 0.269 nan 8.240 nan 0.000 0.523 51 D N 2.063 122.399 120.400 -0.106 0.000 2.354 51 D HA 0.168 4.807 4.640 -0.002 0.000 0.247 51 D C 1.067 177.398 176.300 0.051 0.000 1.138 51 D CA -0.805 53.191 54.000 -0.007 0.000 0.958 51 D CB 0.682 41.473 40.800 -0.016 0.000 1.144 51 D HN 0.291 nan 8.370 nan 0.000 0.458 52 E N 0.542 120.800 120.200 0.097 0.000 2.085 52 E HA -0.154 4.195 4.350 -0.002 0.000 0.194 52 E C 2.016 178.674 176.600 0.096 0.000 0.994 52 E CA 2.107 58.584 56.400 0.129 0.000 0.801 52 E CB -0.674 29.074 29.700 0.081 0.000 0.743 52 E HN 0.596 nan 8.360 nan 0.000 0.453 53 A N 0.326 123.173 122.820 0.045 0.000 1.978 53 A HA -0.153 4.165 4.320 -0.002 0.000 0.220 53 A C 2.310 179.901 177.584 0.012 0.000 1.170 53 A CA 2.121 54.173 52.037 0.026 0.000 0.636 53 A CB -0.728 18.276 19.000 0.007 0.000 0.810 53 A HN 0.326 nan 8.150 nan 0.000 0.448 54 A N -1.578 121.226 122.820 -0.027 0.000 1.898 54 A HA 0.162 4.481 4.320 -0.002 0.000 0.214 54 A C 1.975 179.502 177.584 -0.096 0.000 1.183 54 A CA 0.997 52.975 52.037 -0.099 0.000 0.622 54 A CB -0.638 18.242 19.000 -0.200 0.000 0.824 54 A HN 0.466 nan 8.150 nan 0.000 0.444 55 F N 0.495 120.440 119.950 -0.008 0.000 2.171 55 F HA -0.271 4.255 4.527 -0.002 0.000 0.300 55 F C 2.779 178.573 175.800 -0.010 0.000 1.090 55 F CA 1.690 59.685 58.000 -0.008 0.000 1.293 55 F CB -0.081 38.912 39.000 -0.011 0.000 1.013 55 F HN 0.452 nan 8.300 nan 0.000 0.486 56 Q N 0.829 120.731 119.800 0.170 0.000 2.172 56 Q HA -0.129 4.210 4.340 -0.002 0.000 0.200 56 Q C 1.934 177.971 176.000 0.061 0.000 0.964 56 Q CA 1.633 57.492 55.803 0.094 0.000 0.855 56 Q CB -0.519 28.258 28.738 0.065 0.000 0.918 56 Q HN -0.017 nan 8.270 nan 0.000 0.444 57 K N -0.111 120.316 120.400 0.045 0.000 2.097 57 K HA -0.020 4.299 4.320 -0.002 0.000 0.206 57 K C 2.000 178.621 176.600 0.036 0.000 1.049 57 K CA 1.059 57.364 56.287 0.029 0.000 0.933 57 K CB -0.838 31.669 32.500 0.011 0.000 0.717 57 K HN 0.404 nan 8.250 nan 0.000 0.442 58 L N 0.303 121.555 121.223 0.047 0.000 2.027 58 L HA 0.025 4.364 4.340 -0.002 0.000 0.206 58 L C 2.331 179.211 176.870 0.016 0.000 1.074 58 L CA 1.960 56.830 54.840 0.051 0.000 0.745 58 L CB -0.693 41.419 42.059 0.088 0.000 0.898 58 L HN 0.256 nan 8.230 nan 0.000 0.433 59 M N -1.105 118.520 119.600 0.040 0.000 2.080 59 M HA -0.191 4.287 4.480 -0.002 0.000 0.260 59 M C 2.352 178.657 176.300 0.008 0.000 1.068 59 M CA 2.001 57.310 55.300 0.014 0.000 1.109 59 M CB -0.695 31.922 32.600 0.029 0.000 1.342 59 M HN 0.213 nan 8.290 nan 0.000 0.405 60 S N 0.477 116.189 115.700 0.020 0.000 2.359 60 S HA -0.233 4.236 4.470 -0.002 0.000 0.223 60 S C 1.862 176.472 174.600 0.016 0.000 1.039 60 S CA 1.911 60.123 58.200 0.019 0.000 1.042 60 S CB -0.883 62.331 63.200 0.023 0.000 0.915 60 S HN 0.750 nan 8.310 nan 0.000 0.439 61 N N 0.344 119.055 118.700 0.019 0.000 2.309 61 N HA -0.013 4.726 4.740 -0.002 0.000 0.182 61 N C 1.454 176.971 175.510 0.012 0.000 1.018 61 N CA 0.638 53.703 53.050 0.026 0.000 0.876 61 N CB -0.013 38.504 38.487 0.049 0.000 0.972 61 N HN 0.347 nan 8.380 nan 0.000 0.434 62 L N -0.667 120.543 121.223 -0.022 0.000 2.408 62 L HA 0.091 4.430 4.340 -0.002 0.000 0.215 62 L C 0.283 177.150 176.870 -0.005 0.000 1.081 62 L CA 0.180 54.993 54.840 -0.044 0.000 0.840 62 L CB -0.059 41.904 42.059 -0.160 0.000 1.002 62 L HN 0.042 nan 8.230 nan 0.000 0.468 63 D N 0.302 120.705 120.400 0.004 0.000 2.522 63 D HA 0.031 4.670 4.640 -0.002 0.000 0.218 63 D C 1.301 177.615 176.300 0.022 0.000 1.149 63 D CA -0.026 53.985 54.000 0.019 0.000 0.981 63 D CB 0.771 41.583 40.800 0.019 0.000 1.041 63 D HN 0.069 nan 8.370 nan 0.000 0.518 64 S N 2.563 118.278 115.700 0.024 0.000 2.461 64 S HA -0.158 4.311 4.470 -0.002 0.000 0.228 64 S C 1.482 176.097 174.600 0.024 0.000 1.005 64 S CA 0.134 58.348 58.200 0.023 0.000 0.942 64 S CB -0.227 62.986 63.200 0.021 0.000 0.776 64 S HN 0.546 nan 8.310 nan 0.000 0.514 65 N N 1.386 120.103 118.700 0.029 0.000 2.336 65 N HA 0.038 4.777 4.740 -0.002 0.000 0.189 65 N C 0.233 175.759 175.510 0.027 0.000 1.113 65 N CA 0.073 53.141 53.050 0.029 0.000 0.858 65 N CB -0.464 38.044 38.487 0.034 0.000 0.970 65 N HN 0.372 nan 8.380 nan 0.000 0.471 66 R N -0.000 120.515 120.500 0.026 0.000 3.776 66 R HA -0.133 4.206 4.340 -0.002 0.000 0.312 66 R C -0.524 175.790 176.300 0.023 0.000 1.181 66 R CA 1.231 57.344 56.100 0.022 0.000 0.836 66 R CB -1.914 28.398 30.300 0.019 0.000 1.324 66 R HN 0.525 nan 8.270 nan 0.000 0.501 67 D N -1.037 119.380 120.400 0.028 0.000 2.363 67 D HA 0.077 4.716 4.640 -0.002 0.000 0.214 67 D C 0.358 176.673 176.300 0.026 0.000 1.093 67 D CA -0.015 54.002 54.000 0.029 0.000 0.837 67 D CB 0.078 40.900 40.800 0.037 0.000 0.948 67 D HN 0.263 nan 8.370 nan 0.000 0.507 68 N N 0.026 118.740 118.700 0.023 0.000 2.850 68 N HA -0.169 4.569 4.740 -0.002 0.000 0.249 68 N C -1.190 174.331 175.510 0.017 0.000 1.060 68 N CA 0.999 54.059 53.050 0.017 0.000 0.825 68 N CB -0.621 37.873 38.487 0.011 0.000 1.132 68 N HN 0.495 nan 8.380 nan 0.000 0.564 69 E N -0.836 119.383 120.200 0.031 0.000 2.343 69 E HA 0.485 4.834 4.350 -0.002 0.000 0.270 69 E C -0.619 176.021 176.600 0.066 0.000 0.895 69 E CA -0.889 55.536 56.400 0.041 0.000 0.767 69 E CB 2.178 31.911 29.700 0.054 0.000 1.248 69 E HN -0.042 nan 8.360 nan 0.000 0.440 70 V N 2.651 122.618 119.914 0.088 0.000 2.350 70 V HA 0.099 4.218 4.120 -0.002 0.000 0.276 70 V C -0.030 176.227 176.094 0.271 0.000 1.028 70 V CA -0.609 61.776 62.300 0.142 0.000 0.860 70 V CB 0.914 32.813 31.823 0.128 0.000 0.990 70 V HN 0.662 nan 8.190 nan 0.000 0.453 71 D N 2.934 123.475 120.400 0.235 0.000 2.506 71 D HA 0.148 4.787 4.640 -0.002 0.000 0.272 71 D C 0.875 177.244 176.300 0.115 0.000 1.214 71 D CA -0.635 53.537 54.000 0.286 0.000 1.067 71 D CB 0.657 41.575 40.800 0.196 0.000 1.117 71 D HN 0.260 nan 8.370 nan 0.000 0.578 72 F N -0.663 119.116 119.950 -0.285 0.000 2.259 72 F HA -0.056 4.470 4.527 -0.002 0.000 0.298 72 F C 2.312 177.978 175.800 -0.225 0.000 1.088 72 F CA 1.383 58.945 58.000 -0.729 0.000 1.358 72 F CB -0.077 38.458 39.000 -0.775 0.000 1.040 72 F HN 0.488 nan 8.300 nan 0.000 0.505 73 Q N 0.382 120.125 119.800 -0.095 0.000 2.079 73 Q HA -0.221 4.117 4.340 -0.002 0.000 0.200 73 Q C 1.887 177.820 176.000 -0.112 0.000 0.974 73 Q CA 2.074 57.811 55.803 -0.110 0.000 0.840 73 Q CB -0.198 28.540 28.738 -0.000 0.000 0.898 73 Q HN 0.560 nan 8.270 nan 0.000 0.430 74 E N -0.551 119.629 120.200 -0.032 0.000 2.150 74 E HA -0.199 4.150 4.350 -0.002 0.000 0.193 74 E C 1.649 178.271 176.600 0.037 0.000 0.985 74 E CA 1.043 57.450 56.400 0.011 0.000 0.814 74 E CB -0.196 29.534 29.700 0.050 0.000 0.752 74 E HN 0.463 nan 8.360 nan 0.000 0.466 75 Y N 0.643 120.860 120.300 -0.138 0.000 2.242 75 Y HA -0.234 4.315 4.550 -0.002 0.000 0.291 75 Y C 2.095 177.900 175.900 -0.158 0.000 1.137 75 Y CA 1.031 59.085 58.100 -0.076 0.000 1.181 75 Y CB -0.389 38.017 38.460 -0.091 0.000 0.989 75 Y HN 0.021 nan 8.280 nan 0.000 0.527 76 C N -0.657 118.379 119.300 -0.439 0.000 2.432 76 C HA -0.174 4.285 4.460 -0.002 0.000 0.277 76 C C 2.790 177.619 174.990 -0.268 0.000 1.249 76 C CA 1.214 59.958 59.018 -0.457 0.000 1.725 76 C CB -1.252 26.227 27.740 -0.436 0.000 2.028 76 C HN 0.520 nan 8.230 nan 0.000 0.477 77 V N 0.762 120.584 119.914 -0.154 0.000 2.282 77 V HA -0.273 3.846 4.120 -0.002 0.000 0.249 77 V C 2.085 178.146 176.094 -0.055 0.000 1.057 77 V CA 2.589 64.842 62.300 -0.079 0.000 1.032 77 V CB -0.895 30.912 31.823 -0.026 0.000 0.645 77 V HN 0.561 nan 8.190 nan 0.000 0.447 78 F N 0.565 120.389 119.950 -0.209 0.000 2.069 78 F HA -0.189 4.337 4.527 -0.002 0.000 0.298 78 F C 2.067 177.693 175.800 -0.291 0.000 1.113 78 F CA 1.785 59.649 58.000 -0.226 0.000 1.214 78 F CB -0.475 38.401 39.000 -0.206 0.000 0.978 78 F HN 0.036 nan 8.300 nan 0.000 0.474 79 L N -0.533 120.342 121.223 -0.579 0.000 2.083 79 L HA -0.208 4.131 4.340 -0.002 0.000 0.209 79 L C 2.512 179.139 176.870 -0.405 0.000 1.083 79 L CA 1.373 55.824 54.840 -0.648 0.000 0.752 79 L CB -1.163 40.540 42.059 -0.593 0.000 0.899 79 L HN 0.114 nan 8.230 nan 0.000 0.433 80 S N -0.569 114.960 115.700 -0.284 0.000 2.383 80 S HA -0.251 4.218 4.470 -0.002 0.000 0.229 80 S C 2.137 176.642 174.600 -0.157 0.000 1.030 80 S CA 1.612 59.703 58.200 -0.182 0.000 1.002 80 S CB -0.555 62.567 63.200 -0.129 0.000 0.829 80 S HN 0.643 nan 8.310 nan 0.000 0.467 81 C N 1.464 120.659 119.300 -0.175 0.000 2.475 81 C HA 0.131 4.590 4.460 -0.002 0.000 0.279 81 C C 2.348 177.249 174.990 -0.149 0.000 1.322 81 C CA -0.034 58.914 59.018 -0.116 0.000 1.734 81 C CB -1.452 26.254 27.740 -0.056 0.000 2.005 81 C HN 0.575 nan 8.230 nan 0.000 0.495 82 I N 2.009 122.399 120.570 -0.301 0.000 2.163 82 I HA -0.199 3.970 4.170 -0.002 0.000 0.243 82 I C 3.015 179.044 176.117 -0.148 0.000 1.085 82 I CA 1.889 63.024 61.300 -0.275 0.000 1.347 82 I CB -0.704 37.005 38.000 -0.485 0.000 1.044 82 I HN 0.445 nan 8.210 nan 0.000 0.408 83 A N 0.117 122.843 122.820 -0.157 0.000 1.908 83 A HA -0.281 4.038 4.320 -0.002 0.000 0.218 83 A C 2.257 179.821 177.584 -0.034 0.000 1.181 83 A CA 1.981 53.968 52.037 -0.085 0.000 0.627 83 A CB -0.601 18.340 19.000 -0.097 0.000 0.818 83 A HN 0.342 nan 8.150 nan 0.000 0.445 84 M N -1.119 118.455 119.600 -0.043 0.000 2.117 84 M HA -0.093 4.386 4.480 -0.002 0.000 0.262 84 M C 2.038 178.349 176.300 0.019 0.000 1.065 84 M CA 1.518 56.811 55.300 -0.012 0.000 1.114 84 M CB -0.445 32.145 32.600 -0.018 0.000 1.361 84 M HN 0.316 nan 8.290 nan 0.000 0.408 85 M N -1.444 118.172 119.600 0.026 0.000 2.175 85 M HA -0.191 4.288 4.480 -0.002 0.000 0.264 85 M C 2.343 178.693 176.300 0.084 0.000 1.063 85 M CA 1.255 56.600 55.300 0.076 0.000 1.119 85 M CB -1.728 30.928 32.600 0.094 0.000 1.377 85 M HN 0.334 nan 8.290 nan 0.000 0.415 86 C N 0.466 119.806 119.300 0.067 0.000 2.440 86 C HA -0.130 4.329 4.460 -0.002 0.000 0.278 86 C C 2.540 177.645 174.990 0.192 0.000 1.295 86 C CA 1.146 60.228 59.018 0.106 0.000 1.738 86 C CB -1.558 26.246 27.740 0.106 0.000 1.987 86 C HN 0.628 nan 8.230 nan 0.000 0.492 87 N N 1.132 119.918 118.700 0.144 0.000 2.104 87 N HA -0.154 4.585 4.740 -0.002 0.000 0.190 87 N C 1.635 177.188 175.510 0.071 0.000 1.024 87 N CA 1.542 54.690 53.050 0.163 0.000 0.853 87 N CB -0.292 38.227 38.487 0.054 0.000 1.008 87 N HN 0.553 nan 8.380 nan 0.000 0.424 88 E N -0.924 119.242 120.200 -0.057 0.000 2.118 88 E HA -0.221 4.128 4.350 -0.002 0.000 0.195 88 E C 1.637 177.792 176.600 -0.741 0.000 0.992 88 E CA 1.013 57.252 56.400 -0.269 0.000 0.804 88 E CB -0.309 29.293 29.700 -0.162 0.000 0.741 88 E HN 0.495 nan 8.360 nan 0.000 0.458 89 F N 0.543 119.941 119.950 -0.920 0.000 2.091 89 F HA -0.259 4.266 4.527 -0.002 0.000 0.299 89 F C 1.797 177.235 175.800 -0.603 0.000 1.103 89 F CA 1.549 58.943 58.000 -1.009 0.000 1.228 89 F CB -0.289 38.365 39.000 -0.578 0.000 0.984 89 F HN -0.070 nan 8.300 nan 0.000 0.477 90 F N 0.812 120.586 119.950 -0.293 0.000 2.293 90 F HA -0.097 4.429 4.527 -0.001 0.000 0.300 90 F C 2.221 177.843 175.800 -0.296 0.000 1.086 90 F CA 1.449 59.292 58.000 -0.260 0.000 1.375 90 F CB -0.477 38.492 39.000 -0.052 0.000 1.045 90 F HN 0.051 nan 8.300 nan 0.000 0.516 91 E N -0.476 119.644 120.200 -0.134 0.000 2.481 91 E HA 0.106 4.455 4.350 -0.002 0.000 0.195 91 E C 1.562 178.042 176.600 -0.199 0.000 1.047 91 E CA 0.487 56.808 56.400 -0.131 0.000 0.867 91 E CB -0.067 29.582 29.700 -0.086 0.000 0.858 91 E HN 0.409 nan 8.360 nan 0.000 0.513 92 G N 0.718 109.296 108.800 -0.370 0.000 2.149 92 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.235 92 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.235 92 G C 0.260 175.126 174.900 -0.056 0.000 1.018 92 G CA 0.053 44.992 45.100 -0.267 0.000 0.728 92 G HN 0.253 nan 8.290 nan 0.000 0.508 93 F N -1.228 118.677 119.950 -0.075 0.000 2.183 93 F HA -0.214 4.313 4.527 -0.001 0.000 0.318 93 F C 0.005 175.794 175.800 -0.018 0.000 0.958 93 F CA 1.440 59.425 58.000 -0.025 0.000 0.912 93 F CB -2.184 36.809 39.000 -0.012 0.000 4.135 93 F HN 0.418 nan 8.300 nan 0.000 0.137 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P CA 0.000 63.171 63.100 0.118 0.000 0.800 94 P CB 0.000 31.753 31.700 0.089 0.000 0.726