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 1v9b_1_F DATA FIRST_RESID 1 DATA SEQUENCE MIIVYTTFPD WESAEKVVKT LLKERLIAXA NLREHRAFYW WEGKIEEDKE DATA SEQUENCE VGAILKTRED LWEELKERIK ELHPYDVPAI IRIDVDDVNE DYLKWLIEET DATA SEQUENCE KK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.049 0.000 1.140 1 M CA 0.000 55.343 55.300 0.072 0.000 0.988 1 M CB 0.000 32.672 32.600 0.121 0.000 1.302 2 I N -0.972 119.632 120.570 0.056 0.000 3.074 2 I HA 0.787 5.013 4.170 0.095 0.000 0.310 2 I C -1.547 174.601 176.117 0.052 0.000 1.153 2 I CA -1.160 60.150 61.300 0.017 0.000 0.993 2 I CB 2.400 40.376 38.000 -0.039 0.000 1.237 2 I HN 0.636 nan 8.210 nan 0.000 0.443 3 I N 3.753 124.336 120.570 0.023 0.000 2.404 3 I HA 0.491 4.718 4.170 0.095 0.000 0.293 3 I C -0.401 175.754 176.117 0.063 0.000 0.992 3 I CA -0.803 60.536 61.300 0.066 0.000 1.149 3 I CB 1.921 39.952 38.000 0.052 0.000 1.315 3 I HN 0.367 nan 8.210 nan 0.000 0.446 4 V N 7.509 127.508 119.914 0.142 0.000 2.448 4 V HA 0.347 4.524 4.120 0.095 0.000 0.295 4 V C -0.900 175.344 176.094 0.249 0.000 1.025 4 V CA -0.786 61.626 62.300 0.187 0.000 0.859 4 V CB 2.053 34.042 31.823 0.277 0.000 0.988 4 V HN 0.572 nan 8.190 nan 0.000 0.431 5 Y N 3.456 123.811 120.300 0.092 0.000 2.335 5 Y HA 0.692 5.293 4.550 0.085 0.000 0.338 5 Y C 0.080 176.033 175.900 0.088 0.000 0.977 5 Y CA 0.023 58.176 58.100 0.089 0.000 1.114 5 Y CB 1.936 40.427 38.460 0.052 0.000 1.182 5 Y HN 0.681 nan 8.280 nan 0.000 0.463 6 T N 3.365 117.645 114.554 -0.456 0.000 2.843 6 T HA 0.571 4.978 4.350 0.095 0.000 0.302 6 T C -1.129 173.245 174.700 -0.542 0.000 1.232 6 T CA -0.378 61.477 62.100 -0.408 0.000 1.009 6 T CB 1.409 70.153 68.868 -0.208 0.000 1.254 6 T HN 0.759 nan 8.240 nan 0.000 0.504 7 T N 0.555 114.871 114.554 -0.396 0.000 2.907 7 T HA 0.833 5.240 4.350 0.095 0.000 0.292 7 T C -1.293 173.223 174.700 -0.307 0.000 1.043 7 T CA -0.593 61.389 62.100 -0.197 0.000 1.003 7 T CB 1.096 70.005 68.868 0.068 0.000 1.084 7 T HN 0.363 nan 8.240 nan 0.000 0.483 8 F N 1.513 121.390 119.950 -0.122 0.000 2.593 8 F HA 0.557 5.138 4.527 0.091 0.000 0.320 8 F C -1.599 173.992 175.800 -0.349 0.000 1.060 8 F CA -2.523 55.264 58.000 -0.355 0.000 0.940 8 F CB 2.224 40.968 39.000 -0.427 0.000 1.268 8 F HN 0.347 nan 8.300 nan 0.000 0.475 9 P HA 0.011 nan 4.420 nan 0.000 0.231 9 P C -0.872 176.357 177.300 -0.119 0.000 1.168 9 P CA 1.112 64.135 63.100 -0.127 0.000 0.779 9 P CB 0.250 31.852 31.700 -0.164 0.000 0.844 10 D N -3.999 116.304 120.400 -0.162 0.000 2.692 10 D HA 0.079 4.776 4.640 0.095 0.000 0.290 10 D C 0.083 176.247 176.300 -0.226 0.000 1.281 10 D CA -0.812 53.094 54.000 -0.157 0.000 0.804 10 D CB -0.449 40.319 40.800 -0.054 0.000 1.331 10 D HN -0.237 nan 8.370 nan 0.000 0.432 11 W N -0.195 121.039 121.300 -0.111 0.000 2.388 11 W HA 0.003 4.679 4.660 0.027 0.000 0.294 11 W C 2.217 178.628 176.519 -0.179 0.000 1.212 11 W CA 1.241 58.501 57.345 -0.142 0.000 1.271 11 W CB 0.033 29.433 29.460 -0.100 0.000 1.126 11 W HN 0.615 nan 8.180 nan 0.000 0.535 12 E N 0.717 120.963 120.200 0.077 0.000 2.038 12 E HA -0.225 4.181 4.350 0.095 0.000 0.195 12 E C 2.260 178.793 176.600 -0.113 0.000 1.000 12 E CA 2.509 58.904 56.400 -0.009 0.000 0.803 12 E CB -0.657 29.037 29.700 -0.010 0.000 0.750 12 E HN 0.134 nan 8.360 nan 0.000 0.448 13 S N 0.034 115.635 115.700 -0.165 0.000 2.383 13 S HA -0.066 4.461 4.470 0.095 0.000 0.227 13 S C 2.251 176.521 174.600 -0.550 0.000 1.026 13 S CA 1.212 59.268 58.200 -0.241 0.000 0.981 13 S CB -0.654 62.446 63.200 -0.167 0.000 0.818 13 S HN 0.375 nan 8.310 nan 0.000 0.472 14 A N 2.095 124.419 122.820 -0.828 0.000 1.865 14 A HA -0.132 4.244 4.320 0.095 0.000 0.217 14 A C 2.174 179.275 177.584 -0.806 0.000 1.191 14 A CA 1.717 52.804 52.037 -1.583 0.000 0.623 14 A CB -0.965 17.380 19.000 -1.093 0.000 0.826 14 A HN 0.658 nan 8.150 nan 0.000 0.444 15 E N -0.537 119.451 120.200 -0.353 0.000 2.058 15 E HA -0.227 4.180 4.350 0.095 0.000 0.194 15 E C 2.130 178.630 176.600 -0.166 0.000 0.997 15 E CA 1.525 57.831 56.400 -0.157 0.000 0.801 15 E CB -0.145 29.537 29.700 -0.030 0.000 0.746 15 E HN 0.651 nan 8.360 nan 0.000 0.450 16 K N 0.703 120.995 120.400 -0.180 0.000 1.991 16 K HA -0.189 4.188 4.320 0.095 0.000 0.212 16 K C 2.112 178.638 176.600 -0.124 0.000 1.049 16 K CA 1.620 57.831 56.287 -0.127 0.000 0.932 16 K CB -0.121 32.312 32.500 -0.112 0.000 0.717 16 K HN -0.031 nan 8.250 nan 0.000 0.441 17 V N 0.705 120.510 119.914 -0.182 0.000 2.295 17 V HA -0.237 3.940 4.120 0.095 0.000 0.246 17 V C 2.363 178.424 176.094 -0.054 0.000 1.049 17 V CA 1.661 63.909 62.300 -0.087 0.000 1.024 17 V CB -0.275 31.554 31.823 0.010 0.000 0.648 17 V HN 0.200 nan 8.190 nan 0.000 0.447 18 V N -0.306 119.535 119.914 -0.122 0.000 2.343 18 V HA -0.289 3.888 4.120 0.095 0.000 0.247 18 V C 2.445 178.531 176.094 -0.013 0.000 1.051 18 V CA 2.123 64.399 62.300 -0.040 0.000 1.036 18 V CB -0.666 31.116 31.823 -0.067 0.000 0.654 18 V HN 0.545 nan 8.190 nan 0.000 0.451 19 K N -0.585 119.795 120.400 -0.034 0.000 2.097 19 K HA -0.129 4.248 4.320 0.095 0.000 0.205 19 K C 2.199 178.794 176.600 -0.008 0.000 1.050 19 K CA 1.741 58.020 56.287 -0.014 0.000 0.938 19 K CB -0.376 32.111 32.500 -0.022 0.000 0.718 19 K HN 0.446 nan 8.250 nan 0.000 0.442 20 T N 1.875 116.420 114.554 -0.015 0.000 2.777 20 T HA -0.070 4.337 4.350 0.095 0.000 0.266 20 T C 1.787 176.489 174.700 0.003 0.000 1.040 20 T CA 0.937 63.033 62.100 -0.007 0.000 1.141 20 T CB -0.114 68.749 68.868 -0.008 0.000 0.868 20 T HN 0.109 nan 8.240 nan 0.000 0.444 21 L N 0.276 121.508 121.223 0.014 0.000 2.083 21 L HA -0.034 4.363 4.340 0.095 0.000 0.209 21 L C 2.433 179.314 176.870 0.018 0.000 1.083 21 L CA 1.060 55.915 54.840 0.025 0.000 0.752 21 L CB -0.548 41.541 42.059 0.050 0.000 0.899 21 L HN 0.261 nan 8.230 nan 0.000 0.433 22 L N -0.415 120.818 121.223 0.017 0.000 2.027 22 L HA -0.195 4.201 4.340 0.095 0.000 0.206 22 L C 2.645 179.514 176.870 -0.001 0.000 1.074 22 L CA 1.321 56.168 54.840 0.012 0.000 0.745 22 L CB -0.377 41.697 42.059 0.025 0.000 0.898 22 L HN 0.170 nan 8.230 nan 0.000 0.433 23 K N 0.123 120.522 120.400 -0.000 0.000 2.063 23 K HA -0.198 4.179 4.320 0.095 0.000 0.208 23 K C 1.721 178.315 176.600 -0.010 0.000 1.048 23 K CA 1.490 57.773 56.287 -0.005 0.000 0.928 23 K CB -0.116 32.381 32.500 -0.005 0.000 0.713 23 K HN 0.382 nan 8.250 nan 0.000 0.442 24 E N 0.453 120.648 120.200 -0.008 0.000 2.502 24 E HA 0.019 4.425 4.350 0.095 0.000 0.194 24 E C -0.399 176.191 176.600 -0.016 0.000 1.062 24 E CA -0.111 56.283 56.400 -0.011 0.000 0.867 24 E CB 0.107 29.803 29.700 -0.006 0.000 0.888 24 E HN 0.153 nan 8.360 nan 0.000 0.510 25 R N 0.054 120.541 120.500 -0.021 0.000 3.416 25 R HA -0.201 4.195 4.340 0.095 0.000 0.263 25 R C 0.563 176.846 176.300 -0.029 0.000 1.053 25 R CA 0.105 56.183 56.100 -0.037 0.000 0.705 25 R CB -1.980 28.288 30.300 -0.053 0.000 1.124 25 R HN 0.278 nan 8.270 nan 0.000 0.444 26 L N 0.220 121.438 121.223 -0.007 0.000 2.529 26 L HA 0.252 4.649 4.340 0.095 0.000 0.223 26 L C 1.160 178.046 176.870 0.026 0.000 1.113 26 L CA 0.517 55.363 54.840 0.010 0.000 0.861 26 L CB 0.160 42.230 42.059 0.019 0.000 1.012 26 L HN 0.322 nan 8.230 nan 0.000 0.461 27 I N -5.009 115.570 120.570 0.016 0.000 3.006 27 I HA 0.779 5.006 4.170 0.095 0.000 0.306 27 I C -0.665 175.440 176.117 -0.020 0.000 1.250 27 I CA -1.003 60.315 61.300 0.030 0.000 0.996 27 I CB 1.820 39.867 38.000 0.079 0.000 1.261 27 I HN -0.246 nan 8.210 nan 0.000 0.442 31 N N 0.687 119.485 118.700 0.163 0.000 2.448 31 N HA 0.689 5.485 4.740 0.095 0.000 0.279 31 N C -1.493 174.120 175.510 0.171 0.000 1.025 31 N CA -0.239 52.906 53.050 0.159 0.000 0.898 31 N CB 1.487 40.063 38.487 0.149 0.000 1.303 31 N HN 0.461 nan 8.380 nan 0.000 0.495 32 L N 2.359 123.692 121.223 0.184 0.000 2.346 32 L HA 0.672 5.069 4.340 0.095 0.000 0.274 32 L C 0.194 177.210 176.870 0.243 0.000 1.007 32 L CA -0.643 54.295 54.840 0.162 0.000 0.818 32 L CB 1.234 43.363 42.059 0.117 0.000 1.284 32 L HN 0.505 nan 8.230 nan 0.000 0.424 33 R N 1.410 121.991 120.500 0.134 0.000 2.663 33 R HA 0.502 4.899 4.340 0.095 0.000 0.267 33 R C -1.114 175.207 176.300 0.035 0.000 1.038 33 R CA -0.679 55.545 56.100 0.206 0.000 0.886 33 R CB 1.104 31.531 30.300 0.212 0.000 1.249 33 R HN 0.625 nan 8.270 nan 0.000 0.463 34 E N 2.376 122.631 120.200 0.092 0.000 2.371 34 E HA 0.254 4.661 4.350 0.095 0.000 0.257 34 E C -0.232 176.397 176.600 0.048 0.000 1.134 34 E CA -0.256 56.108 56.400 -0.060 0.000 0.919 34 E CB 0.665 30.414 29.700 0.082 0.000 1.025 34 E HN 0.693 nan 8.360 nan 0.000 0.438 35 H N -1.156 117.948 119.070 0.057 0.000 3.003 35 H HA 0.421 5.031 4.556 0.090 0.000 0.327 35 H C -1.041 174.331 175.328 0.072 0.000 1.353 35 H CA -1.184 54.918 56.048 0.090 0.000 1.142 35 H CB 1.001 30.838 29.762 0.124 0.000 1.864 35 H HN 0.357 nan 8.280 nan 0.000 0.529 36 R N 1.232 121.933 120.500 0.335 0.000 2.255 36 R HA 0.618 5.014 4.340 0.095 0.000 0.326 36 R C -0.631 175.814 176.300 0.242 0.000 0.986 36 R CA -0.602 55.610 56.100 0.188 0.000 0.847 36 R CB 1.801 32.193 30.300 0.154 0.000 1.111 36 R HN 0.629 nan 8.270 nan 0.000 0.452 37 A N 3.690 126.580 122.820 0.117 0.000 2.306 37 A HA 0.688 5.065 4.320 0.095 0.000 0.314 37 A C -0.957 176.505 177.584 -0.203 0.000 1.164 37 A CA -0.386 51.756 52.037 0.176 0.000 0.822 37 A CB 0.428 19.645 19.000 0.362 0.000 1.130 37 A HN 0.586 nan 8.150 nan 0.000 0.496 38 F N 1.498 121.510 119.950 0.102 0.000 2.529 38 F HA 0.661 5.241 4.527 0.089 0.000 0.320 38 F C -0.326 175.506 175.800 0.053 0.000 1.118 38 F CA -0.180 57.775 58.000 -0.076 0.000 0.915 38 F CB 1.894 40.852 39.000 -0.070 0.000 1.161 38 F HN 0.696 nan 8.300 nan 0.000 0.445 39 Y N -0.879 119.478 120.300 0.095 0.000 2.774 39 Y HA 0.508 5.113 4.550 0.091 0.000 0.346 39 Y C -1.926 174.029 175.900 0.092 0.000 1.222 39 Y CA -2.614 55.550 58.100 0.107 0.000 1.088 39 Y CB 0.364 38.909 38.460 0.142 0.000 1.354 39 Y HN 0.457 nan 8.280 nan 0.000 0.455 40 W N 2.356 123.862 121.300 0.344 0.000 2.238 40 W HA 0.400 5.118 4.660 0.097 0.000 0.321 40 W C -0.617 176.172 176.519 0.449 0.000 1.293 40 W CA 0.093 57.592 57.345 0.255 0.000 1.204 40 W CB 0.926 30.481 29.460 0.159 0.000 1.167 40 W HN 0.600 nan 8.180 nan 0.000 0.553 41 W N 5.153 126.652 121.300 0.332 0.000 2.934 41 W HA 0.226 4.946 4.660 0.100 0.000 0.333 41 W C -0.529 176.098 176.519 0.180 0.000 1.035 41 W CA -0.897 56.606 57.345 0.263 0.000 1.256 41 W CB 1.126 30.739 29.460 0.256 0.000 1.306 41 W HN 0.677 nan 8.180 nan 0.000 0.430 42 E N 3.445 123.391 120.200 -0.423 0.000 2.320 42 E HA -0.216 4.191 4.350 0.095 0.000 0.234 42 E C 0.968 177.548 176.600 -0.034 0.000 1.183 42 E CA 1.133 57.347 56.400 -0.309 0.000 0.713 42 E CB -1.322 28.184 29.700 -0.323 0.000 1.226 42 E HN 1.026 nan 8.360 nan 0.000 0.382 43 G N 0.232 109.067 108.800 0.057 0.000 2.241 43 G HA2 -0.363 3.653 3.960 0.095 0.000 0.244 43 G HA3 -0.363 3.653 3.960 0.095 0.000 0.244 43 G C 0.179 175.290 174.900 0.350 0.000 0.998 43 G CA 0.748 45.931 45.100 0.138 0.000 0.621 43 G HN 0.543 nan 8.290 nan 0.000 0.519 44 K N -0.312 120.309 120.400 0.368 0.000 2.482 44 K HA 0.793 5.169 4.320 0.095 0.000 0.257 44 K C -0.271 176.362 176.600 0.055 0.000 0.969 44 K CA -1.361 55.100 56.287 0.290 0.000 0.842 44 K CB 1.886 34.462 32.500 0.128 0.000 1.359 44 K HN 0.100 nan 8.250 nan 0.000 0.441 45 I N 2.293 122.607 120.570 -0.426 0.000 2.618 45 I HA 0.054 4.281 4.170 0.095 0.000 0.284 45 I C 0.171 176.120 176.117 -0.279 0.000 1.146 45 I CA 0.279 61.233 61.300 -0.578 0.000 1.425 45 I CB 0.546 38.089 38.000 -0.761 0.000 1.383 45 I HN 0.548 nan 8.210 nan 0.000 0.562 46 E N 5.976 125.983 120.200 -0.321 0.000 2.320 46 E HA 0.443 4.850 4.350 0.095 0.000 0.264 46 E C -1.038 175.237 176.600 -0.541 0.000 0.923 46 E CA -0.704 55.484 56.400 -0.354 0.000 0.796 46 E CB 2.585 32.094 29.700 -0.319 0.000 1.262 46 E HN 0.502 nan 8.360 nan 0.000 0.428 47 E N 1.317 121.219 120.200 -0.497 0.000 2.272 47 E HA 0.415 4.821 4.350 0.095 0.000 0.269 47 E C -1.706 174.605 176.600 -0.481 0.000 0.877 47 E CA -0.437 55.539 56.400 -0.707 0.000 0.755 47 E CB 1.708 31.022 29.700 -0.642 0.000 1.192 47 E HN 0.360 nan 8.360 nan 0.000 0.422 48 D N 2.549 122.688 120.400 -0.434 0.000 2.837 48 D HA 0.195 4.892 4.640 0.095 0.000 0.220 48 D C -1.610 174.613 176.300 -0.130 0.000 1.236 48 D CA -0.596 53.277 54.000 -0.213 0.000 0.838 48 D CB 1.535 42.259 40.800 -0.126 0.000 1.647 48 D HN 0.244 nan 8.370 nan 0.000 0.486 49 K N 2.079 122.425 120.400 -0.091 0.000 2.297 49 K HA 0.392 4.769 4.320 0.095 0.000 0.286 49 K C -0.452 176.087 176.600 -0.102 0.000 1.053 49 K CA -0.099 56.144 56.287 -0.074 0.000 0.940 49 K CB 0.683 33.155 32.500 -0.047 0.000 1.019 49 K HN 0.398 nan 8.250 nan 0.000 0.475 50 E N 1.782 121.855 120.200 -0.212 0.000 2.404 50 E HA 0.404 4.810 4.350 0.095 0.000 0.264 50 E C -1.337 174.911 176.600 -0.587 0.000 0.946 50 E CA -1.248 54.955 56.400 -0.328 0.000 0.806 50 E CB 2.162 31.713 29.700 -0.249 0.000 1.334 50 E HN 0.202 nan 8.360 nan 0.000 0.429 51 V N 1.234 120.818 119.914 -0.551 0.000 2.376 51 V HA 0.431 4.608 4.120 0.095 0.000 0.287 51 V C 0.067 175.976 176.094 -0.308 0.000 1.015 51 V CA -0.653 61.258 62.300 -0.648 0.000 0.834 51 V CB 1.305 32.535 31.823 -0.989 0.000 1.001 51 V HN 0.726 nan 8.190 nan 0.000 0.428 52 G N 3.416 112.110 108.800 -0.175 0.000 2.420 52 G HA2 0.670 4.687 3.960 0.095 0.000 0.284 52 G HA3 0.670 4.687 3.960 0.095 0.000 0.284 52 G C -0.348 174.610 174.900 0.096 0.000 1.177 52 G CA -0.028 45.148 45.100 0.125 0.000 0.841 52 G HN 1.097 nan 8.290 nan 0.000 0.527 53 A N 1.756 124.606 122.820 0.050 0.000 2.359 53 A HA 0.689 5.066 4.320 0.095 0.000 0.303 53 A C -0.492 177.218 177.584 0.210 0.000 1.066 53 A CA -0.590 51.540 52.037 0.156 0.000 0.730 53 A CB 1.030 20.188 19.000 0.263 0.000 1.211 53 A HN 0.631 nan 8.150 nan 0.000 0.439 54 I N 3.707 124.436 120.570 0.264 0.000 2.328 54 I HA 0.298 4.525 4.170 0.095 0.000 0.287 54 I C -0.689 175.557 176.117 0.216 0.000 1.012 54 I CA -0.209 61.261 61.300 0.283 0.000 1.195 54 I CB 1.073 39.218 38.000 0.242 0.000 1.350 54 I HN 0.507 nan 8.210 nan 0.000 0.464 55 L N 6.881 128.230 121.223 0.210 0.000 2.331 55 L HA 0.565 4.962 4.340 0.095 0.000 0.275 55 L C -0.388 176.592 176.870 0.184 0.000 1.022 55 L CA -0.888 54.066 54.840 0.190 0.000 0.812 55 L CB 1.249 43.420 42.059 0.188 0.000 1.257 55 L HN 0.485 nan 8.230 nan 0.000 0.435 56 K N 1.446 121.959 120.400 0.189 0.000 2.413 56 K HA 0.694 5.071 4.320 0.095 0.000 0.257 56 K C -0.662 176.033 176.600 0.159 0.000 0.946 56 K CA -0.487 55.919 56.287 0.198 0.000 0.823 56 K CB 2.426 35.097 32.500 0.286 0.000 1.109 56 K HN 0.587 nan 8.250 nan 0.000 0.427 57 T N 0.595 115.230 114.554 0.135 0.000 2.671 57 T HA 0.344 4.751 4.350 0.095 0.000 0.300 57 T C -1.182 173.570 174.700 0.085 0.000 1.238 57 T CA -0.860 61.294 62.100 0.091 0.000 1.020 57 T CB 1.035 69.964 68.868 0.101 0.000 1.503 57 T HN 0.518 nan 8.240 nan 0.000 0.497 58 R N 1.147 121.683 120.500 0.060 0.000 2.582 58 R HA 0.259 4.656 4.340 0.095 0.000 0.271 58 R C 1.274 177.627 176.300 0.088 0.000 1.078 58 R CA -0.102 56.033 56.100 0.058 0.000 1.127 58 R CB 0.650 30.968 30.300 0.031 0.000 1.038 58 R HN 0.771 nan 8.270 nan 0.000 0.500 59 E N 1.472 121.717 120.200 0.075 0.000 2.150 59 E HA -0.234 4.172 4.350 0.095 0.000 0.193 59 E C 0.972 177.648 176.600 0.127 0.000 0.985 59 E CA 1.820 58.272 56.400 0.085 0.000 0.814 59 E CB -0.233 29.495 29.700 0.046 0.000 0.752 59 E HN 0.701 nan 8.360 nan 0.000 0.466 60 D N 1.237 121.693 120.400 0.094 0.000 2.264 60 D HA -0.162 4.535 4.640 0.095 0.000 0.208 60 D C 1.682 178.044 176.300 0.104 0.000 0.966 60 D CA 0.699 54.754 54.000 0.091 0.000 0.864 60 D CB -0.122 40.710 40.800 0.053 0.000 0.933 60 D HN 0.344 nan 8.370 nan 0.000 0.499 61 L N -0.308 120.985 121.223 0.116 0.000 2.592 61 L HA 0.128 4.525 4.340 0.095 0.000 0.227 61 L C 2.238 179.199 176.870 0.151 0.000 1.127 61 L CA -0.419 54.480 54.840 0.099 0.000 0.884 61 L CB -0.323 41.779 42.059 0.072 0.000 1.065 61 L HN 0.183 nan 8.230 nan 0.000 0.457 62 W N 1.918 123.229 121.300 0.018 0.000 2.301 62 W HA -0.328 4.387 4.660 0.093 0.000 0.325 62 W C 2.019 178.549 176.519 0.019 0.000 1.250 62 W CA 2.028 59.386 57.345 0.022 0.000 1.261 62 W CB 0.093 29.567 29.460 0.023 0.000 1.157 62 W HN 0.192 nan 8.180 nan 0.000 0.473 63 E N 0.492 120.522 120.200 -0.283 0.000 2.058 63 E HA -0.297 4.110 4.350 0.095 0.000 0.194 63 E C 2.110 178.517 176.600 -0.322 0.000 0.997 63 E CA 2.308 58.450 56.400 -0.429 0.000 0.801 63 E CB -0.738 28.870 29.700 -0.154 0.000 0.746 63 E HN 0.482 nan 8.360 nan 0.000 0.450 64 E N -0.628 119.474 120.200 -0.163 0.000 2.077 64 E HA -0.191 4.216 4.350 0.095 0.000 0.193 64 E C 2.058 178.581 176.600 -0.128 0.000 0.989 64 E CA 1.037 57.368 56.400 -0.114 0.000 0.800 64 E CB -0.162 29.507 29.700 -0.052 0.000 0.746 64 E HN 0.243 nan 8.360 nan 0.000 0.452 65 L N 1.632 122.783 121.223 -0.120 0.000 2.056 65 L HA -0.151 4.246 4.340 0.095 0.000 0.207 65 L C 2.285 179.048 176.870 -0.178 0.000 1.078 65 L CA 1.961 56.753 54.840 -0.079 0.000 0.749 65 L CB -0.495 41.588 42.059 0.040 0.000 0.901 65 L HN -0.003 nan 8.230 nan 0.000 0.433 66 K N -0.793 119.338 120.400 -0.449 0.000 2.026 66 K HA -0.197 4.179 4.320 0.095 0.000 0.208 66 K C 1.948 178.375 176.600 -0.288 0.000 1.048 66 K CA 1.588 57.543 56.287 -0.554 0.000 0.929 66 K CB -0.085 31.759 32.500 -1.094 0.000 0.713 66 K HN 0.321 nan 8.250 nan 0.000 0.439 67 E N 0.567 120.615 120.200 -0.253 0.000 2.110 67 E HA -0.184 4.223 4.350 0.095 0.000 0.193 67 E C 2.095 178.642 176.600 -0.088 0.000 0.988 67 E CA 0.901 57.213 56.400 -0.147 0.000 0.804 67 E CB -0.138 29.486 29.700 -0.127 0.000 0.745 67 E HN 0.173 nan 8.360 nan 0.000 0.458 68 R N 1.012 121.465 120.500 -0.079 0.000 2.066 68 R HA 0.008 4.405 4.340 0.095 0.000 0.232 68 R C 2.321 178.619 176.300 -0.002 0.000 1.131 68 R CA 0.954 57.034 56.100 -0.033 0.000 0.955 68 R CB -0.703 29.584 30.300 -0.023 0.000 0.851 68 R HN 0.169 nan 8.270 nan 0.000 0.432 69 I N 0.569 121.139 120.570 -0.000 0.000 2.226 69 I HA -0.288 3.938 4.170 0.095 0.000 0.245 69 I C 2.018 178.177 176.117 0.069 0.000 1.100 69 I CA 1.436 62.772 61.300 0.060 0.000 1.374 69 I CB -0.261 37.781 38.000 0.070 0.000 1.057 69 I HN 0.169 nan 8.210 nan 0.000 0.413 70 K N 0.686 121.089 120.400 0.005 0.000 2.152 70 K HA -0.201 4.176 4.320 0.095 0.000 0.206 70 K C 1.911 178.529 176.600 0.029 0.000 1.048 70 K CA 1.456 57.745 56.287 0.003 0.000 0.933 70 K CB -0.134 32.343 32.500 -0.039 0.000 0.721 70 K HN 0.464 nan 8.250 nan 0.000 0.447 71 E N 0.582 120.795 120.200 0.020 0.000 2.076 71 E HA -0.087 4.320 4.350 0.095 0.000 0.190 71 E C 1.899 178.525 176.600 0.043 0.000 0.979 71 E CA 0.800 57.214 56.400 0.023 0.000 0.807 71 E CB 0.056 29.759 29.700 0.007 0.000 0.761 71 E HN 0.219 nan 8.360 nan 0.000 0.454 72 L N 0.281 121.537 121.223 0.055 0.000 2.446 72 L HA 0.066 4.463 4.340 0.095 0.000 0.219 72 L C 1.322 178.241 176.870 0.081 0.000 1.116 72 L CA -0.069 54.804 54.840 0.055 0.000 0.844 72 L CB -0.170 41.914 42.059 0.042 0.000 0.970 72 L HN 0.184 nan 8.230 nan 0.000 0.457 73 H N 2.863 121.952 119.070 0.031 0.000 2.928 73 H HA 0.028 4.640 4.556 0.094 0.000 0.338 73 H C -1.405 173.927 175.328 0.007 0.000 1.047 73 H CA -1.191 54.869 56.048 0.020 0.000 1.435 73 H CB 1.538 31.272 29.762 -0.046 0.000 1.428 73 H HN -0.055 nan 8.280 nan 0.000 0.590 74 P HA -0.131 nan 4.420 nan 0.000 0.219 74 P C 0.003 177.422 177.300 0.199 0.000 1.150 74 P CA 0.893 64.031 63.100 0.064 0.000 0.814 74 P CB 0.224 31.860 31.700 -0.106 0.000 0.787 75 Y N 0.993 121.503 120.300 0.351 0.000 2.397 75 Y HA 0.036 4.641 4.550 0.093 0.000 0.335 75 Y C 1.888 177.796 175.900 0.013 0.000 1.213 75 Y CA -0.722 57.424 58.100 0.077 0.000 1.391 75 Y CB -0.191 38.195 38.460 -0.124 0.000 1.293 75 Y HN -0.122 nan 8.280 nan 0.000 0.557 76 D N 1.004 121.522 120.400 0.196 0.000 2.084 76 D HA -0.103 4.593 4.640 0.095 0.000 0.194 76 D C -0.258 176.063 176.300 0.036 0.000 0.990 76 D CA 1.396 55.460 54.000 0.106 0.000 0.826 76 D CB 0.234 41.103 40.800 0.115 0.000 0.971 76 D HN 0.186 nan 8.370 nan 0.000 0.453 77 V N 2.911 122.820 119.914 -0.007 0.000 2.276 77 V HA 0.331 4.507 4.120 0.095 0.000 0.268 77 V C -2.056 173.937 176.094 -0.168 0.000 1.032 77 V CA -1.156 61.101 62.300 -0.070 0.000 0.810 77 V CB 0.941 32.736 31.823 -0.046 0.000 1.060 77 V HN 0.183 nan 8.190 nan 0.000 0.446 78 P HA 0.464 nan 4.420 nan 0.000 0.276 78 P C -0.539 176.592 177.300 -0.282 0.000 1.261 78 P CA -0.364 62.466 63.100 -0.450 0.000 0.800 78 P CB 1.621 32.652 31.700 -1.115 0.000 1.066 79 A N 2.046 124.716 122.820 -0.249 0.000 2.252 79 A HA 0.530 4.907 4.320 0.095 0.000 0.309 79 A C 0.141 177.678 177.584 -0.078 0.000 1.285 79 A CA -0.677 51.288 52.037 -0.120 0.000 0.900 79 A CB -0.515 18.435 19.000 -0.084 0.000 1.157 79 A HN 0.458 nan 8.150 nan 0.000 0.536 80 I N 4.514 125.096 120.570 0.020 0.000 2.502 80 I HA 0.282 4.509 4.170 0.095 0.000 0.276 80 I C -0.842 175.435 176.117 0.266 0.000 1.057 80 I CA 0.038 61.419 61.300 0.136 0.000 1.163 80 I CB 0.719 38.794 38.000 0.125 0.000 1.288 80 I HN 0.486 nan 8.210 nan 0.000 0.479 81 I N 5.357 126.056 120.570 0.214 0.000 2.336 81 I HA 0.391 4.618 4.170 0.095 0.000 0.292 81 I C 0.302 176.438 176.117 0.033 0.000 0.991 81 I CA -0.476 60.914 61.300 0.151 0.000 1.227 81 I CB 1.399 39.496 38.000 0.163 0.000 1.366 81 I HN 0.524 nan 8.210 nan 0.000 0.466 82 R N 7.675 128.037 120.500 -0.229 0.000 2.338 82 R HA 0.671 5.067 4.340 0.095 0.000 0.317 82 R C -1.434 174.681 176.300 -0.309 0.000 0.968 82 R CA -0.445 55.346 56.100 -0.515 0.000 0.849 82 R CB 0.957 30.397 30.300 -1.433 0.000 1.128 82 R HN 0.638 nan 8.270 nan 0.000 0.448 83 I N 4.256 124.705 120.570 -0.201 0.000 2.439 83 I HA 0.182 4.408 4.170 0.095 0.000 0.283 83 I C -0.657 175.389 176.117 -0.118 0.000 1.023 83 I CA -1.016 60.204 61.300 -0.134 0.000 1.100 83 I CB 1.912 39.866 38.000 -0.078 0.000 1.238 83 I HN 0.558 nan 8.210 nan 0.000 0.445 84 D N 5.314 125.642 120.400 -0.120 0.000 2.443 84 D HA 0.098 4.794 4.640 0.095 0.000 0.239 84 D C -0.134 176.139 176.300 -0.046 0.000 1.136 84 D CA 0.131 54.081 54.000 -0.084 0.000 0.879 84 D CB 1.625 42.379 40.800 -0.076 0.000 1.195 84 D HN 0.037 nan 8.370 nan 0.000 0.443 85 V N 3.628 123.529 119.914 -0.021 0.000 2.368 85 V HA 0.007 4.183 4.120 0.095 0.000 0.266 85 V C 1.289 177.381 176.094 -0.003 0.000 1.045 85 V CA -0.343 61.953 62.300 -0.005 0.000 0.899 85 V CB 1.246 33.081 31.823 0.020 0.000 1.006 85 V HN 0.459 nan 8.190 nan 0.000 0.470 86 D N 2.680 123.074 120.400 -0.010 0.000 2.149 86 D HA -0.070 4.626 4.640 0.095 0.000 0.198 86 D C 0.430 176.731 176.300 0.002 0.000 0.990 86 D CA 1.567 55.563 54.000 -0.007 0.000 0.839 86 D CB 0.483 41.276 40.800 -0.012 0.000 0.948 86 D HN 0.632 nan 8.370 nan 0.000 0.460 87 D N -1.266 119.137 120.400 0.005 0.000 2.648 87 D HA 0.351 5.048 4.640 0.095 0.000 0.244 87 D C -1.763 174.545 176.300 0.014 0.000 1.244 87 D CA -0.588 53.420 54.000 0.013 0.000 0.772 87 D CB 2.222 43.026 40.800 0.008 0.000 1.379 87 D HN -0.158 nan 8.370 nan 0.000 0.428 88 V N 1.592 121.524 119.914 0.030 0.000 3.225 88 V HA 0.449 4.626 4.120 0.095 0.000 0.293 88 V C -1.457 174.673 176.094 0.059 0.000 1.405 88 V CA -0.883 61.436 62.300 0.033 0.000 1.038 88 V CB 2.146 34.011 31.823 0.069 0.000 1.123 88 V HN 0.739 nan 8.190 nan 0.000 0.447 89 N N 3.450 122.184 118.700 0.056 0.000 2.454 89 N HA 0.057 4.854 4.740 0.095 0.000 0.260 89 N C 0.613 176.202 175.510 0.131 0.000 1.218 89 N CA 0.415 53.512 53.050 0.078 0.000 0.904 89 N CB 0.964 39.489 38.487 0.064 0.000 1.065 89 N HN 0.815 nan 8.380 nan 0.000 0.462 90 E N 0.758 121.018 120.200 0.100 0.000 2.097 90 E HA -0.264 4.142 4.350 0.095 0.000 0.196 90 E C 0.968 177.641 176.600 0.122 0.000 1.000 90 E CA 1.783 58.243 56.400 0.101 0.000 0.804 90 E CB -0.063 29.678 29.700 0.068 0.000 0.740 90 E HN 0.775 nan 8.360 nan 0.000 0.454 91 D N 0.432 120.905 120.400 0.122 0.000 2.178 91 D HA -0.229 4.467 4.640 0.095 0.000 0.201 91 D C 1.907 178.313 176.300 0.177 0.000 0.980 91 D CA 1.015 55.089 54.000 0.123 0.000 0.842 91 D CB -0.628 40.228 40.800 0.093 0.000 0.948 91 D HN 0.324 nan 8.370 nan 0.000 0.472 92 Y N 0.813 121.174 120.300 0.102 0.000 2.220 92 Y HA -0.024 4.582 4.550 0.094 0.000 0.291 92 Y C 2.302 178.357 175.900 0.258 0.000 1.129 92 Y CA 0.773 58.968 58.100 0.158 0.000 1.161 92 Y CB -0.290 38.225 38.460 0.092 0.000 0.997 92 Y HN -0.032 nan 8.280 nan 0.000 0.522 93 L N 1.298 122.701 121.223 0.301 0.000 2.046 93 L HA -0.183 4.214 4.340 0.095 0.000 0.208 93 L C 2.460 179.380 176.870 0.084 0.000 1.077 93 L CA 2.224 57.180 54.840 0.194 0.000 0.747 93 L CB -0.943 41.215 42.059 0.165 0.000 0.896 93 L HN 0.258 nan 8.230 nan 0.000 0.432 94 K N -1.420 119.037 120.400 0.094 0.000 2.032 94 K HA -0.294 4.083 4.320 0.095 0.000 0.209 94 K C 2.136 178.758 176.600 0.036 0.000 1.048 94 K CA 2.138 58.460 56.287 0.058 0.000 0.927 94 K CB -0.677 31.867 32.500 0.074 0.000 0.712 94 K HN 0.527 nan 8.250 nan 0.000 0.441 95 W N 1.588 122.815 121.300 -0.121 0.000 2.355 95 W HA -0.222 4.494 4.660 0.094 0.000 0.309 95 W C 1.747 178.156 176.519 -0.184 0.000 1.206 95 W CA 1.608 58.857 57.345 -0.160 0.000 1.284 95 W CB -0.456 28.867 29.460 -0.228 0.000 1.145 95 W HN 0.177 nan 8.180 nan 0.000 0.502 96 L N 0.606 121.620 121.223 -0.348 0.000 2.079 96 L HA -0.190 4.207 4.340 0.095 0.000 0.210 96 L C 2.282 178.912 176.870 -0.400 0.000 1.081 96 L CA 1.909 56.406 54.840 -0.572 0.000 0.752 96 L CB -0.448 41.505 42.059 -0.176 0.000 0.896 96 L HN 0.113 nan 8.230 nan 0.000 0.433 97 I N -0.520 119.916 120.570 -0.224 0.000 2.353 97 I HA -0.219 4.008 4.170 0.095 0.000 0.248 97 I C 2.260 178.265 176.117 -0.187 0.000 1.119 97 I CA 1.055 62.263 61.300 -0.152 0.000 1.417 97 I CB -0.254 37.704 38.000 -0.069 0.000 1.078 97 I HN 0.296 nan 8.210 nan 0.000 0.421 98 E N 0.578 120.643 120.200 -0.226 0.000 2.150 98 E HA -0.174 4.233 4.350 0.095 0.000 0.193 98 E C 1.643 178.084 176.600 -0.266 0.000 0.985 98 E CA 0.738 57.019 56.400 -0.199 0.000 0.814 98 E CB 0.060 29.670 29.700 -0.150 0.000 0.752 98 E HN 0.374 nan 8.360 nan 0.000 0.466 99 E N 0.524 120.448 120.200 -0.460 0.000 2.478 99 E HA -0.009 4.398 4.350 0.095 0.000 0.194 99 E C 0.709 177.134 176.600 -0.292 0.000 1.045 99 E CA 0.464 56.600 56.400 -0.440 0.000 0.868 99 E CB 0.201 29.440 29.700 -0.768 0.000 0.885 99 E HN 0.261 nan 8.360 nan 0.000 0.505 100 T N -0.426 113.981 114.554 -0.244 0.000 2.927 100 T HA 0.374 4.781 4.350 0.095 0.000 0.281 100 T C 0.394 175.035 174.700 -0.099 0.000 0.998 100 T CA -1.070 60.942 62.100 -0.148 0.000 1.019 100 T CB 1.750 70.547 68.868 -0.119 0.000 1.061 100 T HN -0.015 nan 8.240 nan 0.000 0.518 101 K N 0.977 121.339 120.400 -0.065 0.000 2.440 101 K HA 0.182 4.559 4.320 0.095 0.000 0.270 101 K C -0.193 176.384 176.600 -0.038 0.000 0.980 101 K CA -0.363 55.897 56.287 -0.046 0.000 0.953 101 K CB 0.506 32.987 32.500 -0.031 0.000 0.925 101 K HN 0.526 nan 8.250 nan 0.000 0.497 102 K N 0.000 120.381 120.400 -0.032 0.000 2.780 102 K HA 0.000 4.377 4.320 0.095 0.000 0.191 102 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 102 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543