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 3huy_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYR 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 4 S HA 0.000 nan 4.470 nan 0.000 0.000 4 S C 0.000 174.554 174.600 -0.076 0.000 0.000 4 S CA 0.000 58.158 58.200 -0.070 0.000 0.000 4 S CB 0.000 63.177 63.200 -0.038 0.000 0.000 5 L N 1.874 123.056 121.223 -0.068 0.000 3.456 5 L HA -0.087 4.253 4.340 -0.000 0.000 0.458 5 L C 0.916 177.805 176.870 0.032 0.000 1.264 5 L CA 0.650 55.473 54.840 -0.027 0.000 0.850 5 L CB -0.755 41.288 42.059 -0.027 0.000 1.934 5 L HN 0.608 nan 8.230 nan 0.000 0.696 6 K N -0.173 120.234 120.400 0.013 0.000 2.546 6 K HA 0.097 4.417 4.320 -0.000 0.000 0.198 6 K C 0.247 176.858 176.600 0.019 0.000 1.028 6 K CA 0.193 56.491 56.287 0.018 0.000 1.150 6 K CB 0.171 32.675 32.500 0.008 0.000 0.876 6 K HN 0.303 nan 8.250 nan 0.000 0.508 7 K N 0.438 120.853 120.400 0.025 0.000 2.723 7 K HA 0.436 4.756 4.320 -0.000 0.000 0.229 7 K C -0.638 175.986 176.600 0.040 0.000 1.022 7 K CA 0.485 56.786 56.287 0.023 0.000 1.045 7 K CB 1.109 33.617 32.500 0.012 0.000 1.227 7 K HN 0.442 nan 8.250 nan 0.000 0.516 8 G N -0.327 108.502 108.800 0.049 0.000 2.610 8 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.304 8 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.304 8 G C -0.779 174.190 174.900 0.114 0.000 1.309 8 G CA -0.481 44.659 45.100 0.067 0.000 0.906 8 G HN 0.429 nan 8.290 nan 0.000 0.521 9 V N 0.362 120.358 119.914 0.137 0.000 3.047 9 V HA 0.292 4.412 4.120 -0.000 0.000 0.374 9 V C 1.157 177.317 176.094 0.110 0.000 1.399 9 V CA 1.050 63.451 62.300 0.170 0.000 1.251 9 V CB -0.582 31.249 31.823 0.014 0.000 1.228 9 V HN 2.203 nan 8.190 nan 0.000 0.589 10 F N -0.905 119.042 119.950 -0.005 0.000 3.105 10 F HA -0.284 4.243 4.527 0.000 0.000 0.272 10 F C 0.358 176.156 175.800 -0.002 0.000 0.904 10 F CA 0.904 58.902 58.000 -0.003 0.000 0.897 10 F CB -1.975 37.029 39.000 0.006 0.000 1.062 10 F HN 0.215 nan 8.300 nan 0.000 0.550 11 V N 3.099 122.854 119.914 -0.266 0.000 2.450 11 V HA 0.041 4.161 4.120 -0.000 0.000 0.281 11 V C 0.955 176.976 176.094 -0.121 0.000 1.019 11 V CA -0.351 61.796 62.300 -0.254 0.000 1.062 11 V CB 0.066 31.760 31.823 -0.216 0.000 0.979 11 V HN 0.319 nan 8.190 nan 0.000 0.477 12 D N 5.162 125.508 120.400 -0.089 0.000 2.586 12 D HA -0.100 4.540 4.640 -0.000 0.000 0.234 12 D C 1.080 177.273 176.300 -0.180 0.000 1.132 12 D CA 1.050 54.976 54.000 -0.123 0.000 0.860 12 D CB 1.133 41.919 40.800 -0.023 0.000 1.159 12 D HN 0.934 nan 8.370 nan 0.000 0.490 13 D N 2.321 122.546 120.400 -0.293 0.000 2.158 13 D HA -0.265 4.375 4.640 -0.000 0.000 0.197 13 D C 1.370 177.587 176.300 -0.138 0.000 0.995 13 D CA 1.451 55.321 54.000 -0.217 0.000 0.846 13 D CB -0.212 40.452 40.800 -0.227 0.000 0.941 13 D HN 0.499 nan 8.370 nan 0.000 0.456 14 H N -0.053 119.031 119.070 0.023 0.000 2.426 14 H HA -0.061 4.495 4.556 -0.000 0.000 0.298 14 H C 1.873 177.220 175.328 0.031 0.000 1.107 14 H CA 0.902 56.968 56.048 0.030 0.000 1.298 14 H CB -0.100 29.687 29.762 0.042 0.000 1.377 14 H HN 0.268 nan 8.280 nan 0.000 0.519 15 L N -0.205 121.086 121.223 0.114 0.000 2.253 15 L HA -0.026 4.314 4.340 -0.000 0.000 0.205 15 L C 2.352 179.243 176.870 0.034 0.000 1.078 15 L CA 0.394 55.280 54.840 0.075 0.000 0.805 15 L CB -0.934 41.161 42.059 0.060 0.000 0.963 15 L HN 0.144 nan 8.230 nan 0.000 0.459 16 L N 0.455 121.678 121.223 0.001 0.000 1.971 16 L HA -0.233 4.107 4.340 -0.000 0.000 0.215 16 L C 2.605 179.477 176.870 0.003 0.000 1.072 16 L CA 1.734 56.563 54.840 -0.018 0.000 0.758 16 L CB -1.168 40.871 42.059 -0.034 0.000 0.889 16 L HN 0.354 nan 8.230 nan 0.000 0.433 17 E N -0.271 119.939 120.200 0.016 0.000 2.136 17 E HA -0.342 4.008 4.350 -0.000 0.000 0.202 17 E C 1.998 178.622 176.600 0.041 0.000 1.019 17 E CA 1.990 58.407 56.400 0.030 0.000 0.819 17 E CB 0.031 29.760 29.700 0.048 0.000 0.739 17 E HN 0.205 nan 8.360 nan 0.000 0.458 18 K N -0.426 120.006 120.400 0.055 0.000 2.379 18 K HA 0.073 4.393 4.320 -0.000 0.000 0.194 18 K C 1.343 177.997 176.600 0.089 0.000 1.031 18 K CA 0.247 56.572 56.287 0.063 0.000 1.037 18 K CB 0.518 33.058 32.500 0.066 0.000 0.824 18 K HN 0.040 nan 8.250 nan 0.000 0.516 19 V N 0.450 120.407 119.914 0.071 0.000 3.650 19 V HA 0.140 4.260 4.120 -0.000 0.000 0.271 19 V C 1.164 177.254 176.094 -0.007 0.000 1.281 19 V CA 0.509 62.845 62.300 0.060 0.000 1.120 19 V CB 0.026 31.835 31.823 -0.022 0.000 0.856 19 V HN 0.223 nan 8.190 nan 0.000 0.443 20 L N -1.526 119.706 121.223 0.015 0.000 2.435 20 L HA 0.187 4.527 4.340 -0.000 0.000 0.195 20 L C 2.232 179.117 176.870 0.026 0.000 1.072 20 L CA 0.522 55.362 54.840 0.000 0.000 0.833 20 L CB -0.504 41.552 42.059 -0.005 0.000 1.081 20 L HN 0.122 nan 8.230 nan 0.000 0.485 21 E N 0.714 120.934 120.200 0.035 0.000 2.187 21 E HA -0.208 4.142 4.350 -0.000 0.000 0.199 21 E C 1.776 178.404 176.600 0.047 0.000 1.004 21 E CA 1.119 57.540 56.400 0.035 0.000 0.813 21 E CB 0.099 29.819 29.700 0.033 0.000 0.736 21 E HN 0.278 nan 8.360 nan 0.000 0.468 22 L N 0.267 121.540 121.223 0.084 0.000 2.585 22 L HA 0.045 4.385 4.340 -0.000 0.000 0.226 22 L C 1.547 178.524 176.870 0.178 0.000 1.113 22 L CA 0.550 55.461 54.840 0.118 0.000 0.876 22 L CB -0.515 41.619 42.059 0.126 0.000 1.072 22 L HN 0.063 nan 8.230 nan 0.000 0.468 23 N N 0.964 119.725 118.700 0.102 0.000 2.398 23 N HA 0.024 4.764 4.740 -0.000 0.000 0.188 23 N C 0.782 176.308 175.510 0.027 0.000 1.122 23 N CA 0.160 53.226 53.050 0.027 0.000 0.866 23 N CB 0.286 38.741 38.487 -0.052 0.000 0.970 23 N HN 0.160 nan 8.380 nan 0.000 0.462 24 A N 0.820 123.662 122.820 0.037 0.000 2.915 24 A HA 0.292 4.612 4.320 -0.000 0.000 0.292 24 A C 0.392 177.991 177.584 0.026 0.000 1.632 24 A CA -0.277 51.774 52.037 0.023 0.000 1.337 24 A CB -0.578 18.434 19.000 0.020 0.000 1.111 24 A HN 0.400 nan 8.150 nan 0.000 0.569 25 K N 0.543 120.956 120.400 0.022 0.000 3.548 25 K HA -0.163 4.157 4.320 -0.000 0.000 0.296 25 K C 0.657 177.276 176.600 0.031 0.000 1.324 25 K CA 0.686 56.986 56.287 0.020 0.000 0.976 25 K CB -2.176 30.333 32.500 0.015 0.000 1.294 25 K HN 2.214 nan 8.250 nan 0.000 0.464 26 G N 1.166 109.999 108.800 0.055 0.000 2.402 26 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.206 26 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.206 26 G C 0.083 175.005 174.900 0.037 0.000 0.637 26 G CA 0.909 46.057 45.100 0.080 0.000 0.974 26 G HN 0.389 nan 8.290 nan 0.000 0.308 27 E N 1.160 121.368 120.200 0.014 0.000 2.645 27 E HA 0.305 4.655 4.350 -0.000 0.000 0.198 27 E C 1.790 178.358 176.600 -0.053 0.000 1.091 27 E CA 0.292 56.683 56.400 -0.015 0.000 1.096 27 E CB 0.072 29.765 29.700 -0.011 0.000 2.013 27 E HN 0.377 nan 8.360 nan 0.000 0.537 28 K N 0.261 120.610 120.400 -0.084 0.000 2.842 28 K HA 0.345 4.665 4.320 -0.000 0.000 0.310 28 K C 0.063 176.523 176.600 -0.232 0.000 0.992 28 K CA -0.041 56.174 56.287 -0.119 0.000 1.207 28 K CB 0.492 32.940 32.500 -0.087 0.000 1.478 28 K HN 0.042 nan 8.250 nan 0.000 0.601 29 R N -0.102 120.276 120.500 -0.204 0.000 2.493 29 R HA 0.236 4.576 4.340 -0.000 0.000 0.404 29 R C -0.228 175.974 176.300 -0.163 0.000 0.834 29 R CA -0.181 55.768 56.100 -0.251 0.000 1.056 29 R CB -1.553 28.629 30.300 -0.197 0.000 1.620 29 R HN 0.358 nan 8.270 nan 0.000 0.570 30 L N 1.831 122.979 121.223 -0.125 0.000 2.699 30 L HA 0.317 4.657 4.340 -0.000 0.000 0.283 30 L C -0.423 176.391 176.870 -0.094 0.000 1.166 30 L CA 0.484 55.269 54.840 -0.092 0.000 1.043 30 L CB 0.061 42.085 42.059 -0.059 0.000 1.369 30 L HN 0.559 nan 8.230 nan 0.000 0.462 31 I N 4.034 124.526 120.570 -0.129 0.000 2.860 31 I HA 0.082 4.252 4.170 -0.000 0.000 0.297 31 I C -0.172 175.784 176.117 -0.268 0.000 1.625 31 I CA -0.443 60.774 61.300 -0.139 0.000 0.773 31 I CB 0.138 38.086 38.000 -0.086 0.000 1.973 31 I HN 0.411 nan 8.210 nan 0.000 0.588 32 K N 2.500 122.648 120.400 -0.421 0.000 2.686 32 K HA 0.083 4.403 4.320 -0.000 0.000 0.244 32 K C 0.751 176.632 176.600 -1.198 0.000 1.262 32 K CA 0.023 55.742 56.287 -0.947 0.000 1.199 32 K CB -0.233 31.605 32.500 -1.104 0.000 1.428 32 K HN 0.423 nan 8.250 nan 0.000 0.247 33 T N -0.571 113.627 114.554 -0.593 0.000 2.734 33 T HA -0.020 4.330 4.350 -0.000 0.000 0.314 33 T C 0.188 174.679 174.700 -0.349 0.000 1.057 33 T CA 0.149 62.081 62.100 -0.279 0.000 1.047 33 T CB 0.349 69.187 68.868 -0.051 0.000 0.991 33 T HN 0.597 nan 8.240 nan 0.000 0.540 34 W N 1.352 122.696 121.300 0.074 0.000 2.007 34 W HA 0.202 4.862 4.660 -0.000 0.000 0.301 34 W C 0.834 177.425 176.519 0.120 0.000 0.887 34 W CA -0.389 57.023 57.345 0.112 0.000 1.625 34 W CB -0.232 29.217 29.460 -0.019 0.000 1.078 34 W HN 0.791 nan 8.180 nan 0.000 0.502 35 S N 0.614 116.481 115.700 0.278 0.000 3.266 35 S HA 0.114 4.584 4.470 -0.000 0.000 0.209 35 S C 1.355 176.050 174.600 0.158 0.000 1.409 35 S CA -0.560 57.764 58.200 0.207 0.000 1.179 35 S CB -0.238 63.062 63.200 0.166 0.000 1.218 35 S HN 0.378 nan 8.310 nan 0.000 0.514 36 R N 1.559 122.169 120.500 0.183 0.000 2.189 36 R HA -0.060 4.280 4.340 -0.000 0.000 0.218 36 R C 1.374 177.759 176.300 0.141 0.000 1.074 36 R CA 0.869 57.060 56.100 0.152 0.000 0.991 36 R CB -0.499 29.897 30.300 0.160 0.000 0.883 36 R HN 0.519 nan 8.270 nan 0.000 0.457 37 R N 0.867 121.464 120.500 0.163 0.000 2.343 37 R HA 0.211 4.551 4.340 -0.000 0.000 0.202 37 R C -0.381 176.049 176.300 0.217 0.000 1.023 37 R CA 0.117 56.337 56.100 0.199 0.000 1.084 37 R CB -0.114 30.305 30.300 0.198 0.000 0.956 37 R HN 0.042 nan 8.270 nan 0.000 0.478 38 S N -1.179 114.539 115.700 0.030 0.000 2.677 38 S HA 0.438 4.908 4.470 -0.000 0.000 0.304 38 S C -0.603 173.723 174.600 -0.458 0.000 1.108 38 S CA -0.883 57.126 58.200 -0.319 0.000 0.944 38 S CB 1.846 64.927 63.200 -0.198 0.000 1.127 38 S HN 0.120 nan 8.310 nan 0.000 0.511 39 T N 2.061 116.121 114.554 -0.825 0.000 2.779 39 T HA 0.300 4.650 4.350 -0.000 0.000 0.296 39 T C 0.414 174.997 174.700 -0.194 0.000 0.938 39 T CA -0.096 61.730 62.100 -0.455 0.000 1.119 39 T CB -0.211 68.385 68.868 -0.454 0.000 0.891 39 T HN 0.368 nan 8.240 nan 0.000 0.526 40 I N 4.602 125.142 120.570 -0.050 0.000 2.742 40 I HA 0.002 4.172 4.170 -0.000 0.000 0.287 40 I C 0.351 176.441 176.117 -0.045 0.000 1.186 40 I CA 0.040 61.339 61.300 -0.002 0.000 1.417 40 I CB 0.356 38.419 38.000 0.106 0.000 1.377 40 I HN 0.321 nan 8.210 nan 0.000 0.556 41 V N 7.361 127.233 119.914 -0.069 0.000 2.539 41 V HA 0.372 4.492 4.120 -0.000 0.000 0.292 41 V C -2.079 173.970 176.094 -0.074 0.000 1.045 41 V CA -2.059 60.195 62.300 -0.077 0.000 0.945 41 V CB 0.833 32.602 31.823 -0.090 0.000 0.993 41 V HN 0.587 nan 8.190 nan 0.000 0.464 42 P HA 0.071 nan 4.420 nan 0.000 0.271 42 P C 0.853 178.104 177.300 -0.081 0.000 1.238 42 P CA 0.320 63.383 63.100 -0.060 0.000 0.794 42 P CB 0.333 32.006 31.700 -0.046 0.000 0.959 43 E N -0.376 119.777 120.200 -0.078 0.000 4.924 43 E HA -0.273 4.077 4.350 -0.000 0.000 0.229 43 E C 0.246 176.758 176.600 -0.146 0.000 0.912 43 E CA 1.381 57.723 56.400 -0.096 0.000 1.857 43 E CB -1.249 28.395 29.700 -0.094 0.000 1.787 43 E HN 0.400 nan 8.360 nan 0.000 0.427 44 M N 2.293 121.792 119.600 -0.169 0.000 3.654 44 M HA 0.222 4.702 4.480 -0.000 0.000 0.212 44 M C -0.032 176.164 176.300 -0.173 0.000 1.354 44 M CA -0.301 54.853 55.300 -0.242 0.000 1.564 44 M CB 0.171 32.622 32.600 -0.247 0.000 1.056 44 M HN 0.144 nan 8.290 nan 0.000 0.608 45 V N -1.492 118.332 119.914 -0.150 0.000 2.966 45 V HA 0.986 5.106 4.120 -0.000 0.000 0.317 45 V C 1.109 177.104 176.094 -0.165 0.000 1.070 45 V CA -0.005 62.180 62.300 -0.191 0.000 1.008 45 V CB 0.918 32.664 31.823 -0.127 0.000 1.070 45 V HN 0.742 nan 8.190 nan 0.000 0.457 46 G N 0.182 108.755 108.800 -0.378 0.000 2.507 46 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.240 46 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.240 46 G C 0.596 175.406 174.900 -0.151 0.000 1.119 46 G CA 0.751 45.730 45.100 -0.202 0.000 0.664 46 G HN 1.165 nan 8.290 nan 0.000 0.516 47 H N 3.576 122.510 119.070 -0.228 0.000 3.981 47 H HA 0.224 4.780 4.556 0.000 0.000 0.208 47 H C 1.076 176.288 175.328 -0.193 0.000 1.611 47 H CA 0.786 56.736 56.048 -0.163 0.000 1.470 47 H CB -0.758 28.927 29.762 -0.129 0.000 1.777 47 H HN 0.586 nan 8.280 nan 0.000 0.727 48 T N 0.807 115.272 114.554 -0.149 0.000 2.871 48 T HA 0.168 4.518 4.350 -0.000 0.000 0.296 48 T C 0.502 175.147 174.700 -0.092 0.000 0.998 48 T CA -0.629 61.396 62.100 -0.124 0.000 1.162 48 T CB 0.108 68.955 68.868 -0.035 0.000 0.947 48 T HN 0.225 nan 8.240 nan 0.000 0.536 49 I N 1.408 121.932 120.570 -0.076 0.000 2.577 49 I HA 0.609 4.779 4.170 -0.000 0.000 0.305 49 I C 0.587 176.663 176.117 -0.068 0.000 0.986 49 I CA -1.489 59.770 61.300 -0.069 0.000 1.189 49 I CB 1.337 39.313 38.000 -0.039 0.000 1.355 49 I HN 0.727 nan 8.210 nan 0.000 0.476 50 A N 4.695 127.439 122.820 -0.127 0.000 3.215 50 A HA 0.557 4.877 4.320 -0.000 0.000 0.269 50 A C 0.094 177.626 177.584 -0.087 0.000 1.517 50 A CA -0.544 51.414 52.037 -0.130 0.000 1.221 50 A CB -0.968 17.858 19.000 -0.289 0.000 1.160 50 A HN 0.533 nan 8.150 nan 0.000 0.620 51 V N 0.885 120.804 119.914 0.008 0.000 2.720 51 V HA -0.134 3.986 4.120 -0.000 0.000 0.307 51 V C 0.385 176.576 176.094 0.162 0.000 1.071 51 V CA 0.362 62.709 62.300 0.078 0.000 1.199 51 V CB -0.386 31.500 31.823 0.106 0.000 0.900 51 V HN 0.610 nan 8.190 nan 0.000 0.494 52 Y N 5.946 126.265 120.300 0.032 0.000 2.393 52 Y HA 0.191 4.741 4.550 -0.000 0.000 0.338 52 Y C 1.533 177.467 175.900 0.056 0.000 1.029 52 Y CA -1.206 56.916 58.100 0.036 0.000 1.239 52 Y CB 0.715 39.239 38.460 0.108 0.000 1.170 52 Y HN 0.794 nan 8.280 nan 0.000 0.515 53 N N 2.868 121.384 118.700 -0.306 0.000 2.463 53 N HA 0.086 4.826 4.740 -0.000 0.000 0.181 53 N C 1.247 176.546 175.510 -0.351 0.000 1.078 53 N CA 0.972 53.879 53.050 -0.238 0.000 0.902 53 N CB 0.329 38.698 38.487 -0.197 0.000 0.970 53 N HN 0.897 nan 8.380 nan 0.000 0.451 54 G N 0.138 108.436 108.800 -0.836 0.000 2.316 54 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.203 54 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.203 54 G C 0.726 175.197 174.900 -0.715 0.000 0.999 54 G CA 0.363 45.122 45.100 -0.569 0.000 0.649 54 G HN 0.505 nan 8.290 nan 0.000 0.489 55 K N 0.106 120.021 120.400 -0.809 0.000 2.401 55 K HA 0.354 4.674 4.320 -0.000 0.000 0.230 55 K C 0.738 177.131 176.600 -0.344 0.000 1.183 55 K CA 0.781 56.838 56.287 -0.383 0.000 0.798 55 K CB 0.236 32.623 32.500 -0.189 0.000 1.455 55 K HN 0.500 nan 8.250 nan 0.000 0.430 56 Q N 0.237 119.842 119.800 -0.325 0.000 2.413 56 Q HA 0.314 4.654 4.340 -0.000 0.000 0.276 56 Q C -1.222 174.673 176.000 -0.175 0.000 1.099 56 Q CA -0.990 54.700 55.803 -0.188 0.000 0.814 56 Q CB 1.415 30.106 28.738 -0.078 0.000 1.379 56 Q HN 0.157 nan 8.270 nan 0.000 0.436 57 H N 1.416 120.518 119.070 0.053 0.000 3.145 57 H HA 0.092 4.648 4.556 -0.000 0.000 0.288 57 H C -0.025 175.282 175.328 -0.035 0.000 0.969 57 H CA 0.117 56.154 56.048 -0.019 0.000 1.444 57 H CB 0.161 29.861 29.762 -0.104 0.000 1.500 57 H HN 0.516 nan 8.280 nan 0.000 0.552 58 V N 3.445 123.407 119.914 0.081 0.000 2.408 58 V HA 0.220 4.340 4.120 -0.000 0.000 0.267 58 V C -2.019 174.101 176.094 0.044 0.000 1.047 58 V CA -2.040 60.288 62.300 0.046 0.000 0.937 58 V CB 1.325 33.170 31.823 0.037 0.000 0.999 58 V HN 0.490 nan 8.190 nan 0.000 0.472 59 P HA 0.093 nan 4.420 nan 0.000 0.235 59 P C 0.128 177.448 177.300 0.034 0.000 1.765 59 P CA 0.303 63.417 63.100 0.023 0.000 1.034 59 P CB 0.598 32.311 31.700 0.021 0.000 1.984 60 V N 3.300 123.234 119.914 0.033 0.000 2.715 60 V HA -0.046 4.074 4.120 -0.000 0.000 0.299 60 V C 1.125 177.234 176.094 0.025 0.000 1.054 60 V CA -0.101 62.218 62.300 0.032 0.000 1.077 60 V CB 0.364 32.205 31.823 0.030 0.000 0.972 60 V HN 0.231 nan 8.190 nan 0.000 0.484 61 Y N 6.621 126.859 120.300 -0.104 0.000 2.633 61 Y HA 0.291 4.841 4.550 -0.000 0.000 0.227 61 Y C 0.689 176.514 175.900 -0.125 0.000 0.970 61 Y CA 1.301 59.340 58.100 -0.102 0.000 0.984 61 Y CB 0.147 38.546 38.460 -0.102 0.000 1.046 61 Y HN 0.653 nan 8.280 nan 0.000 0.484 62 I N 0.350 120.598 120.570 -0.537 0.000 5.486 62 I HA -0.016 4.154 4.170 -0.000 0.000 0.289 62 I C -0.735 175.054 176.117 -0.547 0.000 1.808 62 I CA 0.477 61.440 61.300 -0.561 0.000 1.803 62 I CB -0.817 36.898 38.000 -0.475 0.000 3.328 62 I HN 0.611 nan 8.210 nan 0.000 0.272 63 T N 3.520 117.995 114.554 -0.131 0.000 2.893 63 T HA 0.572 4.922 4.350 -0.000 0.000 0.281 63 T C 1.079 175.766 174.700 -0.022 0.000 1.027 63 T CA 0.589 62.718 62.100 0.048 0.000 0.953 63 T CB 1.144 70.093 68.868 0.136 0.000 1.434 63 T HN 0.719 nan 8.240 nan 0.000 0.597 64 E N -0.063 120.152 120.200 0.025 0.000 2.251 64 E HA 0.059 4.409 4.350 -0.000 0.000 0.194 64 E C 1.581 178.215 176.600 0.056 0.000 0.964 64 E CA 0.488 56.900 56.400 0.020 0.000 0.868 64 E CB -0.299 29.412 29.700 0.019 0.000 0.828 64 E HN 0.548 nan 8.360 nan 0.000 0.481 65 N N 2.037 120.782 118.700 0.076 0.000 2.021 65 N HA -0.188 4.552 4.740 -0.000 0.000 0.198 65 N C 0.859 176.497 175.510 0.213 0.000 1.041 65 N CA 2.100 55.222 53.050 0.121 0.000 0.862 65 N CB -0.623 37.932 38.487 0.113 0.000 1.048 65 N HN 0.449 nan 8.380 nan 0.000 0.427 66 M N -0.205 119.512 119.600 0.195 0.000 2.266 66 M HA 0.310 4.790 4.480 -0.000 0.000 0.340 66 M C -0.403 176.027 176.300 0.216 0.000 1.486 66 M CA 0.056 55.562 55.300 0.344 0.000 1.209 66 M CB 0.993 33.517 32.600 -0.127 0.000 1.714 66 M HN -0.106 nan 8.290 nan 0.000 0.459 67 V N 3.049 123.118 119.914 0.258 0.000 5.313 67 V HA 0.169 4.289 4.120 -0.000 0.000 0.120 67 V C 1.914 178.022 176.094 0.023 0.000 1.155 67 V CA 0.935 63.284 62.300 0.083 0.000 1.083 67 V CB -0.381 31.450 31.823 0.015 0.000 1.455 67 V HN 0.934 nan 8.190 nan 0.000 0.640 68 G N 1.399 110.130 108.800 -0.115 0.000 2.517 68 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.222 68 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.222 68 G C 0.625 175.468 174.900 -0.094 0.000 1.109 68 G CA 1.002 46.018 45.100 -0.140 0.000 0.746 68 G HN 0.601 nan 8.290 nan 0.000 0.576 69 H N 0.568 119.707 119.070 0.116 0.000 2.836 69 H HA 0.181 4.737 4.556 -0.000 0.000 0.368 69 H C 0.634 176.037 175.328 0.125 0.000 1.164 69 H CA 0.169 56.283 56.048 0.110 0.000 1.425 69 H CB 0.708 30.566 29.762 0.159 0.000 1.414 69 H HN 0.117 nan 8.280 nan 0.000 0.614 70 K N 1.287 121.803 120.400 0.193 0.000 2.760 70 K HA 0.250 4.570 4.320 -0.000 0.000 0.285 70 K C 1.723 178.439 176.600 0.194 0.000 1.016 70 K CA -0.742 55.624 56.287 0.132 0.000 1.087 70 K CB 0.211 32.781 32.500 0.117 0.000 1.427 70 K HN 0.407 nan 8.250 nan 0.000 0.524 71 L N 0.358 121.673 121.223 0.153 0.000 2.513 71 L HA 0.137 4.477 4.340 -0.000 0.000 0.222 71 L C 1.899 178.853 176.870 0.141 0.000 1.096 71 L CA 0.618 55.583 54.840 0.209 0.000 0.857 71 L CB -0.193 41.954 42.059 0.148 0.000 1.026 71 L HN 0.761 nan 8.230 nan 0.000 0.469 72 G N -0.408 108.438 108.800 0.077 0.000 2.598 72 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.215 72 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.215 72 G C 1.287 176.154 174.900 -0.055 0.000 1.131 72 G CA 0.095 45.220 45.100 0.040 0.000 0.785 72 G HN 0.344 nan 8.290 nan 0.000 0.539 73 E N -0.610 119.474 120.200 -0.194 0.000 2.385 73 E HA 0.073 4.423 4.350 -0.000 0.000 0.194 73 E C 0.496 176.725 176.600 -0.618 0.000 1.013 73 E CA 0.180 56.306 56.400 -0.458 0.000 0.866 73 E CB 0.081 29.357 29.700 -0.706 0.000 0.832 73 E HN 0.529 nan 8.360 nan 0.000 0.500 74 F N -0.348 119.608 119.950 0.010 0.000 2.668 74 F HA 0.353 4.880 4.527 0.000 0.000 0.301 74 F C 0.578 176.383 175.800 0.008 0.000 1.106 74 F CA -0.306 57.696 58.000 0.004 0.000 1.289 74 F CB 1.136 40.143 39.000 0.012 0.000 1.006 74 F HN -0.166 nan 8.300 nan 0.000 0.535 75 A N 1.239 124.115 122.820 0.094 0.000 3.308 75 A HA 0.408 4.728 4.320 -0.000 0.000 0.275 75 A C -2.505 175.087 177.584 0.013 0.000 0.950 75 A CA -1.146 50.928 52.037 0.062 0.000 0.987 75 A CB -0.518 18.526 19.000 0.072 0.000 1.146 75 A HN -0.083 nan 8.150 nan 0.000 0.488 76 P HA -0.079 nan 4.420 nan 0.000 0.255 76 P C 1.153 178.444 177.300 -0.015 0.000 1.161 76 P CA 1.160 64.254 63.100 -0.010 0.000 0.768 76 P CB 0.572 32.269 31.700 -0.006 0.000 0.746 77 T N 1.492 116.036 114.554 -0.016 0.000 2.951 77 T HA -0.049 4.301 4.350 -0.000 0.000 0.268 77 T C 0.898 175.588 174.700 -0.017 0.000 1.073 77 T CA 0.457 62.540 62.100 -0.028 0.000 1.134 77 T CB -0.036 68.823 68.868 -0.015 0.000 0.884 77 T HN 0.337 nan 8.240 nan 0.000 0.479 78 R N 1.670 122.172 120.500 0.003 0.000 2.254 78 R HA 0.397 4.737 4.340 -0.000 0.000 0.318 78 R C -0.654 175.672 176.300 0.044 0.000 1.031 78 R CA -0.247 55.867 56.100 0.024 0.000 0.905 78 R CB 0.918 31.243 30.300 0.041 0.000 1.050 78 R HN 0.090 nan 8.270 nan 0.000 0.456 79 T N 4.042 118.625 114.554 0.048 0.000 2.782 79 T HA 0.149 4.499 4.350 -0.000 0.000 0.298 79 T C -0.293 174.510 174.700 0.172 0.000 0.944 79 T CA 0.252 62.395 62.100 0.072 0.000 1.001 79 T CB -0.208 68.680 68.868 0.032 0.000 0.932 79 T HN 0.689 nan 8.240 nan 0.000 0.524 80 Y N 1.591 121.884 120.300 -0.012 0.000 3.496 80 Y HA 0.319 4.869 4.550 -0.000 0.000 0.324 80 Y C 0.093 175.987 175.900 -0.008 0.000 0.954 80 Y CA -0.470 57.624 58.100 -0.010 0.000 1.262 80 Y CB -0.527 37.927 38.460 -0.009 0.000 1.303 80 Y HN 0.664 nan 8.280 nan 0.000 0.595 81 R N 0.000 120.505 120.500 0.009 0.000 2.786 81 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 81 R CA 0.000 nan 56.100 nan 0.000 0.921 81 R CB 0.000 nan 30.300 nan 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535