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 1tp2_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.661 174.600 0.102 0.000 1.055 1 S CA 0.000 58.217 58.200 0.028 0.000 1.107 1 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 2 L N 0.980 122.292 121.223 0.149 0.000 2.189 2 L HA -0.033 4.306 4.340 -0.002 0.000 0.214 2 L C 2.205 179.151 176.870 0.128 0.000 1.097 2 L CA 1.401 56.359 54.840 0.196 0.000 0.764 2 L CB -1.452 40.678 42.059 0.118 0.000 0.900 2 L HN 0.788 nan 8.230 nan 0.000 0.436 3 L N -0.860 120.398 121.223 0.058 0.000 2.017 3 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 3 L C 2.539 179.435 176.870 0.042 0.000 1.073 3 L CA 1.532 56.389 54.840 0.028 0.000 0.745 3 L CB -1.051 41.005 42.059 -0.005 0.000 0.894 3 L HN 0.242 nan 8.230 nan 0.000 0.432 4 E N -1.486 118.715 120.200 0.001 0.000 2.072 4 E HA -0.195 4.154 4.350 -0.002 0.000 0.191 4 E C 1.980 178.723 176.600 0.237 0.000 0.985 4 E CA 0.786 57.221 56.400 0.058 0.000 0.801 4 E CB -0.419 29.071 29.700 -0.350 0.000 0.750 4 E HN 0.271 nan 8.360 nan 0.000 0.452 5 F N 1.020 121.011 119.950 0.069 0.000 2.075 5 F HA -0.049 4.477 4.527 -0.001 0.000 0.297 5 F C 2.200 178.023 175.800 0.038 0.000 1.113 5 F CA 1.780 59.836 58.000 0.093 0.000 1.218 5 F CB -0.968 38.110 39.000 0.129 0.000 0.984 5 F HN 0.072 nan 8.300 nan 0.000 0.472 6 G N -0.164 108.609 108.800 -0.044 0.000 2.450 6 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.220 6 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.220 6 G C 1.758 176.608 174.900 -0.084 0.000 1.130 6 G CA 1.034 46.030 45.100 -0.173 0.000 0.760 6 G HN 0.464 nan 8.290 nan 0.000 0.557 7 K N -0.506 119.908 120.400 0.023 0.000 2.167 7 K HA 0.180 4.499 4.320 -0.002 0.000 0.203 7 K C 2.395 179.048 176.600 0.088 0.000 1.052 7 K CA 0.559 56.885 56.287 0.064 0.000 0.956 7 K CB -0.222 32.352 32.500 0.122 0.000 0.735 7 K HN 0.284 nan 8.250 nan 0.000 0.451 8 M N 0.824 120.484 119.600 0.099 0.000 2.108 8 M HA -0.147 4.332 4.480 -0.002 0.000 0.261 8 M C 1.895 178.196 176.300 0.001 0.000 1.066 8 M CA 1.606 56.940 55.300 0.057 0.000 1.107 8 M CB -0.079 32.544 32.600 0.039 0.000 1.356 8 M HN 0.204 nan 8.290 nan 0.000 0.406 9 I N -0.205 120.313 120.570 -0.087 0.000 2.286 9 I HA -0.299 3.870 4.170 -0.002 0.000 0.248 9 I C 2.234 178.299 176.117 -0.087 0.000 1.115 9 I CA 0.926 62.140 61.300 -0.144 0.000 1.392 9 I CB -0.351 37.429 38.000 -0.368 0.000 1.065 9 I HN 0.341 nan 8.210 nan 0.000 0.418 10 L N 0.570 121.758 121.223 -0.058 0.000 2.217 10 L HA -0.113 4.226 4.340 -0.002 0.000 0.211 10 L C 2.239 179.109 176.870 -0.001 0.000 1.107 10 L CA 1.654 56.477 54.840 -0.028 0.000 0.783 10 L CB -0.418 41.630 42.059 -0.019 0.000 0.919 10 L HN 0.156 nan 8.230 nan 0.000 0.442 11 E N -0.726 119.487 120.200 0.022 0.000 2.107 11 E HA -0.144 4.205 4.350 -0.002 0.000 0.191 11 E C 1.815 178.434 176.600 0.031 0.000 0.982 11 E CA 0.968 57.393 56.400 0.042 0.000 0.809 11 E CB 0.025 29.778 29.700 0.087 0.000 0.756 11 E HN 0.512 nan 8.360 nan 0.000 0.459 12 E N -0.004 120.210 120.200 0.022 0.000 2.086 12 E HA -0.070 4.279 4.350 -0.002 0.000 0.190 12 E C 2.298 178.910 176.600 0.019 0.000 0.975 12 E CA 1.622 58.036 56.400 0.023 0.000 0.813 12 E CB 0.023 29.738 29.700 0.025 0.000 0.768 12 E HN 0.335 nan 8.360 nan 0.000 0.457 13 T N -2.439 112.119 114.554 0.006 0.000 3.039 13 T HA 0.360 4.709 4.350 -0.002 0.000 0.250 13 T C 1.077 175.766 174.700 -0.018 0.000 1.052 13 T CA 0.708 62.809 62.100 0.003 0.000 1.125 13 T CB 0.583 69.454 68.868 0.005 0.000 0.908 13 T HN 0.288 nan 8.240 nan 0.000 0.473 17 L N 2.256 123.455 121.223 -0.041 0.000 2.367 17 L HA 0.185 4.524 4.340 -0.002 0.000 0.275 17 L C 1.625 178.491 176.870 -0.007 0.000 1.129 17 L CA 0.040 54.863 54.840 -0.028 0.000 0.839 17 L CB 1.036 43.078 42.059 -0.028 0.000 1.133 17 L HN 0.992 nan 8.230 nan 0.000 0.453 18 A N 5.102 127.902 122.820 -0.032 0.000 1.903 18 A HA -0.144 4.175 4.320 -0.002 0.000 0.219 18 A C 1.167 178.757 177.584 0.010 0.000 1.191 18 A CA 1.208 53.220 52.037 -0.041 0.000 0.638 18 A CB -0.447 18.463 19.000 -0.150 0.000 0.823 18 A HN 0.559 nan 8.150 nan 0.000 0.451 19 I N -0.386 120.179 120.570 -0.009 0.000 2.779 19 I HA 0.133 4.302 4.170 -0.002 0.000 0.285 19 I C -0.934 175.182 176.117 -0.002 0.000 1.134 19 I CA -0.870 60.431 61.300 0.003 0.000 1.398 19 I CB 0.181 38.183 38.000 0.004 0.000 1.404 19 I HN 0.147 nan 8.210 nan 0.000 0.587 20 P HA -0.341 nan 4.420 nan 0.000 0.252 20 P C 1.455 178.747 177.300 -0.015 0.000 0.703 20 P CA 2.351 65.454 63.100 0.006 0.000 1.089 20 P CB -0.881 30.822 31.700 0.006 0.000 0.715 21 S N -3.482 112.165 115.700 -0.088 0.000 2.402 21 S HA -0.193 4.276 4.470 -0.002 0.000 0.233 21 S C 1.421 175.756 174.600 -0.441 0.000 1.030 21 S CA 1.944 59.985 58.200 -0.264 0.000 1.003 21 S CB -0.656 62.264 63.200 -0.467 0.000 0.813 21 S HN 0.343 nan 8.310 nan 0.000 0.477 22 Y N -0.248 120.007 120.300 -0.075 0.000 2.471 22 Y HA 0.184 4.733 4.550 -0.001 0.000 0.249 22 Y C 2.232 178.129 175.900 -0.005 0.000 1.116 22 Y CA 0.105 58.146 58.100 -0.099 0.000 1.240 22 Y CB 0.044 38.283 38.460 -0.368 0.000 1.251 22 Y HN 0.234 nan 8.280 nan 0.000 0.527 23 S N -0.311 115.458 115.700 0.115 0.000 2.442 23 S HA -0.127 4.341 4.470 -0.002 0.000 0.236 23 S C 1.189 175.874 174.600 0.142 0.000 1.007 23 S CA 1.174 59.429 58.200 0.092 0.000 0.965 23 S CB -0.407 62.830 63.200 0.062 0.000 0.773 23 S HN 0.314 nan 8.310 nan 0.000 0.504 24 S N -1.234 114.566 115.700 0.167 0.000 3.041 24 S HA 0.300 4.769 4.470 -0.002 0.000 0.250 24 S C -0.639 174.081 174.600 0.200 0.000 0.898 24 S CA -0.836 57.474 58.200 0.184 0.000 1.100 24 S CB -0.828 62.461 63.200 0.149 0.000 1.149 24 S HN 0.388 nan 8.310 nan 0.000 0.540 25 Y N 3.186 123.539 120.300 0.089 0.000 2.335 25 Y HA 0.500 5.049 4.550 -0.002 0.000 0.331 25 Y C 1.242 177.168 175.900 0.045 0.000 1.094 25 Y CA 1.471 59.598 58.100 0.044 0.000 1.253 25 Y CB 0.232 38.676 38.460 -0.026 0.000 1.203 25 Y HN 0.733 nan 8.280 nan 0.000 0.508 26 G N 3.347 112.011 108.800 -0.227 0.000 2.594 26 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.297 26 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.297 26 G C 0.859 175.771 174.900 0.021 0.000 1.273 26 G CA 0.160 45.083 45.100 -0.294 0.000 0.974 26 G HN 0.858 nan 8.290 nan 0.000 0.552 27 c N -1.509 117.066 118.600 -0.041 0.000 2.674 27 c HA 0.416 4.985 4.570 -0.002 0.000 0.276 27 c C 2.033 175.959 174.090 -0.273 0.000 1.300 27 c CA 1.301 57.562 56.329 -0.114 0.000 1.732 27 c CB -0.931 41.421 42.510 -0.263 0.000 2.076 27 c HN 0.497 nan 8.230 nan 0.000 0.548 28 Y N -1.365 119.046 120.300 0.184 0.000 2.426 28 Y HA 0.273 4.822 4.550 -0.001 0.000 0.249 28 Y C 1.461 177.506 175.900 0.242 0.000 1.103 28 Y CA -0.394 57.844 58.100 0.230 0.000 1.256 28 Y CB -0.138 38.484 38.460 0.270 0.000 1.208 28 Y HN 0.117 nan 8.280 nan 0.000 0.519 29 c N 1.438 120.257 118.600 0.366 0.000 2.601 29 c HA 0.563 5.132 4.570 -0.002 0.000 0.409 29 c C 1.409 175.661 174.090 0.270 0.000 1.293 29 c CA 0.458 56.993 56.329 0.344 0.000 2.101 29 c CB -0.293 42.460 42.510 0.404 0.000 2.639 29 c HN 0.880 nan 8.230 nan 0.000 0.592 30 G N 2.326 111.248 108.800 0.203 0.000 2.569 30 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.259 30 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.259 30 G C 0.012 175.017 174.900 0.176 0.000 1.263 30 G CA 0.825 45.990 45.100 0.109 0.000 0.928 30 G HN 0.785 nan 8.290 nan 0.000 0.572 31 W N -1.481 119.923 121.300 0.173 0.000 4.886 31 W HA 0.402 5.061 4.660 -0.002 0.000 0.170 31 W C 1.744 178.360 176.519 0.161 0.000 1.103 31 W CA 0.654 58.093 57.345 0.156 0.000 1.761 31 W CB -0.023 29.510 29.460 0.122 0.000 0.566 31 W HN 0.943 nan 8.180 nan 0.000 1.038 32 G N -0.470 108.576 108.800 0.409 0.000 2.543 32 G HA2 0.470 4.429 3.960 -0.002 0.000 0.267 32 G HA3 0.470 4.429 3.960 -0.002 0.000 0.267 32 G C 0.381 175.406 174.900 0.208 0.000 1.406 32 G CA 0.185 45.422 45.100 0.228 0.000 1.048 32 G HN 0.354 nan 8.290 nan 0.000 0.548 33 G N -1.557 107.280 108.800 0.063 0.000 4.496 33 G HA2 0.215 4.174 3.960 -0.002 0.000 0.211 33 G HA3 0.215 4.174 3.960 -0.002 0.000 0.211 33 G C 0.111 175.131 174.900 0.201 0.000 0.831 33 G CA -0.225 45.035 45.100 0.266 0.000 0.815 33 G HN 0.432 nan 8.290 nan 0.000 0.528 34 K N 0.273 120.600 120.400 -0.123 0.000 2.350 34 K HA 0.779 5.098 4.320 -0.002 0.000 0.241 34 K C 0.389 176.886 176.600 -0.172 0.000 0.994 34 K CA -0.086 56.179 56.287 -0.036 0.000 0.839 34 K CB 2.628 35.122 32.500 -0.011 0.000 1.244 34 K HN 0.981 nan 8.250 nan 0.000 0.443 35 G N 0.174 108.968 108.800 -0.009 0.000 2.710 35 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.668 35 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.668 35 G C -0.984 173.964 174.900 0.080 0.000 1.320 35 G CA -0.928 44.163 45.100 -0.015 0.000 0.860 35 G HN 0.404 nan 8.290 nan 0.000 0.538 36 T N 3.372 117.939 114.554 0.022 0.000 2.753 36 T HA 0.576 4.925 4.350 -0.002 0.000 0.297 36 T C -2.014 172.679 174.700 -0.012 0.000 0.981 36 T CA -0.429 61.665 62.100 -0.010 0.000 0.956 36 T CB 1.281 70.122 68.868 -0.045 0.000 0.936 36 T HN 0.559 nan 8.240 nan 0.000 0.463 37 P HA -0.072 nan 4.420 nan 0.000 0.262 37 P C 0.798 178.031 177.300 -0.112 0.000 1.151 37 P CA 0.067 63.181 63.100 0.024 0.000 0.757 37 P CB 0.616 32.265 31.700 -0.084 0.000 0.754 38 K N 2.208 122.462 120.400 -0.242 0.000 2.031 38 K HA -0.050 4.269 4.320 -0.002 0.000 0.205 38 K C 0.796 177.204 176.600 -0.321 0.000 1.049 38 K CA 1.739 57.743 56.287 -0.470 0.000 0.939 38 K CB -0.446 31.343 32.500 -1.185 0.000 0.717 38 K HN 0.683 nan 8.250 nan 0.000 0.438 39 D N -2.782 117.492 120.400 -0.210 0.000 3.076 39 D HA 0.380 5.019 4.640 -0.002 0.000 0.301 39 D C 0.769 177.081 176.300 0.020 0.000 1.260 39 D CA -0.086 53.885 54.000 -0.048 0.000 1.027 39 D CB -0.077 40.745 40.800 0.036 0.000 1.370 39 D HN -0.105 nan 8.370 nan 0.000 0.602 40 A N -0.363 122.491 122.820 0.057 0.000 1.855 40 A HA -0.054 4.265 4.320 -0.002 0.000 0.215 40 A C 2.046 179.692 177.584 0.103 0.000 1.191 40 A CA 2.438 54.517 52.037 0.070 0.000 0.613 40 A CB -1.548 17.497 19.000 0.074 0.000 0.829 40 A HN 0.571 nan 8.150 nan 0.000 0.442 41 T N -0.055 114.567 114.554 0.112 0.000 2.665 41 T HA -0.186 4.163 4.350 -0.002 0.000 0.268 41 T C 1.721 176.540 174.700 0.198 0.000 1.035 41 T CA 1.869 64.058 62.100 0.147 0.000 1.151 41 T CB -0.466 68.327 68.868 -0.124 0.000 0.862 41 T HN 0.554 nan 8.240 nan 0.000 0.438 42 D N 0.531 121.035 120.400 0.173 0.000 2.144 42 D HA -0.051 4.588 4.640 -0.002 0.000 0.199 42 D C 2.348 178.786 176.300 0.230 0.000 0.984 42 D CA 0.915 55.059 54.000 0.241 0.000 0.834 42 D CB -0.113 40.769 40.800 0.137 0.000 0.955 42 D HN 0.237 nan 8.370 nan 0.000 0.465 43 R N -0.718 119.868 120.500 0.144 0.000 2.152 43 R HA -0.060 4.279 4.340 -0.002 0.000 0.232 43 R C 2.361 178.766 176.300 0.174 0.000 1.117 43 R CA 0.954 57.135 56.100 0.135 0.000 0.981 43 R CB -0.290 30.052 30.300 0.069 0.000 0.870 43 R HN 0.314 nan 8.270 nan 0.000 0.451 44 c N -0.869 117.806 118.600 0.126 0.000 2.457 44 c HA -0.058 4.511 4.570 -0.002 0.000 0.278 44 c C 2.791 176.896 174.090 0.026 0.000 1.309 44 c CA -0.021 56.316 56.329 0.014 0.000 1.735 44 c CB -0.683 41.753 42.510 -0.122 0.000 1.992 44 c HN 0.612 nan 8.230 nan 0.000 0.493 45 c N 0.316 119.028 118.600 0.187 0.000 2.425 45 c HA -0.119 4.450 4.570 -0.002 0.000 0.277 45 c C 2.408 176.605 174.090 0.178 0.000 1.280 45 c CA 0.977 57.442 56.329 0.226 0.000 1.744 45 c CB -1.605 41.133 42.510 0.379 0.000 1.989 45 c HN 0.681 nan 8.230 nan 0.000 0.491 46 F N 1.837 121.775 119.950 -0.020 0.000 2.046 46 F HA -0.170 4.356 4.527 -0.002 0.000 0.297 46 F C 2.258 177.933 175.800 -0.208 0.000 1.123 46 F CA 2.016 59.817 58.000 -0.332 0.000 1.199 46 F CB -0.904 37.780 39.000 -0.527 0.000 0.972 46 F HN 0.035 nan 8.300 nan 0.000 0.474 47 V N 0.755 120.461 119.914 -0.346 0.000 2.392 47 V HA -0.346 3.773 4.120 -0.002 0.000 0.249 47 V C 2.643 178.541 176.094 -0.327 0.000 1.059 47 V CA 2.330 64.386 62.300 -0.407 0.000 1.051 47 V CB -1.140 30.591 31.823 -0.153 0.000 0.658 47 V HN 0.576 nan 8.190 nan 0.000 0.455 48 H N -0.302 118.577 119.070 -0.318 0.000 2.421 48 H HA -0.173 4.382 4.556 -0.001 0.000 0.298 48 H C 2.167 177.256 175.328 -0.398 0.000 1.087 48 H CA 1.820 57.647 56.048 -0.368 0.000 1.330 48 H CB -0.056 29.481 29.762 -0.374 0.000 1.388 48 H HN 0.457 nan 8.280 nan 0.000 0.526 49 D N -0.128 120.157 120.400 -0.192 0.000 2.144 49 D HA -0.105 4.534 4.640 -0.002 0.000 0.200 49 D C 2.202 178.378 176.300 -0.208 0.000 0.978 49 D CA 0.973 54.887 54.000 -0.142 0.000 0.833 49 D CB 0.091 40.883 40.800 -0.014 0.000 0.961 49 D HN 0.410 nan 8.370 nan 0.000 0.470 50 c N 0.059 118.434 118.600 -0.375 0.000 2.450 50 c HA -0.064 4.505 4.570 -0.002 0.000 0.279 50 c C 2.958 176.920 174.090 -0.213 0.000 1.335 50 c CA -0.309 55.825 56.329 -0.324 0.000 1.749 50 c CB -1.142 41.087 42.510 -0.468 0.000 1.963 50 c HN 0.506 nan 8.230 nan 0.000 0.501 51 c N -0.195 118.256 118.600 -0.249 0.000 2.453 51 c HA -0.085 4.484 4.570 -0.002 0.000 0.277 51 c C 2.646 176.693 174.090 -0.073 0.000 1.262 51 c CA 0.945 57.155 56.329 -0.198 0.000 1.718 51 c CB -1.371 40.960 42.510 -0.298 0.000 2.031 51 c HN 0.638 nan 8.230 nan 0.000 0.480 52 Y N 1.240 121.345 120.300 -0.324 0.000 2.224 52 Y HA 0.034 4.583 4.550 -0.002 0.000 0.289 52 Y C 2.659 178.480 175.900 -0.132 0.000 1.146 52 Y CA 1.412 59.373 58.100 -0.232 0.000 1.182 52 Y CB -1.337 37.007 38.460 -0.194 0.000 0.983 52 Y HN 0.416 nan 8.280 nan 0.000 0.524 53 G N -0.653 108.175 108.800 0.047 0.000 2.559 53 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.216 53 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.216 53 G C 1.229 176.116 174.900 -0.021 0.000 1.126 53 G CA 0.516 45.623 45.100 0.012 0.000 0.778 53 G HN 0.299 nan 8.290 nan 0.000 0.543 54 N N 0.122 118.795 118.700 -0.044 0.000 2.320 54 N HA 0.160 4.899 4.740 -0.002 0.000 0.237 54 N C -0.664 174.810 175.510 -0.061 0.000 1.129 54 N CA 0.045 53.062 53.050 -0.054 0.000 0.854 54 N CB 0.932 39.379 38.487 -0.068 0.000 1.083 54 N HN 0.055 nan 8.380 nan 0.000 0.504 55 L N 0.833 122.018 121.223 -0.065 0.000 2.625 55 L HA 0.414 4.753 4.340 -0.002 0.000 0.255 55 L C -2.324 174.506 176.870 -0.067 0.000 1.493 55 L CA -1.636 53.154 54.840 -0.083 0.000 0.796 55 L CB 0.969 42.947 42.059 -0.135 0.000 1.064 55 L HN -0.150 nan 8.230 nan 0.000 0.516 68 P HA -0.156 nan 4.420 nan 0.000 0.216 68 P C 0.997 178.122 177.300 -0.292 0.000 1.157 68 P CA 1.608 64.383 63.100 -0.541 0.000 0.880 68 P CB 0.407 31.399 31.700 -1.179 0.000 0.791 69 K N -0.888 119.455 120.400 -0.095 0.000 2.525 69 K HA 0.060 4.379 4.320 -0.002 0.000 0.192 69 K C 1.605 178.242 176.600 0.061 0.000 1.029 69 K CA 1.238 57.572 56.287 0.080 0.000 1.029 69 K CB -0.096 32.487 32.500 0.138 0.000 0.814 69 K HN 0.289 nan 8.250 nan 0.000 0.503 70 S N -0.973 114.740 115.700 0.022 0.000 2.769 70 S HA -0.005 4.464 4.470 -0.002 0.000 0.258 70 S C 0.362 174.969 174.600 0.012 0.000 1.080 70 S CA -0.420 57.796 58.200 0.027 0.000 0.943 70 S CB 0.044 63.263 63.200 0.032 0.000 0.893 70 S HN 0.061 nan 8.310 nan 0.000 0.490 71 D N 3.179 123.583 120.400 0.007 0.000 2.417 71 D HA 0.170 4.809 4.640 -0.002 0.000 0.250 71 D C -0.291 176.020 176.300 0.018 0.000 1.166 71 D CA 0.137 54.148 54.000 0.018 0.000 0.881 71 D CB 0.579 41.394 40.800 0.025 0.000 1.164 71 D HN 0.090 nan 8.370 nan 0.000 0.467 72 R N 3.390 123.886 120.500 -0.007 0.000 2.340 72 R HA 0.239 4.578 4.340 -0.002 0.000 0.300 72 R C -0.326 175.979 176.300 0.008 0.000 1.069 72 R CA -0.408 55.649 56.100 -0.071 0.000 0.984 72 R CB 0.181 30.446 30.300 -0.060 0.000 1.003 72 R HN 0.464 nan 8.270 nan 0.000 0.459 73 Y N -1.331 119.003 120.300 0.056 0.000 2.598 73 Y HA 0.665 5.214 4.550 -0.002 0.000 0.340 73 Y C -0.503 175.452 175.900 0.091 0.000 1.038 73 Y CA -1.599 56.537 58.100 0.060 0.000 1.100 73 Y CB 1.357 39.852 38.460 0.059 0.000 1.281 73 Y HN 0.288 nan 8.280 nan 0.000 0.488 74 K N 1.721 122.331 120.400 0.350 0.000 2.221 74 K HA 0.513 4.832 4.320 -0.002 0.000 0.258 74 K C -1.830 174.967 176.600 0.327 0.000 0.944 74 K CA -0.795 55.623 56.287 0.218 0.000 0.823 74 K CB 1.399 33.951 32.500 0.085 0.000 1.113 74 K HN 0.768 nan 8.250 nan 0.000 0.431 75 Y N 0.534 120.948 120.300 0.190 0.000 2.562 75 Y HA 0.539 5.088 4.550 -0.002 0.000 0.345 75 Y C -1.432 174.523 175.900 0.091 0.000 1.045 75 Y CA -1.267 56.921 58.100 0.148 0.000 1.028 75 Y CB 1.143 39.728 38.460 0.209 0.000 1.297 75 Y HN 0.488 nan 8.280 nan 0.000 0.463 76 K N 1.769 122.259 120.400 0.150 0.000 2.444 76 K HA 0.730 5.049 4.320 -0.002 0.000 0.252 76 K C -1.443 175.269 176.600 0.187 0.000 0.993 76 K CA -1.293 55.020 56.287 0.045 0.000 0.847 76 K CB 2.506 35.014 32.500 0.014 0.000 1.340 76 K HN 0.834 nan 8.250 nan 0.000 0.446 77 R N 1.207 121.778 120.500 0.118 0.000 2.265 77 R HA 0.352 4.691 4.340 -0.002 0.000 0.328 77 R C -1.059 175.282 176.300 0.069 0.000 0.969 77 R CA -0.866 55.309 56.100 0.124 0.000 0.832 77 R CB 1.812 32.186 30.300 0.124 0.000 1.139 77 R HN 0.313 nan 8.270 nan 0.000 0.457 78 V N 3.866 123.817 119.914 0.062 0.000 2.347 78 V HA 0.096 4.215 4.120 -0.002 0.000 0.280 78 V C 0.464 176.578 176.094 0.033 0.000 1.021 78 V CA -0.674 61.650 62.300 0.039 0.000 0.847 78 V CB 1.031 32.874 31.823 0.034 0.000 0.990 78 V HN 0.900 nan 8.190 nan 0.000 0.444 79 N N 4.315 123.031 118.700 0.026 0.000 2.714 79 N HA -0.211 4.528 4.740 -0.002 0.000 0.252 79 N C 1.080 176.605 175.510 0.025 0.000 1.014 79 N CA 1.580 54.643 53.050 0.022 0.000 0.735 79 N CB -0.924 37.573 38.487 0.017 0.000 0.924 79 N HN 1.466 nan 8.380 nan 0.000 0.540 80 G N -2.390 106.429 108.800 0.032 0.000 2.189 80 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.267 80 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.267 80 G C 0.224 175.148 174.900 0.040 0.000 0.975 80 G CA 0.679 45.800 45.100 0.036 0.000 0.644 80 G HN 1.316 nan 8.290 nan 0.000 0.537 81 A N -0.218 122.627 122.820 0.042 0.000 2.337 81 A HA 0.806 5.125 4.320 -0.002 0.000 0.329 81 A C 0.320 177.942 177.584 0.063 0.000 1.146 81 A CA -0.707 51.353 52.037 0.040 0.000 0.800 81 A CB 0.874 19.889 19.000 0.025 0.000 1.220 81 A HN 0.666 nan 8.150 nan 0.000 0.472 82 I N 1.967 122.568 120.570 0.052 0.000 2.556 82 I HA 0.226 4.395 4.170 -0.002 0.000 0.284 82 I C -0.616 175.539 176.117 0.065 0.000 1.114 82 I CA 0.126 61.470 61.300 0.073 0.000 1.418 82 I CB 0.897 38.873 38.000 -0.040 0.000 1.394 82 I HN 0.248 nan 8.210 nan 0.000 0.552 83 V N 6.276 126.270 119.914 0.134 0.000 2.525 83 V HA 0.197 4.316 4.120 -0.002 0.000 0.299 83 V C -0.304 175.870 176.094 0.133 0.000 1.034 83 V CA -0.694 61.661 62.300 0.092 0.000 0.863 83 V CB 1.623 33.491 31.823 0.076 0.000 0.999 83 V HN 0.809 nan 8.190 nan 0.000 0.423 84 c N 4.972 123.607 118.600 0.058 0.000 2.464 84 c HA 0.288 4.857 4.570 -0.002 0.000 0.370 84 c C 0.993 175.115 174.090 0.053 0.000 1.267 84 c CA -0.723 55.638 56.329 0.052 0.000 1.781 84 c CB -0.989 41.474 42.510 -0.078 0.000 2.431 84 c HN 0.776 nan 8.230 nan 0.000 0.556 85 E N 2.658 122.916 120.200 0.097 0.000 2.409 85 E HA 0.137 4.486 4.350 -0.002 0.000 0.257 85 E C -0.008 176.616 176.600 0.040 0.000 1.150 85 E CA -0.179 56.260 56.400 0.066 0.000 0.942 85 E CB 0.684 30.430 29.700 0.077 0.000 0.979 85 E HN 0.493 nan 8.360 nan 0.000 0.447 89 T N -1.238 113.323 114.554 0.011 0.000 2.754 89 T HA 0.459 4.808 4.350 -0.002 0.000 0.286 89 T C 1.657 176.348 174.700 -0.016 0.000 0.997 89 T CA 1.029 63.128 62.100 -0.002 0.000 0.982 89 T CB 1.367 70.236 68.868 0.001 0.000 1.027 89 T HN 1.042 nan 8.240 nan 0.000 0.529 90 S N -0.773 114.913 115.700 -0.023 0.000 2.370 90 S HA -0.157 4.312 4.470 -0.002 0.000 0.226 90 S C 2.127 176.697 174.600 -0.049 0.000 1.033 90 S CA 1.460 59.639 58.200 -0.035 0.000 1.011 90 S CB -1.077 62.103 63.200 -0.033 0.000 0.852 90 S HN 0.776 nan 8.310 nan 0.000 0.457 91 c N 1.525 120.099 118.600 -0.043 0.000 2.442 91 c HA -0.027 4.542 4.570 -0.002 0.000 0.279 91 c C 2.578 176.631 174.090 -0.061 0.000 1.237 91 c CA 1.001 57.296 56.329 -0.057 0.000 1.722 91 c CB -1.516 40.968 42.510 -0.045 0.000 2.056 91 c HN 0.690 nan 8.230 nan 0.000 0.469 92 E N 0.802 120.992 120.200 -0.017 0.000 2.171 92 E HA -0.210 4.139 4.350 -0.002 0.000 0.197 92 E C 1.741 178.278 176.600 -0.104 0.000 0.997 92 E CA 1.084 57.498 56.400 0.023 0.000 0.810 92 E CB -0.288 29.471 29.700 0.098 0.000 0.738 92 E HN 0.638 nan 8.360 nan 0.000 0.467 93 N N 0.615 119.255 118.700 -0.100 0.000 2.207 93 N HA -0.049 4.690 4.740 -0.002 0.000 0.182 93 N C 1.779 177.180 175.510 -0.182 0.000 1.020 93 N CA 0.739 53.706 53.050 -0.138 0.000 0.858 93 N CB -0.088 38.350 38.487 -0.082 0.000 0.991 93 N HN 0.132 nan 8.380 nan 0.000 0.427 94 R N 0.639 121.049 120.500 -0.150 0.000 2.092 94 R HA 0.105 4.444 4.340 -0.002 0.000 0.231 94 R C 2.287 178.468 176.300 -0.198 0.000 1.119 94 R CA 0.669 56.677 56.100 -0.154 0.000 0.970 94 R CB -0.174 30.053 30.300 -0.122 0.000 0.864 94 R HN 0.221 nan 8.270 nan 0.000 0.440 95 I N -0.068 120.368 120.570 -0.223 0.000 2.142 95 I HA -0.367 3.802 4.170 -0.002 0.000 0.240 95 I C 2.751 178.665 176.117 -0.339 0.000 1.078 95 I CA 0.978 62.133 61.300 -0.242 0.000 1.343 95 I CB -0.492 37.408 38.000 -0.167 0.000 1.046 95 I HN 0.313 nan 8.210 nan 0.000 0.405 96 c N 1.482 119.673 118.600 -0.682 0.000 2.401 96 c HA -0.182 4.387 4.570 -0.002 0.000 0.276 96 c C 2.839 176.658 174.090 -0.452 0.000 1.233 96 c CA 1.339 57.057 56.329 -1.017 0.000 1.753 96 c CB -1.004 40.816 42.510 -1.151 0.000 2.029 96 c HN 0.454 nan 8.230 nan 0.000 0.478 97 E N -0.292 119.721 120.200 -0.312 0.000 2.150 97 E HA -0.155 4.194 4.350 -0.002 0.000 0.193 97 E C 2.287 178.772 176.600 -0.191 0.000 0.985 97 E CA 1.435 57.710 56.400 -0.209 0.000 0.814 97 E CB -0.731 28.870 29.700 -0.164 0.000 0.752 97 E HN 0.769 nan 8.360 nan 0.000 0.466 98 c N 1.314 119.792 118.600 -0.204 0.000 2.432 98 c HA -0.126 4.443 4.570 -0.002 0.000 0.277 98 c C 2.279 176.237 174.090 -0.220 0.000 1.249 98 c CA 0.741 56.932 56.329 -0.231 0.000 1.725 98 c CB -0.754 41.620 42.510 -0.227 0.000 2.028 98 c HN 0.392 nan 8.230 nan 0.000 0.477 99 D N 0.501 120.784 120.400 -0.196 0.000 2.117 99 D HA -0.132 4.507 4.640 -0.002 0.000 0.197 99 D C 2.168 178.450 176.300 -0.030 0.000 0.987 99 D CA 1.067 54.956 54.000 -0.185 0.000 0.829 99 D CB -0.469 40.295 40.800 -0.059 0.000 0.961 99 D HN 0.545 nan 8.370 nan 0.000 0.460 100 K N 0.676 121.011 120.400 -0.107 0.000 2.057 100 K HA -0.093 4.226 4.320 -0.002 0.000 0.207 100 K C 1.977 178.520 176.600 -0.095 0.000 1.049 100 K CA 1.310 57.532 56.287 -0.108 0.000 0.931 100 K CB -0.057 32.356 32.500 -0.144 0.000 0.714 100 K HN 0.042 nan 8.250 nan 0.000 0.440 101 A N 1.117 123.868 122.820 -0.114 0.000 1.902 101 A HA -0.077 4.242 4.320 -0.002 0.000 0.217 101 A C 2.345 179.830 177.584 -0.164 0.000 1.181 101 A CA 1.823 53.786 52.037 -0.122 0.000 0.623 101 A CB -0.772 18.151 19.000 -0.128 0.000 0.818 101 A HN 0.508 nan 8.150 nan 0.000 0.443 102 A N -0.129 122.587 122.820 -0.174 0.000 1.873 102 A HA 0.194 4.513 4.320 -0.002 0.000 0.215 102 A C 2.531 179.728 177.584 -0.646 0.000 1.186 102 A CA 2.073 53.872 52.037 -0.396 0.000 0.616 102 A CB -1.102 17.740 19.000 -0.263 0.000 0.823 102 A HN 1.030 nan 8.150 nan 0.000 0.442 103 A N 0.178 122.853 122.820 -0.242 0.000 1.865 103 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 103 A C 2.132 179.677 177.584 -0.066 0.000 1.191 103 A CA 1.678 53.663 52.037 -0.087 0.000 0.623 103 A CB -0.755 18.267 19.000 0.038 0.000 0.826 103 A HN 0.497 nan 8.150 nan 0.000 0.444 104 I N -0.438 120.087 120.570 -0.076 0.000 2.208 104 I HA -0.342 3.827 4.170 -0.002 0.000 0.245 104 I C 2.795 178.890 176.117 -0.037 0.000 1.097 104 I CA 1.441 62.717 61.300 -0.040 0.000 1.363 104 I CB -0.541 37.431 38.000 -0.047 0.000 1.051 104 I HN 0.662 nan 8.210 nan 0.000 0.413 105 c N 1.304 119.840 118.600 -0.107 0.000 2.413 105 c HA -0.238 4.331 4.570 -0.002 0.000 0.277 105 c C 2.792 176.903 174.090 0.036 0.000 1.228 105 c CA 0.582 56.865 56.329 -0.077 0.000 1.731 105 c CB -1.195 41.216 42.510 -0.167 0.000 2.042 105 c HN 0.431 nan 8.230 nan 0.000 0.468 106 F N 1.887 121.808 119.950 -0.048 0.000 2.063 106 F HA -0.170 4.357 4.527 -0.001 0.000 0.298 106 F C 2.694 178.495 175.800 0.003 0.000 1.105 106 F CA 2.193 60.162 58.000 -0.052 0.000 1.215 106 F CB -1.306 37.549 39.000 -0.242 0.000 0.972 106 F HN 0.373 nan 8.300 nan 0.000 0.483 107 R N 1.121 121.731 120.500 0.182 0.000 2.080 107 R HA -0.221 4.118 4.340 -0.002 0.000 0.236 107 R C 1.968 178.323 176.300 0.091 0.000 1.137 107 R CA 2.164 58.328 56.100 0.106 0.000 0.943 107 R CB -0.837 29.501 30.300 0.062 0.000 0.846 107 R HN 0.412 nan 8.270 nan 0.000 0.431 108 Q N -0.116 119.728 119.800 0.073 0.000 2.325 108 Q HA -0.119 4.220 4.340 -0.002 0.000 0.211 108 Q C 0.648 176.694 176.000 0.075 0.000 0.988 108 Q CA 1.342 57.180 55.803 0.058 0.000 0.887 108 Q CB -0.098 28.662 28.738 0.038 0.000 0.915 108 Q HN 0.452 nan 8.270 nan 0.000 0.440 109 N N -0.378 118.388 118.700 0.110 0.000 2.235 109 N HA 0.157 4.896 4.740 -0.002 0.000 0.231 109 N C 0.962 176.561 175.510 0.148 0.000 1.177 109 N CA 0.016 53.138 53.050 0.120 0.000 0.874 109 N CB 0.616 39.180 38.487 0.128 0.000 1.097 109 N HN 0.195 nan 8.380 nan 0.000 0.518 110 L N 1.390 122.695 121.223 0.137 0.000 2.042 110 L HA -0.201 4.138 4.340 -0.002 0.000 0.210 110 L C 2.087 179.042 176.870 0.142 0.000 1.076 110 L CA 1.172 56.095 54.840 0.138 0.000 0.749 110 L CB -0.277 41.827 42.059 0.076 0.000 0.893 110 L HN 0.297 nan 8.230 nan 0.000 0.432 111 N N -0.731 118.032 118.700 0.105 0.000 2.635 111 N HA -0.148 4.591 4.740 -0.002 0.000 0.191 111 N C 1.106 176.680 175.510 0.107 0.000 1.155 111 N CA 1.593 54.698 53.050 0.092 0.000 0.927 111 N CB -0.391 38.136 38.487 0.065 0.000 0.976 111 N HN 0.439 nan 8.380 nan 0.000 0.448 112 T N -5.227 109.408 114.554 0.135 0.000 3.043 112 T HA 0.079 4.428 4.350 -0.002 0.000 0.272 112 T C 0.098 174.901 174.700 0.171 0.000 0.990 112 T CA -0.722 61.457 62.100 0.132 0.000 0.897 112 T CB -0.752 68.183 68.868 0.113 0.000 1.111 112 T HN 0.146 nan 8.240 nan 0.000 0.529 113 Y N 2.994 123.346 120.300 0.087 0.000 2.650 113 Y HA 0.415 4.964 4.550 -0.002 0.000 0.331 113 Y C 0.229 176.224 175.900 0.159 0.000 1.165 113 Y CA -0.147 58.014 58.100 0.101 0.000 1.473 113 Y CB 0.350 38.807 38.460 -0.005 0.000 1.224 113 Y HN 0.210 nan 8.280 nan 0.000 0.533 114 S N 6.306 121.935 115.700 -0.119 0.000 2.498 114 S HA 0.312 4.781 4.470 -0.002 0.000 0.317 114 S C 0.653 175.133 174.600 -0.200 0.000 1.090 114 S CA -0.993 57.160 58.200 -0.080 0.000 1.089 114 S CB 0.699 63.836 63.200 -0.105 0.000 0.997 114 S HN 0.759 nan 8.310 nan 0.000 0.470 115 K N 3.652 124.030 120.400 -0.036 0.000 2.211 115 K HA -0.127 4.192 4.320 -0.002 0.000 0.204 115 K C 1.754 178.263 176.600 -0.151 0.000 1.047 115 K CA 1.024 57.309 56.287 -0.004 0.000 0.935 115 K CB -0.286 32.242 32.500 0.045 0.000 0.728 115 K HN 0.713 nan 8.250 nan 0.000 0.452 116 K N 0.139 120.385 120.400 -0.256 0.000 2.366 116 K HA -0.189 4.130 4.320 -0.002 0.000 0.202 116 K C 0.798 177.105 176.600 -0.489 0.000 1.045 116 K CA 1.360 57.414 56.287 -0.389 0.000 0.934 116 K CB -0.014 32.159 32.500 -0.545 0.000 0.746 116 K HN 0.105 nan 8.250 nan 0.000 0.470 117 Y N -0.332 119.717 120.300 -0.418 0.000 2.481 117 Y HA 0.288 4.837 4.550 -0.002 0.000 0.247 117 Y C 0.385 175.905 175.900 -0.633 0.000 1.151 117 Y CA -0.361 57.339 58.100 -0.666 0.000 1.238 117 Y CB 0.218 37.927 38.460 -1.251 0.000 1.179 117 Y HN -0.075 nan 8.280 nan 0.000 0.524 118 M N 0.503 119.946 119.600 -0.262 0.000 2.243 118 M HA 0.089 4.568 4.480 -0.002 0.000 0.341 118 M C 0.564 176.873 176.300 0.015 0.000 1.130 118 M CA 0.337 55.597 55.300 -0.066 0.000 1.162 118 M CB 0.430 33.056 32.600 0.042 0.000 1.497 118 M HN 0.158 nan 8.290 nan 0.000 0.456 119 L N 1.529 122.789 121.223 0.062 0.000 3.737 119 L HA -0.275 4.064 4.340 -0.002 0.000 0.418 119 L C -0.640 176.281 176.870 0.086 0.000 1.216 119 L CA 0.018 54.900 54.840 0.070 0.000 0.915 119 L CB -2.069 40.016 42.059 0.042 0.000 1.834 119 L HN 0.626 nan 8.230 nan 0.000 0.943 120 Y N 2.292 122.579 120.300 -0.023 0.000 2.442 120 Y HA 0.284 4.833 4.550 -0.001 0.000 0.330 120 Y C -1.514 174.398 175.900 0.020 0.000 1.129 120 Y CA -2.130 55.965 58.100 -0.008 0.000 1.365 120 Y CB 0.740 39.182 38.460 -0.030 0.000 1.233 120 Y HN -0.063 nan 8.280 nan 0.000 0.529 121 P HA -0.044 nan 4.420 nan 0.000 0.258 121 P C -0.228 176.915 177.300 -0.262 0.000 1.214 121 P CA 0.404 63.311 63.100 -0.321 0.000 0.872 121 P CB 0.242 31.763 31.700 -0.298 0.000 0.890 125 L N 1.916 122.955 121.223 -0.306 0.000 2.450 125 L HA -0.068 4.271 4.340 -0.002 0.000 0.224 125 L C 0.084 176.846 176.870 -0.180 0.000 1.149 125 L CA 0.344 54.983 54.840 -0.335 0.000 0.816 125 L CB -0.876 41.046 42.059 -0.228 0.000 0.932 125 L HN 0.242 nan 8.230 nan 0.000 0.449 126 c N 1.717 120.247 118.600 -0.116 0.000 2.281 126 c HA 0.386 4.955 4.570 -0.002 0.000 0.336 126 c C 0.425 174.452 174.090 -0.106 0.000 1.217 126 c CA -1.133 55.155 56.329 -0.068 0.000 1.730 126 c CB -0.424 42.054 42.510 -0.054 0.000 2.338 126 c HN 0.188 nan 8.230 nan 0.000 0.521 127 K N 2.462 122.806 120.400 -0.094 0.000 2.324 127 K HA 0.733 5.052 4.320 -0.002 0.000 0.253 127 K C 0.008 176.590 176.600 -0.030 0.000 0.932 127 K CA -0.056 56.185 56.287 -0.077 0.000 0.799 127 K CB 2.172 34.606 32.500 -0.110 0.000 1.154 127 K HN 1.099 nan 8.250 nan 0.000 0.425 128 G N 1.843 110.640 108.800 -0.005 0.000 2.675 128 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.686 128 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.686 128 G C -1.161 173.774 174.900 0.059 0.000 1.215 128 G CA -0.789 44.324 45.100 0.021 0.000 0.777 128 G HN 0.698 nan 8.290 nan 0.000 0.638 129 E N 1.471 121.714 120.200 0.072 0.000 2.092 129 E HA 0.572 4.921 4.350 -0.002 0.000 0.271 129 E C 0.463 177.128 176.600 0.108 0.000 0.919 129 E CA -1.069 55.401 56.400 0.117 0.000 0.760 129 E CB 0.854 30.619 29.700 0.107 0.000 1.106 129 E HN 0.546 nan 8.360 nan 0.000 0.408 130 L N 4.053 125.355 121.223 0.132 0.000 2.456 130 L HA 0.188 4.527 4.340 -0.002 0.000 0.272 130 L C 0.643 177.594 176.870 0.135 0.000 1.189 130 L CA 0.194 55.087 54.840 0.089 0.000 0.846 130 L CB 0.612 42.671 42.059 0.001 0.000 1.111 130 L HN 0.723 nan 8.230 nan 0.000 0.475 133 c N 0.000 118.703 118.600 0.172 0.000 2.653 133 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 133 c CA 0.000 56.434 56.329 0.175 0.000 1.963 133 c CB 0.000 42.480 42.510 -0.050 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568