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 2dud_1_A DATA FIRST_RESID 12 DATA SEQUENCE RSLNRVHLLG RVGQDPVLRX XXXXNPVTIF SLATNEMWXX XXXXXXXXXX DATA SEQUENCE VSQKTTWHRI SVFRPGLRDV AYQYVKKGSR IYLEGKIDYG EYMDKNNVRR DATA SEQUENCE QATTIIADNI IF 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 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.304 176.300 0.007 0.000 0.893 12 R CA 0.000 56.104 56.100 0.006 0.000 0.921 12 R CB 0.000 30.304 30.300 0.007 0.000 0.687 13 S N 2.326 118.030 115.700 0.007 0.000 4.311 13 S HA 0.674 5.144 4.470 0.000 0.000 0.200 13 S C -0.228 174.377 174.600 0.008 0.000 1.007 13 S CA -0.572 57.632 58.200 0.008 0.000 1.754 13 S CB 0.923 64.128 63.200 0.008 0.000 0.728 13 S HN 0.463 nan 8.310 nan 0.000 0.760 14 L N 1.996 123.223 121.223 0.006 0.000 5.333 14 L HA 0.254 4.594 4.340 0.000 0.000 0.239 14 L C -2.322 174.547 176.870 -0.003 0.000 1.175 14 L CA -0.012 54.831 54.840 0.005 0.000 1.099 14 L CB 0.292 42.357 42.059 0.011 0.000 1.686 14 L HN 0.904 nan 8.230 nan 0.000 0.499 15 N N 4.034 122.727 118.700 -0.012 0.000 2.682 15 N HA 0.537 5.277 4.740 0.000 0.000 0.252 15 N C -1.019 174.462 175.510 -0.048 0.000 1.081 15 N CA -0.279 52.753 53.050 -0.029 0.000 0.844 15 N CB 1.132 39.601 38.487 -0.031 0.000 1.167 15 N HN 0.662 nan 8.380 nan 0.000 0.523 16 R N 1.869 122.326 120.500 -0.072 0.000 2.686 16 R HA 0.745 5.086 4.340 0.000 0.000 0.283 16 R C -1.712 174.418 176.300 -0.284 0.000 0.978 16 R CA -0.615 55.415 56.100 -0.117 0.000 0.897 16 R CB 1.537 31.815 30.300 -0.036 0.000 1.192 16 R HN 0.124 nan 8.270 nan 0.000 0.457 17 V N 3.364 123.072 119.914 -0.345 0.000 2.789 17 V HA 0.481 4.602 4.120 0.000 0.000 0.311 17 V C -1.108 174.708 176.094 -0.464 0.000 1.073 17 V CA -0.815 61.234 62.300 -0.418 0.000 0.921 17 V CB 2.133 33.818 31.823 -0.230 0.000 1.009 17 V HN 0.882 nan 8.190 nan 0.000 0.426 18 H N 4.257 123.268 119.070 -0.098 0.000 2.589 18 H HA 0.769 5.325 4.556 0.000 0.000 0.351 18 H C -1.355 173.856 175.328 -0.195 0.000 1.074 18 H CA -0.806 55.142 56.048 -0.167 0.000 1.203 18 H CB 1.897 31.672 29.762 0.022 0.000 1.558 18 H HN 0.291 nan 8.280 nan 0.000 0.522 19 L N 3.005 124.090 121.223 -0.231 0.000 2.393 19 L HA 0.532 4.872 4.340 0.000 0.000 0.260 19 L C -1.165 175.571 176.870 -0.224 0.000 1.002 19 L CA -0.675 54.035 54.840 -0.216 0.000 0.818 19 L CB 2.269 44.126 42.059 -0.337 0.000 1.369 19 L HN 0.605 nan 8.230 nan 0.000 0.412 20 L N 0.888 122.094 121.223 -0.028 0.000 2.543 20 L HA 0.875 5.215 4.340 0.000 0.000 0.265 20 L C -0.690 176.248 176.870 0.115 0.000 0.945 20 L CA 0.238 55.146 54.840 0.114 0.000 0.869 20 L CB 1.882 44.117 42.059 0.293 0.000 1.294 20 L HN 0.722 nan 8.230 nan 0.000 0.405 21 G N 3.333 112.205 108.800 0.119 0.000 2.430 21 G HA2 0.403 4.363 3.960 0.000 0.000 0.300 21 G HA3 0.403 4.363 3.960 0.000 0.000 0.300 21 G C -2.009 172.938 174.900 0.078 0.000 1.330 21 G CA -0.970 44.170 45.100 0.066 0.000 0.813 21 G HN 0.402 nan 8.290 nan 0.000 0.487 22 R N -0.167 120.354 120.500 0.035 0.000 2.407 22 R HA 0.567 4.907 4.340 0.000 0.000 0.303 22 R C -0.356 176.003 176.300 0.099 0.000 0.981 22 R CA -0.607 55.530 56.100 0.062 0.000 0.905 22 R CB 2.058 32.387 30.300 0.048 0.000 1.099 22 R HN 0.306 nan 8.270 nan 0.000 0.459 23 V N 2.256 122.252 119.914 0.136 0.000 2.614 23 V HA 0.108 4.228 4.120 0.000 0.000 0.291 23 V C 1.503 177.749 176.094 0.252 0.000 1.049 23 V CA 0.446 62.878 62.300 0.219 0.000 1.038 23 V CB 1.464 33.381 31.823 0.157 0.000 0.980 23 V HN 1.036 nan 8.190 nan 0.000 0.481 24 G N 3.060 112.089 108.800 0.382 0.000 2.411 24 G HA2 0.034 3.995 3.960 0.000 0.000 0.213 24 G HA3 0.034 3.995 3.960 0.000 0.000 0.213 24 G C 0.508 175.504 174.900 0.160 0.000 1.166 24 G CA 0.345 45.689 45.100 0.406 0.000 0.802 24 G HN 0.523 nan 8.290 nan 0.000 0.533 25 Q N 0.303 120.172 119.800 0.115 0.000 2.416 25 Q HA 0.199 4.539 4.340 0.000 0.000 0.281 25 Q C -1.388 174.623 176.000 0.019 0.000 1.067 25 Q CA -0.638 55.191 55.803 0.042 0.000 0.809 25 Q CB 2.167 30.903 28.738 -0.003 0.000 1.418 25 Q HN 0.254 nan 8.270 nan 0.000 0.411 26 D N 2.979 123.362 120.400 -0.028 0.000 2.667 26 D HA -0.019 4.621 4.640 0.000 0.000 0.226 26 D C -1.960 174.267 176.300 -0.122 0.000 1.137 26 D CA 0.080 54.026 54.000 -0.090 0.000 0.855 26 D CB 0.202 40.946 40.800 -0.095 0.000 1.194 26 D HN 0.254 nan 8.370 nan 0.000 0.492 27 P HA 0.350 nan 4.420 nan 0.000 0.281 27 P C -0.542 176.523 177.300 -0.391 0.000 1.281 27 P CA -0.621 62.341 63.100 -0.231 0.000 0.811 27 P CB 1.248 32.774 31.700 -0.291 0.000 1.154 28 V N 0.405 120.154 119.914 -0.275 0.000 2.888 28 V HA 0.409 4.529 4.120 0.000 0.000 0.309 28 V C -0.448 175.580 176.094 -0.109 0.000 1.114 28 V CA -0.692 61.486 62.300 -0.204 0.000 0.940 28 V CB 2.412 34.179 31.823 -0.094 0.000 1.021 28 V HN 0.413 nan 8.190 nan 0.000 0.426 29 L N 4.597 125.823 121.223 0.004 0.000 2.341 29 L HA 0.847 5.187 4.340 0.000 0.000 0.267 29 L C -0.290 176.617 176.870 0.062 0.000 1.009 29 L CA 0.014 54.921 54.840 0.111 0.000 0.819 29 L CB 1.801 44.089 42.059 0.380 0.000 1.323 29 L HN 0.713 nan 8.230 nan 0.000 0.425 37 P HA 0.376 nan 4.420 nan 0.000 0.271 37 P C -0.644 176.661 177.300 0.009 0.000 1.244 37 P CA -0.580 62.549 63.100 0.048 0.000 0.793 37 P CB 0.663 32.386 31.700 0.038 0.000 0.984 38 V N -3.554 116.329 119.914 -0.053 0.000 3.120 38 V HA 0.641 4.761 4.120 0.000 0.000 0.303 38 V C -0.762 175.265 176.094 -0.112 0.000 1.238 38 V CA -0.653 61.523 62.300 -0.205 0.000 1.008 38 V CB 1.864 33.383 31.823 -0.507 0.000 1.064 38 V HN 0.470 nan 8.190 nan 0.000 0.434 39 T N 3.956 118.446 114.554 -0.106 0.000 2.823 39 T HA 0.786 5.136 4.350 0.000 0.000 0.279 39 T C -0.540 174.164 174.700 0.007 0.000 0.998 39 T CA -0.230 61.880 62.100 0.018 0.000 0.994 39 T CB 1.296 70.229 68.868 0.108 0.000 0.960 39 T HN 0.686 nan 8.240 nan 0.000 0.448 40 I N 4.468 125.061 120.570 0.039 0.000 2.500 40 I HA 0.484 4.654 4.170 0.000 0.000 0.286 40 I C -1.087 175.102 176.117 0.121 0.000 1.063 40 I CA -0.857 60.447 61.300 0.006 0.000 1.062 40 I CB 1.132 39.093 38.000 -0.065 0.000 1.223 40 I HN 0.621 nan 8.210 nan 0.000 0.435 41 F N 3.745 123.659 119.950 -0.061 0.000 2.764 41 F HA 0.836 5.363 4.527 0.000 0.000 0.347 41 F C -0.340 175.473 175.800 0.022 0.000 1.151 41 F CA -1.349 56.629 58.000 -0.036 0.000 1.021 41 F CB 1.023 40.000 39.000 -0.038 0.000 1.438 41 F HN 0.274 nan 8.300 nan 0.000 0.516 42 S N 0.812 116.613 115.700 0.167 0.000 2.526 42 S HA 0.794 5.264 4.470 0.000 0.000 0.293 42 S C -1.548 173.244 174.600 0.320 0.000 1.092 42 S CA -0.673 57.612 58.200 0.142 0.000 0.980 42 S CB 1.538 64.846 63.200 0.179 0.000 1.048 42 S HN 0.862 nan 8.310 nan 0.000 0.483 43 L N 2.260 123.646 121.223 0.272 0.000 2.346 43 L HA 0.795 5.135 4.340 0.000 0.000 0.276 43 L C 0.055 176.944 176.870 0.031 0.000 1.006 43 L CA -0.945 54.018 54.840 0.206 0.000 0.817 43 L CB 2.013 44.144 42.059 0.120 0.000 1.272 43 L HN 1.018 nan 8.230 nan 0.000 0.421 44 A N 2.023 124.661 122.820 -0.303 0.000 2.306 44 A HA 0.756 5.076 4.320 0.000 0.000 0.314 44 A C -0.417 176.996 177.584 -0.286 0.000 1.164 44 A CA -0.285 51.310 52.037 -0.736 0.000 0.822 44 A CB 1.246 19.481 19.000 -1.274 0.000 1.130 44 A HN 0.606 nan 8.150 nan 0.000 0.496 45 T N 2.117 116.531 114.554 -0.234 0.000 2.879 45 T HA 0.440 4.790 4.350 0.000 0.000 0.290 45 T C -0.794 173.853 174.700 -0.088 0.000 0.993 45 T CA -0.324 61.745 62.100 -0.052 0.000 0.975 45 T CB 0.676 69.632 68.868 0.147 0.000 0.981 45 T HN 0.717 nan 8.240 nan 0.000 0.439 46 N N 2.059 120.734 118.700 -0.041 0.000 2.372 46 N HA 0.404 5.144 4.740 0.000 0.000 0.291 46 N C -0.957 174.584 175.510 0.052 0.000 1.024 46 N CA -0.564 52.475 53.050 -0.017 0.000 0.873 46 N CB 1.594 40.063 38.487 -0.030 0.000 1.206 46 N HN 0.516 nan 8.380 nan 0.000 0.486 47 E N 2.495 122.766 120.200 0.118 0.000 2.145 47 E HA 0.385 4.735 4.350 0.000 0.000 0.270 47 E C -0.963 175.814 176.600 0.295 0.000 0.906 47 E CA -0.493 56.039 56.400 0.220 0.000 0.761 47 E CB 0.935 30.792 29.700 0.262 0.000 1.116 47 E HN 0.428 nan 8.360 nan 0.000 0.408 48 M N 4.136 123.870 119.600 0.223 0.000 2.456 48 M HA 0.601 5.081 4.480 0.000 0.000 0.324 48 M C -0.988 175.457 176.300 0.242 0.000 1.124 48 M CA -0.828 54.518 55.300 0.077 0.000 0.959 48 M CB 1.259 33.831 32.600 -0.047 0.000 1.692 48 M HN 0.574 nan 8.290 nan 0.000 0.444 63 S N 5.320 120.692 115.700 -0.546 0.000 2.687 63 S HA 0.761 5.231 4.470 0.000 0.000 0.283 63 S C -0.745 173.259 174.600 -0.993 0.000 1.170 63 S CA -0.551 57.157 58.200 -0.821 0.000 1.008 63 S CB 1.888 64.246 63.200 -1.403 0.000 1.026 63 S HN 0.797 nan 8.310 nan 0.000 0.541 64 Q N 0.812 120.154 119.800 -0.764 0.000 2.379 64 Q HA 0.492 4.832 4.340 0.000 0.000 0.278 64 Q C -1.573 174.310 176.000 -0.195 0.000 1.068 64 Q CA -0.637 54.891 55.803 -0.458 0.000 0.816 64 Q CB 2.225 30.824 28.738 -0.233 0.000 1.387 64 Q HN 0.507 nan 8.270 nan 0.000 0.413 65 K N 1.543 121.970 120.400 0.045 0.000 2.553 65 K HA 0.334 4.654 4.320 0.000 0.000 0.250 65 K C -1.579 175.068 176.600 0.078 0.000 0.953 65 K CA -0.252 56.133 56.287 0.163 0.000 0.800 65 K CB 2.048 34.775 32.500 0.377 0.000 1.243 65 K HN 0.703 nan 8.250 nan 0.000 0.435 66 T N 0.969 115.532 114.554 0.014 0.000 2.824 66 T HA 0.494 4.844 4.350 0.000 0.000 0.280 66 T C -0.775 173.847 174.700 -0.130 0.000 0.995 66 T CA -0.139 61.903 62.100 -0.096 0.000 1.009 66 T CB 1.322 70.085 68.868 -0.175 0.000 0.955 66 T HN 0.419 nan 8.240 nan 0.000 0.452 67 T N 4.795 119.200 114.554 -0.247 0.000 2.812 67 T HA 0.444 4.794 4.350 0.000 0.000 0.282 67 T C -1.184 173.239 174.700 -0.461 0.000 0.990 67 T CA -0.449 61.498 62.100 -0.254 0.000 0.960 67 T CB 0.500 69.236 68.868 -0.221 0.000 0.948 67 T HN 0.698 nan 8.240 nan 0.000 0.438 68 W N 2.775 123.935 121.300 -0.233 0.000 2.349 68 W HA 0.444 5.104 4.660 0.000 0.000 0.309 68 W C 0.352 176.708 176.519 -0.271 0.000 1.083 68 W CA -0.547 56.694 57.345 -0.173 0.000 1.224 68 W CB 0.514 29.929 29.460 -0.076 0.000 1.256 68 W HN 0.698 nan 8.180 nan 0.000 0.461 69 H N 1.012 120.188 119.070 0.176 0.000 2.472 69 H HA 0.376 4.932 4.556 0.000 0.000 0.338 69 H C -0.151 175.194 175.328 0.027 0.000 1.133 69 H CA -1.190 54.899 56.048 0.068 0.000 1.216 69 H CB 1.415 31.168 29.762 -0.015 0.000 1.497 69 H HN 0.279 nan 8.280 nan 0.000 0.500 70 R N 3.869 124.434 120.500 0.108 0.000 2.205 70 R HA 0.209 4.549 4.340 0.000 0.000 0.342 70 R C -1.042 175.183 176.300 -0.125 0.000 1.058 70 R CA -0.395 55.691 56.100 -0.022 0.000 0.904 70 R CB -0.083 30.214 30.300 -0.006 0.000 1.089 70 R HN 0.475 nan 8.270 nan 0.000 0.471 71 I N 3.606 123.980 120.570 -0.327 0.000 2.396 71 I HA 0.221 4.391 4.170 0.000 0.000 0.292 71 I C 0.098 175.951 176.117 -0.439 0.000 0.999 71 I CA -0.169 60.829 61.300 -0.505 0.000 1.310 71 I CB 1.317 38.652 38.000 -1.109 0.000 1.404 71 I HN 0.766 nan 8.210 nan 0.000 0.496 72 S N 6.173 121.714 115.700 -0.264 0.000 2.614 72 S HA 0.680 5.150 4.470 0.000 0.000 0.288 72 S C -0.995 173.504 174.600 -0.168 0.000 1.137 72 S CA -0.639 57.431 58.200 -0.217 0.000 0.992 72 S CB 1.670 64.757 63.200 -0.188 0.000 1.026 72 S HN 0.254 nan 8.310 nan 0.000 0.486 73 V N 4.920 124.738 119.914 -0.160 0.000 2.394 73 V HA 0.545 4.665 4.120 0.000 0.000 0.282 73 V C -0.053 175.893 176.094 -0.247 0.000 1.031 73 V CA -0.510 61.740 62.300 -0.083 0.000 0.881 73 V CB 0.367 32.221 31.823 0.052 0.000 0.982 73 V HN 0.951 nan 8.190 nan 0.000 0.451 74 F N 1.229 121.205 119.950 0.044 0.000 2.394 74 F HA 0.368 4.895 4.527 0.000 0.000 0.269 74 F C 1.489 177.313 175.800 0.040 0.000 1.012 74 F CA -0.358 57.665 58.000 0.038 0.000 1.138 74 F CB -0.257 38.758 39.000 0.024 0.000 1.140 74 F HN 0.316 nan 8.300 nan 0.000 0.623 75 R N 1.568 122.220 120.500 0.253 0.000 2.807 75 R HA -0.198 4.142 4.340 0.000 0.000 0.234 75 R C -2.114 174.255 176.300 0.114 0.000 0.862 75 R CA -0.127 56.057 56.100 0.141 0.000 1.034 75 R CB -0.220 30.143 30.300 0.105 0.000 0.918 75 R HN 0.032 nan 8.270 nan 0.000 0.405 76 P HA -0.001 nan 4.420 nan 0.000 0.220 76 P C 0.953 178.287 177.300 0.057 0.000 1.154 76 P CA 1.246 64.388 63.100 0.070 0.000 0.830 76 P CB 0.255 31.989 31.700 0.058 0.000 0.803 77 G N 0.142 108.974 108.800 0.054 0.000 2.404 77 G HA2 -0.200 3.760 3.960 0.000 0.000 0.214 77 G HA3 -0.200 3.760 3.960 0.000 0.000 0.214 77 G C 1.547 176.484 174.900 0.061 0.000 1.189 77 G CA 0.297 45.427 45.100 0.049 0.000 0.789 77 G HN 0.160 nan 8.290 nan 0.000 0.533 78 L N 0.328 121.591 121.223 0.067 0.000 2.010 78 L HA -0.227 4.113 4.340 0.000 0.000 0.219 78 L C 3.019 179.941 176.870 0.088 0.000 1.077 78 L CA 2.023 56.909 54.840 0.078 0.000 0.773 78 L CB -0.331 41.777 42.059 0.081 0.000 0.892 78 L HN 0.247 nan 8.230 nan 0.000 0.436 79 R N 0.063 120.613 120.500 0.085 0.000 2.165 79 R HA -0.257 4.083 4.340 0.000 0.000 0.254 79 R C 1.498 177.858 176.300 0.100 0.000 1.153 79 R CA 2.541 58.692 56.100 0.085 0.000 0.971 79 R CB -0.535 29.805 30.300 0.066 0.000 0.878 79 R HN 0.579 nan 8.270 nan 0.000 0.449 80 D N -0.807 119.636 120.400 0.072 0.000 2.379 80 D HA -0.007 4.633 4.640 0.000 0.000 0.218 80 D C 1.961 178.297 176.300 0.060 0.000 1.006 80 D CA 0.617 54.636 54.000 0.031 0.000 0.893 80 D CB 0.280 41.062 40.800 -0.032 0.000 1.019 80 D HN 0.084 nan 8.370 nan 0.000 0.503 81 V N 2.306 122.288 119.914 0.112 0.000 2.282 81 V HA -0.284 3.836 4.120 0.000 0.000 0.249 81 V C 2.696 178.928 176.094 0.231 0.000 1.057 81 V CA 2.160 64.594 62.300 0.222 0.000 1.032 81 V CB -0.895 31.019 31.823 0.152 0.000 0.645 81 V HN 0.157 nan 8.190 nan 0.000 0.447 82 A N -1.376 121.523 122.820 0.132 0.000 1.930 82 A HA -0.219 4.101 4.320 0.000 0.000 0.217 82 A C 2.223 179.846 177.584 0.066 0.000 1.175 82 A CA 1.856 53.924 52.037 0.052 0.000 0.627 82 A CB -0.719 18.284 19.000 0.005 0.000 0.815 82 A HN 0.703 nan 8.150 nan 0.000 0.443 83 Y N -0.572 119.694 120.300 -0.056 0.000 2.220 83 Y HA -0.164 4.386 4.550 0.000 0.000 0.291 83 Y C 2.570 178.388 175.900 -0.137 0.000 1.129 83 Y CA 1.380 59.428 58.100 -0.087 0.000 1.161 83 Y CB -0.021 38.404 38.460 -0.057 0.000 0.997 83 Y HN 0.298 nan 8.280 nan 0.000 0.522 84 Q N -0.642 119.229 119.800 0.117 0.000 2.364 84 Q HA -0.168 4.172 4.340 0.000 0.000 0.207 84 Q C 0.573 176.332 176.000 -0.402 0.000 0.970 84 Q CA 1.420 57.085 55.803 -0.230 0.000 0.888 84 Q CB 0.098 28.515 28.738 -0.536 0.000 0.951 84 Q HN 0.649 nan 8.270 nan 0.000 0.469 85 Y N -1.912 118.400 120.300 0.020 0.000 2.652 85 Y HA 0.120 4.670 4.550 0.000 0.000 0.275 85 Y C 0.570 176.416 175.900 -0.090 0.000 1.133 85 Y CA -0.385 57.695 58.100 -0.033 0.000 1.246 85 Y CB 0.682 39.119 38.460 -0.040 0.000 1.334 85 Y HN -0.318 nan 8.280 nan 0.000 0.493 86 V N 2.614 122.514 119.914 -0.023 0.000 2.485 86 V HA 0.150 4.270 4.120 0.000 0.000 0.287 86 V C -0.172 175.811 176.094 -0.184 0.000 1.022 86 V CA 0.032 62.210 62.300 -0.203 0.000 1.067 86 V CB 0.521 32.027 31.823 -0.528 0.000 0.967 86 V HN 0.086 nan 8.190 nan 0.000 0.479 87 K N 3.560 123.886 120.400 -0.123 0.000 2.502 87 K HA 0.415 4.735 4.320 0.000 0.000 0.257 87 K C -0.463 176.112 176.600 -0.041 0.000 0.938 87 K CA -0.971 55.269 56.287 -0.078 0.000 0.819 87 K CB 1.595 34.077 32.500 -0.031 0.000 1.333 87 K HN 0.617 nan 8.250 nan 0.000 0.434 88 K N 1.530 121.917 120.400 -0.021 0.000 2.502 88 K HA -0.124 4.197 4.320 0.000 0.000 0.268 88 K C 0.668 177.290 176.600 0.035 0.000 1.025 88 K CA 2.043 58.344 56.287 0.023 0.000 1.139 88 K CB -0.432 32.080 32.500 0.021 0.000 0.810 88 K HN 0.761 nan 8.250 nan 0.000 0.483 89 G N 2.099 110.936 108.800 0.062 0.000 2.199 89 G HA2 -0.284 3.676 3.960 0.000 0.000 0.254 89 G HA3 -0.284 3.676 3.960 0.000 0.000 0.254 89 G C 0.114 175.047 174.900 0.055 0.000 0.982 89 G CA 0.266 45.404 45.100 0.062 0.000 0.632 89 G HN 0.688 nan 8.290 nan 0.000 0.529 90 S N 0.266 115.986 115.700 0.035 0.000 2.565 90 S HA 0.509 4.979 4.470 0.000 0.000 0.276 90 S C 0.636 175.258 174.600 0.036 0.000 1.326 90 S CA -0.384 57.826 58.200 0.017 0.000 1.045 90 S CB 1.063 64.238 63.200 -0.041 0.000 0.918 90 S HN 0.523 nan 8.310 nan 0.000 0.505 91 R N 2.838 123.383 120.500 0.075 0.000 2.297 91 R HA 0.501 4.841 4.340 0.000 0.000 0.308 91 R C -1.008 175.209 176.300 -0.137 0.000 1.029 91 R CA -0.178 56.025 56.100 0.172 0.000 0.929 91 R CB 0.300 30.855 30.300 0.426 0.000 1.046 91 R HN 0.444 nan 8.270 nan 0.000 0.461 92 I N 4.406 124.887 120.570 -0.148 0.000 2.722 92 I HA 0.127 4.297 4.170 0.000 0.000 0.292 92 I C -1.332 174.750 176.117 -0.058 0.000 1.267 92 I CA -0.807 60.249 61.300 -0.407 0.000 1.036 92 I CB 1.831 39.719 38.000 -0.188 0.000 1.281 92 I HN 0.654 nan 8.210 nan 0.000 0.423 93 Y N 7.469 127.668 120.300 -0.168 0.000 2.334 93 Y HA 0.710 5.260 4.550 0.000 0.000 0.328 93 Y C -0.739 175.173 175.900 0.021 0.000 1.130 93 Y CA -0.307 57.836 58.100 0.072 0.000 1.163 93 Y CB 1.275 39.866 38.460 0.217 0.000 1.207 93 Y HN 0.452 nan 8.280 nan 0.000 0.471 94 L N 1.642 122.291 121.223 -0.958 0.000 2.801 94 L HA 0.766 5.106 4.340 0.000 0.000 0.264 94 L C -1.932 174.571 176.870 -0.611 0.000 1.086 94 L CA -1.174 53.320 54.840 -0.578 0.000 0.920 94 L CB 2.139 44.072 42.059 -0.210 0.000 1.529 94 L HN 0.608 nan 8.230 nan 0.000 0.399 95 E N -1.071 119.027 120.200 -0.170 0.000 2.412 95 E HA 0.806 5.156 4.350 0.000 0.000 0.279 95 E C -0.854 175.758 176.600 0.019 0.000 0.984 95 E CA -0.612 55.803 56.400 0.024 0.000 0.788 95 E CB 2.452 32.275 29.700 0.206 0.000 1.277 95 E HN 1.153 nan 8.360 nan 0.000 0.455 96 G N 0.779 109.585 108.800 0.009 0.000 2.335 96 G HA2 0.337 4.297 3.960 0.000 0.000 0.291 96 G HA3 0.337 4.297 3.960 0.000 0.000 0.291 96 G C -1.772 173.100 174.900 -0.045 0.000 1.261 96 G CA -0.799 44.293 45.100 -0.013 0.000 0.871 96 G HN 0.475 nan 8.290 nan 0.000 0.491 97 K N -0.702 119.669 120.400 -0.049 0.000 2.340 97 K HA 0.778 5.098 4.320 0.000 0.000 0.244 97 K C -0.372 176.159 176.600 -0.114 0.000 0.973 97 K CA -1.028 55.212 56.287 -0.077 0.000 0.828 97 K CB 2.312 34.780 32.500 -0.054 0.000 1.226 97 K HN 0.339 nan 8.250 nan 0.000 0.437 98 I N 1.708 122.187 120.570 -0.152 0.000 2.556 98 I HA 0.054 4.224 4.170 0.000 0.000 0.284 98 I C -0.515 175.399 176.117 -0.338 0.000 1.114 98 I CA 0.308 61.453 61.300 -0.258 0.000 1.418 98 I CB 0.342 38.148 38.000 -0.324 0.000 1.394 98 I HN 0.825 nan 8.210 nan 0.000 0.552 99 D N 5.495 125.686 120.400 -0.348 0.000 2.686 99 D HA 0.267 4.907 4.640 0.000 0.000 0.249 99 D C -1.114 175.002 176.300 -0.306 0.000 1.260 99 D CA -0.436 53.386 54.000 -0.297 0.000 0.910 99 D CB 0.800 41.542 40.800 -0.097 0.000 1.323 99 D HN 0.170 nan 8.370 nan 0.000 0.561 100 Y N 2.562 122.885 120.300 0.038 0.000 2.644 100 Y HA 0.353 4.903 4.550 0.000 0.000 0.354 100 Y C 1.397 177.334 175.900 0.062 0.000 1.166 100 Y CA -0.603 57.523 58.100 0.044 0.000 1.591 100 Y CB 0.537 39.013 38.460 0.027 0.000 1.346 100 Y HN 0.458 nan 8.280 nan 0.000 0.497 101 G N 3.162 112.071 108.800 0.183 0.000 2.298 101 G HA2 0.081 4.041 3.960 0.000 0.000 0.263 101 G HA3 0.081 4.041 3.960 0.000 0.000 0.263 101 G C -0.174 174.848 174.900 0.203 0.000 1.229 101 G CA -0.592 44.612 45.100 0.174 0.000 0.976 101 G HN 0.673 nan 8.290 nan 0.000 0.459 102 E N 2.442 122.729 120.200 0.144 0.000 2.167 102 E HA 0.493 4.843 4.350 0.000 0.000 0.284 102 E C -0.557 176.110 176.600 0.112 0.000 1.016 102 E CA -0.854 55.591 56.400 0.076 0.000 0.817 102 E CB 0.545 30.264 29.700 0.032 0.000 1.080 102 E HN 0.591 nan 8.360 nan 0.000 0.397 103 Y N 2.207 122.525 120.300 0.030 0.000 2.698 103 Y HA 0.649 5.199 4.550 0.000 0.000 0.332 103 Y C -1.003 174.907 175.900 0.017 0.000 1.119 103 Y CA -1.431 56.683 58.100 0.023 0.000 1.109 103 Y CB 1.275 39.749 38.460 0.023 0.000 1.308 103 Y HN 0.304 nan 8.280 nan 0.000 0.499 104 M N 1.659 121.265 119.600 0.010 0.000 2.591 104 M HA 0.277 4.758 4.480 0.000 0.000 0.306 104 M C -1.282 175.084 176.300 0.111 0.000 1.190 104 M CA -0.702 54.556 55.300 -0.069 0.000 0.889 104 M CB 2.376 34.969 32.600 -0.012 0.000 1.728 104 M HN 0.968 nan 8.290 nan 0.000 0.458 105 D N 1.725 122.155 120.400 0.050 0.000 2.733 105 D HA 0.110 4.751 4.640 0.000 0.000 0.239 105 D C 0.159 176.491 176.300 0.054 0.000 1.225 105 D CA -0.176 53.884 54.000 0.100 0.000 1.168 105 D CB -0.346 40.508 40.800 0.091 0.000 1.110 105 D HN 0.571 nan 8.370 nan 0.000 0.440 106 K N 0.071 120.492 120.400 0.035 0.000 3.477 106 K HA -0.072 4.248 4.320 0.000 0.000 0.279 106 K C -0.492 176.111 176.600 0.004 0.000 0.686 106 K CA 0.184 56.481 56.287 0.017 0.000 0.960 106 K CB -1.305 31.203 32.500 0.013 0.000 1.008 106 K HN 0.226 nan 8.250 nan 0.000 0.368 107 N N 0.554 119.256 118.700 0.004 0.000 2.725 107 N HA -0.234 4.507 4.740 0.000 0.000 0.249 107 N C -1.260 174.237 175.510 -0.023 0.000 1.103 107 N CA 1.569 54.615 53.050 -0.007 0.000 0.707 107 N CB -1.403 37.083 38.487 -0.003 0.000 1.043 107 N HN 0.944 nan 8.380 nan 0.000 0.553 108 N N -1.453 117.226 118.700 -0.035 0.000 2.342 108 N HA 0.488 5.228 4.740 0.000 0.000 0.293 108 N C -0.385 175.053 175.510 -0.119 0.000 1.026 108 N CA -0.799 52.215 53.050 -0.059 0.000 0.857 108 N CB 1.620 40.081 38.487 -0.042 0.000 1.256 108 N HN 0.011 nan 8.380 nan 0.000 0.484 109 V N 1.371 121.208 119.914 -0.127 0.000 2.508 109 V HA 0.602 4.722 4.120 0.000 0.000 0.281 109 V C 0.109 176.052 176.094 -0.253 0.000 1.041 109 V CA -0.362 61.826 62.300 -0.187 0.000 1.016 109 V CB 0.153 31.901 31.823 -0.124 0.000 0.984 109 V HN 0.649 nan 8.190 nan 0.000 0.478 110 R N 3.798 124.014 120.500 -0.473 0.000 3.236 110 R HA 0.698 5.039 4.340 0.000 0.000 0.234 110 R C -0.457 175.567 176.300 -0.460 0.000 1.541 110 R CA -0.976 54.845 56.100 -0.465 0.000 1.038 110 R CB 1.254 31.161 30.300 -0.654 0.000 1.587 110 R HN 0.995 nan 8.270 nan 0.000 0.515 111 R N 0.190 120.581 120.500 -0.182 0.000 2.604 111 R HA 0.426 4.766 4.340 0.000 0.000 0.281 111 R C -1.391 175.127 176.300 0.364 0.000 1.020 111 R CA -0.505 55.660 56.100 0.109 0.000 0.899 111 R CB 1.779 32.123 30.300 0.074 0.000 1.205 111 R HN 0.423 nan 8.270 nan 0.000 0.450 112 Q N 2.293 122.303 119.800 0.350 0.000 2.309 112 Q HA 0.508 4.848 4.340 0.000 0.000 0.270 112 Q C -1.061 175.045 176.000 0.176 0.000 1.023 112 Q CA -0.813 55.128 55.803 0.230 0.000 0.758 112 Q CB 2.457 31.272 28.738 0.128 0.000 1.247 112 Q HN 0.779 nan 8.270 nan 0.000 0.455 113 A N 2.311 125.228 122.820 0.162 0.000 2.366 113 A HA 0.558 4.878 4.320 0.000 0.000 0.272 113 A C -0.180 177.447 177.584 0.071 0.000 1.135 113 A CA 0.032 52.157 52.037 0.146 0.000 0.804 113 A CB 1.037 20.160 19.000 0.204 0.000 1.064 113 A HN 0.531 nan 8.150 nan 0.000 0.499 114 T N 0.860 115.424 114.554 0.016 0.000 2.907 114 T HA 0.581 4.931 4.350 0.000 0.000 0.292 114 T C -0.480 174.189 174.700 -0.052 0.000 1.043 114 T CA -0.245 61.847 62.100 -0.012 0.000 1.003 114 T CB 1.197 70.064 68.868 -0.002 0.000 1.084 114 T HN 0.522 nan 8.240 nan 0.000 0.483 115 T N 4.355 118.871 114.554 -0.064 0.000 2.770 115 T HA 0.499 4.850 4.350 0.000 0.000 0.297 115 T C -0.126 174.526 174.700 -0.080 0.000 0.997 115 T CA -0.280 61.762 62.100 -0.097 0.000 0.949 115 T CB -0.200 68.581 68.868 -0.144 0.000 0.941 115 T HN 0.438 nan 8.240 nan 0.000 0.457 116 I N 4.553 125.102 120.570 -0.036 0.000 2.304 116 I HA 0.410 4.580 4.170 0.000 0.000 0.291 116 I C 0.011 176.147 176.117 0.032 0.000 1.018 116 I CA -0.553 60.771 61.300 0.040 0.000 1.260 116 I CB 1.009 39.077 38.000 0.114 0.000 1.390 116 I HN 0.463 nan 8.210 nan 0.000 0.475 117 I N 5.787 126.380 120.570 0.037 0.000 2.331 117 I HA 0.311 4.482 4.170 0.000 0.000 0.292 117 I C 1.061 177.222 176.117 0.073 0.000 0.998 117 I CA 0.032 61.353 61.300 0.036 0.000 1.267 117 I CB 1.819 39.833 38.000 0.025 0.000 1.386 117 I HN 0.728 nan 8.210 nan 0.000 0.476 118 A N 4.789 127.649 122.820 0.067 0.000 2.147 118 A HA 0.161 4.481 4.320 0.000 0.000 0.211 118 A C 0.127 177.760 177.584 0.081 0.000 1.160 118 A CA 0.517 52.599 52.037 0.075 0.000 0.781 118 A CB -0.034 19.008 19.000 0.070 0.000 0.842 118 A HN 0.776 nan 8.150 nan 0.000 0.475 119 D N -2.022 118.429 120.400 0.085 0.000 2.766 119 D HA 0.277 4.917 4.640 0.000 0.000 0.244 119 D C -1.711 174.653 176.300 0.106 0.000 1.198 119 D CA -0.463 53.596 54.000 0.098 0.000 0.739 119 D CB 0.484 41.356 40.800 0.120 0.000 1.379 119 D HN 0.316 nan 8.370 nan 0.000 0.437 120 N N 1.460 120.223 118.700 0.105 0.000 2.329 120 N HA 0.698 5.438 4.740 0.000 0.000 0.282 120 N C -1.094 174.472 175.510 0.094 0.000 1.198 120 N CA -0.784 52.327 53.050 0.101 0.000 0.790 120 N CB 2.306 40.814 38.487 0.034 0.000 1.579 120 N HN 0.245 nan 8.380 nan 0.000 0.475 121 I N 1.793 122.420 120.570 0.096 0.000 2.533 121 I HA 0.387 4.558 4.170 0.000 0.000 0.290 121 I C -0.610 175.349 176.117 -0.264 0.000 1.056 121 I CA -0.794 60.517 61.300 0.018 0.000 1.057 121 I CB 1.988 40.081 38.000 0.156 0.000 1.240 121 I HN 0.343 nan 8.210 nan 0.000 0.423 122 I N 5.272 125.675 120.570 -0.279 0.000 2.532 122 I HA 0.350 4.520 4.170 0.000 0.000 0.292 122 I C -0.325 175.552 176.117 -0.400 0.000 1.014 122 I CA -0.167 60.879 61.300 -0.423 0.000 1.340 122 I CB 0.637 38.521 38.000 -0.193 0.000 1.422 122 I HN 0.290 nan 8.210 nan 0.000 0.528 123 F N 0.000 119.965 119.950 0.025 0.000 2.286 123 F HA 0.000 4.527 4.527 0.000 0.000 0.279 123 F CA 0.000 58.009 58.000 0.015 0.000 1.383 123 F CB 0.000 39.014 39.000 0.024 0.000 1.145 123 F HN 0.000 nan 8.300 nan 0.000 0.574