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 1xed_1_A DATA FIRST_RESID 2 DATA SEQUENCE SPIFGPEEVN SVEGNSVSIT cYYPPTSVNR HTRKYWcRQX XXXXcITLIS DATA SEQUENCE SEGYVSSKYA GRANLTNFPE NGTFVVNIAQ LSQDDSGRYK cGLGINSRGL DATA SEQUENCE SFDVSLEVLE HHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.712 174.600 0.187 0.000 1.055 2 S CA 0.000 58.314 58.200 0.191 0.000 1.107 2 S CB 0.000 63.329 63.200 0.215 0.000 0.593 3 P HA 0.083 nan 4.420 nan 0.000 0.215 3 P C 0.178 177.596 177.300 0.197 0.000 1.153 3 P CA 0.795 63.987 63.100 0.154 0.000 0.853 3 P CB 0.156 31.940 31.700 0.141 0.000 0.788 4 I N -1.137 119.579 120.570 0.243 0.000 2.532 4 I HA 0.255 4.425 4.170 0.001 0.000 0.292 4 I C -0.158 176.099 176.117 0.234 0.000 1.014 4 I CA -0.779 60.683 61.300 0.270 0.000 1.340 4 I CB 0.653 38.828 38.000 0.292 0.000 1.422 4 I HN -0.174 nan 8.210 nan 0.000 0.528 5 F N 3.819 123.714 119.950 -0.092 0.000 2.565 5 F HA 0.811 5.339 4.527 0.001 0.000 0.313 5 F C -0.074 175.376 175.800 -0.584 0.000 1.091 5 F CA -0.243 57.485 58.000 -0.454 0.000 0.915 5 F CB 1.924 40.752 39.000 -0.287 0.000 1.208 5 F HN 0.500 nan 8.300 nan 0.000 0.453 6 G N 3.107 110.590 108.800 -2.195 0.000 2.650 6 G HA2 0.511 4.471 3.960 0.001 0.000 0.310 6 G HA3 0.511 4.471 3.960 0.001 0.000 0.310 6 G C -3.347 170.824 174.900 -1.216 0.000 1.270 6 G CA -1.076 43.203 45.100 -1.369 0.000 0.810 6 G HN 0.371 nan 8.290 nan 0.000 0.493 7 P HA 0.273 nan 4.420 nan 0.000 0.286 7 P C 0.362 177.793 177.300 0.219 0.000 1.321 7 P CA -0.200 62.835 63.100 -0.109 0.000 0.790 7 P CB 1.753 33.422 31.700 -0.051 0.000 0.897 8 E N 3.208 123.572 120.200 0.273 0.000 2.118 8 E HA -0.163 4.188 4.350 0.001 0.000 0.195 8 E C -0.232 176.457 176.600 0.147 0.000 0.992 8 E CA 1.131 57.701 56.400 0.284 0.000 0.804 8 E CB 0.363 30.194 29.700 0.218 0.000 0.741 8 E HN 0.543 nan 8.360 nan 0.000 0.458 9 E N -0.332 119.937 120.200 0.116 0.000 2.308 9 E HA 0.423 4.773 4.350 0.001 0.000 0.275 9 E C -1.587 175.057 176.600 0.072 0.000 0.890 9 E CA -0.705 55.749 56.400 0.090 0.000 0.754 9 E CB 2.830 32.571 29.700 0.068 0.000 1.207 9 E HN -0.112 nan 8.360 nan 0.000 0.426 10 V N 2.303 122.261 119.914 0.073 0.000 2.577 10 V HA 0.361 4.482 4.120 0.001 0.000 0.303 10 V C -0.916 175.202 176.094 0.042 0.000 1.042 10 V CA -0.951 61.375 62.300 0.044 0.000 0.872 10 V CB 1.731 33.573 31.823 0.032 0.000 0.998 10 V HN 0.649 nan 8.190 nan 0.000 0.423 11 N N 2.226 120.941 118.700 0.025 0.000 2.314 11 N HA 0.801 5.542 4.740 0.001 0.000 0.304 11 N C -0.743 174.771 175.510 0.007 0.000 1.073 11 N CA -0.414 52.650 53.050 0.023 0.000 0.822 11 N CB 2.189 40.689 38.487 0.022 0.000 1.280 11 N HN 0.653 nan 8.380 nan 0.000 0.489 12 S N 0.314 116.018 115.700 0.007 0.000 2.705 12 S HA 0.667 5.138 4.470 0.001 0.000 0.280 12 S C -1.577 173.017 174.600 -0.009 0.000 1.174 12 S CA -0.590 57.606 58.200 -0.006 0.000 0.823 12 S CB 1.035 64.230 63.200 -0.009 0.000 1.162 12 S HN 0.177 nan 8.310 nan 0.000 0.487 13 V N 1.985 121.886 119.914 -0.021 0.000 2.715 13 V HA 0.457 4.578 4.120 0.001 0.000 0.310 13 V C -0.458 175.636 176.094 0.000 0.000 1.054 13 V CA -0.880 61.398 62.300 -0.037 0.000 0.928 13 V CB 1.677 33.439 31.823 -0.103 0.000 1.007 13 V HN 0.928 nan 8.190 nan 0.000 0.437 14 E N 2.439 122.656 120.200 0.028 0.000 2.585 14 E HA 0.326 4.676 4.350 0.001 0.000 0.252 14 E C 1.122 177.795 176.600 0.122 0.000 0.981 14 E CA 1.030 57.472 56.400 0.071 0.000 0.943 14 E CB 0.225 29.975 29.700 0.082 0.000 0.923 14 E HN 1.084 nan 8.360 nan 0.000 0.486 15 G N 3.143 111.992 108.800 0.081 0.000 2.284 15 G HA2 -0.223 3.737 3.960 0.001 0.000 0.216 15 G HA3 -0.223 3.737 3.960 0.001 0.000 0.216 15 G C 0.418 175.349 174.900 0.052 0.000 1.009 15 G CA -0.340 44.811 45.100 0.086 0.000 0.625 15 G HN 0.465 nan 8.290 nan 0.000 0.501 16 N N 0.692 119.412 118.700 0.034 0.000 2.285 16 N HA 0.598 5.338 4.740 0.001 0.000 0.262 16 N C 0.059 175.559 175.510 -0.016 0.000 1.299 16 N CA 0.587 53.640 53.050 0.006 0.000 0.930 16 N CB 0.662 39.143 38.487 -0.009 0.000 1.157 16 N HN 0.268 nan 8.380 nan 0.000 0.532 17 S N -0.697 114.984 115.700 -0.032 0.000 2.536 17 S HA 0.632 5.103 4.470 0.001 0.000 0.298 17 S C -1.036 173.523 174.600 -0.068 0.000 1.083 17 S CA -0.662 57.504 58.200 -0.057 0.000 0.995 17 S CB 1.882 65.049 63.200 -0.055 0.000 1.058 17 S HN 0.259 nan 8.310 nan 0.000 0.488 18 V N 2.233 122.088 119.914 -0.099 0.000 2.925 18 V HA 0.768 4.888 4.120 0.001 0.000 0.311 18 V C -1.053 174.946 176.094 -0.157 0.000 1.104 18 V CA -0.289 61.945 62.300 -0.110 0.000 0.954 18 V CB 2.469 34.230 31.823 -0.104 0.000 1.022 18 V HN 0.883 nan 8.190 nan 0.000 0.427 19 S N 5.854 121.465 115.700 -0.150 0.000 2.513 19 S HA 0.762 5.232 4.470 0.001 0.000 0.299 19 S C -0.895 173.581 174.600 -0.207 0.000 1.087 19 S CA -0.404 57.687 58.200 -0.180 0.000 1.012 19 S CB 1.553 64.678 63.200 -0.126 0.000 1.044 19 S HN 0.569 nan 8.310 nan 0.000 0.485 20 I N 2.085 122.480 120.570 -0.293 0.000 2.447 20 I HA 0.337 4.507 4.170 0.001 0.000 0.287 20 I C -0.466 175.462 176.117 -0.314 0.000 1.023 20 I CA -0.289 60.825 61.300 -0.309 0.000 1.083 20 I CB 2.160 39.868 38.000 -0.488 0.000 1.245 20 I HN 0.434 nan 8.210 nan 0.000 0.434 21 T N 4.696 119.101 114.554 -0.248 0.000 2.758 21 T HA 0.405 4.756 4.350 0.001 0.000 0.285 21 T C -0.628 173.871 174.700 -0.336 0.000 0.981 21 T CA -0.310 61.610 62.100 -0.300 0.000 0.965 21 T CB 0.782 69.527 68.868 -0.205 0.000 0.927 21 T HN 0.492 nan 8.240 nan 0.000 0.448 22 c N 3.651 121.913 118.600 -0.565 0.000 2.417 22 c HA 0.651 5.221 4.570 0.001 0.000 0.324 22 c C -0.717 173.174 174.090 -0.331 0.000 1.240 22 c CA -1.047 55.013 56.329 -0.448 0.000 1.632 22 c CB -0.166 41.969 42.510 -0.624 0.000 2.241 22 c HN 0.818 nan 8.230 nan 0.000 0.499 23 Y N 2.210 122.449 120.300 -0.100 0.000 2.387 23 Y HA 0.641 5.192 4.550 0.001 0.000 0.336 23 Y C 0.102 176.079 175.900 0.129 0.000 1.067 23 Y CA -0.475 57.612 58.100 -0.021 0.000 1.114 23 Y CB 0.810 39.285 38.460 0.024 0.000 1.208 23 Y HN 0.736 nan 8.280 nan 0.000 0.458 24 Y N -0.416 120.025 120.300 0.234 0.000 2.588 24 Y HA 0.738 5.288 4.550 0.000 0.000 0.343 24 Y C -3.339 172.644 175.900 0.138 0.000 1.065 24 Y CA -4.048 54.163 58.100 0.184 0.000 1.038 24 Y CB 0.775 39.346 38.460 0.184 0.000 1.297 24 Y HN 0.304 nan 8.280 nan 0.000 0.467 25 P HA 0.114 nan 4.420 nan 0.000 0.260 25 P C -2.470 174.970 177.300 0.233 0.000 1.185 25 P CA -0.586 62.632 63.100 0.196 0.000 0.763 25 P CB 0.304 32.105 31.700 0.169 0.000 0.776 26 P HA 0.019 nan 4.420 nan 0.000 0.238 26 P C -0.182 177.175 177.300 0.096 0.000 1.714 26 P CA 0.329 63.478 63.100 0.082 0.000 0.908 26 P CB -0.483 31.216 31.700 -0.002 0.000 1.893 27 T N -4.643 109.985 114.554 0.122 0.000 2.929 27 T HA 0.280 4.630 4.350 0.001 0.000 0.284 27 T C 1.431 176.151 174.700 0.034 0.000 1.014 27 T CA -0.467 61.675 62.100 0.071 0.000 1.051 27 T CB 1.574 70.484 68.868 0.069 0.000 1.028 27 T HN -0.114 nan 8.240 nan 0.000 0.485 28 S N 1.235 116.947 115.700 0.019 0.000 2.401 28 S HA -0.212 4.258 4.470 0.001 0.000 0.236 28 S C 2.035 176.619 174.600 -0.025 0.000 1.058 28 S CA 2.320 60.519 58.200 -0.002 0.000 1.151 28 S CB -1.053 62.210 63.200 0.105 0.000 1.049 28 S HN 0.654 nan 8.310 nan 0.000 0.432 29 V N 3.233 123.167 119.914 0.033 0.000 2.250 29 V HA -0.282 3.838 4.120 0.001 0.000 0.250 29 V C 2.477 178.545 176.094 -0.043 0.000 1.060 29 V CA 2.375 64.690 62.300 0.025 0.000 1.030 29 V CB -1.155 30.683 31.823 0.026 0.000 0.643 29 V HN 0.520 nan 8.190 nan 0.000 0.445 30 N N 0.199 118.865 118.700 -0.057 0.000 2.043 30 N HA -0.181 4.559 4.740 0.001 0.000 0.193 30 N C 2.019 177.343 175.510 -0.310 0.000 1.037 30 N CA 1.740 54.691 53.050 -0.164 0.000 0.851 30 N CB -0.414 38.076 38.487 0.004 0.000 1.027 30 N HN 0.481 nan 8.380 nan 0.000 0.422 31 R N -0.058 120.337 120.500 -0.175 0.000 2.139 31 R HA -0.107 4.233 4.340 0.001 0.000 0.243 31 R C 1.228 177.281 176.300 -0.411 0.000 1.145 31 R CA 1.191 57.140 56.100 -0.251 0.000 0.976 31 R CB -0.137 29.935 30.300 -0.380 0.000 0.866 31 R HN 0.488 nan 8.270 nan 0.000 0.449 32 H N -1.938 117.107 119.070 -0.043 0.000 2.740 32 H HA 0.116 4.673 4.556 0.001 0.000 0.265 32 H C 0.477 175.756 175.328 -0.081 0.000 0.978 32 H CA 0.108 56.127 56.048 -0.049 0.000 1.198 32 H CB 0.316 30.066 29.762 -0.020 0.000 1.467 32 H HN -0.019 nan 8.280 nan 0.000 0.511 33 T N 1.228 115.753 114.554 -0.048 0.000 2.898 33 T HA 0.107 4.457 4.350 0.001 0.000 0.301 33 T C 0.550 175.178 174.700 -0.121 0.000 1.049 33 T CA -0.590 61.470 62.100 -0.066 0.000 1.095 33 T CB 0.921 69.740 68.868 -0.082 0.000 0.976 33 T HN 0.258 nan 8.240 nan 0.000 0.539 34 R N 2.740 123.201 120.500 -0.064 0.000 2.537 34 R HA 0.035 4.375 4.340 0.001 0.000 0.281 34 R C -0.363 175.859 176.300 -0.130 0.000 0.988 34 R CA 0.153 56.219 56.100 -0.057 0.000 1.077 34 R CB 0.216 30.530 30.300 0.022 0.000 0.932 34 R HN 0.407 nan 8.270 nan 0.000 0.409 35 K N 4.857 125.108 120.400 -0.248 0.000 2.182 35 K HA 0.246 4.566 4.320 0.001 0.000 0.262 35 K C -0.926 175.572 176.600 -0.169 0.000 0.957 35 K CA -0.540 55.405 56.287 -0.571 0.000 0.842 35 K CB 1.480 33.290 32.500 -1.149 0.000 1.099 35 K HN 0.540 nan 8.250 nan 0.000 0.438 36 Y N -1.406 118.871 120.300 -0.039 0.000 2.615 36 Y HA 0.640 5.190 4.550 0.001 0.000 0.341 36 Y C -1.388 174.795 175.900 0.472 0.000 1.089 36 Y CA -1.449 56.772 58.100 0.201 0.000 1.049 36 Y CB 1.667 40.202 38.460 0.124 0.000 1.296 36 Y HN 0.635 nan 8.280 nan 0.000 0.470 37 W N 4.695 126.277 121.300 0.470 0.000 2.647 37 W HA 0.641 5.302 4.660 0.001 0.000 0.328 37 W C -1.828 174.934 176.519 0.405 0.000 1.018 37 W CA -1.344 56.247 57.345 0.410 0.000 1.245 37 W CB 1.790 31.460 29.460 0.350 0.000 1.356 37 W HN 1.132 nan 8.180 nan 0.000 0.443 38 c N 4.029 122.610 118.600 -0.033 0.000 2.971 38 c HA 0.794 5.365 4.570 0.001 0.000 0.310 38 c C -0.489 173.390 174.090 -0.352 0.000 1.285 38 c CA -1.080 55.170 56.329 -0.131 0.000 1.593 38 c CB 1.967 44.467 42.510 -0.017 0.000 2.076 38 c HN 0.820 nan 8.230 nan 0.000 0.472 39 R N 1.293 121.580 120.500 -0.354 0.000 2.294 39 R HA 0.435 4.776 4.340 0.001 0.000 0.319 39 R C 0.210 176.279 176.300 -0.385 0.000 0.984 39 R CA -0.120 55.621 56.100 -0.599 0.000 0.861 39 R CB 0.843 30.784 30.300 -0.598 0.000 1.104 39 R HN 0.912 nan 8.270 nan 0.000 0.451 47 I N 4.999 125.482 120.570 -0.144 0.000 2.315 47 I HA 0.245 4.415 4.170 0.001 0.000 0.291 47 I C 0.894 176.955 176.117 -0.094 0.000 1.006 47 I CA 0.220 61.446 61.300 -0.123 0.000 1.265 47 I CB 1.766 39.702 38.000 -0.107 0.000 1.387 47 I HN 0.593 nan 8.210 nan 0.000 0.475 48 T N 7.376 121.887 114.554 -0.073 0.000 2.871 48 T HA 0.104 4.454 4.350 0.001 0.000 0.296 48 T C 1.280 176.085 174.700 0.174 0.000 0.998 48 T CA 0.177 62.303 62.100 0.043 0.000 1.162 48 T CB 0.659 69.517 68.868 -0.017 0.000 0.947 48 T HN 0.437 nan 8.240 nan 0.000 0.536 49 L N 3.092 124.417 121.223 0.170 0.000 2.425 49 L HA 0.538 4.879 4.340 0.001 0.000 0.215 49 L C 0.696 177.680 176.870 0.190 0.000 1.065 49 L CA 0.332 55.181 54.840 0.015 0.000 0.842 49 L CB 0.305 42.199 42.059 -0.275 0.000 1.033 49 L HN 0.554 nan 8.230 nan 0.000 0.474 50 I N -0.487 120.322 120.570 0.397 0.000 2.785 50 I HA 0.280 4.450 4.170 0.001 0.000 0.293 50 I C -1.151 175.207 176.117 0.402 0.000 1.446 50 I CA -0.240 61.278 61.300 0.363 0.000 1.028 50 I CB 2.137 40.366 38.000 0.382 0.000 1.349 50 I HN 0.019 nan 8.210 nan 0.000 0.438 51 S N 2.783 118.678 115.700 0.325 0.000 2.661 51 S HA 0.449 4.919 4.470 0.001 0.000 0.285 51 S C 0.427 175.112 174.600 0.141 0.000 1.138 51 S CA 0.044 58.398 58.200 0.255 0.000 0.855 51 S CB 1.592 64.944 63.200 0.254 0.000 1.136 51 S HN 0.787 nan 8.310 nan 0.000 0.484 52 S N -0.494 115.240 115.700 0.056 0.000 2.603 52 S HA 0.106 4.576 4.470 0.001 0.000 0.220 52 S C 0.245 174.856 174.600 0.019 0.000 0.967 52 S CA 0.026 58.226 58.200 -0.000 0.000 0.920 52 S CB -0.414 62.733 63.200 -0.089 0.000 0.773 52 S HN 0.672 nan 8.310 nan 0.000 0.529 53 E N 1.323 121.556 120.200 0.054 0.000 2.336 53 E HA 0.313 4.664 4.350 0.001 0.000 0.214 53 E C 1.037 177.684 176.600 0.078 0.000 1.144 53 E CA 0.135 56.566 56.400 0.052 0.000 1.294 53 E CB -0.218 29.508 29.700 0.043 0.000 1.263 53 E HN 0.621 nan 8.360 nan 0.000 0.439 54 G N 1.335 110.182 108.800 0.079 0.000 2.148 54 G HA2 -0.336 3.625 3.960 0.001 0.000 0.254 54 G HA3 -0.336 3.625 3.960 0.001 0.000 0.254 54 G C -0.195 174.780 174.900 0.126 0.000 0.981 54 G CA 0.390 45.538 45.100 0.079 0.000 0.670 54 G HN 0.399 nan 8.290 nan 0.000 0.528 55 Y N 0.316 120.639 120.300 0.038 0.000 2.360 55 Y HA 0.607 5.157 4.550 0.000 0.000 0.337 55 Y C -0.335 175.609 175.900 0.073 0.000 1.039 55 Y CA -1.138 56.989 58.100 0.045 0.000 1.109 55 Y CB 2.031 40.513 38.460 0.036 0.000 1.201 55 Y HN 0.336 nan 8.280 nan 0.000 0.458 56 V N 5.815 125.256 119.914 -0.788 0.000 2.567 56 V HA 0.263 4.384 4.120 0.001 0.000 0.298 56 V C -0.444 175.209 176.094 -0.734 0.000 1.047 56 V CA -0.923 61.059 62.300 -0.530 0.000 0.880 56 V CB 1.291 33.012 31.823 -0.169 0.000 1.009 56 V HN 0.920 nan 8.190 nan 0.000 0.429 57 S N 2.842 118.179 115.700 -0.605 0.000 2.576 57 S HA 0.097 4.567 4.470 0.001 0.000 0.272 57 S C 1.534 176.076 174.600 -0.096 0.000 1.352 57 S CA 0.205 58.232 58.200 -0.289 0.000 1.021 57 S CB 1.116 64.263 63.200 -0.088 0.000 0.887 57 S HN 1.219 nan 8.310 nan 0.000 0.542 58 S N 1.372 117.054 115.700 -0.029 0.000 2.399 58 S HA -0.200 4.270 4.470 0.001 0.000 0.231 58 S C 1.657 176.297 174.600 0.066 0.000 1.022 58 S CA 1.102 59.312 58.200 0.016 0.000 0.983 58 S CB -0.602 62.612 63.200 0.025 0.000 0.803 58 S HN 0.863 nan 8.310 nan 0.000 0.480 59 K N 0.358 120.811 120.400 0.087 0.000 2.148 59 K HA -0.058 4.262 4.320 0.001 0.000 0.204 59 K C 1.564 178.374 176.600 0.350 0.000 1.050 59 K CA 1.190 57.578 56.287 0.169 0.000 0.942 59 K CB -0.221 32.361 32.500 0.137 0.000 0.724 59 K HN 0.635 nan 8.250 nan 0.000 0.446 60 Y N 0.170 120.494 120.300 0.039 0.000 2.509 60 Y HA 0.249 4.799 4.550 0.001 0.000 0.270 60 Y C 0.781 176.682 175.900 0.001 0.000 1.103 60 Y CA -0.576 57.547 58.100 0.038 0.000 1.278 60 Y CB 0.507 39.008 38.460 0.069 0.000 1.087 60 Y HN 0.038 nan 8.280 nan 0.000 0.542 61 A N 1.051 123.948 122.820 0.128 0.000 2.572 61 A HA 0.226 4.546 4.320 0.001 0.000 0.256 61 A C 1.547 179.148 177.584 0.029 0.000 1.041 61 A CA 1.242 53.305 52.037 0.043 0.000 0.790 61 A CB -1.117 17.890 19.000 0.011 0.000 0.947 61 A HN 0.845 nan 8.150 nan 0.000 0.518 62 G N 2.588 111.393 108.800 0.009 0.000 2.267 62 G HA2 -0.369 3.592 3.960 0.001 0.000 0.257 62 G HA3 -0.369 3.592 3.960 0.001 0.000 0.257 62 G C 0.910 175.796 174.900 -0.024 0.000 0.998 62 G CA 0.868 45.965 45.100 -0.006 0.000 0.620 62 G HN 1.559 nan 8.290 nan 0.000 0.529 63 R N -0.186 120.291 120.500 -0.038 0.000 2.432 63 R HA 0.783 5.123 4.340 0.001 0.000 0.260 63 R C 0.643 176.832 176.300 -0.184 0.000 0.935 63 R CA 0.815 56.861 56.100 -0.089 0.000 1.080 63 R CB 0.487 30.742 30.300 -0.075 0.000 1.155 63 R HN 1.292 nan 8.270 nan 0.000 0.531 64 A N 0.641 123.365 122.820 -0.161 0.000 2.581 64 A HA 0.624 4.944 4.320 0.001 0.000 0.290 64 A C -1.808 175.722 177.584 -0.090 0.000 1.119 64 A CA -0.841 51.071 52.037 -0.209 0.000 0.670 64 A CB 1.807 20.546 19.000 -0.434 0.000 1.280 64 A HN 0.184 nan 8.150 nan 0.000 0.425 65 N N -0.869 117.779 118.700 -0.087 0.000 2.591 65 N HA 0.645 5.386 4.740 0.001 0.000 0.263 65 N C -2.113 173.382 175.510 -0.024 0.000 1.308 65 N CA -0.384 52.644 53.050 -0.036 0.000 0.837 65 N CB 1.783 40.246 38.487 -0.040 0.000 1.548 65 N HN 0.929 nan 8.380 nan 0.000 0.493 66 L N 1.347 122.580 121.223 0.017 0.000 2.439 66 L HA 0.670 5.011 4.340 0.001 0.000 0.270 66 L C -1.307 175.578 176.870 0.025 0.000 0.972 66 L CA -0.227 54.648 54.840 0.059 0.000 0.836 66 L CB 1.831 43.971 42.059 0.136 0.000 1.255 66 L HN 0.585 nan 8.230 nan 0.000 0.404 67 T N 3.713 118.276 114.554 0.015 0.000 2.848 67 T HA 0.320 4.671 4.350 0.001 0.000 0.285 67 T C -0.776 173.825 174.700 -0.164 0.000 0.995 67 T CA -0.499 61.521 62.100 -0.133 0.000 0.970 67 T CB 1.494 70.241 68.868 -0.201 0.000 0.976 67 T HN 0.605 nan 8.240 nan 0.000 0.441 68 N N 2.172 120.708 118.700 -0.273 0.000 2.430 68 N HA 0.440 5.181 4.740 0.001 0.000 0.292 68 N C -1.380 173.885 175.510 -0.408 0.000 1.051 68 N CA -0.479 52.483 53.050 -0.147 0.000 0.917 68 N CB 0.773 39.217 38.487 -0.071 0.000 1.164 68 N HN 0.436 nan 8.380 nan 0.000 0.484 69 F N 4.181 124.190 119.950 0.099 0.000 2.564 69 F HA 0.363 4.891 4.527 0.001 0.000 0.361 69 F C -1.683 174.131 175.800 0.023 0.000 1.161 69 F CA -1.560 56.459 58.000 0.031 0.000 1.198 69 F CB 1.820 40.805 39.000 -0.026 0.000 1.424 69 F HN 0.471 nan 8.300 nan 0.000 0.517 70 P HA -0.239 nan 4.420 nan 0.000 0.216 70 P C 1.860 179.203 177.300 0.073 0.000 1.157 70 P CA 2.564 65.748 63.100 0.140 0.000 0.880 70 P CB 0.237 31.991 31.700 0.090 0.000 0.791 71 E N -0.144 120.106 120.200 0.084 0.000 2.097 71 E HA -0.303 4.048 4.350 0.001 0.000 0.196 71 E C 1.843 178.449 176.600 0.009 0.000 1.000 71 E CA 2.051 58.480 56.400 0.049 0.000 0.804 71 E CB -2.023 27.713 29.700 0.059 0.000 0.740 71 E HN 0.448 nan 8.360 nan 0.000 0.454 72 N N -1.419 117.280 118.700 -0.001 0.000 2.409 72 N HA 0.090 4.831 4.740 0.001 0.000 0.179 72 N C 1.204 176.620 175.510 -0.156 0.000 1.032 72 N CA 0.703 53.719 53.050 -0.058 0.000 0.898 72 N CB 0.152 38.592 38.487 -0.079 0.000 0.971 72 N HN 0.563 nan 8.380 nan 0.000 0.441 73 G N 1.135 109.768 108.800 -0.278 0.000 2.212 73 G HA2 -0.232 3.728 3.960 0.001 0.000 0.255 73 G HA3 -0.232 3.728 3.960 0.001 0.000 0.255 73 G C -0.100 174.172 174.900 -1.046 0.000 1.062 73 G CA 0.663 45.292 45.100 -0.786 0.000 0.815 73 G HN 0.552 nan 8.290 nan 0.000 0.497 74 T N -2.250 111.972 114.554 -0.553 0.000 2.883 74 T HA 0.869 5.219 4.350 0.001 0.000 0.301 74 T C -0.633 174.204 174.700 0.228 0.000 1.158 74 T CA -0.417 61.492 62.100 -0.319 0.000 1.007 74 T CB 2.669 71.179 68.868 -0.596 0.000 1.186 74 T HN 1.651 nan 8.240 nan 0.000 0.499 75 F N -0.428 119.532 119.950 0.017 0.000 2.591 75 F HA 0.832 5.360 4.527 0.001 0.000 0.309 75 F C -1.791 174.011 175.800 0.003 0.000 1.098 75 F CA -1.455 56.588 58.000 0.071 0.000 0.937 75 F CB 1.210 40.267 39.000 0.095 0.000 1.250 75 F HN 0.509 nan 8.300 nan 0.000 0.447 76 V N 2.923 122.910 119.914 0.122 0.000 2.540 76 V HA 0.644 4.764 4.120 0.001 0.000 0.302 76 V C -0.671 175.390 176.094 -0.056 0.000 1.035 76 V CA -0.961 61.312 62.300 -0.045 0.000 0.873 76 V CB 1.610 33.451 31.823 0.029 0.000 0.992 76 V HN 0.787 nan 8.190 nan 0.000 0.428 77 V N 4.480 124.261 119.914 -0.222 0.000 2.370 77 V HA 0.457 4.578 4.120 0.001 0.000 0.283 77 V C -0.263 175.637 176.094 -0.324 0.000 1.023 77 V CA -0.637 61.480 62.300 -0.305 0.000 0.857 77 V CB 1.512 32.932 31.823 -0.671 0.000 0.985 77 V HN 0.871 nan 8.190 nan 0.000 0.443 78 N N 5.627 124.191 118.700 -0.227 0.000 2.408 78 N HA 0.636 5.376 4.740 0.001 0.000 0.280 78 N C -0.891 174.468 175.510 -0.251 0.000 1.002 78 N CA -0.275 52.652 53.050 -0.204 0.000 0.907 78 N CB 2.549 40.962 38.487 -0.123 0.000 1.161 78 N HN 0.516 nan 8.380 nan 0.000 0.488 79 I N 1.206 121.618 120.570 -0.263 0.000 2.466 79 I HA 0.518 4.688 4.170 0.001 0.000 0.289 79 I C -0.095 175.903 176.117 -0.199 0.000 1.026 79 I CA -0.823 60.295 61.300 -0.303 0.000 1.078 79 I CB 1.888 39.681 38.000 -0.344 0.000 1.249 79 I HN 0.392 nan 8.210 nan 0.000 0.429 80 A N 3.847 126.560 122.820 -0.179 0.000 2.288 80 A HA 0.654 4.975 4.320 0.001 0.000 0.328 80 A C 0.029 177.567 177.584 -0.077 0.000 1.123 80 A CA -0.472 51.502 52.037 -0.106 0.000 0.861 80 A CB 1.145 20.095 19.000 -0.082 0.000 1.272 80 A HN 0.718 nan 8.150 nan 0.000 0.490 81 Q N -0.861 118.916 119.800 -0.038 0.000 2.443 81 Q HA -0.151 4.189 4.340 0.001 0.000 0.337 81 Q C -1.020 174.979 176.000 -0.000 0.000 1.401 81 Q CA 0.485 56.282 55.803 -0.010 0.000 0.943 81 Q CB -1.879 26.855 28.738 -0.006 0.000 1.177 81 Q HN 0.576 nan 8.270 nan 0.000 0.394 82 L N 1.263 122.486 121.223 -0.000 0.000 2.499 82 L HA 0.161 4.501 4.340 0.001 0.000 0.273 82 L C 0.935 177.831 176.870 0.043 0.000 1.195 82 L CA 0.764 55.617 54.840 0.021 0.000 0.882 82 L CB 0.445 42.513 42.059 0.015 0.000 1.133 82 L HN 0.612 nan 8.230 nan 0.000 0.483 83 S N 1.183 116.920 115.700 0.062 0.000 2.759 83 S HA 0.284 4.755 4.470 0.001 0.000 0.310 83 S C 0.438 175.080 174.600 0.069 0.000 1.123 83 S CA -0.652 57.584 58.200 0.061 0.000 0.959 83 S CB 1.529 64.767 63.200 0.063 0.000 1.172 83 S HN 0.666 nan 8.310 nan 0.000 0.539 84 Q N -0.007 119.827 119.800 0.056 0.000 2.291 84 Q HA -0.096 4.244 4.340 0.001 0.000 0.206 84 Q C 0.517 176.560 176.000 0.072 0.000 0.976 84 Q CA 1.667 57.502 55.803 0.054 0.000 0.875 84 Q CB -0.532 28.227 28.738 0.036 0.000 0.927 84 Q HN 0.675 nan 8.270 nan 0.000 0.450 85 D N 1.294 121.744 120.400 0.084 0.000 2.312 85 D HA -0.105 4.535 4.640 0.001 0.000 0.211 85 D C 0.893 177.283 176.300 0.151 0.000 0.964 85 D CA 0.808 54.867 54.000 0.099 0.000 0.877 85 D CB 0.024 40.883 40.800 0.099 0.000 0.924 85 D HN 0.406 nan 8.370 nan 0.000 0.515 86 D N 0.500 121.008 120.400 0.180 0.000 2.323 86 D HA -0.013 4.627 4.640 0.001 0.000 0.209 86 D C 0.377 176.866 176.300 0.315 0.000 0.973 86 D CA 0.279 54.447 54.000 0.280 0.000 0.874 86 D CB 0.229 41.166 40.800 0.229 0.000 0.930 86 D HN -0.053 nan 8.370 nan 0.000 0.521 87 S N 0.270 116.091 115.700 0.201 0.000 2.537 87 S HA 0.431 4.901 4.470 0.001 0.000 0.286 87 S C 0.719 175.438 174.600 0.198 0.000 1.299 87 S CA 0.101 58.412 58.200 0.185 0.000 1.067 87 S CB 1.314 64.579 63.200 0.107 0.000 0.864 87 S HN 0.431 nan 8.310 nan 0.000 0.494 88 G N 2.772 111.719 108.800 0.246 0.000 2.333 88 G HA2 0.279 4.239 3.960 0.001 0.000 0.288 88 G HA3 0.279 4.239 3.960 0.001 0.000 0.288 88 G C -1.910 173.067 174.900 0.129 0.000 1.286 88 G CA -1.097 44.065 45.100 0.104 0.000 0.865 88 G HN 0.553 nan 8.290 nan 0.000 0.506 89 R N -0.283 120.146 120.500 -0.119 0.000 2.393 89 R HA 0.655 4.996 4.340 0.001 0.000 0.310 89 R C -1.303 174.798 176.300 -0.331 0.000 0.968 89 R CA -0.434 55.619 56.100 -0.077 0.000 0.867 89 R CB 1.580 31.823 30.300 -0.095 0.000 1.124 89 R HN 0.526 nan 8.270 nan 0.000 0.450 90 Y N 0.427 120.603 120.300 -0.207 0.000 2.698 90 Y HA 0.499 5.049 4.550 0.001 0.000 0.332 90 Y C -0.098 175.599 175.900 -0.340 0.000 1.119 90 Y CA -1.039 56.788 58.100 -0.454 0.000 1.109 90 Y CB 1.858 39.715 38.460 -1.004 0.000 1.308 90 Y HN 0.212 nan 8.280 nan 0.000 0.499 91 K N 0.854 121.130 120.400 -0.208 0.000 2.523 91 K HA 0.651 4.972 4.320 0.001 0.000 0.257 91 K C -1.798 174.900 176.600 0.164 0.000 0.932 91 K CA -0.735 55.570 56.287 0.029 0.000 0.812 91 K CB 2.237 34.801 32.500 0.107 0.000 1.326 91 K HN 0.803 nan 8.250 nan 0.000 0.433 92 c N -0.146 118.636 118.600 0.302 0.000 2.417 92 c HA 1.006 5.576 4.570 0.001 0.000 0.324 92 c C 0.408 174.558 174.090 0.100 0.000 1.240 92 c CA -0.423 56.126 56.329 0.365 0.000 1.632 92 c CB 0.287 43.028 42.510 0.384 0.000 2.241 92 c HN 0.948 nan 8.230 nan 0.000 0.499 93 G N 2.140 110.726 108.800 -0.357 0.000 2.606 93 G HA2 0.661 4.621 3.960 0.001 0.000 0.300 93 G HA3 0.661 4.621 3.960 0.001 0.000 0.300 93 G C -1.859 172.668 174.900 -0.622 0.000 1.360 93 G CA -0.922 43.882 45.100 -0.494 0.000 0.783 93 G HN 0.890 nan 8.290 nan 0.000 0.484 94 L N 0.289 121.373 121.223 -0.232 0.000 2.342 94 L HA 0.731 5.072 4.340 0.001 0.000 0.271 94 L C 1.109 178.051 176.870 0.119 0.000 1.008 94 L CA 0.015 54.772 54.840 -0.138 0.000 0.818 94 L CB 1.311 43.264 42.059 -0.177 0.000 1.296 94 L HN 1.450 nan 8.230 nan 0.000 0.427 95 G N 2.346 111.210 108.800 0.108 0.000 2.509 95 G HA2 -0.253 3.708 3.960 0.001 0.000 0.259 95 G HA3 -0.253 3.708 3.960 0.001 0.000 0.259 95 G C -0.370 174.630 174.900 0.166 0.000 1.169 95 G CA -0.419 44.753 45.100 0.119 0.000 0.953 95 G HN 0.500 nan 8.290 nan 0.000 0.563 96 I N 1.887 122.498 120.570 0.070 0.000 2.532 96 I HA 0.167 4.337 4.170 0.001 0.000 0.292 96 I C 1.517 177.559 176.117 -0.125 0.000 1.014 96 I CA -0.459 60.804 61.300 -0.062 0.000 1.340 96 I CB 1.458 39.425 38.000 -0.054 0.000 1.422 96 I HN 0.578 nan 8.210 nan 0.000 0.528 97 N N 1.908 120.357 118.700 -0.417 0.000 2.061 97 N HA -0.186 4.554 4.740 0.001 0.000 0.193 97 N C 1.520 176.963 175.510 -0.111 0.000 1.030 97 N CA 1.296 54.067 53.050 -0.465 0.000 0.856 97 N CB -0.111 38.081 38.487 -0.492 0.000 1.023 97 N HN 0.506 nan 8.380 nan 0.000 0.424 98 S N -0.569 115.076 115.700 -0.093 0.000 2.650 98 S HA 0.139 4.610 4.470 0.001 0.000 0.219 98 S C 1.896 176.497 174.600 0.002 0.000 0.960 98 S CA 0.429 58.606 58.200 -0.038 0.000 0.925 98 S CB -0.217 62.953 63.200 -0.050 0.000 0.775 98 S HN 0.459 nan 8.310 nan 0.000 0.525 99 R N 0.384 120.903 120.500 0.030 0.000 2.193 99 R HA 0.345 4.686 4.340 0.001 0.000 0.213 99 R C 2.016 178.359 176.300 0.073 0.000 1.055 99 R CA 1.395 57.526 56.100 0.052 0.000 0.995 99 R CB -1.659 28.683 30.300 0.070 0.000 0.893 99 R HN 0.860 nan 8.270 nan 0.000 0.459 100 G N -0.822 108.036 108.800 0.098 0.000 2.267 100 G HA2 -0.202 3.759 3.960 0.001 0.000 0.257 100 G HA3 -0.202 3.759 3.960 0.001 0.000 0.257 100 G C 0.562 175.540 174.900 0.131 0.000 0.998 100 G CA 0.293 45.454 45.100 0.102 0.000 0.620 100 G HN 0.851 nan 8.290 nan 0.000 0.529 101 L N 3.050 124.357 121.223 0.141 0.000 2.597 101 L HA 0.544 4.884 4.340 0.001 0.000 0.261 101 L C 0.817 177.782 176.870 0.158 0.000 1.389 101 L CA 0.755 55.678 54.840 0.139 0.000 1.203 101 L CB -1.014 41.113 42.059 0.115 0.000 1.401 101 L HN 0.764 nan 8.230 nan 0.000 0.443 102 S N 1.434 117.239 115.700 0.175 0.000 2.880 102 S HA 0.721 5.192 4.470 0.001 0.000 0.308 102 S C -0.911 173.848 174.600 0.266 0.000 1.195 102 S CA -0.827 57.487 58.200 0.190 0.000 0.866 102 S CB 1.525 64.842 63.200 0.194 0.000 1.254 102 S HN 0.207 nan 8.310 nan 0.000 0.571 103 F N 1.143 121.151 119.950 0.097 0.000 2.588 103 F HA 0.484 5.012 4.527 0.001 0.000 0.314 103 F C -1.874 173.974 175.800 0.079 0.000 1.134 103 F CA -0.626 57.425 58.000 0.084 0.000 0.961 103 F CB 1.605 40.647 39.000 0.070 0.000 1.239 103 F HN 0.594 nan 8.300 nan 0.000 0.448 104 D N 5.260 125.282 120.400 -0.631 0.000 2.264 104 D HA 0.438 5.078 4.640 0.001 0.000 0.250 104 D C -0.729 175.380 176.300 -0.320 0.000 1.113 104 D CA 0.046 53.831 54.000 -0.359 0.000 0.871 104 D CB 2.282 42.905 40.800 -0.294 0.000 1.167 104 D HN 0.235 nan 8.370 nan 0.000 0.447 105 V N 1.745 121.671 119.914 0.021 0.000 2.487 105 V HA 0.244 4.365 4.120 0.001 0.000 0.298 105 V C 0.028 176.234 176.094 0.187 0.000 1.028 105 V CA -0.666 61.744 62.300 0.183 0.000 0.860 105 V CB 2.003 34.069 31.823 0.404 0.000 0.991 105 V HN 0.440 nan 8.190 nan 0.000 0.427 106 S N 5.030 120.821 115.700 0.151 0.000 2.429 106 S HA 0.616 5.087 4.470 0.001 0.000 0.302 106 S C -0.601 174.107 174.600 0.179 0.000 1.115 106 S CA -0.323 57.971 58.200 0.156 0.000 1.095 106 S CB 1.034 64.286 63.200 0.085 0.000 0.987 106 S HN 0.547 nan 8.310 nan 0.000 0.474 107 L N 4.483 125.851 121.223 0.242 0.000 2.287 107 L HA 0.577 4.918 4.340 0.001 0.000 0.287 107 L C -0.791 176.176 176.870 0.161 0.000 1.022 107 L CA -0.032 54.919 54.840 0.184 0.000 0.814 107 L CB 0.986 43.138 42.059 0.155 0.000 1.217 107 L HN 0.412 nan 8.230 nan 0.000 0.420 108 E N 4.948 125.210 120.200 0.103 0.000 2.155 108 E HA 0.325 4.676 4.350 0.001 0.000 0.264 108 E C -1.098 175.538 176.600 0.060 0.000 0.886 108 E CA -0.448 56.000 56.400 0.081 0.000 0.752 108 E CB 2.200 31.936 29.700 0.061 0.000 1.133 108 E HN 0.369 nan 8.360 nan 0.000 0.414 109 V N 5.154 125.106 119.914 0.062 0.000 2.284 109 V HA 0.181 4.301 4.120 0.001 0.000 0.260 109 V C 0.614 176.721 176.094 0.023 0.000 1.084 109 V CA -0.501 61.825 62.300 0.043 0.000 0.894 109 V CB -0.106 31.751 31.823 0.057 0.000 1.119 109 V HN 0.504 nan 8.190 nan 0.000 0.484 110 L N 4.610 125.837 121.223 0.008 0.000 2.490 110 L HA 0.172 4.512 4.340 0.001 0.000 0.274 110 L C 1.146 177.991 176.870 -0.041 0.000 1.201 110 L CA 0.032 54.864 54.840 -0.012 0.000 0.869 110 L CB 0.257 42.311 42.059 -0.009 0.000 1.123 110 L HN 0.749 nan 8.230 nan 0.000 0.484 111 E N 2.648 122.799 120.200 -0.081 0.000 2.415 111 E HA -0.041 4.309 4.350 0.001 0.000 0.262 111 E C -0.330 176.164 176.600 -0.177 0.000 1.038 111 E CA -0.522 55.803 56.400 -0.126 0.000 0.921 111 E CB 0.657 30.244 29.700 -0.188 0.000 0.950 111 E HN 0.426 nan 8.360 nan 0.000 0.438 112 H N 3.237 122.196 119.070 -0.185 0.000 2.782 112 H HA 0.119 4.676 4.556 0.001 0.000 0.285 112 H C -0.474 174.724 175.328 -0.216 0.000 1.093 112 H CA -0.479 55.481 56.048 -0.147 0.000 1.410 112 H CB 0.006 29.718 29.762 -0.083 0.000 1.439 112 H HN 0.507 nan 8.280 nan 0.000 0.469 113 H N 4.088 123.253 119.070 0.160 0.000 2.607 113 H HA 0.038 4.594 4.556 0.001 0.000 0.367 113 H C 1.008 176.266 175.328 -0.116 0.000 1.181 113 H CA -0.230 55.803 56.048 -0.025 0.000 1.402 113 H CB 0.752 30.438 29.762 -0.128 0.000 1.474 113 H HN 0.770 nan 8.280 nan 0.000 0.596 114 H N 0.917 120.043 119.070 0.093 0.000 2.801 114 H HA 0.009 4.566 4.556 0.001 0.000 0.377 114 H C -0.458 174.878 175.328 0.013 0.000 1.304 114 H CA -0.059 55.962 56.048 -0.046 0.000 1.451 114 H CB 0.601 30.381 29.762 0.030 0.000 1.474 114 H HN 0.566 nan 8.280 nan 0.000 0.620 115 H N 0.689 119.938 119.070 0.297 0.000 2.452 115 H HA 0.087 4.644 4.556 0.001 0.000 0.240 115 H C -0.070 175.429 175.328 0.285 0.000 1.498 115 H CA -0.287 55.898 56.048 0.227 0.000 1.142 115 H CB -0.872 28.980 29.762 0.150 0.000 1.599 115 H HN 0.579 nan 8.280 nan 0.000 0.527 116 H N 1.755 121.079 119.070 0.424 0.000 2.597 116 H HA 0.238 4.794 4.556 0.001 0.000 0.303 116 H C -0.324 175.217 175.328 0.355 0.000 1.057 116 H CA -0.072 56.182 56.048 0.342 0.000 1.261 116 H CB 0.195 30.136 29.762 0.298 0.000 1.397 116 H HN 0.616 nan 8.280 nan 0.000 0.461 117 H N 0.000 118.893 119.070 -0.296 0.000 2.539 117 H HA 0.000 4.556 4.556 0.001 0.000 0.296 117 H CA 0.000 55.914 56.048 -0.224 0.000 1.023 117 H CB 0.000 29.627 29.762 -0.225 0.000 1.292 117 H HN 0.000 nan 8.280 nan 0.000 0.496