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 1xk4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTELEKALN SIIDVYHKYS LIKGNFHAVY RDDLKKLLET ESPQYIRKKG DATA SEQUENCE ADVWFKELDI NTDGAVNFQE FLILVIKMGV AAHKKSH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 L N 2.893 124.119 121.223 0.005 0.000 2.461 2 L HA 0.338 4.678 4.340 -0.000 0.000 0.272 2 L C 1.243 178.117 176.870 0.007 0.000 1.197 2 L CA 0.825 55.669 54.840 0.006 0.000 0.836 2 L CB 0.994 43.058 42.059 0.008 0.000 1.105 2 L HN 0.760 nan 8.230 nan 0.000 0.477 3 T N -0.731 113.827 114.554 0.007 0.000 2.726 3 T HA 0.135 4.484 4.350 -0.000 0.000 0.294 3 T C 1.037 175.742 174.700 0.008 0.000 1.013 3 T CA -0.588 61.516 62.100 0.007 0.000 0.996 3 T CB 0.688 69.559 68.868 0.006 0.000 1.016 3 T HN 0.532 nan 8.240 nan 0.000 0.529 4 E N -0.161 120.044 120.200 0.008 0.000 2.106 4 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 4 E C 1.985 178.593 176.600 0.012 0.000 0.984 4 E CA 0.541 56.947 56.400 0.010 0.000 0.806 4 E CB -0.413 29.293 29.700 0.010 0.000 0.750 4 E HN 0.624 nan 8.360 nan 0.000 0.458 5 L N 1.017 122.247 121.223 0.011 0.000 2.012 5 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 5 L C 2.156 179.035 176.870 0.014 0.000 1.073 5 L CA 1.624 56.470 54.840 0.011 0.000 0.748 5 L CB -0.172 41.891 42.059 0.007 0.000 0.891 5 L HN 0.136 nan 8.230 nan 0.000 0.431 6 E N -0.193 120.015 120.200 0.013 0.000 2.085 6 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 6 E C 2.142 178.753 176.600 0.018 0.000 0.994 6 E CA 1.502 57.911 56.400 0.015 0.000 0.801 6 E CB -0.006 29.701 29.700 0.012 0.000 0.743 6 E HN 0.451 nan 8.360 nan 0.000 0.453 7 K N 0.365 120.775 120.400 0.017 0.000 2.097 7 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 7 K C 2.129 178.744 176.600 0.025 0.000 1.049 7 K CA 1.029 57.327 56.287 0.018 0.000 0.933 7 K CB -0.105 32.404 32.500 0.015 0.000 0.717 7 K HN 0.073 nan 8.250 nan 0.000 0.442 8 A N 1.409 124.244 122.820 0.025 0.000 1.877 8 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 8 A C 2.105 179.714 177.584 0.042 0.000 1.186 8 A CA 1.249 53.305 52.037 0.032 0.000 0.620 8 A CB -0.647 18.369 19.000 0.026 0.000 0.822 8 A HN 0.148 nan 8.150 nan 0.000 0.443 9 L N -0.349 120.897 121.223 0.039 0.000 2.017 9 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 9 L C 2.288 179.197 176.870 0.065 0.000 1.073 9 L CA 1.382 56.254 54.840 0.053 0.000 0.745 9 L CB -0.817 41.268 42.059 0.043 0.000 0.894 9 L HN 0.341 nan 8.230 nan 0.000 0.432 10 N N -0.428 118.298 118.700 0.043 0.000 2.166 10 N HA -0.183 4.557 4.740 -0.000 0.000 0.186 10 N C 2.090 177.622 175.510 0.036 0.000 1.019 10 N CA 1.577 54.645 53.050 0.030 0.000 0.856 10 N CB -0.306 38.192 38.487 0.018 0.000 0.993 10 N HN 0.187 nan 8.380 nan 0.000 0.426 11 S N 0.412 116.140 115.700 0.047 0.000 2.402 11 S HA 0.043 4.513 4.470 -0.000 0.000 0.229 11 S C 1.937 176.593 174.600 0.094 0.000 1.021 11 S CA 0.388 58.620 58.200 0.054 0.000 0.974 11 S CB -0.176 63.054 63.200 0.049 0.000 0.800 11 S HN 0.227 nan 8.310 nan 0.000 0.484 12 I N 1.191 121.839 120.570 0.131 0.000 2.264 12 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 12 I C 2.050 178.361 176.117 0.323 0.000 1.111 12 I CA 1.220 62.666 61.300 0.243 0.000 1.382 12 I CB -0.346 37.790 38.000 0.228 0.000 1.060 12 I HN 0.346 nan 8.210 nan 0.000 0.418 13 I N 0.424 121.089 120.570 0.158 0.000 2.179 13 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 13 I C 2.059 178.053 176.117 -0.206 0.000 1.088 13 I CA 1.287 62.517 61.300 -0.117 0.000 1.357 13 I CB -0.566 37.243 38.000 -0.318 0.000 1.051 13 I HN 0.201 nan 8.210 nan 0.000 0.409 14 D N 0.740 121.105 120.400 -0.059 0.000 2.133 14 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 14 D C 2.376 178.673 176.300 -0.005 0.000 0.997 14 D CA 1.181 55.173 54.000 -0.013 0.000 0.840 14 D CB -0.424 40.386 40.800 0.015 0.000 0.947 14 D HN 0.150 nan 8.370 nan 0.000 0.452 15 V N 0.505 120.456 119.914 0.062 0.000 2.343 15 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 15 V C 2.185 178.311 176.094 0.053 0.000 1.051 15 V CA 1.422 63.789 62.300 0.112 0.000 1.036 15 V CB -0.648 31.313 31.823 0.229 0.000 0.654 15 V HN 0.181 nan 8.190 nan 0.000 0.451 16 Y N 0.971 121.132 120.300 -0.233 0.000 2.128 16 Y HA -0.312 4.238 4.550 -0.000 0.000 0.284 16 Y C 2.525 178.309 175.900 -0.193 0.000 1.154 16 Y CA 2.251 60.056 58.100 -0.492 0.000 1.149 16 Y CB -0.569 37.614 38.460 -0.461 0.000 0.976 16 Y HN 0.433 nan 8.280 nan 0.000 0.505 17 H N -0.593 118.368 119.070 -0.182 0.000 2.457 17 H HA -0.087 4.469 4.556 -0.000 0.000 0.294 17 H C 2.107 177.204 175.328 -0.384 0.000 1.064 17 H CA 0.827 56.690 56.048 -0.309 0.000 1.330 17 H CB 0.106 29.743 29.762 -0.209 0.000 1.395 17 H HN 0.297 nan 8.280 nan 0.000 0.541 18 K N 0.347 120.602 120.400 -0.242 0.000 2.113 18 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 18 K C 1.196 177.386 176.600 -0.682 0.000 1.047 18 K CA 1.586 57.588 56.287 -0.476 0.000 0.928 18 K CB -0.024 32.103 32.500 -0.622 0.000 0.716 18 K HN 0.423 nan 8.250 nan 0.000 0.446 19 Y N -0.141 119.990 120.300 -0.282 0.000 2.436 19 Y HA -0.051 4.499 4.550 -0.000 0.000 0.288 19 Y C 2.647 178.344 175.900 -0.338 0.000 1.112 19 Y CA 0.776 58.707 58.100 -0.281 0.000 1.220 19 Y CB -0.142 38.152 38.460 -0.277 0.000 1.073 19 Y HN 0.070 nan 8.280 nan 0.000 0.552 20 S N -0.456 114.992 115.700 -0.420 0.000 2.481 20 S HA -0.070 4.400 4.470 -0.000 0.000 0.231 20 S C 1.439 175.892 174.600 -0.245 0.000 0.996 20 S CA 0.732 58.686 58.200 -0.411 0.000 0.942 20 S CB -0.457 62.347 63.200 -0.660 0.000 0.768 20 S HN 0.287 nan 8.310 nan 0.000 0.520 21 L N 0.898 121.894 121.223 -0.379 0.000 2.592 21 L HA 0.454 4.794 4.340 -0.000 0.000 0.227 21 L C 1.803 178.515 176.870 -0.263 0.000 1.127 21 L CA 0.369 54.843 54.840 -0.610 0.000 0.884 21 L CB -0.468 41.082 42.059 -0.848 0.000 1.065 21 L HN 0.320 nan 8.230 nan 0.000 0.457 22 I N -0.201 120.305 120.570 -0.107 0.000 2.179 22 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 22 I C 0.955 177.138 176.117 0.110 0.000 1.088 22 I CA 1.256 62.551 61.300 -0.008 0.000 1.357 22 I CB -0.068 37.945 38.000 0.022 0.000 1.051 22 I HN 0.278 nan 8.210 nan 0.000 0.409 23 K N -0.821 119.708 120.400 0.216 0.000 2.578 23 K HA 0.574 4.894 4.320 -0.000 0.000 0.287 23 K C 0.072 176.891 176.600 0.365 0.000 1.010 23 K CA -0.356 56.082 56.287 0.252 0.000 0.889 23 K CB 1.242 33.834 32.500 0.153 0.000 1.514 23 K HN 0.080 nan 8.250 nan 0.000 0.424 24 G N 1.427 110.366 108.800 0.232 0.000 2.574 24 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.286 24 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.286 24 G C -0.671 174.371 174.900 0.238 0.000 1.212 24 G CA 0.294 45.532 45.100 0.229 0.000 0.979 24 G HN 0.921 nan 8.290 nan 0.000 0.557 25 N N 1.123 120.030 118.700 0.346 0.000 2.468 25 N HA 0.194 4.934 4.740 -0.000 0.000 0.265 25 N C 1.090 176.799 175.510 0.330 0.000 1.199 25 N CA -0.217 52.982 53.050 0.249 0.000 0.928 25 N CB 0.087 38.737 38.487 0.272 0.000 1.059 25 N HN 0.288 nan 8.380 nan 0.000 0.467 26 F N 2.011 122.004 119.950 0.072 0.000 2.699 26 F HA 0.006 4.533 4.527 -0.000 0.000 0.298 26 F C 1.445 177.117 175.800 -0.213 0.000 1.154 26 F CA 0.466 58.408 58.000 -0.097 0.000 1.457 26 F CB -0.300 38.592 39.000 -0.179 0.000 1.106 26 F HN 0.602 nan 8.300 nan 0.000 0.585 27 H N -1.129 118.097 119.070 0.260 0.000 2.507 27 H HA 0.594 5.150 4.556 -0.000 0.000 0.294 27 H C 0.206 175.674 175.328 0.233 0.000 1.064 27 H CA 0.164 56.378 56.048 0.277 0.000 1.138 27 H CB 0.216 30.105 29.762 0.211 0.000 1.515 27 H HN 0.023 nan 8.280 nan 0.000 0.547 28 A N 1.076 123.981 122.820 0.142 0.000 2.422 28 A HA 0.513 4.833 4.320 -0.000 0.000 0.302 28 A C -0.721 176.648 177.584 -0.359 0.000 1.041 28 A CA -0.519 51.452 52.037 -0.111 0.000 0.708 28 A CB 1.858 20.654 19.000 -0.340 0.000 1.257 28 A HN 0.076 nan 8.150 nan 0.000 0.414 29 V N 3.521 123.274 119.914 -0.267 0.000 2.357 29 V HA 0.372 4.492 4.120 -0.000 0.000 0.284 29 V C -0.793 175.231 176.094 -0.117 0.000 1.018 29 V CA -0.259 61.916 62.300 -0.209 0.000 0.841 29 V CB 0.423 32.191 31.823 -0.090 0.000 0.991 29 V HN 0.810 nan 8.190 nan 0.000 0.437 30 Y N 2.847 123.264 120.300 0.195 0.000 2.344 30 Y HA 0.370 4.920 4.550 -0.000 0.000 0.330 30 Y C 1.674 177.630 175.900 0.093 0.000 1.330 30 Y CA -0.587 57.629 58.100 0.193 0.000 1.479 30 Y CB 0.391 38.902 38.460 0.084 0.000 1.428 30 Y HN 0.480 nan 8.280 nan 0.000 0.544 31 R N 0.629 121.074 120.500 -0.092 0.000 2.081 31 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 31 R C 1.365 177.606 176.300 -0.098 0.000 1.131 31 R CA 2.179 57.995 56.100 -0.474 0.000 0.960 31 R CB -0.442 29.330 30.300 -0.880 0.000 0.856 31 R HN 0.958 nan 8.270 nan 0.000 0.436 32 D N 0.301 120.685 120.400 -0.027 0.000 2.144 32 D HA -0.190 4.450 4.640 -0.000 0.000 0.200 32 D C 1.110 177.446 176.300 0.060 0.000 0.978 32 D CA 1.220 55.230 54.000 0.016 0.000 0.833 32 D CB -0.653 40.157 40.800 0.015 0.000 0.961 32 D HN 0.254 nan 8.370 nan 0.000 0.470 33 D N 0.486 120.953 120.400 0.112 0.000 2.149 33 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 33 D C 2.217 178.537 176.300 0.033 0.000 0.990 33 D CA 0.499 54.571 54.000 0.120 0.000 0.839 33 D CB -0.280 40.609 40.800 0.149 0.000 0.948 33 D HN 0.228 nan 8.370 nan 0.000 0.460 34 L N 1.130 122.391 121.223 0.064 0.000 2.141 34 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 34 L C 2.130 178.983 176.870 -0.030 0.000 1.094 34 L CA 1.558 56.416 54.840 0.031 0.000 0.763 34 L CB -0.326 41.878 42.059 0.242 0.000 0.908 34 L HN -0.164 nan 8.230 nan 0.000 0.437 35 K N -0.385 120.022 120.400 0.012 0.000 2.057 35 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 35 K C 2.119 178.695 176.600 -0.040 0.000 1.049 35 K CA 1.671 57.959 56.287 0.002 0.000 0.931 35 K CB -0.044 32.468 32.500 0.019 0.000 0.714 35 K HN 0.305 nan 8.250 nan 0.000 0.440 36 K N 0.689 121.068 120.400 -0.036 0.000 2.057 36 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 36 K C 2.202 178.697 176.600 -0.174 0.000 1.049 36 K CA 1.312 57.593 56.287 -0.011 0.000 0.931 36 K CB -0.210 32.367 32.500 0.128 0.000 0.714 36 K HN 0.194 nan 8.250 nan 0.000 0.440 37 L N 1.319 122.214 121.223 -0.547 0.000 1.989 37 L HA -0.239 4.101 4.340 -0.000 0.000 0.211 37 L C 2.148 178.781 176.870 -0.394 0.000 1.071 37 L CA 1.389 55.659 54.840 -0.949 0.000 0.749 37 L CB -0.183 41.274 42.059 -1.004 0.000 0.890 37 L HN 0.170 nan 8.230 nan 0.000 0.431 38 L N -0.512 120.557 121.223 -0.256 0.000 2.046 38 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 38 L C 2.525 179.322 176.870 -0.121 0.000 1.077 38 L CA 1.520 56.245 54.840 -0.191 0.000 0.747 38 L CB -0.586 41.384 42.059 -0.148 0.000 0.896 38 L HN 0.312 nan 8.230 nan 0.000 0.432 39 E N -0.711 119.441 120.200 -0.081 0.000 2.110 39 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 39 E C 2.045 178.629 176.600 -0.027 0.000 0.988 39 E CA 1.719 58.097 56.400 -0.037 0.000 0.804 39 E CB -0.026 29.668 29.700 -0.010 0.000 0.745 39 E HN 0.458 nan 8.360 nan 0.000 0.458 40 T N 0.433 114.973 114.554 -0.023 0.000 2.976 40 T HA -0.005 4.345 4.350 -0.000 0.000 0.257 40 T C 1.427 176.136 174.700 0.015 0.000 1.051 40 T CA 0.631 62.749 62.100 0.030 0.000 1.141 40 T CB 0.166 69.113 68.868 0.133 0.000 0.881 40 T HN 0.042 nan 8.240 nan 0.000 0.461 41 E N 1.375 121.558 120.200 -0.028 0.000 2.389 41 E HA 0.150 4.500 4.350 -0.000 0.000 0.199 41 E C 0.927 177.490 176.600 -0.061 0.000 0.978 41 E CA 0.116 56.508 56.400 -0.014 0.000 0.912 41 E CB 0.459 30.163 29.700 0.007 0.000 0.907 41 E HN 0.469 nan 8.360 nan 0.000 0.494 42 S N 1.661 117.294 115.700 -0.111 0.000 2.578 42 S HA 0.576 5.046 4.470 -0.000 0.000 0.301 42 S C -2.613 171.875 174.600 -0.186 0.000 1.091 42 S CA -1.531 56.568 58.200 -0.169 0.000 1.032 42 S CB 2.579 65.640 63.200 -0.232 0.000 1.064 42 S HN -0.234 nan 8.310 nan 0.000 0.508 43 P HA 0.223 nan 4.420 nan 0.000 0.274 43 P C 0.318 177.425 177.300 -0.321 0.000 1.256 43 P CA -0.233 62.671 63.100 -0.326 0.000 0.795 43 P CB 0.688 32.059 31.700 -0.549 0.000 1.038 44 Q N 0.835 120.534 119.800 -0.168 0.000 2.181 44 Q HA -0.211 4.129 4.340 -0.000 0.000 0.205 44 Q C 1.950 177.948 176.000 -0.004 0.000 0.980 44 Q CA 2.085 57.861 55.803 -0.045 0.000 0.862 44 Q CB -1.248 27.510 28.738 0.035 0.000 0.905 44 Q HN 0.615 nan 8.270 nan 0.000 0.429 45 Y N -2.463 117.873 120.300 0.059 0.000 2.509 45 Y HA 0.087 4.637 4.550 -0.000 0.000 0.293 45 Y C 1.334 177.308 175.900 0.123 0.000 1.133 45 Y CA 0.214 58.357 58.100 0.073 0.000 1.283 45 Y CB -0.155 38.337 38.460 0.054 0.000 1.001 45 Y HN 0.053 nan 8.280 nan 0.000 0.555 46 I N 0.665 121.149 120.570 -0.144 0.000 2.628 46 I HA -0.011 4.159 4.170 -0.000 0.000 0.255 46 I C 2.335 178.595 176.117 0.239 0.000 1.119 46 I CA 0.648 62.013 61.300 0.108 0.000 1.448 46 I CB -0.971 36.953 38.000 -0.128 0.000 1.133 46 I HN 0.225 nan 8.210 nan 0.000 0.438 47 R N 1.640 122.176 120.500 0.060 0.000 2.120 47 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 47 R C 2.143 178.537 176.300 0.158 0.000 1.123 47 R CA 1.349 57.506 56.100 0.095 0.000 0.975 47 R CB -0.250 30.059 30.300 0.015 0.000 0.866 47 R HN 0.472 nan 8.270 nan 0.000 0.446 48 K N 0.929 121.408 120.400 0.133 0.000 2.360 48 K HA -0.170 4.150 4.320 -0.000 0.000 0.201 48 K C 1.835 178.494 176.600 0.099 0.000 1.046 48 K CA 1.511 57.860 56.287 0.105 0.000 0.945 48 K CB -0.033 32.522 32.500 0.091 0.000 0.750 48 K HN -0.015 nan 8.250 nan 0.000 0.464 49 K N 1.011 121.492 120.400 0.136 0.000 2.148 49 K HA -0.049 4.270 4.320 -0.000 0.000 0.204 49 K C 0.243 176.865 176.600 0.036 0.000 1.050 49 K CA 1.083 57.374 56.287 0.006 0.000 0.942 49 K CB -0.087 32.282 32.500 -0.219 0.000 0.724 49 K HN 0.423 nan 8.250 nan 0.000 0.446 50 G N -1.569 107.336 108.800 0.175 0.000 2.784 50 G HA2 0.017 3.977 3.960 -0.000 0.000 0.686 50 G HA3 0.017 3.977 3.960 -0.000 0.000 0.686 50 G C 0.271 175.320 174.900 0.248 0.000 1.156 50 G CA -0.341 44.852 45.100 0.156 0.000 0.757 50 G HN 0.277 nan 8.290 nan 0.000 0.642 51 A N 0.695 123.638 122.820 0.205 0.000 1.969 51 A HA 0.076 4.396 4.320 -0.000 0.000 0.218 51 A C 2.015 179.749 177.584 0.250 0.000 1.169 51 A CA 2.518 54.697 52.037 0.236 0.000 0.635 51 A CB -0.276 18.804 19.000 0.134 0.000 0.810 51 A HN 0.720 nan 8.150 nan 0.000 0.445 52 D N -0.314 120.183 120.400 0.162 0.000 2.117 52 D HA -0.084 4.556 4.640 -0.000 0.000 0.198 52 D C 2.088 178.492 176.300 0.174 0.000 0.982 52 D CA 1.295 55.386 54.000 0.152 0.000 0.828 52 D CB -0.414 40.433 40.800 0.078 0.000 0.967 52 D HN 0.194 nan 8.370 nan 0.000 0.464 53 V N -0.095 119.880 119.914 0.103 0.000 2.287 53 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 53 V C 2.150 178.265 176.094 0.034 0.000 1.053 53 V CA 1.494 63.801 62.300 0.011 0.000 1.027 53 V CB -0.648 31.112 31.823 -0.106 0.000 0.646 53 V HN 0.299 nan 8.190 nan 0.000 0.447 54 W N -0.974 120.375 121.300 0.082 0.000 2.338 54 W HA -0.214 4.446 4.660 -0.000 0.000 0.304 54 W C 2.410 178.987 176.519 0.097 0.000 1.212 54 W CA 1.487 58.875 57.345 0.070 0.000 1.264 54 W CB -0.468 29.032 29.460 0.066 0.000 1.142 54 W HN 0.232 nan 8.180 nan 0.000 0.512 55 F N 1.423 121.537 119.950 0.273 0.000 2.102 55 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 55 F C 2.506 178.388 175.800 0.136 0.000 1.105 55 F CA 2.237 60.346 58.000 0.182 0.000 1.239 55 F CB -0.512 38.571 39.000 0.138 0.000 0.991 55 F HN -0.282 nan 8.300 nan 0.000 0.474 56 K N 0.373 120.933 120.400 0.267 0.000 2.097 56 K HA -0.266 4.054 4.320 -0.000 0.000 0.206 56 K C 2.177 178.795 176.600 0.030 0.000 1.049 56 K CA 1.807 58.175 56.287 0.134 0.000 0.933 56 K CB -0.346 32.227 32.500 0.121 0.000 0.717 56 K HN 0.467 nan 8.250 nan 0.000 0.442 57 E N 0.358 120.579 120.200 0.034 0.000 2.150 57 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 57 E C 1.809 178.424 176.600 0.025 0.000 0.985 57 E CA 0.827 57.232 56.400 0.008 0.000 0.814 57 E CB 0.089 29.760 29.700 -0.049 0.000 0.752 57 E HN 0.352 nan 8.360 nan 0.000 0.466 58 L N 0.338 121.575 121.223 0.023 0.000 2.375 58 L HA 0.047 4.387 4.340 -0.000 0.000 0.215 58 L C 1.048 177.832 176.870 -0.142 0.000 1.108 58 L CA 0.061 54.885 54.840 -0.027 0.000 0.830 58 L CB 0.167 42.224 42.059 -0.004 0.000 0.959 58 L HN 0.007 nan 8.230 nan 0.000 0.457 59 D N 0.817 121.062 120.400 -0.258 0.000 2.608 59 D HA 0.045 4.685 4.640 -0.000 0.000 0.224 59 D C 1.350 177.589 176.300 -0.103 0.000 1.123 59 D CA 0.013 53.854 54.000 -0.265 0.000 1.030 59 D CB 0.327 40.851 40.800 -0.460 0.000 1.093 59 D HN -0.052 nan 8.370 nan 0.000 0.497 60 I N 2.125 122.655 120.570 -0.067 0.000 2.226 60 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 60 I C 1.857 177.965 176.117 -0.014 0.000 1.100 60 I CA 0.950 62.230 61.300 -0.033 0.000 1.374 60 I CB -1.009 36.974 38.000 -0.029 0.000 1.057 60 I HN 0.445 nan 8.210 nan 0.000 0.413 61 N N 0.817 119.512 118.700 -0.009 0.000 2.322 61 N HA -0.106 4.634 4.740 -0.000 0.000 0.194 61 N C 0.483 176.010 175.510 0.027 0.000 1.126 61 N CA 1.008 54.064 53.050 0.011 0.000 0.845 61 N CB -0.872 37.625 38.487 0.017 0.000 0.976 61 N HN 0.447 nan 8.380 nan 0.000 0.475 62 T N -1.637 112.933 114.554 0.026 0.000 3.795 62 T HA -0.243 4.107 4.350 -0.000 0.000 0.370 62 T C -0.051 174.703 174.700 0.089 0.000 0.761 62 T CA 1.120 63.256 62.100 0.060 0.000 1.923 62 T CB -2.402 66.501 68.868 0.058 0.000 1.795 62 T HN 0.588 nan 8.240 nan 0.000 0.762 63 D N -0.298 120.161 120.400 0.097 0.000 2.363 63 D HA 0.365 5.005 4.640 -0.000 0.000 0.214 63 D C 1.645 178.066 176.300 0.202 0.000 1.093 63 D CA 0.278 54.354 54.000 0.126 0.000 0.837 63 D CB -0.303 40.560 40.800 0.105 0.000 0.948 63 D HN 1.425 nan 8.370 nan 0.000 0.507 64 G N -0.599 108.367 108.800 0.276 0.000 2.143 64 G HA2 0.024 3.984 3.960 -0.000 0.000 0.249 64 G HA3 0.024 3.984 3.960 -0.000 0.000 0.249 64 G C 0.289 175.573 174.900 0.639 0.000 0.981 64 G CA 0.152 45.525 45.100 0.454 0.000 0.665 64 G HN 0.976 nan 8.290 nan 0.000 0.528 65 A N -1.402 121.663 122.820 0.409 0.000 2.587 65 A HA 0.857 5.177 4.320 -0.000 0.000 0.293 65 A C -0.724 176.871 177.584 0.018 0.000 1.087 65 A CA -0.162 52.034 52.037 0.264 0.000 0.692 65 A CB 1.998 21.038 19.000 0.067 0.000 1.291 65 A HN 1.248 nan 8.150 nan 0.000 0.407 66 V N 3.205 123.131 119.914 0.019 0.000 2.328 66 V HA 0.315 4.435 4.120 -0.000 0.000 0.278 66 V C -0.007 176.185 176.094 0.163 0.000 1.021 66 V CA -0.681 61.625 62.300 0.010 0.000 0.838 66 V CB 0.837 32.681 31.823 0.035 0.000 0.999 66 V HN 1.033 nan 8.190 nan 0.000 0.447 67 N N 3.551 122.322 118.700 0.120 0.000 2.405 67 N HA 0.200 4.940 4.740 -0.000 0.000 0.269 67 N C 0.752 176.243 175.510 -0.032 0.000 1.249 67 N CA -0.627 52.521 53.050 0.163 0.000 0.974 67 N CB 0.425 38.985 38.487 0.122 0.000 1.204 67 N HN 0.348 nan 8.380 nan 0.000 0.565 68 F N 0.140 119.861 119.950 -0.381 0.000 2.186 68 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 68 F C 2.387 178.047 175.800 -0.232 0.000 1.090 68 F CA 1.815 59.388 58.000 -0.711 0.000 1.307 68 F CB -0.296 38.321 39.000 -0.639 0.000 1.019 68 F HN 0.718 nan 8.300 nan 0.000 0.489 69 Q N -0.173 119.513 119.800 -0.190 0.000 2.119 69 Q HA -0.206 4.134 4.340 -0.000 0.000 0.201 69 Q C 1.758 177.630 176.000 -0.213 0.000 0.972 69 Q CA 1.844 57.514 55.803 -0.222 0.000 0.847 69 Q CB -0.857 27.839 28.738 -0.069 0.000 0.903 69 Q HN 0.524 nan 8.270 nan 0.000 0.433 70 E N 0.574 120.696 120.200 -0.130 0.000 2.072 70 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 70 E C 1.675 178.221 176.600 -0.090 0.000 0.985 70 E CA 1.118 57.464 56.400 -0.090 0.000 0.801 70 E CB -0.248 29.422 29.700 -0.051 0.000 0.750 70 E HN 0.373 nan 8.360 nan 0.000 0.452 71 F N 1.581 121.373 119.950 -0.265 0.000 2.202 71 F HA -0.172 4.355 4.527 -0.000 0.000 0.301 71 F C 1.730 177.330 175.800 -0.334 0.000 1.082 71 F CA 1.173 59.020 58.000 -0.255 0.000 1.313 71 F CB -0.107 38.748 39.000 -0.243 0.000 1.024 71 F HN -0.070 nan 8.300 nan 0.000 0.495 72 L N -0.171 120.698 121.223 -0.591 0.000 2.265 72 L HA -0.216 4.124 4.340 -0.000 0.000 0.215 72 L C 2.409 179.042 176.870 -0.395 0.000 1.117 72 L CA 0.858 55.334 54.840 -0.606 0.000 0.782 72 L CB -0.618 41.132 42.059 -0.516 0.000 0.914 72 L HN 0.220 nan 8.230 nan 0.000 0.441 73 I N -0.536 119.872 120.570 -0.271 0.000 2.179 73 I HA -0.319 3.851 4.170 -0.000 0.000 0.242 73 I C 2.489 178.517 176.117 -0.148 0.000 1.088 73 I CA 1.075 62.287 61.300 -0.147 0.000 1.357 73 I CB -0.222 37.746 38.000 -0.053 0.000 1.051 73 I HN 0.242 nan 8.210 nan 0.000 0.409 74 L N 0.583 121.649 121.223 -0.260 0.000 2.046 74 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 74 L C 2.395 179.012 176.870 -0.421 0.000 1.077 74 L CA 1.794 56.394 54.840 -0.400 0.000 0.747 74 L CB -0.529 41.201 42.059 -0.547 0.000 0.896 74 L HN -0.028 nan 8.230 nan 0.000 0.432 75 V N -0.074 119.497 119.914 -0.573 0.000 2.295 75 V HA -0.320 3.800 4.120 -0.000 0.000 0.246 75 V C 2.536 178.487 176.094 -0.239 0.000 1.049 75 V CA 2.218 64.245 62.300 -0.455 0.000 1.024 75 V CB -0.514 30.965 31.823 -0.574 0.000 0.648 75 V HN 0.439 nan 8.190 nan 0.000 0.447 76 I N -0.461 119.986 120.570 -0.205 0.000 2.127 76 I HA -0.244 3.926 4.170 -0.000 0.000 0.241 76 I C 2.644 178.737 176.117 -0.039 0.000 1.075 76 I CA 1.512 62.748 61.300 -0.105 0.000 1.334 76 I CB -0.487 37.457 38.000 -0.094 0.000 1.040 76 I HN 0.224 nan 8.210 nan 0.000 0.405 77 K N 0.321 120.716 120.400 -0.007 0.000 2.097 77 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 77 K C 2.063 178.722 176.600 0.099 0.000 1.049 77 K CA 1.556 57.898 56.287 0.091 0.000 0.933 77 K CB -0.322 32.324 32.500 0.244 0.000 0.717 77 K HN 0.400 nan 8.250 nan 0.000 0.442 78 M N -0.332 119.277 119.600 0.016 0.000 2.200 78 M HA -0.070 4.410 4.480 -0.000 0.000 0.265 78 M C 2.281 178.626 176.300 0.075 0.000 1.066 78 M CA 1.611 56.933 55.300 0.036 0.000 1.127 78 M CB -0.512 32.035 32.600 -0.088 0.000 1.379 78 M HN 0.229 nan 8.290 nan 0.000 0.420 79 G N -0.311 108.504 108.800 0.025 0.000 2.402 79 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.216 79 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.216 79 G C 1.463 176.419 174.900 0.093 0.000 1.162 79 G CA 0.639 45.767 45.100 0.045 0.000 0.777 79 G HN 0.291 nan 8.290 nan 0.000 0.539 80 V N 1.486 121.448 119.914 0.079 0.000 2.343 80 V HA -0.122 3.998 4.120 -0.000 0.000 0.247 80 V C 3.305 179.484 176.094 0.142 0.000 1.051 80 V CA 2.071 64.433 62.300 0.104 0.000 1.036 80 V CB -0.737 31.128 31.823 0.069 0.000 0.654 80 V HN 0.474 nan 8.190 nan 0.000 0.451 81 A N -0.129 122.776 122.820 0.141 0.000 1.873 81 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 81 A C 2.434 180.064 177.584 0.076 0.000 1.186 81 A CA 1.912 54.020 52.037 0.118 0.000 0.616 81 A CB -0.811 18.341 19.000 0.254 0.000 0.823 81 A HN 0.551 nan 8.150 nan 0.000 0.442 82 A N -0.957 121.979 122.820 0.193 0.000 1.908 82 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 82 A C 2.155 179.810 177.584 0.118 0.000 1.181 82 A CA 1.855 54.000 52.037 0.181 0.000 0.627 82 A CB -1.043 18.071 19.000 0.190 0.000 0.818 82 A HN 0.780 nan 8.150 nan 0.000 0.445 83 H N -0.086 119.023 119.070 0.065 0.000 2.353 83 H HA -0.103 4.453 4.556 -0.000 0.000 0.300 83 H C 2.024 177.430 175.328 0.131 0.000 1.090 83 H CA 2.005 58.096 56.048 0.072 0.000 1.327 83 H CB -0.141 29.651 29.762 0.049 0.000 1.383 83 H HN 0.484 nan 8.280 nan 0.000 0.508 84 K N 0.353 120.747 120.400 -0.010 0.000 2.020 84 K HA -0.143 4.177 4.320 -0.000 0.000 0.212 84 K C 2.453 178.958 176.600 -0.159 0.000 1.050 84 K CA 1.610 57.842 56.287 -0.092 0.000 0.929 84 K CB 0.127 32.590 32.500 -0.061 0.000 0.714 84 K HN 0.210 nan 8.250 nan 0.000 0.443 85 K N 0.350 120.663 120.400 -0.145 0.000 2.063 85 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 85 K C 2.172 178.725 176.600 -0.078 0.000 1.048 85 K CA 1.733 57.929 56.287 -0.152 0.000 0.928 85 K CB -0.508 31.882 32.500 -0.182 0.000 0.713 85 K HN 0.245 nan 8.250 nan 0.000 0.442 86 S N 1.276 116.954 115.700 -0.036 0.000 2.500 86 S HA -0.115 4.355 4.470 -0.000 0.000 0.239 86 S C 0.891 175.517 174.600 0.044 0.000 0.989 86 S CA 0.380 58.578 58.200 -0.002 0.000 0.951 86 S CB -0.574 62.628 63.200 0.003 0.000 0.759 86 S HN 0.434 nan 8.310 nan 0.000 0.523 87 H N 0.000 118.958 119.070 -0.187 0.000 2.539 87 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 87 H CA 0.000 55.965 56.048 -0.139 0.000 1.023 87 H CB 0.000 29.680 29.762 -0.137 0.000 1.292 87 H HN 0.000 nan 8.280 nan 0.000 0.496