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 2x9u_1_S DATA FIRST_RESID 11 DATA SEQUENCE KFRVRNRIKR TGRLRLSVFR SLKHIYAQII DDEKGVTLVS ASSLALKLKG DATA SEQUENCE NKTEVARQVG RALAEKALAL GIKQVAFDRG PYKYHGRVKA LAEGAREGG 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.727 176.600 0.212 0.000 0.988 11 K CA 0.000 56.336 56.287 0.081 0.000 0.838 11 K CB 0.000 32.548 32.500 0.080 0.000 1.064 12 F N 3.026 122.979 119.950 0.005 0.000 2.777 12 F HA 0.148 4.675 4.527 -0.000 0.000 0.291 12 F C 1.625 177.428 175.800 0.006 0.000 1.187 12 F CA -1.058 56.950 58.000 0.013 0.000 1.406 12 F CB -0.135 38.880 39.000 0.025 0.000 0.982 12 F HN 0.666 nan 8.300 nan 0.000 0.509 13 R N 0.236 120.883 120.500 0.245 0.000 2.442 13 R HA -0.364 3.976 4.340 0.000 0.000 0.192 13 R C 1.304 177.557 176.300 -0.079 0.000 0.989 13 R CA 2.235 58.373 56.100 0.064 0.000 0.362 13 R CB -1.630 28.698 30.300 0.047 0.000 0.682 13 R HN 0.289 nan 8.270 nan 0.000 0.252 14 V N -0.988 118.892 119.914 -0.055 0.000 0.631 14 V HA -0.462 3.658 4.120 0.000 0.000 0.092 14 V C 1.178 177.207 176.094 -0.109 0.000 1.502 14 V CA 3.070 65.315 62.300 -0.092 0.000 3.284 14 V CB -1.207 30.517 31.823 -0.165 0.000 0.547 14 V HN 0.786 nan 8.190 nan 0.000 0.554 15 R N 0.438 120.842 120.500 -0.160 0.000 3.826 15 R HA -0.305 4.035 4.340 0.000 0.000 0.295 15 R C 0.859 177.076 176.300 -0.138 0.000 1.200 15 R CA 0.947 56.959 56.100 -0.146 0.000 0.818 15 R CB -1.957 28.285 30.300 -0.096 0.000 1.216 15 R HN 1.054 nan 8.270 nan 0.000 0.513 16 N N 1.220 119.825 118.700 -0.158 0.000 2.334 16 N HA -0.277 4.463 4.740 0.000 0.000 0.187 16 N C 1.369 176.785 175.510 -0.155 0.000 1.016 16 N CA 1.846 54.815 53.050 -0.135 0.000 0.879 16 N CB -0.328 38.072 38.487 -0.145 0.000 0.965 16 N HN 0.649 nan 8.380 nan 0.000 0.438 17 R N 0.356 120.734 120.500 -0.204 0.000 2.241 17 R HA 0.029 4.369 4.340 0.000 0.000 0.224 17 R C 1.643 177.870 176.300 -0.120 0.000 1.101 17 R CA 1.092 57.081 56.100 -0.185 0.000 0.995 17 R CB -0.736 29.437 30.300 -0.212 0.000 0.870 17 R HN 0.308 nan 8.270 nan 0.000 0.463 18 I N 1.443 121.952 120.570 -0.101 0.000 2.567 18 I HA -0.180 3.990 4.170 0.000 0.000 0.257 18 I C 1.762 177.844 176.117 -0.058 0.000 1.184 18 I CA 1.047 62.304 61.300 -0.071 0.000 1.451 18 I CB -0.216 37.749 38.000 -0.059 0.000 1.089 18 I HN 0.185 nan 8.210 nan 0.000 0.441 19 K N 1.881 122.243 120.400 -0.064 0.000 3.120 19 K HA -0.050 4.270 4.320 0.000 0.000 0.275 19 K C 0.118 176.692 176.600 -0.043 0.000 0.914 19 K CA 0.036 56.295 56.287 -0.046 0.000 1.125 19 K CB -0.028 32.446 32.500 -0.044 0.000 1.053 19 K HN -0.002 nan 8.250 nan 0.000 0.450 20 R N 1.199 121.672 120.500 -0.045 0.000 3.570 20 R HA 0.111 4.451 4.340 0.000 0.000 0.233 20 R C -0.923 175.361 176.300 -0.026 0.000 1.492 20 R CA -0.034 56.043 56.100 -0.038 0.000 1.504 20 R CB 0.418 30.689 30.300 -0.048 0.000 1.314 20 R HN 0.007 nan 8.270 nan 0.000 0.687 21 T N 0.169 114.712 114.554 -0.019 0.000 2.801 21 T HA 0.638 4.988 4.350 0.000 0.000 0.306 21 T C 0.734 175.429 174.700 -0.008 0.000 1.020 21 T CA 0.027 62.119 62.100 -0.013 0.000 0.948 21 T CB 1.608 70.469 68.868 -0.012 0.000 0.962 21 T HN 0.650 nan 8.240 nan 0.000 0.465 22 G N 3.169 111.965 108.800 -0.007 0.000 2.104 22 G HA2 0.311 4.271 3.960 0.000 0.000 0.055 22 G HA3 0.311 4.271 3.960 0.000 0.000 0.055 22 G C -0.982 173.917 174.900 -0.002 0.000 0.815 22 G CA -0.739 44.359 45.100 -0.002 0.000 1.125 22 G HN 0.703 nan 8.290 nan 0.000 0.379 23 R N -1.568 118.932 120.500 0.001 0.000 3.231 23 R HA 0.474 4.814 4.340 0.000 0.000 0.279 23 R C -1.467 174.837 176.300 0.007 0.000 0.990 23 R CA -0.737 55.363 56.100 0.001 0.000 0.879 23 R CB 0.487 30.788 30.300 0.002 0.000 1.289 23 R HN 1.146 nan 8.270 nan 0.000 0.529 24 L N 1.552 122.778 121.223 0.006 0.000 2.895 24 L HA -0.179 4.161 4.340 0.000 0.000 0.661 24 L C -0.472 176.407 176.870 0.016 0.000 1.020 24 L CA 1.008 55.856 54.840 0.013 0.000 1.342 24 L CB -1.096 40.976 42.059 0.021 0.000 1.851 24 L HN 0.736 nan 8.230 nan 0.000 0.881 25 R N 4.093 124.594 120.500 0.003 0.000 2.229 25 R HA 0.455 4.795 4.340 0.000 0.000 0.328 25 R C -0.036 176.265 176.300 0.002 0.000 1.009 25 R CA -0.747 55.347 56.100 -0.009 0.000 0.864 25 R CB 0.989 31.265 30.300 -0.040 0.000 1.085 25 R HN 0.460 nan 8.270 nan 0.000 0.453 26 L N 4.840 126.076 121.223 0.023 0.000 2.302 26 L HA 0.247 4.587 4.340 0.000 0.000 0.285 26 L C -0.821 176.023 176.870 -0.044 0.000 1.090 26 L CA 0.430 55.303 54.840 0.056 0.000 0.866 26 L CB 0.949 43.116 42.059 0.179 0.000 1.244 26 L HN 0.607 nan 8.230 nan 0.000 0.435 27 S N 4.057 119.732 115.700 -0.042 0.000 2.475 27 S HA 0.582 5.052 4.470 0.000 0.000 0.281 27 S C -0.244 174.350 174.600 -0.010 0.000 1.198 27 S CA -0.490 57.656 58.200 -0.090 0.000 1.063 27 S CB 1.026 64.182 63.200 -0.074 0.000 0.972 27 S HN 0.458 nan 8.310 nan 0.000 0.486 28 V N 5.800 125.689 119.914 -0.042 0.000 2.850 28 V HA 0.607 4.727 4.120 0.000 0.000 0.315 28 V C -0.530 175.704 176.094 0.232 0.000 1.064 28 V CA -0.843 61.527 62.300 0.117 0.000 0.979 28 V CB 1.599 33.498 31.823 0.126 0.000 1.039 28 V HN 0.887 nan 8.190 nan 0.000 0.452 29 F N 3.222 123.246 119.950 0.124 0.000 2.828 29 F HA 0.615 5.142 4.527 0.000 0.000 0.355 29 F C -0.226 175.701 175.800 0.212 0.000 1.200 29 F CA -1.026 57.057 58.000 0.138 0.000 1.062 29 F CB 1.061 40.127 39.000 0.109 0.000 1.351 29 F HN 0.487 nan 8.300 nan 0.000 0.504 30 R N 3.858 124.558 120.500 0.334 0.000 2.308 30 R HA 0.484 4.824 4.340 0.000 0.000 0.305 30 R C -1.135 175.103 176.300 -0.104 0.000 1.053 30 R CA 0.113 56.267 56.100 0.089 0.000 0.957 30 R CB 1.580 31.969 30.300 0.147 0.000 1.022 30 R HN 0.538 nan 8.270 nan 0.000 0.461 31 S N 3.025 118.614 115.700 -0.186 0.000 2.568 31 S HA 0.362 4.832 4.470 0.000 0.000 0.293 31 S C 1.092 175.646 174.600 -0.075 0.000 1.089 31 S CA -0.844 57.233 58.200 -0.206 0.000 0.945 31 S CB 0.969 63.988 63.200 -0.301 0.000 1.077 31 S HN 0.689 nan 8.310 nan 0.000 0.485 32 L N 2.539 123.733 121.223 -0.048 0.000 2.081 32 L HA -0.161 4.179 4.340 0.000 0.000 0.212 32 L C 2.248 179.097 176.870 -0.036 0.000 1.080 32 L CA 1.501 56.326 54.840 -0.025 0.000 0.754 32 L CB -0.269 41.779 42.059 -0.019 0.000 0.893 32 L HN 0.665 nan 8.230 nan 0.000 0.433 33 K N -1.986 118.362 120.400 -0.086 0.000 2.157 33 K HA 0.129 4.449 4.320 0.000 0.000 0.207 33 K C 0.871 177.533 176.600 0.105 0.000 1.030 33 K CA 0.349 56.605 56.287 -0.053 0.000 0.965 33 K CB 0.155 32.498 32.500 -0.261 0.000 0.877 33 K HN 0.357 nan 8.250 nan 0.000 0.460 34 H N -1.147 117.845 119.070 -0.130 0.000 3.463 34 H HA 0.532 5.088 4.556 0.000 0.000 0.213 34 H C -0.714 174.473 175.328 -0.235 0.000 1.629 34 H CA -1.114 54.794 56.048 -0.233 0.000 1.681 34 H CB 1.747 31.253 29.762 -0.427 0.000 1.239 34 H HN -0.048 nan 8.280 nan 0.000 0.948 35 I N 0.928 121.384 120.570 -0.190 0.000 2.710 35 I HA 0.106 4.276 4.170 0.000 0.000 0.283 35 I C -1.789 174.254 176.117 -0.124 0.000 1.355 35 I CA -0.369 60.880 61.300 -0.086 0.000 1.094 35 I CB 0.513 38.503 38.000 -0.017 0.000 1.365 35 I HN 0.411 nan 8.210 nan 0.000 0.435 36 Y N 5.854 126.170 120.300 0.026 0.000 2.545 36 Y HA 0.919 5.469 4.550 0.000 0.000 0.324 36 Y C 0.418 176.401 175.900 0.139 0.000 1.220 36 Y CA -0.966 57.195 58.100 0.101 0.000 1.290 36 Y CB 1.481 40.040 38.460 0.165 0.000 1.355 36 Y HN 0.610 nan 8.280 nan 0.000 0.516 37 A N 1.114 124.113 122.820 0.298 0.000 2.560 37 A HA 0.575 4.895 4.320 0.000 0.000 0.300 37 A C -1.732 175.944 177.584 0.153 0.000 1.062 37 A CA -0.939 51.219 52.037 0.202 0.000 0.767 37 A CB 1.050 20.155 19.000 0.175 0.000 1.288 37 A HN 0.726 nan 8.150 nan 0.000 0.396 38 Q N 2.125 121.993 119.800 0.114 0.000 2.305 38 Q HA 0.722 5.062 4.340 0.000 0.000 0.271 38 Q C -1.433 174.600 176.000 0.056 0.000 1.046 38 Q CA -0.741 55.111 55.803 0.081 0.000 0.798 38 Q CB 2.051 30.831 28.738 0.070 0.000 1.286 38 Q HN 0.608 nan 8.270 nan 0.000 0.435 39 I N 4.204 124.806 120.570 0.053 0.000 2.294 39 I HA 0.222 4.392 4.170 0.000 0.000 0.295 39 I C -0.311 175.821 176.117 0.026 0.000 1.098 39 I CA -0.298 61.028 61.300 0.043 0.000 1.277 39 I CB 0.179 38.209 38.000 0.049 0.000 1.434 39 I HN 0.539 nan 8.210 nan 0.000 0.498 40 I N 5.290 125.867 120.570 0.012 0.000 2.488 40 I HA 0.221 4.391 4.170 0.000 0.000 0.299 40 I C -0.135 175.981 176.117 -0.002 0.000 0.984 40 I CA -0.373 60.927 61.300 0.001 0.000 1.250 40 I CB 1.512 39.504 38.000 -0.014 0.000 1.389 40 I HN 0.467 nan 8.210 nan 0.000 0.488 41 D N 3.625 124.024 120.400 -0.003 0.000 2.420 41 D HA 0.293 4.933 4.640 0.000 0.000 0.255 41 D C -0.553 175.742 176.300 -0.009 0.000 1.185 41 D CA -0.425 53.573 54.000 -0.004 0.000 0.904 41 D CB 0.822 41.623 40.800 0.001 0.000 1.102 41 D HN 0.356 nan 8.370 nan 0.000 0.534 42 D N 1.515 121.906 120.400 -0.014 0.000 2.228 42 D HA 0.119 4.759 4.640 0.000 0.000 0.259 42 D C 0.515 176.808 176.300 -0.013 0.000 1.249 42 D CA 0.064 54.054 54.000 -0.017 0.000 0.997 42 D CB 0.225 41.011 40.800 -0.023 0.000 1.151 42 D HN 0.500 nan 8.370 nan 0.000 0.536 43 E N -1.367 118.824 120.200 -0.014 0.000 3.253 43 E HA -0.320 4.030 4.350 0.000 0.000 0.284 43 E C 0.253 176.848 176.600 -0.008 0.000 0.958 43 E CA 0.958 57.352 56.400 -0.011 0.000 0.917 43 E CB -0.545 29.150 29.700 -0.009 0.000 1.466 43 E HN 0.366 nan 8.360 nan 0.000 0.455 44 K N -2.074 118.321 120.400 -0.009 0.000 2.552 44 K HA 0.121 4.441 4.320 0.000 0.000 0.196 44 K C 0.626 177.221 176.600 -0.008 0.000 1.785 44 K CA 0.289 56.572 56.287 -0.007 0.000 1.076 44 K CB 1.232 33.730 32.500 -0.004 0.000 1.559 44 K HN 0.131 nan 8.250 nan 0.000 0.591 45 G N 2.624 111.418 108.800 -0.011 0.000 2.371 45 G HA2 -0.224 3.736 3.960 0.000 0.000 0.299 45 G HA3 -0.224 3.736 3.960 0.000 0.000 0.299 45 G C -0.251 174.643 174.900 -0.010 0.000 1.014 45 G CA 0.614 45.706 45.100 -0.014 0.000 1.097 45 G HN 0.081 nan 8.290 nan 0.000 0.512 46 V N -0.708 119.202 119.914 -0.008 0.000 3.007 46 V HA 0.726 4.846 4.120 0.000 0.000 0.311 46 V C 0.335 176.429 176.094 -0.000 0.000 1.120 46 V CA -0.681 61.617 62.300 -0.003 0.000 0.980 46 V CB 2.340 34.163 31.823 0.000 0.000 1.033 46 V HN 0.349 nan 8.190 nan 0.000 0.429 47 T N 3.506 118.063 114.554 0.004 0.000 2.795 47 T HA 0.499 4.849 4.350 0.000 0.000 0.282 47 T C 0.408 175.117 174.700 0.015 0.000 0.980 47 T CA -0.154 61.953 62.100 0.010 0.000 1.012 47 T CB 1.527 70.404 68.868 0.015 0.000 0.936 47 T HN 0.382 nan 8.240 nan 0.000 0.457 48 L N 3.554 124.789 121.223 0.019 0.000 2.425 48 L HA 0.367 4.707 4.340 0.000 0.000 0.215 48 L C 0.142 177.027 176.870 0.026 0.000 1.065 48 L CA 0.740 55.592 54.840 0.020 0.000 0.842 48 L CB 0.473 42.543 42.059 0.018 0.000 1.033 48 L HN 0.431 nan 8.230 nan 0.000 0.474 49 V N -1.248 118.686 119.914 0.033 0.000 2.888 49 V HA 0.691 4.811 4.120 0.000 0.000 0.309 49 V C -0.861 175.262 176.094 0.050 0.000 1.114 49 V CA -0.707 61.616 62.300 0.038 0.000 0.940 49 V CB 1.983 33.829 31.823 0.039 0.000 1.021 49 V HN 0.154 nan 8.190 nan 0.000 0.426 50 S N 1.593 117.325 115.700 0.054 0.000 2.546 50 S HA 0.965 5.435 4.470 0.000 0.000 0.274 50 S C -0.691 173.951 174.600 0.069 0.000 1.121 50 S CA -0.409 57.834 58.200 0.072 0.000 0.887 50 S CB 2.290 65.538 63.200 0.079 0.000 1.094 50 S HN 1.850 nan 8.310 nan 0.000 0.474 51 A N 1.667 124.537 122.820 0.084 0.000 2.547 51 A HA 0.724 5.044 4.320 0.000 0.000 0.279 51 A C -0.259 177.359 177.584 0.057 0.000 1.088 51 A CA -0.637 51.435 52.037 0.058 0.000 0.796 51 A CB 0.823 19.850 19.000 0.044 0.000 1.308 51 A HN 0.724 nan 8.150 nan 0.000 0.415 52 S N 0.436 116.152 115.700 0.028 0.000 2.669 52 S HA 0.571 5.041 4.470 0.000 0.000 0.270 52 S C 1.415 175.896 174.600 -0.197 0.000 1.225 52 S CA 0.153 58.309 58.200 -0.074 0.000 0.991 52 S CB 1.606 64.780 63.200 -0.042 0.000 0.987 52 S HN 0.994 nan 8.310 nan 0.000 0.552 53 S N 0.050 115.512 115.700 -0.397 0.000 2.272 53 S HA 0.133 4.603 4.470 0.000 0.000 0.161 53 S C 1.362 175.705 174.600 -0.427 0.000 1.293 53 S CA 0.158 58.135 58.200 -0.371 0.000 2.027 53 S CB -0.559 62.397 63.200 -0.406 0.000 0.565 53 S HN 0.511 nan 8.310 nan 0.000 0.364 54 L N 1.681 122.447 121.223 -0.762 0.000 2.622 54 L HA 0.214 4.554 4.340 0.000 0.000 0.233 54 L C 2.110 178.729 176.870 -0.419 0.000 1.156 54 L CA 1.022 55.435 54.840 -0.712 0.000 0.866 54 L CB -1.701 39.668 42.059 -1.150 0.000 0.980 54 L HN 0.606 nan 8.230 nan 0.000 0.448 55 A N -0.698 121.931 122.820 -0.319 0.000 2.278 55 A HA 0.084 4.404 4.320 0.000 0.000 0.212 55 A C 1.753 179.306 177.584 -0.052 0.000 1.213 55 A CA 0.274 52.267 52.037 -0.074 0.000 0.840 55 A CB -0.092 18.943 19.000 0.059 0.000 0.866 55 A HN 0.428 nan 8.150 nan 0.000 0.489 56 L N -2.549 118.611 121.223 -0.104 0.000 3.386 56 L HA 0.308 4.648 4.340 0.000 0.000 0.307 56 L C -1.049 175.773 176.870 -0.081 0.000 1.235 56 L CA -0.313 54.489 54.840 -0.064 0.000 1.056 56 L CB 0.426 42.450 42.059 -0.058 0.000 1.453 56 L HN 0.004 nan 8.230 nan 0.000 0.615 57 K N 1.038 121.366 120.400 -0.119 0.000 7.314 57 K HA -0.126 4.194 4.320 0.000 0.000 0.694 57 K C -1.048 175.482 176.600 -0.116 0.000 2.568 57 K CA 0.888 57.105 56.287 -0.115 0.000 1.889 57 K CB -1.039 31.421 32.500 -0.068 0.000 2.060 57 K HN 0.332 nan 8.250 nan 0.000 0.284 58 L N 0.124 121.267 121.223 -0.133 0.000 3.041 58 L HA 0.422 4.762 4.340 0.000 0.000 0.278 58 L C 0.216 177.026 176.870 -0.100 0.000 1.051 58 L CA -0.590 54.184 54.840 -0.110 0.000 0.957 58 L CB 1.015 42.999 42.059 -0.125 0.000 1.538 58 L HN 0.671 nan 8.230 nan 0.000 0.393 59 K N -0.352 120.001 120.400 -0.078 0.000 2.186 59 K HA 0.106 4.426 4.320 0.000 0.000 0.250 59 K C 0.691 177.253 176.600 -0.064 0.000 1.044 59 K CA 1.515 57.766 56.287 -0.062 0.000 0.795 59 K CB -0.119 32.350 32.500 -0.051 0.000 1.052 59 K HN 0.822 nan 8.250 nan 0.000 0.535 60 G N 0.046 108.818 108.800 -0.046 0.000 3.044 60 G HA2 -0.060 3.900 3.960 0.000 0.000 0.223 60 G HA3 -0.060 3.900 3.960 0.000 0.000 0.223 60 G C 0.614 175.495 174.900 -0.031 0.000 1.123 60 G CA -0.158 44.920 45.100 -0.037 0.000 0.765 60 G HN 0.550 nan 8.290 nan 0.000 0.546 61 N N 0.230 118.909 118.700 -0.035 0.000 2.285 61 N HA 0.172 4.912 4.740 0.000 0.000 0.278 61 N C 0.998 176.488 175.510 -0.033 0.000 1.289 61 N CA 0.077 53.108 53.050 -0.031 0.000 0.934 61 N CB 0.658 39.124 38.487 -0.034 0.000 1.048 61 N HN -0.121 nan 8.380 nan 0.000 0.499 62 K N -0.853 119.526 120.400 -0.034 0.000 2.431 62 K HA 0.071 4.391 4.320 0.000 0.000 0.213 62 K C 1.951 178.525 176.600 -0.044 0.000 1.258 62 K CA 0.958 57.225 56.287 -0.033 0.000 0.845 62 K CB -1.022 31.463 32.500 -0.025 0.000 1.498 62 K HN 0.693 nan 8.250 nan 0.000 0.451 63 T N 0.620 115.144 114.554 -0.051 0.000 2.701 63 T HA -0.096 4.254 4.350 0.000 0.000 0.263 63 T C 1.771 176.437 174.700 -0.057 0.000 1.040 63 T CA 1.303 63.365 62.100 -0.064 0.000 1.147 63 T CB -0.302 68.517 68.868 -0.080 0.000 0.865 63 T HN 0.008 nan 8.240 nan 0.000 0.426 64 E N 1.121 121.291 120.200 -0.051 0.000 2.097 64 E HA -0.078 4.272 4.350 0.000 0.000 0.196 64 E C 2.344 178.916 176.600 -0.047 0.000 1.000 64 E CA 1.084 57.456 56.400 -0.046 0.000 0.804 64 E CB -0.924 28.752 29.700 -0.040 0.000 0.740 64 E HN 0.422 nan 8.360 nan 0.000 0.454 65 V N 0.804 120.687 119.914 -0.052 0.000 2.407 65 V HA -0.292 3.828 4.120 0.000 0.000 0.248 65 V C 2.186 178.247 176.094 -0.055 0.000 1.055 65 V CA 1.691 63.954 62.300 -0.061 0.000 1.049 65 V CB -0.973 30.804 31.823 -0.076 0.000 0.662 65 V HN 0.352 nan 8.190 nan 0.000 0.455 66 A N 0.075 122.867 122.820 -0.046 0.000 1.851 66 A HA -0.244 4.076 4.320 0.000 0.000 0.216 66 A C 2.427 179.997 177.584 -0.024 0.000 1.195 66 A CA 1.985 54.004 52.037 -0.029 0.000 0.622 66 A CB -0.570 18.411 19.000 -0.031 0.000 0.831 66 A HN 0.449 nan 8.150 nan 0.000 0.444 67 R N -0.586 119.894 120.500 -0.034 0.000 2.094 67 R HA -0.202 4.138 4.340 0.000 0.000 0.239 67 R C 2.572 178.859 176.300 -0.022 0.000 1.137 67 R CA 2.009 58.091 56.100 -0.030 0.000 0.943 67 R CB -0.527 29.752 30.300 -0.036 0.000 0.850 67 R HN 0.739 nan 8.270 nan 0.000 0.433 68 Q N -0.083 119.699 119.800 -0.029 0.000 2.061 68 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 68 Q C 2.155 178.141 176.000 -0.024 0.000 0.984 68 Q CA 1.588 57.374 55.803 -0.028 0.000 0.846 68 Q CB -0.343 28.373 28.738 -0.037 0.000 0.902 68 Q HN 0.206 nan 8.270 nan 0.000 0.421 69 V N 0.873 120.769 119.914 -0.029 0.000 3.078 69 V HA -0.090 4.030 4.120 0.000 0.000 0.265 69 V C 1.653 177.752 176.094 0.008 0.000 1.122 69 V CA 1.745 64.031 62.300 -0.022 0.000 1.141 69 V CB -0.557 31.240 31.823 -0.043 0.000 0.735 69 V HN 0.449 nan 8.190 nan 0.000 0.498 70 G N -0.021 108.785 108.800 0.010 0.000 2.547 70 G HA2 -0.158 3.802 3.960 0.000 0.000 0.214 70 G HA3 -0.158 3.802 3.960 0.000 0.000 0.214 70 G C 1.572 176.486 174.900 0.023 0.000 1.254 70 G CA 0.577 45.694 45.100 0.028 0.000 0.817 70 G HN 0.438 nan 8.290 nan 0.000 0.551 71 R N 0.735 121.240 120.500 0.009 0.000 2.140 71 R HA -0.185 4.155 4.340 0.000 0.000 0.250 71 R C 2.953 179.260 176.300 0.011 0.000 1.150 71 R CA 1.318 57.423 56.100 0.008 0.000 0.966 71 R CB -0.643 29.657 30.300 -0.001 0.000 0.869 71 R HN 0.352 nan 8.270 nan 0.000 0.445 72 A N 1.595 124.419 122.820 0.007 0.000 1.859 72 A HA -0.246 4.074 4.320 0.000 0.000 0.218 72 A C 2.212 179.808 177.584 0.019 0.000 1.209 72 A CA 1.653 53.694 52.037 0.008 0.000 0.639 72 A CB -0.893 18.107 19.000 0.000 0.000 0.835 72 A HN 0.318 nan 8.150 nan 0.000 0.450 73 L N -0.955 120.286 121.223 0.030 0.000 1.971 73 L HA -0.256 4.084 4.340 0.000 0.000 0.215 73 L C 3.053 179.947 176.870 0.040 0.000 1.072 73 L CA 1.683 56.548 54.840 0.042 0.000 0.758 73 L CB -0.503 41.594 42.059 0.063 0.000 0.889 73 L HN 0.480 nan 8.230 nan 0.000 0.433 74 A N -0.767 122.077 122.820 0.040 0.000 1.927 74 A HA -0.336 3.984 4.320 0.000 0.000 0.220 74 A C 2.184 179.783 177.584 0.026 0.000 1.185 74 A CA 2.249 54.307 52.037 0.035 0.000 0.639 74 A CB -0.759 18.259 19.000 0.031 0.000 0.820 74 A HN 0.630 nan 8.150 nan 0.000 0.451 75 E N -0.014 120.198 120.200 0.020 0.000 2.001 75 E HA -0.250 4.100 4.350 0.000 0.000 0.195 75 E C 1.986 178.596 176.600 0.017 0.000 1.002 75 E CA 1.643 58.052 56.400 0.015 0.000 0.819 75 E CB -0.211 29.495 29.700 0.011 0.000 0.769 75 E HN 0.652 nan 8.360 nan 0.000 0.454 76 K N 0.440 120.851 120.400 0.019 0.000 2.127 76 K HA -0.227 4.093 4.320 0.000 0.000 0.208 76 K C 2.160 178.773 176.600 0.022 0.000 1.047 76 K CA 1.255 57.554 56.287 0.020 0.000 0.927 76 K CB -0.307 32.207 32.500 0.023 0.000 0.716 76 K HN 0.175 nan 8.250 nan 0.000 0.450 77 A N 2.061 124.897 122.820 0.027 0.000 1.829 77 A HA -0.171 4.149 4.320 0.000 0.000 0.216 77 A C 2.178 179.776 177.584 0.023 0.000 1.207 77 A CA 1.460 53.514 52.037 0.028 0.000 0.622 77 A CB -1.010 18.011 19.000 0.035 0.000 0.846 77 A HN 0.202 nan 8.150 nan 0.000 0.447 78 L N -0.641 120.595 121.223 0.021 0.000 2.151 78 L HA -0.331 4.009 4.340 0.000 0.000 0.215 78 L C 3.010 179.889 176.870 0.014 0.000 1.084 78 L CA 1.147 55.998 54.840 0.017 0.000 0.764 78 L CB -0.737 41.331 42.059 0.015 0.000 0.891 78 L HN 0.542 nan 8.230 nan 0.000 0.435 79 A N -0.194 122.635 122.820 0.014 0.000 1.948 79 A HA -0.196 4.124 4.320 0.000 0.000 0.220 79 A C 2.156 179.747 177.584 0.012 0.000 1.177 79 A CA 1.580 53.624 52.037 0.012 0.000 0.636 79 A CB -0.521 18.487 19.000 0.012 0.000 0.815 79 A HN 0.444 nan 8.150 nan 0.000 0.449 80 L N -1.657 119.574 121.223 0.014 0.000 2.592 80 L HA 0.222 4.562 4.340 0.000 0.000 0.227 80 L C 1.520 178.397 176.870 0.013 0.000 1.127 80 L CA 0.548 55.396 54.840 0.013 0.000 0.884 80 L CB 0.130 42.198 42.059 0.015 0.000 1.065 80 L HN 0.618 nan 8.230 nan 0.000 0.457 81 G N 0.267 109.075 108.800 0.013 0.000 2.141 81 G HA2 -0.223 3.737 3.960 0.000 0.000 0.231 81 G HA3 -0.223 3.737 3.960 0.000 0.000 0.231 81 G C 0.276 175.184 174.900 0.015 0.000 0.984 81 G CA -0.448 44.659 45.100 0.013 0.000 0.660 81 G HN 0.134 nan 8.290 nan 0.000 0.525 82 I N 1.601 122.182 120.570 0.018 0.000 2.352 82 I HA 0.144 4.314 4.170 0.000 0.000 0.303 82 I C 1.445 177.576 176.117 0.023 0.000 1.194 82 I CA 0.499 61.812 61.300 0.022 0.000 1.518 82 I CB 0.286 38.302 38.000 0.026 0.000 1.489 82 I HN 0.285 nan 8.210 nan 0.000 0.702 83 K N 5.229 125.641 120.400 0.020 0.000 1.995 83 K HA -0.003 4.317 4.320 0.000 0.000 0.207 83 K C 0.646 177.261 176.600 0.024 0.000 1.041 83 K CA 0.771 57.070 56.287 0.020 0.000 0.942 83 K CB 0.401 32.910 32.500 0.016 0.000 0.731 83 K HN 0.647 nan 8.250 nan 0.000 0.439 84 Q N 1.055 120.869 119.800 0.024 0.000 2.266 84 Q HA 0.464 4.804 4.340 0.000 0.000 0.261 84 Q C -0.325 175.696 176.000 0.035 0.000 0.985 84 Q CA -0.854 54.966 55.803 0.028 0.000 0.873 84 Q CB 2.287 31.039 28.738 0.022 0.000 1.306 84 Q HN 0.126 nan 8.270 nan 0.000 0.447 85 V N -2.900 117.042 119.914 0.047 0.000 3.089 85 V HA 0.982 5.102 4.120 0.000 0.000 0.312 85 V C -1.441 174.694 176.094 0.068 0.000 1.433 85 V CA -0.679 61.654 62.300 0.056 0.000 1.025 85 V CB 1.237 33.104 31.823 0.073 0.000 1.077 85 V HN 1.045 nan 8.190 nan 0.000 0.478 86 A N 0.027 122.896 122.820 0.082 0.000 2.422 86 A HA 0.837 5.157 4.320 0.000 0.000 0.302 86 A C -1.375 176.306 177.584 0.161 0.000 1.041 86 A CA -0.416 51.680 52.037 0.098 0.000 0.708 86 A CB 1.455 20.483 19.000 0.046 0.000 1.257 86 A HN 1.254 nan 8.150 nan 0.000 0.414 87 F N 2.138 122.106 119.950 0.030 0.000 2.427 87 F HA 0.402 4.929 4.527 -0.000 0.000 0.352 87 F C 0.544 176.374 175.800 0.050 0.000 1.100 87 F CA 0.042 58.081 58.000 0.064 0.000 1.191 87 F CB 0.817 39.880 39.000 0.104 0.000 1.128 87 F HN 0.793 nan 8.300 nan 0.000 0.533 88 D N 2.745 122.703 120.400 -0.737 0.000 2.733 88 D HA 0.238 4.878 4.640 0.000 0.000 0.239 88 D C -0.445 175.454 176.300 -0.669 0.000 1.225 88 D CA 0.032 53.683 54.000 -0.582 0.000 1.168 88 D CB 0.389 40.979 40.800 -0.349 0.000 1.110 88 D HN 0.484 nan 8.370 nan 0.000 0.440 89 R N -0.761 119.478 120.500 -0.435 0.000 2.288 89 R HA -0.104 4.236 4.340 0.000 0.000 0.345 89 R C 0.813 176.913 176.300 -0.334 0.000 1.094 89 R CA 0.787 56.749 56.100 -0.230 0.000 0.897 89 R CB -1.412 28.868 30.300 -0.033 0.000 2.636 89 R HN 0.464 nan 8.270 nan 0.000 0.491 90 G N 4.617 113.209 108.800 -0.346 0.000 2.679 90 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 90 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 90 G C -0.902 173.772 174.900 -0.377 0.000 1.267 90 G CA 0.778 45.615 45.100 -0.438 0.000 0.799 90 G HN 0.633 nan 8.290 nan 0.000 0.606 91 P HA -0.051 nan 4.420 nan 0.000 0.247 91 P C 1.293 178.760 177.300 0.280 0.000 1.225 91 P CA 0.821 63.868 63.100 -0.088 0.000 0.768 91 P CB -0.317 31.164 31.700 -0.366 0.000 1.020 92 Y N 1.080 121.375 120.300 -0.009 0.000 1.987 92 Y HA -0.323 4.227 4.550 -0.000 0.000 0.222 92 Y C 1.269 177.250 175.900 0.134 0.000 1.222 92 Y CA 1.383 59.533 58.100 0.084 0.000 1.007 92 Y CB -2.290 36.238 38.460 0.113 0.000 0.811 92 Y HN 0.076 nan 8.280 nan 0.000 0.530 93 K N -1.398 118.935 120.400 -0.112 0.000 3.235 93 K HA -0.243 4.077 4.320 0.000 0.000 0.273 93 K C -0.636 175.852 176.600 -0.187 0.000 1.183 93 K CA 0.884 57.034 56.287 -0.228 0.000 0.807 93 K CB -2.478 30.039 32.500 0.028 0.000 1.297 93 K HN 0.632 nan 8.250 nan 0.000 0.508 94 Y N 1.212 121.184 120.300 -0.547 0.000 2.421 94 Y HA -0.157 4.393 4.550 0.000 0.000 0.424 94 Y C 0.462 176.380 175.900 0.029 0.000 1.157 94 Y CA 2.257 60.266 58.100 -0.153 0.000 1.624 94 Y CB -0.264 38.089 38.460 -0.177 0.000 1.127 94 Y HN 0.508 nan 8.280 nan 0.000 0.443 95 H N 2.212 121.091 119.070 -0.318 0.000 2.865 95 H HA 0.432 4.988 4.556 0.000 0.000 0.265 95 H C 1.069 176.271 175.328 -0.210 0.000 1.477 95 H CA -0.172 55.728 56.048 -0.247 0.000 1.157 95 H CB 0.195 29.895 29.762 -0.104 0.000 1.858 95 H HN 0.567 nan 8.280 nan 0.000 0.594 96 G N 1.271 109.467 108.800 -1.007 0.000 2.928 96 G HA2 -0.446 3.514 3.960 0.000 0.000 0.329 96 G HA3 -0.446 3.514 3.960 0.000 0.000 0.329 96 G C 0.934 175.648 174.900 -0.309 0.000 1.006 96 G CA 2.022 46.745 45.100 -0.628 0.000 0.883 96 G HN 0.994 nan 8.290 nan 0.000 0.946 97 R N 1.565 121.959 120.500 -0.176 0.000 2.479 97 R HA 0.078 4.418 4.340 0.000 0.000 0.212 97 R C 0.487 176.736 176.300 -0.084 0.000 1.367 97 R CA 0.462 56.508 56.100 -0.089 0.000 1.290 97 R CB -2.008 28.285 30.300 -0.013 0.000 0.876 97 R HN 0.418 nan 8.270 nan 0.000 0.486 98 V N 2.500 122.294 119.914 -0.199 0.000 2.434 98 V HA -0.045 4.075 4.120 0.000 0.000 0.281 98 V C 0.998 176.998 176.094 -0.156 0.000 1.005 98 V CA 0.469 62.603 62.300 -0.275 0.000 1.089 98 V CB 0.086 31.612 31.823 -0.494 0.000 0.978 98 V HN 0.339 nan 8.190 nan 0.000 0.474 99 K N 4.778 125.127 120.400 -0.085 0.000 3.006 99 K HA 0.278 4.598 4.320 0.000 0.000 0.265 99 K C 0.851 177.405 176.600 -0.078 0.000 1.279 99 K CA -0.065 56.200 56.287 -0.037 0.000 1.229 99 K CB 0.147 32.685 32.500 0.064 0.000 1.555 99 K HN 0.788 nan 8.250 nan 0.000 0.300 100 A N 2.568 125.331 122.820 -0.095 0.000 3.125 100 A HA 0.054 4.374 4.320 0.000 0.000 0.272 100 A C 0.285 177.844 177.584 -0.042 0.000 1.976 100 A CA -0.275 51.720 52.037 -0.070 0.000 1.502 100 A CB -1.045 17.918 19.000 -0.061 0.000 0.959 100 A HN 0.502 nan 8.150 nan 0.000 0.608 101 L N -1.298 119.907 121.223 -0.031 0.000 2.399 101 L HA 0.834 5.174 4.340 0.000 0.000 0.266 101 L C 0.918 177.784 176.870 -0.007 0.000 1.114 101 L CA -0.076 54.758 54.840 -0.012 0.000 0.804 101 L CB -0.102 41.960 42.059 0.006 0.000 1.146 101 L HN 0.342 nan 8.230 nan 0.000 0.451 102 A N 0.961 123.779 122.820 -0.003 0.000 3.154 102 A HA 0.049 4.369 4.320 0.000 0.000 0.157 102 A C 1.220 178.807 177.584 0.005 0.000 0.966 102 A CA 1.002 53.038 52.037 -0.001 0.000 1.076 102 A CB -0.862 18.138 19.000 -0.000 0.000 0.868 102 A HN 0.971 nan 8.150 nan 0.000 0.549 103 E N -0.771 119.434 120.200 0.008 0.000 3.744 103 E HA -0.310 4.040 4.350 0.000 0.000 0.438 103 E C 1.089 177.699 176.600 0.017 0.000 1.666 103 E CA 1.552 57.960 56.400 0.013 0.000 1.743 103 E CB -1.995 27.715 29.700 0.017 0.000 1.480 103 E HN 1.836 nan 8.360 nan 0.000 0.376 104 G N 0.750 109.565 108.800 0.025 0.000 2.819 104 G HA2 -0.011 3.949 3.960 0.000 0.000 0.339 104 G HA3 -0.011 3.949 3.960 0.000 0.000 0.339 104 G C 0.326 175.242 174.900 0.026 0.000 0.136 104 G CA 0.783 45.902 45.100 0.032 0.000 1.240 104 G HN 0.875 nan 8.290 nan 0.000 0.499 105 A N 3.893 126.729 122.820 0.026 0.000 3.117 105 A HA 0.445 4.765 4.320 0.000 0.000 0.255 105 A C 1.586 179.186 177.584 0.026 0.000 1.583 105 A CA -0.063 51.986 52.037 0.021 0.000 1.234 105 A CB -0.017 18.994 19.000 0.018 0.000 1.076 105 A HN 0.647 nan 8.150 nan 0.000 0.653 106 R N 0.340 120.859 120.500 0.032 0.000 2.577 106 R HA 0.145 4.485 4.340 0.000 0.000 0.344 106 R C 0.587 176.900 176.300 0.020 0.000 1.037 106 R CA 0.502 56.626 56.100 0.041 0.000 1.102 106 R CB -0.434 29.912 30.300 0.077 0.000 1.313 106 R HN 0.686 nan 8.270 nan 0.000 0.561 107 E N -0.087 120.118 120.200 0.009 0.000 3.365 107 E HA -0.288 4.062 4.350 0.000 0.000 0.433 107 E C 0.488 177.076 176.600 -0.021 0.000 1.581 107 E CA 2.641 59.039 56.400 -0.005 0.000 1.316 107 E CB -1.664 28.033 29.700 -0.006 0.000 1.452 107 E HN 0.444 nan 8.360 nan 0.000 0.452 108 G N 1.195 109.973 108.800 -0.037 0.000 2.113 108 G HA2 0.143 4.103 3.960 0.000 0.000 0.259 108 G HA3 0.143 4.103 3.960 0.000 0.000 0.259 108 G C 0.557 175.416 174.900 -0.068 0.000 0.734 108 G CA 1.871 46.928 45.100 -0.072 0.000 0.919 108 G HN 1.113 nan 8.290 nan 0.000 0.431 109 G N 0.000 108.779 108.800 -0.035 0.000 5.446 109 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 109 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 109 G CA 0.000 nan 45.100 nan 0.000 0.502 109 G HN 0.000 nan 8.290 nan 0.000 0.925