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 2es9_1_A DATA FIRST_RESID 11 DATA SEQUENCE TAIEKALDFI GGXNTSASVP HSXDESTAKG ILKYLHDLGV PVSPEVVVAR DATA SEQUENCE GEQEGWNPEF TKKVAGWAEK VASGNRILIK NPEYFSTYXQ EQLKELVLEH 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 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.604 174.700 -0.161 0.000 1.109 11 T CA 0.000 62.025 62.100 -0.125 0.000 1.349 11 T CB 0.000 68.843 68.868 -0.042 0.000 0.612 12 A N 1.394 124.077 122.820 -0.228 0.000 1.908 12 A HA 0.070 4.391 4.320 0.000 0.000 0.218 12 A C 2.150 179.670 177.584 -0.106 0.000 1.181 12 A CA 1.973 53.923 52.037 -0.145 0.000 0.627 12 A CB -0.878 18.048 19.000 -0.123 0.000 0.818 12 A HN 0.766 nan 8.150 nan 0.000 0.445 13 I N -0.515 120.005 120.570 -0.083 0.000 2.226 13 I HA -0.258 3.912 4.170 0.000 0.000 0.245 13 I C 2.482 178.568 176.117 -0.051 0.000 1.100 13 I CA 1.608 62.881 61.300 -0.046 0.000 1.374 13 I CB -0.452 37.533 38.000 -0.025 0.000 1.057 13 I HN 0.423 nan 8.210 nan 0.000 0.413 14 E N 0.668 120.833 120.200 -0.058 0.000 2.077 14 E HA -0.265 4.085 4.350 0.000 0.000 0.193 14 E C 2.066 178.604 176.600 -0.103 0.000 0.989 14 E CA 1.058 57.429 56.400 -0.048 0.000 0.800 14 E CB -0.040 29.642 29.700 -0.029 0.000 0.746 14 E HN 0.165 nan 8.360 nan 0.000 0.452 15 K N 1.120 121.408 120.400 -0.186 0.000 2.097 15 K HA -0.073 4.247 4.320 0.000 0.000 0.205 15 K C 1.824 178.018 176.600 -0.678 0.000 1.050 15 K CA 1.266 57.317 56.287 -0.393 0.000 0.938 15 K CB -0.382 31.882 32.500 -0.393 0.000 0.718 15 K HN 0.115 nan 8.250 nan 0.000 0.442 16 A N 0.544 123.126 122.820 -0.397 0.000 1.877 16 A HA -0.124 4.196 4.320 0.000 0.000 0.216 16 A C 2.167 179.727 177.584 -0.039 0.000 1.186 16 A CA 1.631 53.535 52.037 -0.221 0.000 0.620 16 A CB -0.721 18.266 19.000 -0.022 0.000 0.822 16 A HN 0.309 nan 8.150 nan 0.000 0.443 17 L N -0.530 120.701 121.223 0.014 0.000 2.201 17 L HA -0.167 4.173 4.340 0.000 0.000 0.212 17 L C 1.985 178.981 176.870 0.210 0.000 1.105 17 L CA 1.111 56.051 54.840 0.167 0.000 0.775 17 L CB -0.583 41.558 42.059 0.136 0.000 0.913 17 L HN 0.354 nan 8.230 nan 0.000 0.440 18 D N 0.164 120.606 120.400 0.070 0.000 2.084 18 D HA -0.168 4.472 4.640 0.000 0.000 0.196 18 D C 2.230 178.688 176.300 0.264 0.000 0.985 18 D CA 1.336 55.414 54.000 0.130 0.000 0.826 18 D CB -0.245 40.578 40.800 0.039 0.000 0.978 18 D HN 0.292 nan 8.370 nan 0.000 0.456 19 F N 0.978 121.012 119.950 0.139 0.000 2.091 19 F HA -0.215 4.312 4.527 0.000 0.000 0.299 19 F C 2.460 178.317 175.800 0.094 0.000 1.103 19 F CA 0.154 58.228 58.000 0.124 0.000 1.228 19 F CB -0.123 38.966 39.000 0.148 0.000 0.984 19 F HN -0.042 nan 8.300 nan 0.000 0.477 20 I N 0.452 121.211 120.570 0.315 0.000 2.286 20 I HA -0.191 3.979 4.170 0.000 0.000 0.248 20 I C 2.751 178.827 176.117 -0.068 0.000 1.115 20 I CA 1.600 62.996 61.300 0.161 0.000 1.392 20 I CB -2.071 36.059 38.000 0.217 0.000 1.065 20 I HN 0.097 nan 8.210 nan 0.000 0.418 21 G N 0.339 109.190 108.800 0.084 0.000 2.471 21 G HA2 0.005 3.965 3.960 0.000 0.000 0.219 21 G HA3 0.005 3.965 3.960 0.000 0.000 0.219 21 G C 1.009 175.881 174.900 -0.047 0.000 1.125 21 G CA 0.644 45.768 45.100 0.040 0.000 0.775 21 G HN 0.506 nan 8.290 nan 0.000 0.548 25 T N -2.522 111.415 114.554 -1.028 0.000 2.929 25 T HA -0.099 4.251 4.350 0.000 0.000 0.271 25 T C 1.571 175.732 174.700 -0.899 0.000 1.085 25 T CA 1.387 62.499 62.100 -1.647 0.000 1.125 25 T CB -0.054 67.991 68.868 -1.372 0.000 0.874 25 T HN 0.182 nan 8.240 nan 0.000 0.494 26 S N 1.533 116.939 115.700 -0.490 0.000 2.453 26 S HA 0.414 4.884 4.470 0.000 0.000 0.231 26 S C 1.290 175.782 174.600 -0.180 0.000 1.005 26 S CA 0.249 58.309 58.200 -0.233 0.000 0.949 26 S CB -0.407 62.705 63.200 -0.146 0.000 0.774 26 S HN 0.892 nan 8.310 nan 0.000 0.510 27 A N 1.221 123.887 122.820 -0.256 0.000 2.440 27 A HA 0.418 4.738 4.320 0.000 0.000 0.251 27 A C 1.255 178.846 177.584 0.012 0.000 1.089 27 A CA -0.310 51.646 52.037 -0.135 0.000 0.779 27 A CB 0.247 19.088 19.000 -0.265 0.000 1.022 27 A HN 0.234 nan 8.150 nan 0.000 0.492 28 S N 0.661 116.382 115.700 0.035 0.000 2.387 28 S HA -0.014 4.456 4.470 0.000 0.000 0.226 28 S C 0.614 175.261 174.600 0.079 0.000 1.026 28 S CA 1.057 59.297 58.200 0.068 0.000 0.972 28 S CB -0.025 63.199 63.200 0.041 0.000 0.814 28 S HN 0.558 nan 8.310 nan 0.000 0.477 29 V N 3.615 123.572 119.914 0.072 0.000 2.350 29 V HA 0.340 4.460 4.120 0.000 0.000 0.285 29 V C -2.593 173.565 176.094 0.107 0.000 1.014 29 V CA -2.207 60.143 62.300 0.083 0.000 0.831 29 V CB 1.077 32.949 31.823 0.082 0.000 1.000 29 V HN 0.091 nan 8.190 nan 0.000 0.433 30 P HA 0.095 nan 4.420 nan 0.000 0.265 30 P C -0.103 177.302 177.300 0.174 0.000 1.187 30 P CA 0.208 63.434 63.100 0.209 0.000 0.766 30 P CB 0.208 32.107 31.700 0.332 0.000 0.820 31 H N 0.211 119.357 119.070 0.127 0.000 2.771 31 H HA 0.127 4.683 4.556 0.000 0.000 0.364 31 H C 1.053 176.387 175.328 0.009 0.000 1.133 31 H CA -0.404 55.668 56.048 0.041 0.000 1.423 31 H CB 0.520 30.277 29.762 -0.009 0.000 1.425 31 H HN 0.423 nan 8.280 nan 0.000 0.606 35 E N 1.373 121.568 120.200 -0.008 0.000 2.031 35 E HA -0.106 4.244 4.350 0.000 0.000 0.193 35 E C 1.558 177.931 176.600 -0.378 0.000 0.994 35 E CA 1.681 57.922 56.400 -0.266 0.000 0.800 35 E CB 0.144 29.714 29.700 -0.217 0.000 0.752 35 E HN -0.017 nan 8.360 nan 0.000 0.447 36 S N -0.204 115.387 115.700 -0.180 0.000 2.383 36 S HA -0.146 4.324 4.470 0.000 0.000 0.229 36 S C 1.989 176.561 174.600 -0.046 0.000 1.030 36 S CA 1.640 59.787 58.200 -0.089 0.000 1.002 36 S CB -0.346 62.925 63.200 0.118 0.000 0.829 36 S HN 0.382 nan 8.310 nan 0.000 0.467 37 T N 1.877 116.439 114.554 0.012 0.000 2.812 37 T HA 0.088 4.438 4.350 0.000 0.000 0.264 37 T C 2.140 176.823 174.700 -0.029 0.000 1.042 37 T CA 1.042 63.185 62.100 0.072 0.000 1.140 37 T CB -0.379 68.563 68.868 0.124 0.000 0.870 37 T HN 0.438 nan 8.240 nan 0.000 0.445 38 A N 1.935 124.733 122.820 -0.037 0.000 1.873 38 A HA -0.090 4.230 4.320 0.000 0.000 0.215 38 A C 2.246 179.769 177.584 -0.101 0.000 1.186 38 A CA 1.426 53.467 52.037 0.007 0.000 0.616 38 A CB -0.394 18.692 19.000 0.143 0.000 0.823 38 A HN 0.417 nan 8.150 nan 0.000 0.442 39 K N -0.722 119.513 120.400 -0.275 0.000 2.097 39 K HA -0.096 4.224 4.320 0.000 0.000 0.206 39 K C 2.122 178.562 176.600 -0.266 0.000 1.049 39 K CA 1.053 57.157 56.287 -0.305 0.000 0.933 39 K CB -0.432 31.782 32.500 -0.476 0.000 0.717 39 K HN 0.473 nan 8.250 nan 0.000 0.442 40 G N 1.663 110.257 108.800 -0.343 0.000 2.421 40 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 40 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 40 G C 1.524 175.817 174.900 -1.013 0.000 1.171 40 G CA 0.726 45.458 45.100 -0.612 0.000 0.775 40 G HN 0.131 nan 8.290 nan 0.000 0.543 41 I N 0.457 120.514 120.570 -0.855 0.000 2.163 41 I HA -0.173 3.997 4.170 0.000 0.000 0.243 41 I C 2.752 178.790 176.117 -0.132 0.000 1.085 41 I CA 0.810 61.838 61.300 -0.454 0.000 1.347 41 I CB -0.251 37.727 38.000 -0.037 0.000 1.044 41 I HN 0.136 nan 8.210 nan 0.000 0.408 42 L N 0.498 121.670 121.223 -0.085 0.000 2.017 42 L HA -0.235 4.105 4.340 0.000 0.000 0.208 42 L C 2.668 179.550 176.870 0.020 0.000 1.073 42 L CA 1.536 56.381 54.840 0.008 0.000 0.745 42 L CB -0.687 41.392 42.059 0.034 0.000 0.894 42 L HN 0.239 nan 8.230 nan 0.000 0.432 43 K N -0.455 119.925 120.400 -0.033 0.000 2.057 43 K HA -0.260 4.060 4.320 0.000 0.000 0.207 43 K C 2.359 179.012 176.600 0.088 0.000 1.049 43 K CA 1.576 57.868 56.287 0.009 0.000 0.931 43 K CB -0.277 32.209 32.500 -0.024 0.000 0.714 43 K HN 0.116 nan 8.250 nan 0.000 0.440 44 Y N 1.605 121.877 120.300 -0.048 0.000 2.145 44 Y HA -0.184 4.366 4.550 0.000 0.000 0.286 44 Y C 1.817 177.768 175.900 0.085 0.000 1.145 44 Y CA 1.562 59.701 58.100 0.063 0.000 1.148 44 Y CB -0.242 38.320 38.460 0.169 0.000 0.981 44 Y HN 0.012 nan 8.280 nan 0.000 0.507 45 L N -0.874 120.362 121.223 0.021 0.000 2.093 45 L HA -0.254 4.086 4.340 0.000 0.000 0.208 45 L C 2.634 179.465 176.870 -0.065 0.000 1.085 45 L CA 1.621 56.428 54.840 -0.055 0.000 0.755 45 L CB -0.831 41.251 42.059 0.039 0.000 0.904 45 L HN 0.394 nan 8.230 nan 0.000 0.435 46 H N 0.551 119.579 119.070 -0.071 0.000 2.353 46 H HA -0.173 4.383 4.556 0.000 0.000 0.300 46 H C 1.528 176.807 175.328 -0.080 0.000 1.090 46 H CA 1.773 57.788 56.048 -0.056 0.000 1.327 46 H CB 0.228 29.974 29.762 -0.027 0.000 1.383 46 H HN 0.331 nan 8.280 nan 0.000 0.508 47 D N 0.608 121.023 120.400 0.026 0.000 2.219 47 D HA -0.088 4.552 4.640 0.000 0.000 0.205 47 D C 2.210 178.418 176.300 -0.153 0.000 0.970 47 D CA 0.360 54.339 54.000 -0.036 0.000 0.851 47 D CB -0.082 40.701 40.800 -0.028 0.000 0.943 47 D HN 0.386 nan 8.370 nan 0.000 0.488 48 L N -0.452 120.617 121.223 -0.256 0.000 2.599 48 L HA 0.118 4.458 4.340 0.000 0.000 0.230 48 L C 1.344 178.112 176.870 -0.169 0.000 1.141 48 L CA 0.437 55.127 54.840 -0.249 0.000 0.877 48 L CB -0.107 41.744 42.059 -0.347 0.000 1.009 48 L HN 0.142 nan 8.230 nan 0.000 0.447 49 G N 0.172 108.862 108.800 -0.184 0.000 2.141 49 G HA2 -0.233 3.727 3.960 0.000 0.000 0.242 49 G HA3 -0.233 3.727 3.960 0.000 0.000 0.242 49 G C 0.153 174.961 174.900 -0.153 0.000 0.982 49 G CA 0.074 45.070 45.100 -0.173 0.000 0.662 49 G HN 0.141 nan 8.290 nan 0.000 0.527 50 V N 2.491 122.316 119.914 -0.149 0.000 2.313 50 V HA 0.350 4.470 4.120 0.000 0.000 0.262 50 V C -1.614 174.433 176.094 -0.079 0.000 1.011 50 V CA -1.208 61.032 62.300 -0.100 0.000 0.858 50 V CB 1.390 33.165 31.823 -0.080 0.000 1.104 50 V HN 0.281 nan 8.190 nan 0.000 0.456 51 P HA 0.155 nan 4.420 nan 0.000 0.271 51 P C -0.446 176.873 177.300 0.033 0.000 1.218 51 P CA 0.118 63.216 63.100 -0.003 0.000 0.780 51 P CB 1.914 33.610 31.700 -0.008 0.000 0.901 52 V N 2.833 122.790 119.914 0.071 0.000 2.294 52 V HA 0.112 4.232 4.120 0.000 0.000 0.272 52 V C 1.094 177.227 176.094 0.065 0.000 1.027 52 V CA -0.398 61.937 62.300 0.058 0.000 0.823 52 V CB 0.294 32.157 31.823 0.068 0.000 1.030 52 V HN 0.713 nan 8.190 nan 0.000 0.457 53 S N 5.338 121.066 115.700 0.046 0.000 2.573 53 S HA 0.232 4.702 4.470 0.000 0.000 0.277 53 S C -1.650 172.969 174.600 0.031 0.000 1.346 53 S CA -0.735 57.488 58.200 0.039 0.000 1.034 53 S CB 0.969 64.182 63.200 0.023 0.000 0.879 53 S HN 0.478 nan 8.310 nan 0.000 0.528 54 P HA -0.118 nan 4.420 nan 0.000 0.220 54 P C 1.424 178.722 177.300 -0.004 0.000 1.148 54 P CA 1.048 64.154 63.100 0.010 0.000 0.803 54 P CB 0.022 31.721 31.700 -0.001 0.000 0.782 55 E N -0.559 119.638 120.200 -0.006 0.000 2.107 55 E HA -0.073 4.277 4.350 0.000 0.000 0.191 55 E C 1.957 178.542 176.600 -0.026 0.000 0.982 55 E CA 1.012 57.401 56.400 -0.019 0.000 0.809 55 E CB -1.380 28.310 29.700 -0.016 0.000 0.756 55 E HN 0.125 nan 8.360 nan 0.000 0.459 56 V N 1.656 121.562 119.914 -0.013 0.000 2.626 56 V HA -0.160 3.960 4.120 0.000 0.000 0.252 56 V C 2.462 178.542 176.094 -0.024 0.000 1.067 56 V CA 0.980 63.270 62.300 -0.017 0.000 1.081 56 V CB -0.142 31.681 31.823 0.000 0.000 0.686 56 V HN 0.080 nan 8.190 nan 0.000 0.468 57 V N -0.596 119.316 119.914 -0.003 0.000 2.302 57 V HA -0.157 3.963 4.120 0.000 0.000 0.243 57 V C 2.381 178.432 176.094 -0.070 0.000 1.036 57 V CA 1.693 64.003 62.300 0.016 0.000 1.020 57 V CB -0.213 31.649 31.823 0.066 0.000 0.657 57 V HN 0.386 nan 8.190 nan 0.000 0.453 58 V N 0.581 120.457 119.914 -0.064 0.000 2.343 58 V HA -0.264 3.856 4.120 0.000 0.000 0.247 58 V C 2.744 178.749 176.094 -0.149 0.000 1.051 58 V CA 2.012 64.256 62.300 -0.093 0.000 1.036 58 V CB -1.232 30.555 31.823 -0.060 0.000 0.654 58 V HN 0.546 nan 8.190 nan 0.000 0.451 59 A N 0.377 123.121 122.820 -0.127 0.000 1.883 59 A HA -0.291 4.029 4.320 0.000 0.000 0.217 59 A C 2.321 179.775 177.584 -0.217 0.000 1.186 59 A CA 2.356 54.312 52.037 -0.135 0.000 0.624 59 A CB -0.557 18.388 19.000 -0.091 0.000 0.822 59 A HN 0.455 nan 8.150 nan 0.000 0.444 60 R N -0.051 120.285 120.500 -0.274 0.000 2.081 60 R HA -0.045 4.295 4.340 0.000 0.000 0.235 60 R C 2.179 177.962 176.300 -0.862 0.000 1.131 60 R CA 1.927 57.769 56.100 -0.430 0.000 0.960 60 R CB -1.374 28.721 30.300 -0.342 0.000 0.856 60 R HN 0.398 nan 8.270 nan 0.000 0.436 61 G N 0.065 108.286 108.800 -0.965 0.000 2.422 61 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 61 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 61 G C 1.209 175.772 174.900 -0.561 0.000 1.146 61 G CA 0.855 45.309 45.100 -1.076 0.000 0.769 61 G HN 0.470 nan 8.290 nan 0.000 0.547 62 E N -0.271 119.728 120.200 -0.335 0.000 2.072 62 E HA -0.123 4.227 4.350 0.000 0.000 0.190 62 E C 2.423 178.908 176.600 -0.191 0.000 0.982 62 E CA 0.808 57.093 56.400 -0.193 0.000 0.803 62 E CB -0.170 29.452 29.700 -0.131 0.000 0.755 62 E HN 0.565 nan 8.360 nan 0.000 0.453 63 Q N 1.230 120.893 119.800 -0.229 0.000 1.975 63 Q HA -0.234 4.106 4.340 0.000 0.000 0.205 63 Q C 1.639 177.549 176.000 -0.150 0.000 0.990 63 Q CA 1.654 57.357 55.803 -0.167 0.000 0.845 63 Q CB 0.009 28.652 28.738 -0.159 0.000 0.913 63 Q HN 0.260 nan 8.270 nan 0.000 0.420 64 E N -0.898 119.162 120.200 -0.232 0.000 2.478 64 E HA 0.022 4.372 4.350 0.000 0.000 0.198 64 E C 0.486 177.076 176.600 -0.017 0.000 1.046 64 E CA 0.302 56.647 56.400 -0.093 0.000 0.870 64 E CB 0.020 29.728 29.700 0.013 0.000 0.818 64 E HN 0.668 nan 8.360 nan 0.000 0.527 65 G N 1.789 110.529 108.800 -0.100 0.000 2.298 65 G HA2 -0.216 3.744 3.960 0.000 0.000 0.287 65 G HA3 -0.216 3.744 3.960 0.000 0.000 0.287 65 G C -0.259 174.734 174.900 0.154 0.000 1.075 65 G CA -0.119 44.986 45.100 0.008 0.000 0.960 65 G HN 0.096 nan 8.290 nan 0.000 0.502 66 W N -0.125 121.177 121.300 0.002 0.000 2.034 66 W HA 0.310 4.970 4.660 0.000 0.000 0.357 66 W C 1.015 177.535 176.519 0.001 0.000 1.326 66 W CA -1.458 55.876 57.345 -0.019 0.000 1.318 66 W CB -0.059 29.438 29.460 0.061 0.000 1.193 66 W HN 0.420 nan 8.180 nan 0.000 0.620 67 N N 3.075 121.910 118.700 0.224 0.000 2.434 67 N HA -0.018 4.722 4.740 0.000 0.000 0.268 67 N C -1.106 174.541 175.510 0.228 0.000 1.256 67 N CA -0.785 52.356 53.050 0.152 0.000 0.914 67 N CB 1.211 39.749 38.487 0.085 0.000 1.088 67 N HN -0.029 nan 8.380 nan 0.000 0.478 68 P HA -0.213 nan 4.420 nan 0.000 0.217 68 P C 0.672 178.030 177.300 0.096 0.000 1.148 68 P CA 1.289 64.456 63.100 0.113 0.000 0.828 68 P CB 0.305 32.038 31.700 0.054 0.000 0.783 69 E N -0.829 119.425 120.200 0.090 0.000 2.152 69 E HA -0.134 4.216 4.350 0.000 0.000 0.192 69 E C 1.796 178.423 176.600 0.045 0.000 0.983 69 E CA 0.613 57.040 56.400 0.044 0.000 0.818 69 E CB -0.974 28.750 29.700 0.040 0.000 0.758 69 E HN 0.171 nan 8.360 nan 0.000 0.467 70 F N 0.300 120.234 119.950 -0.026 0.000 2.128 70 F HA -0.126 4.401 4.527 0.000 0.000 0.295 70 F C 2.087 177.872 175.800 -0.026 0.000 1.100 70 F CA 1.831 59.800 58.000 -0.052 0.000 1.260 70 F CB -0.626 38.355 39.000 -0.033 0.000 1.009 70 F HN -0.045 nan 8.300 nan 0.000 0.476 71 T N 0.847 115.557 114.554 0.259 0.000 2.720 71 T HA -0.261 4.089 4.350 0.000 0.000 0.268 71 T C 2.008 176.664 174.700 -0.073 0.000 1.037 71 T CA 1.774 63.996 62.100 0.203 0.000 1.144 71 T CB -0.405 68.612 68.868 0.248 0.000 0.864 71 T HN 0.276 nan 8.240 nan 0.000 0.444 72 K N 0.826 121.167 120.400 -0.099 0.000 2.063 72 K HA -0.168 4.152 4.320 0.000 0.000 0.208 72 K C 2.250 178.646 176.600 -0.339 0.000 1.048 72 K CA 1.138 57.326 56.287 -0.165 0.000 0.928 72 K CB 0.028 32.458 32.500 -0.117 0.000 0.713 72 K HN 0.045 nan 8.250 nan 0.000 0.442 73 K N 0.524 120.615 120.400 -0.515 0.000 2.025 73 K HA -0.061 4.259 4.320 0.000 0.000 0.207 73 K C 2.153 177.918 176.600 -1.391 0.000 1.049 73 K CA 1.049 56.749 56.287 -0.978 0.000 0.933 73 K CB -0.397 31.492 32.500 -1.018 0.000 0.714 73 K HN 0.054 nan 8.250 nan 0.000 0.438 74 V N 1.525 120.853 119.914 -0.977 0.000 2.407 74 V HA -0.207 3.913 4.120 0.000 0.000 0.248 74 V C 2.427 178.402 176.094 -0.199 0.000 1.055 74 V CA 1.871 63.882 62.300 -0.480 0.000 1.049 74 V CB -0.743 30.924 31.823 -0.260 0.000 0.662 74 V HN 0.265 nan 8.190 nan 0.000 0.455 75 A N 0.559 123.254 122.820 -0.209 0.000 1.930 75 A HA -0.017 4.303 4.320 0.000 0.000 0.217 75 A C 2.384 179.901 177.584 -0.112 0.000 1.175 75 A CA 1.676 53.653 52.037 -0.100 0.000 0.627 75 A CB -0.999 17.951 19.000 -0.084 0.000 0.815 75 A HN 0.520 nan 8.150 nan 0.000 0.443 76 G N -1.713 106.946 108.800 -0.236 0.000 2.443 76 G HA2 -0.158 3.802 3.960 0.000 0.000 0.219 76 G HA3 -0.158 3.802 3.960 0.000 0.000 0.219 76 G C 1.307 176.177 174.900 -0.049 0.000 1.131 76 G CA 0.773 45.763 45.100 -0.184 0.000 0.775 76 G HN 0.570 nan 8.290 nan 0.000 0.547 77 W N 0.799 122.064 121.300 -0.058 0.000 2.453 77 W HA 0.270 4.930 4.660 0.000 0.000 0.289 77 W C 2.763 179.249 176.519 -0.055 0.000 1.215 77 W CA 0.408 57.717 57.345 -0.060 0.000 1.297 77 W CB -0.985 28.432 29.460 -0.073 0.000 1.113 77 W HN 0.286 nan 8.180 nan 0.000 0.551 78 A N 0.141 123.065 122.820 0.173 0.000 2.015 78 A HA -0.207 4.113 4.320 0.000 0.000 0.219 78 A C 1.950 179.565 177.584 0.051 0.000 1.163 78 A CA 1.854 53.948 52.037 0.096 0.000 0.646 78 A CB -0.695 18.353 19.000 0.080 0.000 0.806 78 A HN 0.384 nan 8.150 nan 0.000 0.448 79 E N 0.041 120.265 120.200 0.039 0.000 2.072 79 E HA -0.161 4.189 4.350 0.000 0.000 0.190 79 E C 1.882 178.488 176.600 0.010 0.000 0.982 79 E CA 1.134 57.544 56.400 0.017 0.000 0.803 79 E CB -0.092 29.609 29.700 0.002 0.000 0.755 79 E HN 0.593 nan 8.360 nan 0.000 0.453 80 K N 0.086 120.505 120.400 0.032 0.000 2.057 80 K HA -0.105 4.216 4.320 0.000 0.000 0.207 80 K C 2.146 178.719 176.600 -0.045 0.000 1.049 80 K CA 1.284 57.580 56.287 0.015 0.000 0.931 80 K CB 0.045 32.581 32.500 0.061 0.000 0.714 80 K HN 0.056 nan 8.250 nan 0.000 0.440 81 V N 1.293 121.169 119.914 -0.064 0.000 2.307 81 V HA -0.222 3.898 4.120 0.000 0.000 0.245 81 V C 2.286 178.161 176.094 -0.365 0.000 1.045 81 V CA 2.044 64.222 62.300 -0.204 0.000 1.024 81 V CB -0.616 31.116 31.823 -0.151 0.000 0.651 81 V HN 0.342 nan 8.190 nan 0.000 0.449 82 A N 0.612 123.336 122.820 -0.161 0.000 2.121 82 A HA -0.150 4.170 4.320 0.000 0.000 0.218 82 A C 2.461 180.033 177.584 -0.020 0.000 1.154 82 A CA 1.730 53.741 52.037 -0.043 0.000 0.679 82 A CB -0.586 18.447 19.000 0.055 0.000 0.795 82 A HN 0.689 nan 8.150 nan 0.000 0.458 83 S N -1.761 113.910 115.700 -0.047 0.000 2.453 83 S HA 0.272 4.742 4.470 0.000 0.000 0.231 83 S C 1.618 176.204 174.600 -0.022 0.000 1.005 83 S CA 1.356 59.544 58.200 -0.020 0.000 0.949 83 S CB -0.410 62.780 63.200 -0.018 0.000 0.774 83 S HN 1.873 nan 8.310 nan 0.000 0.510 84 G N 0.974 109.733 108.800 -0.069 0.000 2.194 84 G HA2 -0.218 3.742 3.960 0.000 0.000 0.236 84 G HA3 -0.218 3.742 3.960 0.000 0.000 0.236 84 G C -0.036 174.838 174.900 -0.043 0.000 0.987 84 G CA 0.011 45.086 45.100 -0.042 0.000 0.635 84 G HN 0.545 nan 8.290 nan 0.000 0.520 85 N N 0.472 119.144 118.700 -0.047 0.000 2.408 85 N HA 0.469 5.209 4.740 0.000 0.000 0.260 85 N C 0.737 176.222 175.510 -0.043 0.000 1.242 85 N CA -0.250 52.781 53.050 -0.031 0.000 0.959 85 N CB 0.393 38.869 38.487 -0.019 0.000 1.201 85 N HN 0.423 nan 8.380 nan 0.000 0.511 86 R N 0.091 120.575 120.500 -0.027 0.000 2.560 86 R HA 0.444 4.784 4.340 0.000 0.000 0.270 86 R C -0.273 176.010 176.300 -0.030 0.000 1.074 86 R CA -0.469 55.614 56.100 -0.028 0.000 1.140 86 R CB 0.610 30.900 30.300 -0.015 0.000 1.073 86 R HN 0.458 nan 8.270 nan 0.000 0.527 87 I N 1.455 122.001 120.570 -0.039 0.000 2.608 87 I HA 0.231 4.401 4.170 0.000 0.000 0.295 87 I C -1.401 174.684 176.117 -0.055 0.000 1.049 87 I CA -1.201 60.072 61.300 -0.046 0.000 1.063 87 I CB 1.920 39.881 38.000 -0.064 0.000 1.248 87 I HN 0.440 nan 8.210 nan 0.000 0.424 88 L N 8.241 129.430 121.223 -0.056 0.000 2.313 88 L HA 0.558 4.898 4.340 0.000 0.000 0.282 88 L C -1.223 175.588 176.870 -0.098 0.000 1.092 88 L CA 0.442 55.248 54.840 -0.057 0.000 0.831 88 L CB 0.277 42.315 42.059 -0.035 0.000 1.159 88 L HN 0.467 nan 8.230 nan 0.000 0.442 89 I N 5.829 126.350 120.570 -0.081 0.000 2.437 89 I HA 0.278 4.448 4.170 0.000 0.000 0.279 89 I C 0.942 177.030 176.117 -0.049 0.000 1.028 89 I CA -0.245 60.996 61.300 -0.098 0.000 1.142 89 I CB 1.294 39.241 38.000 -0.088 0.000 1.266 89 I HN 0.669 nan 8.210 nan 0.000 0.461 90 K N 4.039 124.414 120.400 -0.042 0.000 2.015 90 K HA -0.089 4.231 4.320 0.000 0.000 0.216 90 K C 0.177 176.786 176.600 0.015 0.000 1.052 90 K CA 1.663 57.947 56.287 -0.006 0.000 0.937 90 K CB 0.172 32.676 32.500 0.007 0.000 0.719 90 K HN 0.559 nan 8.250 nan 0.000 0.446 91 N N 0.427 119.158 118.700 0.051 0.000 2.804 91 N HA 0.131 4.871 4.740 0.000 0.000 0.251 91 N C -2.358 173.170 175.510 0.030 0.000 1.250 91 N CA -1.049 52.021 53.050 0.033 0.000 0.820 91 N CB 1.806 40.364 38.487 0.118 0.000 1.156 91 N HN 0.172 nan 8.380 nan 0.000 0.512 92 P HA -0.187 nan 4.420 nan 0.000 0.221 92 P C 1.199 178.518 177.300 0.032 0.000 1.145 92 P CA 1.223 64.344 63.100 0.037 0.000 0.795 92 P CB 0.409 32.126 31.700 0.029 0.000 0.775 93 E N -0.221 119.919 120.200 -0.100 0.000 2.267 93 E HA -0.216 4.134 4.350 0.000 0.000 0.197 93 E C 1.448 177.958 176.600 -0.151 0.000 0.998 93 E CA 1.105 57.408 56.400 -0.163 0.000 0.830 93 E CB -1.289 28.253 29.700 -0.264 0.000 0.751 93 E HN 0.271 nan 8.360 nan 0.000 0.491 94 Y N 0.470 120.790 120.300 0.033 0.000 2.403 94 Y HA -0.042 4.508 4.550 0.000 0.000 0.291 94 Y C 1.022 176.975 175.900 0.088 0.000 1.143 94 Y CA 0.467 58.589 58.100 0.036 0.000 1.257 94 Y CB -0.453 38.023 38.460 0.028 0.000 0.984 94 Y HN 0.039 nan 8.280 nan 0.000 0.550 95 F N 2.194 122.181 119.950 0.061 0.000 2.423 95 F HA 0.291 4.818 4.527 0.000 0.000 0.356 95 F C 0.709 176.487 175.800 -0.037 0.000 1.170 95 F CA -1.692 56.311 58.000 0.006 0.000 1.163 95 F CB -0.502 38.493 39.000 -0.007 0.000 1.318 95 F HN -0.115 nan 8.300 nan 0.000 0.569 96 S N 3.002 118.580 115.700 -0.203 0.000 2.576 96 S HA 0.049 4.519 4.470 0.000 0.000 0.272 96 S C 1.241 175.570 174.600 -0.452 0.000 1.352 96 S CA -0.019 58.024 58.200 -0.262 0.000 1.021 96 S CB 0.958 64.090 63.200 -0.114 0.000 0.887 96 S HN 0.646 nan 8.310 nan 0.000 0.542 97 T N 0.819 115.202 114.554 -0.284 0.000 2.867 97 T HA -0.037 4.313 4.350 0.000 0.000 0.268 97 T C 0.684 175.254 174.700 -0.217 0.000 1.057 97 T CA 1.333 63.265 62.100 -0.279 0.000 1.136 97 T CB -0.615 68.158 68.868 -0.159 0.000 0.874 97 T HN 0.641 nan 8.240 nan 0.000 0.466 101 E N 1.301 121.348 120.200 -0.255 0.000 2.153 101 E HA -0.218 4.133 4.350 0.000 0.000 0.194 101 E C 1.601 178.140 176.600 -0.101 0.000 0.988 101 E CA 1.546 57.867 56.400 -0.133 0.000 0.811 101 E CB 0.104 29.720 29.700 -0.141 0.000 0.746 101 E HN 0.466 nan 8.360 nan 0.000 0.466 102 Q N 0.411 120.109 119.800 -0.170 0.000 2.079 102 Q HA -0.104 4.236 4.340 0.000 0.000 0.200 102 Q C 2.355 178.371 176.000 0.027 0.000 0.974 102 Q CA 0.862 56.593 55.803 -0.120 0.000 0.840 102 Q CB 0.015 28.643 28.738 -0.183 0.000 0.898 102 Q HN 0.235 nan 8.270 nan 0.000 0.430 103 L N 0.592 121.892 121.223 0.129 0.000 2.056 103 L HA -0.166 4.174 4.340 0.000 0.000 0.207 103 L C 2.679 179.664 176.870 0.193 0.000 1.078 103 L CA 1.367 56.325 54.840 0.197 0.000 0.749 103 L CB -0.456 41.831 42.059 0.380 0.000 0.901 103 L HN 0.223 nan 8.230 nan 0.000 0.433 104 K N 0.552 121.111 120.400 0.265 0.000 2.063 104 K HA -0.275 4.045 4.320 0.000 0.000 0.208 104 K C 2.072 178.726 176.600 0.090 0.000 1.048 104 K CA 1.873 58.291 56.287 0.219 0.000 0.928 104 K CB -0.044 32.604 32.500 0.247 0.000 0.713 104 K HN 0.295 nan 8.250 nan 0.000 0.442 105 E N 0.186 120.419 120.200 0.056 0.000 2.051 105 E HA -0.212 4.138 4.350 0.000 0.000 0.192 105 E C 1.962 178.575 176.600 0.022 0.000 0.991 105 E CA 1.130 57.547 56.400 0.028 0.000 0.799 105 E CB 0.015 29.718 29.700 0.005 0.000 0.748 105 E HN 0.200 nan 8.360 nan 0.000 0.449 106 L N 0.323 121.546 121.223 0.001 0.000 2.093 106 L HA -0.154 4.186 4.340 0.000 0.000 0.208 106 L C 2.422 179.214 176.870 -0.129 0.000 1.085 106 L CA 0.962 55.768 54.840 -0.057 0.000 0.755 106 L CB -0.665 41.338 42.059 -0.094 0.000 0.904 106 L HN 0.093 nan 8.230 nan 0.000 0.435 107 V N -0.684 119.181 119.914 -0.082 0.000 2.295 107 V HA -0.275 3.845 4.120 0.000 0.000 0.246 107 V C 2.407 178.499 176.094 -0.002 0.000 1.049 107 V CA 1.537 63.788 62.300 -0.082 0.000 1.024 107 V CB -0.441 31.352 31.823 -0.050 0.000 0.648 107 V HN 0.344 nan 8.190 nan 0.000 0.447 108 L N -0.228 121.009 121.223 0.023 0.000 2.131 108 L HA -0.170 4.170 4.340 0.000 0.000 0.210 108 L C 2.362 179.278 176.870 0.076 0.000 1.092 108 L CA 1.539 56.405 54.840 0.044 0.000 0.759 108 L CB -0.440 41.641 42.059 0.037 0.000 0.903 108 L HN 0.394 nan 8.230 nan 0.000 0.435 109 E N -1.163 119.101 120.200 0.108 0.000 2.512 109 E HA -0.031 4.319 4.350 0.000 0.000 0.195 109 E C 0.369 177.119 176.600 0.250 0.000 1.083 109 E CA 0.026 56.517 56.400 0.153 0.000 0.873 109 E CB 0.205 29.997 29.700 0.155 0.000 0.897 109 E HN 0.484 nan 8.360 nan 0.000 0.514 110 H N 0.000 119.070 119.070 0.000 0.000 2.539 110 H HA 0.000 4.556 4.556 0.000 0.000 0.296 110 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 110 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 110 H HN 0.000 nan 8.280 nan 0.000 0.496