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 1uw4_1_A DATA FIRST_RESID 50 DATA SEQUENCE LSKVVIRRLP PTLTKEQLQE HLQPMPEHDY FEFFSNDTSL YPHMYARAYI DATA SEQUENCE NFKNQEDIIL FRDRFDGYVF LDNKGQEYPA IVEFAPFQKA A 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 50 L HA 0.000 nan 4.340 nan 0.000 0.249 50 L C 0.000 176.908 176.870 0.064 0.000 1.165 50 L CA 0.000 54.716 54.840 -0.206 0.000 0.813 50 L CB 0.000 41.593 42.059 -0.777 0.000 0.961 51 S N -0.185 115.609 115.700 0.156 0.000 2.589 51 S HA 0.121 4.591 4.470 -0.000 0.000 0.235 51 S C 0.409 175.206 174.600 0.329 0.000 1.051 51 S CA -0.303 58.053 58.200 0.260 0.000 0.978 51 S CB 0.444 63.753 63.200 0.183 0.000 0.929 51 S HN 0.513 nan 8.310 nan 0.000 0.523 52 K N 2.159 122.727 120.400 0.280 0.000 2.276 52 K HA 0.501 4.821 4.320 -0.000 0.000 0.285 52 K C -1.424 175.385 176.600 0.348 0.000 1.062 52 K CA -0.260 56.194 56.287 0.278 0.000 0.918 52 K CB 0.841 33.422 32.500 0.135 0.000 1.055 52 K HN 0.092 nan 8.250 nan 0.000 0.477 53 V N 5.032 125.141 119.914 0.326 0.000 2.495 53 V HA 0.300 4.420 4.120 -0.000 0.000 0.298 53 V C -0.617 175.614 176.094 0.228 0.000 1.031 53 V CA -0.992 61.422 62.300 0.191 0.000 0.871 53 V CB 1.663 33.524 31.823 0.064 0.000 0.988 53 V HN 0.584 nan 8.190 nan 0.000 0.432 54 V N 6.571 126.570 119.914 0.142 0.000 2.532 54 V HA 0.650 4.770 4.120 -0.000 0.000 0.295 54 V C -0.488 175.610 176.094 0.007 0.000 1.041 54 V CA -0.510 61.775 62.300 -0.024 0.000 0.926 54 V CB 1.665 33.437 31.823 -0.086 0.000 0.992 54 V HN 0.799 nan 8.190 nan 0.000 0.457 55 I N 7.944 128.496 120.570 -0.031 0.000 2.411 55 I HA 0.654 4.824 4.170 -0.000 0.000 0.284 55 I C -0.183 175.903 176.117 -0.052 0.000 1.012 55 I CA -0.388 60.936 61.300 0.041 0.000 1.119 55 I CB 0.492 38.585 38.000 0.155 0.000 1.261 55 I HN 0.857 nan 8.210 nan 0.000 0.448 56 R N 5.226 125.706 120.500 -0.033 0.000 2.888 56 R HA 0.700 5.040 4.340 -0.000 0.000 0.264 56 R C -0.397 175.888 176.300 -0.026 0.000 1.045 56 R CA -0.923 55.140 56.100 -0.063 0.000 0.962 56 R CB 0.980 31.234 30.300 -0.076 0.000 1.210 56 R HN 0.579 nan 8.270 nan 0.000 0.479 57 R N -0.010 120.463 120.500 -0.044 0.000 3.656 57 R HA -0.139 4.201 4.340 -0.000 0.000 0.297 57 R C -0.563 175.904 176.300 0.278 0.000 1.166 57 R CA 0.550 56.635 56.100 -0.025 0.000 0.799 57 R CB -1.979 28.197 30.300 -0.206 0.000 1.285 57 R HN 0.508 nan 8.270 nan 0.000 0.477 58 L N 0.771 122.074 121.223 0.133 0.000 2.453 58 L HA 0.314 4.654 4.340 -0.000 0.000 0.261 58 L C -1.657 175.158 176.870 -0.092 0.000 1.179 58 L CA -2.046 52.779 54.840 -0.026 0.000 0.813 58 L CB 0.146 42.080 42.059 -0.209 0.000 1.110 58 L HN -0.232 nan 8.230 nan 0.000 0.466 59 P HA -0.014 nan 4.420 nan 0.000 0.264 59 P C -2.006 175.087 177.300 -0.345 0.000 1.183 59 P CA -0.881 61.688 63.100 -0.886 0.000 0.763 59 P CB 0.028 31.317 31.700 -0.684 0.000 0.807 60 P HA -0.111 nan 4.420 nan 0.000 0.226 60 P C 0.712 177.995 177.300 -0.029 0.000 1.153 60 P CA 1.579 64.615 63.100 -0.107 0.000 0.777 60 P CB -0.250 31.381 31.700 -0.116 0.000 0.794 61 T N -4.122 110.399 114.554 -0.054 0.000 3.176 61 T HA 0.266 4.616 4.350 -0.000 0.000 0.263 61 T C 0.431 175.130 174.700 -0.001 0.000 1.021 61 T CA -0.577 61.518 62.100 -0.008 0.000 0.905 61 T CB -0.590 68.267 68.868 -0.017 0.000 1.057 61 T HN -0.158 nan 8.240 nan 0.000 0.558 62 L N 3.991 125.226 121.223 0.019 0.000 2.439 62 L HA 0.509 4.849 4.340 -0.000 0.000 0.269 62 L C 0.536 177.360 176.870 -0.077 0.000 1.179 62 L CA 0.481 55.331 54.840 0.016 0.000 0.828 62 L CB 1.011 43.094 42.059 0.040 0.000 1.106 62 L HN 0.500 nan 8.230 nan 0.000 0.467 63 T N 0.254 114.601 114.554 -0.345 0.000 2.950 63 T HA 0.313 4.663 4.350 -0.000 0.000 0.288 63 T C 0.880 174.895 174.700 -1.142 0.000 1.035 63 T CA -0.549 61.120 62.100 -0.718 0.000 1.028 63 T CB 1.226 69.877 68.868 -0.361 0.000 1.109 63 T HN 0.691 nan 8.240 nan 0.000 0.514 64 K N 0.314 119.882 120.400 -1.387 0.000 2.074 64 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 64 K C 1.781 178.150 176.600 -0.385 0.000 1.048 64 K CA 1.979 57.709 56.287 -0.927 0.000 0.926 64 K CB -0.172 31.942 32.500 -0.643 0.000 0.713 64 K HN 0.680 nan 8.250 nan 0.000 0.444 65 E N 0.600 120.619 120.200 -0.302 0.000 2.047 65 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 65 E C 2.105 178.645 176.600 -0.101 0.000 0.987 65 E CA 1.343 57.655 56.400 -0.146 0.000 0.799 65 E CB -0.025 29.597 29.700 -0.131 0.000 0.752 65 E HN 0.342 nan 8.360 nan 0.000 0.449 66 Q N 0.028 119.752 119.800 -0.126 0.000 2.135 66 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 66 Q C 2.197 178.232 176.000 0.058 0.000 0.981 66 Q CA 0.941 56.711 55.803 -0.054 0.000 0.856 66 Q CB -0.145 28.584 28.738 -0.015 0.000 0.902 66 Q HN 0.289 nan 8.270 nan 0.000 0.425 67 L N 0.381 121.639 121.223 0.058 0.000 2.046 67 L HA -0.275 4.065 4.340 -0.000 0.000 0.208 67 L C 2.445 179.418 176.870 0.171 0.000 1.077 67 L CA 1.570 56.524 54.840 0.191 0.000 0.747 67 L CB -0.233 41.914 42.059 0.147 0.000 0.896 67 L HN 0.395 nan 8.230 nan 0.000 0.432 68 Q N -0.182 119.691 119.800 0.122 0.000 2.084 68 Q HA -0.259 4.081 4.340 -0.000 0.000 0.202 68 Q C 1.952 177.956 176.000 0.006 0.000 0.978 68 Q CA 1.902 57.747 55.803 0.071 0.000 0.844 68 Q CB 0.057 28.866 28.738 0.118 0.000 0.898 68 Q HN 0.531 nan 8.270 nan 0.000 0.426 69 E N -0.758 119.424 120.200 -0.030 0.000 2.118 69 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 69 E C 1.960 178.513 176.600 -0.079 0.000 0.992 69 E CA 0.935 57.282 56.400 -0.089 0.000 0.804 69 E CB -0.049 29.547 29.700 -0.174 0.000 0.741 69 E HN 0.530 nan 8.360 nan 0.000 0.458 70 H N 0.089 119.204 119.070 0.075 0.000 2.395 70 H HA 0.017 4.573 4.556 -0.000 0.000 0.299 70 H C 2.227 177.538 175.328 -0.027 0.000 1.070 70 H CA 0.790 56.877 56.048 0.064 0.000 1.356 70 H CB 0.092 29.944 29.762 0.151 0.000 1.401 70 H HN 0.155 nan 8.280 nan 0.000 0.524 71 L N 1.281 122.486 121.223 -0.030 0.000 2.240 71 L HA -0.039 4.301 4.340 -0.000 0.000 0.211 71 L C 1.339 178.249 176.870 0.066 0.000 1.106 71 L CA 0.191 54.885 54.840 -0.243 0.000 0.793 71 L CB -0.172 41.678 42.059 -0.349 0.000 0.927 71 L HN 0.288 nan 8.230 nan 0.000 0.446 72 Q N 2.315 122.145 119.800 0.049 0.000 2.392 72 Q HA 0.178 4.518 4.340 -0.000 0.000 0.262 72 Q C -2.252 173.815 176.000 0.112 0.000 1.003 72 Q CA -1.651 54.188 55.803 0.060 0.000 0.888 72 Q CB -0.135 28.618 28.738 0.026 0.000 1.260 72 Q HN 0.029 nan 8.270 nan 0.000 0.435 73 P HA 0.099 nan 4.420 nan 0.000 0.276 73 P C -0.550 176.802 177.300 0.086 0.000 1.243 73 P CA 0.154 63.299 63.100 0.075 0.000 0.768 73 P CB 0.616 32.358 31.700 0.069 0.000 0.856 74 M N 5.082 124.698 119.600 0.026 0.000 2.217 74 M HA 0.225 4.705 4.480 -0.000 0.000 0.354 74 M C -1.551 174.754 176.300 0.010 0.000 1.225 74 M CA -1.313 53.964 55.300 -0.039 0.000 1.137 74 M CB 0.312 32.816 32.600 -0.160 0.000 1.576 74 M HN 0.291 nan 8.290 nan 0.000 0.461 75 P HA 0.195 nan 4.420 nan 0.000 0.274 75 P C -0.977 176.338 177.300 0.026 0.000 1.256 75 P CA -0.355 62.770 63.100 0.042 0.000 0.795 75 P CB 0.446 32.221 31.700 0.124 0.000 1.038 76 E N 1.009 121.235 120.200 0.043 0.000 2.417 76 E HA 0.063 4.413 4.350 -0.000 0.000 0.261 76 E C 0.236 176.833 176.600 -0.004 0.000 1.000 76 E CA 0.389 56.799 56.400 0.016 0.000 0.919 76 E CB -0.047 29.662 29.700 0.014 0.000 0.955 76 E HN 0.512 nan 8.360 nan 0.000 0.455 77 H N 1.238 120.208 119.070 -0.168 0.000 2.894 77 H HA 0.214 4.770 4.556 -0.000 0.000 0.367 77 H C -0.649 174.646 175.328 -0.055 0.000 1.144 77 H CA -0.918 55.017 56.048 -0.189 0.000 1.180 77 H CB 1.267 30.810 29.762 -0.366 0.000 1.758 77 H HN 0.284 nan 8.280 nan 0.000 0.541 78 D N 0.766 121.189 120.400 0.038 0.000 2.117 78 D HA -0.025 4.615 4.640 -0.000 0.000 0.198 78 D C -0.155 176.248 176.300 0.171 0.000 0.982 78 D CA 1.756 55.795 54.000 0.065 0.000 0.828 78 D CB 0.240 41.107 40.800 0.112 0.000 0.967 78 D HN 0.471 nan 8.370 nan 0.000 0.464 79 Y N -0.827 119.560 120.300 0.145 0.000 2.534 79 Y HA 0.446 4.996 4.550 -0.000 0.000 0.345 79 Y C -1.925 174.197 175.900 0.370 0.000 1.031 79 Y CA -1.482 56.742 58.100 0.207 0.000 1.022 79 Y CB 1.592 40.140 38.460 0.146 0.000 1.292 79 Y HN -0.150 nan 8.280 nan 0.000 0.459 80 F N 5.683 125.420 119.950 -0.355 0.000 3.306 80 F HA 0.395 4.922 4.527 -0.000 0.000 0.370 80 F C -1.963 173.622 175.800 -0.358 0.000 1.251 80 F CA -0.253 57.610 58.000 -0.229 0.000 1.276 80 F CB 0.690 39.590 39.000 -0.167 0.000 1.682 80 F HN 0.515 nan 8.300 nan 0.000 0.697 81 E N 5.038 124.926 120.200 -0.520 0.000 2.340 81 E HA 0.320 4.670 4.350 -0.000 0.000 0.273 81 E C -1.902 174.440 176.600 -0.429 0.000 0.891 81 E CA -0.780 55.272 56.400 -0.580 0.000 0.757 81 E CB 3.377 32.805 29.700 -0.453 0.000 1.231 81 E HN 0.524 nan 8.360 nan 0.000 0.439 82 F N 1.778 121.245 119.950 -0.806 0.000 2.443 82 F HA 0.565 5.092 4.527 -0.000 0.000 0.335 82 F C -1.154 174.139 175.800 -0.844 0.000 1.104 82 F CA -0.541 57.106 58.000 -0.589 0.000 1.013 82 F CB 0.689 39.418 39.000 -0.453 0.000 1.136 82 F HN 0.313 nan 8.300 nan 0.000 0.470 83 F N 2.840 122.525 119.950 -0.442 0.000 2.588 83 F HA 0.665 5.192 4.527 -0.000 0.000 0.310 83 F C -0.263 175.329 175.800 -0.346 0.000 1.082 83 F CA -0.527 57.344 58.000 -0.215 0.000 0.929 83 F CB 2.186 41.179 39.000 -0.010 0.000 1.254 83 F HN 0.512 nan 8.300 nan 0.000 0.455 84 S N 0.435 116.169 115.700 0.057 0.000 2.661 84 S HA 0.394 4.863 4.470 -0.000 0.000 0.268 84 S C -0.900 173.756 174.600 0.094 0.000 1.162 84 S CA -1.130 57.090 58.200 0.033 0.000 0.817 84 S CB 1.373 64.581 63.200 0.014 0.000 1.141 84 S HN 0.667 nan 8.310 nan 0.000 0.477 85 N N 1.485 120.238 118.700 0.088 0.000 2.710 85 N HA -0.148 4.592 4.740 -0.000 0.000 0.249 85 N C -0.303 175.265 175.510 0.095 0.000 1.059 85 N CA 1.547 54.653 53.050 0.094 0.000 0.720 85 N CB -1.230 37.307 38.487 0.083 0.000 0.983 85 N HN 0.862 nan 8.380 nan 0.000 0.544 86 D N -3.143 117.318 120.400 0.101 0.000 2.527 86 D HA 0.070 4.710 4.640 -0.000 0.000 0.224 86 D C 0.466 176.815 176.300 0.081 0.000 1.217 86 D CA -0.140 53.913 54.000 0.087 0.000 0.819 86 D CB -0.030 40.825 40.800 0.092 0.000 1.061 86 D HN 0.107 nan 8.370 nan 0.000 0.515 87 T N 0.113 114.729 114.554 0.103 0.000 2.868 87 T HA 0.257 4.607 4.350 -0.000 0.000 0.292 87 T C 1.236 175.999 174.700 0.105 0.000 1.028 87 T CA 0.256 62.421 62.100 0.108 0.000 1.059 87 T CB 1.153 70.109 68.868 0.147 0.000 0.991 87 T HN 0.088 nan 8.240 nan 0.000 0.531 88 S N 2.579 118.334 115.700 0.092 0.000 2.577 88 S HA 0.238 4.708 4.470 -0.000 0.000 0.219 88 S C 0.801 175.473 174.600 0.121 0.000 0.962 88 S CA -0.280 57.973 58.200 0.089 0.000 0.921 88 S CB -0.322 62.912 63.200 0.057 0.000 0.789 88 S HN 0.636 nan 8.310 nan 0.000 0.497 89 L N 1.580 122.897 121.223 0.157 0.000 3.154 89 L HA 0.434 4.774 4.340 -0.000 0.000 0.266 89 L C -0.150 176.889 176.870 0.281 0.000 1.300 89 L CA -0.851 54.102 54.840 0.187 0.000 1.028 89 L CB -0.284 41.856 42.059 0.135 0.000 1.412 89 L HN 0.319 nan 8.230 nan 0.000 0.564 90 Y N 4.012 124.386 120.300 0.124 0.000 2.805 90 Y HA 0.009 4.559 4.550 -0.000 0.000 0.337 90 Y C -1.099 174.847 175.900 0.077 0.000 1.252 90 Y CA -0.761 57.387 58.100 0.080 0.000 1.515 90 Y CB 0.745 39.228 38.460 0.039 0.000 1.305 90 Y HN 0.117 nan 8.280 nan 0.000 0.600 91 P HA 0.090 nan 4.420 nan 0.000 0.249 91 P C -1.234 175.674 177.300 -0.653 0.000 1.583 91 P CA 0.180 62.579 63.100 -1.169 0.000 0.988 91 P CB -0.300 30.693 31.700 -1.178 0.000 1.530 92 H N 1.007 119.981 119.070 -0.161 0.000 3.092 92 H HA 0.232 4.788 4.556 -0.000 0.000 0.263 92 H C 0.473 175.781 175.328 -0.034 0.000 1.611 92 H CA 0.020 56.038 56.048 -0.051 0.000 1.457 92 H CB -0.239 29.583 29.762 0.099 0.000 1.731 92 H HN -0.027 nan 8.280 nan 0.000 0.532 93 M N 3.053 122.538 119.600 -0.191 0.000 2.113 93 M HA 0.302 4.782 4.480 -0.000 0.000 0.352 93 M C -0.869 175.207 176.300 -0.373 0.000 1.170 93 M CA -0.549 54.668 55.300 -0.138 0.000 1.053 93 M CB 0.178 32.716 32.600 -0.103 0.000 1.601 93 M HN 0.428 nan 8.290 nan 0.000 0.459 94 Y N 0.209 120.556 120.300 0.078 0.000 2.609 94 Y HA 0.789 5.339 4.550 -0.000 0.000 0.342 94 Y C -0.082 175.803 175.900 -0.025 0.000 1.058 94 Y CA -1.073 57.057 58.100 0.050 0.000 1.055 94 Y CB 1.898 40.406 38.460 0.080 0.000 1.292 94 Y HN 0.731 nan 8.280 nan 0.000 0.476 95 A N 1.713 124.578 122.820 0.075 0.000 2.350 95 A HA 1.020 5.340 4.320 -0.000 0.000 0.318 95 A C -0.862 176.582 177.584 -0.234 0.000 1.132 95 A CA -0.779 51.160 52.037 -0.163 0.000 0.811 95 A CB 1.846 20.719 19.000 -0.211 0.000 1.313 95 A HN 0.852 nan 8.150 nan 0.000 0.454 96 R N -0.796 119.428 120.500 -0.460 0.000 2.741 96 R HA 0.821 5.161 4.340 -0.000 0.000 0.274 96 R C -1.211 174.854 176.300 -0.392 0.000 1.029 96 R CA -0.340 55.557 56.100 -0.339 0.000 0.880 96 R CB 1.151 31.318 30.300 -0.220 0.000 1.264 96 R HN 1.736 nan 8.270 nan 0.000 0.465 97 A N 0.499 123.156 122.820 -0.273 0.000 2.606 97 A HA 0.723 5.043 4.320 -0.000 0.000 0.293 97 A C -2.049 175.415 177.584 -0.201 0.000 1.082 97 A CA -0.771 51.222 52.037 -0.074 0.000 0.685 97 A CB 1.508 20.617 19.000 0.183 0.000 1.284 97 A HN 0.564 nan 8.150 nan 0.000 0.408 98 Y N -0.123 120.409 120.300 0.386 0.000 2.409 98 Y HA 0.735 5.285 4.550 -0.000 0.000 0.343 98 Y C -0.115 176.055 175.900 0.451 0.000 0.973 98 Y CA -0.586 57.752 58.100 0.397 0.000 1.064 98 Y CB 2.066 40.791 38.460 0.441 0.000 1.207 98 Y HN 0.518 nan 8.280 nan 0.000 0.452 99 I N 2.752 123.595 120.570 0.454 0.000 2.533 99 I HA 0.253 4.423 4.170 -0.000 0.000 0.290 99 I C -0.883 175.406 176.117 0.287 0.000 1.056 99 I CA -0.740 60.704 61.300 0.241 0.000 1.057 99 I CB 1.990 39.845 38.000 -0.242 0.000 1.240 99 I HN 0.635 nan 8.210 nan 0.000 0.423 100 N N 6.100 124.956 118.700 0.260 0.000 2.501 100 N HA 0.379 5.119 4.740 -0.000 0.000 0.245 100 N C -1.231 174.386 175.510 0.178 0.000 0.974 100 N CA -0.427 52.775 53.050 0.254 0.000 0.941 100 N CB 0.819 39.421 38.487 0.191 0.000 1.122 100 N HN 0.252 nan 8.380 nan 0.000 0.507 101 F N 2.172 122.168 119.950 0.076 0.000 2.382 101 F HA 0.268 4.795 4.527 -0.000 0.000 0.331 101 F C 1.938 177.778 175.800 0.066 0.000 1.121 101 F CA -0.358 57.674 58.000 0.053 0.000 1.183 101 F CB 1.060 40.070 39.000 0.016 0.000 1.207 101 F HN 0.302 nan 8.300 nan 0.000 0.555 102 K N 0.781 121.306 120.400 0.209 0.000 2.166 102 K HA 0.084 4.404 4.320 -0.000 0.000 0.201 102 K C -0.070 176.611 176.600 0.136 0.000 1.052 102 K CA 0.731 57.097 56.287 0.133 0.000 0.969 102 K CB 0.031 32.578 32.500 0.078 0.000 0.761 102 K HN 0.578 nan 8.250 nan 0.000 0.459 103 N N 0.556 119.355 118.700 0.165 0.000 2.362 103 N HA 0.123 4.863 4.740 -0.000 0.000 0.299 103 N C 0.548 176.139 175.510 0.135 0.000 1.170 103 N CA -0.348 52.779 53.050 0.129 0.000 0.825 103 N CB 1.669 40.219 38.487 0.105 0.000 1.299 103 N HN -0.044 nan 8.380 nan 0.000 0.502 104 Q N 0.531 120.389 119.800 0.096 0.000 2.137 104 Q HA -0.107 4.233 4.340 -0.000 0.000 0.198 104 Q C 1.543 177.578 176.000 0.058 0.000 0.960 104 Q CA 1.012 56.864 55.803 0.081 0.000 0.847 104 Q CB 0.167 28.948 28.738 0.072 0.000 0.915 104 Q HN 0.682 nan 8.270 nan 0.000 0.448 105 E N 0.679 120.916 120.200 0.061 0.000 2.204 105 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 105 E C 0.760 177.394 176.600 0.058 0.000 0.989 105 E CA 1.001 57.432 56.400 0.052 0.000 0.824 105 E CB -0.051 29.680 29.700 0.052 0.000 0.756 105 E HN 0.244 nan 8.360 nan 0.000 0.477 106 D N 1.087 121.541 120.400 0.090 0.000 2.264 106 D HA -0.028 4.612 4.640 -0.000 0.000 0.208 106 D C 2.105 178.433 176.300 0.048 0.000 0.966 106 D CA 0.688 54.776 54.000 0.147 0.000 0.864 106 D CB 0.027 40.995 40.800 0.280 0.000 0.933 106 D HN 0.355 nan 8.370 nan 0.000 0.499 107 I N 0.582 121.046 120.570 -0.177 0.000 2.233 107 I HA -0.201 3.969 4.170 -0.000 0.000 0.243 107 I C 2.355 178.357 176.117 -0.192 0.000 1.093 107 I CA 0.635 61.638 61.300 -0.496 0.000 1.380 107 I CB -0.114 37.581 38.000 -0.508 0.000 1.067 107 I HN -0.093 nan 8.210 nan 0.000 0.413 108 I N 0.649 121.172 120.570 -0.078 0.000 2.208 108 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 108 I C 2.474 178.591 176.117 0.001 0.000 1.097 108 I CA 1.431 62.713 61.300 -0.029 0.000 1.363 108 I CB -0.322 37.678 38.000 0.002 0.000 1.051 108 I HN 0.193 nan 8.210 nan 0.000 0.413 109 L N -0.560 120.686 121.223 0.038 0.000 2.046 109 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 109 L C 2.601 179.526 176.870 0.091 0.000 1.077 109 L CA 1.570 56.445 54.840 0.059 0.000 0.747 109 L CB -0.659 41.456 42.059 0.094 0.000 0.896 109 L HN 0.246 nan 8.230 nan 0.000 0.432 110 F N 1.687 121.651 119.950 0.024 0.000 2.186 110 F HA -0.234 4.293 4.527 -0.000 0.000 0.299 110 F C 2.692 178.567 175.800 0.125 0.000 1.090 110 F CA 1.684 59.772 58.000 0.146 0.000 1.307 110 F CB -0.077 39.036 39.000 0.189 0.000 1.019 110 F HN 0.027 nan 8.300 nan 0.000 0.489 111 R N -0.189 120.338 120.500 0.045 0.000 2.161 111 R HA 0.002 4.342 4.340 -0.000 0.000 0.213 111 R C 1.509 177.757 176.300 -0.086 0.000 1.055 111 R CA 1.548 57.625 56.100 -0.038 0.000 0.996 111 R CB -1.290 28.998 30.300 -0.020 0.000 0.901 111 R HN 0.069 nan 8.270 nan 0.000 0.456 112 D N 0.778 121.128 120.400 -0.083 0.000 2.149 112 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 112 D C 1.732 177.923 176.300 -0.181 0.000 0.990 112 D CA 1.197 55.137 54.000 -0.099 0.000 0.839 112 D CB -0.092 40.664 40.800 -0.073 0.000 0.948 112 D HN 0.344 nan 8.370 nan 0.000 0.460 113 R N -1.271 119.043 120.500 -0.310 0.000 2.090 113 R HA 0.065 4.405 4.340 -0.000 0.000 0.219 113 R C 1.338 177.171 176.300 -0.778 0.000 1.100 113 R CA 0.634 56.369 56.100 -0.609 0.000 0.991 113 R CB 0.115 29.884 30.300 -0.885 0.000 0.893 113 R HN 0.163 nan 8.270 nan 0.000 0.443 114 F N -0.752 118.997 119.950 -0.336 0.000 2.728 114 F HA 0.200 4.727 4.527 -0.000 0.000 0.314 114 F C 0.012 175.753 175.800 -0.098 0.000 1.094 114 F CA -0.810 57.006 58.000 -0.307 0.000 1.217 114 F CB 0.523 39.136 39.000 -0.645 0.000 1.056 114 F HN -0.103 nan 8.300 nan 0.000 0.577 115 D N 0.255 120.676 120.400 0.035 0.000 2.358 115 D HA 0.382 5.022 4.640 -0.000 0.000 0.258 115 D C 1.079 177.418 176.300 0.065 0.000 1.223 115 D CA 1.409 55.446 54.000 0.062 0.000 0.886 115 D CB 0.605 41.416 40.800 0.020 0.000 1.120 115 D HN 0.402 nan 8.370 nan 0.000 0.482 116 G N 3.382 112.246 108.800 0.107 0.000 2.195 116 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.246 116 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.246 116 G C 0.249 175.205 174.900 0.093 0.000 0.984 116 G CA 0.106 45.254 45.100 0.080 0.000 0.633 116 G HN 0.622 nan 8.290 nan 0.000 0.525 117 Y N 1.872 122.170 120.300 -0.003 0.000 2.721 117 Y HA 0.357 4.907 4.550 -0.000 0.000 0.329 117 Y C 0.728 176.564 175.900 -0.106 0.000 1.211 117 Y CA 0.181 58.227 58.100 -0.089 0.000 1.512 117 Y CB 0.682 39.096 38.460 -0.078 0.000 1.249 117 Y HN 0.185 nan 8.280 nan 0.000 0.549 118 V N 8.810 128.451 119.914 -0.454 0.000 2.389 118 V HA 0.098 4.218 4.120 -0.000 0.000 0.264 118 V C -0.128 175.755 176.094 -0.350 0.000 1.049 118 V CA -0.406 61.753 62.300 -0.234 0.000 0.932 118 V CB -0.727 30.981 31.823 -0.192 0.000 1.011 118 V HN 0.546 nan 8.190 nan 0.000 0.475 119 F N 4.820 124.806 119.950 0.061 0.000 2.370 119 F HA 0.665 5.192 4.527 -0.000 0.000 0.324 119 F C 0.321 176.183 175.800 0.103 0.000 1.116 119 F CA -0.517 57.515 58.000 0.053 0.000 1.123 119 F CB 1.067 40.116 39.000 0.083 0.000 1.238 119 F HN 0.232 nan 8.300 nan 0.000 0.536 120 L N 1.131 122.516 121.223 0.270 0.000 2.354 120 L HA 0.463 4.803 4.340 -0.000 0.000 0.264 120 L C -0.771 176.198 176.870 0.166 0.000 1.008 120 L CA -1.187 53.786 54.840 0.222 0.000 0.819 120 L CB 1.820 43.964 42.059 0.142 0.000 1.339 120 L HN 0.567 nan 8.230 nan 0.000 0.420 121 D N -0.437 120.050 120.400 0.146 0.000 2.529 121 D HA 0.061 4.700 4.640 -0.000 0.000 0.273 121 D C 0.593 176.941 176.300 0.081 0.000 1.197 121 D CA -0.580 53.459 54.000 0.065 0.000 1.070 121 D CB 0.349 41.166 40.800 0.029 0.000 1.134 121 D HN 0.491 nan 8.370 nan 0.000 0.590 122 N N -0.245 118.488 118.700 0.055 0.000 2.061 122 N HA -0.192 4.548 4.740 -0.000 0.000 0.193 122 N C 0.988 176.531 175.510 0.054 0.000 1.030 122 N CA 1.165 54.244 53.050 0.049 0.000 0.856 122 N CB 0.032 38.539 38.487 0.033 0.000 1.023 122 N HN 0.339 nan 8.380 nan 0.000 0.424 123 K N -0.281 120.155 120.400 0.061 0.000 2.487 123 K HA 0.075 4.395 4.320 -0.000 0.000 0.192 123 K C 0.878 177.514 176.600 0.060 0.000 1.027 123 K CA 0.619 56.938 56.287 0.053 0.000 1.054 123 K CB 0.237 32.766 32.500 0.048 0.000 0.824 123 K HN 0.424 nan 8.250 nan 0.000 0.510 124 G N 1.999 110.846 108.800 0.079 0.000 2.141 124 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.242 124 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.242 124 G C -0.257 174.695 174.900 0.086 0.000 0.982 124 G CA -0.141 45.004 45.100 0.075 0.000 0.662 124 G HN 0.391 nan 8.290 nan 0.000 0.527 125 Q N 0.535 120.409 119.800 0.123 0.000 2.332 125 Q HA 0.483 4.823 4.340 -0.000 0.000 0.263 125 Q C 0.280 176.381 176.000 0.168 0.000 0.979 125 Q CA 0.180 56.048 55.803 0.108 0.000 0.885 125 Q CB 0.954 29.763 28.738 0.119 0.000 1.218 125 Q HN 0.579 nan 8.270 nan 0.000 0.405 126 E N 1.429 121.658 120.200 0.049 0.000 2.301 126 E HA 0.159 4.509 4.350 -0.000 0.000 0.275 126 E C -1.191 175.414 176.600 0.008 0.000 1.030 126 E CA -0.183 56.265 56.400 0.080 0.000 0.852 126 E CB 0.691 30.401 29.700 0.016 0.000 1.060 126 E HN 0.451 nan 8.360 nan 0.000 0.401 127 Y N 2.516 122.894 120.300 0.130 0.000 2.609 127 Y HA 0.199 4.749 4.550 -0.000 0.000 0.350 127 Y C -2.190 173.836 175.900 0.210 0.000 1.050 127 Y CA -2.533 55.679 58.100 0.188 0.000 1.290 127 Y CB 1.112 39.712 38.460 0.232 0.000 1.094 127 Y HN 0.362 nan 8.280 nan 0.000 0.583 128 P HA 0.113 nan 4.420 nan 0.000 0.267 128 P C -0.078 177.372 177.300 0.251 0.000 1.209 128 P CA 0.316 63.534 63.100 0.196 0.000 0.763 128 P CB 1.086 32.840 31.700 0.091 0.000 0.816 129 A N 4.779 127.799 122.820 0.333 0.000 2.304 129 A HA 0.544 4.864 4.320 -0.000 0.000 0.271 129 A C 0.163 177.851 177.584 0.173 0.000 1.091 129 A CA -0.581 51.632 52.037 0.292 0.000 0.812 129 A CB 0.150 19.415 19.000 0.442 0.000 1.056 129 A HN 0.540 nan 8.150 nan 0.000 0.489 130 I N 1.031 121.668 120.570 0.112 0.000 2.465 130 I HA 0.396 4.566 4.170 -0.000 0.000 0.291 130 I C -1.022 175.140 176.117 0.075 0.000 1.014 130 I CA -0.690 60.652 61.300 0.070 0.000 1.093 130 I CB 2.134 40.149 38.000 0.025 0.000 1.267 130 I HN 0.276 nan 8.210 nan 0.000 0.431 131 V N 5.942 125.899 119.914 0.072 0.000 2.444 131 V HA 0.488 4.608 4.120 -0.000 0.000 0.294 131 V C -0.385 175.719 176.094 0.016 0.000 1.022 131 V CA -0.451 61.896 62.300 0.079 0.000 0.850 131 V CB 1.624 33.522 31.823 0.125 0.000 0.992 131 V HN 0.752 nan 8.190 nan 0.000 0.426 132 E N 2.389 122.588 120.200 -0.001 0.000 2.446 132 E HA 0.539 4.889 4.350 -0.000 0.000 0.276 132 E C -1.359 175.205 176.600 -0.060 0.000 0.969 132 E CA -0.954 55.430 56.400 -0.028 0.000 0.800 132 E CB 2.426 32.159 29.700 0.055 0.000 1.341 132 E HN 0.464 nan 8.360 nan 0.000 0.460 133 F N 1.551 121.539 119.950 0.063 0.000 2.572 133 F HA 0.157 4.684 4.527 -0.000 0.000 0.370 133 F C 1.004 176.866 175.800 0.104 0.000 1.103 133 F CA -0.097 57.946 58.000 0.071 0.000 1.286 133 F CB 0.473 39.500 39.000 0.044 0.000 1.105 133 F HN 0.397 nan 8.300 nan 0.000 0.583 134 A N 6.110 129.131 122.820 0.335 0.000 2.540 134 A HA 0.141 4.461 4.320 -0.000 0.000 0.239 134 A C -1.300 176.430 177.584 0.243 0.000 1.061 134 A CA -1.077 51.145 52.037 0.308 0.000 0.758 134 A CB -0.233 18.980 19.000 0.356 0.000 0.991 134 A HN 0.607 nan 8.150 nan 0.000 0.502 135 P HA -0.040 nan 4.420 nan 0.000 0.223 135 P C -0.054 177.381 177.300 0.224 0.000 1.151 135 P CA 0.964 64.170 63.100 0.177 0.000 0.787 135 P CB 0.100 31.884 31.700 0.139 0.000 0.788 136 F N 1.158 121.124 119.950 0.027 0.000 2.449 136 F HA 0.358 4.885 4.527 -0.000 0.000 0.342 136 F C 1.052 176.837 175.800 -0.025 0.000 1.127 136 F CA -1.071 56.916 58.000 -0.021 0.000 0.975 136 F CB 1.377 40.337 39.000 -0.065 0.000 1.146 136 F HN -0.348 nan 8.300 nan 0.000 0.444 137 Q N 3.405 122.993 119.800 -0.353 0.000 2.360 137 Q HA 0.055 4.395 4.340 -0.000 0.000 0.202 137 Q C 0.164 175.871 176.000 -0.488 0.000 0.915 137 Q CA 0.135 55.757 55.803 -0.301 0.000 0.943 137 Q CB 0.214 28.856 28.738 -0.160 0.000 1.064 137 Q HN 0.588 nan 8.270 nan 0.000 0.511 138 K N 0.968 120.783 120.400 -0.975 0.000 2.368 138 K HA 0.303 4.623 4.320 -0.000 0.000 0.282 138 K C -0.661 175.626 176.600 -0.521 0.000 1.035 138 K CA -0.141 55.698 56.287 -0.748 0.000 0.973 138 K CB 0.673 32.607 32.500 -0.944 0.000 0.957 138 K HN -0.019 nan 8.250 nan 0.000 0.474 139 A N 3.152 125.755 122.820 -0.362 0.000 2.310 139 A HA 0.617 4.937 4.320 -0.000 0.000 0.299 139 A C -0.270 177.111 177.584 -0.338 0.000 1.147 139 A CA -0.480 51.317 52.037 -0.400 0.000 0.818 139 A CB 1.043 19.868 19.000 -0.291 0.000 1.096 139 A HN 0.867 nan 8.150 nan 0.000 0.495 140 A N 0.000 122.539 122.820 -0.468 0.000 2.254 140 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 140 A CA 0.000 51.944 52.037 -0.154 0.000 0.836 140 A CB 0.000 19.007 19.000 0.011 0.000 0.831 140 A HN 0.000 nan 8.150 nan 0.000 0.486