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 2w8b_1_G DATA FIRST_RESID 67 DATA SEQUENCE QNNIVYFDLD KYDIRSDFAQ MLDAHANFLR SNPSYKVTVE GHADERGTPE DATA SEQUENCE YNISLGERRA NAVKMYLQGK GVSADQISIV SYGKEKPAVL GHDEAAYSKN DATA SEQUENCE RRAVLVYL 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 67 Q HA 0.000 nan 4.340 nan 0.000 0.214 67 Q C 0.000 176.074 176.000 0.123 0.000 1.003 67 Q CA 0.000 55.864 55.803 0.102 0.000 1.022 67 Q CB 0.000 28.805 28.738 0.112 0.000 1.108 68 N N 0.268 119.041 118.700 0.121 0.000 2.234 68 N HA 0.054 4.794 4.740 -0.000 0.000 0.227 68 N C -0.423 175.239 175.510 0.253 0.000 1.151 68 N CA 0.040 53.189 53.050 0.164 0.000 0.865 68 N CB -0.015 38.547 38.487 0.126 0.000 1.066 68 N HN 0.657 nan 8.380 nan 0.000 0.515 69 N N 0.267 119.054 118.700 0.144 0.000 2.471 69 N HA 0.180 4.920 4.740 -0.000 0.000 0.270 69 N C -1.128 174.327 175.510 -0.091 0.000 1.490 69 N CA -0.291 52.773 53.050 0.023 0.000 0.850 69 N CB -0.077 38.460 38.487 0.083 0.000 1.411 69 N HN 0.150 nan 8.380 nan 0.000 0.488 70 I N 0.623 121.148 120.570 -0.075 0.000 2.499 70 I HA 0.403 4.573 4.170 -0.000 0.000 0.288 70 I C -0.648 175.227 176.117 -0.403 0.000 1.048 70 I CA -1.208 59.941 61.300 -0.252 0.000 1.062 70 I CB 2.540 40.362 38.000 -0.297 0.000 1.238 70 I HN -0.272 nan 8.210 nan 0.000 0.426 71 V N 6.379 125.926 119.914 -0.612 0.000 2.439 71 V HA 0.346 4.466 4.120 -0.000 0.000 0.282 71 V C -0.616 174.709 176.094 -1.282 0.000 1.039 71 V CA -0.507 61.079 62.300 -1.190 0.000 0.913 71 V CB 1.187 32.436 31.823 -0.957 0.000 0.983 71 V HN 0.418 nan 8.190 nan 0.000 0.460 72 Y N 3.699 123.220 120.300 -1.298 0.000 2.419 72 Y HA 0.709 5.259 4.550 0.000 0.000 0.328 72 Y C -0.247 175.159 175.900 -0.823 0.000 1.162 72 Y CA -0.317 57.424 58.100 -0.597 0.000 1.174 72 Y CB 1.617 40.000 38.460 -0.128 0.000 1.228 72 Y HN 0.499 nan 8.280 nan 0.000 0.473 73 F N 0.272 120.275 119.950 0.088 0.000 2.588 73 F HA 0.336 4.863 4.527 -0.000 0.000 0.314 73 F C -0.193 175.668 175.800 0.101 0.000 1.069 73 F CA -1.336 56.703 58.000 0.065 0.000 0.931 73 F CB 1.190 40.208 39.000 0.029 0.000 1.260 73 F HN 0.399 nan 8.300 nan 0.000 0.465 74 D N 0.767 121.325 120.400 0.263 0.000 2.398 74 D HA 0.146 4.786 4.640 -0.000 0.000 0.247 74 D C -0.265 176.137 176.300 0.169 0.000 1.227 74 D CA -0.378 53.729 54.000 0.179 0.000 0.980 74 D CB 0.844 41.717 40.800 0.122 0.000 1.106 74 D HN 0.298 nan 8.370 nan 0.000 0.493 75 L N 1.804 123.102 121.223 0.125 0.000 2.628 75 L HA -0.062 4.277 4.340 -0.000 0.000 0.274 75 L C 0.274 177.194 176.870 0.084 0.000 1.209 75 L CA 0.396 55.295 54.840 0.098 0.000 0.930 75 L CB -0.799 41.311 42.059 0.084 0.000 1.183 75 L HN 0.315 nan 8.230 nan 0.000 0.492 76 D N 2.025 122.473 120.400 0.081 0.000 3.039 76 D HA -0.204 4.436 4.640 -0.000 0.000 0.222 76 D C -0.144 176.202 176.300 0.075 0.000 1.179 76 D CA 1.014 55.065 54.000 0.085 0.000 0.880 76 D CB -0.551 40.294 40.800 0.075 0.000 1.115 76 D HN 0.534 nan 8.370 nan 0.000 0.416 77 K N -0.060 120.385 120.400 0.075 0.000 2.156 77 K HA 0.478 4.798 4.320 -0.000 0.000 0.250 77 K C 0.775 177.418 176.600 0.073 0.000 0.955 77 K CA -0.624 55.669 56.287 0.010 0.000 0.855 77 K CB 1.317 33.865 32.500 0.079 0.000 1.101 77 K HN 0.256 nan 8.250 nan 0.000 0.434 78 Y N -1.855 118.477 120.300 0.053 0.000 2.890 78 Y HA 0.168 4.718 4.550 -0.000 0.000 0.266 78 Y C -0.448 175.571 175.900 0.199 0.000 1.090 78 Y CA -1.282 56.738 58.100 -0.133 0.000 1.258 78 Y CB 0.052 38.345 38.460 -0.278 0.000 1.346 78 Y HN 0.376 nan 8.280 nan 0.000 0.578 79 D N 1.951 122.431 120.400 0.134 0.000 2.390 79 D HA 0.117 4.757 4.640 -0.000 0.000 0.249 79 D C -0.080 176.393 176.300 0.287 0.000 1.144 79 D CA -0.087 54.018 54.000 0.174 0.000 0.880 79 D CB 1.484 42.302 40.800 0.030 0.000 1.182 79 D HN 0.289 nan 8.370 nan 0.000 0.451 80 I N 2.609 123.322 120.570 0.238 0.000 2.494 80 I HA -0.006 4.164 4.170 -0.000 0.000 0.289 80 I C 1.369 177.539 176.117 0.088 0.000 1.106 80 I CA 0.095 61.446 61.300 0.085 0.000 1.369 80 I CB 0.005 38.027 38.000 0.037 0.000 1.410 80 I HN 0.046 nan 8.210 nan 0.000 0.523 81 R N 3.784 124.341 120.500 0.096 0.000 2.577 81 R HA 0.260 4.600 4.340 -0.000 0.000 0.269 81 R C 1.324 177.706 176.300 0.137 0.000 1.084 81 R CA -0.257 55.925 56.100 0.137 0.000 1.163 81 R CB 0.882 31.264 30.300 0.137 0.000 1.100 81 R HN 0.600 nan 8.270 nan 0.000 0.547 82 S N 1.249 116.992 115.700 0.071 0.000 2.383 82 S HA -0.172 4.298 4.470 -0.000 0.000 0.229 82 S C 1.030 175.613 174.600 -0.028 0.000 1.030 82 S CA 1.859 60.083 58.200 0.039 0.000 1.002 82 S CB -0.240 62.972 63.200 0.022 0.000 0.829 82 S HN 0.578 nan 8.310 nan 0.000 0.467 83 D N 0.963 121.284 120.400 -0.132 0.000 2.265 83 D HA -0.078 4.562 4.640 -0.000 0.000 0.208 83 D C 0.893 176.917 176.300 -0.461 0.000 0.977 83 D CA 0.918 54.712 54.000 -0.344 0.000 0.871 83 D CB -0.379 40.091 40.800 -0.550 0.000 0.925 83 D HN 0.511 nan 8.370 nan 0.000 0.485 84 F N -0.132 119.763 119.950 -0.091 0.000 2.695 84 F HA 0.422 4.949 4.527 -0.000 0.000 0.303 84 F C 2.145 177.845 175.800 -0.166 0.000 1.091 84 F CA -0.317 57.606 58.000 -0.129 0.000 1.300 84 F CB -0.008 38.873 39.000 -0.199 0.000 1.071 84 F HN -0.089 nan 8.300 nan 0.000 0.578 85 A N 0.945 123.765 122.820 -0.000 0.000 1.858 85 A HA -0.276 4.044 4.320 -0.000 0.000 0.216 85 A C 2.269 179.906 177.584 0.089 0.000 1.190 85 A CA 2.082 54.130 52.037 0.018 0.000 0.617 85 A CB -0.890 18.194 19.000 0.139 0.000 0.827 85 A HN 0.497 nan 8.150 nan 0.000 0.443 86 Q N -0.801 119.040 119.800 0.068 0.000 2.020 86 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 86 Q C 2.131 178.191 176.000 0.100 0.000 0.982 86 Q CA 2.165 58.016 55.803 0.080 0.000 0.838 86 Q CB -0.484 28.278 28.738 0.040 0.000 0.899 86 Q HN 0.597 nan 8.270 nan 0.000 0.423 87 M N 0.287 119.943 119.600 0.092 0.000 2.089 87 M HA -0.206 4.274 4.480 -0.000 0.000 0.257 87 M C 2.002 178.451 176.300 0.248 0.000 1.071 87 M CA 1.735 57.128 55.300 0.155 0.000 1.096 87 M CB -0.123 32.575 32.600 0.164 0.000 1.330 87 M HN 0.462 nan 8.290 nan 0.000 0.403 88 L N -0.221 121.094 121.223 0.153 0.000 2.141 88 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 88 L C 1.953 178.998 176.870 0.291 0.000 1.094 88 L CA 1.017 55.947 54.840 0.150 0.000 0.763 88 L CB -0.851 41.092 42.059 -0.194 0.000 0.908 88 L HN 0.312 nan 8.230 nan 0.000 0.437 89 D N 0.241 120.802 120.400 0.269 0.000 2.144 89 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 89 D C 2.229 178.647 176.300 0.197 0.000 0.978 89 D CA 1.359 55.512 54.000 0.254 0.000 0.833 89 D CB 0.046 40.965 40.800 0.198 0.000 0.961 89 D HN 0.292 nan 8.370 nan 0.000 0.470 90 A N 1.032 123.950 122.820 0.163 0.000 1.883 90 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 90 A C 1.963 179.606 177.584 0.097 0.000 1.186 90 A CA 1.385 53.471 52.037 0.083 0.000 0.624 90 A CB -0.862 18.140 19.000 0.004 0.000 0.822 90 A HN 0.350 nan 8.150 nan 0.000 0.444 91 H N -0.741 118.434 119.070 0.175 0.000 2.357 91 H HA -0.032 4.524 4.556 -0.000 0.000 0.301 91 H C 2.592 178.094 175.328 0.290 0.000 1.082 91 H CA 1.345 57.544 56.048 0.252 0.000 1.342 91 H CB -0.245 29.665 29.762 0.246 0.000 1.389 91 H HN 0.557 nan 8.280 nan 0.000 0.511 92 A N 2.365 125.389 122.820 0.340 0.000 1.877 92 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 92 A C 2.285 179.977 177.584 0.181 0.000 1.186 92 A CA 1.707 53.896 52.037 0.253 0.000 0.620 92 A CB -0.456 18.677 19.000 0.221 0.000 0.822 92 A HN 0.609 nan 8.150 nan 0.000 0.443 93 N N -0.770 118.021 118.700 0.151 0.000 2.244 93 N HA -0.167 4.573 4.740 -0.000 0.000 0.183 93 N C 1.640 177.186 175.510 0.060 0.000 1.016 93 N CA 1.599 54.698 53.050 0.083 0.000 0.866 93 N CB -0.794 37.727 38.487 0.058 0.000 0.980 93 N HN 0.447 nan 8.380 nan 0.000 0.430 94 F N 1.467 121.401 119.950 -0.026 0.000 2.126 94 F HA -0.021 4.506 4.527 0.000 0.000 0.299 94 F C 2.096 177.856 175.800 -0.068 0.000 1.096 94 F CA 1.139 59.080 58.000 -0.098 0.000 1.255 94 F CB -0.152 38.743 39.000 -0.176 0.000 0.997 94 F HN -0.034 nan 8.300 nan 0.000 0.479 95 L N -0.328 120.954 121.223 0.098 0.000 2.179 95 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 95 L C 2.597 179.445 176.870 -0.037 0.000 1.096 95 L CA 0.929 55.816 54.840 0.078 0.000 0.779 95 L CB -0.473 41.760 42.059 0.291 0.000 0.922 95 L HN -0.004 nan 8.230 nan 0.000 0.443 96 R N -0.776 119.710 120.500 -0.022 0.000 2.066 96 R HA -0.082 4.257 4.340 -0.000 0.000 0.232 96 R C 2.362 178.599 176.300 -0.104 0.000 1.131 96 R CA 1.541 57.620 56.100 -0.034 0.000 0.955 96 R CB -0.389 29.907 30.300 -0.006 0.000 0.851 96 R HN 0.194 nan 8.270 nan 0.000 0.432 97 S N 0.724 116.319 115.700 -0.175 0.000 2.474 97 S HA -0.049 4.421 4.470 -0.000 0.000 0.235 97 S C -0.002 174.412 174.600 -0.311 0.000 0.997 97 S CA 0.936 59.004 58.200 -0.220 0.000 0.949 97 S CB -0.081 62.983 63.200 -0.228 0.000 0.766 97 S HN 0.370 nan 8.310 nan 0.000 0.517 98 N N 0.634 119.070 118.700 -0.440 0.000 2.790 98 N HA 0.268 5.008 4.740 -0.000 0.000 0.256 98 N C -2.708 172.747 175.510 -0.091 0.000 1.409 98 N CA -1.126 51.684 53.050 -0.400 0.000 0.799 98 N CB 1.493 39.367 38.487 -1.022 0.000 1.170 98 N HN 0.030 nan 8.380 nan 0.000 0.507 99 P HA -0.057 nan 4.420 nan 0.000 0.242 99 P C 1.019 178.374 177.300 0.091 0.000 1.197 99 P CA 0.644 63.767 63.100 0.038 0.000 0.765 99 P CB 0.291 31.997 31.700 0.010 0.000 0.936 100 S N -2.556 113.229 115.700 0.141 0.000 2.446 100 S HA -0.042 4.427 4.470 -0.000 0.000 0.225 100 S C 0.723 175.389 174.600 0.110 0.000 1.016 100 S CA -0.081 58.180 58.200 0.102 0.000 0.943 100 S CB -1.173 62.062 63.200 0.058 0.000 0.786 100 S HN -0.036 nan 8.310 nan 0.000 0.508 101 Y N 2.690 123.028 120.300 0.064 0.000 2.511 101 Y HA 0.450 5.000 4.550 -0.000 0.000 0.332 101 Y C 0.792 176.819 175.900 0.211 0.000 1.177 101 Y CA -0.335 57.869 58.100 0.173 0.000 1.422 101 Y CB 0.506 39.130 38.460 0.274 0.000 1.271 101 Y HN -0.007 nan 8.280 nan 0.000 0.550 102 K N 2.617 123.189 120.400 0.286 0.000 2.183 102 K HA 0.487 4.807 4.320 -0.000 0.000 0.274 102 K C -1.113 175.651 176.600 0.273 0.000 1.009 102 K CA -0.636 55.783 56.287 0.220 0.000 0.888 102 K CB 1.934 34.495 32.500 0.103 0.000 1.078 102 K HN 0.491 nan 8.250 nan 0.000 0.459 103 V N 2.886 122.876 119.914 0.127 0.000 2.555 103 V HA 0.420 4.540 4.120 -0.000 0.000 0.302 103 V C -0.804 175.220 176.094 -0.116 0.000 1.038 103 V CA -0.373 61.830 62.300 -0.162 0.000 0.887 103 V CB 2.093 33.734 31.823 -0.304 0.000 0.991 103 V HN 0.768 nan 8.190 nan 0.000 0.434 104 T N 6.061 120.523 114.554 -0.153 0.000 2.749 104 T HA 0.471 4.821 4.350 -0.000 0.000 0.287 104 T C -0.427 174.204 174.700 -0.115 0.000 0.970 104 T CA -0.252 61.793 62.100 -0.091 0.000 0.980 104 T CB 1.255 70.094 68.868 -0.048 0.000 0.924 104 T HN 0.499 nan 8.240 nan 0.000 0.456 105 V N 4.553 124.412 119.914 -0.091 0.000 2.334 105 V HA 0.253 4.373 4.120 -0.000 0.000 0.267 105 V C 0.402 176.458 176.094 -0.064 0.000 1.040 105 V CA -0.652 61.596 62.300 -0.086 0.000 0.866 105 V CB 0.515 32.291 31.823 -0.077 0.000 1.019 105 V HN 0.835 nan 8.190 nan 0.000 0.468 106 E N 3.674 123.862 120.200 -0.020 0.000 2.115 106 E HA 0.530 4.880 4.350 -0.000 0.000 0.282 106 E C 0.359 176.920 176.600 -0.065 0.000 0.987 106 E CA -0.234 56.175 56.400 0.015 0.000 0.797 106 E CB 1.894 31.696 29.700 0.170 0.000 1.086 106 E HN 0.803 nan 8.360 nan 0.000 0.397 107 G N 2.883 111.554 108.800 -0.216 0.000 2.417 107 G HA2 0.443 4.403 3.960 -0.000 0.000 0.334 107 G HA3 0.443 4.403 3.960 -0.000 0.000 0.334 107 G C -0.632 174.030 174.900 -0.396 0.000 1.150 107 G CA -0.261 44.715 45.100 -0.206 0.000 0.923 107 G HN 0.508 nan 8.290 nan 0.000 0.485 108 H N -0.769 118.281 119.070 -0.034 0.000 2.977 108 H HA 0.720 5.276 4.556 -0.000 0.000 0.350 108 H C -0.368 174.939 175.328 -0.035 0.000 1.238 108 H CA -0.334 55.713 56.048 -0.001 0.000 1.124 108 H CB 2.275 32.051 29.762 0.023 0.000 1.866 108 H HN 0.827 nan 8.280 nan 0.000 0.550 109 A N 0.753 123.647 122.820 0.123 0.000 2.532 109 A HA 0.456 4.776 4.320 -0.000 0.000 0.290 109 A C -0.909 176.705 177.584 0.050 0.000 1.143 109 A CA -0.700 51.365 52.037 0.045 0.000 0.728 109 A CB 1.640 20.636 19.000 -0.007 0.000 1.317 109 A HN 0.766 nan 8.150 nan 0.000 0.414 110 D N -1.071 119.324 120.400 -0.009 0.000 2.506 110 D HA 0.286 4.926 4.640 -0.000 0.000 0.272 110 D C 0.784 177.000 176.300 -0.140 0.000 1.214 110 D CA 0.195 54.145 54.000 -0.083 0.000 1.067 110 D CB 0.351 41.036 40.800 -0.192 0.000 1.117 110 D HN 0.669 nan 8.370 nan 0.000 0.578 111 E N -0.932 119.138 120.200 -0.216 0.000 2.427 111 E HA -0.077 4.273 4.350 -0.000 0.000 0.196 111 E C 0.042 176.583 176.600 -0.099 0.000 1.028 111 E CA -0.048 56.304 56.400 -0.079 0.000 0.864 111 E CB -0.021 29.716 29.700 0.061 0.000 0.813 111 E HN 0.254 nan 8.360 nan 0.000 0.514 112 R N 0.989 121.358 120.500 -0.219 0.000 2.347 112 R HA 0.436 4.776 4.340 -0.000 0.000 0.304 112 R C 0.284 176.560 176.300 -0.039 0.000 1.072 112 R CA 0.604 56.633 56.100 -0.119 0.000 0.980 112 R CB 1.278 31.486 30.300 -0.154 0.000 0.986 112 R HN 0.346 nan 8.270 nan 0.000 0.448 113 G N 1.049 109.848 108.800 -0.002 0.000 2.306 113 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.262 113 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.262 113 G C -0.876 174.052 174.900 0.046 0.000 1.263 113 G CA -0.437 44.685 45.100 0.037 0.000 1.088 113 G HN 0.683 nan 8.290 nan 0.000 0.489 114 T N -2.003 112.603 114.554 0.086 0.000 2.906 114 T HA 0.753 5.103 4.350 -0.000 0.000 0.295 114 T C -2.079 172.667 174.700 0.077 0.000 1.075 114 T CA -0.913 61.229 62.100 0.070 0.000 1.005 114 T CB 2.736 71.641 68.868 0.062 0.000 1.136 114 T HN 0.291 nan 8.240 nan 0.000 0.498 115 P HA -0.028 nan 4.420 nan 0.000 0.215 115 P C 1.538 178.847 177.300 0.015 0.000 1.157 115 P CA 0.938 64.058 63.100 0.033 0.000 0.863 115 P CB 0.191 31.909 31.700 0.029 0.000 0.787 116 E N -1.615 118.600 120.200 0.024 0.000 2.072 116 E HA -0.171 4.179 4.350 -0.000 0.000 0.190 116 E C 2.074 178.668 176.600 -0.010 0.000 0.982 116 E CA 1.012 57.411 56.400 -0.001 0.000 0.803 116 E CB -0.932 28.776 29.700 0.012 0.000 0.755 116 E HN 0.330 nan 8.360 nan 0.000 0.453 117 Y N 2.542 122.823 120.300 -0.031 0.000 2.181 117 Y HA -0.176 4.374 4.550 -0.000 0.000 0.288 117 Y C 1.696 177.571 175.900 -0.043 0.000 1.146 117 Y CA 1.676 59.754 58.100 -0.036 0.000 1.164 117 Y CB -0.238 38.205 38.460 -0.029 0.000 0.982 117 Y HN 0.001 nan 8.280 nan 0.000 0.515 118 N N 0.474 119.131 118.700 -0.072 0.000 2.443 118 N HA -0.151 4.589 4.740 -0.000 0.000 0.184 118 N C 1.674 177.057 175.510 -0.212 0.000 1.037 118 N CA 1.028 53.999 53.050 -0.132 0.000 0.896 118 N CB -0.346 38.142 38.487 0.000 0.000 0.959 118 N HN 0.379 nan 8.380 nan 0.000 0.442 119 I N 0.641 121.083 120.570 -0.214 0.000 2.315 119 I HA -0.280 3.890 4.170 -0.000 0.000 0.251 119 I C 2.246 178.189 176.117 -0.291 0.000 1.125 119 I CA 1.294 62.462 61.300 -0.220 0.000 1.392 119 I CB -1.377 36.506 38.000 -0.195 0.000 1.065 119 I HN 0.226 nan 8.210 nan 0.000 0.424 120 S N 0.923 116.370 115.700 -0.422 0.000 2.402 120 S HA -0.095 4.375 4.470 -0.000 0.000 0.229 120 S C 2.054 176.441 174.600 -0.355 0.000 1.021 120 S CA 0.701 58.644 58.200 -0.429 0.000 0.974 120 S CB -0.745 62.088 63.200 -0.613 0.000 0.800 120 S HN 0.450 nan 8.310 nan 0.000 0.484 121 L N 1.422 122.454 121.223 -0.319 0.000 2.056 121 L HA 0.084 4.424 4.340 -0.000 0.000 0.207 121 L C 3.071 179.798 176.870 -0.238 0.000 1.078 121 L CA 1.184 55.895 54.840 -0.214 0.000 0.749 121 L CB -1.292 40.695 42.059 -0.120 0.000 0.901 121 L HN 0.514 nan 8.230 nan 0.000 0.433 122 G N -0.351 108.320 108.800 -0.214 0.000 2.422 122 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 122 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 122 G C 1.430 176.176 174.900 -0.257 0.000 1.146 122 G CA 0.567 45.534 45.100 -0.221 0.000 0.769 122 G HN 0.417 nan 8.290 nan 0.000 0.547 123 E N 0.262 120.305 120.200 -0.263 0.000 2.077 123 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 123 E C 2.762 179.189 176.600 -0.288 0.000 0.989 123 E CA 0.600 56.847 56.400 -0.255 0.000 0.800 123 E CB -0.144 29.412 29.700 -0.240 0.000 0.746 123 E HN 0.364 nan 8.360 nan 0.000 0.452 124 R N 0.647 120.922 120.500 -0.375 0.000 2.091 124 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 124 R C 2.439 178.492 176.300 -0.411 0.000 1.136 124 R CA 1.242 57.015 56.100 -0.544 0.000 0.959 124 R CB -0.212 29.534 30.300 -0.923 0.000 0.856 124 R HN 0.079 nan 8.270 nan 0.000 0.437 125 R N 0.270 120.523 120.500 -0.412 0.000 2.062 125 R HA -0.061 4.279 4.340 -0.000 0.000 0.231 125 R C 2.412 178.590 176.300 -0.204 0.000 1.136 125 R CA 1.481 57.265 56.100 -0.527 0.000 0.948 125 R CB -0.413 29.337 30.300 -0.916 0.000 0.845 125 R HN 0.205 nan 8.270 nan 0.000 0.430 126 A N 1.265 123.976 122.820 -0.182 0.000 1.902 126 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 126 A C 1.964 179.505 177.584 -0.072 0.000 1.181 126 A CA 1.527 53.504 52.037 -0.100 0.000 0.623 126 A CB -0.825 18.102 19.000 -0.123 0.000 0.818 126 A HN 0.403 nan 8.150 nan 0.000 0.443 127 N N 0.326 118.960 118.700 -0.110 0.000 2.104 127 N HA -0.192 4.548 4.740 -0.000 0.000 0.190 127 N C 1.928 177.434 175.510 -0.007 0.000 1.024 127 N CA 1.510 54.514 53.050 -0.077 0.000 0.853 127 N CB -0.202 38.209 38.487 -0.127 0.000 1.008 127 N HN 0.406 nan 8.380 nan 0.000 0.424 128 A N 0.695 123.528 122.820 0.022 0.000 1.902 128 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 128 A C 2.473 180.157 177.584 0.167 0.000 1.181 128 A CA 1.256 53.376 52.037 0.138 0.000 0.623 128 A CB -0.715 18.430 19.000 0.240 0.000 0.818 128 A HN 0.202 nan 8.150 nan 0.000 0.443 129 V N 0.077 120.065 119.914 0.123 0.000 2.358 129 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 129 V C 2.506 178.676 176.094 0.127 0.000 1.047 129 V CA 2.298 64.663 62.300 0.108 0.000 1.035 129 V CB -0.615 31.227 31.823 0.031 0.000 0.658 129 V HN 0.660 nan 8.190 nan 0.000 0.452 130 K N -0.528 119.916 120.400 0.073 0.000 2.032 130 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 130 K C 2.237 178.894 176.600 0.094 0.000 1.048 130 K CA 1.695 58.021 56.287 0.064 0.000 0.927 130 K CB -0.136 32.376 32.500 0.020 0.000 0.712 130 K HN 0.215 nan 8.250 nan 0.000 0.441 131 M N -0.299 119.359 119.600 0.097 0.000 2.175 131 M HA -0.154 4.326 4.480 -0.000 0.000 0.264 131 M C 2.045 178.409 176.300 0.107 0.000 1.063 131 M CA 1.388 56.739 55.300 0.085 0.000 1.119 131 M CB -1.190 31.456 32.600 0.076 0.000 1.377 131 M HN 0.214 nan 8.290 nan 0.000 0.415 132 Y N 1.281 121.616 120.300 0.058 0.000 2.081 132 Y HA -0.255 4.295 4.550 -0.000 0.000 0.280 132 Y C 2.197 178.136 175.900 0.064 0.000 1.163 132 Y CA 1.904 60.044 58.100 0.066 0.000 1.135 132 Y CB -0.340 38.166 38.460 0.077 0.000 0.970 132 Y HN 0.107 nan 8.280 nan 0.000 0.498 133 L N -0.124 121.264 121.223 0.275 0.000 2.083 133 L HA -0.273 4.067 4.340 -0.000 0.000 0.209 133 L C 2.474 179.389 176.870 0.074 0.000 1.083 133 L CA 1.543 56.499 54.840 0.193 0.000 0.752 133 L CB -0.669 41.505 42.059 0.193 0.000 0.899 133 L HN 0.357 nan 8.230 nan 0.000 0.433 134 Q N -0.238 119.593 119.800 0.051 0.000 2.167 134 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 134 Q C 2.304 178.295 176.000 -0.015 0.000 0.970 134 Q CA 1.347 57.164 55.803 0.023 0.000 0.855 134 Q CB -0.353 28.398 28.738 0.023 0.000 0.911 134 Q HN 0.621 nan 8.270 nan 0.000 0.438 135 G N 1.026 109.790 108.800 -0.060 0.000 2.471 135 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.219 135 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.219 135 G C 1.368 176.196 174.900 -0.121 0.000 1.125 135 G CA 0.426 45.459 45.100 -0.112 0.000 0.775 135 G HN 0.023 nan 8.290 nan 0.000 0.548 136 K N 0.207 120.545 120.400 -0.103 0.000 2.437 136 K HA 0.261 4.581 4.320 -0.000 0.000 0.205 136 K C 1.298 177.899 176.600 0.002 0.000 1.026 136 K CA 0.078 56.333 56.287 -0.053 0.000 1.153 136 K CB 0.192 32.684 32.500 -0.012 0.000 0.863 136 K HN 0.309 nan 8.250 nan 0.000 0.502 137 G N 0.472 109.273 108.800 0.000 0.000 2.132 137 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.234 137 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.234 137 G C 0.043 174.961 174.900 0.031 0.000 0.989 137 G CA 0.087 45.195 45.100 0.012 0.000 0.676 137 G HN 0.115 nan 8.290 nan 0.000 0.522 138 V N 0.953 120.896 119.914 0.048 0.000 2.546 138 V HA 0.594 4.714 4.120 -0.000 0.000 0.284 138 V C 1.321 177.448 176.094 0.054 0.000 1.050 138 V CA 0.247 62.587 62.300 0.068 0.000 0.981 138 V CB 1.679 33.567 31.823 0.108 0.000 0.990 138 V HN 0.456 nan 8.190 nan 0.000 0.474 139 S N 3.403 119.134 115.700 0.053 0.000 2.525 139 S HA 0.201 4.671 4.470 -0.000 0.000 0.285 139 S C 1.460 176.086 174.600 0.045 0.000 1.283 139 S CA 0.044 58.270 58.200 0.043 0.000 1.072 139 S CB 0.797 64.022 63.200 0.043 0.000 0.867 139 S HN 0.999 nan 8.310 nan 0.000 0.492 140 A N 4.522 127.361 122.820 0.031 0.000 1.948 140 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 140 A C 1.461 179.061 177.584 0.027 0.000 1.177 140 A CA 2.282 54.334 52.037 0.026 0.000 0.636 140 A CB -0.773 18.236 19.000 0.014 0.000 0.815 140 A HN 0.896 nan 8.150 nan 0.000 0.449 141 D N -0.771 119.646 120.400 0.027 0.000 2.371 141 D HA -0.037 4.603 4.640 -0.000 0.000 0.221 141 D C 1.641 177.965 176.300 0.040 0.000 0.986 141 D CA 0.702 54.717 54.000 0.026 0.000 0.899 141 D CB -0.086 40.727 40.800 0.020 0.000 0.902 141 D HN 0.594 nan 8.370 nan 0.000 0.530 142 Q N -0.096 119.739 119.800 0.059 0.000 2.320 142 Q HA 0.244 4.584 4.340 -0.000 0.000 0.201 142 Q C -0.275 175.778 176.000 0.089 0.000 0.910 142 Q CA 0.204 56.061 55.803 0.091 0.000 0.946 142 Q CB 0.620 29.432 28.738 0.124 0.000 1.062 142 Q HN 0.358 nan 8.270 nan 0.000 0.503 143 I N 0.089 120.690 120.570 0.053 0.000 2.512 143 I HA 0.273 4.443 4.170 -0.000 0.000 0.287 143 I C -0.663 175.455 176.117 0.003 0.000 1.069 143 I CA -0.596 60.723 61.300 0.031 0.000 1.056 143 I CB 2.292 40.313 38.000 0.034 0.000 1.229 143 I HN -0.191 nan 8.210 nan 0.000 0.429 144 S N 6.126 121.817 115.700 -0.015 0.000 2.537 144 S HA 0.794 5.264 4.470 -0.000 0.000 0.301 144 S C -0.441 174.126 174.600 -0.055 0.000 1.092 144 S CA -0.673 57.507 58.200 -0.034 0.000 1.048 144 S CB 2.254 65.434 63.200 -0.033 0.000 1.053 144 S HN 0.588 nan 8.310 nan 0.000 0.501 145 I N -0.716 119.810 120.570 -0.074 0.000 2.530 145 I HA 0.882 5.052 4.170 -0.000 0.000 0.297 145 I C -1.312 174.724 176.117 -0.136 0.000 1.011 145 I CA -0.812 60.428 61.300 -0.100 0.000 1.107 145 I CB 1.776 39.712 38.000 -0.107 0.000 1.285 145 I HN 0.328 nan 8.210 nan 0.000 0.436 146 V N 4.678 124.490 119.914 -0.169 0.000 2.488 146 V HA 0.420 4.540 4.120 -0.000 0.000 0.293 146 V C -0.152 175.728 176.094 -0.356 0.000 1.027 146 V CA -0.441 61.695 62.300 -0.273 0.000 0.862 146 V CB 1.345 32.994 31.823 -0.289 0.000 1.008 146 V HN 0.888 nan 8.190 nan 0.000 0.428 147 S N 3.610 119.081 115.700 -0.382 0.000 2.475 147 S HA 0.505 4.975 4.470 -0.000 0.000 0.281 147 S C 0.119 174.419 174.600 -0.501 0.000 1.198 147 S CA -0.277 57.696 58.200 -0.377 0.000 1.063 147 S CB 0.527 63.558 63.200 -0.282 0.000 0.972 147 S HN 0.578 nan 8.310 nan 0.000 0.486 148 Y N 4.278 124.388 120.300 -0.317 0.000 2.466 148 Y HA 0.248 4.798 4.550 -0.000 0.000 0.272 148 Y C 1.988 177.816 175.900 -0.121 0.000 1.169 148 Y CA 0.334 58.314 58.100 -0.200 0.000 1.285 148 Y CB -0.323 38.027 38.460 -0.183 0.000 1.078 148 Y HN 1.066 nan 8.280 nan 0.000 0.523 149 G N 1.919 110.691 108.800 -0.047 0.000 2.651 149 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.315 149 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.315 149 G C 0.986 175.927 174.900 0.068 0.000 1.258 149 G CA 1.018 46.103 45.100 -0.025 0.000 1.002 149 G HN 0.522 nan 8.290 nan 0.000 0.551 150 K N 0.359 120.799 120.400 0.066 0.000 2.440 150 K HA 0.457 4.777 4.320 -0.000 0.000 0.206 150 K C 1.077 177.738 176.600 0.101 0.000 1.025 150 K CA 0.444 56.781 56.287 0.084 0.000 1.135 150 K CB 0.837 33.366 32.500 0.048 0.000 0.856 150 K HN 0.285 nan 8.250 nan 0.000 0.502 151 E N 1.668 121.945 120.200 0.130 0.000 2.371 151 E HA 0.040 4.390 4.350 -0.000 0.000 0.194 151 E C 0.138 176.800 176.600 0.104 0.000 1.012 151 E CA 0.659 57.131 56.400 0.120 0.000 0.860 151 E CB 0.321 30.113 29.700 0.152 0.000 0.811 151 E HN 0.224 nan 8.360 nan 0.000 0.502 152 K N 1.477 121.955 120.400 0.130 0.000 3.084 152 K HA 0.211 4.531 4.320 -0.000 0.000 0.172 152 K C -2.543 174.056 176.600 -0.002 0.000 1.078 152 K CA -1.501 54.803 56.287 0.028 0.000 0.875 152 K CB 1.647 34.071 32.500 -0.128 0.000 1.064 152 K HN -0.004 nan 8.250 nan 0.000 0.597 153 P HA 0.005 nan 4.420 nan 0.000 0.269 153 P C 0.332 177.582 177.300 -0.083 0.000 1.215 153 P CA 0.097 63.181 63.100 -0.028 0.000 0.780 153 P CB 1.197 32.905 31.700 0.013 0.000 0.898 154 A N 2.000 124.762 122.820 -0.098 0.000 2.030 154 A HA 0.205 4.525 4.320 -0.000 0.000 0.215 154 A C 0.871 178.432 177.584 -0.038 0.000 1.164 154 A CA 0.988 52.976 52.037 -0.082 0.000 0.697 154 A CB 0.022 18.981 19.000 -0.069 0.000 0.827 154 A HN 0.418 nan 8.150 nan 0.000 0.457 155 V N 0.094 119.994 119.914 -0.023 0.000 2.971 155 V HA 0.384 4.504 4.120 -0.000 0.000 0.309 155 V C -0.911 175.164 176.094 -0.032 0.000 1.130 155 V CA -0.751 61.534 62.300 -0.025 0.000 0.964 155 V CB 2.149 33.961 31.823 -0.018 0.000 1.029 155 V HN 0.379 nan 8.190 nan 0.000 0.427 156 L N 3.235 124.426 121.223 -0.054 0.000 2.399 156 L HA 0.973 5.313 4.340 -0.000 0.000 0.265 156 L C 0.652 177.422 176.870 -0.166 0.000 1.089 156 L CA 0.208 54.994 54.840 -0.089 0.000 0.802 156 L CB 1.587 43.605 42.059 -0.068 0.000 1.180 156 L HN 0.915 nan 8.230 nan 0.000 0.454 157 G N -0.011 108.580 108.800 -0.347 0.000 2.359 157 G HA2 0.057 4.017 3.960 -0.000 0.000 0.314 157 G HA3 0.057 4.017 3.960 -0.000 0.000 0.314 157 G C -0.971 173.487 174.900 -0.736 0.000 1.364 157 G CA -0.816 43.985 45.100 -0.497 0.000 0.978 157 G HN 0.632 nan 8.290 nan 0.000 0.615 158 H N 0.666 119.667 119.070 -0.115 0.000 2.549 158 H HA 0.308 4.864 4.556 -0.000 0.000 0.253 158 H C -0.278 174.794 175.328 -0.427 0.000 1.170 158 H CA 0.450 56.415 56.048 -0.139 0.000 0.943 158 H CB 0.700 30.473 29.762 0.018 0.000 1.849 158 H HN 0.742 nan 8.280 nan 0.000 0.603 159 D N -1.270 118.737 120.400 -0.656 0.000 2.592 159 D HA 0.031 4.671 4.640 -0.000 0.000 0.263 159 D C 1.041 176.867 176.300 -0.789 0.000 1.132 159 D CA -0.721 52.916 54.000 -0.606 0.000 0.996 159 D CB 1.091 41.742 40.800 -0.248 0.000 1.442 159 D HN -0.179 nan 8.370 nan 0.000 0.486 160 E N 0.287 120.262 120.200 -0.375 0.000 2.171 160 E HA -0.142 4.208 4.350 -0.000 0.000 0.197 160 E C 1.867 178.407 176.600 -0.101 0.000 0.997 160 E CA 2.010 58.328 56.400 -0.137 0.000 0.810 160 E CB -0.704 28.990 29.700 -0.010 0.000 0.738 160 E HN 0.519 nan 8.360 nan 0.000 0.467 161 A N 0.493 123.230 122.820 -0.139 0.000 1.908 161 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 161 A C 2.414 179.947 177.584 -0.085 0.000 1.181 161 A CA 2.440 54.418 52.037 -0.098 0.000 0.627 161 A CB -0.957 17.984 19.000 -0.098 0.000 0.818 161 A HN 0.380 nan 8.150 nan 0.000 0.445 162 A N -1.564 121.164 122.820 -0.153 0.000 1.874 162 A HA 0.097 4.417 4.320 -0.000 0.000 0.214 162 A C 2.083 179.728 177.584 0.101 0.000 1.189 162 A CA 1.313 53.305 52.037 -0.076 0.000 0.615 162 A CB -0.736 18.164 19.000 -0.167 0.000 0.830 162 A HN 0.504 nan 8.150 nan 0.000 0.443 163 Y N 1.056 121.365 120.300 0.014 0.000 2.165 163 Y HA -0.154 4.396 4.550 -0.000 0.000 0.286 163 Y C 3.005 178.946 175.900 0.068 0.000 1.155 163 Y CA 0.832 58.958 58.100 0.044 0.000 1.164 163 Y CB -1.236 37.255 38.460 0.053 0.000 0.978 163 Y HN 0.263 nan 8.280 nan 0.000 0.513 164 S N -0.217 115.613 115.700 0.217 0.000 2.382 164 S HA -0.168 4.302 4.470 -0.000 0.000 0.228 164 S C 1.843 176.540 174.600 0.162 0.000 1.027 164 S CA 1.343 59.636 58.200 0.155 0.000 0.991 164 S CB -0.218 63.016 63.200 0.057 0.000 0.823 164 S HN 0.452 nan 8.310 nan 0.000 0.469 165 K N 1.163 121.632 120.400 0.116 0.000 2.366 165 K HA 0.136 4.456 4.320 -0.000 0.000 0.198 165 K C 1.098 177.836 176.600 0.230 0.000 1.044 165 K CA 0.606 56.989 56.287 0.161 0.000 0.973 165 K CB 0.014 32.553 32.500 0.065 0.000 0.767 165 K HN 0.180 nan 8.250 nan 0.000 0.475 166 N N 0.678 119.486 118.700 0.179 0.000 2.325 166 N HA -0.002 4.738 4.740 -0.000 0.000 0.182 166 N C -0.176 175.417 175.510 0.139 0.000 1.088 166 N CA 0.325 53.443 53.050 0.113 0.000 0.879 166 N CB 0.443 38.994 38.487 0.106 0.000 0.983 166 N HN 0.037 nan 8.380 nan 0.000 0.471 167 R N 2.151 122.784 120.500 0.222 0.000 2.308 167 R HA 0.223 4.563 4.340 -0.000 0.000 0.325 167 R C 0.255 176.742 176.300 0.312 0.000 1.161 167 R CA -0.054 56.193 56.100 0.245 0.000 1.022 167 R CB 0.306 30.762 30.300 0.259 0.000 1.091 167 R HN 0.215 nan 8.270 nan 0.000 0.497 168 R N 0.171 120.807 120.500 0.226 0.000 2.712 168 R HA 0.642 4.982 4.340 -0.000 0.000 0.272 168 R C -2.077 174.332 176.300 0.181 0.000 1.032 168 R CA -0.936 55.216 56.100 0.087 0.000 0.874 168 R CB 1.390 31.525 30.300 -0.274 0.000 1.256 168 R HN 0.329 nan 8.270 nan 0.000 0.468 169 A N 1.501 124.388 122.820 0.112 0.000 2.343 169 A HA 0.609 4.929 4.320 -0.000 0.000 0.308 169 A C -0.996 176.565 177.584 -0.039 0.000 1.092 169 A CA -0.737 51.355 52.037 0.092 0.000 0.751 169 A CB 1.912 20.991 19.000 0.132 0.000 1.203 169 A HN 0.378 nan 8.150 nan 0.000 0.452 170 V N 3.201 123.119 119.914 0.006 0.000 2.435 170 V HA 0.378 4.498 4.120 -0.000 0.000 0.290 170 V C -0.549 175.487 176.094 -0.096 0.000 1.030 170 V CA -0.450 61.818 62.300 -0.055 0.000 0.881 170 V CB 1.228 33.052 31.823 0.002 0.000 0.983 170 V HN 0.735 nan 8.190 nan 0.000 0.445 171 L N 5.909 127.027 121.223 -0.175 0.000 2.260 171 L HA 0.549 4.889 4.340 -0.000 0.000 0.289 171 L C -0.187 176.533 176.870 -0.250 0.000 1.057 171 L CA 0.314 54.990 54.840 -0.274 0.000 0.811 171 L CB 1.420 43.201 42.059 -0.463 0.000 1.184 171 L HN 0.426 nan 8.230 nan 0.000 0.429 172 V N 3.478 123.219 119.914 -0.287 0.000 2.656 172 V HA 0.381 4.501 4.120 -0.000 0.000 0.307 172 V C -1.034 174.893 176.094 -0.277 0.000 1.051 172 V CA -0.759 61.443 62.300 -0.164 0.000 0.893 172 V CB 1.807 33.604 31.823 -0.043 0.000 0.999 172 V HN 0.399 nan 8.190 nan 0.000 0.426 173 Y N 4.142 124.489 120.300 0.080 0.000 2.721 173 Y HA 0.491 5.041 4.550 -0.000 0.000 0.328 173 Y C 0.497 176.449 175.900 0.087 0.000 1.003 173 Y CA -0.456 57.712 58.100 0.114 0.000 1.275 173 Y CB 0.747 39.298 38.460 0.152 0.000 1.097 173 Y HN 0.436 nan 8.280 nan 0.000 0.514 174 L N 0.000 121.317 121.223 0.156 0.000 2.949 174 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 174 L CA 0.000 54.900 54.840 0.099 0.000 0.813 174 L CB 0.000 42.094 42.059 0.058 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502