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 3emf_1_B DATA FIRST_RESID 53 DATA SEQUENCE TPVTNKLKAY GDANFNFTNN SIADAEKQVQ EAYKGLLNLN EKNAXXXLLV DATA SEQUENCE EDNTAATVGN LRKLGWVLSS KNGTRNEKSQ QVKHADEVLF EGKGGVQVTS DATA SEQUENCE TSENGKHTIT FAL 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 53 T HA 0.000 nan 4.350 nan 0.000 0.228 53 T C 0.000 174.699 174.700 -0.002 0.000 1.109 53 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 53 T CB 0.000 nan 68.868 nan 0.000 0.612 54 P HA 0.698 nan 4.420 nan 0.000 0.280 54 P C -1.082 176.216 177.300 -0.003 0.000 1.244 54 P CA -0.272 62.826 63.100 -0.002 0.000 0.784 54 P CB 0.528 32.227 31.700 -0.002 0.000 0.913 55 V N 1.580 121.492 119.914 -0.003 0.000 2.487 55 V HA 0.723 4.840 4.120 -0.005 0.000 0.298 55 V C 0.284 176.375 176.094 -0.005 0.000 1.028 55 V CA -0.447 61.850 62.300 -0.004 0.000 0.860 55 V CB 1.877 33.697 31.823 -0.004 0.000 0.991 55 V HN 0.781 nan 8.190 nan 0.000 0.427 56 T N 1.873 116.424 114.554 -0.006 0.000 2.883 56 T HA 0.862 5.209 4.350 -0.005 0.000 0.296 56 T C -0.560 174.135 174.700 -0.008 0.000 1.117 56 T CA -0.374 61.722 62.100 -0.006 0.000 1.006 56 T CB 2.106 70.971 68.868 -0.006 0.000 1.191 56 T HN 1.523 nan 8.240 nan 0.000 0.508 57 N N -0.585 118.109 118.700 -0.010 0.000 2.853 57 N HA 0.402 5.139 4.740 -0.005 0.000 0.258 57 N C -0.736 174.764 175.510 -0.016 0.000 1.444 57 N CA -1.195 51.847 53.050 -0.013 0.000 0.837 57 N CB 1.138 39.617 38.487 -0.014 0.000 1.489 57 N HN 0.631 nan 8.380 nan 0.000 0.529 58 K N -0.063 120.324 120.400 -0.021 0.000 2.446 58 K HA 0.321 4.638 4.320 -0.005 0.000 0.203 58 K C -0.181 176.399 176.600 -0.033 0.000 1.027 58 K CA -0.247 56.026 56.287 -0.025 0.000 1.166 58 K CB -0.265 32.219 32.500 -0.027 0.000 0.869 58 K HN 0.370 nan 8.250 nan 0.000 0.504 59 L N 2.107 123.310 121.223 -0.033 0.000 2.490 59 L HA 0.027 4.364 4.340 -0.005 0.000 0.274 59 L C 0.513 177.355 176.870 -0.046 0.000 1.201 59 L CA 0.552 55.365 54.840 -0.045 0.000 0.869 59 L CB 0.228 42.263 42.059 -0.040 0.000 1.123 59 L HN 0.030 nan 8.230 nan 0.000 0.484 60 K N 2.089 122.450 120.400 -0.065 0.000 2.211 60 K HA 0.767 5.084 4.320 -0.005 0.000 0.237 60 K C -0.560 175.984 176.600 -0.094 0.000 1.002 60 K CA -0.880 55.376 56.287 -0.052 0.000 0.885 60 K CB 1.815 34.299 32.500 -0.026 0.000 1.136 60 K HN 0.618 nan 8.250 nan 0.000 0.448 61 A N 0.904 123.690 122.820 -0.057 0.000 2.295 61 A HA 0.444 4.761 4.320 -0.005 0.000 0.318 61 A C -1.042 176.512 177.584 -0.051 0.000 1.134 61 A CA -0.538 51.458 52.037 -0.069 0.000 0.827 61 A CB 0.051 19.061 19.000 0.017 0.000 1.136 61 A HN 0.549 nan 8.150 nan 0.000 0.493 62 Y N 0.476 120.845 120.300 0.114 0.000 2.712 62 Y HA 0.316 4.862 4.550 -0.006 0.000 0.333 62 Y C 1.680 177.620 175.900 0.066 0.000 1.225 62 Y CA 1.746 59.904 58.100 0.095 0.000 1.499 62 Y CB 0.363 38.881 38.460 0.097 0.000 1.288 62 Y HN 1.237 nan 8.280 nan 0.000 0.575 63 G N 1.460 110.374 108.800 0.190 0.000 2.213 63 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.226 63 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.226 63 G C -0.139 174.814 174.900 0.089 0.000 0.992 63 G CA -0.156 45.010 45.100 0.110 0.000 0.632 63 G HN 0.554 nan 8.290 nan 0.000 0.511 64 D N 1.180 121.642 120.400 0.104 0.000 2.357 64 D HA 0.612 5.249 4.640 -0.005 0.000 0.242 64 D C 1.042 177.405 176.300 0.105 0.000 1.153 64 D CA 0.726 54.778 54.000 0.087 0.000 0.918 64 D CB 1.021 41.865 40.800 0.074 0.000 1.181 64 D HN 0.695 nan 8.370 nan 0.000 0.435 65 A N 1.047 123.916 122.820 0.081 0.000 2.346 65 A HA 0.278 4.595 4.320 -0.005 0.000 0.252 65 A C 0.522 178.169 177.584 0.104 0.000 1.089 65 A CA -0.202 51.886 52.037 0.085 0.000 0.797 65 A CB -0.243 18.791 19.000 0.057 0.000 1.047 65 A HN 0.816 nan 8.150 nan 0.000 0.494 66 N N -2.173 116.592 118.700 0.108 0.000 2.776 66 N HA -0.202 4.535 4.740 -0.005 0.000 0.250 66 N C -0.473 175.114 175.510 0.128 0.000 1.112 66 N CA 0.784 53.892 53.050 0.097 0.000 0.733 66 N CB -1.675 36.842 38.487 0.050 0.000 1.097 66 N HN 0.618 nan 8.380 nan 0.000 0.558 67 F N 1.980 121.956 119.950 0.043 0.000 2.578 67 F HA 0.096 4.620 4.527 -0.005 0.000 0.376 67 F C 0.817 176.660 175.800 0.073 0.000 1.085 67 F CA 0.007 58.041 58.000 0.056 0.000 1.260 67 F CB 0.373 39.422 39.000 0.082 0.000 1.095 67 F HN 0.083 nan 8.300 nan 0.000 0.573 68 N N 6.040 124.523 118.700 -0.361 0.000 2.527 68 N HA 0.094 4.831 4.740 -0.005 0.000 0.236 68 N C 0.710 176.127 175.510 -0.154 0.000 0.999 68 N CA -0.606 52.352 53.050 -0.154 0.000 0.935 68 N CB 0.389 38.771 38.487 -0.174 0.000 1.132 68 N HN 0.710 nan 8.380 nan 0.000 0.511 69 F N 3.085 123.077 119.950 0.070 0.000 2.095 69 F HA -0.219 4.305 4.527 -0.005 0.000 0.298 69 F C 2.516 178.347 175.800 0.051 0.000 1.104 69 F CA 2.073 60.176 58.000 0.173 0.000 1.232 69 F CB -0.454 38.652 39.000 0.176 0.000 0.987 69 F HN 0.524 nan 8.300 nan 0.000 0.475 70 T N -2.589 111.962 114.554 -0.005 0.000 3.072 70 T HA -0.126 4.221 4.350 -0.005 0.000 0.266 70 T C 1.666 176.260 174.700 -0.177 0.000 1.127 70 T CA 1.191 63.218 62.100 -0.122 0.000 1.107 70 T CB -0.741 68.146 68.868 0.032 0.000 0.910 70 T HN 0.444 nan 8.240 nan 0.000 0.513 71 N N 1.026 119.608 118.700 -0.196 0.000 2.280 71 N HA 0.105 4.842 4.740 -0.005 0.000 0.192 71 N C -0.305 175.064 175.510 -0.235 0.000 1.109 71 N CA -0.037 52.893 53.050 -0.200 0.000 0.855 71 N CB 0.236 38.602 38.487 -0.202 0.000 0.974 71 N HN 0.490 nan 8.380 nan 0.000 0.482 72 N N -0.501 118.035 118.700 -0.274 0.000 2.629 72 N HA 0.126 4.863 4.740 -0.005 0.000 0.279 72 N C -0.728 174.679 175.510 -0.172 0.000 1.344 72 N CA -0.421 52.520 53.050 -0.181 0.000 0.789 72 N CB 1.799 40.217 38.487 -0.115 0.000 1.508 72 N HN -0.032 nan 8.380 nan 0.000 0.516 73 S N -0.525 115.139 115.700 -0.060 0.000 2.632 73 S HA 0.347 4.814 4.470 -0.005 0.000 0.267 73 S C 1.523 176.104 174.600 -0.032 0.000 1.276 73 S CA -0.668 57.495 58.200 -0.063 0.000 0.998 73 S CB 0.550 63.743 63.200 -0.012 0.000 0.953 73 S HN 0.510 nan 8.310 nan 0.000 0.547 74 I N 0.995 121.552 120.570 -0.022 0.000 2.286 74 I HA -0.176 3.991 4.170 -0.005 0.000 0.248 74 I C 2.836 178.977 176.117 0.039 0.000 1.115 74 I CA 1.431 62.766 61.300 0.057 0.000 1.392 74 I CB -0.998 37.047 38.000 0.074 0.000 1.065 74 I HN 0.870 nan 8.210 nan 0.000 0.418 75 A N 0.770 123.594 122.820 0.007 0.000 1.883 75 A HA -0.252 4.065 4.320 -0.005 0.000 0.217 75 A C 1.933 179.471 177.584 -0.078 0.000 1.186 75 A CA 2.180 54.195 52.037 -0.037 0.000 0.624 75 A CB -0.568 18.416 19.000 -0.027 0.000 0.822 75 A HN 0.335 nan 8.150 nan 0.000 0.444 76 D N -0.152 120.264 120.400 0.026 0.000 2.144 76 D HA 0.029 4.666 4.640 -0.005 0.000 0.200 76 D C 2.197 178.537 176.300 0.065 0.000 0.978 76 D CA 1.311 55.380 54.000 0.115 0.000 0.833 76 D CB -0.433 40.591 40.800 0.373 0.000 0.961 76 D HN 0.419 nan 8.370 nan 0.000 0.470 77 A N 1.026 123.920 122.820 0.122 0.000 1.940 77 A HA -0.223 4.094 4.320 -0.005 0.000 0.219 77 A C 2.022 179.524 177.584 -0.138 0.000 1.176 77 A CA 1.489 53.534 52.037 0.013 0.000 0.631 77 A CB -0.484 18.709 19.000 0.321 0.000 0.814 77 A HN 0.229 nan 8.150 nan 0.000 0.446 78 E N -0.330 119.798 120.200 -0.121 0.000 2.152 78 E HA -0.137 4.210 4.350 -0.005 0.000 0.192 78 E C 2.002 178.420 176.600 -0.304 0.000 0.983 78 E CA 1.125 57.426 56.400 -0.165 0.000 0.818 78 E CB -0.100 29.526 29.700 -0.122 0.000 0.758 78 E HN 0.602 nan 8.360 nan 0.000 0.467 79 K N 0.706 120.794 120.400 -0.521 0.000 2.057 79 K HA -0.189 4.128 4.320 -0.005 0.000 0.206 79 K C 2.244 178.512 176.600 -0.554 0.000 1.050 79 K CA 1.122 56.858 56.287 -0.918 0.000 0.935 79 K CB -0.067 31.448 32.500 -1.642 0.000 0.715 79 K HN -0.068 nan 8.250 nan 0.000 0.439 80 Q N 1.327 120.888 119.800 -0.398 0.000 2.133 80 Q HA -0.179 4.158 4.340 -0.005 0.000 0.208 80 Q C 1.723 177.625 176.000 -0.163 0.000 0.991 80 Q CA 2.192 57.856 55.803 -0.233 0.000 0.867 80 Q CB -0.196 28.075 28.738 -0.778 0.000 0.911 80 Q HN 0.300 nan 8.270 nan 0.000 0.417 81 V N -2.275 117.533 119.914 -0.177 0.000 3.649 81 V HA 0.215 4.332 4.120 -0.005 0.000 0.275 81 V C 0.180 176.249 176.094 -0.042 0.000 1.281 81 V CA 0.035 62.278 62.300 -0.096 0.000 1.143 81 V CB -0.278 31.488 31.823 -0.093 0.000 0.892 81 V HN 0.197 nan 8.190 nan 0.000 0.441 82 Q N 1.291 121.076 119.800 -0.025 0.000 2.257 82 Q HA 0.241 4.578 4.340 -0.005 0.000 0.255 82 Q C 1.099 177.150 176.000 0.086 0.000 0.920 82 Q CA -0.241 55.592 55.803 0.050 0.000 0.927 82 Q CB 1.807 30.627 28.738 0.136 0.000 1.229 82 Q HN 0.426 nan 8.270 nan 0.000 0.433 83 E N 2.801 123.030 120.200 0.049 0.000 2.130 83 E HA -0.251 4.096 4.350 -0.005 0.000 0.196 83 E C 1.221 177.833 176.600 0.020 0.000 0.998 83 E CA 1.645 58.064 56.400 0.032 0.000 0.806 83 E CB 0.138 29.843 29.700 0.008 0.000 0.738 83 E HN 0.786 nan 8.360 nan 0.000 0.459 84 A N -0.362 122.455 122.820 -0.004 0.000 2.070 84 A HA -0.146 4.171 4.320 -0.005 0.000 0.220 84 A C 1.560 179.009 177.584 -0.225 0.000 1.159 84 A CA 1.079 53.036 52.037 -0.133 0.000 0.656 84 A CB -0.613 18.263 19.000 -0.206 0.000 0.800 84 A HN 0.373 nan 8.150 nan 0.000 0.453 85 Y N -0.632 119.645 120.300 -0.037 0.000 2.462 85 Y HA 0.172 4.719 4.550 -0.005 0.000 0.261 85 Y C 1.016 176.967 175.900 0.086 0.000 1.146 85 Y CA -0.074 58.015 58.100 -0.018 0.000 1.283 85 Y CB 0.402 38.752 38.460 -0.185 0.000 1.090 85 Y HN -0.013 nan 8.280 nan 0.000 0.526 86 K N 1.082 121.582 120.400 0.167 0.000 2.453 86 K HA 0.065 4.382 4.320 -0.005 0.000 0.280 86 K C 1.024 177.700 176.600 0.127 0.000 1.045 86 K CA 1.259 57.635 56.287 0.149 0.000 1.059 86 K CB 0.039 32.587 32.500 0.081 0.000 0.901 86 K HN 0.607 nan 8.250 nan 0.000 0.475 87 G N 3.360 112.249 108.800 0.149 0.000 2.213 87 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.236 87 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.236 87 G C 0.216 175.186 174.900 0.117 0.000 0.991 87 G CA 0.024 45.185 45.100 0.100 0.000 0.629 87 G HN 0.525 nan 8.290 nan 0.000 0.517 88 L N 1.002 122.347 121.223 0.203 0.000 2.397 88 L HA 0.498 4.835 4.340 -0.005 0.000 0.271 88 L C 1.080 178.055 176.870 0.176 0.000 1.148 88 L CA -1.069 53.911 54.840 0.233 0.000 0.825 88 L CB 0.739 43.010 42.059 0.353 0.000 1.117 88 L HN 0.148 nan 8.230 nan 0.000 0.456 89 L N 3.543 124.817 121.223 0.085 0.000 2.499 89 L HA -0.034 4.303 4.340 -0.005 0.000 0.273 89 L C 0.612 177.354 176.870 -0.213 0.000 1.195 89 L CA 0.811 55.626 54.840 -0.041 0.000 0.882 89 L CB -0.065 42.002 42.059 0.014 0.000 1.133 89 L HN 0.575 nan 8.230 nan 0.000 0.483 90 N N 4.674 123.103 118.700 -0.452 0.000 2.521 90 N HA 0.102 4.840 4.740 -0.005 0.000 0.236 90 N C 0.748 176.152 175.510 -0.175 0.000 1.067 90 N CA -0.375 52.332 53.050 -0.573 0.000 0.939 90 N CB 0.364 38.456 38.487 -0.658 0.000 1.201 90 N HN 0.733 nan 8.380 nan 0.000 0.511 91 L N 1.831 123.027 121.223 -0.044 0.000 2.492 91 L HA 0.090 4.427 4.340 -0.005 0.000 0.223 91 L C 0.019 176.892 176.870 0.004 0.000 1.132 91 L CA 0.342 55.181 54.840 -0.001 0.000 0.850 91 L CB -0.205 41.880 42.059 0.043 0.000 0.966 91 L HN 0.537 nan 8.230 nan 0.000 0.454 92 N N 1.600 120.312 118.700 0.019 0.000 2.361 92 N HA 0.405 5.142 4.740 -0.005 0.000 0.302 92 N C -0.825 174.668 175.510 -0.029 0.000 1.074 92 N CA -0.258 52.799 53.050 0.012 0.000 0.850 92 N CB 1.876 40.391 38.487 0.047 0.000 1.228 92 N HN -0.017 nan 8.380 nan 0.000 0.491 93 E N -0.088 120.078 120.200 -0.057 0.000 3.127 93 E HA 0.136 4.483 4.350 -0.005 0.000 0.338 93 E C -1.844 174.702 176.600 -0.089 0.000 1.049 93 E CA -0.620 55.715 56.400 -0.108 0.000 0.864 93 E CB 0.186 29.797 29.700 -0.149 0.000 1.247 93 E HN 0.498 nan 8.360 nan 0.000 0.452 94 K N 2.741 123.082 120.400 -0.099 0.000 2.604 94 K HA 0.483 4.800 4.320 -0.005 0.000 0.247 94 K C -1.038 175.518 176.600 -0.073 0.000 0.956 94 K CA -0.811 55.432 56.287 -0.074 0.000 0.896 94 K CB 0.914 33.375 32.500 -0.066 0.000 1.131 94 K HN 0.260 nan 8.250 nan 0.000 0.440 95 N N 2.817 121.482 118.700 -0.059 0.000 2.801 95 N HA 0.447 5.184 4.740 -0.005 0.000 0.235 95 N C -0.394 175.093 175.510 -0.037 0.000 1.069 95 N CA -0.122 52.899 53.050 -0.048 0.000 0.946 95 N CB 1.031 39.492 38.487 -0.043 0.000 1.212 95 N HN 0.881 nan 8.380 nan 0.000 0.509 101 L N 4.681 125.875 121.223 -0.048 0.000 1.956 101 L HA 0.038 4.375 4.340 -0.005 0.000 0.216 101 L C 1.009 177.856 176.870 -0.039 0.000 1.073 101 L CA 2.103 56.914 54.840 -0.049 0.000 0.762 101 L CB 0.171 42.190 42.059 -0.066 0.000 0.889 101 L HN 0.646 nan 8.230 nan 0.000 0.433 102 V N 1.292 121.182 119.914 -0.040 0.000 2.387 102 V HA 0.139 4.256 4.120 -0.005 0.000 0.260 102 V C 0.213 176.293 176.094 -0.024 0.000 1.054 102 V CA -0.444 61.837 62.300 -0.031 0.000 0.967 102 V CB -0.014 31.790 31.823 -0.031 0.000 1.036 102 V HN 0.295 nan 8.190 nan 0.000 0.481 103 E N 3.560 123.748 120.200 -0.020 0.000 2.422 103 E HA 0.113 4.460 4.350 -0.005 0.000 0.260 103 E C 0.722 177.315 176.600 -0.012 0.000 1.108 103 E CA 0.060 56.451 56.400 -0.016 0.000 0.943 103 E CB 0.626 30.318 29.700 -0.014 0.000 0.961 103 E HN 0.756 nan 8.360 nan 0.000 0.443 104 D N 0.746 121.141 120.400 -0.009 0.000 2.149 104 D HA -0.126 4.511 4.640 -0.005 0.000 0.198 104 D C -0.003 176.294 176.300 -0.005 0.000 0.990 104 D CA 1.059 55.055 54.000 -0.006 0.000 0.839 104 D CB -0.061 40.737 40.800 -0.004 0.000 0.948 104 D HN 0.263 nan 8.370 nan 0.000 0.460 105 N N 0.666 119.362 118.700 -0.006 0.000 3.052 105 N HA 0.066 4.803 4.740 -0.005 0.000 0.302 105 N C -0.741 174.765 175.510 -0.007 0.000 1.332 105 N CA 0.210 53.257 53.050 -0.005 0.000 1.129 105 N CB 0.464 38.948 38.487 -0.005 0.000 1.436 105 N HN -0.067 nan 8.380 nan 0.000 0.536 106 T N -0.131 114.419 114.554 -0.007 0.000 2.856 106 T HA 0.555 4.902 4.350 -0.005 0.000 0.283 106 T C 0.188 174.884 174.700 -0.007 0.000 1.008 106 T CA -0.715 61.380 62.100 -0.008 0.000 0.997 106 T CB 2.056 70.918 68.868 -0.011 0.000 0.992 106 T HN 0.265 nan 8.240 nan 0.000 0.454 107 A N 2.165 124.981 122.820 -0.006 0.000 2.520 107 A HA 0.602 4.919 4.320 -0.005 0.000 0.245 107 A C 0.725 178.305 177.584 -0.006 0.000 1.072 107 A CA -0.437 51.596 52.037 -0.006 0.000 0.761 107 A CB -0.290 18.707 19.000 -0.006 0.000 1.004 107 A HN 1.062 nan 8.150 nan 0.000 0.499 108 A N 2.647 125.463 122.820 -0.005 0.000 2.322 108 A HA 0.645 4.963 4.320 -0.005 0.000 0.269 108 A C 0.814 178.394 177.584 -0.007 0.000 1.094 108 A CA 0.337 52.371 52.037 -0.006 0.000 0.807 108 A CB 0.047 19.044 19.000 -0.004 0.000 1.047 108 A HN 1.560 nan 8.150 nan 0.000 0.487 109 T N -1.605 112.945 114.554 -0.007 0.000 2.949 109 T HA 0.452 4.799 4.350 -0.005 0.000 0.287 109 T C 0.900 175.594 174.700 -0.010 0.000 1.034 109 T CA -0.186 61.909 62.100 -0.008 0.000 1.018 109 T CB 1.025 69.889 68.868 -0.006 0.000 1.135 109 T HN 0.371 nan 8.240 nan 0.000 0.532 110 V N 1.555 121.463 119.914 -0.010 0.000 2.407 110 V HA 0.018 4.135 4.120 -0.005 0.000 0.248 110 V C 2.851 178.939 176.094 -0.008 0.000 1.055 110 V CA 2.377 64.669 62.300 -0.014 0.000 1.049 110 V CB -1.379 30.437 31.823 -0.012 0.000 0.662 110 V HN 1.112 nan 8.190 nan 0.000 0.455 111 G N 0.268 109.066 108.800 -0.003 0.000 2.422 111 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.218 111 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.218 111 G C 1.414 176.316 174.900 0.003 0.000 1.146 111 G CA 0.891 45.992 45.100 0.001 0.000 0.769 111 G HN 0.530 nan 8.290 nan 0.000 0.547 112 N N 0.778 119.478 118.700 0.000 0.000 2.069 112 N HA -0.069 4.668 4.740 -0.005 0.000 0.191 112 N C 2.274 177.789 175.510 0.009 0.000 1.031 112 N CA 0.839 53.891 53.050 0.003 0.000 0.852 112 N CB -0.495 37.992 38.487 0.000 0.000 1.018 112 N HN 0.319 nan 8.380 nan 0.000 0.423 113 L N 0.685 121.906 121.223 -0.003 0.000 2.131 113 L HA -0.075 4.262 4.340 -0.005 0.000 0.210 113 L C 2.054 178.929 176.870 0.008 0.000 1.092 113 L CA 0.953 55.785 54.840 -0.012 0.000 0.759 113 L CB -0.336 41.690 42.059 -0.056 0.000 0.903 113 L HN 0.120 nan 8.230 nan 0.000 0.435 114 R N 0.370 120.878 120.500 0.014 0.000 2.316 114 R HA -0.069 4.268 4.340 -0.005 0.000 0.202 114 R C 1.389 177.714 176.300 0.041 0.000 1.029 114 R CA 0.636 56.756 56.100 0.032 0.000 1.018 114 R CB -0.035 30.279 30.300 0.024 0.000 0.888 114 R HN 0.378 nan 8.270 nan 0.000 0.471 115 K N 0.217 120.641 120.400 0.041 0.000 2.387 115 K HA 0.215 4.532 4.320 -0.005 0.000 0.203 115 K C -0.074 176.570 176.600 0.074 0.000 1.030 115 K CA -0.123 56.194 56.287 0.051 0.000 1.099 115 K CB 0.658 33.181 32.500 0.038 0.000 0.863 115 K HN 0.032 nan 8.250 nan 0.000 0.529 116 L N 0.657 121.928 121.223 0.080 0.000 2.395 116 L HA 0.386 4.723 4.340 -0.005 0.000 0.269 116 L C 0.685 177.631 176.870 0.126 0.000 1.133 116 L CA -0.148 54.759 54.840 0.111 0.000 0.812 116 L CB 1.126 43.249 42.059 0.106 0.000 1.125 116 L HN 0.180 nan 8.230 nan 0.000 0.452 117 G N 0.995 109.894 108.800 0.165 0.000 2.320 117 G HA2 0.333 4.290 3.960 -0.005 0.000 0.296 117 G HA3 0.333 4.290 3.960 -0.005 0.000 0.296 117 G C -2.353 172.700 174.900 0.256 0.000 1.306 117 G CA -0.658 44.529 45.100 0.145 0.000 0.836 117 G HN 0.707 nan 8.290 nan 0.000 0.517 118 W N -0.960 120.362 121.300 0.036 0.000 3.040 118 W HA 0.774 5.432 4.660 -0.002 0.000 0.344 118 W C -1.467 175.021 176.519 -0.052 0.000 1.201 118 W CA -1.347 56.011 57.345 0.023 0.000 1.119 118 W CB 1.032 30.517 29.460 0.042 0.000 1.478 118 W HN 0.523 nan 8.180 nan 0.000 0.586 119 V N 2.913 122.899 119.914 0.121 0.000 2.398 119 V HA 0.296 4.413 4.120 -0.005 0.000 0.286 119 V C -0.462 175.653 176.094 0.034 0.000 1.026 119 V CA -0.710 61.498 62.300 -0.153 0.000 0.868 119 V CB 1.206 32.800 31.823 -0.381 0.000 0.982 119 V HN 0.394 nan 8.190 nan 0.000 0.443 120 L N 5.382 126.504 121.223 -0.168 0.000 2.282 120 L HA 0.709 5.046 4.340 -0.005 0.000 0.288 120 L C 0.055 176.912 176.870 -0.022 0.000 1.033 120 L CA 0.841 55.672 54.840 -0.016 0.000 0.807 120 L CB 1.634 43.566 42.059 -0.212 0.000 1.209 120 L HN 0.684 nan 8.230 nan 0.000 0.423 121 S N 2.048 117.780 115.700 0.053 0.000 2.566 121 S HA 0.845 5.312 4.470 -0.005 0.000 0.298 121 S C -0.962 173.658 174.600 0.033 0.000 1.083 121 S CA -0.671 57.540 58.200 0.020 0.000 0.978 121 S CB 1.844 65.061 63.200 0.028 0.000 1.073 121 S HN 0.754 nan 8.310 nan 0.000 0.491 122 S N 0.387 116.094 115.700 0.011 0.000 2.557 122 S HA 0.774 5.241 4.470 -0.005 0.000 0.291 122 S C -1.045 173.560 174.600 0.009 0.000 1.116 122 S CA -0.796 57.412 58.200 0.014 0.000 0.992 122 S CB 1.657 64.856 63.200 -0.002 0.000 1.028 122 S HN 0.468 nan 8.310 nan 0.000 0.484 123 K N 1.738 122.146 120.400 0.012 0.000 2.378 123 K HA 0.587 4.904 4.320 -0.005 0.000 0.252 123 K C -1.660 174.943 176.600 0.005 0.000 0.931 123 K CA -0.670 55.622 56.287 0.007 0.000 0.794 123 K CB 1.378 33.884 32.500 0.009 0.000 1.181 123 K HN 0.851 nan 8.250 nan 0.000 0.425 124 N N 2.112 120.813 118.700 0.002 0.000 2.682 124 N HA 0.440 5.177 4.740 -0.005 0.000 0.252 124 N C 0.286 175.797 175.510 0.001 0.000 1.081 124 N CA 1.101 54.152 53.050 0.001 0.000 0.844 124 N CB 0.906 39.394 38.487 0.001 0.000 1.167 124 N HN 1.096 nan 8.380 nan 0.000 0.523 125 G N 1.631 110.431 108.800 0.000 0.000 2.523 125 G HA2 -0.369 3.588 3.960 -0.005 0.000 0.271 125 G HA3 -0.369 3.588 3.960 -0.005 0.000 0.271 125 G C 0.901 175.801 174.900 0.000 0.000 1.146 125 G CA 0.567 45.666 45.100 -0.000 0.000 0.961 125 G HN 0.415 nan 8.290 nan 0.000 0.549 126 T N 2.233 116.787 114.554 0.000 0.000 2.942 126 T HA 0.122 4.469 4.350 -0.005 0.000 0.265 126 T C 1.402 176.102 174.700 0.000 0.000 1.062 126 T CA 1.177 63.277 62.100 0.000 0.000 1.139 126 T CB -0.095 68.772 68.868 -0.000 0.000 0.883 126 T HN 0.593 nan 8.240 nan 0.000 0.468 127 R N 2.898 123.398 120.500 -0.001 0.000 2.481 127 R HA 0.015 4.352 4.340 -0.005 0.000 0.291 127 R C -0.156 176.143 176.300 -0.001 0.000 0.934 127 R CA -0.168 55.931 56.100 -0.001 0.000 1.116 127 R CB 0.015 30.314 30.300 -0.002 0.000 0.895 127 R HN 0.353 nan 8.270 nan 0.000 0.410 128 N N 2.153 120.852 118.700 -0.002 0.000 2.340 128 N HA -0.048 4.689 4.740 -0.005 0.000 0.236 128 N C -0.433 175.076 175.510 -0.001 0.000 1.296 128 N CA 0.170 53.220 53.050 -0.000 0.000 0.896 128 N CB 0.399 38.885 38.487 -0.001 0.000 1.127 128 N HN 0.414 nan 8.380 nan 0.000 0.442 129 E N 0.783 120.984 120.200 0.002 0.000 2.376 129 E HA 0.019 4.366 4.350 -0.005 0.000 0.266 129 E C -0.376 176.219 176.600 -0.008 0.000 1.009 129 E CA 0.277 56.678 56.400 0.001 0.000 0.902 129 E CB 0.563 30.269 29.700 0.009 0.000 0.972 129 E HN 0.244 nan 8.360 nan 0.000 0.439 130 K N 1.953 122.345 120.400 -0.014 0.000 2.185 130 K HA 0.386 4.703 4.320 -0.005 0.000 0.269 130 K C -0.655 175.922 176.600 -0.039 0.000 0.987 130 K CA -0.463 55.807 56.287 -0.027 0.000 0.865 130 K CB 1.705 34.186 32.500 -0.031 0.000 1.090 130 K HN 0.316 nan 8.250 nan 0.000 0.450 131 S N 1.323 116.990 115.700 -0.056 0.000 2.536 131 S HA 0.425 4.892 4.470 -0.005 0.000 0.298 131 S C -0.849 173.679 174.600 -0.120 0.000 1.083 131 S CA -0.775 57.373 58.200 -0.087 0.000 0.995 131 S CB 2.113 65.256 63.200 -0.095 0.000 1.058 131 S HN 0.418 nan 8.310 nan 0.000 0.488 132 Q N 1.025 120.727 119.800 -0.163 0.000 2.456 132 Q HA 0.434 4.771 4.340 -0.005 0.000 0.284 132 Q C -1.447 174.392 176.000 -0.268 0.000 1.061 132 Q CA -1.029 54.661 55.803 -0.189 0.000 0.799 132 Q CB 2.363 30.998 28.738 -0.173 0.000 1.445 132 Q HN 0.810 nan 8.270 nan 0.000 0.411 133 Q N 0.195 119.840 119.800 -0.259 0.000 2.243 133 Q HA 0.593 4.930 4.340 -0.005 0.000 0.252 133 Q C -0.672 175.089 176.000 -0.399 0.000 0.909 133 Q CA -0.501 55.115 55.803 -0.313 0.000 0.922 133 Q CB 1.628 30.241 28.738 -0.207 0.000 1.215 133 Q HN 0.424 nan 8.270 nan 0.000 0.427 134 V N 4.068 123.600 119.914 -0.637 0.000 2.294 134 V HA 0.220 4.337 4.120 -0.005 0.000 0.272 134 V C 0.121 175.948 176.094 -0.446 0.000 1.027 134 V CA -0.543 61.323 62.300 -0.723 0.000 0.823 134 V CB 0.308 31.260 31.823 -1.452 0.000 1.030 134 V HN 0.620 nan 8.190 nan 0.000 0.457 135 K N 1.289 121.558 120.400 -0.217 0.000 2.419 135 K HA 0.397 4.714 4.320 -0.005 0.000 0.246 135 K C -0.002 176.602 176.600 0.006 0.000 1.037 135 K CA -1.017 55.233 56.287 -0.062 0.000 0.982 135 K CB 1.025 33.506 32.500 -0.031 0.000 1.283 135 K HN 0.745 nan 8.250 nan 0.000 0.500 136 H N 0.008 119.084 119.070 0.010 0.000 3.034 136 H HA 0.122 4.675 4.556 -0.006 0.000 0.324 136 H C 0.340 175.674 175.328 0.012 0.000 1.015 136 H CA 1.110 57.177 56.048 0.031 0.000 1.429 136 H CB 0.161 29.945 29.762 0.036 0.000 1.429 136 H HN 0.723 nan 8.280 nan 0.000 0.585 137 A N 3.401 125.812 122.820 -0.682 0.000 2.847 137 A HA -0.237 4.080 4.320 -0.005 0.000 0.263 137 A C 0.355 177.802 177.584 -0.228 0.000 1.391 137 A CA 1.067 52.797 52.037 -0.512 0.000 0.866 137 A CB -2.243 16.386 19.000 -0.619 0.000 1.057 137 A HN 0.796 nan 8.150 nan 0.000 0.673 138 D N -0.165 120.136 120.400 -0.166 0.000 2.411 138 D HA 0.534 5.171 4.640 -0.005 0.000 0.251 138 D C 0.386 176.625 176.300 -0.102 0.000 1.201 138 D CA 0.145 54.066 54.000 -0.131 0.000 0.996 138 D CB 0.578 41.283 40.800 -0.159 0.000 1.101 138 D HN 0.602 nan 8.370 nan 0.000 0.504 139 E N -0.124 120.019 120.200 -0.095 0.000 2.248 139 E HA 0.470 4.817 4.350 -0.005 0.000 0.267 139 E C -1.687 174.868 176.600 -0.075 0.000 0.877 139 E CA -0.725 55.638 56.400 -0.062 0.000 0.759 139 E CB 1.576 31.243 29.700 -0.055 0.000 1.182 139 E HN 0.023 nan 8.360 nan 0.000 0.418 140 V N 5.017 124.915 119.914 -0.027 0.000 2.409 140 V HA 0.336 4.453 4.120 -0.005 0.000 0.291 140 V C -0.660 175.376 176.094 -0.096 0.000 1.020 140 V CA -0.840 61.405 62.300 -0.091 0.000 0.848 140 V CB 1.239 33.061 31.823 -0.002 0.000 0.990 140 V HN 0.579 nan 8.190 nan 0.000 0.430 141 L N 6.049 127.150 121.223 -0.203 0.000 2.287 141 L HA 0.653 4.990 4.340 -0.005 0.000 0.287 141 L C -0.994 175.714 176.870 -0.270 0.000 1.022 141 L CA 0.029 54.797 54.840 -0.119 0.000 0.814 141 L CB 0.896 42.910 42.059 -0.074 0.000 1.217 141 L HN 0.450 nan 8.230 nan 0.000 0.420 142 F N 3.997 123.975 119.950 0.046 0.000 2.361 142 F HA 0.437 4.962 4.527 -0.004 0.000 0.364 142 F C 0.472 176.295 175.800 0.038 0.000 1.120 142 F CA -0.318 57.728 58.000 0.077 0.000 1.102 142 F CB 1.078 40.148 39.000 0.116 0.000 1.183 142 F HN 0.487 nan 8.300 nan 0.000 0.476 143 E N 2.349 122.641 120.200 0.153 0.000 2.145 143 E HA 0.527 4.874 4.350 -0.005 0.000 0.270 143 E C -0.444 176.223 176.600 0.112 0.000 0.906 143 E CA -0.664 55.791 56.400 0.092 0.000 0.761 143 E CB 1.505 31.229 29.700 0.040 0.000 1.116 143 E HN 0.803 nan 8.360 nan 0.000 0.408 144 G N 4.400 113.249 108.800 0.081 0.000 2.384 144 G HA2 0.316 4.273 3.960 -0.005 0.000 0.316 144 G HA3 0.316 4.273 3.960 -0.005 0.000 0.316 144 G C -0.456 174.477 174.900 0.055 0.000 1.160 144 G CA -0.545 44.605 45.100 0.083 0.000 0.936 144 G HN 0.519 nan 8.290 nan 0.000 0.455 145 K N 1.125 121.561 120.400 0.059 0.000 2.450 145 K HA 0.777 5.094 4.320 -0.005 0.000 0.248 145 K C 0.567 177.191 176.600 0.041 0.000 1.056 145 K CA -0.754 55.557 56.287 0.040 0.000 0.974 145 K CB 0.912 33.433 32.500 0.035 0.000 1.334 145 K HN 0.390 nan 8.250 nan 0.000 0.516 146 G N -0.782 108.036 108.800 0.031 0.000 2.313 146 G HA2 0.327 4.284 3.960 -0.005 0.000 0.250 146 G HA3 0.327 4.284 3.960 -0.005 0.000 0.250 146 G C 0.175 175.094 174.900 0.032 0.000 1.281 146 G CA -0.438 44.679 45.100 0.028 0.000 0.917 146 G HN 0.653 nan 8.290 nan 0.000 0.501 147 G N 1.311 110.132 108.800 0.035 0.000 4.644 147 G HA2 0.399 4.356 3.960 -0.005 0.000 0.307 147 G HA3 0.399 4.356 3.960 -0.005 0.000 0.307 147 G C -0.159 174.769 174.900 0.045 0.000 1.331 147 G CA -0.245 44.875 45.100 0.034 0.000 1.059 147 G HN 0.637 nan 8.290 nan 0.000 0.590 148 V N 0.784 120.734 119.914 0.061 0.000 2.364 148 V HA 0.298 4.415 4.120 -0.005 0.000 0.272 148 V C 0.229 176.365 176.094 0.071 0.000 1.036 148 V CA -0.741 61.613 62.300 0.090 0.000 0.880 148 V CB 1.429 33.334 31.823 0.136 0.000 0.991 148 V HN 0.514 nan 8.190 nan 0.000 0.460 149 Q N 3.740 123.571 119.800 0.052 0.000 2.294 149 Q HA 0.517 4.854 4.340 -0.005 0.000 0.257 149 Q C -1.133 174.835 176.000 -0.054 0.000 0.955 149 Q CA -0.236 55.570 55.803 0.006 0.000 0.936 149 Q CB 1.807 30.544 28.738 -0.001 0.000 1.188 149 Q HN 0.640 nan 8.270 nan 0.000 0.420 150 V N 5.366 125.215 119.914 -0.107 0.000 2.326 150 V HA 0.515 4.632 4.120 -0.005 0.000 0.281 150 V C -0.669 175.298 176.094 -0.210 0.000 1.015 150 V CA -0.005 62.126 62.300 -0.282 0.000 0.823 150 V CB 1.467 33.140 31.823 -0.250 0.000 1.009 150 V HN 0.961 nan 8.190 nan 0.000 0.436 151 T N 2.958 117.372 114.554 -0.234 0.000 2.924 151 T HA 0.848 5.195 4.350 -0.005 0.000 0.291 151 T C -0.332 174.278 174.700 -0.150 0.000 1.045 151 T CA -0.249 61.766 62.100 -0.142 0.000 1.015 151 T CB 1.902 70.714 68.868 -0.093 0.000 1.103 151 T HN 1.081 nan 8.240 nan 0.000 0.496 152 S N 0.457 116.105 115.700 -0.086 0.000 2.547 152 S HA 0.713 5.180 4.470 -0.005 0.000 0.281 152 S C -0.501 174.086 174.600 -0.023 0.000 1.118 152 S CA -0.732 57.432 58.200 -0.061 0.000 0.947 152 S CB 1.759 64.935 63.200 -0.040 0.000 1.053 152 S HN 1.109 nan 8.310 nan 0.000 0.482 153 T N 0.334 114.880 114.554 -0.013 0.000 2.926 153 T HA 0.786 5.133 4.350 -0.005 0.000 0.289 153 T C -1.073 173.636 174.700 0.017 0.000 1.054 153 T CA -0.528 61.570 62.100 -0.002 0.000 1.015 153 T CB 1.773 70.631 68.868 -0.017 0.000 1.167 153 T HN 0.875 nan 8.240 nan 0.000 0.526 154 S N 1.206 116.907 115.700 0.002 0.000 2.706 154 S HA 0.505 4.972 4.470 -0.005 0.000 0.270 154 S C -1.774 172.784 174.600 -0.071 0.000 1.163 154 S CA -0.489 57.697 58.200 -0.023 0.000 1.042 154 S CB 1.078 64.337 63.200 0.100 0.000 1.079 154 S HN 0.609 nan 8.310 nan 0.000 0.474 155 E N 1.983 122.105 120.200 -0.130 0.000 2.279 155 E HA 0.541 4.888 4.350 -0.005 0.000 0.252 155 E C 0.354 176.877 176.600 -0.128 0.000 0.894 155 E CA -0.141 56.200 56.400 -0.098 0.000 0.785 155 E CB 1.017 30.677 29.700 -0.067 0.000 1.237 155 E HN 1.427 nan 8.360 nan 0.000 0.418 156 N N 1.074 119.714 118.700 -0.100 0.000 2.738 156 N HA -0.196 4.541 4.740 -0.005 0.000 0.249 156 N C 1.236 176.672 175.510 -0.124 0.000 1.047 156 N CA 1.228 54.228 53.050 -0.084 0.000 0.707 156 N CB -2.106 36.346 38.487 -0.058 0.000 0.937 156 N HN 1.991 nan 8.380 nan 0.000 0.545 157 G N -1.965 106.712 108.800 -0.205 0.000 2.162 157 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.260 157 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.260 157 G C -0.006 174.652 174.900 -0.403 0.000 0.976 157 G CA 1.238 46.196 45.100 -0.237 0.000 0.655 157 G HN 1.582 nan 8.290 nan 0.000 0.533 158 K N 0.770 120.907 120.400 -0.438 0.000 2.316 158 K HA 0.570 4.887 4.320 -0.005 0.000 0.267 158 K C -0.591 175.761 176.600 -0.412 0.000 1.025 158 K CA -0.768 55.325 56.287 -0.325 0.000 0.896 158 K CB 0.355 32.766 32.500 -0.149 0.000 1.124 158 K HN 0.431 nan 8.250 nan 0.000 0.451 159 H N 1.174 120.234 119.070 -0.016 0.000 2.504 159 H HA 0.271 4.826 4.556 -0.001 0.000 0.322 159 H C -0.819 174.486 175.328 -0.037 0.000 1.055 159 H CA -0.621 55.415 56.048 -0.020 0.000 1.231 159 H CB 1.895 31.652 29.762 -0.009 0.000 1.417 159 H HN 0.359 nan 8.280 nan 0.000 0.472 160 T N 5.001 119.583 114.554 0.047 0.000 2.770 160 T HA 0.325 4.672 4.350 -0.005 0.000 0.283 160 T C 0.135 174.807 174.700 -0.045 0.000 0.988 160 T CA -0.738 61.360 62.100 -0.003 0.000 0.957 160 T CB 0.426 69.283 68.868 -0.018 0.000 0.930 160 T HN 0.397 nan 8.240 nan 0.000 0.443 161 I N 3.891 124.407 120.570 -0.090 0.000 2.307 161 I HA 0.254 4.421 4.170 -0.005 0.000 0.289 161 I C 0.675 176.645 176.117 -0.243 0.000 1.021 161 I CA -0.414 60.751 61.300 -0.226 0.000 1.224 161 I CB 0.716 38.508 38.000 -0.346 0.000 1.376 161 I HN 0.499 nan 8.210 nan 0.000 0.470 162 T N 6.916 121.289 114.554 -0.302 0.000 2.875 162 T HA 0.587 4.934 4.350 -0.005 0.000 0.284 162 T C -0.449 173.989 174.700 -0.437 0.000 0.995 162 T CA -0.057 61.924 62.100 -0.198 0.000 1.060 162 T CB 0.676 69.486 68.868 -0.098 0.000 0.967 162 T HN 0.140 nan 8.240 nan 0.000 0.476 163 F N 1.546 121.483 119.950 -0.022 0.000 2.520 163 F HA 0.754 5.277 4.527 -0.006 0.000 0.322 163 F C 0.344 176.143 175.800 -0.002 0.000 1.103 163 F CA -0.803 57.194 58.000 -0.006 0.000 0.926 163 F CB 1.721 40.718 39.000 -0.005 0.000 1.154 163 F HN 0.712 nan 8.300 nan 0.000 0.453 164 A N 2.144 125.051 122.820 0.145 0.000 2.610 164 A HA 0.778 5.095 4.320 -0.005 0.000 0.291 164 A C -1.763 175.863 177.584 0.071 0.000 1.086 164 A CA -0.634 51.455 52.037 0.086 0.000 0.677 164 A CB 1.067 20.093 19.000 0.043 0.000 1.278 164 A HN 0.514 nan 8.150 nan 0.000 0.414 165 L N 0.000 121.254 121.223 0.052 0.000 2.949 165 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 165 L CA 0.000 54.865 54.840 0.041 0.000 0.813 165 L CB 0.000 42.079 42.059 0.033 0.000 0.961 165 L HN 0.000 nan 8.230 nan 0.000 0.502