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 2dvq_1_A DATA FIRST_RESID 73 DATA SEQUENCE GRVTNQLQYL HKVVXKALWK HQFAWPFRQP VDAVKLGLPD YHKIIKQPXD DATA SEQUENCE XGTIKRRLEN NYYWAASECX QDFNTXFTNC YIYNKPTDDI VLXAQTLEKI DATA SEQUENCE FLQKVASXPQ EEQE 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 73 G HA2 0.000 nan 3.960 nan 0.000 0.244 73 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 73 G C 0.000 174.923 174.900 0.039 0.000 0.946 73 G CA 0.000 45.179 45.100 0.132 0.000 0.502 74 R N 0.561 121.029 120.500 -0.053 0.000 2.643 74 R HA 0.634 4.974 4.340 0.000 0.000 0.269 74 R C -1.066 175.180 176.300 -0.091 0.000 1.037 74 R CA -0.742 55.234 56.100 -0.208 0.000 0.894 74 R CB 2.701 32.672 30.300 -0.548 0.000 1.238 74 R HN 0.304 nan 8.270 nan 0.000 0.459 75 V N 2.120 121.979 119.914 -0.092 0.000 2.370 75 V HA 0.512 4.632 4.120 0.000 0.000 0.283 75 V C 0.176 176.231 176.094 -0.065 0.000 1.023 75 V CA -0.561 61.718 62.300 -0.035 0.000 0.857 75 V CB 1.269 33.087 31.823 -0.009 0.000 0.985 75 V HN 0.951 nan 8.190 nan 0.000 0.443 76 T N 0.294 114.829 114.554 -0.031 0.000 2.916 76 T HA 0.327 4.677 4.350 0.000 0.000 0.292 76 T C 0.952 175.660 174.700 0.013 0.000 1.064 76 T CA -0.241 61.838 62.100 -0.035 0.000 1.011 76 T CB 1.533 70.365 68.868 -0.060 0.000 1.152 76 T HN 0.682 nan 8.240 nan 0.000 0.510 77 N N 0.562 119.266 118.700 0.007 0.000 2.223 77 N HA -0.210 4.530 4.740 0.000 0.000 0.185 77 N C 1.679 177.231 175.510 0.071 0.000 1.016 77 N CA 0.647 53.716 53.050 0.032 0.000 0.863 77 N CB -0.254 38.236 38.487 0.006 0.000 0.983 77 N HN 0.659 nan 8.380 nan 0.000 0.429 78 Q N 0.523 120.354 119.800 0.052 0.000 2.083 78 Q HA 0.035 4.376 4.340 0.000 0.000 0.198 78 Q C 2.261 178.357 176.000 0.160 0.000 0.969 78 Q CA 0.879 56.733 55.803 0.086 0.000 0.838 78 Q CB -0.047 28.710 28.738 0.032 0.000 0.900 78 Q HN 0.449 nan 8.270 nan 0.000 0.436 79 L N 0.607 121.902 121.223 0.121 0.000 2.083 79 L HA -0.223 4.117 4.340 0.000 0.000 0.209 79 L C 2.562 179.549 176.870 0.195 0.000 1.083 79 L CA 1.205 56.136 54.840 0.150 0.000 0.752 79 L CB -0.323 41.816 42.059 0.134 0.000 0.899 79 L HN 0.294 nan 8.230 nan 0.000 0.433 80 Q N -1.091 118.808 119.800 0.165 0.000 2.084 80 Q HA -0.265 4.075 4.340 0.000 0.000 0.202 80 Q C 2.155 178.255 176.000 0.167 0.000 0.978 80 Q CA 1.961 57.858 55.803 0.156 0.000 0.844 80 Q CB -0.217 28.580 28.738 0.099 0.000 0.898 80 Q HN 0.456 nan 8.270 nan 0.000 0.426 81 Y N 1.046 121.382 120.300 0.060 0.000 2.097 81 Y HA -0.272 4.279 4.550 0.001 0.000 0.282 81 Y C 1.877 177.829 175.900 0.087 0.000 1.152 81 Y CA 1.611 59.740 58.100 0.049 0.000 1.136 81 Y CB -0.290 38.182 38.460 0.020 0.000 0.975 81 Y HN 0.047 nan 8.280 nan 0.000 0.498 82 L N -0.751 120.593 121.223 0.202 0.000 2.079 82 L HA -0.290 4.050 4.340 0.000 0.000 0.210 82 L C 2.542 179.541 176.870 0.214 0.000 1.081 82 L CA 1.691 56.634 54.840 0.172 0.000 0.752 82 L CB -0.747 41.459 42.059 0.245 0.000 0.896 82 L HN 0.358 nan 8.230 nan 0.000 0.433 83 H N 0.485 119.613 119.070 0.097 0.000 2.284 83 H HA -0.087 4.469 4.556 0.000 0.000 0.304 83 H C 2.089 177.429 175.328 0.019 0.000 1.069 83 H CA 1.695 57.792 56.048 0.082 0.000 1.327 83 H CB 0.282 30.087 29.762 0.073 0.000 1.387 83 H HN 0.025 nan 8.280 nan 0.000 0.498 84 K N -0.893 119.523 120.400 0.027 0.000 2.323 84 K HA 0.126 4.446 4.320 0.000 0.000 0.197 84 K C 1.998 178.533 176.600 -0.107 0.000 1.043 84 K CA 0.474 56.692 56.287 -0.115 0.000 0.997 84 K CB 0.768 33.174 32.500 -0.156 0.000 0.807 84 K HN 0.084 nan 8.250 nan 0.000 0.497 85 V N -0.435 119.358 119.914 -0.203 0.000 2.627 85 V HA 0.085 4.205 4.120 0.000 0.000 0.239 85 V C 1.009 176.958 176.094 -0.241 0.000 1.077 85 V CA 0.153 62.271 62.300 -0.304 0.000 1.103 85 V CB 0.353 31.817 31.823 -0.598 0.000 0.802 85 V HN -0.134 nan 8.190 nan 0.000 0.482 89 A N 1.890 124.799 122.820 0.148 0.000 1.877 89 A HA -0.029 4.291 4.320 0.000 0.000 0.216 89 A C 1.931 179.652 177.584 0.229 0.000 1.186 89 A CA 1.395 53.522 52.037 0.151 0.000 0.620 89 A CB -0.608 18.445 19.000 0.088 0.000 0.822 89 A HN 0.258 nan 8.150 nan 0.000 0.443 90 L N -1.977 119.399 121.223 0.255 0.000 2.027 90 L HA -0.199 4.141 4.340 0.000 0.000 0.206 90 L C 2.662 179.728 176.870 0.326 0.000 1.074 90 L CA 1.375 56.380 54.840 0.276 0.000 0.745 90 L CB -0.635 41.603 42.059 0.300 0.000 0.898 90 L HN 0.731 nan 8.230 nan 0.000 0.433 91 W N 2.121 123.533 121.300 0.186 0.000 2.318 91 W HA -0.251 4.408 4.660 -0.001 0.000 0.313 91 W C 2.028 178.652 176.519 0.176 0.000 1.221 91 W CA 1.779 59.227 57.345 0.173 0.000 1.266 91 W CB -0.032 29.515 29.460 0.145 0.000 1.150 91 W HN 0.144 nan 8.180 nan 0.000 0.496 92 K N -0.928 119.716 120.400 0.406 0.000 2.487 92 K HA -0.078 4.242 4.320 0.000 0.000 0.192 92 K C 0.912 177.624 176.600 0.186 0.000 1.027 92 K CA -0.035 56.417 56.287 0.276 0.000 1.054 92 K CB -0.348 32.281 32.500 0.215 0.000 0.824 92 K HN -0.039 nan 8.250 nan 0.000 0.510 93 H N 2.269 121.409 119.070 0.117 0.000 2.871 93 H HA -0.065 4.492 4.556 0.001 0.000 0.355 93 H C 1.043 176.413 175.328 0.069 0.000 1.092 93 H CA 0.803 56.887 56.048 0.059 0.000 1.420 93 H CB 1.040 30.838 29.762 0.059 0.000 1.400 93 H HN 0.266 nan 8.280 nan 0.000 0.604 94 Q N 3.072 122.753 119.800 -0.199 0.000 2.291 94 Q HA -0.115 4.226 4.340 0.000 0.000 0.206 94 Q C 0.418 176.673 176.000 0.425 0.000 0.976 94 Q CA 1.370 57.192 55.803 0.032 0.000 0.875 94 Q CB -0.016 28.609 28.738 -0.188 0.000 0.927 94 Q HN 0.403 nan 8.270 nan 0.000 0.450 95 F N 0.270 120.546 119.950 0.544 0.000 2.732 95 F HA 0.437 4.964 4.527 0.001 0.000 0.303 95 F C 1.861 177.777 175.800 0.194 0.000 1.110 95 F CA -0.615 57.578 58.000 0.321 0.000 1.355 95 F CB -0.206 38.943 39.000 0.248 0.000 1.081 95 F HN 0.200 nan 8.300 nan 0.000 0.565 96 A N 0.782 123.841 122.820 0.399 0.000 2.067 96 A HA -0.079 4.241 4.320 0.000 0.000 0.217 96 A C 2.065 179.728 177.584 0.132 0.000 1.156 96 A CA 0.638 52.828 52.037 0.255 0.000 0.683 96 A CB -1.117 17.960 19.000 0.128 0.000 0.808 96 A HN 0.603 nan 8.150 nan 0.000 0.455 97 W N 0.805 122.150 121.300 0.075 0.000 2.325 97 W HA -0.120 4.541 4.660 0.001 0.000 0.299 97 W C -1.596 174.838 176.519 -0.140 0.000 1.215 97 W CA 1.584 58.893 57.345 -0.060 0.000 1.244 97 W CB -2.284 27.159 29.460 -0.029 0.000 1.140 97 W HN 0.291 nan 8.180 nan 0.000 0.523 98 P HA -0.066 nan 4.420 nan 0.000 0.230 98 P C 0.938 177.740 177.300 -0.829 0.000 1.158 98 P CA 1.271 63.830 63.100 -0.902 0.000 0.769 98 P CB -0.662 30.206 31.700 -1.386 0.000 0.807 99 F N -1.340 118.429 119.950 -0.303 0.000 2.721 99 F HA 0.255 4.782 4.527 -0.001 0.000 0.301 99 F C 2.088 177.708 175.800 -0.300 0.000 1.096 99 F CA -0.115 57.718 58.000 -0.279 0.000 1.308 99 F CB -0.058 38.790 39.000 -0.253 0.000 1.086 99 F HN -0.266 nan 8.300 nan 0.000 0.587 100 R N 0.561 120.921 120.500 -0.234 0.000 2.236 100 R HA 0.015 4.355 4.340 0.000 0.000 0.208 100 R C 0.382 176.587 176.300 -0.159 0.000 1.036 100 R CA 0.587 56.413 56.100 -0.457 0.000 1.001 100 R CB -0.049 29.845 30.300 -0.677 0.000 0.896 100 R HN 0.280 nan 8.270 nan 0.000 0.464 101 Q N -0.023 119.712 119.800 -0.107 0.000 2.501 101 Q HA 0.436 4.776 4.340 0.000 0.000 0.288 101 Q C -3.058 172.890 176.000 -0.086 0.000 1.051 101 Q CA -3.024 52.750 55.803 -0.048 0.000 0.788 101 Q CB 0.932 29.653 28.738 -0.027 0.000 1.469 101 Q HN -0.271 nan 8.270 nan 0.000 0.416 102 P HA -0.010 nan 4.420 nan 0.000 0.266 102 P C -0.255 176.956 177.300 -0.148 0.000 1.193 102 P CA -0.118 62.932 63.100 -0.084 0.000 0.770 102 P CB 0.352 32.027 31.700 -0.043 0.000 0.836 103 V N 3.456 123.229 119.914 -0.234 0.000 2.617 103 V HA -0.067 4.054 4.120 0.000 0.000 0.304 103 V C 0.898 176.811 176.094 -0.300 0.000 1.040 103 V CA 0.834 62.884 62.300 -0.415 0.000 1.149 103 V CB -0.091 31.215 31.823 -0.861 0.000 0.914 103 V HN 0.550 nan 8.190 nan 0.000 0.487 104 D N 4.173 124.420 120.400 -0.255 0.000 2.467 104 D HA 0.430 5.070 4.640 0.000 0.000 0.220 104 D C 0.788 176.989 176.300 -0.164 0.000 1.103 104 D CA 0.089 54.003 54.000 -0.144 0.000 0.886 104 D CB 1.637 42.380 40.800 -0.095 0.000 1.025 104 D HN 0.591 nan 8.370 nan 0.000 0.514 105 A N 3.247 125.993 122.820 -0.124 0.000 1.930 105 A HA -0.107 4.213 4.320 0.000 0.000 0.217 105 A C 2.128 179.692 177.584 -0.033 0.000 1.175 105 A CA 1.044 53.017 52.037 -0.107 0.000 0.627 105 A CB -0.157 18.864 19.000 0.034 0.000 0.815 105 A HN 0.475 nan 8.150 nan 0.000 0.443 106 V N 0.103 120.012 119.914 -0.007 0.000 2.270 106 V HA -0.251 3.869 4.120 0.000 0.000 0.245 106 V C 2.474 178.558 176.094 -0.017 0.000 1.043 106 V CA 2.280 64.578 62.300 -0.003 0.000 1.014 106 V CB -0.736 31.086 31.823 -0.001 0.000 0.645 106 V HN 0.614 nan 8.190 nan 0.000 0.447 107 K N -0.226 120.156 120.400 -0.030 0.000 2.103 107 K HA -0.130 4.190 4.320 0.000 0.000 0.207 107 K C 1.882 178.465 176.600 -0.029 0.000 1.048 107 K CA 1.559 57.829 56.287 -0.028 0.000 0.930 107 K CB -0.154 32.326 32.500 -0.033 0.000 0.716 107 K HN 0.397 nan 8.250 nan 0.000 0.444 108 L N -0.541 120.652 121.223 -0.050 0.000 2.592 108 L HA 0.166 4.506 4.340 0.000 0.000 0.227 108 L C 0.729 177.587 176.870 -0.019 0.000 1.127 108 L CA 0.257 55.070 54.840 -0.046 0.000 0.884 108 L CB 0.393 42.395 42.059 -0.096 0.000 1.065 108 L HN 0.419 nan 8.230 nan 0.000 0.457 109 G N 1.319 110.113 108.800 -0.010 0.000 2.289 109 G HA2 -0.242 3.718 3.960 0.000 0.000 0.280 109 G HA3 -0.242 3.718 3.960 0.000 0.000 0.280 109 G C -0.356 174.566 174.900 0.037 0.000 1.089 109 G CA -0.266 44.843 45.100 0.014 0.000 0.939 109 G HN 0.110 nan 8.290 nan 0.000 0.499 110 L N 0.945 122.186 121.223 0.031 0.000 2.637 110 L HA 0.372 4.712 4.340 0.000 0.000 0.241 110 L C -0.852 176.068 176.870 0.084 0.000 1.398 110 L CA -1.920 52.965 54.840 0.076 0.000 0.895 110 L CB 1.316 43.366 42.059 -0.015 0.000 1.183 110 L HN 0.052 nan 8.230 nan 0.000 0.497 111 P HA -0.079 nan 4.420 nan 0.000 0.234 111 P C 0.458 177.823 177.300 0.108 0.000 1.167 111 P CA 0.805 63.958 63.100 0.090 0.000 0.763 111 P CB 0.295 32.035 31.700 0.067 0.000 0.835 112 D N -2.181 118.302 120.400 0.139 0.000 2.349 112 D HA -0.124 4.516 4.640 0.000 0.000 0.214 112 D C 1.741 178.114 176.300 0.122 0.000 1.063 112 D CA -0.297 53.792 54.000 0.148 0.000 0.847 112 D CB -1.067 39.838 40.800 0.176 0.000 0.933 112 D HN 0.113 nan 8.370 nan 0.000 0.513 113 Y N 1.739 121.964 120.300 -0.125 0.000 2.114 113 Y HA -0.229 4.322 4.550 0.001 0.000 0.284 113 Y C 2.016 177.667 175.900 -0.415 0.000 1.143 113 Y CA 1.902 59.692 58.100 -0.516 0.000 1.135 113 Y CB -0.240 37.728 38.460 -0.818 0.000 0.980 113 Y HN 0.077 nan 8.280 nan 0.000 0.499 114 H N 0.366 119.415 119.070 -0.035 0.000 2.559 114 H HA 0.002 4.558 4.556 -0.000 0.000 0.273 114 H C 1.592 176.877 175.328 -0.071 0.000 1.000 114 H CA 1.078 57.088 56.048 -0.064 0.000 1.195 114 H CB 0.156 29.929 29.762 0.018 0.000 1.368 114 H HN 0.508 nan 8.280 nan 0.000 0.592 115 K N 0.275 120.692 120.400 0.027 0.000 2.243 115 K HA 0.058 4.378 4.320 0.000 0.000 0.201 115 K C 1.823 178.410 176.600 -0.022 0.000 1.051 115 K CA 0.583 56.880 56.287 0.017 0.000 0.970 115 K CB 0.664 33.185 32.500 0.036 0.000 0.755 115 K HN 0.249 nan 8.250 nan 0.000 0.465 116 I N 0.685 121.210 120.570 -0.075 0.000 2.810 116 I HA -0.011 4.159 4.170 0.000 0.000 0.262 116 I C 0.515 176.539 176.117 -0.156 0.000 1.131 116 I CA 0.182 61.439 61.300 -0.072 0.000 1.453 116 I CB 0.408 38.429 38.000 0.034 0.000 1.161 116 I HN -0.052 nan 8.210 nan 0.000 0.444 117 I N 2.284 122.643 120.570 -0.352 0.000 2.307 117 I HA 0.138 4.308 4.170 0.000 0.000 0.289 117 I C 0.773 176.777 176.117 -0.187 0.000 1.021 117 I CA 0.042 61.120 61.300 -0.371 0.000 1.224 117 I CB 1.197 38.691 38.000 -0.844 0.000 1.376 117 I HN 0.090 nan 8.210 nan 0.000 0.470 118 K N 3.746 124.096 120.400 -0.084 0.000 2.356 118 K HA 0.096 4.416 4.320 0.000 0.000 0.195 118 K C 0.659 177.262 176.600 0.004 0.000 1.037 118 K CA 0.521 56.796 56.287 -0.020 0.000 1.014 118 K CB 0.386 32.879 32.500 -0.012 0.000 0.815 118 K HN 0.523 nan 8.250 nan 0.000 0.507 119 Q N 1.426 121.222 119.800 -0.007 0.000 3.064 119 Q HA 0.217 4.558 4.340 0.000 0.000 0.258 119 Q C -2.537 173.470 176.000 0.012 0.000 0.972 119 Q CA -1.843 53.965 55.803 0.009 0.000 0.761 119 Q CB 1.233 29.977 28.738 0.009 0.000 1.281 119 Q HN -0.095 nan 8.270 nan 0.000 0.455 125 T N 2.024 116.574 114.554 -0.007 0.000 2.777 125 T HA 0.034 4.384 4.350 0.000 0.000 0.266 125 T C 2.383 177.009 174.700 -0.123 0.000 1.040 125 T CA 1.423 63.470 62.100 -0.089 0.000 1.141 125 T CB -0.163 68.637 68.868 -0.114 0.000 0.868 125 T HN 0.257 nan 8.240 nan 0.000 0.444 126 I N 0.866 121.363 120.570 -0.121 0.000 2.179 126 I HA -0.198 3.972 4.170 0.000 0.000 0.242 126 I C 2.606 178.691 176.117 -0.054 0.000 1.088 126 I CA 1.369 62.602 61.300 -0.112 0.000 1.357 126 I CB -0.326 37.447 38.000 -0.378 0.000 1.051 126 I HN 0.188 nan 8.210 nan 0.000 0.409 127 K N 1.187 121.545 120.400 -0.070 0.000 2.032 127 K HA -0.252 4.068 4.320 0.000 0.000 0.209 127 K C 2.396 178.876 176.600 -0.200 0.000 1.048 127 K CA 1.631 57.823 56.287 -0.158 0.000 0.927 127 K CB -0.149 32.253 32.500 -0.164 0.000 0.712 127 K HN 0.098 nan 8.250 nan 0.000 0.441 128 R N 0.466 120.889 120.500 -0.128 0.000 2.081 128 R HA -0.103 4.237 4.340 0.000 0.000 0.235 128 R C 2.239 178.459 176.300 -0.133 0.000 1.131 128 R CA 1.551 57.580 56.100 -0.118 0.000 0.960 128 R CB -0.044 30.200 30.300 -0.094 0.000 0.856 128 R HN 0.181 nan 8.270 nan 0.000 0.436 129 R N 0.101 120.493 120.500 -0.180 0.000 2.120 129 R HA -0.093 4.247 4.340 0.000 0.000 0.234 129 R C 2.336 178.594 176.300 -0.071 0.000 1.123 129 R CA 1.322 57.266 56.100 -0.259 0.000 0.975 129 R CB -0.268 29.657 30.300 -0.625 0.000 0.866 129 R HN 0.263 nan 8.270 nan 0.000 0.446 130 L N 0.391 121.628 121.223 0.024 0.000 2.093 130 L HA -0.153 4.187 4.340 0.000 0.000 0.208 130 L C 1.946 178.801 176.870 -0.025 0.000 1.085 130 L CA 1.388 56.259 54.840 0.051 0.000 0.755 130 L CB -0.198 41.755 42.059 -0.176 0.000 0.904 130 L HN 0.200 nan 8.230 nan 0.000 0.435 131 E N -0.254 119.885 120.200 -0.102 0.000 2.285 131 E HA -0.094 4.256 4.350 0.000 0.000 0.194 131 E C 0.852 177.469 176.600 0.028 0.000 0.997 131 E CA 0.471 56.874 56.400 0.005 0.000 0.845 131 E CB 0.100 29.797 29.700 -0.004 0.000 0.782 131 E HN 0.423 nan 8.360 nan 0.000 0.491 132 N N 1.143 119.849 118.700 0.009 0.000 2.235 132 N HA 0.019 4.759 4.740 0.000 0.000 0.209 132 N C -0.700 174.841 175.510 0.051 0.000 1.122 132 N CA 0.033 53.097 53.050 0.024 0.000 0.845 132 N CB 0.333 38.822 38.487 0.004 0.000 1.004 132 N HN 0.006 nan 8.380 nan 0.000 0.499 133 N N 0.324 119.065 118.700 0.069 0.000 2.714 133 N HA -0.273 4.467 4.740 0.000 0.000 0.252 133 N C 0.343 175.905 175.510 0.087 0.000 1.014 133 N CA 0.379 53.479 53.050 0.084 0.000 0.735 133 N CB -1.734 36.787 38.487 0.056 0.000 0.924 133 N HN 0.538 nan 8.380 nan 0.000 0.540 134 Y N -0.082 120.156 120.300 -0.104 0.000 2.286 134 Y HA -0.011 4.539 4.550 0.000 0.000 0.293 134 Y C 0.349 176.160 175.900 -0.148 0.000 1.124 134 Y CA 0.942 58.924 58.100 -0.197 0.000 1.178 134 Y CB 0.170 38.397 38.460 -0.390 0.000 1.010 134 Y HN 0.182 nan 8.280 nan 0.000 0.536 135 Y N 0.067 120.457 120.300 0.151 0.000 2.319 135 Y HA -0.034 4.516 4.550 -0.000 0.000 0.328 135 Y C 1.160 177.117 175.900 0.095 0.000 1.133 135 Y CA -0.764 57.390 58.100 0.090 0.000 1.265 135 Y CB 0.279 38.844 38.460 0.175 0.000 1.218 135 Y HN 0.296 nan 8.280 nan 0.000 0.508 136 W N 2.431 123.788 121.300 0.095 0.000 2.453 136 W HA 0.296 4.956 4.660 0.001 0.000 0.289 136 W C -0.425 176.146 176.519 0.086 0.000 1.215 136 W CA 1.387 58.767 57.345 0.058 0.000 1.297 136 W CB 0.307 29.772 29.460 0.008 0.000 1.113 136 W HN 0.524 nan 8.180 nan 0.000 0.551 137 A N -1.048 121.947 122.820 0.292 0.000 2.498 137 A HA 0.583 4.903 4.320 0.000 0.000 0.298 137 A C 0.559 178.212 177.584 0.115 0.000 1.075 137 A CA 0.113 52.252 52.037 0.171 0.000 0.714 137 A CB 0.907 20.055 19.000 0.247 0.000 1.299 137 A HN 0.160 nan 8.150 nan 0.000 0.407 138 A N 0.766 123.626 122.820 0.067 0.000 1.948 138 A HA -0.098 4.222 4.320 0.000 0.000 0.220 138 A C 2.323 179.932 177.584 0.042 0.000 1.177 138 A CA 2.850 54.912 52.037 0.041 0.000 0.636 138 A CB -1.124 17.910 19.000 0.058 0.000 0.815 138 A HN 1.895 nan 8.150 nan 0.000 0.449 139 S N 0.078 115.825 115.700 0.078 0.000 2.399 139 S HA -0.224 4.246 4.470 0.000 0.000 0.231 139 S C 1.605 176.265 174.600 0.100 0.000 1.022 139 S CA 1.450 59.708 58.200 0.097 0.000 0.983 139 S CB -0.534 62.725 63.200 0.099 0.000 0.803 139 S HN 0.714 nan 8.310 nan 0.000 0.480 140 E N 0.446 120.705 120.200 0.098 0.000 2.072 140 E HA -0.034 4.316 4.350 0.000 0.000 0.191 140 E C 1.564 178.162 176.600 -0.004 0.000 0.985 140 E CA 0.745 57.235 56.400 0.150 0.000 0.801 140 E CB -0.311 29.582 29.700 0.321 0.000 0.750 140 E HN 0.606 nan 8.360 nan 0.000 0.452 144 D N 0.161 120.615 120.400 0.090 0.000 2.097 144 D HA -0.085 4.555 4.640 0.000 0.000 0.195 144 D C 1.446 177.649 176.300 -0.162 0.000 0.989 144 D CA 1.204 55.197 54.000 -0.012 0.000 0.827 144 D CB -0.182 40.627 40.800 0.016 0.000 0.966 144 D HN 0.186 nan 8.370 nan 0.000 0.456 145 F N 1.065 120.882 119.950 -0.221 0.000 2.091 145 F HA -0.225 4.302 4.527 -0.000 0.000 0.299 145 F C 2.280 177.822 175.800 -0.429 0.000 1.103 145 F CA 1.493 59.188 58.000 -0.508 0.000 1.228 145 F CB -0.727 37.743 39.000 -0.884 0.000 0.984 145 F HN -0.034 nan 8.300 nan 0.000 0.477 146 N N -0.718 118.004 118.700 0.037 0.000 2.084 146 N HA -0.129 4.611 4.740 0.000 0.000 0.190 146 N C 0.800 176.358 175.510 0.080 0.000 1.030 146 N CA 1.411 54.552 53.050 0.152 0.000 0.849 146 N CB -0.298 38.308 38.487 0.198 0.000 1.012 146 N HN 0.073 nan 8.380 nan 0.000 0.423 150 T N 1.262 115.836 114.554 0.033 0.000 2.746 150 T HA -0.136 4.214 4.350 0.000 0.000 0.267 150 T C 1.619 176.340 174.700 0.036 0.000 1.039 150 T CA 1.987 64.151 62.100 0.106 0.000 1.142 150 T CB -0.340 68.621 68.868 0.155 0.000 0.866 150 T HN 0.108 nan 8.240 nan 0.000 0.444 151 N N 0.783 119.484 118.700 0.001 0.000 2.091 151 N HA -0.128 4.612 4.740 0.000 0.000 0.193 151 N C 2.134 177.680 175.510 0.061 0.000 1.021 151 N CA 1.099 54.157 53.050 0.014 0.000 0.862 151 N CB -1.069 37.426 38.487 0.013 0.000 1.018 151 N HN 0.435 nan 8.380 nan 0.000 0.429 152 C N 0.390 119.688 119.300 -0.004 0.000 2.432 152 C HA -0.107 4.353 4.460 0.000 0.000 0.277 152 C C 2.393 177.415 174.990 0.053 0.000 1.249 152 C CA 0.443 59.478 59.018 0.029 0.000 1.725 152 C CB -1.355 26.394 27.740 0.014 0.000 2.028 152 C HN 0.416 nan 8.230 nan 0.000 0.477 153 Y N 1.045 121.437 120.300 0.152 0.000 2.242 153 Y HA 0.059 4.609 4.550 0.000 0.000 0.291 153 Y C 2.318 178.258 175.900 0.068 0.000 1.137 153 Y CA 1.187 59.344 58.100 0.095 0.000 1.181 153 Y CB -0.871 37.635 38.460 0.076 0.000 0.989 153 Y HN 0.294 nan 8.280 nan 0.000 0.527 154 I N -1.532 119.162 120.570 0.207 0.000 2.202 154 I HA -0.313 3.858 4.170 0.000 0.000 0.242 154 I C 2.301 178.470 176.117 0.088 0.000 1.091 154 I CA 1.553 62.928 61.300 0.124 0.000 1.368 154 I CB -0.421 37.633 38.000 0.090 0.000 1.058 154 I HN 0.154 nan 8.210 nan 0.000 0.410 155 Y N 1.902 122.202 120.300 -0.001 0.000 2.153 155 Y HA -0.016 4.534 4.550 -0.000 0.000 0.289 155 Y C 1.345 177.262 175.900 0.028 0.000 1.127 155 Y CA 0.901 58.987 58.100 -0.023 0.000 1.131 155 Y CB -0.217 38.222 38.460 -0.035 0.000 0.995 155 Y HN 0.104 nan 8.280 nan 0.000 0.505 156 N N 2.130 120.807 118.700 -0.038 0.000 2.482 156 N HA 0.031 4.771 4.740 0.000 0.000 0.260 156 N C -0.640 174.803 175.510 -0.113 0.000 1.236 156 N CA -0.068 52.916 53.050 -0.111 0.000 0.938 156 N CB 0.560 39.101 38.487 0.089 0.000 1.128 156 N HN 0.278 nan 8.380 nan 0.000 0.448 157 K N 1.563 121.891 120.400 -0.120 0.000 2.414 157 K HA 0.034 4.354 4.320 0.000 0.000 0.272 157 K C -1.457 175.132 176.600 -0.018 0.000 0.993 157 K CA -1.066 55.178 56.287 -0.070 0.000 0.964 157 K CB 0.229 32.691 32.500 -0.064 0.000 0.925 157 K HN 0.291 nan 8.250 nan 0.000 0.487 158 P HA -0.188 nan 4.420 nan 0.000 0.217 158 P C 0.904 178.206 177.300 0.004 0.000 1.148 158 P CA 1.390 64.493 63.100 0.004 0.000 0.828 158 P CB 0.067 31.761 31.700 -0.009 0.000 0.783 159 T N -5.717 108.833 114.554 -0.006 0.000 3.107 159 T HA 0.080 4.430 4.350 0.000 0.000 0.249 159 T C 0.457 175.154 174.700 -0.005 0.000 1.096 159 T CA -0.207 61.889 62.100 -0.006 0.000 1.012 159 T CB -0.556 68.306 68.868 -0.009 0.000 0.977 159 T HN -0.078 nan 8.240 nan 0.000 0.527 160 D N 2.812 123.210 120.400 -0.003 0.000 2.390 160 D HA 0.153 4.793 4.640 0.000 0.000 0.249 160 D C 0.640 176.934 176.300 -0.010 0.000 1.144 160 D CA -0.376 53.621 54.000 -0.005 0.000 0.880 160 D CB 1.075 41.876 40.800 0.001 0.000 1.182 160 D HN 0.084 nan 8.370 nan 0.000 0.451 161 D N 1.750 122.132 120.400 -0.029 0.000 2.149 161 D HA -0.178 4.462 4.640 0.000 0.000 0.198 161 D C 1.965 178.212 176.300 -0.090 0.000 0.990 161 D CA 0.525 54.485 54.000 -0.065 0.000 0.839 161 D CB -0.059 40.695 40.800 -0.076 0.000 0.948 161 D HN 0.430 nan 8.370 nan 0.000 0.460 162 I N 0.390 120.916 120.570 -0.074 0.000 2.315 162 I HA -0.267 3.903 4.170 0.000 0.000 0.251 162 I C 2.032 178.190 176.117 0.067 0.000 1.125 162 I CA 0.876 62.139 61.300 -0.063 0.000 1.392 162 I CB 0.192 38.125 38.000 -0.112 0.000 1.065 162 I HN -0.167 nan 8.210 nan 0.000 0.424 163 V N 0.901 120.867 119.914 0.087 0.000 2.358 163 V HA -0.194 3.926 4.120 0.000 0.000 0.246 163 V C 1.590 177.785 176.094 0.167 0.000 1.047 163 V CA 1.130 63.549 62.300 0.199 0.000 1.035 163 V CB -0.606 31.323 31.823 0.177 0.000 0.658 163 V HN 0.237 nan 8.190 nan 0.000 0.452 167 Q N 0.431 120.319 119.800 0.147 0.000 2.077 167 Q HA -0.145 4.195 4.340 0.000 0.000 0.206 167 Q C 1.924 177.890 176.000 -0.057 0.000 0.989 167 Q CA 2.349 58.176 55.803 0.040 0.000 0.853 167 Q CB -0.368 28.391 28.738 0.034 0.000 0.907 167 Q HN 0.723 nan 8.270 nan 0.000 0.418 168 T N 1.548 116.110 114.554 0.013 0.000 2.684 168 T HA -0.145 4.205 4.350 0.000 0.000 0.267 168 T C 1.890 176.523 174.700 -0.113 0.000 1.036 168 T CA 1.191 63.313 62.100 0.037 0.000 1.148 168 T CB -0.287 68.749 68.868 0.280 0.000 0.863 168 T HN 0.177 nan 8.240 nan 0.000 0.436 169 L N 0.634 121.753 121.223 -0.172 0.000 2.083 169 L HA -0.058 4.282 4.340 0.000 0.000 0.209 169 L C 2.709 179.410 176.870 -0.281 0.000 1.083 169 L CA 1.396 56.106 54.840 -0.217 0.000 0.752 169 L CB -0.495 41.500 42.059 -0.107 0.000 0.899 169 L HN 0.325 nan 8.230 nan 0.000 0.433 170 E N 0.591 120.409 120.200 -0.636 0.000 2.216 170 E HA -0.176 4.175 4.350 0.000 0.000 0.192 170 E C 2.058 178.523 176.600 -0.225 0.000 0.988 170 E CA 0.628 56.533 56.400 -0.825 0.000 0.834 170 E CB 0.203 29.178 29.700 -1.210 0.000 0.772 170 E HN 0.395 nan 8.360 nan 0.000 0.479 171 K N 0.353 120.654 120.400 -0.166 0.000 2.057 171 K HA -0.133 4.187 4.320 0.000 0.000 0.207 171 K C 2.135 178.703 176.600 -0.054 0.000 1.049 171 K CA 1.458 57.696 56.287 -0.082 0.000 0.931 171 K CB -0.128 32.339 32.500 -0.056 0.000 0.714 171 K HN 0.229 nan 8.250 nan 0.000 0.440 172 I N 0.475 121.021 120.570 -0.040 0.000 2.179 172 I HA -0.275 3.895 4.170 0.000 0.000 0.242 172 I C 2.286 178.402 176.117 -0.002 0.000 1.088 172 I CA 1.017 62.312 61.300 -0.008 0.000 1.357 172 I CB -0.284 37.725 38.000 0.014 0.000 1.051 172 I HN 0.063 nan 8.210 nan 0.000 0.409 173 F N 1.795 121.668 119.950 -0.128 0.000 2.091 173 F HA -0.257 4.270 4.527 -0.000 0.000 0.299 173 F C 2.158 177.884 175.800 -0.122 0.000 1.103 173 F CA 1.784 59.688 58.000 -0.159 0.000 1.228 173 F CB -0.479 38.440 39.000 -0.135 0.000 0.984 173 F HN -0.099 nan 8.300 nan 0.000 0.477 174 L N -0.294 120.728 121.223 -0.334 0.000 2.056 174 L HA -0.210 4.131 4.340 0.000 0.000 0.207 174 L C 2.605 179.323 176.870 -0.252 0.000 1.078 174 L CA 1.396 56.012 54.840 -0.372 0.000 0.749 174 L CB -0.867 41.100 42.059 -0.153 0.000 0.901 174 L HN 0.222 nan 8.230 nan 0.000 0.433 175 Q N -0.144 119.566 119.800 -0.151 0.000 2.045 175 Q HA -0.226 4.114 4.340 0.000 0.000 0.206 175 Q C 2.268 178.220 176.000 -0.079 0.000 0.991 175 Q CA 1.497 57.246 55.803 -0.090 0.000 0.851 175 Q CB 0.040 28.749 28.738 -0.048 0.000 0.911 175 Q HN 0.252 nan 8.270 nan 0.000 0.418 176 K N -0.040 120.307 120.400 -0.089 0.000 2.097 176 K HA -0.061 4.259 4.320 0.000 0.000 0.205 176 K C 2.074 178.700 176.600 0.043 0.000 1.050 176 K CA 0.703 56.989 56.287 -0.001 0.000 0.938 176 K CB -0.555 31.917 32.500 -0.047 0.000 0.718 176 K HN 0.086 nan 8.250 nan 0.000 0.442 177 V N 1.756 121.554 119.914 -0.193 0.000 2.407 177 V HA -0.215 3.905 4.120 0.000 0.000 0.248 177 V C 2.341 178.345 176.094 -0.150 0.000 1.055 177 V CA 1.818 63.991 62.300 -0.211 0.000 1.049 177 V CB -0.778 30.738 31.823 -0.512 0.000 0.662 177 V HN 0.265 nan 8.190 nan 0.000 0.455 178 A N -0.890 121.845 122.820 -0.141 0.000 2.076 178 A HA -0.083 4.237 4.320 0.000 0.000 0.220 178 A C 1.676 179.201 177.584 -0.098 0.000 1.160 178 A CA 1.430 53.403 52.037 -0.106 0.000 0.653 178 A CB -0.231 18.717 19.000 -0.086 0.000 0.801 178 A HN 0.531 nan 8.150 nan 0.000 0.455 182 Q N 0.488 120.215 119.800 -0.121 0.000 2.175 182 Q HA 0.153 4.493 4.340 0.000 0.000 0.225 182 Q C -0.422 175.544 176.000 -0.056 0.000 0.837 182 Q CA 0.226 55.978 55.803 -0.085 0.000 1.032 182 Q CB 1.004 29.696 28.738 -0.077 0.000 1.137 182 Q HN 0.554 nan 8.270 nan 0.000 0.483 183 E N 1.551 121.720 120.200 -0.053 0.000 2.026 183 E HA 0.056 4.406 4.350 0.000 0.000 0.253 183 E C -0.334 176.247 176.600 -0.032 0.000 1.056 183 E CA -0.178 56.201 56.400 -0.035 0.000 0.927 183 E CB 0.322 30.003 29.700 -0.030 0.000 1.172 183 E HN 0.118 nan 8.360 nan 0.000 0.445 184 E N 4.206 124.391 120.200 -0.026 0.000 2.175 184 E HA -0.117 4.233 4.350 0.000 0.000 0.247 184 E C -0.692 175.893 176.600 -0.024 0.000 1.259 184 E CA 0.370 56.758 56.400 -0.021 0.000 0.969 184 E CB 0.012 29.709 29.700 -0.004 0.000 1.051 184 E HN 0.450 nan 8.360 nan 0.000 0.448 185 Q N 3.209 122.988 119.800 -0.036 0.000 2.353 185 Q HA 0.599 4.939 4.340 0.000 0.000 0.275 185 Q C -0.975 174.989 176.000 -0.059 0.000 1.029 185 Q CA -0.918 54.858 55.803 -0.044 0.000 0.848 185 Q CB 2.038 30.759 28.738 -0.030 0.000 1.390 185 Q HN 0.353 nan 8.270 nan 0.000 0.401 186 E N 0.000 120.150 120.200 -0.083 0.000 2.725 186 E HA 0.000 4.350 4.350 0.000 0.000 0.291 186 E CA 0.000 56.351 56.400 -0.082 0.000 0.976 186 E CB 0.000 29.662 29.700 -0.063 0.000 0.812 186 E HN 0.000 nan 8.360 nan 0.000 0.440