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 3bb9_1_B DATA FIRST_RESID 23 DATA SEQUENCE AFIGVDSAAG NVVKQFHAAL QXGNEAIVRQ SLAANVQIYE GGKVERSLTE DATA SEQUENCE YANHHXLADX AYLKGLTITP KEHQITITGD IAISTSISHA QGEYKGKSID DATA SEQUENCE SXTXETLVLI KQADGRWKIT HVHWS 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.335 177.584 -0.415 0.000 1.274 23 A CA 0.000 51.932 52.037 -0.174 0.000 0.836 23 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 24 F N 0.676 120.640 119.950 0.023 0.000 2.434 24 F HA 0.678 5.205 4.527 0.000 0.000 0.355 24 F C -0.114 175.670 175.800 -0.027 0.000 1.115 24 F CA -0.189 57.820 58.000 0.015 0.000 1.010 24 F CB 1.553 40.567 39.000 0.024 0.000 1.234 24 F HN 0.376 nan 8.300 nan 0.000 0.439 25 I N 1.768 122.364 120.570 0.044 0.000 2.533 25 I HA 0.512 4.682 4.170 0.000 0.000 0.290 25 I C 0.729 176.805 176.117 -0.068 0.000 1.056 25 I CA -0.857 60.438 61.300 -0.007 0.000 1.057 25 I CB 2.070 40.056 38.000 -0.024 0.000 1.240 25 I HN 0.721 nan 8.210 nan 0.000 0.423 26 G N 3.748 112.507 108.800 -0.068 0.000 2.155 26 G HA2 -0.236 3.724 3.960 0.000 0.000 0.257 26 G HA3 -0.236 3.724 3.960 0.000 0.000 0.257 26 G C 0.591 175.395 174.900 -0.160 0.000 0.983 26 G CA 0.534 45.569 45.100 -0.109 0.000 0.676 26 G HN 0.482 nan 8.290 nan 0.000 0.528 27 V N -0.129 119.691 119.914 -0.156 0.000 3.129 27 V HA 0.125 4.245 4.120 0.000 0.000 0.259 27 V C 2.715 178.736 176.094 -0.121 0.000 1.116 27 V CA 2.628 64.807 62.300 -0.203 0.000 1.127 27 V CB -0.620 31.101 31.823 -0.170 0.000 0.742 27 V HN 0.705 nan 8.190 nan 0.000 0.474 28 D N 0.572 120.921 120.400 -0.085 0.000 2.348 28 D HA -0.026 4.614 4.640 0.000 0.000 0.216 28 D C 1.471 177.730 176.300 -0.068 0.000 0.970 28 D CA 0.932 54.896 54.000 -0.060 0.000 0.889 28 D CB -0.095 40.681 40.800 -0.040 0.000 0.912 28 D HN 0.672 nan 8.370 nan 0.000 0.524 29 S N -1.882 113.754 115.700 -0.107 0.000 2.634 29 S HA 0.562 5.032 4.470 0.000 0.000 0.261 29 S C 1.973 176.493 174.600 -0.134 0.000 1.271 29 S CA 0.161 58.287 58.200 -0.123 0.000 0.985 29 S CB 1.531 64.617 63.200 -0.190 0.000 0.968 29 S HN 0.643 nan 8.310 nan 0.000 0.568 30 A N 1.084 123.832 122.820 -0.120 0.000 1.908 30 A HA 0.093 4.413 4.320 0.000 0.000 0.218 30 A C 2.418 179.843 177.584 -0.266 0.000 1.181 30 A CA 1.999 53.994 52.037 -0.071 0.000 0.627 30 A CB -1.783 17.309 19.000 0.154 0.000 0.818 30 A HN 1.331 nan 8.150 nan 0.000 0.445 31 A N -0.517 121.877 122.820 -0.710 0.000 1.902 31 A HA 0.103 4.423 4.320 0.000 0.000 0.217 31 A C 2.449 179.844 177.584 -0.315 0.000 1.181 31 A CA 2.004 53.597 52.037 -0.739 0.000 0.623 31 A CB -1.472 16.878 19.000 -1.085 0.000 0.818 31 A HN 0.784 nan 8.150 nan 0.000 0.443 32 G N 0.165 108.804 108.800 -0.269 0.000 2.440 32 G HA2 -0.320 3.640 3.960 0.000 0.000 0.218 32 G HA3 -0.320 3.640 3.960 0.000 0.000 0.218 32 G C 1.404 176.258 174.900 -0.078 0.000 1.154 32 G CA 1.162 46.165 45.100 -0.162 0.000 0.767 32 G HN 0.540 nan 8.290 nan 0.000 0.552 33 N N 0.423 119.083 118.700 -0.067 0.000 2.104 33 N HA -0.114 4.626 4.740 0.000 0.000 0.190 33 N C 2.319 177.838 175.510 0.016 0.000 1.024 33 N CA 1.279 54.322 53.050 -0.012 0.000 0.853 33 N CB -0.598 37.891 38.487 0.004 0.000 1.008 33 N HN 0.227 nan 8.380 nan 0.000 0.424 34 V N 0.802 120.722 119.914 0.010 0.000 2.307 34 V HA -0.147 3.973 4.120 0.000 0.000 0.245 34 V C 2.452 178.576 176.094 0.050 0.000 1.045 34 V CA 1.068 63.395 62.300 0.046 0.000 1.024 34 V CB -0.487 31.371 31.823 0.059 0.000 0.651 34 V HN 0.055 nan 8.190 nan 0.000 0.449 35 V N -0.179 119.734 119.914 -0.002 0.000 2.295 35 V HA -0.300 3.820 4.120 0.000 0.000 0.246 35 V C 2.424 178.431 176.094 -0.145 0.000 1.049 35 V CA 2.138 64.417 62.300 -0.035 0.000 1.024 35 V CB -0.759 31.061 31.823 -0.005 0.000 0.648 35 V HN 0.523 nan 8.190 nan 0.000 0.447 36 K N 0.318 120.692 120.400 -0.044 0.000 2.057 36 K HA -0.248 4.072 4.320 0.000 0.000 0.207 36 K C 2.328 178.966 176.600 0.062 0.000 1.049 36 K CA 1.890 58.183 56.287 0.010 0.000 0.931 36 K CB -0.264 32.272 32.500 0.060 0.000 0.714 36 K HN 0.760 nan 8.250 nan 0.000 0.440 37 Q N 0.164 120.013 119.800 0.083 0.000 2.167 37 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 37 Q C 2.021 178.122 176.000 0.169 0.000 0.970 37 Q CA 1.255 57.125 55.803 0.111 0.000 0.855 37 Q CB -0.429 28.371 28.738 0.104 0.000 0.911 37 Q HN 0.260 nan 8.270 nan 0.000 0.438 38 F N 1.934 121.905 119.950 0.035 0.000 2.075 38 F HA -0.159 4.368 4.527 0.000 0.000 0.297 38 F C 1.932 177.848 175.800 0.194 0.000 1.113 38 F CA 1.982 60.035 58.000 0.089 0.000 1.218 38 F CB -0.575 38.458 39.000 0.055 0.000 0.984 38 F HN 0.125 nan 8.300 nan 0.000 0.472 39 H N -0.431 118.552 119.070 -0.145 0.000 2.265 39 H HA -0.201 4.355 4.556 0.000 0.000 0.295 39 H C 2.388 177.625 175.328 -0.153 0.000 1.084 39 H CA 0.973 56.895 56.048 -0.209 0.000 1.261 39 H CB -0.525 29.217 29.762 -0.033 0.000 1.360 39 H HN 0.402 nan 8.280 nan 0.000 0.487 40 A N 1.189 124.062 122.820 0.089 0.000 1.883 40 A HA -0.187 4.133 4.320 0.000 0.000 0.217 40 A C 2.590 180.180 177.584 0.009 0.000 1.186 40 A CA 1.669 53.729 52.037 0.039 0.000 0.624 40 A CB -1.015 18.017 19.000 0.054 0.000 0.822 40 A HN 0.503 nan 8.150 nan 0.000 0.444 41 A N -0.948 121.886 122.820 0.022 0.000 1.902 41 A HA -0.010 4.310 4.320 0.000 0.000 0.217 41 A C 2.117 179.701 177.584 0.000 0.000 1.181 41 A CA 1.721 53.779 52.037 0.035 0.000 0.623 41 A CB -0.558 18.499 19.000 0.095 0.000 0.818 41 A HN 0.534 nan 8.150 nan 0.000 0.443 42 L N -0.147 121.026 121.223 -0.084 0.000 2.093 42 L HA -0.054 4.286 4.340 0.000 0.000 0.208 42 L C 1.516 178.339 176.870 -0.078 0.000 1.085 42 L CA 1.262 56.047 54.840 -0.091 0.000 0.755 42 L CB -0.613 41.299 42.059 -0.244 0.000 0.904 42 L HN 0.490 nan 8.230 nan 0.000 0.435 46 N N 1.660 120.385 118.700 0.041 0.000 2.521 46 N HA 0.136 4.876 4.740 0.000 0.000 0.236 46 N C 1.090 176.646 175.510 0.076 0.000 1.067 46 N CA -0.201 52.880 53.050 0.052 0.000 0.939 46 N CB 1.250 39.767 38.487 0.051 0.000 1.201 46 N HN 0.514 nan 8.380 nan 0.000 0.511 47 E N 3.211 123.454 120.200 0.071 0.000 2.150 47 E HA -0.148 4.202 4.350 0.000 0.000 0.193 47 E C 1.389 178.042 176.600 0.089 0.000 0.985 47 E CA 1.022 57.474 56.400 0.086 0.000 0.814 47 E CB 0.126 29.864 29.700 0.064 0.000 0.752 47 E HN 0.652 nan 8.360 nan 0.000 0.466 48 A N 1.049 123.912 122.820 0.071 0.000 1.940 48 A HA -0.159 4.161 4.320 0.000 0.000 0.219 48 A C 2.124 179.758 177.584 0.083 0.000 1.176 48 A CA 1.381 53.458 52.037 0.067 0.000 0.631 48 A CB -0.475 18.556 19.000 0.052 0.000 0.814 48 A HN 0.374 nan 8.150 nan 0.000 0.446 49 I N -0.961 119.667 120.570 0.097 0.000 2.480 49 I HA -0.108 4.062 4.170 0.000 0.000 0.251 49 I C 2.217 178.438 176.117 0.174 0.000 1.124 49 I CA 0.508 61.879 61.300 0.118 0.000 1.444 49 I CB -0.244 37.821 38.000 0.108 0.000 1.098 49 I HN 0.113 nan 8.210 nan 0.000 0.428 50 V N 1.331 121.368 119.914 0.204 0.000 2.332 50 V HA -0.297 3.823 4.120 0.000 0.000 0.248 50 V C 2.684 178.915 176.094 0.228 0.000 1.055 50 V CA 1.971 64.457 62.300 0.311 0.000 1.038 50 V CB -0.782 31.239 31.823 0.329 0.000 0.651 50 V HN 0.430 nan 8.190 nan 0.000 0.450 51 R N -0.188 120.408 120.500 0.159 0.000 2.083 51 R HA -0.255 4.085 4.340 0.000 0.000 0.237 51 R C 2.431 178.779 176.300 0.079 0.000 1.137 51 R CA 2.252 58.418 56.100 0.109 0.000 0.951 51 R CB -0.324 30.026 30.300 0.084 0.000 0.851 51 R HN 0.594 nan 8.270 nan 0.000 0.434 52 Q N -0.392 119.457 119.800 0.082 0.000 2.170 52 Q HA -0.102 4.238 4.340 0.000 0.000 0.203 52 Q C 1.600 177.632 176.000 0.053 0.000 0.976 52 Q CA 1.859 57.700 55.803 0.063 0.000 0.858 52 Q CB 0.171 28.951 28.738 0.071 0.000 0.907 52 Q HN 0.326 nan 8.270 nan 0.000 0.433 53 S N -0.213 115.527 115.700 0.066 0.000 2.446 53 S HA 0.129 4.599 4.470 0.000 0.000 0.225 53 S C 0.480 175.019 174.600 -0.102 0.000 1.016 53 S CA 0.150 58.358 58.200 0.013 0.000 0.943 53 S CB 0.246 63.502 63.200 0.093 0.000 0.786 53 S HN 0.237 nan 8.310 nan 0.000 0.508 54 L N 1.631 122.803 121.223 -0.086 0.000 2.309 54 L HA 0.592 4.932 4.340 0.000 0.000 0.282 54 L C 0.253 177.082 176.870 -0.069 0.000 1.036 54 L CA -0.933 53.825 54.840 -0.138 0.000 0.806 54 L CB 1.058 43.045 42.059 -0.120 0.000 1.220 54 L HN 0.069 nan 8.230 nan 0.000 0.429 55 A N 2.135 124.906 122.820 -0.082 0.000 2.445 55 A HA 0.449 4.769 4.320 0.000 0.000 0.242 55 A C 1.263 178.825 177.584 -0.037 0.000 1.075 55 A CA 0.399 52.405 52.037 -0.052 0.000 0.777 55 A CB 0.657 19.623 19.000 -0.056 0.000 1.013 55 A HN 0.977 nan 8.150 nan 0.000 0.493 56 A N 1.778 124.584 122.820 -0.022 0.000 1.948 56 A HA -0.155 4.165 4.320 0.000 0.000 0.220 56 A C 1.298 178.874 177.584 -0.012 0.000 1.177 56 A CA 1.840 53.871 52.037 -0.011 0.000 0.636 56 A CB -0.405 18.589 19.000 -0.010 0.000 0.815 56 A HN 0.789 nan 8.150 nan 0.000 0.449 57 N N -0.126 118.561 118.700 -0.022 0.000 2.380 57 N HA 0.159 4.900 4.740 0.000 0.000 0.255 57 N C -0.242 175.248 175.510 -0.032 0.000 1.158 57 N CA -0.073 52.965 53.050 -0.020 0.000 0.878 57 N CB 0.773 39.249 38.487 -0.018 0.000 1.138 57 N HN 0.244 nan 8.380 nan 0.000 0.509 58 V N 1.307 121.192 119.914 -0.049 0.000 2.720 58 V HA -0.094 4.026 4.120 0.000 0.000 0.307 58 V C 0.393 176.445 176.094 -0.070 0.000 1.071 58 V CA 0.424 62.672 62.300 -0.087 0.000 1.199 58 V CB 0.860 32.595 31.823 -0.146 0.000 0.900 58 V HN 0.360 nan 8.190 nan 0.000 0.494 59 Q N 6.263 126.018 119.800 -0.076 0.000 2.293 59 Q HA 0.579 4.919 4.340 0.000 0.000 0.261 59 Q C -1.180 174.723 176.000 -0.161 0.000 0.960 59 Q CA -0.653 55.126 55.803 -0.039 0.000 0.882 59 Q CB 1.433 30.185 28.738 0.024 0.000 1.275 59 Q HN 0.802 nan 8.270 nan 0.000 0.445 60 I N 4.185 124.696 120.570 -0.099 0.000 2.447 60 I HA 0.293 4.463 4.170 0.000 0.000 0.287 60 I C -1.361 174.803 176.117 0.077 0.000 1.023 60 I CA -0.971 60.204 61.300 -0.209 0.000 1.083 60 I CB 1.260 39.103 38.000 -0.261 0.000 1.245 60 I HN 0.621 nan 8.210 nan 0.000 0.434 61 Y N 4.420 124.556 120.300 -0.273 0.000 2.328 61 Y HA 0.533 5.083 4.550 0.000 0.000 0.337 61 Y C 0.022 175.890 175.900 -0.054 0.000 0.966 61 Y CA -1.272 56.714 58.100 -0.190 0.000 1.136 61 Y CB 1.572 39.790 38.460 -0.404 0.000 1.170 61 Y HN 0.518 nan 8.280 nan 0.000 0.470 62 E N 1.165 121.460 120.200 0.160 0.000 2.406 62 E HA 0.438 4.788 4.350 0.000 0.000 0.297 62 E C -0.002 176.661 176.600 0.105 0.000 0.917 62 E CA -0.062 56.467 56.400 0.215 0.000 0.795 62 E CB 1.157 31.067 29.700 0.349 0.000 1.285 62 E HN 0.769 nan 8.360 nan 0.000 0.400 63 G N 2.763 111.614 108.800 0.085 0.000 2.323 63 G HA2 -0.196 3.764 3.960 0.000 0.000 0.292 63 G HA3 -0.196 3.764 3.960 0.000 0.000 0.292 63 G C 0.908 175.810 174.900 0.002 0.000 1.040 63 G CA 0.908 46.030 45.100 0.035 0.000 0.942 63 G HN 1.584 nan 8.290 nan 0.000 0.506 64 G N -2.584 106.196 108.800 -0.033 0.000 2.179 64 G HA2 -0.043 3.917 3.960 0.000 0.000 0.260 64 G HA3 -0.043 3.917 3.960 0.000 0.000 0.260 64 G C 0.358 175.209 174.900 -0.082 0.000 0.977 64 G CA 1.200 46.257 45.100 -0.073 0.000 0.641 64 G HN 1.624 nan 8.290 nan 0.000 0.533 65 K N -0.933 119.445 120.400 -0.037 0.000 2.203 65 K HA 0.822 5.142 4.320 0.000 0.000 0.251 65 K C -0.321 176.297 176.600 0.029 0.000 0.944 65 K CA -0.148 56.150 56.287 0.019 0.000 0.829 65 K CB 2.680 35.252 32.500 0.119 0.000 1.125 65 K HN 1.212 nan 8.250 nan 0.000 0.430 66 V N 1.423 121.366 119.914 0.049 0.000 2.588 66 V HA 0.506 4.627 4.120 0.000 0.000 0.304 66 V C -1.144 175.036 176.094 0.143 0.000 1.042 66 V CA -0.520 61.849 62.300 0.116 0.000 0.877 66 V CB 1.812 33.696 31.823 0.101 0.000 0.996 66 V HN 0.869 nan 8.190 nan 0.000 0.425 67 E N 5.186 125.490 120.200 0.173 0.000 2.191 67 E HA 0.510 4.860 4.350 0.000 0.000 0.274 67 E C -0.144 176.524 176.600 0.113 0.000 0.948 67 E CA -0.578 55.911 56.400 0.148 0.000 0.802 67 E CB 2.143 31.968 29.700 0.207 0.000 1.137 67 E HN 0.670 nan 8.360 nan 0.000 0.397 68 R N 0.299 120.853 120.500 0.091 0.000 2.397 68 R HA 0.141 4.481 4.340 0.000 0.000 0.241 68 R C 0.467 176.790 176.300 0.038 0.000 0.914 68 R CA 0.051 56.188 56.100 0.063 0.000 1.071 68 R CB 0.524 30.860 30.300 0.059 0.000 1.116 68 R HN 0.494 nan 8.270 nan 0.000 0.524 69 S N -1.139 114.587 115.700 0.042 0.000 2.625 69 S HA 0.171 4.641 4.470 0.000 0.000 0.271 69 S C 0.297 174.925 174.600 0.048 0.000 1.161 69 S CA -0.899 57.316 58.200 0.026 0.000 0.820 69 S CB 1.358 64.568 63.200 0.017 0.000 1.137 69 S HN -0.026 nan 8.310 nan 0.000 0.470 70 L N 1.983 123.229 121.223 0.038 0.000 2.012 70 L HA -0.017 4.323 4.340 0.000 0.000 0.210 70 L C 2.743 179.665 176.870 0.088 0.000 1.073 70 L CA 3.185 58.074 54.840 0.081 0.000 0.748 70 L CB -1.609 40.482 42.059 0.053 0.000 0.891 70 L HN 1.116 nan 8.230 nan 0.000 0.431 71 T N -3.756 110.813 114.554 0.025 0.000 2.788 71 T HA -0.166 4.184 4.350 0.000 0.000 0.268 71 T C 1.739 176.374 174.700 -0.108 0.000 1.044 71 T CA 1.208 63.292 62.100 -0.026 0.000 1.139 71 T CB -0.537 68.311 68.868 -0.033 0.000 0.867 71 T HN 0.402 nan 8.240 nan 0.000 0.454 72 E N 0.492 120.635 120.200 -0.095 0.000 2.031 72 E HA -0.125 4.225 4.350 0.000 0.000 0.193 72 E C 1.916 178.402 176.600 -0.190 0.000 0.994 72 E CA 1.402 57.674 56.400 -0.214 0.000 0.800 72 E CB -0.586 29.110 29.700 -0.007 0.000 0.752 72 E HN 0.704 nan 8.360 nan 0.000 0.447 73 Y N 1.551 121.798 120.300 -0.088 0.000 2.128 73 Y HA -0.234 4.316 4.550 0.000 0.000 0.284 73 Y C 2.329 178.229 175.900 -0.000 0.000 1.154 73 Y CA 1.636 59.737 58.100 0.001 0.000 1.149 73 Y CB -0.634 37.870 38.460 0.074 0.000 0.976 73 Y HN 0.009 nan 8.280 nan 0.000 0.505 74 A N 0.590 123.363 122.820 -0.079 0.000 1.883 74 A HA -0.247 4.073 4.320 0.000 0.000 0.217 74 A C 2.106 179.581 177.584 -0.182 0.000 1.186 74 A CA 2.059 54.012 52.037 -0.139 0.000 0.624 74 A CB -0.828 18.161 19.000 -0.019 0.000 0.822 74 A HN 0.612 nan 8.150 nan 0.000 0.444 75 N N -1.128 117.422 118.700 -0.250 0.000 2.331 75 N HA -0.074 4.666 4.740 0.000 0.000 0.180 75 N C 1.397 176.808 175.510 -0.165 0.000 1.019 75 N CA 1.569 54.463 53.050 -0.260 0.000 0.881 75 N CB -0.352 37.883 38.487 -0.419 0.000 0.972 75 N HN 0.829 nan 8.380 nan 0.000 0.435 76 H N -2.075 116.923 119.070 -0.119 0.000 2.481 76 H HA 0.279 4.835 4.556 0.000 0.000 0.291 76 H C 0.303 175.613 175.328 -0.031 0.000 1.009 76 H CA 0.019 55.983 56.048 -0.140 0.000 1.282 76 H CB 0.727 30.296 29.762 -0.322 0.000 1.457 76 H HN 0.171 nan 8.280 nan 0.000 0.525 80 A N 0.196 123.018 122.820 0.003 0.000 1.902 80 A HA -0.088 4.232 4.320 0.000 0.000 0.217 80 A C 0.858 178.410 177.584 -0.052 0.000 1.181 80 A CA 1.480 53.517 52.037 0.001 0.000 0.623 80 A CB -0.437 18.560 19.000 -0.005 0.000 0.818 80 A HN 0.385 nan 8.150 nan 0.000 0.443 84 Y N 1.727 121.772 120.300 -0.426 0.000 2.165 84 Y HA -0.079 4.471 4.550 0.000 0.000 0.286 84 Y C 1.784 177.455 175.900 -0.381 0.000 1.155 84 Y CA 2.482 60.096 58.100 -0.811 0.000 1.164 84 Y CB -0.161 37.802 38.460 -0.829 0.000 0.978 84 Y HN 0.283 nan 8.280 nan 0.000 0.513 85 L N -0.022 121.063 121.223 -0.229 0.000 2.313 85 L HA -0.102 4.238 4.340 0.000 0.000 0.214 85 L C 2.319 179.074 176.870 -0.192 0.000 1.119 85 L CA 0.961 55.655 54.840 -0.243 0.000 0.809 85 L CB -0.389 41.580 42.059 -0.150 0.000 0.933 85 L HN 0.071 nan 8.230 nan 0.000 0.449 86 K N 0.921 121.246 120.400 -0.125 0.000 2.147 86 K HA -0.108 4.212 4.320 0.000 0.000 0.205 86 K C 1.634 178.187 176.600 -0.079 0.000 1.049 86 K CA 1.361 57.605 56.287 -0.073 0.000 0.936 86 K CB -0.287 32.200 32.500 -0.023 0.000 0.722 86 K HN 0.228 nan 8.250 nan 0.000 0.446 87 G N -0.453 108.289 108.800 -0.096 0.000 3.434 87 G HA2 0.236 4.196 3.960 0.000 0.000 0.258 87 G HA3 0.236 4.196 3.960 0.000 0.000 0.258 87 G C -0.327 174.490 174.900 -0.138 0.000 1.128 87 G CA -0.357 44.690 45.100 -0.089 0.000 0.792 87 G HN 0.098 nan 8.290 nan 0.000 0.539 88 L N 1.137 122.248 121.223 -0.186 0.000 2.342 88 L HA 0.514 4.854 4.340 0.000 0.000 0.271 88 L C 0.071 176.843 176.870 -0.163 0.000 1.008 88 L CA -0.932 53.782 54.840 -0.209 0.000 0.818 88 L CB 2.312 44.191 42.059 -0.300 0.000 1.296 88 L HN 0.045 nan 8.230 nan 0.000 0.427 89 T N -0.129 114.333 114.554 -0.153 0.000 2.767 89 T HA 0.595 4.945 4.350 0.000 0.000 0.284 89 T C -0.344 174.272 174.700 -0.141 0.000 0.973 89 T CA -0.670 61.356 62.100 -0.123 0.000 0.996 89 T CB 1.060 69.871 68.868 -0.096 0.000 0.927 89 T HN 0.193 nan 8.240 nan 0.000 0.456 90 I N 3.782 124.282 120.570 -0.117 0.000 2.312 90 I HA 0.291 4.461 4.170 0.000 0.000 0.290 90 I C 0.285 176.370 176.117 -0.053 0.000 1.008 90 I CA -0.569 60.665 61.300 -0.109 0.000 1.226 90 I CB 0.771 38.688 38.000 -0.138 0.000 1.371 90 I HN 0.745 nan 8.210 nan 0.000 0.468 91 T N 8.264 122.812 114.554 -0.011 0.000 2.772 91 T HA 0.370 4.720 4.350 0.000 0.000 0.288 91 T C -2.471 172.285 174.700 0.093 0.000 0.994 91 T CA -1.368 60.760 62.100 0.048 0.000 0.951 91 T CB 1.403 70.320 68.868 0.082 0.000 0.933 91 T HN 0.262 nan 8.240 nan 0.000 0.447 92 P HA 0.238 nan 4.420 nan 0.000 0.267 92 P C 0.519 178.000 177.300 0.301 0.000 1.205 92 P CA -0.381 62.846 63.100 0.213 0.000 0.765 92 P CB 0.841 32.729 31.700 0.313 0.000 0.828 93 K N 1.713 122.240 120.400 0.211 0.000 2.329 93 K HA 0.118 4.438 4.320 0.000 0.000 0.198 93 K C 0.668 177.231 176.600 -0.061 0.000 1.085 93 K CA 0.968 57.340 56.287 0.142 0.000 0.961 93 K CB 0.567 33.092 32.500 0.042 0.000 0.971 93 K HN 0.687 nan 8.250 nan 0.000 0.502 94 E N -1.003 119.041 120.200 -0.260 0.000 2.407 94 E HA 0.359 4.709 4.350 0.000 0.000 0.279 94 E C -1.450 174.916 176.600 -0.390 0.000 1.012 94 E CA -0.832 55.137 56.400 -0.719 0.000 0.800 94 E CB 1.940 31.400 29.700 -0.399 0.000 1.276 94 E HN 0.110 nan 8.360 nan 0.000 0.452 95 H N 0.517 119.240 119.070 -0.578 0.000 3.179 95 H HA 0.209 4.765 4.556 0.000 0.000 0.331 95 H C -1.610 173.664 175.328 -0.089 0.000 1.013 95 H CA -0.489 55.481 56.048 -0.130 0.000 1.430 95 H CB 1.772 31.631 29.762 0.160 0.000 1.895 95 H HN 0.499 nan 8.280 nan 0.000 0.468 96 Q N 5.525 125.424 119.800 0.164 0.000 2.330 96 Q HA 0.466 4.806 4.340 0.000 0.000 0.269 96 Q C -0.828 175.178 176.000 0.010 0.000 1.022 96 Q CA -0.810 55.001 55.803 0.013 0.000 0.796 96 Q CB 3.053 31.791 28.738 0.000 0.000 1.271 96 Q HN 0.494 nan 8.270 nan 0.000 0.450 97 I N 2.093 122.605 120.570 -0.098 0.000 2.436 97 I HA 0.394 4.564 4.170 0.000 0.000 0.289 97 I C -0.165 175.895 176.117 -0.096 0.000 1.010 97 I CA -0.754 60.484 61.300 -0.104 0.000 1.098 97 I CB 2.049 39.933 38.000 -0.194 0.000 1.266 97 I HN 0.572 nan 8.210 nan 0.000 0.434 98 T N 3.862 118.372 114.554 -0.075 0.000 2.824 98 T HA 0.764 5.114 4.350 0.000 0.000 0.282 98 T C -0.694 173.964 174.700 -0.070 0.000 0.993 98 T CA -0.629 61.435 62.100 -0.060 0.000 0.967 98 T CB 1.709 70.559 68.868 -0.030 0.000 0.960 98 T HN 0.257 nan 8.240 nan 0.000 0.441 99 I N 2.739 123.271 120.570 -0.063 0.000 2.378 99 I HA 0.442 4.612 4.170 0.000 0.000 0.291 99 I C 0.073 176.207 176.117 0.027 0.000 0.992 99 I CA -0.511 60.767 61.300 -0.037 0.000 1.154 99 I CB 2.355 40.310 38.000 -0.075 0.000 1.315 99 I HN 0.753 nan 8.210 nan 0.000 0.448 100 T N 4.713 119.308 114.554 0.068 0.000 3.150 100 T HA 0.576 4.926 4.350 0.000 0.000 0.383 100 T C 0.676 175.435 174.700 0.098 0.000 1.313 100 T CA -0.157 61.982 62.100 0.065 0.000 1.235 100 T CB 0.876 69.769 68.868 0.042 0.000 1.088 100 T HN 1.096 nan 8.240 nan 0.000 0.556 101 G N 3.671 112.536 108.800 0.108 0.000 2.574 101 G HA2 -0.310 3.650 3.960 0.000 0.000 0.301 101 G HA3 -0.310 3.650 3.960 0.000 0.000 0.301 101 G C 0.397 175.396 174.900 0.165 0.000 1.166 101 G CA 0.427 45.590 45.100 0.104 0.000 0.971 101 G HN 0.562 nan 8.290 nan 0.000 0.542 102 D N 1.256 121.702 120.400 0.076 0.000 2.328 102 D HA 0.286 4.926 4.640 0.000 0.000 0.226 102 D C 0.747 177.112 176.300 0.108 0.000 1.066 102 D CA 0.450 54.435 54.000 -0.025 0.000 0.861 102 D CB 0.171 40.910 40.800 -0.101 0.000 0.912 102 D HN 0.310 nan 8.370 nan 0.000 0.521 103 I N 0.585 121.318 120.570 0.271 0.000 2.569 103 I HA 0.618 4.788 4.170 0.000 0.000 0.296 103 I C -0.121 176.173 176.117 0.296 0.000 1.028 103 I CA -1.476 59.995 61.300 0.285 0.000 1.082 103 I CB 1.498 39.571 38.000 0.122 0.000 1.264 103 I HN -0.275 nan 8.210 nan 0.000 0.429 104 A N 6.611 129.556 122.820 0.208 0.000 2.449 104 A HA 0.865 5.185 4.320 0.000 0.000 0.302 104 A C -1.195 176.380 177.584 -0.014 0.000 1.048 104 A CA -0.464 51.549 52.037 -0.040 0.000 0.708 104 A CB 1.728 20.482 19.000 -0.409 0.000 1.274 104 A HN 0.442 nan 8.150 nan 0.000 0.410 105 I N 1.492 122.044 120.570 -0.029 0.000 2.406 105 I HA 0.490 4.660 4.170 0.000 0.000 0.290 105 I C 0.274 176.391 176.117 -0.001 0.000 0.999 105 I CA -0.321 60.978 61.300 -0.001 0.000 1.124 105 I CB 1.355 39.361 38.000 0.010 0.000 1.289 105 I HN 0.564 nan 8.210 nan 0.000 0.441 106 S N 4.826 120.548 115.700 0.036 0.000 2.498 106 S HA 0.717 5.187 4.470 0.000 0.000 0.317 106 S C -0.294 174.379 174.600 0.121 0.000 1.090 106 S CA -0.340 57.930 58.200 0.117 0.000 1.089 106 S CB 0.651 63.956 63.200 0.175 0.000 0.997 106 S HN 0.729 nan 8.310 nan 0.000 0.470 107 T N 1.707 116.348 114.554 0.146 0.000 2.840 107 T HA 0.746 5.096 4.350 0.000 0.000 0.287 107 T C -0.509 174.248 174.700 0.094 0.000 0.991 107 T CA -0.673 61.480 62.100 0.089 0.000 0.964 107 T CB 1.031 69.927 68.868 0.046 0.000 0.954 107 T HN 0.648 nan 8.240 nan 0.000 0.438 108 S N 2.985 118.696 115.700 0.018 0.000 2.595 108 S HA 0.837 5.307 4.470 0.000 0.000 0.281 108 S C -0.906 173.676 174.600 -0.030 0.000 1.117 108 S CA -1.051 57.117 58.200 -0.054 0.000 0.873 108 S CB 1.298 64.343 63.200 -0.258 0.000 1.108 108 S HN 0.800 nan 8.310 nan 0.000 0.477 109 I N 1.444 121.990 120.570 -0.040 0.000 2.498 109 I HA 0.571 4.741 4.170 0.000 0.000 0.290 109 I C -0.551 175.564 176.117 -0.004 0.000 1.032 109 I CA -0.406 60.882 61.300 -0.020 0.000 1.073 109 I CB 2.291 40.276 38.000 -0.026 0.000 1.251 109 I HN 0.637 nan 8.210 nan 0.000 0.426 110 S N 3.026 118.730 115.700 0.007 0.000 2.549 110 S HA 0.380 4.850 4.470 0.000 0.000 0.280 110 S C -1.048 173.603 174.600 0.085 0.000 1.109 110 S CA -0.612 57.605 58.200 0.029 0.000 0.905 110 S CB 1.804 64.978 63.200 -0.043 0.000 1.081 110 S HN 0.582 nan 8.310 nan 0.000 0.477 111 H N 1.396 120.453 119.070 -0.021 0.000 2.594 111 H HA 0.582 5.139 4.556 0.000 0.000 0.304 111 H C -0.470 174.833 175.328 -0.041 0.000 1.068 111 H CA -0.651 55.384 56.048 -0.023 0.000 1.308 111 H CB 0.517 30.274 29.762 -0.009 0.000 1.409 111 H HN 0.707 nan 8.280 nan 0.000 0.460 112 A N 5.571 128.279 122.820 -0.188 0.000 2.260 112 A HA 0.306 4.626 4.320 0.000 0.000 0.314 112 A C -0.605 176.736 177.584 -0.405 0.000 1.257 112 A CA -0.629 51.256 52.037 -0.253 0.000 0.871 112 A CB 0.750 19.665 19.000 -0.142 0.000 1.166 112 A HN 0.847 nan 8.150 nan 0.000 0.522 113 Q N 1.300 120.870 119.800 -0.383 0.000 2.337 113 Q HA 0.674 5.014 4.340 0.000 0.000 0.270 113 Q C 0.201 176.080 176.000 -0.201 0.000 1.043 113 Q CA -0.185 55.429 55.803 -0.315 0.000 0.794 113 Q CB 2.504 31.037 28.738 -0.343 0.000 1.281 113 Q HN 1.206 nan 8.270 nan 0.000 0.446 114 G N 0.888 109.596 108.800 -0.153 0.000 2.534 114 G HA2 0.259 4.219 3.960 0.000 0.000 0.142 114 G HA3 0.259 4.219 3.960 0.000 0.000 0.142 114 G C -1.611 173.233 174.900 -0.093 0.000 1.178 114 G CA -0.026 45.001 45.100 -0.121 0.000 1.037 114 G HN 0.633 nan 8.290 nan 0.000 0.474 115 E N -1.740 118.408 120.200 -0.086 0.000 2.392 115 E HA 0.654 5.004 4.350 0.000 0.000 0.279 115 E C -2.099 174.500 176.600 -0.001 0.000 0.964 115 E CA -0.959 55.415 56.400 -0.043 0.000 0.777 115 E CB 2.306 31.983 29.700 -0.038 0.000 1.249 115 E HN 1.825 nan 8.360 nan 0.000 0.449 116 Y N 1.109 121.343 120.300 -0.111 0.000 2.361 116 Y HA 0.468 5.018 4.550 0.000 0.000 0.328 116 Y C -0.033 175.855 175.900 -0.020 0.000 1.044 116 Y CA -1.493 56.555 58.100 -0.087 0.000 1.085 116 Y CB 1.722 40.127 38.460 -0.091 0.000 1.194 116 Y HN 0.875 nan 8.280 nan 0.000 0.438 117 K N 4.736 124.770 120.400 -0.611 0.000 3.077 117 K HA -0.236 4.084 4.320 0.000 0.000 0.264 117 K C 0.885 177.361 176.600 -0.207 0.000 1.008 117 K CA 1.111 57.111 56.287 -0.479 0.000 0.740 117 K CB -1.579 30.538 32.500 -0.638 0.000 1.273 117 K HN 1.428 nan 8.250 nan 0.000 0.477 118 G N -0.788 107.930 108.800 -0.136 0.000 2.184 118 G HA2 -0.373 3.587 3.960 0.000 0.000 0.264 118 G HA3 -0.373 3.587 3.960 0.000 0.000 0.264 118 G C -0.114 174.760 174.900 -0.043 0.000 0.975 118 G CA 0.723 45.779 45.100 -0.075 0.000 0.642 118 G HN 0.437 nan 8.290 nan 0.000 0.536 119 K N 0.928 121.311 120.400 -0.028 0.000 2.185 119 K HA 0.718 5.038 4.320 0.000 0.000 0.269 119 K C 0.780 177.387 176.600 0.012 0.000 0.987 119 K CA 0.327 56.617 56.287 0.004 0.000 0.865 119 K CB 1.114 33.632 32.500 0.031 0.000 1.090 119 K HN 1.279 nan 8.250 nan 0.000 0.450 120 S N 3.510 119.212 115.700 0.004 0.000 2.576 120 S HA 0.511 4.981 4.470 0.000 0.000 0.276 120 S C 0.303 174.906 174.600 0.004 0.000 1.339 120 S CA -0.658 57.539 58.200 -0.005 0.000 1.039 120 S CB -0.021 63.175 63.200 -0.007 0.000 0.902 120 S HN 0.633 nan 8.310 nan 0.000 0.516 121 I N 1.796 122.352 120.570 -0.023 0.000 2.466 121 I HA 0.424 4.594 4.170 0.000 0.000 0.289 121 I C -0.961 175.125 176.117 -0.053 0.000 1.026 121 I CA -0.251 61.034 61.300 -0.024 0.000 1.078 121 I CB 1.974 39.937 38.000 -0.062 0.000 1.249 121 I HN 0.665 nan 8.210 nan 0.000 0.429 122 D N 5.115 125.507 120.400 -0.014 0.000 2.411 122 D HA 0.379 5.019 4.640 0.000 0.000 0.239 122 D C -1.057 175.305 176.300 0.102 0.000 1.307 122 D CA -0.062 53.939 54.000 0.002 0.000 0.930 122 D CB 1.053 41.881 40.800 0.045 0.000 1.395 122 D HN 0.583 nan 8.370 nan 0.000 0.536 128 T N 4.876 119.452 114.554 0.036 0.000 2.770 128 T HA 0.520 4.870 4.350 0.000 0.000 0.283 128 T C -0.291 174.394 174.700 -0.025 0.000 0.988 128 T CA -0.451 61.664 62.100 0.026 0.000 0.957 128 T CB 0.436 69.328 68.868 0.040 0.000 0.930 128 T HN 0.290 nan 8.240 nan 0.000 0.443 129 L N 2.953 124.175 121.223 -0.001 0.000 2.346 129 L HA 0.717 5.057 4.340 0.000 0.000 0.276 129 L C -0.533 176.333 176.870 -0.005 0.000 1.006 129 L CA -1.296 53.512 54.840 -0.054 0.000 0.817 129 L CB 1.950 43.985 42.059 -0.040 0.000 1.272 129 L HN 0.307 nan 8.230 nan 0.000 0.421 130 V N 3.989 123.901 119.914 -0.004 0.000 2.435 130 V HA 0.493 4.613 4.120 0.000 0.000 0.290 130 V C -0.227 175.876 176.094 0.015 0.000 1.030 130 V CA -0.448 61.868 62.300 0.026 0.000 0.881 130 V CB 1.826 33.677 31.823 0.046 0.000 0.983 130 V HN 0.434 nan 8.190 nan 0.000 0.445 131 L N 5.878 127.143 121.223 0.070 0.000 2.362 131 L HA 0.654 4.994 4.340 0.000 0.000 0.271 131 L C -0.711 176.346 176.870 0.310 0.000 1.002 131 L CA -0.319 54.618 54.840 0.162 0.000 0.818 131 L CB 2.054 44.220 42.059 0.178 0.000 1.298 131 L HN 0.336 nan 8.230 nan 0.000 0.420 132 I N 2.077 122.792 120.570 0.243 0.000 2.466 132 I HA 0.273 4.443 4.170 0.000 0.000 0.289 132 I C -0.034 175.987 176.117 -0.160 0.000 1.026 132 I CA -0.756 60.590 61.300 0.077 0.000 1.078 132 I CB 1.846 39.842 38.000 -0.006 0.000 1.249 132 I HN 0.615 nan 8.210 nan 0.000 0.429 133 K N 6.096 126.127 120.400 -0.616 0.000 2.402 133 K HA 0.085 4.405 4.320 0.000 0.000 0.285 133 K C 0.107 176.439 176.600 -0.446 0.000 1.054 133 K CA -0.342 55.374 56.287 -0.952 0.000 1.001 133 K CB 0.627 32.350 32.500 -1.296 0.000 0.946 133 K HN 0.429 nan 8.250 nan 0.000 0.473 134 Q N 2.027 121.628 119.800 -0.331 0.000 2.471 134 Q HA 0.046 4.386 4.340 0.000 0.000 0.223 134 Q C 1.246 177.137 176.000 -0.181 0.000 1.045 134 Q CA 0.409 56.095 55.803 -0.195 0.000 0.956 134 Q CB 0.613 29.271 28.738 -0.134 0.000 1.249 134 Q HN 0.785 nan 8.270 nan 0.000 0.549 135 A N 1.419 124.165 122.820 -0.123 0.000 1.958 135 A HA -0.232 4.088 4.320 0.000 0.000 0.221 135 A C 1.091 178.615 177.584 -0.100 0.000 1.178 135 A CA 2.286 54.262 52.037 -0.101 0.000 0.642 135 A CB -0.495 18.462 19.000 -0.071 0.000 0.816 135 A HN 0.779 nan 8.150 nan 0.000 0.453 136 D N -2.973 117.369 120.400 -0.098 0.000 2.328 136 D HA 0.328 4.968 4.640 0.000 0.000 0.221 136 D C 1.138 177.377 176.300 -0.102 0.000 1.072 136 D CA 0.941 54.892 54.000 -0.081 0.000 0.850 136 D CB -0.386 40.380 40.800 -0.056 0.000 0.922 136 D HN 0.796 nan 8.370 nan 0.000 0.516 137 G N 0.694 109.395 108.800 -0.165 0.000 2.234 137 G HA2 -0.333 3.627 3.960 0.000 0.000 0.235 137 G HA3 -0.333 3.627 3.960 0.000 0.000 0.235 137 G C 0.377 175.106 174.900 -0.285 0.000 0.997 137 G CA -0.016 44.948 45.100 -0.226 0.000 0.623 137 G HN 0.627 nan 8.290 nan 0.000 0.514 138 R N 0.119 120.513 120.500 -0.178 0.000 2.489 138 R HA 0.337 4.678 4.340 0.000 0.000 0.287 138 R C -0.224 175.977 176.300 -0.166 0.000 1.053 138 R CA -0.489 55.553 56.100 -0.096 0.000 1.036 138 R CB 0.107 30.391 30.300 -0.026 0.000 0.966 138 R HN 0.248 nan 8.270 nan 0.000 0.432 139 W N 4.647 125.934 121.300 -0.023 0.000 2.287 139 W HA 0.282 4.942 4.660 0.000 0.000 0.313 139 W C 0.136 176.627 176.519 -0.046 0.000 1.267 139 W CA -0.114 57.212 57.345 -0.033 0.000 1.201 139 W CB 0.853 30.296 29.460 -0.030 0.000 1.196 139 W HN 0.289 nan 8.180 nan 0.000 0.536 140 K N 3.676 124.170 120.400 0.156 0.000 2.422 140 K HA 0.459 4.779 4.320 0.000 0.000 0.251 140 K C -0.785 175.822 176.600 0.012 0.000 0.933 140 K CA -1.131 55.184 56.287 0.046 0.000 0.798 140 K CB 2.363 34.857 32.500 -0.010 0.000 1.238 140 K HN 0.305 nan 8.250 nan 0.000 0.428 141 I N 2.332 122.846 120.570 -0.093 0.000 2.533 141 I HA -0.041 4.129 4.170 0.000 0.000 0.284 141 I C 1.452 177.478 176.117 -0.152 0.000 1.109 141 I CA 0.415 61.613 61.300 -0.170 0.000 1.412 141 I CB 0.832 38.594 38.000 -0.396 0.000 1.396 141 I HN 0.820 nan 8.210 nan 0.000 0.543 142 T N 0.635 115.130 114.554 -0.099 0.000 2.971 142 T HA 0.120 4.470 4.350 0.000 0.000 0.252 142 T C 0.164 174.831 174.700 -0.055 0.000 1.022 142 T CA -0.007 62.048 62.100 -0.074 0.000 0.980 142 T CB -0.020 68.826 68.868 -0.037 0.000 1.044 142 T HN 0.626 nan 8.240 nan 0.000 0.501 143 H N -0.042 118.903 119.070 -0.210 0.000 2.954 143 H HA 0.683 5.239 4.556 0.000 0.000 0.361 143 H C -2.039 173.107 175.328 -0.303 0.000 1.122 143 H CA -0.686 55.201 56.048 -0.268 0.000 1.217 143 H CB 2.165 31.773 29.762 -0.257 0.000 1.776 143 H HN 0.059 nan 8.280 nan 0.000 0.533 144 V N 4.999 124.319 119.914 -0.990 0.000 2.638 144 V HA 0.283 4.403 4.120 0.000 0.000 0.306 144 V C -0.883 174.630 176.094 -0.968 0.000 1.052 144 V CA -0.655 61.095 62.300 -0.916 0.000 0.885 144 V CB 1.655 32.859 31.823 -1.032 0.000 0.999 144 V HN 0.941 nan 8.190 nan 0.000 0.424 145 H N 4.186 122.831 119.070 -0.710 0.000 2.906 145 H HA 0.433 4.989 4.556 0.000 0.000 0.324 145 H C -1.676 173.587 175.328 -0.109 0.000 0.973 145 H CA -0.610 55.265 56.048 -0.289 0.000 1.321 145 H CB 0.970 30.695 29.762 -0.062 0.000 1.535 145 H HN 0.581 nan 8.280 nan 0.000 0.518 146 W N 3.773 125.254 121.300 0.301 0.000 2.606 146 W HA 0.415 5.075 4.660 0.000 0.000 0.332 146 W C -0.327 176.293 176.519 0.168 0.000 1.052 146 W CA -0.681 56.757 57.345 0.156 0.000 1.223 146 W CB 1.825 31.339 29.460 0.091 0.000 1.383 146 W HN 0.659 nan 8.180 nan 0.000 0.524 147 S N 0.000 115.883 115.700 0.305 0.000 2.498 147 S HA 0.000 4.470 4.470 0.000 0.000 0.327 147 S CA 0.000 58.300 58.200 0.167 0.000 1.107 147 S CB 0.000 63.267 63.200 0.112 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517