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 3bz2_1_U DATA FIRST_RESID 38 DATA SEQUENCE ELVNVVDEKL GTAYGEKIDL NNTNIAAFIQ YRGLYPTLAK LIVKNAPYES DATA SEQUENCE VEDVLNIPGL TERQKQILRE NLEHFTVTEV ETALVEGGDR YNNGLYK 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 38 E HA 0.000 nan 4.350 nan 0.000 0.291 38 E C 0.000 176.598 176.600 -0.003 0.000 1.382 38 E CA 0.000 56.398 56.400 -0.002 0.000 0.976 38 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 39 L N 2.246 123.467 121.223 -0.003 0.000 2.319 39 L HA 0.536 4.876 4.340 0.001 0.000 0.280 39 L C -0.062 176.806 176.870 -0.004 0.000 1.099 39 L CA -0.597 54.240 54.840 -0.004 0.000 0.828 39 L CB 0.741 42.798 42.059 -0.003 0.000 1.150 39 L HN 0.382 nan 8.230 nan 0.000 0.442 40 V N -0.193 119.718 119.914 -0.005 0.000 3.012 40 V HA 0.416 4.536 4.120 0.001 0.000 0.307 40 V C -0.535 175.555 176.094 -0.007 0.000 1.166 40 V CA -0.930 61.367 62.300 -0.005 0.000 0.974 40 V CB 2.021 33.840 31.823 -0.005 0.000 1.040 40 V HN 0.747 nan 8.190 nan 0.000 0.428 41 N N 2.790 121.486 118.700 -0.006 0.000 2.663 41 N HA 0.099 4.839 4.740 0.001 0.000 0.250 41 N C 1.415 176.918 175.510 -0.012 0.000 1.129 41 N CA 0.559 53.605 53.050 -0.007 0.000 0.995 41 N CB 1.389 39.874 38.487 -0.002 0.000 1.324 41 N HN 1.155 nan 8.380 nan 0.000 0.512 42 V N 2.370 122.271 119.914 -0.021 0.000 2.353 42 V HA -0.311 3.809 4.120 0.001 0.000 0.260 42 V C 1.720 177.786 176.094 -0.045 0.000 1.091 42 V CA 1.957 64.236 62.300 -0.035 0.000 1.088 42 V CB -0.943 30.853 31.823 -0.046 0.000 0.672 42 V HN 0.328 nan 8.190 nan 0.000 0.455 43 V N 0.369 120.262 119.914 -0.035 0.000 2.323 43 V HA -0.163 3.958 4.120 0.001 0.000 0.244 43 V C 2.562 178.665 176.094 0.015 0.000 1.041 43 V CA 2.307 64.590 62.300 -0.028 0.000 1.025 43 V CB -0.880 30.939 31.823 -0.007 0.000 0.656 43 V HN 0.557 nan 8.190 nan 0.000 0.451 44 D N -0.420 119.990 120.400 0.017 0.000 2.263 44 D HA -0.180 4.460 4.640 0.001 0.000 0.208 44 D C 2.113 178.430 176.300 0.030 0.000 0.971 44 D CA 1.179 55.196 54.000 0.029 0.000 0.867 44 D CB 0.170 40.981 40.800 0.017 0.000 0.929 44 D HN 0.619 nan 8.370 nan 0.000 0.492 45 E N 0.591 120.800 120.200 0.015 0.000 2.170 45 E HA -0.125 4.225 4.350 0.001 0.000 0.191 45 E C 1.844 178.457 176.600 0.023 0.000 0.981 45 E CA 0.390 56.797 56.400 0.013 0.000 0.830 45 E CB 0.268 29.966 29.700 -0.002 0.000 0.775 45 E HN -0.135 nan 8.360 nan 0.000 0.470 46 K N 0.717 121.122 120.400 0.010 0.000 2.147 46 K HA -0.042 4.279 4.320 0.001 0.000 0.205 46 K C 1.756 178.464 176.600 0.181 0.000 1.049 46 K CA 0.803 57.096 56.287 0.009 0.000 0.936 46 K CB -0.167 32.217 32.500 -0.193 0.000 0.722 46 K HN 0.167 nan 8.250 nan 0.000 0.446 47 L N -0.666 120.668 121.223 0.185 0.000 2.633 47 L HA 0.022 4.362 4.340 0.001 0.000 0.235 47 L C 1.574 178.502 176.870 0.098 0.000 1.163 47 L CA 0.722 55.666 54.840 0.174 0.000 0.859 47 L CB -0.143 41.984 42.059 0.113 0.000 0.973 47 L HN 0.289 nan 8.230 nan 0.000 0.451 48 G N -1.261 107.588 108.800 0.082 0.000 3.277 48 G HA2 0.081 4.041 3.960 0.001 0.000 0.243 48 G HA3 0.081 4.041 3.960 0.001 0.000 0.243 48 G C 0.661 175.595 174.900 0.057 0.000 1.107 48 G CA 0.562 45.694 45.100 0.054 0.000 0.771 48 G HN 0.335 nan 8.290 nan 0.000 0.544 49 T N -3.683 110.921 114.554 0.083 0.000 2.735 49 T HA 0.654 5.004 4.350 0.001 0.000 0.262 49 T C 1.935 176.693 174.700 0.097 0.000 0.955 49 T CA 0.568 62.717 62.100 0.082 0.000 1.022 49 T CB 1.043 69.961 68.868 0.084 0.000 1.455 49 T HN 0.145 nan 8.240 nan 0.000 0.583 50 A N -0.210 122.670 122.820 0.100 0.000 1.883 50 A HA 0.054 4.375 4.320 0.001 0.000 0.217 50 A C 1.027 178.688 177.584 0.128 0.000 1.186 50 A CA 1.057 53.153 52.037 0.100 0.000 0.624 50 A CB -1.526 17.534 19.000 0.101 0.000 0.822 50 A HN 0.810 nan 8.150 nan 0.000 0.444 51 Y N 0.074 120.389 120.300 0.025 0.000 2.610 51 Y HA 0.306 4.856 4.550 0.000 0.000 0.332 51 Y C 1.380 177.286 175.900 0.010 0.000 1.201 51 Y CA 0.824 58.934 58.100 0.016 0.000 1.465 51 Y CB 0.340 38.805 38.460 0.007 0.000 1.283 51 Y HN 0.649 nan 8.280 nan 0.000 0.563 52 G N 3.868 112.483 108.800 -0.309 0.000 2.213 52 G HA2 -0.255 3.705 3.960 0.001 0.000 0.236 52 G HA3 -0.255 3.705 3.960 0.001 0.000 0.236 52 G C 0.616 175.461 174.900 -0.092 0.000 0.991 52 G CA 0.472 45.466 45.100 -0.176 0.000 0.629 52 G HN 0.650 nan 8.290 nan 0.000 0.517 53 E N -0.725 119.441 120.200 -0.056 0.000 2.505 53 E HA 0.229 4.580 4.350 0.001 0.000 0.212 53 E C 0.643 177.248 176.600 0.007 0.000 0.825 53 E CA 0.221 56.614 56.400 -0.013 0.000 1.333 53 E CB 0.955 30.666 29.700 0.018 0.000 1.319 53 E HN 0.394 nan 8.360 nan 0.000 0.658 54 K N 0.726 121.131 120.400 0.009 0.000 2.533 54 K HA 0.445 4.765 4.320 0.001 0.000 0.272 54 K C -0.834 175.795 176.600 0.048 0.000 0.985 54 K CA -0.788 55.541 56.287 0.071 0.000 0.876 54 K CB 2.290 34.863 32.500 0.122 0.000 1.452 54 K HN -0.120 nan 8.250 nan 0.000 0.439 55 I N 2.199 122.851 120.570 0.136 0.000 2.578 55 I HA -0.074 4.096 4.170 0.001 0.000 0.286 55 I C 0.169 176.344 176.117 0.096 0.000 1.126 55 I CA 0.288 61.620 61.300 0.054 0.000 1.380 55 I CB -0.083 37.994 38.000 0.129 0.000 1.408 55 I HN 0.373 nan 8.210 nan 0.000 0.532 56 D N 7.401 127.838 120.400 0.061 0.000 2.336 56 D HA 0.103 4.743 4.640 0.001 0.000 0.249 56 D C 1.053 177.424 176.300 0.119 0.000 1.213 56 D CA -0.077 54.018 54.000 0.158 0.000 0.870 56 D CB 1.145 42.152 40.800 0.345 0.000 1.076 56 D HN 0.449 nan 8.370 nan 0.000 0.483 57 L N 3.335 124.626 121.223 0.113 0.000 2.353 57 L HA -0.127 4.213 4.340 0.001 0.000 0.220 57 L C 1.384 178.396 176.870 0.237 0.000 1.133 57 L CA 0.608 55.537 54.840 0.149 0.000 0.798 57 L CB -0.156 41.928 42.059 0.043 0.000 0.922 57 L HN 0.331 nan 8.230 nan 0.000 0.445 58 N N -1.120 117.684 118.700 0.173 0.000 2.220 58 N HA 0.030 4.770 4.740 0.001 0.000 0.195 58 N C 0.912 176.454 175.510 0.053 0.000 1.123 58 N CA 0.291 53.406 53.050 0.107 0.000 0.874 58 N CB 0.457 38.989 38.487 0.075 0.000 0.995 58 N HN 0.397 nan 8.380 nan 0.000 0.498 59 N N -0.370 118.379 118.700 0.082 0.000 2.765 59 N HA 0.015 4.755 4.740 0.001 0.000 0.256 59 N C -0.135 175.451 175.510 0.127 0.000 0.985 59 N CA 0.324 53.402 53.050 0.046 0.000 0.980 59 N CB -0.055 38.382 38.487 -0.085 0.000 1.701 59 N HN -0.148 nan 8.380 nan 0.000 0.683 60 T N 3.258 117.967 114.554 0.258 0.000 2.872 60 T HA -0.104 4.246 4.350 0.001 0.000 0.292 60 T C 0.522 175.222 174.700 0.000 0.000 1.036 60 T CA 0.438 62.626 62.100 0.145 0.000 1.136 60 T CB -0.075 68.760 68.868 -0.055 0.000 1.052 60 T HN 0.205 nan 8.240 nan 0.000 0.512 61 N N 2.871 121.558 118.700 -0.022 0.000 2.479 61 N HA 0.003 4.744 4.740 0.001 0.000 0.257 61 N C 1.431 176.915 175.510 -0.044 0.000 1.232 61 N CA -0.252 52.770 53.050 -0.046 0.000 0.920 61 N CB 0.402 38.866 38.487 -0.037 0.000 1.105 61 N HN 0.722 nan 8.380 nan 0.000 0.444 62 I N 3.165 123.759 120.570 0.041 0.000 2.185 62 I HA -0.364 3.806 4.170 0.001 0.000 0.246 62 I C 2.018 178.327 176.117 0.319 0.000 1.088 62 I CA 1.935 63.391 61.300 0.260 0.000 1.347 62 I CB -0.218 37.926 38.000 0.240 0.000 1.041 62 I HN 0.763 nan 8.210 nan 0.000 0.415 63 A N 0.417 123.338 122.820 0.169 0.000 2.131 63 A HA -0.156 4.164 4.320 0.001 0.000 0.220 63 A C 2.385 179.948 177.584 -0.037 0.000 1.158 63 A CA 1.530 53.614 52.037 0.079 0.000 0.665 63 A CB -0.840 18.156 19.000 -0.008 0.000 0.795 63 A HN 0.610 nan 8.150 nan 0.000 0.460 64 A N -1.015 121.728 122.820 -0.129 0.000 2.019 64 A HA -0.004 4.317 4.320 0.001 0.000 0.219 64 A C 1.625 179.073 177.584 -0.227 0.000 1.164 64 A CA 1.248 53.129 52.037 -0.260 0.000 0.644 64 A CB -0.715 18.046 19.000 -0.399 0.000 0.805 64 A HN 0.485 nan 8.150 nan 0.000 0.449 65 F N -0.409 119.604 119.950 0.105 0.000 2.699 65 F HA 0.109 4.636 4.527 0.000 0.000 0.298 65 F C 1.577 177.454 175.800 0.128 0.000 1.154 65 F CA 0.253 58.368 58.000 0.193 0.000 1.457 65 F CB -0.375 38.779 39.000 0.256 0.000 1.106 65 F HN 0.137 nan 8.300 nan 0.000 0.585 66 I N 0.442 121.067 120.570 0.091 0.000 3.444 66 I HA -0.144 4.026 4.170 0.001 0.000 0.287 66 I C 1.797 177.835 176.117 -0.131 0.000 1.302 66 I CA 0.523 61.777 61.300 -0.077 0.000 1.368 66 I CB -0.430 37.362 38.000 -0.346 0.000 1.048 66 I HN 0.276 nan 8.210 nan 0.000 0.487 67 Q N -0.170 119.484 119.800 -0.244 0.000 2.280 67 Q HA 0.090 4.431 4.340 0.001 0.000 0.201 67 Q C -0.705 174.872 176.000 -0.705 0.000 0.890 67 Q CA 0.139 55.645 55.803 -0.494 0.000 0.947 67 Q CB 0.276 28.615 28.738 -0.666 0.000 1.081 67 Q HN 0.285 nan 8.270 nan 0.000 0.502 68 Y N 0.412 120.732 120.300 0.034 0.000 2.512 68 Y HA 0.390 4.941 4.550 0.001 0.000 0.348 68 Y C -0.294 175.657 175.900 0.084 0.000 0.990 68 Y CA -1.823 56.302 58.100 0.040 0.000 1.033 68 Y CB 1.429 39.935 38.460 0.076 0.000 1.259 68 Y HN -0.042 nan 8.280 nan 0.000 0.461 69 R N 0.935 121.580 120.500 0.241 0.000 2.502 69 R HA 0.292 4.632 4.340 0.001 0.000 0.292 69 R C 0.994 177.390 176.300 0.160 0.000 0.998 69 R CA 1.399 57.594 56.100 0.158 0.000 1.056 69 R CB -0.254 30.117 30.300 0.117 0.000 0.939 69 R HN 1.052 nan 8.270 nan 0.000 0.411 70 G N 3.870 112.754 108.800 0.140 0.000 2.258 70 G HA2 -0.265 3.695 3.960 0.001 0.000 0.274 70 G HA3 -0.265 3.695 3.960 0.001 0.000 0.274 70 G C 0.396 175.380 174.900 0.139 0.000 1.021 70 G CA 0.533 45.708 45.100 0.125 0.000 0.798 70 G HN 0.622 nan 8.290 nan 0.000 0.507 71 L N -2.297 119.048 121.223 0.202 0.000 2.500 71 L HA 0.208 4.548 4.340 0.001 0.000 0.219 71 L C 2.274 179.244 176.870 0.167 0.000 1.057 71 L CA 0.193 55.146 54.840 0.189 0.000 0.854 71 L CB -0.425 41.831 42.059 0.329 0.000 1.078 71 L HN 0.283 nan 8.230 nan 0.000 0.480 72 Y N 2.375 122.747 120.300 0.120 0.000 2.062 72 Y HA -0.249 4.301 4.550 0.000 0.000 0.190 72 Y C -0.569 175.367 175.900 0.060 0.000 0.914 72 Y CA 1.509 59.677 58.100 0.114 0.000 0.887 72 Y CB -1.784 36.746 38.460 0.117 0.000 0.893 72 Y HN -0.045 nan 8.280 nan 0.000 0.581 73 P HA -0.260 nan 4.420 nan 0.000 0.208 73 P C 1.665 178.787 177.300 -0.296 0.000 0.999 73 P CA 3.496 66.269 63.100 -0.545 0.000 0.988 73 P CB -0.546 31.025 31.700 -0.216 0.000 0.745 74 T N -0.321 114.142 114.554 -0.152 0.000 2.622 74 T HA -0.147 4.203 4.350 0.001 0.000 0.266 74 T C 1.915 176.545 174.700 -0.115 0.000 1.047 74 T CA 1.404 63.440 62.100 -0.106 0.000 1.159 74 T CB -1.116 67.717 68.868 -0.059 0.000 0.863 74 T HN 0.016 nan 8.240 nan 0.000 0.422 75 L N 0.664 121.815 121.223 -0.118 0.000 2.027 75 L HA -0.057 4.283 4.340 0.001 0.000 0.206 75 L C 3.119 179.811 176.870 -0.297 0.000 1.074 75 L CA 1.194 55.937 54.840 -0.162 0.000 0.745 75 L CB -0.730 41.253 42.059 -0.126 0.000 0.898 75 L HN 0.277 nan 8.230 nan 0.000 0.433 76 A N 0.126 122.719 122.820 -0.378 0.000 1.940 76 A HA -0.287 4.033 4.320 0.001 0.000 0.219 76 A C 2.364 179.797 177.584 -0.251 0.000 1.176 76 A CA 2.173 53.856 52.037 -0.591 0.000 0.631 76 A CB -0.477 18.400 19.000 -0.205 0.000 0.814 76 A HN 0.375 nan 8.150 nan 0.000 0.446 77 K N -0.331 119.987 120.400 -0.136 0.000 2.026 77 K HA -0.066 4.254 4.320 0.001 0.000 0.208 77 K C 1.911 178.507 176.600 -0.007 0.000 1.048 77 K CA 1.388 57.668 56.287 -0.012 0.000 0.929 77 K CB -0.335 32.146 32.500 -0.032 0.000 0.713 77 K HN 0.450 nan 8.250 nan 0.000 0.439 78 L N 0.994 122.181 121.223 -0.061 0.000 1.989 78 L HA -0.223 4.117 4.340 0.001 0.000 0.211 78 L C 2.477 179.343 176.870 -0.007 0.000 1.071 78 L CA 1.375 56.197 54.840 -0.030 0.000 0.749 78 L CB -0.439 41.590 42.059 -0.050 0.000 0.890 78 L HN 0.265 nan 8.230 nan 0.000 0.431 79 I N -0.931 119.577 120.570 -0.103 0.000 2.091 79 I HA -0.317 3.853 4.170 0.001 0.000 0.239 79 I C 2.472 178.663 176.117 0.123 0.000 1.061 79 I CA 1.446 62.713 61.300 -0.055 0.000 1.317 79 I CB -0.482 37.298 38.000 -0.368 0.000 1.031 79 I HN 0.038 nan 8.210 nan 0.000 0.401 80 V N 0.937 120.888 119.914 0.061 0.000 2.261 80 V HA -0.289 3.832 4.120 0.001 0.000 0.246 80 V C 2.523 178.678 176.094 0.102 0.000 1.047 80 V CA 2.119 64.474 62.300 0.090 0.000 1.015 80 V CB -0.713 31.121 31.823 0.018 0.000 0.642 80 V HN 0.368 nan 8.190 nan 0.000 0.446 81 K N 1.127 121.610 120.400 0.138 0.000 2.152 81 K HA -0.146 4.174 4.320 0.001 0.000 0.206 81 K C 1.172 177.812 176.600 0.067 0.000 1.048 81 K CA 1.337 57.706 56.287 0.137 0.000 0.933 81 K CB -0.465 32.098 32.500 0.104 0.000 0.721 81 K HN 0.420 nan 8.250 nan 0.000 0.447 82 N N 1.353 120.092 118.700 0.065 0.000 3.303 82 N HA 0.145 4.885 4.740 0.001 0.000 0.304 82 N C -0.313 175.089 175.510 -0.180 0.000 1.302 82 N CA 0.675 53.734 53.050 0.015 0.000 1.213 82 N CB -0.110 38.445 38.487 0.113 0.000 1.481 82 N HN 0.409 nan 8.380 nan 0.000 0.546 83 A N 1.967 124.692 122.820 -0.159 0.000 5.950 83 A HA -0.218 4.102 4.320 0.001 0.000 0.436 83 A C -2.026 175.268 177.584 -0.483 0.000 1.782 83 A CA 0.146 52.040 52.037 -0.238 0.000 1.282 83 A CB -1.881 17.002 19.000 -0.194 0.000 1.369 83 A HN 0.374 nan 8.150 nan 0.000 0.534 84 P HA 0.569 nan 4.420 nan 0.000 0.278 84 P C -1.117 175.771 177.300 -0.686 0.000 1.266 84 P CA 0.174 63.026 63.100 -0.413 0.000 0.807 84 P CB 0.414 32.014 31.700 -0.166 0.000 1.094 85 Y N -1.521 118.781 120.300 0.004 0.000 2.499 85 Y HA 0.286 4.837 4.550 0.000 0.000 0.347 85 Y C 1.631 177.538 175.900 0.012 0.000 0.987 85 Y CA -0.471 57.633 58.100 0.006 0.000 1.044 85 Y CB 1.909 40.372 38.460 0.005 0.000 1.245 85 Y HN 0.393 nan 8.280 nan 0.000 0.461 86 E N 0.898 121.190 120.200 0.153 0.000 2.442 86 E HA 0.098 4.449 4.350 0.001 0.000 0.195 86 E C -0.533 176.125 176.600 0.096 0.000 1.030 86 E CA 0.398 56.853 56.400 0.092 0.000 0.869 86 E CB 0.448 30.185 29.700 0.061 0.000 0.857 86 E HN 0.566 nan 8.360 nan 0.000 0.505 87 S N -2.315 113.459 115.700 0.124 0.000 2.543 87 S HA 0.129 4.599 4.470 0.001 0.000 0.274 87 S C 0.564 175.214 174.600 0.084 0.000 1.149 87 S CA -0.744 57.510 58.200 0.090 0.000 0.866 87 S CB 1.417 64.656 63.200 0.064 0.000 1.111 87 S HN -0.136 nan 8.310 nan 0.000 0.457 88 V N 1.861 121.816 119.914 0.069 0.000 2.278 88 V HA -0.243 3.878 4.120 0.001 0.000 0.251 88 V C 2.474 178.570 176.094 0.002 0.000 1.062 88 V CA 2.841 65.170 62.300 0.049 0.000 1.038 88 V CB -1.113 30.775 31.823 0.108 0.000 0.646 88 V HN 0.982 nan 8.190 nan 0.000 0.447 89 E N -0.166 120.048 120.200 0.022 0.000 2.160 89 E HA -0.217 4.133 4.350 0.001 0.000 0.195 89 E C 1.816 178.414 176.600 -0.004 0.000 0.991 89 E CA 1.291 57.697 56.400 0.010 0.000 0.810 89 E CB -0.502 29.209 29.700 0.019 0.000 0.742 89 E HN 0.607 nan 8.360 nan 0.000 0.466 90 D N -0.055 120.360 120.400 0.025 0.000 2.357 90 D HA -0.135 4.505 4.640 0.001 0.000 0.216 90 D C 1.755 178.063 176.300 0.014 0.000 0.973 90 D CA 0.466 54.515 54.000 0.081 0.000 0.912 90 D CB -0.057 40.872 40.800 0.215 0.000 0.900 90 D HN 0.094 nan 8.370 nan 0.000 0.501 91 V N 0.413 120.198 119.914 -0.216 0.000 2.453 91 V HA -0.146 3.975 4.120 0.001 0.000 0.247 91 V C 2.238 178.253 176.094 -0.132 0.000 1.048 91 V CA 0.860 62.922 62.300 -0.396 0.000 1.049 91 V CB -0.173 31.335 31.823 -0.526 0.000 0.672 91 V HN 0.165 nan 8.190 nan 0.000 0.457 92 L N 0.814 121.999 121.223 -0.063 0.000 2.447 92 L HA -0.110 4.230 4.340 0.001 0.000 0.225 92 L C 1.696 178.565 176.870 -0.001 0.000 1.148 92 L CA 1.079 55.907 54.840 -0.020 0.000 0.808 92 L CB -0.630 41.426 42.059 -0.004 0.000 0.928 92 L HN 0.434 nan 8.230 nan 0.000 0.448 93 N N 0.044 118.754 118.700 0.015 0.000 2.336 93 N HA 0.175 4.916 4.740 0.001 0.000 0.189 93 N C 0.506 176.047 175.510 0.052 0.000 1.113 93 N CA 0.131 53.204 53.050 0.038 0.000 0.858 93 N CB 0.389 38.909 38.487 0.055 0.000 0.970 93 N HN 0.285 nan 8.380 nan 0.000 0.471 94 I N 4.019 124.620 120.570 0.052 0.000 2.662 94 I HA -0.003 4.168 4.170 0.001 0.000 0.285 94 I C -1.706 174.430 176.117 0.032 0.000 1.161 94 I CA -1.119 60.218 61.300 0.061 0.000 1.415 94 I CB 0.199 38.230 38.000 0.052 0.000 1.385 94 I HN -0.202 nan 8.210 nan 0.000 0.552 95 P HA -0.044 nan 4.420 nan 0.000 0.261 95 P C 0.770 178.077 177.300 0.011 0.000 1.183 95 P CA 0.825 63.936 63.100 0.018 0.000 0.761 95 P CB 0.851 32.561 31.700 0.017 0.000 0.785 96 G N 2.893 111.698 108.800 0.007 0.000 2.279 96 G HA2 -0.238 3.722 3.960 0.001 0.000 0.223 96 G HA3 -0.238 3.722 3.960 0.001 0.000 0.223 96 G C 0.232 175.132 174.900 0.000 0.000 1.015 96 G CA -0.210 44.891 45.100 0.003 0.000 0.621 96 G HN 0.518 nan 8.290 nan 0.000 0.506 97 L N 3.144 124.367 121.223 0.000 0.000 2.776 97 L HA 0.147 4.488 4.340 0.001 0.000 0.283 97 L C 1.801 178.670 176.870 -0.002 0.000 1.194 97 L CA 0.887 55.724 54.840 -0.003 0.000 0.947 97 L CB -0.264 41.792 42.059 -0.004 0.000 1.255 97 L HN 0.617 nan 8.230 nan 0.000 0.481 98 T N -0.982 113.571 114.554 -0.002 0.000 2.855 98 T HA -0.014 4.337 4.350 0.001 0.000 0.314 98 T C 1.023 175.723 174.700 0.001 0.000 1.077 98 T CA -0.575 61.525 62.100 -0.000 0.000 1.095 98 T CB 1.240 70.107 68.868 -0.000 0.000 0.987 98 T HN 0.610 nan 8.240 nan 0.000 0.546 99 E N 0.294 120.495 120.200 0.002 0.000 2.160 99 E HA -0.143 4.208 4.350 0.001 0.000 0.195 99 E C 2.161 178.762 176.600 0.003 0.000 0.991 99 E CA 1.106 57.507 56.400 0.002 0.000 0.810 99 E CB -0.209 29.492 29.700 0.002 0.000 0.742 99 E HN 0.673 nan 8.360 nan 0.000 0.466 100 R N 0.427 120.930 120.500 0.004 0.000 2.073 100 R HA -0.002 4.338 4.340 0.001 0.000 0.229 100 R C 2.067 178.372 176.300 0.008 0.000 1.120 100 R CA 1.783 57.887 56.100 0.006 0.000 0.967 100 R CB -0.432 29.872 30.300 0.008 0.000 0.862 100 R HN 0.257 nan 8.270 nan 0.000 0.436 101 Q N 0.182 119.986 119.800 0.006 0.000 2.050 101 Q HA -0.146 4.194 4.340 0.001 0.000 0.202 101 Q C 1.990 177.995 176.000 0.008 0.000 0.980 101 Q CA 1.967 57.773 55.803 0.006 0.000 0.840 101 Q CB -0.135 28.601 28.738 -0.003 0.000 0.898 101 Q HN 0.303 nan 8.270 nan 0.000 0.424 102 K N 0.313 120.715 120.400 0.004 0.000 2.152 102 K HA -0.238 4.083 4.320 0.001 0.000 0.206 102 K C 2.133 178.737 176.600 0.006 0.000 1.048 102 K CA 1.326 57.616 56.287 0.004 0.000 0.933 102 K CB -0.021 32.480 32.500 0.002 0.000 0.721 102 K HN 0.073 nan 8.250 nan 0.000 0.447 103 Q N 1.566 121.369 119.800 0.005 0.000 1.967 103 Q HA -0.125 4.216 4.340 0.001 0.000 0.202 103 Q C 1.799 177.801 176.000 0.005 0.000 0.985 103 Q CA 1.656 57.461 55.803 0.002 0.000 0.839 103 Q CB -0.330 28.410 28.738 0.003 0.000 0.906 103 Q HN 0.285 nan 8.270 nan 0.000 0.423 104 I N 0.236 120.816 120.570 0.015 0.000 2.145 104 I HA -0.344 3.826 4.170 0.001 0.000 0.244 104 I C 2.364 178.501 176.117 0.034 0.000 1.075 104 I CA 1.355 62.671 61.300 0.027 0.000 1.332 104 I CB -0.510 37.517 38.000 0.045 0.000 1.033 104 I HN 0.245 nan 8.210 nan 0.000 0.410 105 L N 0.136 121.390 121.223 0.053 0.000 2.012 105 L HA -0.244 4.096 4.340 0.001 0.000 0.210 105 L C 2.858 179.757 176.870 0.049 0.000 1.073 105 L CA 1.544 56.446 54.840 0.102 0.000 0.748 105 L CB -0.569 41.538 42.059 0.080 0.000 0.891 105 L HN 0.167 nan 8.230 nan 0.000 0.431 106 R N -0.163 120.342 120.500 0.008 0.000 2.091 106 R HA -0.206 4.135 4.340 0.001 0.000 0.238 106 R C 2.194 178.446 176.300 -0.079 0.000 1.136 106 R CA 1.745 57.829 56.100 -0.026 0.000 0.959 106 R CB -0.331 29.956 30.300 -0.022 0.000 0.856 106 R HN 0.506 nan 8.270 nan 0.000 0.437 107 E N 0.099 120.254 120.200 -0.075 0.000 2.077 107 E HA -0.140 4.210 4.350 0.001 0.000 0.193 107 E C 1.388 177.848 176.600 -0.234 0.000 0.989 107 E CA 0.906 57.236 56.400 -0.117 0.000 0.800 107 E CB -0.055 29.606 29.700 -0.066 0.000 0.746 107 E HN 0.349 nan 8.360 nan 0.000 0.452 108 N N 0.606 119.143 118.700 -0.271 0.000 2.398 108 N HA 0.029 4.770 4.740 0.001 0.000 0.188 108 N C 1.657 176.570 175.510 -0.994 0.000 1.122 108 N CA 0.157 52.871 53.050 -0.561 0.000 0.866 108 N CB 0.276 38.501 38.487 -0.435 0.000 0.970 108 N HN 0.181 nan 8.380 nan 0.000 0.462 109 L N 1.450 122.316 121.223 -0.596 0.000 2.137 109 L HA -0.224 4.116 4.340 0.001 0.000 0.213 109 L C 2.344 178.930 176.870 -0.474 0.000 1.085 109 L CA 1.442 56.021 54.840 -0.434 0.000 0.760 109 L CB -0.570 41.422 42.059 -0.113 0.000 0.893 109 L HN 0.336 nan 8.230 nan 0.000 0.434 110 E N -0.840 119.034 120.200 -0.543 0.000 2.333 110 E HA -0.229 4.121 4.350 0.001 0.000 0.198 110 E C 1.361 177.676 176.600 -0.475 0.000 1.007 110 E CA 1.127 57.244 56.400 -0.472 0.000 0.845 110 E CB -0.253 29.140 29.700 -0.512 0.000 0.766 110 E HN 0.618 nan 8.360 nan 0.000 0.507 111 H N -0.650 118.114 119.070 -0.510 0.000 2.551 111 H HA 0.217 4.773 4.556 0.001 0.000 0.271 111 H C -0.195 175.070 175.328 -0.105 0.000 0.984 111 H CA 0.050 55.860 56.048 -0.397 0.000 1.164 111 H CB 0.020 29.317 29.762 -0.774 0.000 1.437 111 H HN 0.097 nan 8.280 nan 0.000 0.550 112 F N 0.591 120.573 119.950 0.054 0.000 2.509 112 F HA 0.494 5.022 4.527 0.001 0.000 0.334 112 F C 1.193 177.020 175.800 0.044 0.000 1.060 112 F CA -1.084 56.956 58.000 0.068 0.000 0.997 112 F CB 1.276 40.314 39.000 0.062 0.000 1.271 112 F HN -0.095 nan 8.300 nan 0.000 0.488 113 T N -2.543 112.177 114.554 0.277 0.000 2.630 113 T HA 0.809 5.160 4.350 0.001 0.000 0.300 113 T C -1.585 173.207 174.700 0.154 0.000 1.261 113 T CA -0.813 61.388 62.100 0.169 0.000 1.060 113 T CB 1.422 70.371 68.868 0.135 0.000 1.670 113 T HN 0.546 nan 8.240 nan 0.000 0.473 114 V N 1.142 121.134 119.914 0.129 0.000 2.966 114 V HA 0.694 4.814 4.120 0.001 0.000 0.288 114 V C -0.768 175.386 176.094 0.099 0.000 1.380 114 V CA 0.064 62.438 62.300 0.125 0.000 0.966 114 V CB 2.060 33.961 31.823 0.129 0.000 1.115 114 V HN 1.601 nan 8.190 nan 0.000 0.436 115 T N 0.474 115.079 114.554 0.085 0.000 2.812 115 T HA 0.648 4.998 4.350 0.001 0.000 0.294 115 T C -0.480 174.232 174.700 0.020 0.000 1.159 115 T CA -0.904 61.225 62.100 0.049 0.000 1.008 115 T CB 1.937 70.831 68.868 0.044 0.000 1.289 115 T HN 0.577 nan 8.240 nan 0.000 0.514 116 E N 0.676 120.875 120.200 -0.001 0.000 2.481 116 E HA 0.218 4.568 4.350 0.001 0.000 0.263 116 E C -0.121 176.457 176.600 -0.037 0.000 0.992 116 E CA -0.200 56.190 56.400 -0.016 0.000 0.938 116 E CB 0.510 30.197 29.700 -0.022 0.000 0.933 116 E HN 0.400 nan 8.360 nan 0.000 0.453 117 V N 3.083 122.976 119.914 -0.034 0.000 2.540 117 V HA -0.059 4.061 4.120 0.001 0.000 0.297 117 V C 0.347 176.402 176.094 -0.064 0.000 1.024 117 V CA 0.428 62.700 62.300 -0.047 0.000 1.105 117 V CB 0.765 32.563 31.823 -0.040 0.000 0.938 117 V HN 0.604 nan 8.190 nan 0.000 0.482 118 E N 3.602 123.747 120.200 -0.093 0.000 2.133 118 E HA 0.331 4.682 4.350 0.001 0.000 0.274 118 E C 0.861 177.414 176.600 -0.079 0.000 0.930 118 E CA -0.267 56.073 56.400 -0.101 0.000 0.770 118 E CB 1.634 31.235 29.700 -0.164 0.000 1.104 118 E HN 0.695 nan 8.360 nan 0.000 0.403 119 T N 3.395 117.915 114.554 -0.057 0.000 2.652 119 T HA -0.200 4.151 4.350 0.001 0.000 0.267 119 T C 1.725 176.401 174.700 -0.040 0.000 1.039 119 T CA 1.712 63.788 62.100 -0.040 0.000 1.153 119 T CB -0.404 68.446 68.868 -0.030 0.000 0.863 119 T HN 0.599 nan 8.240 nan 0.000 0.428 120 A N 0.963 123.756 122.820 -0.045 0.000 2.042 120 A HA -0.040 4.281 4.320 0.001 0.000 0.222 120 A C 2.199 179.758 177.584 -0.042 0.000 1.167 120 A CA 1.307 53.321 52.037 -0.039 0.000 0.649 120 A CB -0.808 18.167 19.000 -0.042 0.000 0.809 120 A HN 0.540 nan 8.150 nan 0.000 0.457 121 L N -1.559 119.626 121.223 -0.064 0.000 2.554 121 L HA 0.066 4.407 4.340 0.001 0.000 0.225 121 L C 1.608 178.452 176.870 -0.044 0.000 1.104 121 L CA 0.121 54.925 54.840 -0.061 0.000 0.866 121 L CB 0.455 42.441 42.059 -0.122 0.000 1.047 121 L HN 0.234 nan 8.230 nan 0.000 0.468 122 V N -1.879 118.011 119.914 -0.040 0.000 3.455 122 V HA 0.064 4.184 4.120 0.001 0.000 0.250 122 V C 1.067 177.157 176.094 -0.006 0.000 1.230 122 V CA 0.101 62.384 62.300 -0.029 0.000 1.105 122 V CB 0.621 32.424 31.823 -0.033 0.000 0.850 122 V HN 0.171 nan 8.190 nan 0.000 0.461 123 E N 0.914 121.111 120.200 -0.006 0.000 2.455 123 E HA 0.263 4.614 4.350 0.001 0.000 0.259 123 E C 1.473 178.085 176.600 0.021 0.000 1.245 123 E CA 1.043 57.448 56.400 0.007 0.000 1.013 123 E CB -0.102 29.598 29.700 0.000 0.000 0.978 123 E HN 0.373 nan 8.360 nan 0.000 0.479 124 G N 0.406 109.224 108.800 0.029 0.000 2.200 124 G HA2 -0.290 3.670 3.960 0.001 0.000 0.268 124 G HA3 -0.290 3.670 3.960 0.001 0.000 0.268 124 G C 1.025 175.966 174.900 0.068 0.000 0.986 124 G CA 1.017 46.141 45.100 0.040 0.000 0.677 124 G HN 1.558 nan 8.290 nan 0.000 0.532 125 G N -0.711 108.145 108.800 0.093 0.000 2.168 125 G HA2 -0.297 3.663 3.960 0.001 0.000 0.257 125 G HA3 -0.297 3.663 3.960 0.001 0.000 0.257 125 G C 0.665 175.658 174.900 0.155 0.000 0.997 125 G CA 1.061 46.272 45.100 0.185 0.000 0.708 125 G HN 0.666 nan 8.290 nan 0.000 0.520 126 D N -0.454 119.983 120.400 0.063 0.000 2.354 126 D HA -0.030 4.610 4.640 0.001 0.000 0.216 126 D C 2.387 178.677 176.300 -0.016 0.000 0.970 126 D CA 0.715 54.730 54.000 0.025 0.000 0.905 126 D CB -0.054 40.749 40.800 0.005 0.000 0.903 126 D HN 0.612 nan 8.370 nan 0.000 0.508 127 R N -0.929 119.517 120.500 -0.090 0.000 2.297 127 R HA 0.022 4.363 4.340 0.001 0.000 0.197 127 R C 0.819 176.925 176.300 -0.323 0.000 0.943 127 R CA 0.348 56.311 56.100 -0.228 0.000 1.038 127 R CB 0.225 30.326 30.300 -0.332 0.000 0.957 127 R HN 0.316 nan 8.270 nan 0.000 0.484 128 Y N -1.084 119.252 120.300 0.060 0.000 2.444 128 Y HA 0.258 4.808 4.550 0.000 0.000 0.252 128 Y C 0.399 176.335 175.900 0.060 0.000 1.091 128 Y CA -0.315 57.828 58.100 0.072 0.000 1.276 128 Y CB 0.748 39.244 38.460 0.060 0.000 1.170 128 Y HN -0.108 nan 8.280 nan 0.000 0.517 129 N N 0.752 119.539 118.700 0.145 0.000 3.261 129 N HA -0.025 4.715 4.740 0.001 0.000 0.227 129 N C -1.498 174.009 175.510 -0.005 0.000 1.338 129 N CA 0.066 53.153 53.050 0.062 0.000 0.833 129 N CB 0.193 38.748 38.487 0.112 0.000 1.606 129 N HN 0.242 nan 8.380 nan 0.000 0.649 130 N N 1.990 120.648 118.700 -0.070 0.000 2.295 130 N HA 0.218 4.959 4.740 0.001 0.000 0.221 130 N C 1.019 176.454 175.510 -0.124 0.000 1.129 130 N CA 0.447 53.454 53.050 -0.072 0.000 0.836 130 N CB 0.077 38.531 38.487 -0.055 0.000 1.040 130 N HN 0.670 nan 8.380 nan 0.000 0.494 131 G N -0.315 108.360 108.800 -0.209 0.000 2.143 131 G HA2 -0.230 3.730 3.960 0.001 0.000 0.248 131 G HA3 -0.230 3.730 3.960 0.001 0.000 0.248 131 G C -0.547 174.128 174.900 -0.375 0.000 0.991 131 G CA 0.290 45.240 45.100 -0.250 0.000 0.689 131 G HN 0.342 nan 8.290 nan 0.000 0.522 132 L N -0.804 120.121 121.223 -0.496 0.000 2.329 132 L HA 0.779 5.119 4.340 0.001 0.000 0.279 132 L C 0.219 176.746 176.870 -0.572 0.000 1.014 132 L CA -0.894 53.725 54.840 -0.368 0.000 0.814 132 L CB 1.376 43.323 42.059 -0.186 0.000 1.257 132 L HN 0.119 nan 8.230 nan 0.000 0.424 133 Y N 0.732 121.032 120.300 0.000 0.000 3.175 133 Y HA 0.443 4.993 4.550 0.000 0.000 0.294 133 Y C 0.270 176.163 175.900 -0.011 0.000 1.750 133 Y CA -1.073 57.026 58.100 -0.002 0.000 1.054 133 Y CB 0.607 39.069 38.460 0.004 0.000 1.465 133 Y HN 0.308 nan 8.280 nan 0.000 0.535 134 K N 0.000 120.509 120.400 0.182 0.000 2.780 134 K HA 0.000 4.320 4.320 0.001 0.000 0.191 134 K CA 0.000 56.335 56.287 0.079 0.000 0.838 134 K CB 0.000 32.528 32.500 0.047 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543