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 3bbn_1_M DATA FIRST_RESID 47 DATA SEQUENCE IRIGGVEIPN HKRVEYSLQY IHGIGRSRSR QILLDLNFDN KVTKDLSEEE DATA SEQUENCE VIILRKEKRF NRVAIERLKE IRCYRGIRHK LGLPVRGQRT KNNCRTLKG 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 47 I HA 0.000 nan 4.170 nan 0.000 0.288 47 I C 0.000 176.104 176.117 -0.022 0.000 1.063 47 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 47 I CB 0.000 37.982 38.000 -0.031 0.000 1.214 48 R N 6.443 126.932 120.500 -0.018 0.000 2.345 48 R HA 0.275 4.615 4.340 0.000 0.000 0.331 48 R C 0.836 177.130 176.300 -0.010 0.000 1.067 48 R CA 0.050 56.142 56.100 -0.014 0.000 0.962 48 R CB 0.636 30.928 30.300 -0.013 0.000 0.987 48 R HN 0.609 nan 8.270 nan 0.000 0.451 49 I N 1.009 121.575 120.570 -0.006 0.000 2.500 49 I HA 0.042 4.212 4.170 0.000 0.000 0.252 49 I C 0.573 176.694 176.117 0.007 0.000 1.142 49 I CA 0.907 62.206 61.300 -0.000 0.000 1.451 49 I CB 0.447 38.450 38.000 0.006 0.000 1.093 49 I HN 0.758 nan 8.210 nan 0.000 0.430 50 G N -0.528 108.277 108.800 0.008 0.000 2.238 50 G HA2 0.420 4.380 3.960 0.000 0.000 0.276 50 G HA3 0.420 4.380 3.960 0.000 0.000 0.276 50 G C -0.265 174.641 174.900 0.010 0.000 1.744 50 G CA -0.448 44.659 45.100 0.012 0.000 0.912 50 G HN 0.639 nan 8.290 nan 0.000 0.744 51 G N -0.389 108.410 108.800 -0.001 0.000 2.520 51 G HA2 0.014 3.974 3.960 0.000 0.000 0.248 51 G HA3 0.014 3.974 3.960 0.000 0.000 0.248 51 G C 0.905 175.796 174.900 -0.014 0.000 1.161 51 G CA 0.871 45.965 45.100 -0.010 0.000 0.946 51 G HN 1.808 nan 8.290 nan 0.000 0.565 52 V N 0.856 120.762 119.914 -0.013 0.000 3.151 52 V HA 0.266 4.387 4.120 0.000 0.000 0.241 52 V C 1.009 177.092 176.094 -0.019 0.000 1.173 52 V CA 1.558 63.848 62.300 -0.017 0.000 1.154 52 V CB 0.084 31.895 31.823 -0.019 0.000 0.898 52 V HN 0.588 nan 8.190 nan 0.000 0.473 53 E N 1.494 121.687 120.200 -0.012 0.000 2.265 53 E HA 0.314 4.664 4.350 0.000 0.000 0.272 53 E C -0.900 175.682 176.600 -0.030 0.000 1.067 53 E CA 0.147 56.532 56.400 -0.025 0.000 0.900 53 E CB 0.605 30.307 29.700 0.003 0.000 1.017 53 E HN 0.446 nan 8.360 nan 0.000 0.431 54 I N 5.743 126.278 120.570 -0.058 0.000 2.355 54 I HA 0.259 4.429 4.170 0.000 0.000 0.288 54 I C -2.131 173.938 176.117 -0.079 0.000 0.999 54 I CA -2.215 59.056 61.300 -0.049 0.000 1.163 54 I CB 1.077 39.053 38.000 -0.039 0.000 1.316 54 I HN 0.256 nan 8.210 nan 0.000 0.454 55 P HA 0.306 nan 4.420 nan 0.000 0.279 55 P C -1.344 175.960 177.300 0.006 0.000 1.239 55 P CA -0.469 62.625 63.100 -0.010 0.000 0.789 55 P CB 0.615 32.373 31.700 0.096 0.000 0.933 56 N N 0.856 119.582 118.700 0.044 0.000 2.331 56 N HA 0.184 4.924 4.740 0.000 0.000 0.280 56 N C -0.169 175.438 175.510 0.162 0.000 1.155 56 N CA -0.756 52.322 53.050 0.047 0.000 0.822 56 N CB 0.818 39.358 38.487 0.088 0.000 1.619 56 N HN 0.487 nan 8.380 nan 0.000 0.476 57 H N -1.799 117.307 119.070 0.060 0.000 3.580 57 H HA -0.199 4.357 4.556 0.000 0.000 0.224 57 H C -0.573 174.805 175.328 0.084 0.000 1.047 57 H CA 2.228 58.314 56.048 0.063 0.000 1.204 57 H CB -0.983 28.808 29.762 0.048 0.000 1.193 57 H HN 0.633 nan 8.280 nan 0.000 0.319 58 K N 1.018 121.537 120.400 0.199 0.000 2.210 58 K HA 0.438 4.758 4.320 0.000 0.000 0.236 58 K C 0.485 177.180 176.600 0.158 0.000 1.016 58 K CA -0.992 55.409 56.287 0.191 0.000 0.913 58 K CB 1.301 33.965 32.500 0.273 0.000 1.141 58 K HN 0.197 nan 8.250 nan 0.000 0.462 59 R N -0.216 120.375 120.500 0.151 0.000 2.531 59 R HA 0.086 4.426 4.340 0.000 0.000 0.273 59 R C 1.033 177.423 176.300 0.150 0.000 1.070 59 R CA -0.445 55.736 56.100 0.135 0.000 1.112 59 R CB 0.167 30.530 30.300 0.105 0.000 1.049 59 R HN 0.492 nan 8.270 nan 0.000 0.508 60 V N -1.189 118.810 119.914 0.141 0.000 2.982 60 V HA -0.228 3.892 4.120 0.000 0.000 0.265 60 V C 1.576 177.733 176.094 0.107 0.000 1.122 60 V CA 1.771 64.149 62.300 0.131 0.000 1.143 60 V CB -1.143 30.781 31.823 0.169 0.000 0.726 60 V HN 0.962 nan 8.190 nan 0.000 0.507 61 E N -0.645 119.621 120.200 0.110 0.000 2.371 61 E HA -0.083 4.267 4.350 0.000 0.000 0.194 61 E C 1.829 178.492 176.600 0.105 0.000 1.012 61 E CA 1.180 57.634 56.400 0.090 0.000 0.860 61 E CB -0.427 29.320 29.700 0.078 0.000 0.811 61 E HN 0.688 nan 8.360 nan 0.000 0.502 62 Y N 0.642 120.943 120.300 0.002 0.000 2.589 62 Y HA 0.175 4.725 4.550 0.000 0.000 0.271 62 Y C 2.092 177.968 175.900 -0.039 0.000 1.107 62 Y CA 0.519 58.592 58.100 -0.046 0.000 1.273 62 Y CB 0.232 38.657 38.460 -0.057 0.000 1.266 62 Y HN 0.146 nan 8.280 nan 0.000 0.504 63 S N 0.181 115.926 115.700 0.074 0.000 2.420 63 S HA -0.162 4.308 4.470 0.000 0.000 0.237 63 S C 1.653 176.285 174.600 0.053 0.000 1.023 63 S CA 1.352 59.630 58.200 0.129 0.000 0.991 63 S CB -0.618 62.678 63.200 0.160 0.000 0.792 63 S HN 0.365 nan 8.310 nan 0.000 0.488 64 L N 1.067 122.268 121.223 -0.036 0.000 2.492 64 L HA 0.198 4.538 4.340 0.000 0.000 0.223 64 L C 2.457 179.257 176.870 -0.117 0.000 1.132 64 L CA 1.007 55.825 54.840 -0.037 0.000 0.850 64 L CB -1.276 40.773 42.059 -0.017 0.000 0.966 64 L HN 0.519 nan 8.230 nan 0.000 0.454 65 Q N -1.644 117.967 119.800 -0.314 0.000 2.435 65 Q HA -0.143 4.197 4.340 0.000 0.000 0.207 65 Q C 1.651 177.428 176.000 -0.371 0.000 0.956 65 Q CA 0.825 56.375 55.803 -0.422 0.000 0.917 65 Q CB 0.104 28.417 28.738 -0.710 0.000 0.997 65 Q HN 0.415 nan 8.270 nan 0.000 0.497 66 Y N 0.424 120.578 120.300 -0.243 0.000 2.395 66 Y HA -0.080 4.470 4.550 0.000 0.000 0.293 66 Y C 1.007 176.875 175.900 -0.053 0.000 1.123 66 Y CA 0.221 58.245 58.100 -0.126 0.000 1.227 66 Y CB 0.378 38.791 38.460 -0.079 0.000 1.012 66 Y HN 0.012 nan 8.280 nan 0.000 0.552 67 I N 0.361 120.995 120.570 0.106 0.000 2.581 67 I HA -0.001 4.169 4.170 0.000 0.000 0.288 67 I C 0.725 176.891 176.117 0.083 0.000 1.047 67 I CA -0.627 60.730 61.300 0.096 0.000 1.374 67 I CB 0.060 38.105 38.000 0.075 0.000 1.423 67 I HN 0.148 nan 8.210 nan 0.000 0.549 68 H N 3.923 123.015 119.070 0.037 0.000 2.652 68 H HA 0.255 4.811 4.556 0.000 0.000 0.349 68 H C 1.073 176.429 175.328 0.046 0.000 1.099 68 H CA 1.293 57.362 56.048 0.037 0.000 1.417 68 H CB 1.193 30.981 29.762 0.043 0.000 1.457 68 H HN 0.849 nan 8.280 nan 0.000 0.568 69 G N 4.574 113.261 108.800 -0.188 0.000 2.234 69 G HA2 -0.209 3.751 3.960 0.000 0.000 0.235 69 G HA3 -0.209 3.751 3.960 0.000 0.000 0.235 69 G C -0.064 174.805 174.900 -0.052 0.000 0.997 69 G CA 0.184 45.273 45.100 -0.019 0.000 0.623 69 G HN 0.528 nan 8.290 nan 0.000 0.514 70 I N 1.834 122.364 120.570 -0.067 0.000 2.406 70 I HA 0.660 4.830 4.170 0.000 0.000 0.290 70 I C 1.012 177.069 176.117 -0.101 0.000 0.999 70 I CA 0.071 61.333 61.300 -0.063 0.000 1.124 70 I CB 0.798 38.774 38.000 -0.039 0.000 1.289 70 I HN 0.211 nan 8.210 nan 0.000 0.441 71 G N 5.815 114.563 108.800 -0.087 0.000 3.175 71 G HA2 0.398 4.358 3.960 0.000 0.000 0.153 71 G HA3 0.398 4.358 3.960 0.000 0.000 0.153 71 G C 0.721 175.579 174.900 -0.071 0.000 1.216 71 G CA -0.296 44.749 45.100 -0.091 0.000 0.943 71 G HN 0.499 nan 8.290 nan 0.000 0.611 72 R N -0.410 120.063 120.500 -0.044 0.000 2.161 72 R HA 0.095 4.435 4.340 0.000 0.000 0.213 72 R C 2.583 178.875 176.300 -0.013 0.000 1.055 72 R CA 1.071 57.160 56.100 -0.019 0.000 0.996 72 R CB -0.056 30.244 30.300 -0.001 0.000 0.901 72 R HN 0.390 nan 8.270 nan 0.000 0.456 73 S N 0.653 116.342 115.700 -0.018 0.000 2.388 73 S HA -0.001 4.469 4.470 0.000 0.000 0.223 73 S C 1.791 176.383 174.600 -0.013 0.000 1.034 73 S CA 0.637 58.829 58.200 -0.013 0.000 0.963 73 S CB 0.157 63.348 63.200 -0.014 0.000 0.827 73 S HN 0.146 nan 8.310 nan 0.000 0.481 74 R N 0.525 121.013 120.500 -0.021 0.000 2.323 74 R HA 0.211 4.551 4.340 0.000 0.000 0.198 74 R C 2.003 178.295 176.300 -0.013 0.000 0.988 74 R CA 0.546 56.635 56.100 -0.018 0.000 1.041 74 R CB -0.092 30.193 30.300 -0.025 0.000 0.926 74 R HN 0.304 nan 8.270 nan 0.000 0.476 75 S N -0.344 115.349 115.700 -0.013 0.000 2.486 75 S HA 0.056 4.526 4.470 0.000 0.000 0.220 75 S C 1.726 176.334 174.600 0.013 0.000 1.011 75 S CA 0.316 58.514 58.200 -0.003 0.000 0.921 75 S CB 0.210 63.402 63.200 -0.013 0.000 0.785 75 S HN 0.265 nan 8.310 nan 0.000 0.517 76 R N -0.086 120.419 120.500 0.009 0.000 2.223 76 R HA 0.219 4.559 4.340 0.000 0.000 0.198 76 R C 1.925 178.233 176.300 0.012 0.000 0.984 76 R CA 0.329 56.437 56.100 0.013 0.000 1.018 76 R CB 0.026 30.331 30.300 0.008 0.000 0.945 76 R HN 0.292 nan 8.270 nan 0.000 0.479 77 Q N 0.578 120.383 119.800 0.007 0.000 2.230 77 Q HA -0.061 4.279 4.340 0.000 0.000 0.202 77 Q C 1.461 177.468 176.000 0.012 0.000 0.963 77 Q CA 0.978 56.785 55.803 0.006 0.000 0.866 77 Q CB 0.215 28.952 28.738 -0.001 0.000 0.931 77 Q HN 0.506 nan 8.270 nan 0.000 0.452 78 I N -2.577 118.003 120.570 0.017 0.000 3.837 78 I HA 0.185 4.355 4.170 0.000 0.000 0.332 78 I C 0.690 176.833 176.117 0.044 0.000 1.484 78 I CA 0.165 61.479 61.300 0.024 0.000 1.223 78 I CB -0.208 37.804 38.000 0.020 0.000 1.257 78 I HN -0.087 nan 8.210 nan 0.000 0.421 79 L N -0.198 121.053 121.223 0.045 0.000 3.217 79 L HA 0.241 4.581 4.340 0.000 0.000 0.288 79 L C 1.399 178.300 176.870 0.052 0.000 1.202 79 L CA 0.112 54.992 54.840 0.066 0.000 1.027 79 L CB 0.912 43.005 42.059 0.057 0.000 1.427 79 L HN 0.363 nan 8.230 nan 0.000 0.600 80 L N -0.659 120.585 121.223 0.035 0.000 2.362 80 L HA 0.191 4.531 4.340 0.000 0.000 0.204 80 L C 1.684 178.570 176.870 0.027 0.000 1.060 80 L CA 1.578 56.434 54.840 0.026 0.000 0.827 80 L CB 0.157 42.226 42.059 0.016 0.000 1.027 80 L HN 0.061 nan 8.230 nan 0.000 0.474 81 D N -0.469 119.946 120.400 0.025 0.000 2.305 81 D HA -0.007 4.633 4.640 0.000 0.000 0.206 81 D C 1.808 178.124 176.300 0.027 0.000 0.974 81 D CA 0.471 54.483 54.000 0.020 0.000 0.871 81 D CB 0.598 41.406 40.800 0.013 0.000 0.947 81 D HN 0.242 nan 8.370 nan 0.000 0.516 82 L N 1.791 123.038 121.223 0.039 0.000 2.554 82 L HA 0.024 4.364 4.340 0.000 0.000 0.225 82 L C -0.761 176.156 176.870 0.079 0.000 1.104 82 L CA 0.690 55.557 54.840 0.046 0.000 0.866 82 L CB -0.681 41.406 42.059 0.046 0.000 1.047 82 L HN 0.053 nan 8.230 nan 0.000 0.468 83 N N 0.128 118.881 118.700 0.089 0.000 2.637 83 N HA -0.298 4.442 4.740 0.000 0.000 0.287 83 N C -0.794 174.850 175.510 0.223 0.000 1.130 83 N CA 0.764 53.881 53.050 0.113 0.000 0.764 83 N CB -1.873 36.659 38.487 0.076 0.000 0.935 83 N HN 0.331 nan 8.380 nan 0.000 0.558 84 F N 0.213 120.165 119.950 0.004 0.000 2.741 84 F HA 0.502 5.029 4.527 0.000 0.000 0.313 84 F C -0.634 175.170 175.800 0.007 0.000 1.153 84 F CA -1.155 56.849 58.000 0.006 0.000 0.931 84 F CB 1.251 40.255 39.000 0.006 0.000 1.335 84 F HN 0.221 nan 8.300 nan 0.000 0.460 85 D N 0.579 120.492 120.400 -0.811 0.000 2.469 85 D HA 0.196 4.836 4.640 0.000 0.000 0.278 85 D C -0.318 175.794 176.300 -0.313 0.000 1.231 85 D CA -0.261 53.429 54.000 -0.516 0.000 1.075 85 D CB 0.507 40.972 40.800 -0.558 0.000 1.121 85 D HN 0.449 nan 8.370 nan 0.000 0.571 86 N N 0.649 119.238 118.700 -0.185 0.000 2.378 86 N HA 0.023 4.763 4.740 0.000 0.000 0.243 86 N C 0.119 175.619 175.510 -0.017 0.000 1.137 86 N CA 0.019 53.042 53.050 -0.045 0.000 0.862 86 N CB 1.072 39.545 38.487 -0.022 0.000 1.116 86 N HN 0.212 nan 8.380 nan 0.000 0.499 87 K N 0.542 120.911 120.400 -0.051 0.000 2.120 87 K HA 0.229 4.549 4.320 0.000 0.000 0.245 87 K C 0.246 176.942 176.600 0.159 0.000 1.024 87 K CA -0.440 55.873 56.287 0.042 0.000 0.906 87 K CB 1.003 33.508 32.500 0.008 0.000 1.051 87 K HN -0.224 nan 8.250 nan 0.000 0.491 88 V N 1.069 121.062 119.914 0.131 0.000 2.963 88 V HA -0.073 4.048 4.120 0.000 0.000 0.306 88 V C 1.558 177.730 176.094 0.129 0.000 1.077 88 V CA 0.193 62.565 62.300 0.120 0.000 1.124 88 V CB 1.179 33.055 31.823 0.088 0.000 0.987 88 V HN 0.978 nan 8.190 nan 0.000 0.487 89 T N 1.394 115.999 114.554 0.086 0.000 3.085 89 T HA -0.055 4.295 4.350 0.000 0.000 0.263 89 T C 1.603 176.302 174.700 -0.001 0.000 1.127 89 T CA 1.258 63.382 62.100 0.041 0.000 1.103 89 T CB -0.233 68.652 68.868 0.028 0.000 0.921 89 T HN 0.870 nan 8.240 nan 0.000 0.510 90 K N 0.005 120.407 120.400 0.004 0.000 2.228 90 K HA 0.050 4.370 4.320 0.000 0.000 0.202 90 K C 0.574 177.176 176.600 0.004 0.000 1.051 90 K CA 0.893 57.170 56.287 -0.017 0.000 0.960 90 K CB 0.053 32.545 32.500 -0.014 0.000 0.743 90 K HN 0.195 nan 8.250 nan 0.000 0.458 91 D N 0.875 121.295 120.400 0.034 0.000 2.514 91 D HA 0.310 4.950 4.640 0.000 0.000 0.267 91 D C -0.598 175.730 176.300 0.047 0.000 1.165 91 D CA -0.321 53.706 54.000 0.046 0.000 0.958 91 D CB 0.312 41.154 40.800 0.070 0.000 0.992 91 D HN 0.124 nan 8.370 nan 0.000 0.506 92 L N 0.201 121.412 121.223 -0.020 0.000 2.867 92 L HA 0.662 5.002 4.340 0.000 0.000 0.235 92 L C 0.177 176.995 176.870 -0.087 0.000 2.007 92 L CA -0.923 53.853 54.840 -0.107 0.000 2.313 92 L CB 1.088 43.050 42.059 -0.162 0.000 2.475 92 L HN 0.129 nan 8.230 nan 0.000 0.585 93 S N -1.762 113.868 115.700 -0.115 0.000 2.656 93 S HA 0.176 4.646 4.470 0.000 0.000 0.273 93 S C 0.018 174.572 174.600 -0.076 0.000 1.168 93 S CA -0.491 57.662 58.200 -0.078 0.000 0.817 93 S CB 1.416 64.569 63.200 -0.077 0.000 1.146 93 S HN 0.605 nan 8.310 nan 0.000 0.475 94 E N 1.082 121.250 120.200 -0.053 0.000 2.285 94 E HA -0.066 4.284 4.350 0.000 0.000 0.194 94 E C 1.154 177.725 176.600 -0.049 0.000 0.997 94 E CA 0.932 57.305 56.400 -0.046 0.000 0.845 94 E CB -0.169 29.513 29.700 -0.031 0.000 0.782 94 E HN 0.746 nan 8.360 nan 0.000 0.491 95 E N 0.889 121.057 120.200 -0.054 0.000 2.250 95 E HA -0.050 4.300 4.350 0.000 0.000 0.192 95 E C 1.488 178.046 176.600 -0.071 0.000 0.986 95 E CA 0.132 56.502 56.400 -0.051 0.000 0.849 95 E CB 0.232 29.907 29.700 -0.040 0.000 0.797 95 E HN 0.307 nan 8.360 nan 0.000 0.482 96 E N -0.201 119.934 120.200 -0.109 0.000 2.418 96 E HA -0.089 4.261 4.350 0.000 0.000 0.197 96 E C 1.618 178.135 176.600 -0.139 0.000 1.026 96 E CA 0.424 56.725 56.400 -0.164 0.000 0.862 96 E CB 0.542 30.068 29.700 -0.291 0.000 0.799 96 E HN 0.144 nan 8.360 nan 0.000 0.518 97 V N 0.305 120.161 119.914 -0.097 0.000 3.125 97 V HA -0.061 4.059 4.120 0.000 0.000 0.249 97 V C 1.924 177.990 176.094 -0.046 0.000 1.113 97 V CA 0.620 62.878 62.300 -0.070 0.000 1.106 97 V CB -0.035 31.753 31.823 -0.059 0.000 0.768 97 V HN 0.225 nan 8.190 nan 0.000 0.468 98 I N 0.078 120.622 120.570 -0.042 0.000 2.353 98 I HA -0.137 4.033 4.170 0.000 0.000 0.248 98 I C 2.231 178.334 176.117 -0.023 0.000 1.119 98 I CA 1.725 63.008 61.300 -0.028 0.000 1.417 98 I CB -0.085 37.900 38.000 -0.025 0.000 1.078 98 I HN 0.239 nan 8.210 nan 0.000 0.421 99 I N 0.411 120.963 120.570 -0.031 0.000 2.928 99 I HA -0.181 3.989 4.170 0.000 0.000 0.266 99 I C 2.081 178.187 176.117 -0.019 0.000 1.234 99 I CA 0.763 62.049 61.300 -0.022 0.000 1.483 99 I CB 0.364 38.349 38.000 -0.025 0.000 1.097 99 I HN 0.187 nan 8.210 nan 0.000 0.455 100 L N 0.484 121.691 121.223 -0.027 0.000 2.375 100 L HA 0.046 4.386 4.340 0.000 0.000 0.215 100 L C 2.319 179.186 176.870 -0.005 0.000 1.108 100 L CA 1.276 56.105 54.840 -0.018 0.000 0.830 100 L CB -0.630 41.410 42.059 -0.032 0.000 0.959 100 L HN 0.090 nan 8.230 nan 0.000 0.457 101 R N -0.839 119.657 120.500 -0.006 0.000 2.200 101 R HA -0.050 4.290 4.340 0.000 0.000 0.208 101 R C 2.039 178.345 176.300 0.011 0.000 1.033 101 R CA 0.439 56.541 56.100 0.003 0.000 1.000 101 R CB 0.046 30.345 30.300 -0.002 0.000 0.906 101 R HN 0.157 nan 8.270 nan 0.000 0.462 102 K N 0.503 120.906 120.400 0.005 0.000 2.305 102 K HA -0.053 4.267 4.320 0.000 0.000 0.199 102 K C 1.106 177.711 176.600 0.009 0.000 1.047 102 K CA 0.695 56.987 56.287 0.008 0.000 0.976 102 K CB 0.386 32.887 32.500 0.002 0.000 0.765 102 K HN 0.148 nan 8.250 nan 0.000 0.474 103 E N 0.831 121.036 120.200 0.008 0.000 2.106 103 E HA -0.131 4.219 4.350 0.000 0.000 0.192 103 E C 1.530 178.135 176.600 0.009 0.000 0.984 103 E CA 1.045 57.449 56.400 0.007 0.000 0.806 103 E CB 0.294 29.999 29.700 0.008 0.000 0.750 103 E HN 0.216 nan 8.360 nan 0.000 0.458 104 K N -0.381 120.033 120.400 0.023 0.000 4.144 104 K HA 0.169 4.489 4.320 0.000 0.000 0.297 104 K C -0.712 175.935 176.600 0.078 0.000 1.142 104 K CA -0.391 55.918 56.287 0.037 0.000 1.670 104 K CB 0.840 33.365 32.500 0.041 0.000 3.147 104 K HN -0.245 nan 8.250 nan 0.000 0.874 105 R N -0.130 120.433 120.500 0.104 0.000 2.288 105 R HA -0.180 4.160 4.340 0.000 0.000 0.345 105 R C -0.725 175.730 176.300 0.258 0.000 1.094 105 R CA 0.644 56.824 56.100 0.134 0.000 0.897 105 R CB -1.644 28.708 30.300 0.086 0.000 2.636 105 R HN 0.501 nan 8.270 nan 0.000 0.491 106 F N 0.251 120.211 119.950 0.016 0.000 2.916 106 F HA 0.255 4.782 4.527 0.000 0.000 0.331 106 F C 0.549 176.353 175.800 0.005 0.000 1.268 106 F CA -0.523 57.484 58.000 0.011 0.000 1.016 106 F CB 0.272 39.284 39.000 0.020 0.000 1.386 106 F HN 0.426 nan 8.300 nan 0.000 0.503 107 N N 1.447 120.171 118.700 0.041 0.000 2.453 107 N HA 0.113 4.853 4.740 0.000 0.000 0.253 107 N C 1.241 176.680 175.510 -0.118 0.000 1.252 107 N CA 0.743 53.787 53.050 -0.011 0.000 0.917 107 N CB 0.588 39.090 38.487 0.026 0.000 1.117 107 N HN 0.446 nan 8.380 nan 0.000 0.442 108 R N 0.735 121.159 120.500 -0.126 0.000 2.902 108 R HA -0.205 4.135 4.340 0.000 0.000 0.237 108 R C 0.742 176.918 176.300 -0.208 0.000 0.777 108 R CA 1.657 57.670 56.100 -0.145 0.000 1.747 108 R CB -1.597 28.634 30.300 -0.114 0.000 1.248 108 R HN 0.475 nan 8.270 nan 0.000 0.577 109 V N 1.066 120.794 119.914 -0.310 0.000 3.623 109 V HA 0.295 4.415 4.120 0.000 0.000 0.271 109 V C 1.934 177.798 176.094 -0.383 0.000 1.248 109 V CA 1.535 63.588 62.300 -0.412 0.000 1.156 109 V CB 0.379 31.831 31.823 -0.618 0.000 0.870 109 V HN 0.499 nan 8.190 nan 0.000 0.453 110 A N -0.428 122.230 122.820 -0.269 0.000 2.095 110 A HA 0.178 4.498 4.320 0.000 0.000 0.212 110 A C 1.844 179.220 177.584 -0.346 0.000 1.162 110 A CA 0.603 52.565 52.037 -0.125 0.000 0.753 110 A CB -0.125 18.855 19.000 -0.034 0.000 0.840 110 A HN 0.420 nan 8.150 nan 0.000 0.468 111 I N -0.142 120.214 120.570 -0.358 0.000 2.716 111 I HA -0.070 4.100 4.170 0.000 0.000 0.259 111 I C 2.191 178.220 176.117 -0.147 0.000 1.172 111 I CA 1.094 62.226 61.300 -0.280 0.000 1.478 111 I CB -0.826 37.051 38.000 -0.205 0.000 1.104 111 I HN 0.508 nan 8.210 nan 0.000 0.439 112 E N 1.738 121.857 120.200 -0.134 0.000 2.208 112 E HA -0.190 4.160 4.350 0.000 0.000 0.193 112 E C 2.114 178.685 176.600 -0.049 0.000 0.988 112 E CA 0.511 56.858 56.400 -0.090 0.000 0.828 112 E CB 0.170 29.807 29.700 -0.106 0.000 0.763 112 E HN 0.506 nan 8.360 nan 0.000 0.478 113 R N -0.065 120.420 120.500 -0.025 0.000 2.297 113 R HA 0.059 4.399 4.340 0.000 0.000 0.197 113 R C 1.838 178.148 176.300 0.018 0.000 0.943 113 R CA 0.255 56.373 56.100 0.030 0.000 1.038 113 R CB -0.055 30.315 30.300 0.117 0.000 0.957 113 R HN 0.172 nan 8.270 nan 0.000 0.484 114 L N 1.166 122.384 121.223 -0.009 0.000 2.249 114 L HA 0.059 4.399 4.340 0.000 0.000 0.207 114 L C 2.076 178.922 176.870 -0.038 0.000 1.090 114 L CA 0.998 55.835 54.840 -0.006 0.000 0.802 114 L CB -0.027 42.036 42.059 0.007 0.000 0.947 114 L HN 0.275 nan 8.230 nan 0.000 0.453 115 K N 0.502 120.874 120.400 -0.046 0.000 2.400 115 K HA -0.002 4.318 4.320 0.000 0.000 0.194 115 K C 0.935 177.507 176.600 -0.047 0.000 1.033 115 K CA 0.346 56.598 56.287 -0.057 0.000 1.021 115 K CB -0.056 32.414 32.500 -0.050 0.000 0.808 115 K HN 0.356 nan 8.250 nan 0.000 0.505 116 E N 0.806 120.988 120.200 -0.030 0.000 3.624 116 E HA -0.368 3.982 4.350 0.000 0.000 0.460 116 E C 0.911 177.504 176.600 -0.013 0.000 1.661 116 E CA 1.813 58.205 56.400 -0.014 0.000 1.470 116 E CB -1.155 28.543 29.700 -0.004 0.000 1.347 116 E HN 0.140 nan 8.360 nan 0.000 0.393 117 I N 0.483 121.049 120.570 -0.008 0.000 6.419 117 I HA 0.232 4.402 4.170 0.000 0.000 0.208 117 I C 2.443 178.554 176.117 -0.009 0.000 0.866 117 I CA 0.865 62.163 61.300 -0.002 0.000 1.629 117 I CB -0.650 37.356 38.000 0.009 0.000 1.340 117 I HN 0.719 nan 8.210 nan 0.000 0.452 118 R N -1.145 119.354 120.500 -0.001 0.000 2.535 118 R HA 0.045 4.385 4.340 0.000 0.000 0.050 118 R C 0.477 176.784 176.300 0.011 0.000 0.816 118 R CA 0.816 56.913 56.100 -0.005 0.000 2.949 118 R CB 0.136 30.431 30.300 -0.008 0.000 1.256 118 R HN 0.879 nan 8.270 nan 0.000 0.520 119 C N -0.661 118.658 119.300 0.032 0.000 0.168 119 C HA -0.299 4.161 4.460 0.000 0.000 0.017 119 C C 1.106 176.154 174.990 0.097 0.000 0.171 119 C CA 0.735 59.795 59.018 0.069 0.000 0.499 119 C CB -1.730 26.054 27.740 0.073 0.000 3.212 119 C HN 0.601 nan 8.230 nan 0.000 1.118 120 Y N 3.499 123.809 120.300 0.016 0.000 2.262 120 Y HA 0.221 4.771 4.550 0.000 0.000 0.295 120 Y C 2.354 178.268 175.900 0.022 0.000 1.121 120 Y CA 1.945 60.055 58.100 0.016 0.000 1.144 120 Y CB -0.285 38.183 38.460 0.014 0.000 1.043 120 Y HN 0.891 nan 8.280 nan 0.000 0.528 121 R N -0.564 119.999 120.500 0.106 0.000 0.943 121 R HA 0.420 4.760 4.340 0.000 0.000 0.056 121 R C 1.313 177.628 176.300 0.024 0.000 0.484 121 R CA 0.341 56.469 56.100 0.046 0.000 2.133 121 R CB -1.138 29.226 30.300 0.106 0.000 0.539 121 R HN 0.213 nan 8.270 nan 0.000 0.790 122 G N -0.137 108.712 108.800 0.082 0.000 2.160 122 G HA2 -0.204 3.756 3.960 0.000 0.000 0.244 122 G HA3 -0.204 3.756 3.960 0.000 0.000 0.244 122 G C -0.127 174.869 174.900 0.160 0.000 1.022 122 G CA 0.087 45.280 45.100 0.155 0.000 0.741 122 G HN 0.379 nan 8.290 nan 0.000 0.508 123 I N 0.113 120.722 120.570 0.065 0.000 2.882 123 I HA 0.289 4.459 4.170 0.000 0.000 0.286 123 I C 1.812 177.901 176.117 -0.046 0.000 1.139 123 I CA 0.389 61.691 61.300 0.004 0.000 1.379 123 I CB 0.458 38.445 38.000 -0.021 0.000 1.410 123 I HN 0.529 nan 8.210 nan 0.000 0.594 124 R N 3.137 123.603 120.500 -0.058 0.000 3.922 124 R HA -0.252 4.088 4.340 0.000 0.000 0.447 124 R C 0.740 176.958 176.300 -0.136 0.000 1.035 124 R CA 1.350 57.387 56.100 -0.105 0.000 1.289 124 R CB -1.937 28.279 30.300 -0.138 0.000 1.906 124 R HN 0.770 nan 8.270 nan 0.000 0.540 125 H N -0.156 118.908 119.070 -0.010 0.000 2.557 125 H HA 0.181 4.737 4.556 0.000 0.000 0.281 125 H C 1.612 176.934 175.328 -0.011 0.000 0.990 125 H CA 0.319 56.363 56.048 -0.007 0.000 1.278 125 H CB 0.362 30.120 29.762 -0.006 0.000 1.451 125 H HN -0.020 nan 8.280 nan 0.000 0.516 126 K N 0.732 121.197 120.400 0.108 0.000 2.366 126 K HA 0.043 4.363 4.320 0.000 0.000 0.198 126 K C 1.461 178.076 176.600 0.024 0.000 1.044 126 K CA 0.582 56.897 56.287 0.046 0.000 0.973 126 K CB 0.407 32.917 32.500 0.017 0.000 0.767 126 K HN 0.359 nan 8.250 nan 0.000 0.475 127 L N -1.182 120.052 121.223 0.018 0.000 2.362 127 L HA 0.223 4.563 4.340 0.000 0.000 0.204 127 L C 1.100 177.974 176.870 0.007 0.000 1.060 127 L CA 0.609 55.451 54.840 0.003 0.000 0.827 127 L CB -0.009 42.044 42.059 -0.010 0.000 1.027 127 L HN 0.281 nan 8.230 nan 0.000 0.474 128 G N 0.723 109.528 108.800 0.008 0.000 2.181 128 G HA2 -0.112 3.848 3.960 0.000 0.000 0.152 128 G HA3 -0.112 3.848 3.960 0.000 0.000 0.152 128 G C -0.442 174.452 174.900 -0.011 0.000 1.026 128 G CA -0.642 44.465 45.100 0.011 0.000 0.699 128 G HN -0.031 nan 8.290 nan 0.000 0.497 129 L N 0.312 121.511 121.223 -0.040 0.000 2.334 129 L HA 0.564 4.904 4.340 0.000 0.000 0.270 129 L C -0.659 176.160 176.870 -0.085 0.000 1.018 129 L CA -2.200 52.609 54.840 -0.051 0.000 0.811 129 L CB 0.905 42.935 42.059 -0.048 0.000 1.271 129 L HN -0.102 nan 8.230 nan 0.000 0.443 130 P HA -0.120 nan 4.420 nan 0.000 0.231 130 P C 1.110 178.351 177.300 -0.099 0.000 1.154 130 P CA 0.722 63.782 63.100 -0.066 0.000 0.762 130 P CB 0.452 32.131 31.700 -0.035 0.000 0.790 131 V N -3.666 116.162 119.914 -0.142 0.000 0.913 131 V HA -0.370 3.750 4.120 0.000 0.000 0.043 131 V C 1.798 177.847 176.094 -0.076 0.000 2.373 131 V CA 2.163 64.370 62.300 -0.155 0.000 3.346 131 V CB -1.588 30.069 31.823 -0.277 0.000 1.319 131 V HN 0.286 nan 8.190 nan 0.000 1.043 132 R N 0.268 120.737 120.500 -0.051 0.000 2.221 132 R HA 0.542 4.882 4.340 0.000 0.000 0.157 132 R C 1.542 177.829 176.300 -0.021 0.000 0.876 132 R CA 0.561 56.645 56.100 -0.026 0.000 1.500 132 R CB -0.567 29.724 30.300 -0.016 0.000 1.353 132 R HN 0.474 nan 8.270 nan 0.000 0.598 133 G N 0.684 109.477 108.800 -0.013 0.000 3.707 133 G HA2 0.117 4.077 3.960 0.000 0.000 0.286 133 G HA3 0.117 4.077 3.960 0.000 0.000 0.286 133 G C -0.176 174.718 174.900 -0.009 0.000 1.112 133 G CA -0.132 44.962 45.100 -0.010 0.000 0.861 133 G HN 0.177 nan 8.290 nan 0.000 0.534 134 Q N 0.346 120.139 119.800 -0.012 0.000 2.312 134 Q HA 0.423 4.763 4.340 0.000 0.000 0.236 134 Q C 0.340 176.334 176.000 -0.010 0.000 0.965 134 Q CA 0.058 55.855 55.803 -0.010 0.000 0.894 134 Q CB 1.081 29.812 28.738 -0.011 0.000 1.225 134 Q HN 0.186 nan 8.270 nan 0.000 0.478 135 R N 0.933 121.429 120.500 -0.007 0.000 2.235 135 R HA 0.083 4.423 4.340 0.000 0.000 0.338 135 R C 0.590 176.886 176.300 -0.007 0.000 1.087 135 R CA 0.025 56.121 56.100 -0.007 0.000 0.948 135 R CB 0.396 30.693 30.300 -0.004 0.000 1.099 135 R HN 0.727 nan 8.270 nan 0.000 0.483 136 T N 1.073 115.622 114.554 -0.009 0.000 3.160 136 T HA -0.056 4.294 4.350 0.000 0.000 0.257 136 T C 1.382 176.078 174.700 -0.006 0.000 1.147 136 T CA 0.692 62.787 62.100 -0.009 0.000 1.064 136 T CB 0.101 68.961 68.868 -0.013 0.000 0.949 136 T HN 0.586 nan 8.240 nan 0.000 0.526 137 K N 1.586 121.983 120.400 -0.005 0.000 2.155 137 K HA -0.026 4.294 4.320 0.000 0.000 0.203 137 K C 2.043 178.641 176.600 -0.002 0.000 1.052 137 K CA 1.560 57.845 56.287 -0.004 0.000 0.948 137 K CB -0.153 32.345 32.500 -0.003 0.000 0.728 137 K HN 0.498 nan 8.250 nan 0.000 0.448 138 N N 0.464 119.163 118.700 -0.002 0.000 2.486 138 N HA -0.058 4.682 4.740 0.000 0.000 0.242 138 N C 0.232 175.742 175.510 -0.001 0.000 1.083 138 N CA 0.251 53.300 53.050 -0.001 0.000 0.844 138 N CB -0.292 38.194 38.487 -0.001 0.000 1.527 138 N HN 0.354 nan 8.380 nan 0.000 0.462 139 N N 0.052 118.751 118.700 -0.001 0.000 2.717 139 N HA 0.284 5.024 4.740 0.000 0.000 0.314 139 N C -0.146 175.363 175.510 -0.001 0.000 1.324 139 N CA -0.174 52.876 53.050 -0.000 0.000 0.902 139 N CB 0.222 38.709 38.487 -0.000 0.000 1.126 139 N HN 0.240 nan 8.380 nan 0.000 0.579 140 C N -0.355 118.945 119.300 0.000 0.000 3.827 140 C HA -0.081 4.379 4.460 0.000 0.000 0.304 140 C C 0.529 175.520 174.990 0.002 0.000 1.201 140 C CA -0.118 58.900 59.018 0.000 0.000 2.253 140 C CB -1.880 25.858 27.740 -0.004 0.000 1.398 140 C HN 0.671 nan 8.230 nan 0.000 0.601 141 R N 1.015 121.518 120.500 0.005 0.000 2.393 141 R HA 0.074 4.414 4.340 0.000 0.000 0.244 141 R C 1.990 178.296 176.300 0.011 0.000 0.920 141 R CA 0.888 56.992 56.100 0.007 0.000 1.076 141 R CB -0.145 30.159 30.300 0.007 0.000 1.119 141 R HN 0.850 nan 8.270 nan 0.000 0.524 142 T N 0.056 114.617 114.554 0.012 0.000 2.896 142 T HA 0.070 4.420 4.350 0.000 0.000 0.263 142 T C 1.581 176.294 174.700 0.021 0.000 1.050 142 T CA 0.712 62.822 62.100 0.017 0.000 1.140 142 T CB 0.196 69.074 68.868 0.017 0.000 0.877 142 T HN 0.151 nan 8.240 nan 0.000 0.457 143 L N -0.468 120.766 121.223 0.019 0.000 2.590 143 L HA 0.377 4.717 4.340 0.000 0.000 0.227 143 L C 1.154 178.036 176.870 0.020 0.000 1.099 143 L CA 0.059 54.913 54.840 0.024 0.000 0.872 143 L CB 0.149 42.220 42.059 0.020 0.000 1.088 143 L HN 0.077 nan 8.230 nan 0.000 0.479 144 K N -0.927 119.481 120.400 0.013 0.000 2.520 144 K HA 0.400 4.720 4.320 0.000 0.000 0.256 144 K C 0.394 177.001 176.600 0.012 0.000 1.033 144 K CA -0.298 55.995 56.287 0.011 0.000 1.007 144 K CB 0.361 32.864 32.500 0.006 0.000 1.330 144 K HN -0.020 nan 8.250 nan 0.000 0.507 145 G N 0.000 108.806 108.800 0.010 0.000 5.446 145 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 145 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 145 G CA 0.000 45.106 45.100 0.010 0.000 0.502 145 G HN 0.000 nan 8.290 nan 0.000 0.925