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 1tuv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTVIAEIRT RPGQHHRQAV LDQFAKIVPT VLKEEGCHGY APMVDCAAGV DATA SEQUENCE SFQSMAPDSI VMIEQWESIA HLEAHLQTPH MKAYSEAVKG DVLEMNIRIL DATA SEQUENCE QPG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.612 32.600 0.019 0.000 1.302 2 L N 2.416 123.696 121.223 0.095 0.000 2.350 2 L HA 0.524 4.872 4.340 0.013 0.000 0.275 2 L C -0.577 176.365 176.870 0.120 0.000 1.099 2 L CA -0.514 54.395 54.840 0.114 0.000 0.808 2 L CB 0.843 42.995 42.059 0.156 0.000 1.149 2 L HN 0.210 nan 8.230 nan 0.000 0.442 3 T N 2.179 116.787 114.554 0.091 0.000 2.797 3 T HA 0.494 4.852 4.350 0.013 0.000 0.279 3 T C -0.130 174.633 174.700 0.105 0.000 0.991 3 T CA -0.379 61.769 62.100 0.081 0.000 0.979 3 T CB 2.052 70.943 68.868 0.038 0.000 0.943 3 T HN 0.291 nan 8.240 nan 0.000 0.444 4 V N 5.020 125.016 119.914 0.137 0.000 2.417 4 V HA 0.524 4.652 4.120 0.013 0.000 0.291 4 V C -0.249 175.887 176.094 0.070 0.000 1.024 4 V CA -0.758 61.621 62.300 0.132 0.000 0.861 4 V CB 1.394 33.349 31.823 0.221 0.000 0.985 4 V HN 0.780 nan 8.190 nan 0.000 0.436 5 I N 4.198 124.794 120.570 0.044 0.000 2.382 5 I HA 0.721 4.899 4.170 0.013 0.000 0.286 5 I C 0.103 176.233 176.117 0.021 0.000 1.002 5 I CA -0.492 60.816 61.300 0.013 0.000 1.135 5 I CB 1.791 39.795 38.000 0.007 0.000 1.288 5 I HN 0.670 nan 8.210 nan 0.000 0.448 6 A N 5.663 128.488 122.820 0.007 0.000 2.319 6 A HA 0.511 4.839 4.320 0.013 0.000 0.310 6 A C -0.578 177.014 177.584 0.014 0.000 1.152 6 A CA -0.526 51.528 52.037 0.027 0.000 0.783 6 A CB 1.092 20.123 19.000 0.053 0.000 1.184 6 A HN 0.749 nan 8.150 nan 0.000 0.474 7 E N 2.984 123.201 120.200 0.029 0.000 2.146 7 E HA 0.492 4.850 4.350 0.013 0.000 0.282 7 E C -1.192 175.444 176.600 0.060 0.000 0.989 7 E CA -0.365 56.054 56.400 0.031 0.000 0.799 7 E CB 0.639 30.355 29.700 0.027 0.000 1.088 7 E HN 0.616 nan 8.360 nan 0.000 0.397 8 I N 5.114 125.732 120.570 0.080 0.000 2.307 8 I HA 0.272 4.450 4.170 0.013 0.000 0.289 8 I C 0.321 176.496 176.117 0.097 0.000 1.021 8 I CA -0.476 60.897 61.300 0.121 0.000 1.224 8 I CB 1.084 39.209 38.000 0.209 0.000 1.376 8 I HN 0.351 nan 8.210 nan 0.000 0.470 9 R N 5.484 126.029 120.500 0.075 0.000 2.221 9 R HA 0.403 4.751 4.340 0.013 0.000 0.327 9 R C -0.244 176.087 176.300 0.051 0.000 1.033 9 R CA -0.315 55.819 56.100 0.055 0.000 0.887 9 R CB 0.916 31.239 30.300 0.037 0.000 1.057 9 R HN 0.745 nan 8.270 nan 0.000 0.455 10 T N 1.380 115.968 114.554 0.055 0.000 2.943 10 T HA 0.390 4.748 4.350 0.013 0.000 0.284 10 T C 0.235 174.940 174.700 0.008 0.000 1.015 10 T CA -0.983 61.143 62.100 0.043 0.000 1.042 10 T CB 1.202 70.128 68.868 0.097 0.000 1.055 10 T HN 0.542 nan 8.240 nan 0.000 0.500 11 R N 1.943 122.397 120.500 -0.077 0.000 2.522 11 R HA 0.217 4.565 4.340 0.013 0.000 0.284 11 R C -2.350 173.986 176.300 0.060 0.000 1.032 11 R CA -1.205 54.824 56.100 -0.118 0.000 1.049 11 R CB -0.178 29.824 30.300 -0.497 0.000 0.956 11 R HN 0.484 nan 8.270 nan 0.000 0.422 12 P HA -0.052 nan 4.420 nan 0.000 0.265 12 P C 0.398 177.795 177.300 0.162 0.000 1.187 12 P CA 0.772 63.932 63.100 0.099 0.000 0.766 12 P CB 0.630 32.363 31.700 0.055 0.000 0.820 13 G N 2.415 111.281 108.800 0.109 0.000 2.645 13 G HA2 -0.271 3.697 3.960 0.013 0.000 0.246 13 G HA3 -0.271 3.697 3.960 0.013 0.000 0.246 13 G C -0.505 174.376 174.900 -0.031 0.000 1.322 13 G CA 0.022 45.149 45.100 0.044 0.000 0.898 13 G HN 0.467 nan 8.290 nan 0.000 0.573 14 Q N -0.448 119.241 119.800 -0.184 0.000 2.457 14 Q HA -0.184 4.164 4.340 0.013 0.000 0.283 14 Q C 1.241 176.846 176.000 -0.659 0.000 1.234 14 Q CA 2.874 58.390 55.803 -0.479 0.000 0.877 14 Q CB -2.209 26.228 28.738 -0.503 0.000 1.250 14 Q HN 2.615 nan 8.270 nan 0.000 0.481 15 H N -3.588 115.381 119.070 -0.169 0.000 2.518 15 H HA -0.258 4.307 4.556 0.014 0.000 0.320 15 H C 0.633 175.906 175.328 -0.093 0.000 1.041 15 H CA 1.881 57.867 56.048 -0.104 0.000 1.129 15 H CB -1.738 27.980 29.762 -0.073 0.000 1.453 15 H HN 0.608 nan 8.280 nan 0.000 0.399 16 H N 0.174 119.375 119.070 0.217 0.000 2.353 16 H HA -0.033 4.530 4.556 0.013 0.000 0.300 16 H C 2.360 177.749 175.328 0.101 0.000 1.090 16 H CA 1.516 57.650 56.048 0.142 0.000 1.327 16 H CB 0.010 29.824 29.762 0.086 0.000 1.383 16 H HN 0.510 nan 8.280 nan 0.000 0.508 17 R N 1.100 121.733 120.500 0.222 0.000 2.092 17 R HA -0.137 4.210 4.340 0.013 0.000 0.231 17 R C 2.171 178.555 176.300 0.140 0.000 1.119 17 R CA 1.352 57.551 56.100 0.164 0.000 0.970 17 R CB 0.044 30.423 30.300 0.132 0.000 0.864 17 R HN 0.224 nan 8.270 nan 0.000 0.440 18 Q N 0.361 120.231 119.800 0.116 0.000 2.124 18 Q HA -0.035 4.313 4.340 0.013 0.000 0.202 18 Q C 1.811 177.837 176.000 0.042 0.000 0.977 18 Q CA 2.027 57.876 55.803 0.077 0.000 0.850 18 Q CB -0.297 28.477 28.738 0.059 0.000 0.901 18 Q HN 0.397 nan 8.270 nan 0.000 0.429 19 A N -0.660 122.167 122.820 0.012 0.000 1.908 19 A HA -0.157 4.171 4.320 0.013 0.000 0.218 19 A C 2.233 179.831 177.584 0.023 0.000 1.181 19 A CA 1.774 53.793 52.037 -0.029 0.000 0.627 19 A CB -0.827 18.154 19.000 -0.032 0.000 0.818 19 A HN 0.273 nan 8.150 nan 0.000 0.445 20 V N -0.016 119.948 119.914 0.082 0.000 2.307 20 V HA -0.233 3.895 4.120 0.013 0.000 0.245 20 V C 2.547 178.775 176.094 0.223 0.000 1.045 20 V CA 1.817 64.184 62.300 0.112 0.000 1.024 20 V CB -0.815 31.121 31.823 0.187 0.000 0.651 20 V HN 0.565 nan 8.190 nan 0.000 0.449 21 L N -0.035 121.348 121.223 0.266 0.000 2.042 21 L HA -0.229 4.119 4.340 0.013 0.000 0.210 21 L C 2.389 179.394 176.870 0.225 0.000 1.076 21 L CA 1.690 56.712 54.840 0.305 0.000 0.749 21 L CB -0.771 41.399 42.059 0.186 0.000 0.893 21 L HN 0.347 nan 8.230 nan 0.000 0.432 22 D N -0.711 119.764 120.400 0.125 0.000 2.144 22 D HA -0.171 4.477 4.640 0.013 0.000 0.199 22 D C 2.388 178.742 176.300 0.089 0.000 0.984 22 D CA 0.864 54.913 54.000 0.082 0.000 0.834 22 D CB -0.129 40.685 40.800 0.022 0.000 0.955 22 D HN 0.287 nan 8.370 nan 0.000 0.465 23 Q N -0.396 119.445 119.800 0.068 0.000 2.124 23 Q HA -0.096 4.252 4.340 0.013 0.000 0.202 23 Q C 2.208 178.272 176.000 0.107 0.000 0.977 23 Q CA 0.695 56.532 55.803 0.057 0.000 0.850 23 Q CB -0.492 28.230 28.738 -0.027 0.000 0.901 23 Q HN 0.361 nan 8.270 nan 0.000 0.429 24 F N 0.938 121.032 119.950 0.240 0.000 2.171 24 F HA -0.116 4.417 4.527 0.009 0.000 0.300 24 F C 2.406 178.287 175.800 0.134 0.000 1.090 24 F CA 0.892 59.000 58.000 0.179 0.000 1.293 24 F CB -0.834 38.240 39.000 0.123 0.000 1.013 24 F HN 0.052 nan 8.300 nan 0.000 0.486 25 A N -0.021 122.960 122.820 0.269 0.000 1.940 25 A HA -0.236 4.092 4.320 0.013 0.000 0.219 25 A C 2.242 179.905 177.584 0.130 0.000 1.176 25 A CA 1.760 53.897 52.037 0.166 0.000 0.631 25 A CB -0.650 18.420 19.000 0.116 0.000 0.814 25 A HN 0.355 nan 8.150 nan 0.000 0.446 26 K N -1.539 118.935 120.400 0.123 0.000 2.209 26 K HA -0.022 4.305 4.320 0.013 0.000 0.204 26 K C 1.325 177.978 176.600 0.090 0.000 1.048 26 K CA 1.319 57.660 56.287 0.090 0.000 0.940 26 K CB -0.112 32.436 32.500 0.080 0.000 0.729 26 K HN 0.453 nan 8.250 nan 0.000 0.451 27 I N -0.735 119.919 120.570 0.139 0.000 3.939 27 I HA -0.094 4.083 4.170 0.013 0.000 0.313 27 I C 1.553 177.734 176.117 0.107 0.000 1.274 27 I CA 0.304 61.676 61.300 0.120 0.000 1.301 27 I CB 0.719 38.842 38.000 0.205 0.000 1.105 27 I HN -0.201 nan 8.210 nan 0.000 0.427 28 V N 2.342 122.376 119.914 0.199 0.000 2.332 28 V HA -0.175 3.953 4.120 0.013 0.000 0.248 28 V C -0.415 175.717 176.094 0.064 0.000 1.055 28 V CA 2.222 64.648 62.300 0.210 0.000 1.038 28 V CB -1.710 30.259 31.823 0.244 0.000 0.651 28 V HN 0.288 nan 8.190 nan 0.000 0.450 29 P HA -0.121 nan 4.420 nan 0.000 0.216 29 P C 1.800 179.058 177.300 -0.071 0.000 1.150 29 P CA 1.669 64.758 63.100 -0.017 0.000 0.837 29 P CB -0.172 31.523 31.700 -0.009 0.000 0.786 30 T N -0.888 113.593 114.554 -0.122 0.000 2.737 30 T HA -0.089 4.269 4.350 0.013 0.000 0.265 30 T C 1.819 176.357 174.700 -0.270 0.000 1.038 30 T CA 1.241 63.196 62.100 -0.241 0.000 1.144 30 T CB -0.979 67.643 68.868 -0.410 0.000 0.866 30 T HN -0.112 nan 8.240 nan 0.000 0.434 31 V N 1.685 121.450 119.914 -0.248 0.000 2.343 31 V HA -0.107 4.021 4.120 0.013 0.000 0.247 31 V C 2.473 178.454 176.094 -0.188 0.000 1.051 31 V CA 1.371 63.558 62.300 -0.188 0.000 1.036 31 V CB -0.756 30.759 31.823 -0.513 0.000 0.654 31 V HN 0.443 nan 8.190 nan 0.000 0.451 32 L N -0.481 120.642 121.223 -0.166 0.000 2.187 32 L HA -0.200 4.148 4.340 0.013 0.000 0.213 32 L C 2.414 179.193 176.870 -0.152 0.000 1.100 32 L CA 1.574 56.316 54.840 -0.163 0.000 0.765 32 L CB -0.526 41.479 42.059 -0.089 0.000 0.904 32 L HN 0.305 nan 8.230 nan 0.000 0.437 33 K N -0.215 120.122 120.400 -0.106 0.000 2.418 33 K HA 0.031 4.359 4.320 0.013 0.000 0.195 33 K C 0.273 176.853 176.600 -0.034 0.000 1.035 33 K CA -0.000 56.245 56.287 -0.070 0.000 1.003 33 K CB 0.144 32.611 32.500 -0.054 0.000 0.793 33 K HN 0.374 nan 8.250 nan 0.000 0.494 34 E N 1.768 121.968 120.200 -0.000 0.000 2.415 34 E HA -0.040 4.318 4.350 0.013 0.000 0.262 34 E C -0.591 176.072 176.600 0.104 0.000 1.038 34 E CA 0.132 56.605 56.400 0.121 0.000 0.921 34 E CB 0.501 30.394 29.700 0.321 0.000 0.950 34 E HN 0.114 nan 8.360 nan 0.000 0.438 35 E N 0.384 120.686 120.200 0.170 0.000 2.529 35 E HA -0.011 4.347 4.350 0.013 0.000 0.259 35 E C 0.824 177.629 176.600 0.342 0.000 0.966 35 E CA 0.851 57.378 56.400 0.212 0.000 0.937 35 E CB 0.271 30.136 29.700 0.274 0.000 0.923 35 E HN 0.812 nan 8.360 nan 0.000 0.468 36 G N 2.761 111.580 108.800 0.031 0.000 2.179 36 G HA2 -0.329 3.639 3.960 0.013 0.000 0.260 36 G HA3 -0.329 3.639 3.960 0.013 0.000 0.260 36 G C 0.246 174.900 174.900 -0.410 0.000 0.977 36 G CA 0.024 44.984 45.100 -0.234 0.000 0.641 36 G HN 0.671 nan 8.290 nan 0.000 0.533 37 C N 1.958 120.896 119.300 -0.604 0.000 2.394 37 C HA 0.687 5.155 4.460 0.013 0.000 0.362 37 C C 1.174 175.563 174.990 -1.002 0.000 1.268 37 C CA -0.569 57.778 59.018 -1.119 0.000 1.828 37 C CB -0.457 26.648 27.740 -1.060 0.000 2.442 37 C HN 0.422 nan 8.230 nan 0.000 0.549 38 H N 3.735 122.503 119.070 -0.504 0.000 2.512 38 H HA 0.350 4.918 4.556 0.020 0.000 0.276 38 H C 0.709 175.878 175.328 -0.264 0.000 1.126 38 H CA 0.659 56.529 56.048 -0.297 0.000 1.060 38 H CB 0.574 30.208 29.762 -0.213 0.000 1.646 38 H HN 0.938 nan 8.280 nan 0.000 0.571 39 G N 0.376 109.011 108.800 -0.276 0.000 2.341 39 G HA2 0.251 4.219 3.960 0.013 0.000 0.300 39 G HA3 0.251 4.219 3.960 0.013 0.000 0.300 39 G C -2.331 172.485 174.900 -0.140 0.000 1.706 39 G CA -0.843 44.157 45.100 -0.166 0.000 0.916 39 G HN 0.125 nan 8.290 nan 0.000 0.716 40 Y N 0.932 121.102 120.300 -0.217 0.000 2.283 40 Y HA 0.598 5.162 4.550 0.024 0.000 0.329 40 Y C -0.536 175.285 175.900 -0.131 0.000 1.181 40 Y CA -0.018 57.980 58.100 -0.169 0.000 1.283 40 Y CB 1.158 39.523 38.460 -0.158 0.000 1.186 40 Y HN 1.338 nan 8.280 nan 0.000 0.436 41 A N 7.300 129.925 122.820 -0.326 0.000 2.357 41 A HA 0.755 5.083 4.320 0.013 0.000 0.295 41 A C -3.196 174.152 177.584 -0.394 0.000 1.121 41 A CA -1.764 50.114 52.037 -0.265 0.000 0.742 41 A CB 1.412 20.320 19.000 -0.154 0.000 1.181 41 A HN 0.293 nan 8.150 nan 0.000 0.454 42 P HA 0.430 nan 4.420 nan 0.000 0.287 42 P C -0.790 176.372 177.300 -0.230 0.000 1.281 42 P CA 0.001 62.826 63.100 -0.458 0.000 0.781 42 P CB 1.039 32.368 31.700 -0.619 0.000 0.903 43 M N 3.041 122.532 119.600 -0.182 0.000 2.602 43 M HA 0.549 5.037 4.480 0.013 0.000 0.312 43 M C 0.030 176.291 176.300 -0.065 0.000 1.181 43 M CA -1.157 54.083 55.300 -0.101 0.000 0.910 43 M CB 2.120 34.666 32.600 -0.090 0.000 1.723 43 M HN 0.172 nan 8.290 nan 0.000 0.459 44 V N -1.953 117.940 119.914 -0.035 0.000 3.102 44 V HA 0.628 4.756 4.120 0.013 0.000 0.312 44 V C -0.480 175.607 176.094 -0.012 0.000 1.135 44 V CA -1.023 61.269 62.300 -0.014 0.000 1.022 44 V CB 2.075 33.900 31.823 0.003 0.000 1.056 44 V HN 0.762 nan 8.190 nan 0.000 0.436 45 D N 0.548 120.945 120.400 -0.006 0.000 2.423 45 D HA 0.234 4.882 4.640 0.013 0.000 0.238 45 D C -0.597 175.696 176.300 -0.011 0.000 1.142 45 D CA 0.362 54.356 54.000 -0.009 0.000 0.884 45 D CB 1.445 42.241 40.800 -0.008 0.000 1.199 45 D HN 0.846 nan 8.370 nan 0.000 0.438 46 C N 2.142 121.431 119.300 -0.017 0.000 2.346 46 C HA 0.567 5.035 4.460 0.013 0.000 0.326 46 C C 0.068 175.039 174.990 -0.032 0.000 1.224 46 C CA -0.573 58.434 59.018 -0.019 0.000 1.408 46 C CB -0.125 27.606 27.740 -0.016 0.000 2.089 46 C HN 0.616 nan 8.230 nan 0.000 0.456 47 A N 4.300 127.101 122.820 -0.032 0.000 2.438 47 A HA 0.522 4.850 4.320 0.013 0.000 0.280 47 A C 0.960 178.511 177.584 -0.055 0.000 1.160 47 A CA 0.587 52.596 52.037 -0.047 0.000 0.821 47 A CB 0.216 19.194 19.000 -0.036 0.000 1.101 47 A HN 1.568 nan 8.150 nan 0.000 0.515 48 A N 2.659 125.429 122.820 -0.084 0.000 2.348 48 A HA 0.482 4.810 4.320 0.013 0.000 0.224 48 A C 1.559 179.084 177.584 -0.098 0.000 1.227 48 A CA 0.691 52.677 52.037 -0.085 0.000 0.885 48 A CB -0.655 18.285 19.000 -0.100 0.000 0.933 48 A HN 2.457 nan 8.150 nan 0.000 0.506 49 G N 0.093 108.832 108.800 -0.101 0.000 2.341 49 G HA2 -0.122 3.846 3.960 0.013 0.000 0.292 49 G HA3 -0.122 3.846 3.960 0.013 0.000 0.292 49 G C 0.296 175.121 174.900 -0.125 0.000 1.021 49 G CA 0.689 45.734 45.100 -0.093 0.000 0.905 49 G HN 1.724 nan 8.290 nan 0.000 0.508 50 V N -2.549 117.229 119.914 -0.227 0.000 2.667 50 V HA 0.851 4.979 4.120 0.013 0.000 0.308 50 V C 1.365 177.254 176.094 -0.341 0.000 1.048 50 V CA 0.356 62.464 62.300 -0.321 0.000 0.928 50 V CB 1.516 32.977 31.823 -0.604 0.000 1.004 50 V HN 0.946 nan 8.190 nan 0.000 0.444 51 S N 2.931 118.522 115.700 -0.181 0.000 2.447 51 S HA -0.139 4.339 4.470 0.013 0.000 0.233 51 S C 1.346 175.920 174.600 -0.044 0.000 1.006 51 S CA 1.514 59.671 58.200 -0.071 0.000 0.957 51 S CB -0.872 62.343 63.200 0.025 0.000 0.773 51 S HN 1.243 nan 8.310 nan 0.000 0.507 52 F N 1.175 121.125 119.950 0.000 0.000 2.789 52 F HA 0.421 4.956 4.527 0.013 0.000 0.300 52 F C 0.817 176.616 175.800 -0.000 0.000 1.132 52 F CA -0.937 57.063 58.000 -0.000 0.000 1.404 52 F CB -0.657 38.343 39.000 -0.001 0.000 1.114 52 F HN 0.203 nan 8.300 nan 0.000 0.584 53 Q N 1.828 121.418 119.800 -0.349 0.000 2.288 53 Q HA 0.368 4.716 4.340 0.013 0.000 0.254 53 Q C -0.794 175.164 176.000 -0.069 0.000 0.932 53 Q CA -0.338 55.350 55.803 -0.192 0.000 0.902 53 Q CB 1.023 29.585 28.738 -0.293 0.000 1.203 53 Q HN 0.282 nan 8.270 nan 0.000 0.415 54 S N 4.310 120.001 115.700 -0.016 0.000 2.472 54 S HA 0.587 5.065 4.470 0.013 0.000 0.303 54 S C -0.608 173.986 174.600 -0.011 0.000 1.099 54 S CA -0.638 57.558 58.200 -0.007 0.000 1.077 54 S CB 1.061 64.269 63.200 0.015 0.000 1.031 54 S HN 0.628 nan 8.310 nan 0.000 0.487 55 M N 2.368 121.960 119.600 -0.012 0.000 2.465 55 M HA 0.636 5.124 4.480 0.013 0.000 0.316 55 M C -0.810 175.490 176.300 0.001 0.000 1.121 55 M CA -0.770 54.525 55.300 -0.009 0.000 0.934 55 M CB 2.198 34.788 32.600 -0.016 0.000 1.692 55 M HN 0.665 nan 8.290 nan 0.000 0.444 56 A N 3.184 126.008 122.820 0.006 0.000 2.483 56 A HA 0.622 4.950 4.320 0.013 0.000 0.308 56 A C -2.403 175.192 177.584 0.018 0.000 1.291 56 A CA -1.335 50.710 52.037 0.013 0.000 0.774 56 A CB 0.301 19.311 19.000 0.016 0.000 1.134 56 A HN 0.546 nan 8.150 nan 0.000 0.471 57 P HA -0.092 nan 4.420 nan 0.000 0.222 57 P C 0.068 177.391 177.300 0.039 0.000 1.147 57 P CA 1.179 64.294 63.100 0.026 0.000 0.790 57 P CB 0.290 32.004 31.700 0.023 0.000 0.780 58 D N -0.502 119.922 120.400 0.041 0.000 2.889 58 D HA 0.127 4.775 4.640 0.013 0.000 0.243 58 D C 0.164 176.496 176.300 0.054 0.000 1.270 58 D CA 0.332 54.365 54.000 0.054 0.000 0.838 58 D CB -0.107 40.722 40.800 0.048 0.000 1.040 58 D HN 0.177 nan 8.370 nan 0.000 0.480 59 S N -0.722 115.010 115.700 0.052 0.000 2.556 59 S HA 0.675 5.153 4.470 0.013 0.000 0.271 59 S C -0.836 173.794 174.600 0.050 0.000 1.135 59 S CA -0.873 57.358 58.200 0.053 0.000 0.858 59 S CB 1.884 65.106 63.200 0.038 0.000 1.114 59 S HN 0.040 nan 8.310 nan 0.000 0.468 60 I N 1.881 122.484 120.570 0.056 0.000 2.465 60 I HA 0.500 4.678 4.170 0.013 0.000 0.291 60 I C -1.065 175.042 176.117 -0.017 0.000 1.014 60 I CA -1.109 60.205 61.300 0.024 0.000 1.093 60 I CB 2.245 40.289 38.000 0.073 0.000 1.267 60 I HN 0.499 nan 8.210 nan 0.000 0.431 61 V N 6.554 126.430 119.914 -0.062 0.000 2.347 61 V HA 0.381 4.509 4.120 0.013 0.000 0.280 61 V C 0.188 176.185 176.094 -0.161 0.000 1.021 61 V CA -0.609 61.645 62.300 -0.077 0.000 0.847 61 V CB 1.378 33.170 31.823 -0.052 0.000 0.990 61 V HN 0.568 nan 8.190 nan 0.000 0.444 62 M N 6.194 125.680 119.600 -0.190 0.000 2.180 62 M HA 0.523 5.011 4.480 0.013 0.000 0.358 62 M C -0.483 175.705 176.300 -0.186 0.000 1.233 62 M CA -0.135 54.988 55.300 -0.295 0.000 1.114 62 M CB 0.903 33.300 32.600 -0.338 0.000 1.594 62 M HN 0.380 nan 8.290 nan 0.000 0.467 63 I N 3.049 123.496 120.570 -0.205 0.000 2.389 63 I HA 0.377 4.554 4.170 0.013 0.000 0.288 63 I C -0.203 175.837 176.117 -0.129 0.000 0.999 63 I CA -0.407 60.819 61.300 -0.122 0.000 1.129 63 I CB 1.395 39.338 38.000 -0.096 0.000 1.288 63 I HN 0.656 nan 8.210 nan 0.000 0.444 64 E N 5.851 126.021 120.200 -0.050 0.000 2.393 64 E HA 0.576 4.934 4.350 0.013 0.000 0.273 64 E C -1.431 175.139 176.600 -0.050 0.000 0.918 64 E CA -1.076 55.304 56.400 -0.032 0.000 0.773 64 E CB 2.732 32.549 29.700 0.195 0.000 1.275 64 E HN 0.463 nan 8.360 nan 0.000 0.451 65 Q N 1.014 120.672 119.800 -0.238 0.000 2.323 65 Q HA 0.396 4.744 4.340 0.013 0.000 0.271 65 Q C -1.645 174.070 176.000 -0.474 0.000 1.048 65 Q CA -0.603 55.094 55.803 -0.176 0.000 0.792 65 Q CB 2.026 30.710 28.738 -0.090 0.000 1.280 65 Q HN 0.439 nan 8.270 nan 0.000 0.441 66 W N 0.899 122.224 121.300 0.041 0.000 2.819 66 W HA 0.343 5.003 4.660 0.000 0.000 0.337 66 W C 0.905 177.439 176.519 0.024 0.000 1.077 66 W CA -0.444 56.911 57.345 0.017 0.000 1.226 66 W CB 1.381 30.853 29.460 0.020 0.000 1.419 66 W HN 0.676 nan 8.180 nan 0.000 0.502 67 E N 0.941 121.237 120.200 0.160 0.000 2.150 67 E HA -0.093 4.265 4.350 0.013 0.000 0.193 67 E C 0.646 177.288 176.600 0.070 0.000 0.985 67 E CA 1.188 57.604 56.400 0.027 0.000 0.814 67 E CB 0.277 29.845 29.700 -0.220 0.000 0.752 67 E HN 0.348 nan 8.360 nan 0.000 0.466 68 S N -1.376 114.429 115.700 0.175 0.000 2.615 68 S HA 0.176 4.654 4.470 0.013 0.000 0.269 68 S C 0.396 175.124 174.600 0.213 0.000 1.161 68 S CA -0.852 57.475 58.200 0.213 0.000 0.817 68 S CB 0.981 64.351 63.200 0.283 0.000 1.131 68 S HN -0.023 nan 8.310 nan 0.000 0.467 69 I N 1.900 122.549 120.570 0.131 0.000 2.208 69 I HA 0.023 4.201 4.170 0.013 0.000 0.245 69 I C 2.582 178.723 176.117 0.039 0.000 1.097 69 I CA 2.281 63.620 61.300 0.065 0.000 1.363 69 I CB -1.057 36.967 38.000 0.041 0.000 1.051 69 I HN 0.898 nan 8.210 nan 0.000 0.413 70 A N -0.305 122.554 122.820 0.064 0.000 1.917 70 A HA -0.284 4.044 4.320 0.013 0.000 0.219 70 A C 2.297 179.856 177.584 -0.042 0.000 1.182 70 A CA 2.092 54.126 52.037 -0.005 0.000 0.633 70 A CB -1.199 17.784 19.000 -0.029 0.000 0.819 70 A HN 0.664 nan 8.150 nan 0.000 0.448 71 H N -1.590 117.490 119.070 0.015 0.000 2.357 71 H HA -0.089 4.471 4.556 0.006 0.000 0.301 71 H C 2.143 177.332 175.328 -0.232 0.000 1.082 71 H CA 1.598 57.669 56.048 0.038 0.000 1.342 71 H CB -0.228 29.679 29.762 0.240 0.000 1.389 71 H HN 0.445 nan 8.280 nan 0.000 0.511 72 L N 1.737 122.803 121.223 -0.262 0.000 2.017 72 L HA -0.149 4.198 4.340 0.013 0.000 0.208 72 L C 2.118 178.759 176.870 -0.383 0.000 1.073 72 L CA 1.649 56.049 54.840 -0.733 0.000 0.745 72 L CB -0.516 41.232 42.059 -0.519 0.000 0.894 72 L HN 0.143 nan 8.230 nan 0.000 0.432 73 E N -0.464 119.616 120.200 -0.200 0.000 2.085 73 E HA -0.238 4.120 4.350 0.013 0.000 0.194 73 E C 2.156 178.670 176.600 -0.142 0.000 0.994 73 E CA 1.165 57.483 56.400 -0.138 0.000 0.801 73 E CB -0.326 29.321 29.700 -0.088 0.000 0.743 73 E HN 0.670 nan 8.360 nan 0.000 0.453 74 A N 1.442 124.180 122.820 -0.137 0.000 1.902 74 A HA -0.255 4.073 4.320 0.013 0.000 0.217 74 A C 2.053 179.561 177.584 -0.127 0.000 1.181 74 A CA 1.735 53.703 52.037 -0.114 0.000 0.623 74 A CB -0.918 18.026 19.000 -0.092 0.000 0.818 74 A HN 0.429 nan 8.150 nan 0.000 0.443 75 H N 0.135 119.039 119.070 -0.277 0.000 2.357 75 H HA -0.145 4.416 4.556 0.007 0.000 0.296 75 H C 1.752 176.935 175.328 -0.243 0.000 1.108 75 H CA 2.031 57.901 56.048 -0.298 0.000 1.273 75 H CB -0.197 29.137 29.762 -0.712 0.000 1.367 75 H HN 0.438 nan 8.280 nan 0.000 0.498 76 L N 0.493 121.486 121.223 -0.384 0.000 2.291 76 L HA -0.119 4.229 4.340 0.013 0.000 0.214 76 L C 2.050 178.756 176.870 -0.275 0.000 1.120 76 L CA 0.584 55.215 54.840 -0.348 0.000 0.799 76 L CB -0.116 41.842 42.059 -0.168 0.000 0.925 76 L HN 0.259 nan 8.230 nan 0.000 0.446 77 Q N -0.362 119.298 119.800 -0.233 0.000 2.319 77 Q HA 0.080 4.428 4.340 0.013 0.000 0.202 77 Q C 0.839 176.721 176.000 -0.197 0.000 0.896 77 Q CA 0.161 55.859 55.803 -0.174 0.000 0.942 77 Q CB -0.061 28.604 28.738 -0.121 0.000 1.083 77 Q HN 0.476 nan 8.270 nan 0.000 0.510 78 T N -0.931 113.442 114.554 -0.301 0.000 2.898 78 T HA 0.141 4.499 4.350 0.013 0.000 0.301 78 T C -1.582 172.921 174.700 -0.328 0.000 1.049 78 T CA -1.275 60.624 62.100 -0.334 0.000 1.095 78 T CB 1.225 69.750 68.868 -0.571 0.000 0.976 78 T HN -0.070 nan 8.240 nan 0.000 0.539 79 P HA -0.155 nan 4.420 nan 0.000 0.218 79 P C 1.192 178.451 177.300 -0.069 0.000 1.149 79 P CA 1.559 64.607 63.100 -0.087 0.000 0.817 79 P CB -0.306 31.391 31.700 -0.004 0.000 0.785 80 H N -1.812 117.252 119.070 -0.009 0.000 2.421 80 H HA 0.027 4.590 4.556 0.011 0.000 0.298 80 H C 1.865 177.210 175.328 0.028 0.000 1.087 80 H CA 1.011 57.068 56.048 0.015 0.000 1.330 80 H CB -0.980 28.794 29.762 0.021 0.000 1.388 80 H HN -0.045 nan 8.280 nan 0.000 0.526 81 M N 1.109 120.512 119.600 -0.329 0.000 2.236 81 M HA 0.018 4.506 4.480 0.013 0.000 0.266 81 M C 1.918 178.208 176.300 -0.016 0.000 1.070 81 M CA 1.123 56.328 55.300 -0.157 0.000 1.137 81 M CB -0.459 31.906 32.600 -0.390 0.000 1.378 81 M HN 0.293 nan 8.290 nan 0.000 0.426 82 K N 0.610 120.959 120.400 -0.084 0.000 2.063 82 K HA -0.071 4.257 4.320 0.013 0.000 0.208 82 K C 2.126 178.721 176.600 -0.010 0.000 1.048 82 K CA 1.576 57.839 56.287 -0.041 0.000 0.928 82 K CB -0.307 32.156 32.500 -0.062 0.000 0.713 82 K HN 0.290 nan 8.250 nan 0.000 0.442 83 A N 0.823 123.649 122.820 0.010 0.000 1.930 83 A HA -0.196 4.132 4.320 0.013 0.000 0.217 83 A C 2.072 179.663 177.584 0.013 0.000 1.175 83 A CA 1.240 53.286 52.037 0.016 0.000 0.627 83 A CB -0.732 18.293 19.000 0.041 0.000 0.815 83 A HN 0.463 nan 8.150 nan 0.000 0.443 84 Y N 1.253 121.522 120.300 -0.051 0.000 2.097 84 Y HA -0.225 4.333 4.550 0.014 0.000 0.282 84 Y C 2.629 178.475 175.900 -0.090 0.000 1.152 84 Y CA 2.077 60.125 58.100 -0.087 0.000 1.136 84 Y CB -0.494 37.907 38.460 -0.098 0.000 0.975 84 Y HN 0.274 nan 8.280 nan 0.000 0.498 85 S N -0.025 115.598 115.700 -0.129 0.000 2.368 85 S HA -0.229 4.249 4.470 0.013 0.000 0.225 85 S C 1.832 176.306 174.600 -0.209 0.000 1.030 85 S CA 1.485 59.570 58.200 -0.192 0.000 0.999 85 S CB -0.426 62.774 63.200 0.000 0.000 0.844 85 S HN 0.584 nan 8.310 nan 0.000 0.459 86 E N 1.935 122.054 120.200 -0.136 0.000 2.077 86 E HA -0.054 4.303 4.350 0.013 0.000 0.193 86 E C 1.941 178.455 176.600 -0.143 0.000 0.989 86 E CA 1.340 57.673 56.400 -0.111 0.000 0.800 86 E CB -0.488 29.172 29.700 -0.067 0.000 0.746 86 E HN 0.409 nan 8.360 nan 0.000 0.452 87 A N 0.128 122.836 122.820 -0.187 0.000 2.015 87 A HA -0.082 4.246 4.320 0.013 0.000 0.219 87 A C 2.141 179.593 177.584 -0.219 0.000 1.163 87 A CA 1.644 53.574 52.037 -0.178 0.000 0.646 87 A CB -0.451 18.448 19.000 -0.168 0.000 0.806 87 A HN 0.413 nan 8.150 nan 0.000 0.448 88 V N -2.032 117.674 119.914 -0.347 0.000 3.483 88 V HA 0.115 4.243 4.120 0.013 0.000 0.301 88 V C 1.583 177.562 176.094 -0.193 0.000 1.389 88 V CA 0.718 62.833 62.300 -0.308 0.000 1.101 88 V CB -0.590 30.912 31.823 -0.535 0.000 0.971 88 V HN 0.649 nan 8.190 nan 0.000 0.434 89 K N 1.647 121.952 120.400 -0.159 0.000 2.211 89 K HA -0.014 4.314 4.320 0.013 0.000 0.204 89 K C 1.708 178.263 176.600 -0.076 0.000 1.047 89 K CA 1.942 58.167 56.287 -0.103 0.000 0.935 89 K CB -0.562 31.889 32.500 -0.082 0.000 0.728 89 K HN 0.515 nan 8.250 nan 0.000 0.452 90 G N 0.604 109.367 108.800 -0.062 0.000 3.088 90 G HA2 -0.030 3.938 3.960 0.013 0.000 0.217 90 G HA3 -0.030 3.938 3.960 0.013 0.000 0.217 90 G C 0.535 175.374 174.900 -0.101 0.000 1.159 90 G CA -0.028 45.043 45.100 -0.049 0.000 0.760 90 G HN 0.269 nan 8.290 nan 0.000 0.550 91 D N -0.350 119.998 120.400 -0.088 0.000 2.454 91 D HA 0.111 4.759 4.640 0.013 0.000 0.219 91 D C 0.512 176.744 176.300 -0.113 0.000 1.081 91 D CA 0.234 54.172 54.000 -0.103 0.000 0.867 91 D CB 1.378 42.217 40.800 0.065 0.000 1.054 91 D HN 0.050 nan 8.370 nan 0.000 0.500 92 V N 1.968 121.837 119.914 -0.076 0.000 2.472 92 V HA 0.240 4.368 4.120 0.013 0.000 0.290 92 V C 1.291 177.362 176.094 -0.038 0.000 1.037 92 V CA -0.364 61.920 62.300 -0.027 0.000 0.908 92 V CB 2.522 34.351 31.823 0.009 0.000 0.985 92 V HN -0.050 nan 8.190 nan 0.000 0.454 93 L N 2.715 123.927 121.223 -0.018 0.000 2.286 93 L HA 0.356 4.704 4.340 0.013 0.000 0.203 93 L C 0.746 177.619 176.870 0.004 0.000 1.068 93 L CA 0.537 55.367 54.840 -0.017 0.000 0.811 93 L CB 0.280 42.329 42.059 -0.017 0.000 0.989 93 L HN 0.902 nan 8.230 nan 0.000 0.467 94 E N -1.053 119.162 120.200 0.024 0.000 2.422 94 E HA 0.483 4.841 4.350 0.013 0.000 0.280 94 E C -1.318 175.315 176.600 0.054 0.000 1.091 94 E CA -0.756 55.664 56.400 0.033 0.000 0.849 94 E CB 1.514 31.229 29.700 0.025 0.000 1.353 94 E HN -0.123 nan 8.360 nan 0.000 0.449 95 M N 1.431 121.065 119.600 0.057 0.000 2.518 95 M HA 0.421 4.909 4.480 0.013 0.000 0.300 95 M C -1.175 175.157 176.300 0.053 0.000 1.175 95 M CA -0.733 54.609 55.300 0.070 0.000 0.890 95 M CB 2.490 35.145 32.600 0.092 0.000 1.710 95 M HN 0.557 nan 8.290 nan 0.000 0.453 96 N N 3.189 121.919 118.700 0.049 0.000 2.442 96 N HA 0.564 5.312 4.740 0.013 0.000 0.274 96 N C -2.053 173.482 175.510 0.041 0.000 1.002 96 N CA -0.297 52.777 53.050 0.039 0.000 0.910 96 N CB 1.321 39.827 38.487 0.031 0.000 1.244 96 N HN 0.635 nan 8.380 nan 0.000 0.492 97 I N 3.703 124.298 120.570 0.042 0.000 2.382 97 I HA 0.388 4.566 4.170 0.013 0.000 0.286 97 I C -0.084 176.057 176.117 0.040 0.000 1.002 97 I CA -0.736 60.592 61.300 0.046 0.000 1.135 97 I CB 1.347 39.379 38.000 0.054 0.000 1.288 97 I HN 0.271 nan 8.210 nan 0.000 0.448 98 R N 7.047 127.571 120.500 0.039 0.000 2.532 98 R HA 0.669 5.017 4.340 0.013 0.000 0.295 98 R C -0.866 175.462 176.300 0.047 0.000 0.968 98 R CA -0.795 55.327 56.100 0.037 0.000 0.916 98 R CB 2.185 32.502 30.300 0.030 0.000 1.124 98 R HN 0.550 nan 8.270 nan 0.000 0.463 99 I N 4.446 125.042 120.570 0.045 0.000 2.355 99 I HA 0.367 4.545 4.170 0.013 0.000 0.288 99 I C -0.295 175.849 176.117 0.045 0.000 0.999 99 I CA -0.551 60.781 61.300 0.055 0.000 1.163 99 I CB 1.189 39.221 38.000 0.052 0.000 1.316 99 I HN 0.251 nan 8.210 nan 0.000 0.454 100 L N 6.577 127.829 121.223 0.049 0.000 2.341 100 L HA 0.577 4.925 4.340 0.013 0.000 0.267 100 L C -0.516 176.375 176.870 0.035 0.000 1.009 100 L CA -0.703 54.158 54.840 0.036 0.000 0.819 100 L CB 2.104 44.180 42.059 0.029 0.000 1.323 100 L HN 0.591 nan 8.230 nan 0.000 0.425 101 Q N 0.370 120.185 119.800 0.025 0.000 2.458 101 Q HA 0.690 5.038 4.340 0.013 0.000 0.282 101 Q C -2.686 173.322 176.000 0.012 0.000 1.106 101 Q CA -2.099 53.717 55.803 0.021 0.000 0.814 101 Q CB 0.874 29.624 28.738 0.020 0.000 1.425 101 Q HN 0.300 nan 8.270 nan 0.000 0.437 102 P HA 0.130 nan 4.420 nan 0.000 0.264 102 P C -0.294 177.008 177.300 0.003 0.000 1.183 102 P CA 0.188 63.290 63.100 0.002 0.000 0.763 102 P CB 0.460 32.159 31.700 -0.002 0.000 0.807 103 G N 0.000 108.801 108.800 0.001 0.000 5.446 103 G HA2 0.000 3.968 3.960 0.013 0.000 0.244 103 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 103 G CA 0.000 45.101 45.100 0.001 0.000 0.502 103 G HN 0.000 nan 8.290 nan 0.000 0.925