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 1mgw_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASVKAVGRVc YSALPSQAHD TLDLIDEGGP FPYSQDGVVF QNREGLLPAH DATA SEQUENCE STGYYHEYTV ITPGSPTRGA RRIITGQQWQ EDYYTADHYA SFRRVDFAc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.037 52.037 0.001 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 S N -0.563 115.136 115.700 -0.001 0.000 2.554 2 S HA 0.390 4.857 4.470 -0.006 0.000 0.290 2 S C -0.112 174.493 174.600 0.008 0.000 1.309 2 S CA 0.662 58.862 58.200 0.000 0.000 1.047 2 S CB -0.040 63.158 63.200 -0.004 0.000 0.828 2 S HN 1.838 nan 8.310 nan 0.000 0.509 3 V N 4.583 124.504 119.914 0.012 0.000 2.925 3 V HA 0.425 4.542 4.120 -0.006 0.000 0.311 3 V C 0.434 176.543 176.094 0.026 0.000 1.104 3 V CA -0.897 61.416 62.300 0.022 0.000 0.954 3 V CB 2.253 34.092 31.823 0.027 0.000 1.022 3 V HN 0.949 nan 8.190 nan 0.000 0.427 4 K N 1.779 122.198 120.400 0.032 0.000 2.305 4 K HA 0.406 4.723 4.320 -0.006 0.000 0.199 4 K C 0.354 176.986 176.600 0.054 0.000 1.047 4 K CA 0.943 57.253 56.287 0.038 0.000 0.976 4 K CB 0.409 32.932 32.500 0.037 0.000 0.765 4 K HN 0.765 nan 8.250 nan 0.000 0.474 5 A N 0.133 122.991 122.820 0.064 0.000 2.594 5 A HA 0.519 4.836 4.320 -0.006 0.000 0.295 5 A C -0.814 176.830 177.584 0.100 0.000 1.071 5 A CA -0.714 51.377 52.037 0.089 0.000 0.685 5 A CB 1.340 20.395 19.000 0.091 0.000 1.285 5 A HN -0.138 nan 8.150 nan 0.000 0.405 6 V N 1.251 121.248 119.914 0.140 0.000 2.775 6 V HA 0.513 4.630 4.120 -0.006 0.000 0.299 6 V C 1.442 177.631 176.094 0.157 0.000 1.062 6 V CA 0.510 62.908 62.300 0.164 0.000 1.063 6 V CB 1.339 33.316 31.823 0.257 0.000 0.994 6 V HN 1.251 nan 8.190 nan 0.000 0.483 7 G N 3.504 112.389 108.800 0.143 0.000 2.653 7 G HA2 0.439 4.396 3.960 -0.006 0.000 0.265 7 G HA3 0.439 4.396 3.960 -0.006 0.000 0.265 7 G C -0.279 174.702 174.900 0.136 0.000 1.237 7 G CA -0.561 44.610 45.100 0.118 0.000 0.946 7 G HN 0.580 nan 8.290 nan 0.000 0.522 8 R N -1.618 118.943 120.500 0.102 0.000 2.807 8 R HA 0.617 4.954 4.340 -0.006 0.000 0.276 8 R C -1.607 174.734 176.300 0.068 0.000 0.979 8 R CA -0.789 55.364 56.100 0.088 0.000 0.928 8 R CB 2.197 32.538 30.300 0.068 0.000 1.191 8 R HN 0.394 nan 8.270 nan 0.000 0.471 9 V N 1.716 121.660 119.914 0.049 0.000 2.623 9 V HA 0.268 4.385 4.120 -0.006 0.000 0.304 9 V C -0.387 175.693 176.094 -0.023 0.000 1.054 9 V CA -0.681 61.633 62.300 0.022 0.000 0.882 9 V CB 1.609 33.460 31.823 0.046 0.000 1.002 9 V HN 0.880 nan 8.190 nan 0.000 0.424 10 c N 5.956 124.544 118.600 -0.020 0.000 2.642 10 c HA 0.109 4.676 4.570 -0.006 0.000 0.420 10 c C 1.577 175.640 174.090 -0.045 0.000 1.349 10 c CA 0.366 56.684 56.329 -0.017 0.000 1.821 10 c CB -0.530 41.984 42.510 0.007 0.000 2.637 10 c HN 1.053 nan 8.230 nan 0.000 0.605 11 Y N 3.265 123.447 120.300 -0.197 0.000 2.102 11 Y HA -0.288 4.258 4.550 -0.006 0.000 0.280 11 Y C 2.563 178.456 175.900 -0.011 0.000 1.178 11 Y CA 2.559 60.532 58.100 -0.211 0.000 1.146 11 Y CB -0.207 38.050 38.460 -0.338 0.000 0.968 11 Y HN 0.784 nan 8.280 nan 0.000 0.504 12 S N -0.356 115.410 115.700 0.110 0.000 2.474 12 S HA -0.049 4.417 4.470 -0.006 0.000 0.235 12 S C 1.829 176.419 174.600 -0.018 0.000 0.997 12 S CA 0.637 58.880 58.200 0.072 0.000 0.949 12 S CB -0.637 62.615 63.200 0.087 0.000 0.766 12 S HN 0.517 nan 8.310 nan 0.000 0.517 13 A N 0.581 123.359 122.820 -0.070 0.000 2.308 13 A HA 0.515 4.831 4.320 -0.006 0.000 0.217 13 A C 0.784 178.243 177.584 -0.208 0.000 1.216 13 A CA -0.396 51.579 52.037 -0.103 0.000 0.864 13 A CB -0.264 18.697 19.000 -0.066 0.000 0.902 13 A HN 0.514 nan 8.150 nan 0.000 0.499 14 L N 1.605 122.626 121.223 -0.336 0.000 2.467 14 L HA 0.200 4.536 4.340 -0.006 0.000 0.270 14 L C -1.767 174.736 176.870 -0.611 0.000 1.205 14 L CA -1.708 52.789 54.840 -0.571 0.000 0.828 14 L CB 0.237 41.843 42.059 -0.755 0.000 1.101 14 L HN 0.163 nan 8.230 nan 0.000 0.479 15 P HA 0.020 nan 4.420 nan 0.000 0.272 15 P C 0.337 177.287 177.300 -0.583 0.000 1.223 15 P CA -0.342 62.505 63.100 -0.422 0.000 0.784 15 P CB 0.864 32.401 31.700 -0.271 0.000 0.923 16 S N 1.601 117.062 115.700 -0.399 0.000 2.400 16 S HA -0.251 4.216 4.470 -0.006 0.000 0.232 16 S C 1.674 176.120 174.600 -0.255 0.000 1.025 16 S CA 1.194 59.189 58.200 -0.341 0.000 0.993 16 S CB -0.876 62.252 63.200 -0.121 0.000 0.808 16 S HN 0.374 nan 8.310 nan 0.000 0.478 17 Q N 1.754 121.438 119.800 -0.194 0.000 2.170 17 Q HA 0.230 4.567 4.340 -0.006 0.000 0.203 17 Q C 2.418 178.349 176.000 -0.115 0.000 0.976 17 Q CA 1.492 57.234 55.803 -0.102 0.000 0.858 17 Q CB -0.850 27.856 28.738 -0.054 0.000 0.907 17 Q HN 0.771 nan 8.270 nan 0.000 0.433 18 A N -0.162 122.502 122.820 -0.260 0.000 1.930 18 A HA -0.195 4.121 4.320 -0.006 0.000 0.217 18 A C 1.547 179.049 177.584 -0.137 0.000 1.175 18 A CA 1.417 53.307 52.037 -0.245 0.000 0.627 18 A CB -0.714 17.978 19.000 -0.514 0.000 0.815 18 A HN 0.527 nan 8.150 nan 0.000 0.443 19 H N -0.265 118.685 119.070 -0.200 0.000 2.353 19 H HA -0.127 4.426 4.556 -0.006 0.000 0.300 19 H C 1.538 176.852 175.328 -0.022 0.000 1.090 19 H CA 0.888 56.860 56.048 -0.127 0.000 1.327 19 H CB 0.023 29.694 29.762 -0.152 0.000 1.383 19 H HN 0.413 nan 8.280 nan 0.000 0.508 20 D N 0.037 120.486 120.400 0.082 0.000 2.123 20 D HA -0.126 4.511 4.640 -0.006 0.000 0.196 20 D C 2.126 178.469 176.300 0.072 0.000 0.992 20 D CA 1.477 55.515 54.000 0.064 0.000 0.833 20 D CB -0.563 40.261 40.800 0.040 0.000 0.954 20 D HN 0.339 nan 8.370 nan 0.000 0.455 21 T N 1.242 115.843 114.554 0.077 0.000 2.708 21 T HA -0.082 4.265 4.350 -0.006 0.000 0.266 21 T C 2.258 177.004 174.700 0.077 0.000 1.037 21 T CA 0.573 62.739 62.100 0.110 0.000 1.146 21 T CB -0.318 68.625 68.868 0.124 0.000 0.865 21 T HN 0.120 nan 8.240 nan 0.000 0.435 22 L N 0.910 122.182 121.223 0.081 0.000 2.042 22 L HA -0.143 4.194 4.340 -0.006 0.000 0.210 22 L C 2.521 179.422 176.870 0.051 0.000 1.076 22 L CA 1.205 56.093 54.840 0.081 0.000 0.749 22 L CB -0.602 41.567 42.059 0.184 0.000 0.893 22 L HN 0.178 nan 8.230 nan 0.000 0.432 23 D N 0.107 120.545 120.400 0.064 0.000 2.117 23 D HA -0.157 4.480 4.640 -0.006 0.000 0.197 23 D C 2.399 178.696 176.300 -0.005 0.000 0.987 23 D CA 1.169 55.186 54.000 0.028 0.000 0.829 23 D CB -0.182 40.637 40.800 0.033 0.000 0.961 23 D HN 0.276 nan 8.370 nan 0.000 0.460 24 L N 0.469 121.695 121.223 0.005 0.000 2.083 24 L HA -0.138 4.199 4.340 -0.006 0.000 0.209 24 L C 2.497 179.364 176.870 -0.005 0.000 1.083 24 L CA 0.632 55.441 54.840 -0.051 0.000 0.752 24 L CB -0.285 41.774 42.059 0.000 0.000 0.899 24 L HN 0.028 nan 8.230 nan 0.000 0.433 25 I N -0.310 120.281 120.570 0.035 0.000 2.179 25 I HA -0.296 3.870 4.170 -0.006 0.000 0.242 25 I C 2.119 178.227 176.117 -0.015 0.000 1.088 25 I CA 1.215 62.492 61.300 -0.038 0.000 1.357 25 I CB -0.421 37.396 38.000 -0.305 0.000 1.051 25 I HN 0.243 nan 8.210 nan 0.000 0.409 26 D N 0.740 121.120 120.400 -0.033 0.000 2.123 26 D HA -0.166 4.470 4.640 -0.006 0.000 0.196 26 D C 1.985 178.269 176.300 -0.026 0.000 0.992 26 D CA 1.177 55.158 54.000 -0.032 0.000 0.833 26 D CB -0.200 40.578 40.800 -0.036 0.000 0.954 26 D HN 0.323 nan 8.370 nan 0.000 0.455 27 E N -0.528 119.646 120.200 -0.043 0.000 2.489 27 E HA 0.140 4.486 4.350 -0.006 0.000 0.193 27 E C 1.262 177.818 176.600 -0.075 0.000 1.057 27 E CA 0.469 56.833 56.400 -0.060 0.000 0.866 27 E CB 0.390 30.043 29.700 -0.079 0.000 0.916 27 E HN 0.305 nan 8.360 nan 0.000 0.500 28 G N 0.804 109.577 108.800 -0.046 0.000 2.147 28 G HA2 -0.181 3.775 3.960 -0.006 0.000 0.244 28 G HA3 -0.181 3.775 3.960 -0.006 0.000 0.244 28 G C 0.632 175.391 174.900 -0.235 0.000 1.005 28 G CA 0.471 45.576 45.100 0.009 0.000 0.713 28 G HN 0.759 nan 8.290 nan 0.000 0.515 29 G N -1.117 107.269 108.800 -0.690 0.000 2.409 29 G HA2 0.399 4.355 3.960 -0.006 0.000 0.421 29 G HA3 0.399 4.355 3.960 -0.006 0.000 0.421 29 G C -2.504 172.073 174.900 -0.537 0.000 1.259 29 G CA 0.106 44.477 45.100 -1.215 0.000 1.011 29 G HN 1.016 nan 8.290 nan 0.000 0.497 30 P HA 0.608 nan 4.420 nan 0.000 0.278 30 P C -0.949 176.108 177.300 -0.406 0.000 1.238 30 P CA -0.193 62.681 63.100 -0.377 0.000 0.794 30 P CB 0.635 32.243 31.700 -0.153 0.000 0.955 31 F N 2.309 122.300 119.950 0.068 0.000 2.421 31 F HA 0.311 4.835 4.527 -0.005 0.000 0.337 31 F C -0.579 175.254 175.800 0.055 0.000 1.105 31 F CA -1.818 56.243 58.000 0.102 0.000 1.049 31 F CB 1.231 40.331 39.000 0.167 0.000 1.139 31 F HN 0.274 nan 8.300 nan 0.000 0.479 32 P HA -0.047 nan 4.420 nan 0.000 0.227 32 P C -0.735 176.432 177.300 -0.222 0.000 1.161 32 P CA 1.126 64.209 63.100 -0.028 0.000 0.788 32 P CB 0.280 31.963 31.700 -0.030 0.000 0.822 33 Y N -0.402 119.993 120.300 0.158 0.000 2.462 33 Y HA 0.210 4.757 4.550 -0.005 0.000 0.346 33 Y C 1.983 177.943 175.900 0.101 0.000 0.976 33 Y CA -0.476 57.689 58.100 0.109 0.000 1.044 33 Y CB 1.755 40.267 38.460 0.087 0.000 1.230 33 Y HN -0.241 nan 8.280 nan 0.000 0.455 34 S N 0.232 116.067 115.700 0.226 0.000 2.400 34 S HA -0.222 4.245 4.470 -0.006 0.000 0.232 34 S C 1.034 175.704 174.600 0.116 0.000 1.025 34 S CA 1.604 59.892 58.200 0.147 0.000 0.993 34 S CB -0.201 63.069 63.200 0.117 0.000 0.808 34 S HN 0.854 nan 8.310 nan 0.000 0.478 35 Q N 0.998 120.871 119.800 0.122 0.000 2.444 35 Q HA 0.130 4.467 4.340 -0.006 0.000 0.206 35 Q C -0.613 175.376 176.000 -0.019 0.000 0.948 35 Q CA 0.006 55.843 55.803 0.057 0.000 0.946 35 Q CB -0.090 28.688 28.738 0.066 0.000 1.027 35 Q HN 0.552 nan 8.270 nan 0.000 0.513 36 D N 0.481 120.872 120.400 -0.014 0.000 2.450 36 D HA 0.104 4.741 4.640 -0.006 0.000 0.247 36 D C 1.111 177.153 176.300 -0.430 0.000 1.162 36 D CA 1.186 55.056 54.000 -0.217 0.000 0.879 36 D CB 0.946 41.677 40.800 -0.115 0.000 1.163 36 D HN 0.370 nan 8.370 nan 0.000 0.472 37 G N 0.921 109.247 108.800 -0.791 0.000 2.195 37 G HA2 -0.251 3.706 3.960 -0.006 0.000 0.224 37 G HA3 -0.251 3.706 3.960 -0.006 0.000 0.224 37 G C 0.502 175.281 174.900 -0.202 0.000 0.990 37 G CA 0.129 44.854 45.100 -0.625 0.000 0.639 37 G HN 0.735 nan 8.290 nan 0.000 0.514 38 V N -0.392 119.434 119.914 -0.147 0.000 3.096 38 V HA 0.669 4.786 4.120 -0.006 0.000 0.306 38 V C 1.398 177.494 176.094 0.004 0.000 1.088 38 V CA -0.522 61.770 62.300 -0.014 0.000 1.129 38 V CB 1.354 33.170 31.823 -0.011 0.000 1.014 38 V HN 0.676 nan 8.190 nan 0.000 0.486 39 V N 3.722 123.619 119.914 -0.028 0.000 2.673 39 V HA 0.128 4.245 4.120 -0.006 0.000 0.303 39 V C 0.040 176.117 176.094 -0.028 0.000 1.046 39 V CA 0.367 62.559 62.300 -0.180 0.000 1.126 39 V CB 0.359 32.094 31.823 -0.145 0.000 0.934 39 V HN 0.823 nan 8.190 nan 0.000 0.487 40 F N 4.324 124.193 119.950 -0.136 0.000 2.415 40 F HA 0.333 4.857 4.527 -0.004 0.000 0.348 40 F C 1.250 177.017 175.800 -0.053 0.000 1.119 40 F CA -0.302 57.645 58.000 -0.087 0.000 1.069 40 F CB 1.326 40.301 39.000 -0.042 0.000 1.124 40 F HN 0.556 nan 8.300 nan 0.000 0.472 41 Q N 3.114 122.469 119.800 -0.741 0.000 2.432 41 Q HA -0.085 4.251 4.340 -0.006 0.000 0.205 41 Q C 0.407 175.968 176.000 -0.732 0.000 0.945 41 Q CA 0.453 55.922 55.803 -0.556 0.000 0.924 41 Q CB -0.197 28.321 28.738 -0.366 0.000 1.016 41 Q HN 0.849 nan 8.270 nan 0.000 0.503 42 N N 1.137 118.895 118.700 -1.570 0.000 2.727 42 N HA -0.207 4.529 4.740 -0.006 0.000 0.249 42 N C 0.216 175.473 175.510 -0.421 0.000 1.048 42 N CA 0.479 53.000 53.050 -0.883 0.000 0.714 42 N CB -0.660 37.569 38.487 -0.429 0.000 0.959 42 N HN 0.285 nan 8.380 nan 0.000 0.544 43 R N 0.028 120.283 120.500 -0.409 0.000 2.148 43 R HA -0.067 4.269 4.340 -0.006 0.000 0.227 43 R C 1.080 177.305 176.300 -0.126 0.000 1.103 43 R CA 1.621 57.589 56.100 -0.220 0.000 0.983 43 R CB -0.041 30.142 30.300 -0.195 0.000 0.874 43 R HN 0.583 nan 8.270 nan 0.000 0.451 44 E N -0.501 119.649 120.200 -0.083 0.000 2.481 44 E HA 0.054 4.400 4.350 -0.006 0.000 0.195 44 E C 0.733 177.319 176.600 -0.023 0.000 1.047 44 E CA 0.352 56.739 56.400 -0.022 0.000 0.867 44 E CB 0.414 30.138 29.700 0.041 0.000 0.858 44 E HN 0.456 nan 8.360 nan 0.000 0.513 45 G N 1.558 110.324 108.800 -0.057 0.000 2.198 45 G HA2 -0.297 3.660 3.960 -0.006 0.000 0.260 45 G HA3 -0.297 3.660 3.960 -0.006 0.000 0.260 45 G C 0.690 175.568 174.900 -0.036 0.000 1.025 45 G CA 0.307 45.372 45.100 -0.059 0.000 0.769 45 G HN 0.288 nan 8.290 nan 0.000 0.507 46 L N -1.336 119.883 121.223 -0.008 0.000 2.240 46 L HA 0.292 4.628 4.340 -0.006 0.000 0.211 46 L C 1.640 178.454 176.870 -0.094 0.000 1.106 46 L CA 0.642 55.502 54.840 0.033 0.000 0.793 46 L CB -0.182 42.015 42.059 0.231 0.000 0.927 46 L HN 0.283 nan 8.230 nan 0.000 0.446 47 L N -0.878 120.194 121.223 -0.253 0.000 2.334 47 L HA 0.437 4.774 4.340 -0.006 0.000 0.270 47 L C -2.234 174.549 176.870 -0.146 0.000 1.018 47 L CA -2.277 52.335 54.840 -0.379 0.000 0.811 47 L CB 0.645 42.182 42.059 -0.870 0.000 1.271 47 L HN -0.301 nan 8.230 nan 0.000 0.443 48 P HA -0.020 nan 4.420 nan 0.000 0.264 48 P C -0.722 176.479 177.300 -0.164 0.000 1.183 48 P CA -0.065 63.000 63.100 -0.058 0.000 0.763 48 P CB 0.454 32.176 31.700 0.037 0.000 0.807 49 A N 4.179 126.826 122.820 -0.288 0.000 2.492 49 A HA 0.278 4.595 4.320 -0.006 0.000 0.254 49 A C 0.025 177.238 177.584 -0.619 0.000 1.091 49 A CA 0.500 52.363 52.037 -0.291 0.000 0.768 49 A CB -0.389 18.490 19.000 -0.202 0.000 1.028 49 A HN 0.571 nan 8.150 nan 0.000 0.498 50 H N 0.623 119.603 119.070 -0.151 0.000 2.966 50 H HA 0.375 4.928 4.556 -0.005 0.000 0.330 50 H C -0.201 175.055 175.328 -0.121 0.000 1.292 50 H CA -0.641 55.237 56.048 -0.283 0.000 1.127 50 H CB 1.549 30.814 29.762 -0.829 0.000 1.863 50 H HN 0.641 nan 8.280 nan 0.000 0.543 51 S N 0.347 116.091 115.700 0.074 0.000 2.579 51 S HA 0.066 4.533 4.470 -0.006 0.000 0.275 51 S C 0.155 174.799 174.600 0.074 0.000 1.345 51 S CA -0.249 57.986 58.200 0.058 0.000 1.031 51 S CB 0.340 63.579 63.200 0.065 0.000 0.892 51 S HN 0.423 nan 8.310 nan 0.000 0.529 52 T N 2.409 116.986 114.554 0.038 0.000 2.871 52 T HA 0.392 4.739 4.350 -0.006 0.000 0.296 52 T C 1.377 176.096 174.700 0.032 0.000 0.998 52 T CA 1.178 63.292 62.100 0.022 0.000 1.162 52 T CB -0.003 68.861 68.868 -0.007 0.000 0.947 52 T HN 1.035 nan 8.240 nan 0.000 0.536 53 G N 2.495 111.300 108.800 0.009 0.000 2.201 53 G HA2 -0.286 3.671 3.960 -0.006 0.000 0.212 53 G HA3 -0.286 3.671 3.960 -0.006 0.000 0.212 53 G C 0.613 175.527 174.900 0.023 0.000 0.994 53 G CA 0.264 45.359 45.100 -0.009 0.000 0.644 53 G HN 0.746 nan 8.290 nan 0.000 0.508 54 Y N 0.625 120.852 120.300 -0.122 0.000 2.242 54 Y HA 0.352 4.899 4.550 -0.004 0.000 0.291 54 Y C 1.074 176.826 175.900 -0.245 0.000 1.137 54 Y CA 1.438 59.386 58.100 -0.253 0.000 1.181 54 Y CB 0.080 38.250 38.460 -0.483 0.000 0.989 54 Y HN 0.334 nan 8.280 nan 0.000 0.527 55 Y N -0.415 119.981 120.300 0.160 0.000 2.387 55 Y HA 0.447 4.993 4.550 -0.006 0.000 0.336 55 Y C -0.547 175.249 175.900 -0.173 0.000 1.067 55 Y CA -0.944 57.253 58.100 0.161 0.000 1.114 55 Y CB 1.216 39.881 38.460 0.341 0.000 1.208 55 Y HN -0.078 nan 8.280 nan 0.000 0.458 56 H N -0.381 118.894 119.070 0.342 0.000 2.797 56 H HA 0.424 4.977 4.556 -0.005 0.000 0.372 56 H C -1.169 174.207 175.328 0.080 0.000 1.168 56 H CA -1.305 54.833 56.048 0.150 0.000 1.163 56 H CB 1.857 31.663 29.762 0.072 0.000 1.778 56 H HN 0.631 nan 8.280 nan 0.000 0.551 57 E N 0.904 121.047 120.200 -0.095 0.000 2.256 57 E HA 0.580 4.927 4.350 -0.006 0.000 0.267 57 E C -1.554 174.759 176.600 -0.479 0.000 0.892 57 E CA -0.945 55.400 56.400 -0.092 0.000 0.775 57 E CB 2.163 31.907 29.700 0.074 0.000 1.207 57 E HN 0.490 nan 8.360 nan 0.000 0.420 58 Y N 0.164 120.502 120.300 0.064 0.000 2.470 58 Y HA 0.268 4.815 4.550 -0.005 0.000 0.341 58 Y C -0.200 175.732 175.900 0.053 0.000 1.021 58 Y CA -1.155 56.956 58.100 0.019 0.000 1.025 58 Y CB 2.524 40.994 38.460 0.017 0.000 1.266 58 Y HN 0.465 nan 8.280 nan 0.000 0.448 59 T N 2.670 117.340 114.554 0.194 0.000 2.940 59 T HA 0.240 4.586 4.350 -0.006 0.000 0.309 59 T C -0.206 174.590 174.700 0.161 0.000 1.056 59 T CA -0.125 62.050 62.100 0.126 0.000 1.137 59 T CB 0.290 69.258 68.868 0.168 0.000 0.976 59 T HN 0.323 nan 8.240 nan 0.000 0.547 60 V N 5.022 124.988 119.914 0.086 0.000 2.334 60 V HA 0.301 4.417 4.120 -0.006 0.000 0.281 60 V C 0.512 176.635 176.094 0.049 0.000 1.016 60 V CA -0.780 61.573 62.300 0.089 0.000 0.832 60 V CB 0.971 32.871 31.823 0.128 0.000 0.999 60 V HN 0.778 nan 8.190 nan 0.000 0.439 61 I N 4.085 124.703 120.570 0.079 0.000 2.752 61 I HA 0.005 4.171 4.170 -0.006 0.000 0.289 61 I C 0.842 176.973 176.117 0.023 0.000 1.197 61 I CA 0.935 62.280 61.300 0.076 0.000 1.432 61 I CB 0.623 38.689 38.000 0.111 0.000 1.359 61 I HN 0.549 nan 8.210 nan 0.000 0.571 62 T N 8.159 122.717 114.554 0.006 0.000 2.728 62 T HA 0.263 4.610 4.350 -0.006 0.000 0.296 62 T C -2.249 172.454 174.700 0.006 0.000 0.940 62 T CA -1.169 60.924 62.100 -0.012 0.000 1.013 62 T CB 0.705 69.549 68.868 -0.039 0.000 0.912 62 T HN 0.302 nan 8.240 nan 0.000 0.484 63 P HA 0.198 nan 4.420 nan 0.000 0.263 63 P C 1.065 178.369 177.300 0.006 0.000 1.195 63 P CA 0.673 63.775 63.100 0.004 0.000 0.762 63 P CB 0.243 31.938 31.700 -0.008 0.000 0.799 64 G N 1.983 110.792 108.800 0.015 0.000 2.162 64 G HA2 -0.269 3.687 3.960 -0.006 0.000 0.260 64 G HA3 -0.269 3.687 3.960 -0.006 0.000 0.260 64 G C 0.455 175.368 174.900 0.021 0.000 0.976 64 G CA 0.269 45.379 45.100 0.016 0.000 0.655 64 G HN 0.766 nan 8.290 nan 0.000 0.533 65 S N 1.110 116.826 115.700 0.028 0.000 2.499 65 S HA 0.556 5.022 4.470 -0.006 0.000 0.275 65 S C 0.088 174.722 174.600 0.058 0.000 1.257 65 S CA -0.450 57.769 58.200 0.032 0.000 1.050 65 S CB 1.280 64.492 63.200 0.019 0.000 0.937 65 S HN 0.223 nan 8.310 nan 0.000 0.490 66 P HA 0.111 nan 4.420 nan 0.000 0.236 66 P C 0.361 177.724 177.300 0.105 0.000 1.177 66 P CA 0.347 63.489 63.100 0.070 0.000 0.773 66 P CB -0.136 31.593 31.700 0.049 0.000 0.878 67 T N -4.631 109.977 114.554 0.090 0.000 2.910 67 T HA 0.405 4.752 4.350 -0.006 0.000 0.287 67 T C 1.154 175.850 174.700 -0.007 0.000 1.050 67 T CA -0.910 61.245 62.100 0.091 0.000 1.011 67 T CB 2.260 71.155 68.868 0.044 0.000 1.195 67 T HN -0.229 nan 8.240 nan 0.000 0.540 68 R N 0.534 120.891 120.500 -0.239 0.000 2.113 68 R HA 0.073 4.410 4.340 -0.006 0.000 0.244 68 R C 1.336 177.429 176.300 -0.345 0.000 1.142 68 R CA 2.161 57.819 56.100 -0.737 0.000 0.953 68 R CB -1.156 28.658 30.300 -0.810 0.000 0.860 68 R HN 1.238 nan 8.270 nan 0.000 0.438 69 G N -2.634 106.060 108.800 -0.176 0.000 2.660 69 G HA2 -0.209 3.747 3.960 -0.006 0.000 0.215 69 G HA3 -0.209 3.747 3.960 -0.006 0.000 0.215 69 G C 0.204 174.861 174.900 -0.405 0.000 1.345 69 G CA 0.082 45.090 45.100 -0.154 0.000 0.877 69 G HN 0.513 nan 8.290 nan 0.000 0.549 70 A N -0.444 122.038 122.820 -0.564 0.000 2.267 70 A HA 0.503 4.819 4.320 -0.006 0.000 0.213 70 A C 1.306 178.432 177.584 -0.762 0.000 1.192 70 A CA 1.097 52.475 52.037 -1.098 0.000 0.851 70 A CB 0.059 18.656 19.000 -0.672 0.000 0.881 70 A HN 0.631 nan 8.150 nan 0.000 0.494 71 R N 0.511 120.728 120.500 -0.471 0.000 2.428 71 R HA 0.666 5.003 4.340 -0.006 0.000 0.294 71 R C -0.603 175.534 176.300 -0.272 0.000 1.000 71 R CA -0.479 55.405 56.100 -0.359 0.000 0.960 71 R CB 1.072 31.302 30.300 -0.116 0.000 1.076 71 R HN 0.174 nan 8.270 nan 0.000 0.475 72 R N 2.049 122.396 120.500 -0.255 0.000 2.710 72 R HA 0.442 4.779 4.340 -0.006 0.000 0.270 72 R C -0.978 175.390 176.300 0.113 0.000 1.021 72 R CA -0.948 55.101 56.100 -0.085 0.000 0.889 72 R CB 1.562 31.735 30.300 -0.211 0.000 1.243 72 R HN 0.423 nan 8.270 nan 0.000 0.464 73 I N 2.650 123.356 120.570 0.226 0.000 2.377 73 I HA 0.367 4.534 4.170 -0.006 0.000 0.293 73 I C -0.206 176.106 176.117 0.325 0.000 0.987 73 I CA -0.959 60.523 61.300 0.303 0.000 1.185 73 I CB 1.509 39.674 38.000 0.276 0.000 1.341 73 I HN 0.420 nan 8.210 nan 0.000 0.455 74 I N 5.314 126.076 120.570 0.319 0.000 2.362 74 I HA 0.241 4.408 4.170 -0.006 0.000 0.289 74 I C 0.533 176.909 176.117 0.431 0.000 0.994 74 I CA -0.370 61.092 61.300 0.270 0.000 1.158 74 I CB 1.755 39.711 38.000 -0.073 0.000 1.315 74 I HN 0.553 nan 8.210 nan 0.000 0.451 75 T N 2.503 117.343 114.554 0.476 0.000 2.837 75 T HA 0.833 5.180 4.350 -0.006 0.000 0.285 75 T C 0.231 175.231 174.700 0.501 0.000 0.984 75 T CA -0.752 61.606 62.100 0.431 0.000 1.049 75 T CB 1.453 70.527 68.868 0.343 0.000 0.947 75 T HN 0.682 nan 8.240 nan 0.000 0.472 76 G N 1.093 110.143 108.800 0.417 0.000 2.491 76 G HA2 0.408 4.364 3.960 -0.006 0.000 0.327 76 G HA3 0.408 4.364 3.960 -0.006 0.000 0.327 76 G C 0.551 175.316 174.900 -0.226 0.000 1.189 76 G CA -0.705 44.494 45.100 0.165 0.000 0.956 76 G HN 0.635 nan 8.290 nan 0.000 0.491 77 Q N -0.686 118.623 119.800 -0.818 0.000 2.297 77 Q HA 0.004 4.341 4.340 -0.006 0.000 0.204 77 Q C 0.837 176.736 176.000 -0.167 0.000 0.962 77 Q CA 0.699 56.184 55.803 -0.530 0.000 0.879 77 Q CB 0.053 28.308 28.738 -0.806 0.000 0.947 77 Q HN 0.447 nan 8.270 nan 0.000 0.462 78 Q N -0.458 119.323 119.800 -0.032 0.000 2.317 78 Q HA 0.050 4.387 4.340 -0.006 0.000 0.229 78 Q C -0.082 176.002 176.000 0.140 0.000 0.984 78 Q CA -0.360 55.501 55.803 0.097 0.000 0.911 78 Q CB 0.585 29.422 28.738 0.166 0.000 1.217 78 Q HN 0.311 nan 8.270 nan 0.000 0.501 79 W N 1.990 123.260 121.300 -0.051 0.000 2.295 79 W HA -0.086 4.570 4.660 -0.006 0.000 0.335 79 W C -0.016 176.436 176.519 -0.112 0.000 1.351 79 W CA 0.668 57.956 57.345 -0.096 0.000 1.273 79 W CB 0.369 29.775 29.460 -0.090 0.000 1.214 79 W HN 0.775 nan 8.180 nan 0.000 0.563 80 Q N 1.488 120.938 119.800 -0.583 0.000 2.468 80 Q HA -0.292 4.045 4.340 -0.006 0.000 0.256 80 Q C 0.052 175.998 176.000 -0.089 0.000 0.984 80 Q CA 1.190 56.623 55.803 -0.615 0.000 1.110 80 Q CB -1.171 27.138 28.738 -0.715 0.000 1.527 80 Q HN 0.653 nan 8.270 nan 0.000 0.535 81 E N 1.480 121.655 120.200 -0.043 0.000 1.964 81 E HA 0.076 4.423 4.350 -0.006 0.000 0.264 81 E C -0.866 175.694 176.600 -0.066 0.000 1.120 81 E CA -0.161 56.225 56.400 -0.023 0.000 1.061 81 E CB 0.364 30.139 29.700 0.125 0.000 1.190 81 E HN 0.098 nan 8.360 nan 0.000 0.459 82 D N 1.962 122.294 120.400 -0.114 0.000 2.362 82 D HA 0.262 4.898 4.640 -0.006 0.000 0.247 82 D C -0.916 175.251 176.300 -0.222 0.000 1.050 82 D CA -0.264 53.730 54.000 -0.011 0.000 0.839 82 D CB 1.146 42.068 40.800 0.202 0.000 1.283 82 D HN 0.261 nan 8.370 nan 0.000 0.477 83 Y N 0.389 120.816 120.300 0.212 0.000 2.485 83 Y HA 0.383 4.931 4.550 -0.004 0.000 0.345 83 Y C -0.640 175.448 175.900 0.313 0.000 0.998 83 Y CA -1.170 57.065 58.100 0.226 0.000 1.059 83 Y CB 1.879 40.411 38.460 0.120 0.000 1.234 83 Y HN 0.302 nan 8.280 nan 0.000 0.461 84 Y N 1.343 121.830 120.300 0.312 0.000 2.364 84 Y HA 0.564 5.111 4.550 -0.005 0.000 0.340 84 Y C -0.503 175.435 175.900 0.063 0.000 0.975 84 Y CA -0.556 57.628 58.100 0.140 0.000 1.089 84 Y CB 1.669 40.138 38.460 0.016 0.000 1.192 84 Y HN 0.658 nan 8.280 nan 0.000 0.454 85 T N 4.012 118.181 114.554 -0.643 0.000 2.841 85 T HA 0.643 4.990 4.350 -0.006 0.000 0.283 85 T C -0.110 173.890 174.700 -1.167 0.000 1.000 85 T CA -0.111 61.407 62.100 -0.970 0.000 0.977 85 T CB 1.291 69.445 68.868 -1.190 0.000 0.979 85 T HN 0.805 nan 8.240 nan 0.000 0.446 86 A N 3.304 125.551 122.820 -0.955 0.000 2.503 86 A HA 0.380 4.697 4.320 -0.006 0.000 0.263 86 A C 0.346 177.650 177.584 -0.467 0.000 1.258 86 A CA -0.045 51.585 52.037 -0.679 0.000 0.936 86 A CB 0.013 18.755 19.000 -0.430 0.000 1.070 86 A HN 0.832 nan 8.150 nan 0.000 0.522 87 D N -2.368 117.735 120.400 -0.496 0.000 2.940 87 D HA 0.102 4.738 4.640 -0.006 0.000 0.366 87 D C -0.095 176.053 176.300 -0.254 0.000 1.446 87 D CA -0.483 53.328 54.000 -0.315 0.000 0.780 87 D CB -1.206 39.462 40.800 -0.220 0.000 1.206 87 D HN 0.189 nan 8.370 nan 0.000 0.454 88 H N 0.757 119.565 119.070 -0.436 0.000 2.692 88 H HA -0.255 4.297 4.556 -0.006 0.000 0.316 88 H C -0.262 174.895 175.328 -0.284 0.000 1.176 88 H CA 1.284 57.068 56.048 -0.440 0.000 1.142 88 H CB -1.757 27.921 29.762 -0.141 0.000 1.475 88 H HN 0.504 nan 8.280 nan 0.000 0.423 89 Y N -4.326 115.803 120.300 -0.285 0.000 4.798 89 Y HA -0.336 4.212 4.550 -0.005 0.000 0.237 89 Y C 1.726 177.492 175.900 -0.223 0.000 1.017 89 Y CA 0.993 58.889 58.100 -0.340 0.000 2.010 89 Y CB -1.976 36.540 38.460 0.093 0.000 1.582 89 Y HN 0.541 nan 8.280 nan 0.000 0.621 90 A N 0.007 122.757 122.820 -0.116 0.000 2.014 90 A HA 0.313 4.629 4.320 -0.006 0.000 0.218 90 A C 1.260 178.782 177.584 -0.104 0.000 1.163 90 A CA 1.279 53.281 52.037 -0.059 0.000 0.652 90 A CB -0.096 18.872 19.000 -0.054 0.000 0.808 90 A HN 0.873 nan 8.150 nan 0.000 0.449 91 S N -2.527 113.005 115.700 -0.280 0.000 2.565 91 S HA 0.762 5.229 4.470 -0.006 0.000 0.269 91 S C -1.104 173.206 174.600 -0.484 0.000 1.153 91 S CA -0.800 57.271 58.200 -0.214 0.000 0.835 91 S CB 1.026 64.157 63.200 -0.114 0.000 1.122 91 S HN 0.153 nan 8.310 nan 0.000 0.462 92 F N 0.109 120.035 119.950 -0.040 0.000 2.588 92 F HA 0.732 5.255 4.527 -0.006 0.000 0.314 92 F C 0.386 176.224 175.800 0.063 0.000 1.069 92 F CA -0.738 57.250 58.000 -0.019 0.000 0.931 92 F CB 2.472 41.452 39.000 -0.033 0.000 1.260 92 F HN 0.553 nan 8.300 nan 0.000 0.465 93 R N 0.702 121.403 120.500 0.335 0.000 2.686 93 R HA 0.495 4.832 4.340 -0.006 0.000 0.283 93 R C -1.014 175.507 176.300 0.367 0.000 0.978 93 R CA -1.165 55.110 56.100 0.292 0.000 0.897 93 R CB 2.684 33.098 30.300 0.191 0.000 1.192 93 R HN 0.582 nan 8.270 nan 0.000 0.457 94 R N 1.934 122.617 120.500 0.306 0.000 2.340 94 R HA 0.203 4.540 4.340 -0.006 0.000 0.300 94 R C -0.566 175.746 176.300 0.020 0.000 1.069 94 R CA -0.352 55.818 56.100 0.116 0.000 0.984 94 R CB 0.846 31.196 30.300 0.083 0.000 1.003 94 R HN 0.328 nan 8.270 nan 0.000 0.459 95 V N 4.754 124.624 119.914 -0.075 0.000 2.479 95 V HA -0.028 4.089 4.120 -0.006 0.000 0.281 95 V C 0.264 176.242 176.094 -0.194 0.000 1.031 95 V CA 0.221 62.408 62.300 -0.187 0.000 1.038 95 V CB 0.934 32.532 31.823 -0.376 0.000 0.981 95 V HN 0.740 nan 8.190 nan 0.000 0.478 96 D N 4.268 124.584 120.400 -0.140 0.000 2.428 96 D HA 0.225 4.861 4.640 -0.006 0.000 0.221 96 D C 0.560 176.813 176.300 -0.080 0.000 1.123 96 D CA -0.363 53.616 54.000 -0.034 0.000 0.869 96 D CB 0.766 41.575 40.800 0.015 0.000 1.032 96 D HN 0.402 nan 8.370 nan 0.000 0.506 97 F N 2.083 122.028 119.950 -0.008 0.000 2.641 97 F HA 0.019 4.542 4.527 -0.006 0.000 0.298 97 F C 2.298 178.048 175.800 -0.083 0.000 1.146 97 F CA 0.428 58.378 58.000 -0.083 0.000 1.464 97 F CB 0.088 38.980 39.000 -0.181 0.000 1.101 97 F HN 0.502 nan 8.300 nan 0.000 0.585 98 A N -1.102 121.782 122.820 0.106 0.000 2.275 98 A HA 0.240 4.556 4.320 -0.006 0.000 0.212 98 A C 0.726 178.336 177.584 0.043 0.000 1.201 98 A CA 0.430 52.506 52.037 0.064 0.000 0.843 98 A CB -1.117 17.924 19.000 0.068 0.000 0.873 98 A HN 0.392 nan 8.150 nan 0.000 0.492 99 c N 0.000 118.626 118.600 0.044 0.000 2.653 99 c HA 0.000 4.567 4.570 -0.006 0.000 0.325 99 c CA 0.000 56.355 56.329 0.043 0.000 1.963 99 c CB 0.000 42.531 42.510 0.034 0.000 2.134 99 c HN 0.000 nan 8.230 nan 0.000 0.568