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 1ln0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKSGIYQIKN TLNNKVYVGS AKDFEKAWKR HFKDLEKGCH SSIKLQRSFN DATA SEQUENCE KHGNVFECSI LEEIPYEKDL IIERENFWIK ELNSKINGYN IADA 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 0.000 176.400 176.300 0.167 0.000 1.140 1 M CA 0.000 55.361 55.300 0.102 0.000 0.988 1 M CB 0.000 32.647 32.600 0.079 0.000 1.302 2 K N 0.603 121.053 120.400 0.084 0.000 2.410 2 K HA 0.263 4.601 4.320 0.031 0.000 0.200 2 K C -0.154 176.229 176.600 -0.361 0.000 1.023 2 K CA 0.118 56.441 56.287 0.060 0.000 1.149 2 K CB 0.498 32.986 32.500 -0.022 0.000 0.859 2 K HN 0.715 nan 8.250 nan 0.000 0.514 3 S N -0.527 115.012 115.700 -0.267 0.000 2.607 3 S HA 0.881 5.370 4.470 0.031 0.000 0.303 3 S C 0.278 174.737 174.600 -0.235 0.000 1.086 3 S CA -0.354 57.590 58.200 -0.427 0.000 0.995 3 S CB 2.461 65.614 63.200 -0.078 0.000 1.084 3 S HN 0.285 nan 8.310 nan 0.000 0.507 4 G N 0.219 108.924 108.800 -0.158 0.000 2.302 4 G HA2 0.268 4.246 3.960 0.031 0.000 0.276 4 G HA3 0.268 4.246 3.960 0.031 0.000 0.276 4 G C -1.928 173.174 174.900 0.338 0.000 1.316 4 G CA -0.707 44.517 45.100 0.207 0.000 0.988 4 G HN 0.779 nan 8.290 nan 0.000 0.479 5 I N 1.438 122.221 120.570 0.355 0.000 2.428 5 I HA 0.707 4.896 4.170 0.031 0.000 0.296 5 I C 0.264 176.524 176.117 0.238 0.000 0.985 5 I CA -0.766 60.651 61.300 0.194 0.000 1.260 5 I CB 1.133 39.161 38.000 0.046 0.000 1.389 5 I HN 0.717 nan 8.210 nan 0.000 0.484 6 Y N 2.831 123.276 120.300 0.242 0.000 2.705 6 Y HA 0.850 5.413 4.550 0.023 0.000 0.332 6 Y C -1.053 174.923 175.900 0.125 0.000 1.157 6 Y CA -1.369 56.853 58.100 0.205 0.000 1.091 6 Y CB 1.049 39.855 38.460 0.578 0.000 1.301 6 Y HN 0.616 nan 8.280 nan 0.000 0.488 7 Q N 1.003 121.020 119.800 0.361 0.000 2.379 7 Q HA 0.708 5.067 4.340 0.031 0.000 0.278 7 Q C -2.029 174.163 176.000 0.320 0.000 1.068 7 Q CA -0.904 55.047 55.803 0.247 0.000 0.816 7 Q CB 2.955 31.734 28.738 0.067 0.000 1.387 7 Q HN 0.810 nan 8.270 nan 0.000 0.413 8 I N 2.280 123.065 120.570 0.360 0.000 2.382 8 I HA 0.401 4.590 4.170 0.031 0.000 0.285 8 I C -0.604 175.729 176.117 0.360 0.000 1.007 8 I CA -0.676 60.796 61.300 0.287 0.000 1.142 8 I CB 1.592 39.728 38.000 0.228 0.000 1.289 8 I HN 0.586 nan 8.210 nan 0.000 0.453 9 K N 5.996 126.578 120.400 0.303 0.000 2.221 9 K HA 0.315 4.653 4.320 0.031 0.000 0.258 9 K C -0.548 176.212 176.600 0.265 0.000 0.944 9 K CA -0.636 55.828 56.287 0.295 0.000 0.823 9 K CB 1.481 34.062 32.500 0.134 0.000 1.113 9 K HN 0.578 nan 8.250 nan 0.000 0.431 10 N N 2.205 121.042 118.700 0.227 0.000 2.401 10 N HA -0.030 4.729 4.740 0.031 0.000 0.255 10 N C 0.782 176.194 175.510 -0.164 0.000 1.110 10 N CA -0.256 52.653 53.050 -0.236 0.000 0.949 10 N CB 0.846 39.333 38.487 0.001 0.000 1.110 10 N HN 0.648 nan 8.380 nan 0.000 0.490 11 T N 1.329 115.745 114.554 -0.229 0.000 3.113 11 T HA -0.050 4.319 4.350 0.031 0.000 0.263 11 T C 1.482 176.092 174.700 -0.149 0.000 1.143 11 T CA 0.575 62.589 62.100 -0.143 0.000 1.090 11 T CB -0.158 68.634 68.868 -0.127 0.000 0.922 11 T HN 0.462 nan 8.240 nan 0.000 0.521 12 L N 1.169 122.266 121.223 -0.210 0.000 2.168 12 L HA 0.179 4.537 4.340 0.031 0.000 0.203 12 L C 2.105 178.889 176.870 -0.143 0.000 1.078 12 L CA 1.135 55.854 54.840 -0.200 0.000 0.780 12 L CB -0.309 41.557 42.059 -0.322 0.000 0.939 12 L HN 0.438 nan 8.230 nan 0.000 0.451 13 N N -3.052 115.577 118.700 -0.119 0.000 2.159 13 N HA -0.001 4.758 4.740 0.031 0.000 0.217 13 N C 0.324 175.817 175.510 -0.029 0.000 1.223 13 N CA -0.156 52.855 53.050 -0.064 0.000 0.896 13 N CB 0.030 38.488 38.487 -0.049 0.000 1.064 13 N HN -0.001 nan 8.380 nan 0.000 0.518 14 N N -0.398 118.291 118.700 -0.019 0.000 2.900 14 N HA -0.187 4.571 4.740 0.031 0.000 0.240 14 N C -0.905 174.628 175.510 0.039 0.000 0.953 14 N CA 0.861 53.916 53.050 0.009 0.000 0.950 14 N CB -1.048 37.437 38.487 -0.004 0.000 1.102 14 N HN 0.554 nan 8.380 nan 0.000 0.593 15 K N 1.130 121.558 120.400 0.048 0.000 2.355 15 K HA 0.355 4.693 4.320 0.031 0.000 0.270 15 K C 0.688 177.396 176.600 0.179 0.000 1.003 15 K CA 0.013 56.291 56.287 -0.015 0.000 0.957 15 K CB 1.180 33.534 32.500 -0.244 0.000 0.939 15 K HN 0.141 nan 8.250 nan 0.000 0.482 16 V N -0.222 119.760 119.914 0.114 0.000 3.126 16 V HA 0.514 4.653 4.120 0.031 0.000 0.314 16 V C -1.579 174.751 176.094 0.394 0.000 1.138 16 V CA -1.054 61.434 62.300 0.313 0.000 1.034 16 V CB 1.538 33.470 31.823 0.182 0.000 1.075 16 V HN 0.751 nan 8.190 nan 0.000 0.442 17 Y N 1.317 121.809 120.300 0.321 0.000 2.326 17 Y HA 0.777 5.344 4.550 0.028 0.000 0.331 17 Y C -0.758 175.217 175.900 0.126 0.000 0.962 17 Y CA -0.780 57.467 58.100 0.245 0.000 1.167 17 Y CB 1.738 40.327 38.460 0.215 0.000 1.148 17 Y HN 0.676 nan 8.280 nan 0.000 0.463 18 V N 6.322 126.033 119.914 -0.339 0.000 2.481 18 V HA 0.842 4.980 4.120 0.031 0.000 0.286 18 V C 0.360 176.112 176.094 -0.570 0.000 1.042 18 V CA 0.128 62.239 62.300 -0.314 0.000 0.928 18 V CB 1.021 32.750 31.823 -0.157 0.000 0.986 18 V HN 0.989 nan 8.190 nan 0.000 0.462 19 G N 2.586 110.955 108.800 -0.718 0.000 2.708 19 G HA2 0.729 4.708 3.960 0.031 0.000 0.289 19 G HA3 0.729 4.708 3.960 0.031 0.000 0.289 19 G C -0.961 173.491 174.900 -0.747 0.000 1.416 19 G CA -0.263 44.431 45.100 -0.676 0.000 0.829 19 G HN 0.890 nan 8.290 nan 0.000 0.480 20 S N -1.441 114.187 115.700 -0.120 0.000 2.542 20 S HA 0.933 5.422 4.470 0.031 0.000 0.293 20 S C -0.371 174.491 174.600 0.437 0.000 1.089 20 S CA -0.076 58.209 58.200 0.142 0.000 0.961 20 S CB 2.041 65.284 63.200 0.071 0.000 1.062 20 S HN 2.217 nan 8.310 nan 0.000 0.483 21 A N 1.422 124.474 122.820 0.387 0.000 2.606 21 A HA 0.697 5.035 4.320 0.031 0.000 0.293 21 A C 0.192 177.762 177.584 -0.023 0.000 1.082 21 A CA -0.900 51.254 52.037 0.195 0.000 0.685 21 A CB 1.110 20.129 19.000 0.033 0.000 1.284 21 A HN 0.769 nan 8.150 nan 0.000 0.408 22 K N -0.265 119.958 120.400 -0.296 0.000 2.186 22 K HA 0.038 4.376 4.320 0.031 0.000 0.202 22 K C -0.562 175.833 176.600 -0.342 0.000 1.052 22 K CA 0.964 57.040 56.287 -0.353 0.000 0.965 22 K CB 0.296 32.491 32.500 -0.509 0.000 0.746 22 K HN 0.615 nan 8.250 nan 0.000 0.457 23 D N -0.615 119.558 120.400 -0.378 0.000 2.479 23 D HA 0.112 4.771 4.640 0.031 0.000 0.246 23 D C 0.367 176.385 176.300 -0.470 0.000 1.336 23 D CA -0.554 53.222 54.000 -0.374 0.000 0.967 23 D CB 0.490 41.152 40.800 -0.229 0.000 1.275 23 D HN -0.248 nan 8.370 nan 0.000 0.577 24 F N 1.910 121.577 119.950 -0.472 0.000 2.043 24 F HA -0.177 4.382 4.527 0.052 0.000 0.297 24 F C 2.244 177.255 175.800 -1.314 0.000 1.118 24 F CA 1.419 58.781 58.000 -1.063 0.000 1.202 24 F CB -0.445 37.855 39.000 -1.167 0.000 0.965 24 F HN 0.472 nan 8.300 nan 0.000 0.482 25 E N 0.103 119.954 120.200 -0.581 0.000 2.070 25 E HA -0.249 4.119 4.350 0.031 0.000 0.197 25 E C 2.143 178.665 176.600 -0.131 0.000 1.004 25 E CA 1.648 57.899 56.400 -0.249 0.000 0.805 25 E CB -0.277 29.379 29.700 -0.072 0.000 0.744 25 E HN 0.435 nan 8.360 nan 0.000 0.451 26 K N 0.238 120.545 120.400 -0.156 0.000 2.097 26 K HA -0.089 4.250 4.320 0.031 0.000 0.205 26 K C 2.155 178.723 176.600 -0.053 0.000 1.050 26 K CA 0.937 57.175 56.287 -0.082 0.000 0.938 26 K CB -0.070 32.372 32.500 -0.097 0.000 0.718 26 K HN 0.056 nan 8.250 nan 0.000 0.442 27 A N 1.055 123.785 122.820 -0.150 0.000 1.873 27 A HA -0.149 4.190 4.320 0.031 0.000 0.215 27 A C 1.702 179.378 177.584 0.154 0.000 1.186 27 A CA 1.013 53.029 52.037 -0.036 0.000 0.616 27 A CB -0.716 18.164 19.000 -0.200 0.000 0.823 27 A HN 0.346 nan 8.150 nan 0.000 0.442 28 W N 0.434 121.717 121.300 -0.030 0.000 2.363 28 W HA -0.109 4.562 4.660 0.018 0.000 0.296 28 W C 2.243 178.876 176.519 0.189 0.000 1.212 28 W CA 1.267 58.643 57.345 0.051 0.000 1.260 28 W CB -0.855 28.598 29.460 -0.012 0.000 1.131 28 W HN 0.513 nan 8.180 nan 0.000 0.530 29 K N 0.772 121.359 120.400 0.312 0.000 2.057 29 K HA -0.229 4.109 4.320 0.031 0.000 0.207 29 K C 2.263 178.976 176.600 0.187 0.000 1.049 29 K CA 1.801 58.217 56.287 0.215 0.000 0.931 29 K CB -0.148 32.422 32.500 0.116 0.000 0.714 29 K HN -0.217 nan 8.250 nan 0.000 0.440 30 R N 0.572 121.164 120.500 0.153 0.000 2.073 30 R HA -0.107 4.251 4.340 0.031 0.000 0.234 30 R C 2.102 178.415 176.300 0.021 0.000 1.134 30 R CA 2.015 58.153 56.100 0.062 0.000 0.952 30 R CB -0.840 29.478 30.300 0.030 0.000 0.850 30 R HN 0.465 nan 8.270 nan 0.000 0.433 31 H N -1.370 117.732 119.070 0.053 0.000 2.353 31 H HA -0.111 4.466 4.556 0.035 0.000 0.300 31 H C 1.720 176.951 175.328 -0.162 0.000 1.090 31 H CA 1.894 57.929 56.048 -0.022 0.000 1.327 31 H CB -0.105 29.691 29.762 0.057 0.000 1.383 31 H HN 0.224 nan 8.280 nan 0.000 0.508 32 F N 0.808 120.782 119.950 0.041 0.000 2.456 32 F HA -0.055 4.489 4.527 0.028 0.000 0.298 32 F C 2.389 178.110 175.800 -0.133 0.000 1.104 32 F CA 0.567 58.504 58.000 -0.104 0.000 1.435 32 F CB 0.206 39.180 39.000 -0.044 0.000 1.078 32 F HN -0.084 nan 8.300 nan 0.000 0.546 33 K N 0.619 121.050 120.400 0.053 0.000 2.057 33 K HA -0.123 4.215 4.320 0.031 0.000 0.206 33 K C 1.592 178.137 176.600 -0.091 0.000 1.050 33 K CA 1.425 57.711 56.287 -0.002 0.000 0.935 33 K CB -0.499 32.002 32.500 0.002 0.000 0.715 33 K HN 0.022 nan 8.250 nan 0.000 0.439 34 D N 0.074 120.386 120.400 -0.148 0.000 2.117 34 D HA -0.120 4.538 4.640 0.031 0.000 0.197 34 D C 1.866 178.020 176.300 -0.243 0.000 0.987 34 D CA 0.891 54.775 54.000 -0.194 0.000 0.829 34 D CB -0.097 40.537 40.800 -0.277 0.000 0.961 34 D HN 0.118 nan 8.370 nan 0.000 0.460 35 L N 0.796 121.779 121.223 -0.400 0.000 2.046 35 L HA -0.166 4.193 4.340 0.031 0.000 0.208 35 L C 2.250 178.745 176.870 -0.625 0.000 1.077 35 L CA 1.231 55.630 54.840 -0.735 0.000 0.747 35 L CB -0.362 40.839 42.059 -1.429 0.000 0.896 35 L HN 0.030 nan 8.230 nan 0.000 0.432 36 E N 0.006 119.977 120.200 -0.382 0.000 2.204 36 E HA -0.210 4.158 4.350 0.031 0.000 0.195 36 E C 1.738 178.339 176.600 0.003 0.000 0.990 36 E CA 0.905 57.278 56.400 -0.046 0.000 0.821 36 E CB 0.030 29.758 29.700 0.047 0.000 0.750 36 E HN 0.458 nan 8.360 nan 0.000 0.477 37 K N -0.659 119.705 120.400 -0.060 0.000 2.404 37 K HA 0.099 4.437 4.320 0.031 0.000 0.194 37 K C 0.897 177.478 176.600 -0.030 0.000 1.023 37 K CA 0.479 56.747 56.287 -0.031 0.000 1.094 37 K CB 0.965 33.439 32.500 -0.044 0.000 0.841 37 K HN 0.199 nan 8.250 nan 0.000 0.523 38 G N 1.067 109.836 108.800 -0.052 0.000 2.143 38 G HA2 -0.258 3.720 3.960 0.031 0.000 0.248 38 G HA3 -0.258 3.720 3.960 0.031 0.000 0.248 38 G C 0.357 175.227 174.900 -0.050 0.000 0.991 38 G CA 0.124 45.206 45.100 -0.029 0.000 0.689 38 G HN 0.379 nan 8.290 nan 0.000 0.522 39 C N 1.177 120.426 119.300 -0.086 0.000 2.741 39 C HA 0.357 4.835 4.460 0.031 0.000 0.267 39 C C 0.809 175.720 174.990 -0.132 0.000 1.549 39 C CA -1.111 57.853 59.018 -0.090 0.000 1.772 39 C CB -1.081 26.606 27.740 -0.088 0.000 2.962 39 C HN 0.605 nan 8.230 nan 0.000 0.514 40 H N 1.532 120.467 119.070 -0.225 0.000 2.815 40 H HA 0.042 4.616 4.556 0.030 0.000 0.350 40 H C 1.439 176.658 175.328 -0.181 0.000 1.080 40 H CA 1.422 57.304 56.048 -0.277 0.000 1.433 40 H CB 1.395 30.926 29.762 -0.385 0.000 1.432 40 H HN 0.462 nan 8.280 nan 0.000 0.592 41 S N 2.402 117.760 115.700 -0.569 0.000 2.420 41 S HA -0.154 4.334 4.470 0.031 0.000 0.237 41 S C 1.149 175.792 174.600 0.071 0.000 1.023 41 S CA 0.877 58.952 58.200 -0.209 0.000 0.991 41 S CB -0.051 63.012 63.200 -0.228 0.000 0.792 41 S HN 0.439 nan 8.310 nan 0.000 0.488 42 S N 0.274 116.181 115.700 0.345 0.000 2.420 42 S HA 0.457 4.945 4.470 0.031 0.000 0.313 42 S C 0.523 175.225 174.600 0.171 0.000 1.079 42 S CA -0.892 57.492 58.200 0.307 0.000 1.104 42 S CB 0.556 64.001 63.200 0.409 0.000 0.969 42 S HN 0.453 nan 8.310 nan 0.000 0.471 43 I N 5.127 125.769 120.570 0.120 0.000 2.614 43 I HA -0.093 4.095 4.170 0.031 0.000 0.258 43 I C 1.850 178.018 176.117 0.085 0.000 1.189 43 I CA 1.215 62.560 61.300 0.076 0.000 1.462 43 I CB 0.002 38.041 38.000 0.065 0.000 1.092 43 I HN 0.673 nan 8.210 nan 0.000 0.442 44 K N 0.137 120.622 120.400 0.142 0.000 2.062 44 K HA -0.166 4.172 4.320 0.031 0.000 0.205 44 K C 1.944 178.653 176.600 0.181 0.000 1.051 44 K CA 1.254 57.671 56.287 0.217 0.000 0.941 44 K CB -0.193 32.490 32.500 0.304 0.000 0.719 44 K HN 0.215 nan 8.250 nan 0.000 0.440 45 L N 1.434 122.658 121.223 0.002 0.000 2.056 45 L HA -0.161 4.197 4.340 0.031 0.000 0.207 45 L C 2.399 179.024 176.870 -0.409 0.000 1.078 45 L CA 1.710 56.258 54.840 -0.486 0.000 0.749 45 L CB -0.432 41.167 42.059 -0.766 0.000 0.901 45 L HN 0.084 nan 8.230 nan 0.000 0.433 46 Q N -0.106 119.554 119.800 -0.235 0.000 2.061 46 Q HA -0.213 4.146 4.340 0.031 0.000 0.204 46 Q C 2.387 178.389 176.000 0.003 0.000 0.984 46 Q CA 1.937 57.663 55.803 -0.129 0.000 0.846 46 Q CB -0.154 28.552 28.738 -0.053 0.000 0.902 46 Q HN 0.435 nan 8.270 nan 0.000 0.421 47 R N -0.755 119.756 120.500 0.019 0.000 2.092 47 R HA -0.059 4.299 4.340 0.031 0.000 0.231 47 R C 2.564 178.889 176.300 0.042 0.000 1.119 47 R CA 1.181 57.305 56.100 0.041 0.000 0.970 47 R CB -0.423 29.910 30.300 0.054 0.000 0.864 47 R HN 0.222 nan 8.270 nan 0.000 0.440 48 S N 0.300 116.050 115.700 0.082 0.000 2.356 48 S HA -0.169 4.319 4.470 0.031 0.000 0.223 48 S C 1.648 176.396 174.600 0.247 0.000 1.032 48 S CA 1.123 59.441 58.200 0.198 0.000 1.005 48 S CB -0.239 63.115 63.200 0.258 0.000 0.867 48 S HN 0.357 nan 8.310 nan 0.000 0.449 49 F N 2.507 122.473 119.950 0.027 0.000 2.102 49 F HA -0.107 4.437 4.527 0.029 0.000 0.298 49 F C 1.952 177.778 175.800 0.042 0.000 1.105 49 F CA 2.120 60.163 58.000 0.073 0.000 1.239 49 F CB -0.703 38.167 39.000 -0.216 0.000 0.991 49 F HN 0.324 nan 8.300 nan 0.000 0.474 50 N N 0.030 118.800 118.700 0.115 0.000 2.104 50 N HA -0.264 4.495 4.740 0.031 0.000 0.190 50 N C 1.889 177.328 175.510 -0.119 0.000 1.024 50 N CA 1.499 54.550 53.050 0.002 0.000 0.853 50 N CB -0.243 38.269 38.487 0.043 0.000 1.008 50 N HN 0.317 nan 8.380 nan 0.000 0.424 51 K N 0.390 120.688 120.400 -0.170 0.000 2.021 51 K HA -0.082 4.257 4.320 0.031 0.000 0.205 51 K C 1.456 177.859 176.600 -0.329 0.000 1.047 51 K CA 1.064 57.169 56.287 -0.304 0.000 0.943 51 K CB 0.137 32.344 32.500 -0.489 0.000 0.725 51 K HN 0.301 nan 8.250 nan 0.000 0.439 52 H N -0.592 118.460 119.070 -0.031 0.000 2.563 52 H HA 0.208 4.783 4.556 0.032 0.000 0.264 52 H C 1.144 176.392 175.328 -0.133 0.000 0.957 52 H CA 0.765 56.772 56.048 -0.068 0.000 1.173 52 H CB 0.559 30.281 29.762 -0.067 0.000 1.420 52 H HN 0.497 nan 8.280 nan 0.000 0.551 53 G N 1.395 110.095 108.800 -0.167 0.000 2.632 53 G HA2 -0.283 3.696 3.960 0.031 0.000 0.224 53 G HA3 -0.283 3.696 3.960 0.031 0.000 0.224 53 G C -0.127 174.639 174.900 -0.223 0.000 1.341 53 G CA -0.212 44.679 45.100 -0.348 0.000 0.880 53 G HN 0.484 nan 8.290 nan 0.000 0.566 54 N N 0.402 119.052 118.700 -0.084 0.000 2.663 54 N HA 0.351 5.110 4.740 0.031 0.000 0.250 54 N C 1.149 176.744 175.510 0.142 0.000 1.129 54 N CA 0.196 53.405 53.050 0.265 0.000 0.995 54 N CB 0.190 38.866 38.487 0.315 0.000 1.324 54 N HN 1.099 nan 8.380 nan 0.000 0.512 55 V N 0.099 120.012 119.914 -0.002 0.000 3.121 55 V HA 0.435 4.574 4.120 0.031 0.000 0.344 55 V C -0.472 175.391 176.094 -0.385 0.000 1.390 55 V CA -0.457 61.696 62.300 -0.245 0.000 1.177 55 V CB -1.170 30.428 31.823 -0.375 0.000 1.163 55 V HN 0.186 nan 8.190 nan 0.000 0.484 56 F N 0.792 120.818 119.950 0.126 0.000 2.422 56 F HA 0.719 5.263 4.527 0.027 0.000 0.333 56 F C 0.608 176.426 175.800 0.030 0.000 1.095 56 F CA -0.698 57.387 58.000 0.142 0.000 1.038 56 F CB 1.377 40.573 39.000 0.328 0.000 1.156 56 F HN 0.091 nan 8.300 nan 0.000 0.483 57 E N 1.552 121.835 120.200 0.139 0.000 2.224 57 E HA 0.429 4.798 4.350 0.031 0.000 0.265 57 E C -1.432 175.087 176.600 -0.135 0.000 0.878 57 E CA -0.738 55.629 56.400 -0.055 0.000 0.759 57 E CB 1.859 31.513 29.700 -0.077 0.000 1.164 57 E HN 0.526 nan 8.360 nan 0.000 0.414 58 C N 2.279 121.327 119.300 -0.420 0.000 2.401 58 C HA 0.717 5.195 4.460 0.031 0.000 0.365 58 C C 0.220 174.739 174.990 -0.786 0.000 1.250 58 C CA -0.430 58.099 59.018 -0.814 0.000 2.131 58 C CB 0.013 26.625 27.740 -1.880 0.000 2.445 58 C HN 0.796 nan 8.230 nan 0.000 0.550 59 S N 1.657 117.077 115.700 -0.466 0.000 2.543 59 S HA 0.600 5.088 4.470 0.031 0.000 0.274 59 S C -1.190 173.430 174.600 0.034 0.000 1.149 59 S CA -0.727 57.364 58.200 -0.181 0.000 0.866 59 S CB 0.295 63.415 63.200 -0.133 0.000 1.111 59 S HN 0.568 nan 8.310 nan 0.000 0.457 60 I N 2.456 122.999 120.570 -0.044 0.000 2.529 60 I HA 0.188 4.376 4.170 0.031 0.000 0.284 60 I C 0.815 176.814 176.117 -0.198 0.000 1.082 60 I CA -0.490 60.663 61.300 -0.246 0.000 1.406 60 I CB 0.622 38.312 38.000 -0.518 0.000 1.405 60 I HN 0.669 nan 8.210 nan 0.000 0.548 61 L N 4.348 125.415 121.223 -0.261 0.000 2.316 61 L HA 0.274 4.633 4.340 0.031 0.000 0.207 61 L C 0.652 177.307 176.870 -0.359 0.000 1.070 61 L CA 0.554 55.068 54.840 -0.545 0.000 0.820 61 L CB 0.227 41.604 42.059 -1.138 0.000 0.992 61 L HN 0.636 nan 8.230 nan 0.000 0.466 62 E N 0.444 120.568 120.200 -0.127 0.000 2.406 62 E HA 0.150 4.519 4.350 0.031 0.000 0.297 62 E C -1.254 175.471 176.600 0.209 0.000 0.917 62 E CA -0.338 56.128 56.400 0.110 0.000 0.795 62 E CB 1.420 31.306 29.700 0.311 0.000 1.285 62 E HN 0.056 nan 8.360 nan 0.000 0.400 63 E N 5.070 125.390 120.200 0.200 0.000 2.152 63 E HA 0.402 4.770 4.350 0.031 0.000 0.285 63 E C -0.121 176.588 176.600 0.181 0.000 1.043 63 E CA -0.150 56.407 56.400 0.261 0.000 0.839 63 E CB 0.867 30.695 29.700 0.214 0.000 1.069 63 E HN 0.370 nan 8.360 nan 0.000 0.399 64 I N -0.318 120.351 120.570 0.164 0.000 2.913 64 I HA 0.495 4.684 4.170 0.031 0.000 0.302 64 I C -2.861 173.294 176.117 0.064 0.000 1.246 64 I CA -3.378 57.979 61.300 0.095 0.000 1.010 64 I CB 2.056 40.102 38.000 0.077 0.000 1.259 64 I HN 0.130 nan 8.210 nan 0.000 0.434 65 P HA -0.024 nan 4.420 nan 0.000 0.265 65 P C -1.092 176.233 177.300 0.041 0.000 1.193 65 P CA 0.335 63.464 63.100 0.047 0.000 0.765 65 P CB 0.098 31.819 31.700 0.035 0.000 0.823 66 Y N 3.119 123.402 120.300 -0.028 0.000 2.518 66 Y HA 0.039 4.606 4.550 0.029 0.000 0.337 66 Y C 0.585 176.477 175.900 -0.012 0.000 1.261 66 Y CA 0.347 58.430 58.100 -0.028 0.000 1.856 66 Y CB -0.447 37.981 38.460 -0.054 0.000 1.798 66 Y HN 0.220 nan 8.280 nan 0.000 0.440 67 E N 4.692 124.829 120.200 -0.104 0.000 2.113 67 E HA 0.136 4.504 4.350 0.031 0.000 0.273 67 E C 0.442 176.963 176.600 -0.132 0.000 0.924 67 E CA -0.238 56.130 56.400 -0.054 0.000 0.764 67 E CB 0.968 30.648 29.700 -0.033 0.000 1.104 67 E HN 0.662 nan 8.360 nan 0.000 0.406 68 K N 2.764 123.122 120.400 -0.069 0.000 2.044 68 K HA -0.255 4.083 4.320 0.031 0.000 0.224 68 K C 0.946 177.500 176.600 -0.077 0.000 1.056 68 K CA 2.343 58.589 56.287 -0.068 0.000 0.962 68 K CB 0.030 32.533 32.500 0.005 0.000 0.730 68 K HN 0.420 nan 8.250 nan 0.000 0.453 69 D N 0.574 120.946 120.400 -0.047 0.000 2.117 69 D HA -0.129 4.530 4.640 0.031 0.000 0.197 69 D C 1.858 178.128 176.300 -0.050 0.000 0.987 69 D CA 0.729 54.706 54.000 -0.038 0.000 0.829 69 D CB -0.285 40.500 40.800 -0.024 0.000 0.961 69 D HN 0.034 nan 8.370 nan 0.000 0.460 70 L N 0.610 121.796 121.223 -0.061 0.000 2.056 70 L HA -0.105 4.253 4.340 0.031 0.000 0.207 70 L C 1.927 178.754 176.870 -0.072 0.000 1.078 70 L CA 1.234 56.038 54.840 -0.060 0.000 0.749 70 L CB -0.360 41.666 42.059 -0.054 0.000 0.901 70 L HN -0.042 nan 8.230 nan 0.000 0.433 71 I N -0.265 120.221 120.570 -0.140 0.000 2.142 71 I HA -0.307 3.882 4.170 0.031 0.000 0.240 71 I C 2.611 178.678 176.117 -0.083 0.000 1.078 71 I CA 1.613 62.804 61.300 -0.180 0.000 1.343 71 I CB -0.938 36.789 38.000 -0.454 0.000 1.046 71 I HN 0.266 nan 8.210 nan 0.000 0.405 72 I N 0.602 121.129 120.570 -0.073 0.000 2.163 72 I HA -0.333 3.855 4.170 0.031 0.000 0.243 72 I C 2.632 178.755 176.117 0.009 0.000 1.085 72 I CA 1.581 62.867 61.300 -0.023 0.000 1.347 72 I CB -0.408 37.582 38.000 -0.017 0.000 1.044 72 I HN 0.362 nan 8.210 nan 0.000 0.408 73 E N 1.150 121.350 120.200 0.001 0.000 2.023 73 E HA -0.255 4.113 4.350 0.031 0.000 0.196 73 E C 2.368 179.008 176.600 0.066 0.000 1.003 73 E CA 1.251 57.661 56.400 0.017 0.000 0.809 73 E CB 0.062 29.752 29.700 -0.018 0.000 0.755 73 E HN 0.264 nan 8.360 nan 0.000 0.449 74 R N 0.554 121.094 120.500 0.066 0.000 2.115 74 R HA -0.082 4.276 4.340 0.031 0.000 0.230 74 R C 2.188 178.687 176.300 0.332 0.000 1.111 74 R CA 1.232 57.436 56.100 0.173 0.000 0.976 74 R CB -0.621 29.779 30.300 0.168 0.000 0.870 74 R HN 0.468 nan 8.270 nan 0.000 0.445 75 E N 0.833 121.150 120.200 0.195 0.000 2.047 75 E HA -0.134 4.235 4.350 0.031 0.000 0.191 75 E C 1.418 178.106 176.600 0.148 0.000 0.987 75 E CA 0.948 57.447 56.400 0.164 0.000 0.799 75 E CB 0.083 29.813 29.700 0.050 0.000 0.752 75 E HN 0.210 nan 8.360 nan 0.000 0.449 76 N N 0.037 118.799 118.700 0.103 0.000 2.244 76 N HA -0.145 4.613 4.740 0.031 0.000 0.183 76 N C 1.599 177.148 175.510 0.066 0.000 1.016 76 N CA 0.750 53.838 53.050 0.063 0.000 0.866 76 N CB -0.341 38.172 38.487 0.043 0.000 0.980 76 N HN 0.210 nan 8.380 nan 0.000 0.430 77 F N 0.318 120.241 119.950 -0.046 0.000 2.051 77 F HA -0.158 4.380 4.527 0.019 0.000 0.296 77 F C 1.939 177.628 175.800 -0.185 0.000 1.122 77 F CA 1.500 59.404 58.000 -0.159 0.000 1.201 77 F CB -0.637 38.210 39.000 -0.256 0.000 0.978 77 F HN -0.017 nan 8.300 nan 0.000 0.472 78 W N 0.662 121.950 121.300 -0.020 0.000 2.374 78 W HA -0.126 4.546 4.660 0.020 0.000 0.288 78 W C 2.402 178.820 176.519 -0.169 0.000 1.218 78 W CA 1.263 58.530 57.345 -0.130 0.000 1.245 78 W CB -0.460 29.018 29.460 0.030 0.000 1.126 78 W HN 0.048 nan 8.180 nan 0.000 0.545 79 I N 0.342 120.954 120.570 0.071 0.000 2.179 79 I HA -0.343 3.845 4.170 0.031 0.000 0.242 79 I C 2.517 178.592 176.117 -0.070 0.000 1.088 79 I CA 1.563 62.859 61.300 -0.008 0.000 1.357 79 I CB -0.590 37.394 38.000 -0.027 0.000 1.051 79 I HN -0.053 nan 8.210 nan 0.000 0.409 80 K N 0.757 121.078 120.400 -0.133 0.000 2.025 80 K HA -0.195 4.143 4.320 0.031 0.000 0.207 80 K C 2.076 178.541 176.600 -0.224 0.000 1.049 80 K CA 1.325 57.511 56.287 -0.168 0.000 0.933 80 K CB 0.046 32.436 32.500 -0.183 0.000 0.714 80 K HN 0.132 nan 8.250 nan 0.000 0.438 81 E N 0.665 120.632 120.200 -0.389 0.000 2.153 81 E HA -0.146 4.223 4.350 0.031 0.000 0.194 81 E C 1.802 178.310 176.600 -0.154 0.000 0.988 81 E CA 0.991 57.158 56.400 -0.390 0.000 0.811 81 E CB 0.062 29.307 29.700 -0.758 0.000 0.746 81 E HN 0.410 nan 8.360 nan 0.000 0.466 82 L N 0.157 121.347 121.223 -0.056 0.000 2.607 82 L HA 0.155 4.513 4.340 0.031 0.000 0.228 82 L C 0.707 177.564 176.870 -0.022 0.000 1.123 82 L CA -0.129 54.720 54.840 0.016 0.000 0.890 82 L CB -0.314 41.804 42.059 0.099 0.000 1.103 82 L HN 0.154 nan 8.230 nan 0.000 0.468 83 N N 1.004 119.672 118.700 -0.053 0.000 2.727 83 N HA -0.224 4.535 4.740 0.031 0.000 0.249 83 N C 1.059 176.538 175.510 -0.051 0.000 1.048 83 N CA 0.379 53.396 53.050 -0.055 0.000 0.714 83 N CB -0.151 38.305 38.487 -0.051 0.000 0.959 83 N HN 0.463 nan 8.380 nan 0.000 0.544 84 S N -1.400 114.274 115.700 -0.044 0.000 2.607 84 S HA -0.010 4.478 4.470 0.031 0.000 0.224 84 S C 1.413 175.981 174.600 -0.054 0.000 0.969 84 S CA 0.531 58.701 58.200 -0.051 0.000 0.927 84 S CB 0.482 63.662 63.200 -0.033 0.000 0.772 84 S HN 0.431 nan 8.310 nan 0.000 0.533 85 K N 1.131 121.504 120.400 -0.045 0.000 2.102 85 K HA 0.324 4.662 4.320 0.031 0.000 0.206 85 K C 1.880 178.465 176.600 -0.025 0.000 1.031 85 K CA 0.748 57.019 56.287 -0.026 0.000 0.962 85 K CB -0.180 32.306 32.500 -0.023 0.000 0.811 85 K HN 0.321 nan 8.250 nan 0.000 0.453 86 I N 1.035 121.586 120.570 -0.031 0.000 2.252 86 I HA -0.199 3.990 4.170 0.031 0.000 0.245 86 I C 1.230 177.321 176.117 -0.044 0.000 1.102 86 I CA 1.051 62.334 61.300 -0.029 0.000 1.385 86 I CB -0.058 37.926 38.000 -0.027 0.000 1.064 86 I HN 0.206 nan 8.210 nan 0.000 0.414 87 N N 0.438 119.100 118.700 -0.064 0.000 2.416 87 N HA 0.232 4.990 4.740 0.031 0.000 0.267 87 N C -0.230 175.183 175.510 -0.161 0.000 1.294 87 N CA -0.047 52.949 53.050 -0.090 0.000 0.891 87 N CB 0.501 38.948 38.487 -0.066 0.000 1.238 87 N HN 0.234 nan 8.380 nan 0.000 0.508 88 G N -1.308 107.379 108.800 -0.189 0.000 3.021 88 G HA2 0.259 4.238 3.960 0.031 0.000 0.290 88 G HA3 0.259 4.238 3.960 0.031 0.000 0.290 88 G C -0.583 174.110 174.900 -0.345 0.000 1.291 88 G CA -0.441 44.466 45.100 -0.320 0.000 0.834 88 G HN 0.204 nan 8.290 nan 0.000 0.564 89 Y N 0.185 120.574 120.300 0.149 0.000 2.457 89 Y HA 0.285 4.852 4.550 0.028 0.000 0.263 89 Y C 1.308 177.351 175.900 0.238 0.000 1.164 89 Y CA -0.667 57.556 58.100 0.206 0.000 1.274 89 Y CB 0.353 38.970 38.460 0.261 0.000 1.097 89 Y HN 0.116 nan 8.280 nan 0.000 0.523 90 N N 1.823 120.630 118.700 0.178 0.000 2.508 90 N HA 0.130 4.889 4.740 0.031 0.000 0.264 90 N C 0.770 176.343 175.510 0.104 0.000 1.216 90 N CA 0.347 53.437 53.050 0.067 0.000 0.943 90 N CB 1.230 39.654 38.487 -0.106 0.000 1.113 90 N HN 0.372 nan 8.380 nan 0.000 0.447 91 I N -2.043 118.600 120.570 0.121 0.000 4.025 91 I HA 0.559 4.748 4.170 0.031 0.000 0.336 91 I C 0.245 176.400 176.117 0.064 0.000 1.390 91 I CA -0.331 61.029 61.300 0.101 0.000 1.099 91 I CB 0.342 38.418 38.000 0.128 0.000 1.049 91 I HN 0.324 nan 8.210 nan 0.000 0.394 92 A N 0.238 123.084 122.820 0.043 0.000 2.490 92 A HA 0.442 4.781 4.320 0.031 0.000 0.292 92 A C -1.703 175.887 177.584 0.011 0.000 1.047 92 A CA -0.730 51.324 52.037 0.028 0.000 0.632 92 A CB 0.425 19.449 19.000 0.039 0.000 1.323 92 A HN 0.103 nan 8.150 nan 0.000 0.448 93 D N 0.960 121.366 120.400 0.010 0.000 2.357 93 D HA 0.526 5.184 4.640 0.031 0.000 0.242 93 D C 1.098 177.404 176.300 0.010 0.000 1.153 93 D CA 0.949 54.952 54.000 0.004 0.000 0.918 93 D CB 1.170 41.974 40.800 0.006 0.000 1.181 93 D HN 0.922 nan 8.370 nan 0.000 0.435 94 A N 0.000 122.825 122.820 0.008 0.000 2.254 94 A HA 0.000 4.338 4.320 0.031 0.000 0.244 94 A CA 0.000 52.046 52.037 0.015 0.000 0.836 94 A CB 0.000 19.008 19.000 0.014 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486