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 2dqc_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSVTPGNSVS LScRASQSIG NNLHWYQQKS HESPRLLIKY DATA SEQUENCE ASQSISGIPS RFSGSGSGTD FTLSINSVET EDFGMYFcQQ SNSWPYTFGG DATA SEQUENCE GTKLEIK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.271 176.300 -0.049 0.000 2.045 1 D CA 0.000 53.960 54.000 -0.067 0.000 0.868 1 D CB 0.000 40.738 40.800 -0.104 0.000 0.688 2 I N 1.068 121.604 120.570 -0.056 0.000 2.471 2 I HA 0.162 4.333 4.170 0.001 0.000 0.286 2 I C 0.095 176.185 176.117 -0.046 0.000 1.079 2 I CA -0.341 60.934 61.300 -0.041 0.000 1.398 2 I CB 0.764 38.737 38.000 -0.045 0.000 1.403 2 I HN -0.034 nan 8.210 nan 0.000 0.530 3 V N 8.025 127.924 119.914 -0.025 0.000 2.427 3 V HA 0.358 4.479 4.120 0.001 0.000 0.286 3 V C 0.138 176.227 176.094 -0.009 0.000 1.034 3 V CA -0.559 61.732 62.300 -0.015 0.000 0.893 3 V CB 1.532 33.354 31.823 -0.002 0.000 0.982 3 V HN 0.458 nan 8.190 nan 0.000 0.452 4 L N 4.426 125.643 121.223 -0.010 0.000 2.296 4 L HA 0.552 4.893 4.340 0.001 0.000 0.286 4 L C 0.004 176.892 176.870 0.030 0.000 1.023 4 L CA -0.199 54.636 54.840 -0.008 0.000 0.812 4 L CB 1.877 43.903 42.059 -0.056 0.000 1.223 4 L HN 0.571 nan 8.230 nan 0.000 0.421 5 T N 2.709 117.290 114.554 0.046 0.000 2.770 5 T HA 0.374 4.725 4.350 0.001 0.000 0.283 5 T C -0.326 174.425 174.700 0.086 0.000 0.988 5 T CA -0.537 61.601 62.100 0.063 0.000 0.957 5 T CB 1.428 70.330 68.868 0.057 0.000 0.930 5 T HN 0.480 nan 8.240 nan 0.000 0.443 6 Q N 1.828 121.687 119.800 0.098 0.000 2.235 6 Q HA 0.715 5.055 4.340 0.001 0.000 0.256 6 Q C -0.436 175.630 176.000 0.110 0.000 0.951 6 Q CA -0.790 55.091 55.803 0.130 0.000 0.890 6 Q CB 1.754 30.581 28.738 0.150 0.000 1.279 6 Q HN 0.817 nan 8.270 nan 0.000 0.444 7 S N 0.846 116.618 115.700 0.120 0.000 2.537 7 S HA 0.653 5.124 4.470 0.001 0.000 0.270 7 S C -2.881 171.766 174.600 0.078 0.000 1.142 7 S CA -1.297 56.954 58.200 0.085 0.000 0.870 7 S CB 1.984 65.226 63.200 0.070 0.000 1.112 7 S HN 0.359 nan 8.310 nan 0.000 0.466 8 P HA 0.389 nan 4.420 nan 0.000 0.277 8 P C 0.778 178.106 177.300 0.048 0.000 1.271 8 P CA -0.384 62.742 63.100 0.043 0.000 0.795 8 P CB 0.743 32.461 31.700 0.029 0.000 1.101 9 A N 0.607 123.452 122.820 0.040 0.000 1.969 9 A HA 0.052 4.373 4.320 0.001 0.000 0.218 9 A C 0.890 178.493 177.584 0.031 0.000 1.169 9 A CA 1.465 53.524 52.037 0.038 0.000 0.635 9 A CB -0.849 18.171 19.000 0.033 0.000 0.810 9 A HN 0.625 nan 8.150 nan 0.000 0.445 10 T N -0.862 113.710 114.554 0.029 0.000 2.933 10 T HA 0.582 4.933 4.350 0.001 0.000 0.305 10 T C -1.228 173.489 174.700 0.028 0.000 1.092 10 T CA -0.312 61.805 62.100 0.028 0.000 1.008 10 T CB 1.741 70.620 68.868 0.019 0.000 1.102 10 T HN 0.278 nan 8.240 nan 0.000 0.469 11 L N 1.924 123.169 121.223 0.036 0.000 2.476 11 L HA 0.631 4.972 4.340 0.001 0.000 0.269 11 L C -0.899 175.998 176.870 0.046 0.000 0.965 11 L CA -0.393 54.467 54.840 0.032 0.000 0.845 11 L CB 1.695 43.768 42.059 0.023 0.000 1.259 11 L HN 0.629 nan 8.230 nan 0.000 0.403 12 S N 3.408 119.125 115.700 0.029 0.000 2.489 12 S HA 0.730 5.201 4.470 0.001 0.000 0.291 12 S C -0.791 173.838 174.600 0.049 0.000 1.151 12 S CA -0.487 57.727 58.200 0.024 0.000 1.082 12 S CB 1.984 65.178 63.200 -0.011 0.000 1.019 12 S HN 0.458 nan 8.310 nan 0.000 0.492 13 V N 2.789 122.764 119.914 0.102 0.000 3.087 13 V HA 0.557 4.678 4.120 0.001 0.000 0.306 13 V C -0.778 175.415 176.094 0.165 0.000 1.187 13 V CA -0.492 61.878 62.300 0.116 0.000 0.999 13 V CB 2.569 34.461 31.823 0.115 0.000 1.049 13 V HN 0.870 nan 8.190 nan 0.000 0.431 14 T N 7.130 121.746 114.554 0.104 0.000 2.806 14 T HA 0.441 4.792 4.350 0.001 0.000 0.290 14 T C -2.721 172.048 174.700 0.115 0.000 0.966 14 T CA -0.858 61.307 62.100 0.109 0.000 1.060 14 T CB 1.320 70.218 68.868 0.051 0.000 0.927 14 T HN 0.583 nan 8.240 nan 0.000 0.485 15 P HA 0.148 nan 4.420 nan 0.000 0.263 15 P C 1.069 178.376 177.300 0.011 0.000 1.175 15 P CA 1.138 64.280 63.100 0.070 0.000 0.761 15 P CB 0.260 32.018 31.700 0.097 0.000 0.794 16 G N 1.868 110.647 108.800 -0.036 0.000 2.284 16 G HA2 -0.189 3.772 3.960 0.001 0.000 0.216 16 G HA3 -0.189 3.772 3.960 0.001 0.000 0.216 16 G C 0.338 175.208 174.900 -0.049 0.000 1.009 16 G CA -0.456 44.619 45.100 -0.041 0.000 0.625 16 G HN 0.531 nan 8.290 nan 0.000 0.501 17 N N 0.953 119.629 118.700 -0.039 0.000 2.493 17 N HA 0.626 5.367 4.740 0.001 0.000 0.275 17 N C -0.123 175.341 175.510 -0.076 0.000 1.186 17 N CA 0.196 53.219 53.050 -0.044 0.000 0.978 17 N CB 1.409 39.883 38.487 -0.021 0.000 1.184 17 N HN 0.265 nan 8.380 nan 0.000 0.487 18 S N -0.160 115.492 115.700 -0.081 0.000 2.608 18 S HA 0.680 5.150 4.470 0.001 0.000 0.291 18 S C 0.057 174.595 174.600 -0.104 0.000 1.146 18 S CA -0.775 57.358 58.200 -0.112 0.000 1.043 18 S CB 1.297 64.433 63.200 -0.107 0.000 1.037 18 S HN 0.403 nan 8.310 nan 0.000 0.520 19 V N -0.720 119.111 119.914 -0.138 0.000 3.130 19 V HA 0.924 5.045 4.120 0.001 0.000 0.310 19 V C -0.692 175.308 176.094 -0.158 0.000 1.158 19 V CA -0.696 61.528 62.300 -0.127 0.000 1.029 19 V CB 1.954 33.703 31.823 -0.124 0.000 1.057 19 V HN 0.695 nan 8.190 nan 0.000 0.436 20 S N 2.086 117.706 115.700 -0.134 0.000 2.571 20 S HA 0.785 5.255 4.470 0.001 0.000 0.284 20 S C -0.882 173.641 174.600 -0.128 0.000 1.128 20 S CA -0.606 57.506 58.200 -0.146 0.000 0.970 20 S CB 1.354 64.496 63.200 -0.097 0.000 1.039 20 S HN 0.761 nan 8.310 nan 0.000 0.485 21 L N 2.135 123.248 121.223 -0.183 0.000 2.329 21 L HA 0.661 5.002 4.340 0.001 0.000 0.279 21 L C 0.207 177.106 176.870 0.048 0.000 1.014 21 L CA -0.653 54.131 54.840 -0.092 0.000 0.814 21 L CB 1.888 43.846 42.059 -0.169 0.000 1.257 21 L HN 0.585 nan 8.230 nan 0.000 0.424 22 S N 1.574 117.378 115.700 0.173 0.000 2.565 22 S HA 0.558 5.029 4.470 0.001 0.000 0.290 22 S C -0.880 173.945 174.600 0.375 0.000 1.150 22 S CA -0.453 57.904 58.200 0.262 0.000 1.058 22 S CB 1.396 64.686 63.200 0.150 0.000 1.032 22 S HN 0.745 nan 8.310 nan 0.000 0.510 23 c N 5.780 124.620 118.600 0.399 0.000 2.505 23 c HA 0.663 5.234 4.570 0.001 0.000 0.342 23 c C -0.873 173.368 174.090 0.253 0.000 1.121 23 c CA -0.564 55.916 56.329 0.253 0.000 1.306 23 c CB 0.002 42.533 42.510 0.036 0.000 1.897 23 c HN 1.062 nan 8.230 nan 0.000 0.446 24 R N 3.812 124.412 120.500 0.167 0.000 2.494 24 R HA 0.751 5.091 4.340 0.001 0.000 0.305 24 R C -0.293 176.077 176.300 0.116 0.000 0.959 24 R CA -0.219 55.978 56.100 0.162 0.000 0.864 24 R CB 1.950 32.315 30.300 0.108 0.000 1.159 24 R HN 0.841 nan 8.270 nan 0.000 0.446 25 A N 1.019 123.926 122.820 0.144 0.000 2.306 25 A HA 0.258 4.579 4.320 0.001 0.000 0.314 25 A C 1.041 178.663 177.584 0.063 0.000 1.164 25 A CA -0.565 51.522 52.037 0.083 0.000 0.822 25 A CB 1.009 20.071 19.000 0.104 0.000 1.130 25 A HN 0.890 nan 8.150 nan 0.000 0.496 26 S N 0.820 116.541 115.700 0.034 0.000 2.474 26 S HA -0.030 4.441 4.470 0.001 0.000 0.235 26 S C 0.603 175.221 174.600 0.029 0.000 0.997 26 S CA 1.129 59.345 58.200 0.027 0.000 0.949 26 S CB -0.497 62.711 63.200 0.014 0.000 0.766 26 S HN 0.981 nan 8.310 nan 0.000 0.517 27 Q N -0.324 119.498 119.800 0.036 0.000 2.534 27 Q HA 0.588 4.929 4.340 0.001 0.000 0.290 27 Q C -1.008 175.027 176.000 0.058 0.000 0.991 27 Q CA -0.896 54.930 55.803 0.038 0.000 0.783 27 Q CB 1.080 29.834 28.738 0.027 0.000 1.470 27 Q HN -0.008 nan 8.270 nan 0.000 0.406 28 S N 0.619 116.354 115.700 0.058 0.000 2.549 28 S HA 0.211 4.682 4.470 0.001 0.000 0.286 28 S C 0.598 175.250 174.600 0.086 0.000 1.314 28 S CA -0.196 58.052 58.200 0.080 0.000 1.062 28 S CB -0.195 63.040 63.200 0.059 0.000 0.865 28 S HN 0.594 nan 8.310 nan 0.000 0.498 29 I N 2.232 122.881 120.570 0.131 0.000 3.966 29 I HA 0.488 4.659 4.170 0.001 0.000 0.324 29 I C 1.022 177.215 176.117 0.126 0.000 1.517 29 I CA -0.303 61.049 61.300 0.087 0.000 1.117 29 I CB -0.456 37.542 38.000 -0.005 0.000 1.190 29 I HN 0.840 nan 8.210 nan 0.000 0.466 30 G N 4.086 112.985 108.800 0.165 0.000 2.602 30 G HA2 -0.436 3.525 3.960 0.001 0.000 0.310 30 G HA3 -0.436 3.525 3.960 0.001 0.000 0.310 30 G C 0.541 175.599 174.900 0.264 0.000 1.183 30 G CA 0.954 46.151 45.100 0.162 0.000 0.979 30 G HN 0.750 nan 8.290 nan 0.000 0.545 31 N N 1.302 120.129 118.700 0.212 0.000 2.200 31 N HA 0.091 4.832 4.740 0.001 0.000 0.224 31 N C 0.210 175.812 175.510 0.153 0.000 1.179 31 N CA 0.238 53.447 53.050 0.264 0.000 0.877 31 N CB -0.176 38.440 38.487 0.216 0.000 1.072 31 N HN 0.476 nan 8.380 nan 0.000 0.519 32 N N 1.439 120.159 118.700 0.033 0.000 3.259 32 N HA 0.062 4.803 4.740 0.001 0.000 0.308 32 N C -0.930 174.180 175.510 -0.667 0.000 1.334 32 N CA 0.028 52.986 53.050 -0.153 0.000 1.202 32 N CB 0.546 39.038 38.487 0.008 0.000 1.485 32 N HN 0.303 nan 8.380 nan 0.000 0.549 33 L N 1.832 122.499 121.223 -0.926 0.000 2.409 33 L HA 0.391 4.732 4.340 0.001 0.000 0.272 33 L C -1.018 175.193 176.870 -1.099 0.000 0.980 33 L CA -0.398 53.760 54.840 -1.137 0.000 0.826 33 L CB 1.513 42.663 42.059 -1.516 0.000 1.268 33 L HN 0.278 nan 8.230 nan 0.000 0.407 34 H N 2.869 121.626 119.070 -0.522 0.000 2.621 34 H HA 0.374 4.931 4.556 0.002 0.000 0.360 34 H C -1.497 173.587 175.328 -0.407 0.000 1.163 34 H CA -0.433 55.383 56.048 -0.387 0.000 1.194 34 H CB 1.511 31.049 29.762 -0.373 0.000 1.649 34 H HN 0.572 nan 8.280 nan 0.000 0.532 35 W N 1.273 122.546 121.300 -0.045 0.000 2.587 35 W HA 0.411 5.072 4.660 0.001 0.000 0.324 35 W C -0.868 175.592 176.519 -0.098 0.000 1.040 35 W CA -0.503 56.861 57.345 0.031 0.000 1.222 35 W CB 1.040 30.534 29.460 0.056 0.000 1.381 35 W HN 0.411 nan 8.180 nan 0.000 0.483 36 Y N 1.355 121.887 120.300 0.386 0.000 2.485 36 Y HA 0.375 4.926 4.550 0.001 0.000 0.345 36 Y C 0.037 176.042 175.900 0.174 0.000 0.998 36 Y CA -1.181 57.066 58.100 0.246 0.000 1.059 36 Y CB 2.256 40.867 38.460 0.251 0.000 1.234 36 Y HN 0.295 nan 8.280 nan 0.000 0.461 37 Q N 2.651 122.534 119.800 0.139 0.000 2.342 37 Q HA 0.453 4.794 4.340 0.001 0.000 0.267 37 Q C -1.634 174.330 176.000 -0.059 0.000 1.038 37 Q CA -0.887 54.774 55.803 -0.237 0.000 0.832 37 Q CB 2.045 30.563 28.738 -0.366 0.000 1.323 37 Q HN 0.794 nan 8.270 nan 0.000 0.448 38 Q N 3.144 122.881 119.800 -0.105 0.000 2.263 38 Q HA 0.386 4.727 4.340 0.001 0.000 0.266 38 Q C -1.712 174.267 176.000 -0.035 0.000 1.002 38 Q CA -0.546 55.263 55.803 0.008 0.000 0.790 38 Q CB 1.713 30.544 28.738 0.154 0.000 1.272 38 Q HN 0.530 nan 8.270 nan 0.000 0.435 39 K N 1.339 121.722 120.400 -0.028 0.000 2.123 39 K HA 0.381 4.702 4.320 0.001 0.000 0.248 39 K C -0.365 176.205 176.600 -0.050 0.000 0.969 39 K CA -0.750 55.521 56.287 -0.025 0.000 0.882 39 K CB 1.800 34.300 32.500 -0.000 0.000 1.080 39 K HN 0.568 nan 8.250 nan 0.000 0.441 40 S N 2.041 117.681 115.700 -0.099 0.000 2.593 40 S HA -0.103 4.368 4.470 0.001 0.000 0.300 40 S C -0.000 174.451 174.600 -0.248 0.000 1.267 40 S CA 0.304 58.330 58.200 -0.291 0.000 1.065 40 S CB -0.277 62.706 63.200 -0.362 0.000 0.807 40 S HN 0.738 nan 8.310 nan 0.000 0.499 41 H N 0.498 119.573 119.070 0.008 0.000 2.770 41 H HA -0.136 4.421 4.556 0.002 0.000 0.309 41 H C -0.020 175.308 175.328 0.000 0.000 1.206 41 H CA 1.380 57.429 56.048 0.001 0.000 1.147 41 H CB -1.684 28.081 29.762 0.004 0.000 1.422 41 H HN 0.791 nan 8.280 nan 0.000 0.420 42 E N 0.129 120.359 120.200 0.050 0.000 2.392 42 E HA 0.413 4.764 4.350 0.001 0.000 0.279 42 E C -0.372 176.230 176.600 0.003 0.000 0.964 42 E CA -0.292 56.128 56.400 0.033 0.000 0.777 42 E CB 1.801 31.518 29.700 0.028 0.000 1.249 42 E HN 0.251 nan 8.360 nan 0.000 0.449 43 S N 2.149 117.851 115.700 0.002 0.000 2.603 43 S HA 0.470 4.941 4.470 0.001 0.000 0.268 43 S C -2.391 172.206 174.600 -0.005 0.000 1.317 43 S CA -1.089 57.101 58.200 -0.018 0.000 1.012 43 S CB 0.794 63.988 63.200 -0.009 0.000 0.926 43 S HN 0.241 nan 8.310 nan 0.000 0.539 44 P HA 0.274 nan 4.420 nan 0.000 0.269 44 P C -0.627 176.774 177.300 0.168 0.000 1.215 44 P CA -0.316 62.809 63.100 0.043 0.000 0.780 44 P CB 0.380 31.997 31.700 -0.139 0.000 0.898 45 R N 2.279 122.928 120.500 0.249 0.000 2.476 45 R HA 0.410 4.751 4.340 0.001 0.000 0.305 45 R C -1.185 175.182 176.300 0.112 0.000 0.965 45 R CA -1.034 55.164 56.100 0.163 0.000 0.867 45 R CB 0.680 30.998 30.300 0.029 0.000 1.176 45 R HN 0.325 nan 8.270 nan 0.000 0.447 46 L N 5.834 127.027 121.223 -0.049 0.000 2.477 46 L HA 0.141 4.482 4.340 0.001 0.000 0.272 46 L C -0.038 176.679 176.870 -0.256 0.000 1.157 46 L CA 0.626 55.191 54.840 -0.459 0.000 0.889 46 L CB 0.748 42.563 42.059 -0.406 0.000 1.158 46 L HN 0.848 nan 8.230 nan 0.000 0.473 47 L N 5.344 126.421 121.223 -0.242 0.000 2.362 47 L HA 0.308 4.649 4.340 0.001 0.000 0.204 47 L C -0.016 176.811 176.870 -0.072 0.000 1.060 47 L CA 0.068 54.797 54.840 -0.186 0.000 0.827 47 L CB 0.129 42.036 42.059 -0.252 0.000 1.027 47 L HN 0.434 nan 8.230 nan 0.000 0.474 48 I N 0.813 121.388 120.570 0.007 0.000 2.619 48 I HA 0.262 4.433 4.170 0.001 0.000 0.292 48 I C -0.737 175.437 176.117 0.095 0.000 1.100 48 I CA -0.473 60.887 61.300 0.100 0.000 1.043 48 I CB 2.093 40.225 38.000 0.221 0.000 1.239 48 I HN 0.150 nan 8.210 nan 0.000 0.420 49 K N 4.013 124.474 120.400 0.103 0.000 2.328 49 K HA 0.553 4.874 4.320 0.001 0.000 0.246 49 K C -1.131 175.606 176.600 0.229 0.000 0.955 49 K CA -0.614 55.748 56.287 0.125 0.000 0.817 49 K CB 1.504 33.986 32.500 -0.030 0.000 1.208 49 K HN 0.333 nan 8.250 nan 0.000 0.432 50 Y N 0.973 121.447 120.300 0.290 0.000 3.037 50 Y HA -0.335 4.216 4.550 0.001 0.000 0.204 50 Y C 1.064 177.009 175.900 0.075 0.000 1.275 50 Y CA 1.109 59.258 58.100 0.082 0.000 1.066 50 Y CB -2.409 36.121 38.460 0.116 0.000 1.305 50 Y HN 1.074 nan 8.280 nan 0.000 0.499 51 A N -1.556 121.346 122.820 0.136 0.000 2.070 51 A HA -0.393 3.928 4.320 0.001 0.000 0.231 51 A C 1.716 179.480 177.584 0.301 0.000 0.501 51 A CA 2.921 55.126 52.037 0.280 0.000 1.119 51 A CB -2.048 17.190 19.000 0.397 0.000 1.430 51 A HN 1.689 nan 8.150 nan 0.000 0.706 52 S N -1.463 114.377 115.700 0.233 0.000 2.820 52 S HA 0.364 4.835 4.470 0.001 0.000 0.265 52 S C 0.123 174.810 174.600 0.145 0.000 1.043 52 S CA 0.473 58.778 58.200 0.175 0.000 1.245 52 S CB 0.059 63.343 63.200 0.140 0.000 1.187 52 S HN 0.740 nan 8.310 nan 0.000 0.673 53 Q N 2.362 122.264 119.800 0.169 0.000 2.296 53 Q HA 0.448 4.789 4.340 0.001 0.000 0.262 53 Q C -0.465 175.602 176.000 0.112 0.000 0.981 53 Q CA -0.077 55.811 55.803 0.141 0.000 0.905 53 Q CB 0.943 29.791 28.738 0.182 0.000 1.186 53 Q HN 0.299 nan 8.270 nan 0.000 0.399 54 S N 2.358 118.109 115.700 0.085 0.000 2.585 54 S HA 0.281 4.752 4.470 0.001 0.000 0.273 54 S C 0.094 174.726 174.600 0.053 0.000 1.339 54 S CA -0.323 57.917 58.200 0.067 0.000 1.028 54 S CB 0.495 63.730 63.200 0.058 0.000 0.906 54 S HN 0.378 nan 8.310 nan 0.000 0.528 55 I N 1.908 122.500 120.570 0.036 0.000 2.406 55 I HA 0.246 4.417 4.170 0.001 0.000 0.290 55 I C 0.564 176.692 176.117 0.019 0.000 0.999 55 I CA -0.438 60.872 61.300 0.017 0.000 1.124 55 I CB 1.485 39.475 38.000 -0.016 0.000 1.289 55 I HN 0.551 nan 8.210 nan 0.000 0.441 56 S N 4.046 119.757 115.700 0.019 0.000 2.546 56 S HA 0.338 4.809 4.470 0.001 0.000 0.290 56 S C 1.172 175.782 174.600 0.017 0.000 1.290 56 S CA 1.075 59.287 58.200 0.020 0.000 1.069 56 S CB 0.118 63.328 63.200 0.018 0.000 0.846 56 S HN 1.143 nan 8.310 nan 0.000 0.495 57 G N 3.897 112.710 108.800 0.023 0.000 2.194 57 G HA2 -0.180 3.781 3.960 0.001 0.000 0.236 57 G HA3 -0.180 3.781 3.960 0.001 0.000 0.236 57 G C 0.045 174.962 174.900 0.028 0.000 0.987 57 G CA 0.057 45.170 45.100 0.023 0.000 0.635 57 G HN 0.639 nan 8.290 nan 0.000 0.520 58 I N 1.657 122.247 120.570 0.033 0.000 2.428 58 I HA 0.388 4.559 4.170 0.001 0.000 0.296 58 I C -1.732 174.458 176.117 0.122 0.000 0.985 58 I CA -2.789 58.541 61.300 0.050 0.000 1.260 58 I CB 0.742 38.746 38.000 0.006 0.000 1.389 58 I HN -0.152 nan 8.210 nan 0.000 0.484 59 P HA 0.132 nan 4.420 nan 0.000 0.266 59 P C 0.679 178.097 177.300 0.196 0.000 1.195 59 P CA 0.096 63.319 63.100 0.205 0.000 0.768 59 P CB 0.581 32.435 31.700 0.257 0.000 0.838 60 S N 2.168 117.918 115.700 0.083 0.000 2.442 60 S HA -0.164 4.307 4.470 0.001 0.000 0.236 60 S C 1.577 176.177 174.600 0.001 0.000 1.007 60 S CA 0.938 59.167 58.200 0.049 0.000 0.965 60 S CB -0.467 62.743 63.200 0.017 0.000 0.773 60 S HN 0.579 nan 8.310 nan 0.000 0.504 61 R N 0.329 120.780 120.500 -0.080 0.000 2.293 61 R HA 0.015 4.356 4.340 0.001 0.000 0.219 61 R C -0.401 175.701 176.300 -0.330 0.000 1.091 61 R CA 0.657 56.617 56.100 -0.234 0.000 1.004 61 R CB -0.540 29.549 30.300 -0.351 0.000 0.865 61 R HN 0.241 nan 8.270 nan 0.000 0.469 62 F N 2.022 121.935 119.950 -0.063 0.000 2.411 62 F HA 0.293 4.821 4.527 0.001 0.000 0.350 62 F C 0.431 176.184 175.800 -0.078 0.000 1.114 62 F CA -0.302 57.648 58.000 -0.084 0.000 1.135 62 F CB 1.624 40.595 39.000 -0.048 0.000 1.120 62 F HN 0.078 nan 8.300 nan 0.000 0.495 63 S N 1.555 117.286 115.700 0.051 0.000 2.556 63 S HA 0.922 5.393 4.470 0.001 0.000 0.271 63 S C -0.706 173.871 174.600 -0.039 0.000 1.135 63 S CA -0.817 57.393 58.200 0.017 0.000 0.858 63 S CB 1.754 64.948 63.200 -0.010 0.000 1.114 63 S HN 0.904 nan 8.310 nan 0.000 0.468 64 G N 0.388 109.197 108.800 0.014 0.000 2.519 64 G HA2 0.776 4.737 3.960 0.001 0.000 0.307 64 G HA3 0.776 4.737 3.960 0.001 0.000 0.307 64 G C -0.725 174.241 174.900 0.109 0.000 1.266 64 G CA -0.480 44.642 45.100 0.037 0.000 0.970 64 G HN 1.632 nan 8.290 nan 0.000 0.481 65 S N -1.027 114.765 115.700 0.153 0.000 2.625 65 S HA 0.953 5.424 4.470 0.001 0.000 0.271 65 S C -0.066 174.628 174.600 0.156 0.000 1.161 65 S CA 0.051 58.328 58.200 0.128 0.000 0.820 65 S CB 1.644 64.873 63.200 0.048 0.000 1.137 65 S HN 2.675 nan 8.310 nan 0.000 0.470 66 G N -0.022 108.794 108.800 0.026 0.000 2.497 66 G HA2 0.458 4.418 3.960 0.001 0.000 0.686 66 G HA3 0.458 4.418 3.960 0.001 0.000 0.686 66 G C -0.536 174.162 174.900 -0.337 0.000 1.288 66 G CA 0.135 45.101 45.100 -0.222 0.000 0.899 66 G HN 2.456 nan 8.290 nan 0.000 0.608 67 S N -1.259 114.005 115.700 -0.726 0.000 2.615 67 S HA 0.941 5.412 4.470 0.001 0.000 0.268 67 S C 1.161 175.487 174.600 -0.458 0.000 1.146 67 S CA 0.707 58.661 58.200 -0.411 0.000 0.818 67 S CB 1.209 64.355 63.200 -0.090 0.000 1.111 67 S HN 3.132 nan 8.310 nan 0.000 0.465 68 G N 1.522 110.294 108.800 -0.045 0.000 3.274 68 G HA2 -0.353 3.608 3.960 0.001 0.000 0.313 68 G HA3 -0.353 3.608 3.960 0.001 0.000 0.313 68 G C 0.926 175.892 174.900 0.110 0.000 1.295 68 G CA 1.699 46.809 45.100 0.017 0.000 1.004 68 G HN 2.306 nan 8.290 nan 0.000 0.614 69 T N -2.714 111.827 114.554 -0.021 0.000 2.975 69 T HA 0.393 4.744 4.350 0.001 0.000 0.261 69 T C 0.204 174.941 174.700 0.062 0.000 0.984 69 T CA 1.184 63.353 62.100 0.116 0.000 0.911 69 T CB 0.801 69.707 68.868 0.063 0.000 1.127 69 T HN 0.638 nan 8.240 nan 0.000 0.514 70 D N 0.411 120.644 120.400 -0.280 0.000 2.425 70 D HA 0.484 5.125 4.640 0.001 0.000 0.240 70 D C -1.494 174.506 176.300 -0.501 0.000 1.080 70 D CA -0.436 53.441 54.000 -0.204 0.000 0.836 70 D CB 1.048 41.770 40.800 -0.129 0.000 1.125 70 D HN 0.133 nan 8.370 nan 0.000 0.525 71 F N 0.760 120.782 119.950 0.120 0.000 2.593 71 F HA 0.492 5.019 4.527 0.001 0.000 0.320 71 F C 0.494 176.478 175.800 0.307 0.000 1.060 71 F CA -0.582 57.543 58.000 0.209 0.000 0.940 71 F CB 2.466 41.602 39.000 0.227 0.000 1.268 71 F HN -0.022 nan 8.300 nan 0.000 0.475 72 T N 2.495 117.320 114.554 0.450 0.000 2.933 72 T HA 0.545 4.896 4.350 0.001 0.000 0.305 72 T C -1.833 172.811 174.700 -0.093 0.000 1.092 72 T CA -0.492 61.730 62.100 0.203 0.000 1.008 72 T CB 1.985 70.886 68.868 0.056 0.000 1.102 72 T HN 0.485 nan 8.240 nan 0.000 0.469 73 L N 2.486 123.349 121.223 -0.600 0.000 2.313 73 L HA 0.788 5.129 4.340 0.001 0.000 0.283 73 L C -0.614 175.964 176.870 -0.487 0.000 1.013 73 L CA 0.100 54.382 54.840 -0.930 0.000 0.816 73 L CB 1.510 42.440 42.059 -1.882 0.000 1.236 73 L HN 0.609 nan 8.230 nan 0.000 0.419 74 S N 5.673 121.188 115.700 -0.309 0.000 2.503 74 S HA 0.715 5.186 4.470 0.001 0.000 0.301 74 S C -0.527 173.923 174.600 -0.249 0.000 1.087 74 S CA -0.442 57.617 58.200 -0.236 0.000 1.042 74 S CB 1.360 64.464 63.200 -0.160 0.000 1.043 74 S HN 0.525 nan 8.310 nan 0.000 0.489 75 I N 2.671 123.061 120.570 -0.300 0.000 2.411 75 I HA 0.314 4.485 4.170 0.001 0.000 0.284 75 I C -0.122 175.799 176.117 -0.326 0.000 1.012 75 I CA -0.359 60.679 61.300 -0.437 0.000 1.119 75 I CB 1.381 39.067 38.000 -0.523 0.000 1.261 75 I HN 0.585 nan 8.210 nan 0.000 0.448 76 N N 4.519 123.040 118.700 -0.299 0.000 2.415 76 N HA 0.103 4.844 4.740 0.001 0.000 0.246 76 N C -0.145 175.239 175.510 -0.210 0.000 1.078 76 N CA 0.189 53.115 53.050 -0.207 0.000 0.942 76 N CB 0.487 38.880 38.487 -0.156 0.000 1.140 76 N HN 0.670 nan 8.380 nan 0.000 0.501 77 S N 2.277 117.871 115.700 -0.176 0.000 3.823 77 S HA -0.146 4.325 4.470 0.001 0.000 0.560 77 S C -0.256 174.225 174.600 -0.199 0.000 0.724 77 S CA -0.371 57.738 58.200 -0.152 0.000 1.394 77 S CB -1.157 61.971 63.200 -0.121 0.000 0.856 77 S HN 0.412 nan 8.310 nan 0.000 0.768 78 V N 4.872 124.660 119.914 -0.210 0.000 2.694 78 V HA 0.162 4.283 4.120 0.001 0.000 0.306 78 V C 0.948 176.891 176.094 -0.252 0.000 1.054 78 V CA 0.463 62.599 62.300 -0.273 0.000 1.161 78 V CB 0.699 32.366 31.823 -0.260 0.000 0.916 78 V HN 0.655 nan 8.190 nan 0.000 0.490 79 E N 2.407 122.429 120.200 -0.297 0.000 2.249 79 E HA 0.343 4.694 4.350 0.001 0.000 0.263 79 E C 1.006 177.396 176.600 -0.350 0.000 0.950 79 E CA -0.539 55.729 56.400 -0.221 0.000 0.827 79 E CB 1.556 31.175 29.700 -0.135 0.000 1.220 79 E HN 0.629 nan 8.360 nan 0.000 0.411 80 T N 0.963 115.420 114.554 -0.161 0.000 2.803 80 T HA -0.191 4.160 4.350 0.001 0.000 0.269 80 T C 1.378 176.043 174.700 -0.058 0.000 1.052 80 T CA 1.841 63.913 62.100 -0.045 0.000 1.136 80 T CB -0.035 68.922 68.868 0.149 0.000 0.864 80 T HN 0.569 nan 8.240 nan 0.000 0.467 81 E N 1.080 121.252 120.200 -0.046 0.000 2.478 81 E HA -0.121 4.230 4.350 0.001 0.000 0.198 81 E C 0.878 177.491 176.600 0.022 0.000 1.046 81 E CA 0.865 57.277 56.400 0.020 0.000 0.870 81 E CB -0.084 29.640 29.700 0.040 0.000 0.818 81 E HN 0.362 nan 8.360 nan 0.000 0.527 82 D N 0.376 120.711 120.400 -0.109 0.000 2.348 82 D HA 0.026 4.667 4.640 0.001 0.000 0.211 82 D C -0.287 176.062 176.300 0.081 0.000 0.998 82 D CA 0.188 54.209 54.000 0.034 0.000 0.873 82 D CB -0.095 40.669 40.800 -0.061 0.000 0.925 82 D HN 0.119 nan 8.370 nan 0.000 0.524 83 F N 1.133 121.184 119.950 0.169 0.000 2.538 83 F HA 0.440 4.968 4.527 0.001 0.000 0.371 83 F C 1.570 177.434 175.800 0.106 0.000 1.087 83 F CA 0.225 58.311 58.000 0.144 0.000 1.250 83 F CB 0.731 39.779 39.000 0.080 0.000 1.110 83 F HN -0.049 nan 8.300 nan 0.000 0.570 84 G N 2.713 111.698 108.800 0.309 0.000 2.367 84 G HA2 0.267 4.227 3.960 0.001 0.000 0.272 84 G HA3 0.267 4.227 3.960 0.001 0.000 0.272 84 G C -1.525 173.395 174.900 0.034 0.000 1.271 84 G CA -1.129 44.029 45.100 0.096 0.000 0.893 84 G HN 0.209 nan 8.290 nan 0.000 0.485 85 M N 0.092 119.606 119.600 -0.143 0.000 2.423 85 M HA 0.618 5.099 4.480 0.001 0.000 0.335 85 M C -1.382 174.610 176.300 -0.513 0.000 1.177 85 M CA -0.527 54.624 55.300 -0.247 0.000 1.038 85 M CB 1.115 33.558 32.600 -0.262 0.000 1.641 85 M HN 0.504 nan 8.290 nan 0.000 0.455 86 Y N 1.629 121.743 120.300 -0.311 0.000 2.361 86 Y HA 0.576 5.127 4.550 0.001 0.000 0.337 86 Y C -0.977 174.795 175.900 -0.214 0.000 0.965 86 Y CA -0.498 57.559 58.100 -0.071 0.000 1.091 86 Y CB 1.563 40.087 38.460 0.106 0.000 1.182 86 Y HN 0.448 nan 8.280 nan 0.000 0.450 87 F N 2.105 122.295 119.950 0.398 0.000 2.551 87 F HA 0.644 5.172 4.527 0.001 0.000 0.316 87 F C -0.094 175.839 175.800 0.222 0.000 1.089 87 F CA -1.255 56.919 58.000 0.290 0.000 0.915 87 F CB 1.322 40.440 39.000 0.196 0.000 1.186 87 F HN 0.522 nan 8.300 nan 0.000 0.456 88 c N 1.373 120.021 118.600 0.080 0.000 2.365 88 c HA 0.837 5.408 4.570 0.001 0.000 0.349 88 c C -0.642 173.358 174.090 -0.151 0.000 1.191 88 c CA -0.637 55.409 56.329 -0.470 0.000 2.114 88 c CB 1.394 43.253 42.510 -1.085 0.000 2.367 88 c HN 0.877 nan 8.230 nan 0.000 0.530 89 Q N 1.500 121.121 119.800 -0.298 0.000 2.315 89 Q HA 0.484 4.825 4.340 0.001 0.000 0.273 89 Q C -1.534 174.193 176.000 -0.455 0.000 1.053 89 Q CA -0.056 55.505 55.803 -0.403 0.000 0.817 89 Q CB 2.351 30.791 28.738 -0.498 0.000 1.326 89 Q HN 0.976 nan 8.270 nan 0.000 0.423 90 Q N 0.648 120.183 119.800 -0.442 0.000 2.274 90 Q HA 0.539 4.880 4.340 0.001 0.000 0.260 90 Q C -0.390 175.395 176.000 -0.358 0.000 0.974 90 Q CA -0.395 55.159 55.803 -0.415 0.000 0.876 90 Q CB 1.878 30.428 28.738 -0.314 0.000 1.297 90 Q HN 0.534 nan 8.270 nan 0.000 0.446 91 S N 0.590 116.094 115.700 -0.326 0.000 2.846 91 S HA 0.140 4.611 4.470 0.001 0.000 0.249 91 S C 0.565 175.165 174.600 -0.001 0.000 1.028 91 S CA -0.061 57.897 58.200 -0.403 0.000 1.043 91 S CB -0.227 62.690 63.200 -0.473 0.000 0.990 91 S HN 0.696 nan 8.310 nan 0.000 0.564 92 N N 2.100 120.809 118.700 0.014 0.000 2.142 92 N HA 0.033 4.774 4.740 0.001 0.000 0.186 92 N C -0.098 175.504 175.510 0.153 0.000 1.023 92 N CA 1.169 54.269 53.050 0.082 0.000 0.852 92 N CB 0.206 38.713 38.487 0.033 0.000 0.998 92 N HN 0.391 nan 8.380 nan 0.000 0.424 93 S N -1.479 114.324 115.700 0.173 0.000 2.569 93 S HA 0.239 4.710 4.470 0.001 0.000 0.280 93 S C -1.747 173.007 174.600 0.257 0.000 1.111 93 S CA -0.818 57.498 58.200 0.193 0.000 0.887 93 S CB 1.380 64.637 63.200 0.096 0.000 1.095 93 S HN 0.252 nan 8.310 nan 0.000 0.476 94 W N 5.138 126.464 121.300 0.044 0.000 2.365 94 W HA 0.394 5.055 4.660 0.002 0.000 0.316 94 W C -2.431 174.061 176.519 -0.045 0.000 1.164 94 W CA -1.742 55.563 57.345 -0.066 0.000 1.204 94 W CB 0.723 30.096 29.460 -0.145 0.000 1.213 94 W HN 0.474 nan 8.180 nan 0.000 0.539 95 P HA 0.116 nan 4.420 nan 0.000 0.278 95 P C -1.088 175.745 177.300 -0.779 0.000 1.238 95 P CA -0.001 62.033 63.100 -1.776 0.000 0.794 95 P CB 0.956 31.844 31.700 -1.354 0.000 0.955 96 Y N 0.859 120.666 120.300 -0.821 0.000 2.480 96 Y HA 0.279 4.829 4.550 0.001 0.000 0.338 96 Y C 1.560 177.191 175.900 -0.448 0.000 1.220 96 Y CA -0.203 57.660 58.100 -0.394 0.000 1.430 96 Y CB -0.071 38.255 38.460 -0.225 0.000 1.311 96 Y HN 0.390 nan 8.280 nan 0.000 0.575 97 T N -0.184 114.224 114.554 -0.243 0.000 2.903 97 T HA 0.766 5.117 4.350 0.001 0.000 0.299 97 T C -1.061 173.435 174.700 -0.340 0.000 1.093 97 T CA -0.924 61.037 62.100 -0.231 0.000 1.002 97 T CB 1.419 70.203 68.868 -0.139 0.000 1.127 97 T HN 0.192 nan 8.240 nan 0.000 0.488 98 F N 0.285 120.180 119.950 -0.093 0.000 2.507 98 F HA 0.706 5.234 4.527 0.001 0.000 0.327 98 F C 1.216 177.001 175.800 -0.025 0.000 1.068 98 F CA -0.511 57.443 58.000 -0.076 0.000 0.965 98 F CB 1.745 40.669 39.000 -0.127 0.000 1.192 98 F HN 1.013 nan 8.300 nan 0.000 0.476 99 G N 0.086 109.027 108.800 0.236 0.000 2.599 99 G HA2 0.382 4.343 3.960 0.001 0.000 0.264 99 G HA3 0.382 4.343 3.960 0.001 0.000 0.264 99 G C 0.957 176.025 174.900 0.280 0.000 1.200 99 G CA -0.279 44.926 45.100 0.175 0.000 0.896 99 G HN 0.928 nan 8.290 nan 0.000 0.536 100 G N -1.249 107.673 108.800 0.203 0.000 2.598 100 G HA2 0.447 4.408 3.960 0.001 0.000 0.215 100 G HA3 0.447 4.408 3.960 0.001 0.000 0.215 100 G C 1.029 176.087 174.900 0.262 0.000 1.131 100 G CA 0.990 46.218 45.100 0.213 0.000 0.785 100 G HN 1.990 nan 8.290 nan 0.000 0.539 101 G N -1.929 106.986 108.800 0.192 0.000 2.705 101 G HA2 0.123 4.084 3.960 0.001 0.000 0.686 101 G HA3 0.123 4.084 3.960 0.001 0.000 0.686 101 G C -0.560 174.278 174.900 -0.103 0.000 1.285 101 G CA -0.334 44.650 45.100 -0.193 0.000 0.800 101 G HN 0.607 nan 8.290 nan 0.000 0.611 102 T N 1.797 116.280 114.554 -0.120 0.000 2.841 102 T HA 0.537 4.888 4.350 0.001 0.000 0.285 102 T C 0.164 174.877 174.700 0.023 0.000 0.991 102 T CA -0.591 61.515 62.100 0.011 0.000 0.966 102 T CB 1.641 70.565 68.868 0.093 0.000 0.962 102 T HN 0.703 nan 8.240 nan 0.000 0.438 103 K N 3.365 123.784 120.400 0.032 0.000 2.248 103 K HA 0.501 4.821 4.320 0.001 0.000 0.281 103 K C -0.999 175.676 176.600 0.124 0.000 1.054 103 K CA -0.743 55.583 56.287 0.065 0.000 0.903 103 K CB 0.540 33.058 32.500 0.030 0.000 1.077 103 K HN 0.331 nan 8.250 nan 0.000 0.474 104 L N 5.508 126.869 121.223 0.229 0.000 2.287 104 L HA 0.338 4.679 4.340 0.001 0.000 0.287 104 L C -0.968 176.120 176.870 0.364 0.000 1.022 104 L CA 0.255 55.262 54.840 0.278 0.000 0.814 104 L CB 0.939 43.194 42.059 0.325 0.000 1.217 104 L HN 0.786 nan 8.230 nan 0.000 0.420 105 E N 4.241 124.560 120.200 0.199 0.000 2.408 105 E HA 0.358 4.709 4.350 0.001 0.000 0.275 105 E C -0.870 175.444 176.600 -0.477 0.000 0.935 105 E CA -1.034 55.261 56.400 -0.176 0.000 0.775 105 E CB 1.987 31.594 29.700 -0.156 0.000 1.277 105 E HN 0.564 nan 8.360 nan 0.000 0.455 106 I N 2.223 122.080 120.570 -1.188 0.000 2.598 106 I HA 0.025 4.196 4.170 0.001 0.000 0.284 106 I C 0.524 176.478 176.117 -0.272 0.000 1.140 106 I CA -0.291 60.581 61.300 -0.713 0.000 1.420 106 I CB 0.373 37.944 38.000 -0.714 0.000 1.387 106 I HN 0.495 nan 8.210 nan 0.000 0.553 107 K N 0.000 120.334 120.400 -0.110 0.000 2.780 107 K HA 0.000 4.321 4.320 0.001 0.000 0.191 107 K CA 0.000 56.251 56.287 -0.061 0.000 0.838 107 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543