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 1f2u_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKLERVTVKN FRSHSDTVVE FKEGINLIIG QNGSGKSSLL DAILVGLYWP DATA SEQUENCE LRIKDIKKDE FTKVGARDTY IDLIFEKDGT KYRITRRFLK GYSSGEIHAM DATA SEQUENCE KRLVGNEWKH VTEPSSKAIS AFMEKLIPYN IFLNAIYIRQ GQIDAILE 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 0.000 176.380 176.300 0.134 0.000 1.140 1 M CA 0.000 55.399 55.300 0.165 0.000 0.988 1 M CB 0.000 32.675 32.600 0.126 0.000 1.302 2 K N 4.452 124.964 120.400 0.186 0.000 2.535 2 K HA 0.570 4.881 4.320 -0.015 0.000 0.251 2 K C -2.025 174.686 176.600 0.185 0.000 0.942 2 K CA -0.654 55.714 56.287 0.136 0.000 0.798 2 K CB 1.935 34.512 32.500 0.128 0.000 1.267 2 K HN 0.815 nan 8.250 nan 0.000 0.434 3 L N 3.868 125.150 121.223 0.099 0.000 2.349 3 L HA 0.265 4.596 4.340 -0.015 0.000 0.275 3 L C 1.042 178.054 176.870 0.237 0.000 1.115 3 L CA -0.060 54.865 54.840 0.143 0.000 0.820 3 L CB 1.327 43.351 42.059 -0.058 0.000 1.135 3 L HN 0.867 nan 8.230 nan 0.000 0.445 4 E N 1.785 122.147 120.200 0.270 0.000 2.182 4 E HA 0.155 4.496 4.350 -0.015 0.000 0.195 4 E C 0.225 176.953 176.600 0.213 0.000 0.933 4 E CA -0.048 56.490 56.400 0.230 0.000 0.940 4 E CB 0.898 30.709 29.700 0.186 0.000 0.945 4 E HN 0.464 nan 8.360 nan 0.000 0.477 5 R N 0.604 121.208 120.500 0.175 0.000 2.651 5 R HA 0.462 4.794 4.340 -0.015 0.000 0.278 5 R C -2.004 174.342 176.300 0.077 0.000 1.010 5 R CA -0.419 55.734 56.100 0.089 0.000 0.896 5 R CB 2.265 32.588 30.300 0.037 0.000 1.211 5 R HN 0.020 nan 8.270 nan 0.000 0.456 6 V N 3.427 123.358 119.914 0.028 0.000 2.531 6 V HA 0.569 4.681 4.120 -0.015 0.000 0.301 6 V C -1.282 174.777 176.094 -0.058 0.000 1.034 6 V CA -0.168 62.130 62.300 -0.003 0.000 0.865 6 V CB 2.252 34.106 31.823 0.053 0.000 0.995 6 V HN 0.922 nan 8.190 nan 0.000 0.424 7 T N 6.214 120.727 114.554 -0.067 0.000 2.786 7 T HA 0.636 4.977 4.350 -0.015 0.000 0.283 7 T C -0.762 173.905 174.700 -0.055 0.000 0.992 7 T CA -0.333 61.750 62.100 -0.029 0.000 0.954 7 T CB 1.400 70.293 68.868 0.042 0.000 0.934 7 T HN 0.515 nan 8.240 nan 0.000 0.440 8 V N 4.492 124.387 119.914 -0.032 0.000 2.483 8 V HA 0.493 4.604 4.120 -0.015 0.000 0.297 8 V C -0.345 175.809 176.094 0.100 0.000 1.027 8 V CA -0.890 61.388 62.300 -0.036 0.000 0.855 8 V CB 1.876 33.592 31.823 -0.179 0.000 0.995 8 V HN 0.728 nan 8.190 nan 0.000 0.424 9 K N 3.338 123.840 120.400 0.170 0.000 2.376 9 K HA 0.506 4.818 4.320 -0.015 0.000 0.257 9 K C -0.078 176.657 176.600 0.225 0.000 0.939 9 K CA -0.721 55.685 56.287 0.199 0.000 0.809 9 K CB 1.303 33.928 32.500 0.208 0.000 1.121 9 K HN 0.777 nan 8.250 nan 0.000 0.425 10 N N 1.601 120.426 118.700 0.208 0.000 2.727 10 N HA -0.251 4.480 4.740 -0.015 0.000 0.251 10 N C -1.439 174.222 175.510 0.252 0.000 1.040 10 N CA 0.267 53.435 53.050 0.197 0.000 0.712 10 N CB -0.905 37.677 38.487 0.159 0.000 0.912 10 N HN 0.376 nan 8.380 nan 0.000 0.545 11 F N 1.084 121.101 119.950 0.111 0.000 2.445 11 F HA 0.494 5.011 4.527 -0.016 0.000 0.348 11 F C 1.060 176.935 175.800 0.124 0.000 1.125 11 F CA -0.415 57.623 58.000 0.063 0.000 0.983 11 F CB 0.670 39.625 39.000 -0.074 0.000 1.198 11 F HN 0.115 nan 8.300 nan 0.000 0.436 12 R N 0.914 121.334 120.500 -0.135 0.000 3.772 12 R HA -0.321 4.010 4.340 -0.015 0.000 0.480 12 R C 1.538 177.876 176.300 0.063 0.000 0.241 12 R CA 2.154 58.230 56.100 -0.040 0.000 1.508 12 R CB -1.543 28.748 30.300 -0.015 0.000 0.956 12 R HN 0.720 nan 8.270 nan 0.000 0.583 13 S N 1.655 117.395 115.700 0.066 0.000 2.603 13 S HA -0.014 4.447 4.470 -0.015 0.000 0.229 13 S C 0.463 174.996 174.600 -0.112 0.000 0.972 13 S CA 0.380 58.557 58.200 -0.038 0.000 0.935 13 S CB -0.201 62.939 63.200 -0.100 0.000 0.769 13 S HN 0.394 nan 8.310 nan 0.000 0.536 14 H N 1.637 120.775 119.070 0.112 0.000 2.723 14 H HA 0.336 4.882 4.556 -0.015 0.000 0.294 14 H C 0.927 176.314 175.328 0.098 0.000 1.079 14 H CA 0.122 56.234 56.048 0.106 0.000 1.411 14 H CB 1.711 31.549 29.762 0.128 0.000 1.439 14 H HN 0.313 nan 8.280 nan 0.000 0.474 15 S N 1.886 117.663 115.700 0.128 0.000 2.355 15 S HA -0.091 4.370 4.470 -0.015 0.000 0.216 15 S C 0.411 175.081 174.600 0.117 0.000 1.037 15 S CA 0.659 58.920 58.200 0.101 0.000 0.955 15 S CB 0.354 63.586 63.200 0.053 0.000 0.877 15 S HN 0.753 nan 8.310 nan 0.000 0.488 16 D N 0.720 121.186 120.400 0.111 0.000 2.351 16 D HA 0.313 4.944 4.640 -0.015 0.000 0.235 16 D C -1.544 174.814 176.300 0.097 0.000 1.331 16 D CA -0.079 53.978 54.000 0.096 0.000 0.959 16 D CB 0.939 41.774 40.800 0.059 0.000 1.432 16 D HN 0.129 nan 8.370 nan 0.000 0.544 17 T N 1.348 115.973 114.554 0.119 0.000 2.856 17 T HA 0.659 5.000 4.350 -0.015 0.000 0.283 17 T C -0.556 174.160 174.700 0.028 0.000 1.008 17 T CA -0.606 61.556 62.100 0.102 0.000 0.997 17 T CB 1.994 71.000 68.868 0.230 0.000 0.992 17 T HN 0.089 nan 8.240 nan 0.000 0.454 18 V N 3.165 123.077 119.914 -0.004 0.000 2.569 18 V HA 0.554 4.665 4.120 -0.015 0.000 0.301 18 V C -0.761 175.274 176.094 -0.099 0.000 1.044 18 V CA -0.661 61.613 62.300 -0.042 0.000 0.874 18 V CB 1.989 33.799 31.823 -0.022 0.000 1.002 18 V HN 0.708 nan 8.190 nan 0.000 0.424 19 V N 3.655 123.463 119.914 -0.177 0.000 2.656 19 V HA 0.573 4.684 4.120 -0.015 0.000 0.307 19 V C -0.644 175.207 176.094 -0.404 0.000 1.051 19 V CA -0.708 61.383 62.300 -0.350 0.000 0.893 19 V CB 2.312 33.801 31.823 -0.557 0.000 0.999 19 V HN 0.916 nan 8.190 nan 0.000 0.426 20 E N 2.759 122.727 120.200 -0.388 0.000 2.129 20 E HA 0.575 4.916 4.350 -0.015 0.000 0.268 20 E C -1.513 174.917 176.600 -0.283 0.000 0.900 20 E CA -0.258 56.001 56.400 -0.234 0.000 0.755 20 E CB 0.930 30.569 29.700 -0.102 0.000 1.117 20 E HN 0.383 nan 8.360 nan 0.000 0.410 21 F N 2.946 122.907 119.950 0.019 0.000 2.399 21 F HA 0.484 5.003 4.527 -0.013 0.000 0.334 21 F C 0.745 176.563 175.800 0.030 0.000 1.097 21 F CA -0.469 57.543 58.000 0.020 0.000 1.076 21 F CB 1.279 40.289 39.000 0.017 0.000 1.162 21 F HN 0.275 nan 8.300 nan 0.000 0.495 22 K N 0.928 121.466 120.400 0.231 0.000 2.246 22 K HA 0.447 4.758 4.320 -0.015 0.000 0.239 22 K C -0.547 176.124 176.600 0.118 0.000 1.089 22 K CA -1.138 55.232 56.287 0.138 0.000 0.892 22 K CB 1.252 33.806 32.500 0.091 0.000 1.334 22 K HN 0.495 nan 8.250 nan 0.000 0.507 23 E N 0.162 120.411 120.200 0.082 0.000 2.369 23 E HA 0.304 4.645 4.350 -0.015 0.000 0.255 23 E C 0.401 177.034 176.600 0.056 0.000 1.172 23 E CA 0.080 56.518 56.400 0.063 0.000 0.932 23 E CB 0.623 30.354 29.700 0.051 0.000 1.040 23 E HN 0.733 nan 8.360 nan 0.000 0.454 24 G N 0.752 109.577 108.800 0.042 0.000 2.593 24 G HA2 -0.277 3.674 3.960 -0.015 0.000 0.237 24 G HA3 -0.277 3.674 3.960 -0.015 0.000 0.237 24 G C -0.324 174.598 174.900 0.037 0.000 1.312 24 G CA -0.533 44.588 45.100 0.035 0.000 0.896 24 G HN 0.490 nan 8.290 nan 0.000 0.574 25 I N 2.384 122.975 120.570 0.035 0.000 2.322 25 I HA 0.178 4.339 4.170 -0.015 0.000 0.292 25 I C 0.180 176.332 176.117 0.058 0.000 1.060 25 I CA -0.279 61.043 61.300 0.037 0.000 1.309 25 I CB 0.479 38.496 38.000 0.027 0.000 1.415 25 I HN 0.295 nan 8.210 nan 0.000 0.492 26 N N 7.637 126.385 118.700 0.081 0.000 2.439 26 N HA 0.298 5.029 4.740 -0.015 0.000 0.249 26 N C -0.874 174.708 175.510 0.121 0.000 1.003 26 N CA -0.548 52.583 53.050 0.135 0.000 0.942 26 N CB 2.286 40.933 38.487 0.267 0.000 1.115 26 N HN 0.329 nan 8.380 nan 0.000 0.505 27 L N 3.859 125.139 121.223 0.095 0.000 2.317 27 L HA 0.581 4.912 4.340 -0.015 0.000 0.281 27 L C -0.798 176.123 176.870 0.086 0.000 1.024 27 L CA -0.442 54.447 54.840 0.081 0.000 0.810 27 L CB 1.114 43.206 42.059 0.054 0.000 1.240 27 L HN 0.398 nan 8.230 nan 0.000 0.427 28 I N 6.353 126.977 120.570 0.090 0.000 2.420 28 I HA 0.330 4.491 4.170 -0.015 0.000 0.282 28 I C -0.908 175.250 176.117 0.068 0.000 1.019 28 I CA -0.495 60.856 61.300 0.085 0.000 1.130 28 I CB 1.314 39.383 38.000 0.115 0.000 1.262 28 I HN 0.481 nan 8.210 nan 0.000 0.454 29 I N 5.422 126.023 120.570 0.052 0.000 2.385 29 I HA 0.788 4.949 4.170 -0.015 0.000 0.294 29 I C 0.694 176.837 176.117 0.043 0.000 0.988 29 I CA -0.020 61.307 61.300 0.044 0.000 1.265 29 I CB 1.532 39.552 38.000 0.034 0.000 1.388 29 I HN 0.606 nan 8.210 nan 0.000 0.480 30 G N 3.933 112.758 108.800 0.043 0.000 2.646 30 G HA2 0.516 4.467 3.960 -0.015 0.000 0.291 30 G HA3 0.516 4.467 3.960 -0.015 0.000 0.291 30 G C -1.548 173.373 174.900 0.035 0.000 1.445 30 G CA -0.719 44.405 45.100 0.039 0.000 0.814 30 G HN 0.477 nan 8.290 nan 0.000 0.495 31 Q N -0.392 119.425 119.800 0.028 0.000 2.237 31 Q HA 0.237 4.569 4.340 -0.015 0.000 0.219 31 Q C 0.188 176.205 176.000 0.028 0.000 0.999 31 Q CA -0.557 55.261 55.803 0.024 0.000 0.959 31 Q CB 1.108 29.856 28.738 0.017 0.000 1.173 31 Q HN 0.595 nan 8.270 nan 0.000 0.527 32 N N -0.182 118.533 118.700 0.025 0.000 2.412 32 N HA 0.046 4.777 4.740 -0.015 0.000 0.254 32 N C 0.492 176.017 175.510 0.025 0.000 1.232 32 N CA 0.616 53.682 53.050 0.027 0.000 0.880 32 N CB 0.175 38.675 38.487 0.021 0.000 1.076 32 N HN 0.842 nan 8.380 nan 0.000 0.458 33 G N 0.589 109.408 108.800 0.031 0.000 2.168 33 G HA2 -0.344 3.608 3.960 -0.015 0.000 0.257 33 G HA3 -0.344 3.608 3.960 -0.015 0.000 0.257 33 G C 0.858 175.767 174.900 0.015 0.000 0.997 33 G CA 0.734 45.849 45.100 0.025 0.000 0.708 33 G HN 0.688 nan 8.290 nan 0.000 0.520 34 S N -1.628 114.084 115.700 0.021 0.000 2.486 34 S HA 0.454 4.915 4.470 -0.015 0.000 0.220 34 S C 1.987 176.579 174.600 -0.014 0.000 1.011 34 S CA 1.362 59.565 58.200 0.004 0.000 0.921 34 S CB 0.534 63.744 63.200 0.018 0.000 0.785 34 S HN 2.245 nan 8.310 nan 0.000 0.517 35 G N 0.827 109.649 108.800 0.038 0.000 2.273 35 G HA2 -0.175 3.776 3.960 -0.015 0.000 0.162 35 G HA3 -0.175 3.776 3.960 -0.015 0.000 0.162 35 G C 0.696 175.770 174.900 0.289 0.000 1.006 35 G CA 0.115 45.271 45.100 0.094 0.000 0.704 35 G HN 0.429 nan 8.290 nan 0.000 0.487 36 K N 1.311 121.820 120.400 0.182 0.000 1.978 36 K HA 0.003 4.314 4.320 -0.015 0.000 0.214 36 K C 2.633 179.338 176.600 0.174 0.000 1.049 36 K CA 2.078 58.467 56.287 0.170 0.000 0.939 36 K CB -0.396 32.177 32.500 0.121 0.000 0.721 36 K HN 0.255 nan 8.250 nan 0.000 0.441 37 S N 0.572 116.374 115.700 0.170 0.000 2.402 37 S HA -0.096 4.365 4.470 -0.015 0.000 0.229 37 S C 2.057 176.784 174.600 0.212 0.000 1.021 37 S CA 1.225 59.537 58.200 0.186 0.000 0.974 37 S CB -0.238 63.065 63.200 0.171 0.000 0.800 37 S HN 0.208 nan 8.310 nan 0.000 0.484 38 S N 1.764 117.619 115.700 0.258 0.000 2.370 38 S HA -0.072 4.389 4.470 -0.015 0.000 0.226 38 S C 1.815 176.513 174.600 0.164 0.000 1.033 38 S CA 1.055 59.473 58.200 0.362 0.000 1.011 38 S CB -0.439 63.050 63.200 0.481 0.000 0.852 38 S HN 0.378 nan 8.310 nan 0.000 0.457 39 L N 1.790 123.034 121.223 0.037 0.000 2.046 39 L HA 0.014 4.345 4.340 -0.015 0.000 0.208 39 L C 1.976 178.729 176.870 -0.195 0.000 1.077 39 L CA 1.547 56.228 54.840 -0.265 0.000 0.747 39 L CB -0.526 41.416 42.059 -0.195 0.000 0.896 39 L HN 0.279 nan 8.230 nan 0.000 0.432 40 L N -0.774 120.402 121.223 -0.079 0.000 2.046 40 L HA -0.210 4.121 4.340 -0.015 0.000 0.208 40 L C 2.147 178.876 176.870 -0.234 0.000 1.077 40 L CA 1.413 56.139 54.840 -0.191 0.000 0.747 40 L CB -0.893 41.118 42.059 -0.081 0.000 0.896 40 L HN 0.289 nan 8.230 nan 0.000 0.432 41 D N 0.083 120.480 120.400 -0.004 0.000 2.264 41 D HA -0.101 4.530 4.640 -0.015 0.000 0.208 41 D C 2.144 178.314 176.300 -0.217 0.000 0.966 41 D CA 1.216 55.269 54.000 0.088 0.000 0.864 41 D CB 0.156 41.139 40.800 0.303 0.000 0.933 41 D HN 0.296 nan 8.370 nan 0.000 0.499 42 A N 0.530 122.973 122.820 -0.628 0.000 1.929 42 A HA -0.084 4.227 4.320 -0.015 0.000 0.216 42 A C 2.313 179.564 177.584 -0.554 0.000 1.176 42 A CA 0.580 51.934 52.037 -1.139 0.000 0.628 42 A CB -0.495 17.772 19.000 -1.222 0.000 0.816 42 A HN 0.171 nan 8.150 nan 0.000 0.444 43 I N -0.697 119.647 120.570 -0.378 0.000 2.226 43 I HA -0.222 3.939 4.170 -0.015 0.000 0.245 43 I C 2.448 178.440 176.117 -0.209 0.000 1.100 43 I CA 1.246 62.383 61.300 -0.272 0.000 1.374 43 I CB -0.260 37.585 38.000 -0.258 0.000 1.057 43 I HN 0.424 nan 8.210 nan 0.000 0.413 44 L N 0.561 121.711 121.223 -0.121 0.000 2.017 44 L HA -0.145 4.187 4.340 -0.015 0.000 0.208 44 L C 2.370 179.325 176.870 0.143 0.000 1.073 44 L CA 1.797 56.693 54.840 0.093 0.000 0.745 44 L CB -0.512 41.742 42.059 0.326 0.000 0.894 44 L HN -0.042 nan 8.230 nan 0.000 0.432 45 V N 0.353 120.324 119.914 0.094 0.000 2.343 45 V HA -0.209 3.903 4.120 -0.015 0.000 0.247 45 V C 2.645 178.842 176.094 0.172 0.000 1.051 45 V CA 1.800 64.242 62.300 0.237 0.000 1.036 45 V CB -1.666 30.164 31.823 0.012 0.000 0.654 45 V HN 0.648 nan 8.190 nan 0.000 0.451 46 G N -0.548 108.224 108.800 -0.047 0.000 2.422 46 G HA2 -0.183 3.768 3.960 -0.015 0.000 0.218 46 G HA3 -0.183 3.768 3.960 -0.015 0.000 0.218 46 G C 1.585 176.426 174.900 -0.097 0.000 1.146 46 G CA 0.880 45.937 45.100 -0.073 0.000 0.769 46 G HN 0.453 nan 8.290 nan 0.000 0.547 47 L N -1.566 119.519 121.223 -0.231 0.000 2.049 47 L HA 0.095 4.427 4.340 -0.015 0.000 0.203 47 L C 1.999 178.508 176.870 -0.601 0.000 1.074 47 L CA 0.850 55.365 54.840 -0.542 0.000 0.749 47 L CB -0.104 41.373 42.059 -0.970 0.000 0.907 47 L HN 0.212 nan 8.230 nan 0.000 0.439 48 Y N -2.659 117.636 120.300 -0.008 0.000 2.584 48 Y HA 0.091 4.633 4.550 -0.013 0.000 0.254 48 Y C 0.644 176.586 175.900 0.072 0.000 1.177 48 Y CA -1.263 56.860 58.100 0.039 0.000 1.216 48 Y CB -0.103 38.434 38.460 0.129 0.000 1.172 48 Y HN 0.146 nan 8.280 nan 0.000 0.529 49 W N 6.445 127.829 121.300 0.140 0.000 2.314 49 W HA 0.050 4.700 4.660 -0.016 0.000 0.339 49 W C -2.471 174.089 176.519 0.069 0.000 1.293 49 W CA -1.092 56.357 57.345 0.173 0.000 1.288 49 W CB 0.901 30.566 29.460 0.341 0.000 1.186 49 W HN 0.025 nan 8.180 nan 0.000 0.566 50 P HA 0.201 nan 4.420 nan 0.000 0.282 50 P C -0.824 175.992 177.300 -0.805 0.000 1.262 50 P CA 0.122 62.373 63.100 -1.415 0.000 0.773 50 P CB 1.059 32.174 31.700 -0.974 0.000 0.879 51 L N 3.398 124.149 121.223 -0.786 0.000 2.360 51 L HA 0.506 4.837 4.340 -0.015 0.000 0.271 51 L C 1.366 178.058 176.870 -0.296 0.000 1.057 51 L CA -0.667 53.991 54.840 -0.303 0.000 0.803 51 L CB 1.255 43.370 42.059 0.094 0.000 1.207 51 L HN 0.328 nan 8.230 nan 0.000 0.445 52 R N 2.048 122.458 120.500 -0.150 0.000 3.130 52 R HA 0.448 4.779 4.340 -0.015 0.000 0.348 52 R C -0.792 175.517 176.300 0.016 0.000 1.241 52 R CA -0.228 55.816 56.100 -0.094 0.000 1.141 52 R CB 0.025 30.259 30.300 -0.110 0.000 1.453 52 R HN 0.568 nan 8.270 nan 0.000 0.590 53 I N 1.584 122.197 120.570 0.072 0.000 2.304 53 I HA 0.053 4.214 4.170 -0.015 0.000 0.291 53 I C 1.381 177.557 176.117 0.097 0.000 1.018 53 I CA -0.260 61.104 61.300 0.108 0.000 1.260 53 I CB 1.675 39.775 38.000 0.167 0.000 1.390 53 I HN 0.235 nan 8.210 nan 0.000 0.475 54 K N 4.427 124.868 120.400 0.068 0.000 2.113 54 K HA -0.215 4.097 4.320 -0.015 0.000 0.208 54 K C 1.309 177.956 176.600 0.077 0.000 1.047 54 K CA 1.887 58.210 56.287 0.059 0.000 0.928 54 K CB 0.098 32.621 32.500 0.038 0.000 0.716 54 K HN 0.775 nan 8.250 nan 0.000 0.446 55 D N 0.153 120.607 120.400 0.091 0.000 2.325 55 D HA -0.032 4.599 4.640 -0.015 0.000 0.234 55 D C 0.001 176.390 176.300 0.147 0.000 1.122 55 D CA 0.093 54.152 54.000 0.098 0.000 0.850 55 D CB -0.094 40.753 40.800 0.079 0.000 0.921 55 D HN 0.217 nan 8.370 nan 0.000 0.513 56 I N 0.690 121.380 120.570 0.201 0.000 2.521 56 I HA 0.255 4.416 4.170 -0.015 0.000 0.277 56 I C -0.412 175.924 176.117 0.365 0.000 1.054 56 I CA -0.629 60.862 61.300 0.318 0.000 1.117 56 I CB 1.208 39.456 38.000 0.413 0.000 1.217 56 I HN -0.330 nan 8.210 nan 0.000 0.469 57 K N 5.095 125.638 120.400 0.238 0.000 2.292 57 K HA 0.359 4.670 4.320 -0.015 0.000 0.257 57 K C 0.712 177.080 176.600 -0.387 0.000 0.940 57 K CA -0.859 55.475 56.287 0.078 0.000 0.811 57 K CB 2.999 35.500 32.500 0.002 0.000 1.120 57 K HN 0.363 nan 8.250 nan 0.000 0.428 58 K N 2.480 122.520 120.400 -0.600 0.000 2.034 58 K HA -0.254 4.057 4.320 -0.015 0.000 0.214 58 K C 1.030 176.995 176.600 -1.059 0.000 1.051 58 K CA 2.527 57.934 56.287 -1.468 0.000 0.931 58 K CB 0.004 32.138 32.500 -0.609 0.000 0.715 58 K HN 0.759 nan 8.250 nan 0.000 0.446 59 D N -0.265 119.847 120.400 -0.479 0.000 2.263 59 D HA -0.185 4.447 4.640 -0.015 0.000 0.208 59 D C 1.187 177.329 176.300 -0.264 0.000 0.971 59 D CA 1.226 55.052 54.000 -0.291 0.000 0.867 59 D CB -0.166 40.547 40.800 -0.146 0.000 0.929 59 D HN 0.509 nan 8.370 nan 0.000 0.492 60 E N -0.329 119.700 120.200 -0.285 0.000 2.251 60 E HA 0.019 4.360 4.350 -0.015 0.000 0.194 60 E C 1.593 178.100 176.600 -0.154 0.000 0.964 60 E CA 0.087 56.387 56.400 -0.166 0.000 0.868 60 E CB -0.132 29.519 29.700 -0.081 0.000 0.828 60 E HN 0.421 nan 8.360 nan 0.000 0.481 61 F N 1.015 120.791 119.950 -0.289 0.000 2.748 61 F HA 0.188 4.706 4.527 -0.015 0.000 0.299 61 F C 0.670 176.202 175.800 -0.446 0.000 1.154 61 F CA 0.019 57.708 58.000 -0.518 0.000 1.446 61 F CB -1.071 37.369 39.000 -0.934 0.000 1.112 61 F HN -0.381 nan 8.300 nan 0.000 0.584 62 T N 2.809 117.340 114.554 -0.038 0.000 2.853 62 T HA -0.004 4.337 4.350 -0.015 0.000 0.298 62 T C 0.161 174.867 174.700 0.010 0.000 0.978 62 T CA -0.349 61.773 62.100 0.036 0.000 1.152 62 T CB 0.465 69.326 68.868 -0.011 0.000 0.914 62 T HN 0.252 nan 8.240 nan 0.000 0.539 63 K N 3.270 123.697 120.400 0.045 0.000 2.484 63 K HA 0.084 4.395 4.320 -0.015 0.000 0.280 63 K C -0.122 176.490 176.600 0.020 0.000 1.013 63 K CA -0.397 55.909 56.287 0.032 0.000 1.029 63 K CB 0.268 32.806 32.500 0.064 0.000 0.902 63 K HN 0.353 nan 8.250 nan 0.000 0.481 64 V N 4.405 124.322 119.914 0.005 0.000 2.584 64 V HA 0.045 4.156 4.120 -0.015 0.000 0.303 64 V C 1.469 177.569 176.094 0.009 0.000 1.035 64 V CA 1.612 63.914 62.300 0.002 0.000 1.172 64 V CB 0.324 32.145 31.823 -0.002 0.000 0.896 64 V HN 1.175 nan 8.190 nan 0.000 0.486 65 G N 3.194 112.000 108.800 0.009 0.000 2.194 65 G HA2 -0.002 3.949 3.960 -0.015 0.000 0.236 65 G HA3 -0.002 3.949 3.960 -0.015 0.000 0.236 65 G C 0.200 175.110 174.900 0.018 0.000 0.987 65 G CA 0.118 45.225 45.100 0.012 0.000 0.635 65 G HN 1.510 nan 8.290 nan 0.000 0.520 66 A N -0.958 121.878 122.820 0.026 0.000 2.387 66 A HA 0.951 5.262 4.320 -0.015 0.000 0.298 66 A C 0.848 178.456 177.584 0.041 0.000 1.165 66 A CA 0.144 52.204 52.037 0.037 0.000 0.814 66 A CB 1.013 20.045 19.000 0.053 0.000 1.357 66 A HN 0.211 nan 8.150 nan 0.000 0.443 67 R N -1.088 119.443 120.500 0.053 0.000 2.470 67 R HA 0.105 4.437 4.340 -0.015 0.000 0.210 67 R C -0.834 175.523 176.300 0.095 0.000 0.873 67 R CA -0.045 56.092 56.100 0.062 0.000 1.015 67 R CB 0.401 30.731 30.300 0.050 0.000 1.348 67 R HN 0.731 nan 8.270 nan 0.000 0.650 68 D N 1.738 122.196 120.400 0.098 0.000 2.393 68 D HA 0.087 4.718 4.640 -0.015 0.000 0.232 68 D C -1.019 175.394 176.300 0.188 0.000 1.192 68 D CA 0.472 54.548 54.000 0.127 0.000 0.882 68 D CB 0.976 41.825 40.800 0.081 0.000 1.038 68 D HN -0.145 nan 8.370 nan 0.000 0.499 69 T N 4.328 119.043 114.554 0.268 0.000 2.744 69 T HA 0.217 4.559 4.350 -0.015 0.000 0.291 69 T C -0.902 174.020 174.700 0.371 0.000 0.957 69 T CA -0.283 62.028 62.100 0.352 0.000 1.002 69 T CB 0.249 69.413 68.868 0.494 0.000 0.919 69 T HN 0.246 nan 8.240 nan 0.000 0.468 70 Y N 4.285 124.669 120.300 0.140 0.000 2.361 70 Y HA 0.657 5.198 4.550 -0.014 0.000 0.337 70 Y C -1.254 174.653 175.900 0.011 0.000 0.965 70 Y CA -1.382 56.747 58.100 0.047 0.000 1.091 70 Y CB 0.854 39.319 38.460 0.008 0.000 1.182 70 Y HN 0.550 nan 8.280 nan 0.000 0.450 71 I N 5.736 125.954 120.570 -0.586 0.000 2.447 71 I HA 0.279 4.440 4.170 -0.015 0.000 0.287 71 I C -1.493 174.189 176.117 -0.725 0.000 1.023 71 I CA -0.649 60.342 61.300 -0.514 0.000 1.083 71 I CB 1.955 39.769 38.000 -0.310 0.000 1.245 71 I HN 0.587 nan 8.210 nan 0.000 0.434 72 D N 7.178 127.239 120.400 -0.566 0.000 2.481 72 D HA 0.554 5.185 4.640 -0.015 0.000 0.246 72 D C -1.405 174.767 176.300 -0.213 0.000 1.109 72 D CA -0.181 53.573 54.000 -0.410 0.000 0.845 72 D CB 1.485 42.119 40.800 -0.276 0.000 1.160 72 D HN 0.370 nan 8.370 nan 0.000 0.534 73 L N 4.949 126.076 121.223 -0.160 0.000 2.325 73 L HA 0.541 4.872 4.340 -0.015 0.000 0.281 73 L C -0.692 176.199 176.870 0.034 0.000 1.004 73 L CA -0.802 54.019 54.840 -0.031 0.000 0.823 73 L CB 1.465 43.527 42.059 0.005 0.000 1.236 73 L HN 0.456 nan 8.230 nan 0.000 0.415 74 I N 4.827 125.444 120.570 0.079 0.000 2.362 74 I HA 0.436 4.597 4.170 -0.015 0.000 0.289 74 I C -0.847 175.436 176.117 0.277 0.000 0.994 74 I CA -0.566 60.778 61.300 0.074 0.000 1.158 74 I CB 1.196 39.215 38.000 0.033 0.000 1.315 74 I HN 0.394 nan 8.210 nan 0.000 0.451 75 F N 3.818 123.841 119.950 0.122 0.000 2.631 75 F HA 0.623 5.142 4.527 -0.013 0.000 0.308 75 F C -0.884 175.050 175.800 0.224 0.000 1.097 75 F CA -0.975 57.111 58.000 0.143 0.000 0.952 75 F CB 1.269 40.321 39.000 0.088 0.000 1.307 75 F HN 0.353 nan 8.300 nan 0.000 0.450 76 E N 2.299 122.701 120.200 0.336 0.000 2.222 76 E HA 0.472 4.813 4.350 -0.015 0.000 0.272 76 E C -1.437 175.378 176.600 0.359 0.000 0.982 76 E CA -0.917 55.630 56.400 0.246 0.000 0.842 76 E CB 1.354 31.158 29.700 0.173 0.000 1.144 76 E HN 0.613 nan 8.360 nan 0.000 0.397 77 K N 3.231 123.827 120.400 0.327 0.000 2.606 77 K HA 0.095 4.406 4.320 -0.015 0.000 0.259 77 K C -1.646 175.108 176.600 0.256 0.000 1.001 77 K CA -0.341 56.137 56.287 0.319 0.000 0.881 77 K CB 0.892 33.624 32.500 0.387 0.000 1.288 77 K HN 0.694 nan 8.250 nan 0.000 0.452 78 D N 2.932 123.431 120.400 0.167 0.000 2.689 78 D HA -0.207 4.424 4.640 -0.015 0.000 0.237 78 D C 0.772 177.131 176.300 0.097 0.000 1.148 78 D CA 1.954 56.026 54.000 0.120 0.000 0.656 78 D CB -1.030 39.842 40.800 0.120 0.000 1.050 78 D HN 1.073 nan 8.370 nan 0.000 0.426 79 G N -1.386 107.461 108.800 0.079 0.000 2.304 79 G HA2 -0.346 3.605 3.960 -0.015 0.000 0.252 79 G HA3 -0.346 3.605 3.960 -0.015 0.000 0.252 79 G C 0.586 175.484 174.900 -0.003 0.000 1.014 79 G CA 0.757 45.878 45.100 0.035 0.000 0.619 79 G HN 0.557 nan 8.290 nan 0.000 0.525 80 T N 1.177 115.735 114.554 0.008 0.000 2.845 80 T HA 0.521 4.862 4.350 -0.015 0.000 0.288 80 T C 0.090 174.656 174.700 -0.222 0.000 0.980 80 T CA -0.069 61.932 62.100 -0.164 0.000 1.071 80 T CB 1.847 70.556 68.868 -0.266 0.000 0.941 80 T HN 0.375 nan 8.240 nan 0.000 0.487 81 K N 2.834 123.048 120.400 -0.311 0.000 2.253 81 K HA 0.393 4.704 4.320 -0.015 0.000 0.277 81 K C -1.214 175.239 176.600 -0.246 0.000 1.053 81 K CA -0.472 55.714 56.287 -0.169 0.000 0.892 81 K CB 0.463 32.910 32.500 -0.088 0.000 1.102 81 K HN 0.524 nan 8.250 nan 0.000 0.469 82 Y N 1.819 122.006 120.300 -0.188 0.000 2.568 82 Y HA 0.497 5.039 4.550 -0.014 0.000 0.327 82 Y C 0.086 175.791 175.900 -0.325 0.000 1.163 82 Y CA -0.824 57.101 58.100 -0.292 0.000 1.219 82 Y CB 1.603 39.595 38.460 -0.780 0.000 1.308 82 Y HN 0.402 nan 8.280 nan 0.000 0.503 83 R N 1.915 122.327 120.500 -0.147 0.000 2.508 83 R HA 0.526 4.857 4.340 -0.015 0.000 0.283 83 R C -2.275 173.901 176.300 -0.208 0.000 1.120 83 R CA -0.287 55.594 56.100 -0.364 0.000 0.958 83 R CB 0.926 30.608 30.300 -1.031 0.000 1.215 83 R HN 0.789 nan 8.270 nan 0.000 0.427 84 I N 2.866 123.373 120.570 -0.104 0.000 2.441 84 I HA 0.406 4.567 4.170 -0.015 0.000 0.295 84 I C -0.357 175.658 176.117 -0.170 0.000 0.994 84 I CA -0.764 60.488 61.300 -0.080 0.000 1.144 84 I CB 2.472 40.479 38.000 0.011 0.000 1.314 84 I HN 0.501 nan 8.210 nan 0.000 0.445 85 T N 5.813 120.259 114.554 -0.180 0.000 2.879 85 T HA 0.558 4.900 4.350 -0.015 0.000 0.290 85 T C -0.547 173.996 174.700 -0.261 0.000 0.993 85 T CA -0.776 61.160 62.100 -0.274 0.000 0.975 85 T CB 1.512 70.262 68.868 -0.198 0.000 0.981 85 T HN 0.496 nan 8.240 nan 0.000 0.439 86 R N 1.552 121.814 120.500 -0.397 0.000 2.686 86 R HA 0.697 5.028 4.340 -0.015 0.000 0.283 86 R C -0.742 175.264 176.300 -0.490 0.000 0.978 86 R CA -1.049 54.764 56.100 -0.479 0.000 0.897 86 R CB 2.608 32.658 30.300 -0.415 0.000 1.192 86 R HN 0.381 nan 8.270 nan 0.000 0.457 87 R N 2.983 123.125 120.500 -0.598 0.000 2.575 87 R HA 0.414 4.745 4.340 -0.015 0.000 0.293 87 R C -1.564 174.418 176.300 -0.530 0.000 0.983 87 R CA -0.472 55.451 56.100 -0.294 0.000 0.887 87 R CB 1.108 31.384 30.300 -0.040 0.000 1.184 87 R HN 0.435 nan 8.270 nan 0.000 0.445 88 F N 3.571 123.519 119.950 -0.003 0.000 2.508 88 F HA 0.477 4.996 4.527 -0.014 0.000 0.325 88 F C -0.410 175.413 175.800 0.039 0.000 1.090 88 F CA -1.031 56.967 58.000 -0.003 0.000 0.945 88 F CB 1.728 40.738 39.000 0.016 0.000 1.156 88 F HN 0.220 nan 8.300 nan 0.000 0.463 89 L N 3.608 124.956 121.223 0.208 0.000 2.345 89 L HA 0.351 4.682 4.340 -0.015 0.000 0.274 89 L C -0.145 176.812 176.870 0.144 0.000 0.999 89 L CA -0.748 54.192 54.840 0.167 0.000 0.849 89 L CB 1.204 43.373 42.059 0.184 0.000 1.220 89 L HN 0.474 nan 8.230 nan 0.000 0.422 90 K N 2.917 123.381 120.400 0.106 0.000 2.436 90 K HA 0.351 4.662 4.320 -0.015 0.000 0.282 90 K C 1.064 177.712 176.600 0.080 0.000 1.044 90 K CA 1.190 57.512 56.287 0.059 0.000 1.028 90 K CB 0.187 32.704 32.500 0.027 0.000 0.919 90 K HN 0.869 nan 8.250 nan 0.000 0.474 91 G N 3.554 112.400 108.800 0.077 0.000 2.234 91 G HA2 -0.298 3.654 3.960 -0.015 0.000 0.235 91 G HA3 -0.298 3.654 3.960 -0.015 0.000 0.235 91 G C -0.502 174.509 174.900 0.185 0.000 0.997 91 G CA 0.229 45.389 45.100 0.100 0.000 0.623 91 G HN 0.639 nan 8.290 nan 0.000 0.514 92 Y N 1.656 121.974 120.300 0.030 0.000 2.592 92 Y HA 0.606 5.147 4.550 -0.015 0.000 0.354 92 Y C 1.188 177.118 175.900 0.049 0.000 1.063 92 Y CA -0.059 58.062 58.100 0.034 0.000 1.205 92 Y CB 0.989 39.465 38.460 0.026 0.000 1.106 92 Y HN 0.022 nan 8.280 nan 0.000 0.649 93 S N 0.707 116.324 115.700 -0.138 0.000 2.500 93 S HA -0.157 4.304 4.470 -0.015 0.000 0.239 93 S C 2.030 176.492 174.600 -0.230 0.000 0.989 93 S CA 1.436 59.576 58.200 -0.099 0.000 0.951 93 S CB 0.042 63.229 63.200 -0.021 0.000 0.759 93 S HN 0.651 nan 8.310 nan 0.000 0.523 94 S N 0.658 115.987 115.700 -0.617 0.000 2.522 94 S HA 0.060 4.522 4.470 -0.015 0.000 0.227 94 S C 1.716 176.104 174.600 -0.354 0.000 0.986 94 S CA 0.836 58.693 58.200 -0.572 0.000 0.929 94 S CB -0.195 62.495 63.200 -0.850 0.000 0.769 94 S HN 0.604 nan 8.310 nan 0.000 0.529 95 G N 0.480 109.118 108.800 -0.269 0.000 2.985 95 G HA2 0.153 4.104 3.960 -0.015 0.000 0.209 95 G HA3 0.153 4.104 3.960 -0.015 0.000 0.209 95 G C 0.182 175.088 174.900 0.010 0.000 1.165 95 G CA -0.355 44.800 45.100 0.091 0.000 0.776 95 G HN 0.502 nan 8.290 nan 0.000 0.541 96 E N -0.031 120.140 120.200 -0.048 0.000 2.467 96 E HA 0.208 4.549 4.350 -0.015 0.000 0.264 96 E C -0.388 176.080 176.600 -0.220 0.000 1.020 96 E CA 0.563 56.862 56.400 -0.168 0.000 0.945 96 E CB 0.971 30.610 29.700 -0.101 0.000 0.942 96 E HN 0.160 nan 8.360 nan 0.000 0.449 97 I N 2.644 122.947 120.570 -0.446 0.000 2.499 97 I HA 0.264 4.426 4.170 -0.015 0.000 0.288 97 I C -0.622 175.132 176.117 -0.605 0.000 1.048 97 I CA -0.668 60.435 61.300 -0.328 0.000 1.062 97 I CB 1.452 39.356 38.000 -0.159 0.000 1.238 97 I HN 0.394 nan 8.210 nan 0.000 0.426 98 H N 4.857 123.878 119.070 -0.082 0.000 2.782 98 H HA 0.751 5.298 4.556 -0.015 0.000 0.347 98 H C -1.040 174.279 175.328 -0.016 0.000 1.038 98 H CA -0.725 55.279 56.048 -0.073 0.000 1.255 98 H CB 2.349 32.090 29.762 -0.035 0.000 1.623 98 H HN 0.736 nan 8.280 nan 0.000 0.525 99 A N 3.312 126.176 122.820 0.073 0.000 2.547 99 A HA 0.575 4.887 4.320 -0.015 0.000 0.297 99 A C -1.132 176.445 177.584 -0.012 0.000 1.056 99 A CA -0.722 51.358 52.037 0.071 0.000 0.688 99 A CB 2.247 21.296 19.000 0.082 0.000 1.282 99 A HN 0.654 nan 8.150 nan 0.000 0.400 100 M N 2.264 121.850 119.600 -0.023 0.000 2.263 100 M HA 0.625 5.096 4.480 -0.015 0.000 0.295 100 M C -1.447 174.785 176.300 -0.113 0.000 1.028 100 M CA -0.202 55.052 55.300 -0.075 0.000 0.921 100 M CB 1.586 34.136 32.600 -0.082 0.000 1.601 100 M HN 0.692 nan 8.290 nan 0.000 0.440 101 K N 3.060 123.409 120.400 -0.085 0.000 2.444 101 K HA 0.687 4.998 4.320 -0.015 0.000 0.252 101 K C -1.364 175.329 176.600 0.156 0.000 0.993 101 K CA -1.060 55.220 56.287 -0.012 0.000 0.847 101 K CB 2.775 35.263 32.500 -0.020 0.000 1.340 101 K HN 0.766 nan 8.250 nan 0.000 0.446 102 R N 0.470 121.022 120.500 0.088 0.000 2.740 102 R HA 0.463 4.794 4.340 -0.015 0.000 0.282 102 R C -1.157 175.025 176.300 -0.196 0.000 0.969 102 R CA -0.959 55.070 56.100 -0.118 0.000 0.918 102 R CB 0.846 30.944 30.300 -0.336 0.000 1.175 102 R HN 0.395 nan 8.270 nan 0.000 0.464 103 L N 3.212 124.133 121.223 -0.503 0.000 2.407 103 L HA 0.232 4.563 4.340 -0.015 0.000 0.282 103 L C -1.141 175.447 176.870 -0.469 0.000 1.110 103 L CA 0.009 54.352 54.840 -0.829 0.000 0.863 103 L CB 1.060 42.541 42.059 -0.965 0.000 1.207 103 L HN 0.525 nan 8.230 nan 0.000 0.454 104 V N 7.214 126.902 119.914 -0.376 0.000 2.311 104 V HA 0.689 4.800 4.120 -0.015 0.000 0.275 104 V C 1.005 176.962 176.094 -0.229 0.000 1.022 104 V CA 0.361 62.519 62.300 -0.237 0.000 0.830 104 V CB 0.096 31.825 31.823 -0.157 0.000 1.012 104 V HN 1.082 nan 8.190 nan 0.000 0.452 105 G N 5.819 114.498 108.800 -0.202 0.000 2.595 105 G HA2 -0.364 3.588 3.960 -0.015 0.000 0.297 105 G HA3 -0.364 3.588 3.960 -0.015 0.000 0.297 105 G C 0.452 175.216 174.900 -0.225 0.000 1.181 105 G CA 0.903 45.901 45.100 -0.171 0.000 0.963 105 G HN 0.831 nan 8.290 nan 0.000 0.541 106 N N 1.766 120.334 118.700 -0.220 0.000 2.466 106 N HA 0.390 5.121 4.740 -0.015 0.000 0.272 106 N C -1.043 174.298 175.510 -0.283 0.000 1.455 106 N CA 0.203 53.099 53.050 -0.256 0.000 0.875 106 N CB 0.503 38.897 38.487 -0.155 0.000 1.372 106 N HN 0.571 nan 8.380 nan 0.000 0.492 107 E N -0.081 119.919 120.200 -0.333 0.000 2.281 107 E HA 0.157 4.499 4.350 -0.015 0.000 0.266 107 E C -1.205 175.216 176.600 -0.297 0.000 0.893 107 E CA -0.683 55.567 56.400 -0.250 0.000 0.798 107 E CB 1.104 30.736 29.700 -0.114 0.000 1.245 107 E HN 0.201 nan 8.360 nan 0.000 0.410 108 W N 3.227 124.472 121.300 -0.092 0.000 2.322 108 W HA 0.113 4.764 4.660 -0.015 0.000 0.328 108 W C 0.455 176.888 176.519 -0.143 0.000 1.395 108 W CA 0.012 57.278 57.345 -0.131 0.000 1.267 108 W CB 0.412 29.788 29.460 -0.141 0.000 1.259 108 W HN 0.102 nan 8.180 nan 0.000 0.560 109 K N 3.183 123.608 120.400 0.042 0.000 2.397 109 K HA 0.223 4.534 4.320 -0.015 0.000 0.253 109 K C -0.393 176.189 176.600 -0.030 0.000 0.932 109 K CA -1.141 55.147 56.287 0.001 0.000 0.795 109 K CB 1.435 33.933 32.500 -0.004 0.000 1.159 109 K HN 0.348 nan 8.250 nan 0.000 0.424 110 H N 1.778 120.859 119.070 0.019 0.000 3.094 110 H HA -0.062 4.486 4.556 -0.015 0.000 0.320 110 H C 1.266 176.561 175.328 -0.054 0.000 1.000 110 H CA 0.497 56.535 56.048 -0.017 0.000 1.413 110 H CB 0.832 30.585 29.762 -0.015 0.000 1.405 110 H HN 0.484 nan 8.280 nan 0.000 0.586 111 V N 0.827 120.711 119.914 -0.050 0.000 3.471 111 V HA 0.157 4.268 4.120 -0.015 0.000 0.258 111 V C 0.889 176.881 176.094 -0.170 0.000 1.192 111 V CA 1.028 63.230 62.300 -0.164 0.000 1.116 111 V CB 0.793 32.344 31.823 -0.452 0.000 0.792 111 V HN 0.660 nan 8.190 nan 0.000 0.459 112 T N -0.285 114.209 114.554 -0.101 0.000 2.693 112 T HA 0.260 4.601 4.350 -0.015 0.000 0.304 112 T C -1.301 173.408 174.700 0.016 0.000 1.471 112 T CA -0.324 61.754 62.100 -0.037 0.000 0.993 112 T CB 1.828 70.660 68.868 -0.061 0.000 1.554 112 T HN 0.622 nan 8.240 nan 0.000 0.496 113 E N 2.387 122.593 120.200 0.010 0.000 2.414 113 E HA 0.132 4.473 4.350 -0.015 0.000 0.263 113 E C -2.007 174.604 176.600 0.019 0.000 1.000 113 E CA -1.399 54.996 56.400 -0.007 0.000 0.914 113 E CB 0.643 30.342 29.700 -0.002 0.000 0.948 113 E HN 0.213 nan 8.360 nan 0.000 0.444 114 P HA 0.003 nan 4.420 nan 0.000 0.256 114 P C -1.287 176.060 177.300 0.077 0.000 1.688 114 P CA 0.114 63.256 63.100 0.070 0.000 1.162 114 P CB -0.160 31.572 31.700 0.053 0.000 1.870 115 S N 0.182 115.927 115.700 0.074 0.000 2.588 115 S HA 0.351 4.812 4.470 -0.015 0.000 0.269 115 S C 0.986 175.564 174.600 -0.037 0.000 1.157 115 S CA -0.548 57.683 58.200 0.052 0.000 0.824 115 S CB 0.977 64.192 63.200 0.025 0.000 1.126 115 S HN 0.004 nan 8.310 nan 0.000 0.464 116 S N 1.043 116.621 115.700 -0.204 0.000 2.353 116 S HA -0.088 4.373 4.470 -0.015 0.000 0.222 116 S C 1.730 176.272 174.600 -0.097 0.000 1.035 116 S CA 1.376 59.413 58.200 -0.272 0.000 1.025 116 S CB -0.513 62.491 63.200 -0.325 0.000 0.902 116 S HN 0.707 nan 8.310 nan 0.000 0.440 117 K N 1.138 121.500 120.400 -0.063 0.000 2.103 117 K HA -0.067 4.245 4.320 -0.015 0.000 0.207 117 K C 2.352 178.955 176.600 0.005 0.000 1.048 117 K CA 1.266 57.536 56.287 -0.028 0.000 0.930 117 K CB -0.320 32.169 32.500 -0.019 0.000 0.716 117 K HN 0.355 nan 8.250 nan 0.000 0.444 118 A N 1.417 124.246 122.820 0.015 0.000 1.897 118 A HA -0.081 4.231 4.320 -0.015 0.000 0.215 118 A C 2.103 179.734 177.584 0.078 0.000 1.181 118 A CA 0.954 53.019 52.037 0.047 0.000 0.620 118 A CB -0.413 18.610 19.000 0.037 0.000 0.821 118 A HN 0.130 nan 8.150 nan 0.000 0.443 119 I N -0.706 119.895 120.570 0.052 0.000 2.179 119 I HA -0.215 3.946 4.170 -0.015 0.000 0.242 119 I C 2.857 179.038 176.117 0.107 0.000 1.088 119 I CA 1.532 62.874 61.300 0.070 0.000 1.357 119 I CB -0.385 37.640 38.000 0.042 0.000 1.051 119 I HN 0.432 nan 8.210 nan 0.000 0.409 120 S N 0.853 116.588 115.700 0.058 0.000 2.353 120 S HA -0.243 4.218 4.470 -0.015 0.000 0.222 120 S C 2.234 176.886 174.600 0.086 0.000 1.035 120 S CA 1.714 59.947 58.200 0.056 0.000 1.025 120 S CB -0.279 62.922 63.200 0.002 0.000 0.902 120 S HN 0.482 nan 8.310 nan 0.000 0.440 121 A N -0.075 122.795 122.820 0.083 0.000 1.978 121 A HA -0.028 4.284 4.320 -0.015 0.000 0.220 121 A C 1.988 179.643 177.584 0.118 0.000 1.170 121 A CA 1.639 53.726 52.037 0.084 0.000 0.636 121 A CB -0.903 18.142 19.000 0.076 0.000 0.810 121 A HN 0.709 nan 8.150 nan 0.000 0.448 122 F N -0.815 119.142 119.950 0.013 0.000 2.335 122 F HA 0.002 4.521 4.527 -0.015 0.000 0.296 122 F C 2.164 177.959 175.800 -0.008 0.000 1.091 122 F CA 1.226 59.232 58.000 0.010 0.000 1.399 122 F CB -0.024 38.987 39.000 0.018 0.000 1.067 122 F HN 0.063 nan 8.300 nan 0.000 0.520 123 M N 0.030 119.735 119.600 0.176 0.000 2.200 123 M HA -0.123 4.348 4.480 -0.015 0.000 0.265 123 M C 2.020 178.361 176.300 0.068 0.000 1.066 123 M CA 1.263 56.604 55.300 0.068 0.000 1.127 123 M CB -1.068 31.524 32.600 -0.014 0.000 1.379 123 M HN 0.136 nan 8.290 nan 0.000 0.420 124 E N 0.476 120.733 120.200 0.095 0.000 2.333 124 E HA -0.149 4.192 4.350 -0.015 0.000 0.198 124 E C 1.814 178.425 176.600 0.018 0.000 1.007 124 E CA 1.161 57.620 56.400 0.098 0.000 0.845 124 E CB -0.024 29.718 29.700 0.071 0.000 0.766 124 E HN 0.317 nan 8.360 nan 0.000 0.507 125 K N -0.866 119.491 120.400 -0.071 0.000 2.354 125 K HA 0.060 4.371 4.320 -0.015 0.000 0.194 125 K C 1.290 177.784 176.600 -0.177 0.000 1.045 125 K CA 0.066 56.276 56.287 -0.129 0.000 1.026 125 K CB 0.240 32.628 32.500 -0.187 0.000 0.866 125 K HN 0.144 nan 8.250 nan 0.000 0.530 126 L N 0.914 122.010 121.223 -0.211 0.000 2.477 126 L HA 0.354 4.685 4.340 -0.015 0.000 0.220 126 L C 0.093 176.940 176.870 -0.039 0.000 1.106 126 L CA 0.846 55.571 54.840 -0.191 0.000 0.851 126 L CB 0.513 42.393 42.059 -0.300 0.000 0.994 126 L HN 0.123 nan 8.230 nan 0.000 0.462 127 I N 0.825 121.407 120.570 0.021 0.000 2.751 127 I HA 0.159 4.320 4.170 -0.015 0.000 0.268 127 I C -2.780 173.449 176.117 0.187 0.000 1.536 127 I CA -0.979 60.382 61.300 0.101 0.000 1.249 127 I CB 1.213 39.287 38.000 0.125 0.000 1.625 127 I HN -0.116 nan 8.210 nan 0.000 0.405 128 P HA -0.090 nan 4.420 nan 0.000 0.260 128 P C 0.442 177.797 177.300 0.091 0.000 1.185 128 P CA 0.372 63.548 63.100 0.125 0.000 0.763 128 P CB 0.333 32.072 31.700 0.064 0.000 0.776 129 Y N 5.673 125.865 120.300 -0.180 0.000 2.219 129 Y HA -0.369 4.174 4.550 -0.012 0.000 0.283 129 Y C 2.044 177.748 175.900 -0.326 0.000 1.191 129 Y CA 2.464 60.126 58.100 -0.729 0.000 1.199 129 Y CB -0.803 37.265 38.460 -0.654 0.000 0.972 129 Y HN 0.296 nan 8.280 nan 0.000 0.527 130 N N -0.252 118.415 118.700 -0.055 0.000 2.142 130 N HA -0.152 4.579 4.740 -0.015 0.000 0.186 130 N C 1.428 176.865 175.510 -0.121 0.000 1.023 130 N CA 1.681 54.671 53.050 -0.099 0.000 0.852 130 N CB -0.258 38.228 38.487 -0.002 0.000 0.998 130 N HN 0.342 nan 8.380 nan 0.000 0.424 131 I N -0.465 120.074 120.570 -0.051 0.000 2.439 131 I HA -0.085 4.076 4.170 -0.015 0.000 0.251 131 I C 1.671 177.764 176.117 -0.039 0.000 1.139 131 I CA 0.554 61.834 61.300 -0.033 0.000 1.438 131 I CB -0.525 37.483 38.000 0.014 0.000 1.085 131 I HN 0.132 nan 8.210 nan 0.000 0.427 132 F N 0.707 120.548 119.950 -0.181 0.000 2.102 132 F HA -0.188 4.333 4.527 -0.010 0.000 0.298 132 F C 2.144 177.829 175.800 -0.192 0.000 1.105 132 F CA 1.717 59.626 58.000 -0.152 0.000 1.239 132 F CB -0.146 38.760 39.000 -0.156 0.000 0.991 132 F HN -0.078 nan 8.300 nan 0.000 0.474 133 L N -0.173 120.907 121.223 -0.239 0.000 2.492 133 L HA -0.085 4.247 4.340 -0.015 0.000 0.223 133 L C 1.530 178.239 176.870 -0.268 0.000 1.132 133 L CA 0.438 55.094 54.840 -0.305 0.000 0.850 133 L CB -0.498 41.305 42.059 -0.428 0.000 0.966 133 L HN 0.222 nan 8.230 nan 0.000 0.454 134 N N -0.537 118.033 118.700 -0.217 0.000 2.454 134 N HA 0.092 4.823 4.740 -0.015 0.000 0.177 134 N C 1.363 176.782 175.510 -0.151 0.000 1.049 134 N CA 1.010 53.961 53.050 -0.165 0.000 0.887 134 N CB 0.842 39.256 38.487 -0.122 0.000 1.095 134 N HN 0.189 nan 8.380 nan 0.000 0.446 135 A N -0.504 122.221 122.820 -0.159 0.000 2.390 135 A HA 0.393 4.704 4.320 -0.015 0.000 0.225 135 A C 1.644 179.125 177.584 -0.172 0.000 1.232 135 A CA -0.177 51.779 52.037 -0.135 0.000 0.964 135 A CB 0.469 19.415 19.000 -0.090 0.000 1.064 135 A HN 0.022 nan 8.150 nan 0.000 0.525 136 I N -2.327 118.075 120.570 -0.279 0.000 3.132 136 I HA 0.157 4.318 4.170 -0.015 0.000 0.255 136 I C 0.448 176.330 176.117 -0.392 0.000 1.118 136 I CA 0.394 61.472 61.300 -0.370 0.000 1.463 136 I CB 0.135 37.809 38.000 -0.543 0.000 1.356 136 I HN 0.294 nan 8.210 nan 0.000 0.463 137 Y N 4.212 124.055 120.300 -0.763 0.000 2.491 137 Y HA 0.434 4.978 4.550 -0.010 0.000 0.334 137 Y C -0.386 175.333 175.900 -0.301 0.000 0.969 137 Y CA -1.909 55.871 58.100 -0.533 0.000 1.241 137 Y CB 0.224 38.310 38.460 -0.623 0.000 1.105 137 Y HN -0.056 nan 8.280 nan 0.000 0.503 138 I N 7.278 127.682 120.570 -0.277 0.000 2.291 138 I HA 0.300 4.461 4.170 -0.015 0.000 0.292 138 I C 0.617 176.471 176.117 -0.438 0.000 1.064 138 I CA -0.271 60.837 61.300 -0.320 0.000 1.269 138 I CB 0.098 37.998 38.000 -0.167 0.000 1.418 138 I HN 0.539 nan 8.210 nan 0.000 0.485 139 R N 3.481 123.611 120.500 -0.616 0.000 2.774 139 R HA 0.118 4.450 4.340 -0.015 0.000 0.269 139 R C 0.415 176.591 176.300 -0.207 0.000 1.068 139 R CA -0.566 55.219 56.100 -0.524 0.000 1.180 139 R CB 0.553 30.571 30.300 -0.471 0.000 1.077 139 R HN 0.535 nan 8.270 nan 0.000 0.513 140 Q N 0.350 120.094 119.800 -0.093 0.000 2.247 140 Q HA 0.011 4.342 4.340 -0.015 0.000 0.288 140 Q C 0.593 176.568 176.000 -0.042 0.000 1.079 140 Q CA 1.321 57.105 55.803 -0.031 0.000 0.932 140 Q CB 0.302 29.051 28.738 0.019 0.000 1.133 140 Q HN 0.851 nan 8.270 nan 0.000 0.377 141 G N 3.284 112.062 108.800 -0.037 0.000 2.176 141 G HA2 -0.225 3.727 3.960 -0.015 0.000 0.253 141 G HA3 -0.225 3.727 3.960 -0.015 0.000 0.253 141 G C 0.465 175.334 174.900 -0.051 0.000 0.979 141 G CA 0.262 45.341 45.100 -0.035 0.000 0.641 141 G HN 0.626 nan 8.290 nan 0.000 0.530 142 Q N -0.577 119.177 119.800 -0.077 0.000 2.247 142 Q HA 0.392 4.723 4.340 -0.015 0.000 0.204 142 Q C 2.441 178.390 176.000 -0.086 0.000 0.872 142 Q CA -0.045 55.703 55.803 -0.092 0.000 0.951 142 Q CB 0.201 28.856 28.738 -0.139 0.000 1.099 142 Q HN 0.626 nan 8.270 nan 0.000 0.501 143 I N 1.984 122.512 120.570 -0.069 0.000 2.248 143 I HA -0.289 3.872 4.170 -0.015 0.000 0.248 143 I C 1.532 177.617 176.117 -0.053 0.000 1.107 143 I CA 1.822 63.086 61.300 -0.061 0.000 1.373 143 I CB -0.038 37.935 38.000 -0.044 0.000 1.055 143 I HN 0.168 nan 8.210 nan 0.000 0.418 144 D N 0.263 120.636 120.400 -0.046 0.000 2.349 144 D HA 0.099 4.730 4.640 -0.015 0.000 0.214 144 D C 1.875 178.150 176.300 -0.043 0.000 1.063 144 D CA 0.692 54.668 54.000 -0.040 0.000 0.847 144 D CB -0.251 40.531 40.800 -0.031 0.000 0.933 144 D HN 0.261 nan 8.370 nan 0.000 0.513 145 A N 1.253 124.041 122.820 -0.053 0.000 1.986 145 A HA -0.147 4.165 4.320 -0.015 0.000 0.220 145 A C 2.163 179.716 177.584 -0.052 0.000 1.171 145 A CA 0.967 52.971 52.037 -0.054 0.000 0.640 145 A CB -0.852 18.106 19.000 -0.070 0.000 0.811 145 A HN 0.401 nan 8.150 nan 0.000 0.451 146 I N -0.501 120.035 120.570 -0.055 0.000 2.614 146 I HA -0.180 3.981 4.170 -0.015 0.000 0.258 146 I C 1.891 177.984 176.117 -0.040 0.000 1.189 146 I CA 0.913 62.182 61.300 -0.051 0.000 1.462 146 I CB -0.067 37.901 38.000 -0.054 0.000 1.092 146 I HN 0.347 nan 8.210 nan 0.000 0.442 147 L N 0.381 121.582 121.223 -0.036 0.000 2.093 147 L HA -0.093 4.238 4.340 -0.015 0.000 0.208 147 L C 1.324 178.178 176.870 -0.026 0.000 1.085 147 L CA 0.734 55.557 54.840 -0.029 0.000 0.755 147 L CB -0.652 41.391 42.059 -0.026 0.000 0.904 147 L HN 0.234 nan 8.230 nan 0.000 0.435 148 E N 0.000 120.183 120.200 -0.028 0.000 2.725 148 E HA 0.000 4.341 4.350 -0.015 0.000 0.291 148 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 148 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 148 E HN 0.000 nan 8.360 nan 0.000 0.440