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 3m1y_1_D DATA FIRST_RESID 0 DATA SEQUENCE SLQKLAVFDF DSTLVNAETI ESLARAWGVF DEVKTITLKA XNXETDFHKS DATA SEQUENCE LILRVSKLKN XPLKLAKEVC ESLPLFEGAL ELVSALKEKN YKVVCFSGGF DATA SEQUENCE DLATNHYRDL LHLDAAFSNT LIVENDALNG LVTGHXXFSH SKGEXLLVLQ DATA SEQUENCE RLLNISKTNT LVVGDGANDL SXFKHAHIKI AFNAKEVLKQ HATHCINEPD DATA SEQUENCE LALIKPL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.569 174.600 -0.051 0.000 1.055 0 S CA 0.000 58.182 58.200 -0.029 0.000 1.107 0 S CB 0.000 nan 63.200 nan 0.000 0.593 1 L N 1.555 122.725 121.223 -0.088 0.000 2.376 1 L HA 0.786 5.126 4.340 0.000 0.000 0.258 1 L C -1.103 175.674 176.870 -0.156 0.000 1.013 1 L CA -0.460 54.318 54.840 -0.103 0.000 0.822 1 L CB 2.230 44.228 42.059 -0.101 0.000 1.388 1 L HN 0.295 nan 8.230 nan 0.000 0.413 2 Q N 2.841 122.563 119.800 -0.131 0.000 2.286 2 Q HA 0.323 4.663 4.340 0.000 0.000 0.265 2 Q C -1.349 174.524 176.000 -0.211 0.000 1.080 2 Q CA 0.846 56.562 55.803 -0.145 0.000 0.906 2 Q CB 0.261 28.950 28.738 -0.083 0.000 1.227 2 Q HN 0.502 nan 8.270 nan 0.000 0.409 3 K N 2.647 122.838 120.400 -0.348 0.000 2.350 3 K HA 0.594 4.914 4.320 0.000 0.000 0.241 3 K C -1.467 175.007 176.600 -0.210 0.000 0.994 3 K CA -1.247 54.784 56.287 -0.426 0.000 0.839 3 K CB 1.489 33.410 32.500 -0.965 0.000 1.244 3 K HN 0.438 nan 8.250 nan 0.000 0.443 4 L N 0.982 122.184 121.223 -0.037 0.000 2.333 4 L HA 0.618 4.958 4.340 0.000 0.000 0.280 4 L C -1.489 175.476 176.870 0.158 0.000 1.004 4 L CA -0.200 54.691 54.840 0.085 0.000 0.820 4 L CB 1.541 43.617 42.059 0.028 0.000 1.247 4 L HN 0.734 nan 8.230 nan 0.000 0.416 5 A N 5.045 127.936 122.820 0.118 0.000 2.291 5 A HA 0.696 5.017 4.320 0.000 0.000 0.311 5 A C -1.359 176.058 177.584 -0.280 0.000 1.224 5 A CA -0.532 51.426 52.037 -0.132 0.000 0.821 5 A CB 1.374 20.217 19.000 -0.261 0.000 1.172 5 A HN 0.747 nan 8.150 nan 0.000 0.494 6 V N 4.085 123.757 119.914 -0.402 0.000 2.448 6 V HA 0.789 4.909 4.120 0.000 0.000 0.295 6 V C -1.540 174.260 176.094 -0.489 0.000 1.025 6 V CA -0.657 61.367 62.300 -0.459 0.000 0.859 6 V CB 1.068 32.542 31.823 -0.583 0.000 0.988 6 V HN 0.676 nan 8.190 nan 0.000 0.431 7 F N 4.300 124.146 119.950 -0.173 0.000 2.480 7 F HA 0.520 5.047 4.527 0.000 0.000 0.329 7 F C 0.307 176.108 175.800 0.002 0.000 1.091 7 F CA -0.688 57.265 58.000 -0.079 0.000 0.972 7 F CB 1.680 40.643 39.000 -0.061 0.000 1.150 7 F HN 0.652 nan 8.300 nan 0.000 0.467 8 D N 1.222 121.788 120.400 0.277 0.000 2.329 8 D HA 0.118 4.759 4.640 0.000 0.000 0.246 8 D C 0.275 176.746 176.300 0.285 0.000 1.111 8 D CA -0.021 54.134 54.000 0.258 0.000 0.941 8 D CB 0.779 41.693 40.800 0.190 0.000 1.169 8 D HN 0.321 nan 8.370 nan 0.000 0.441 9 F N 0.844 120.867 119.950 0.122 0.000 2.204 9 F HA 0.196 4.723 4.527 0.000 0.000 0.276 9 F C 0.398 176.237 175.800 0.066 0.000 1.085 9 F CA 0.283 58.327 58.000 0.073 0.000 1.160 9 F CB -0.173 38.867 39.000 0.067 0.000 1.091 9 F HN 0.239 nan 8.300 nan 0.000 0.522 10 D N 1.966 122.392 120.400 0.042 0.000 2.426 10 D HA 0.066 4.706 4.640 0.000 0.000 0.261 10 D C 0.362 176.672 176.300 0.016 0.000 1.245 10 D CA 0.924 54.884 54.000 -0.067 0.000 0.917 10 D CB 0.514 41.369 40.800 0.092 0.000 1.123 10 D HN 0.394 nan 8.370 nan 0.000 0.508 11 S N 1.205 116.923 115.700 0.030 0.000 3.695 11 S HA -0.144 4.326 4.470 0.000 0.000 0.310 11 S C 1.032 175.879 174.600 0.412 0.000 1.166 11 S CA 1.101 59.473 58.200 0.286 0.000 0.882 11 S CB -1.137 62.178 63.200 0.191 0.000 0.949 11 S HN 0.661 nan 8.310 nan 0.000 0.540 12 T N -0.950 113.791 114.554 0.311 0.000 3.434 12 T HA 0.327 4.677 4.350 0.000 0.000 0.279 12 T C 1.295 175.946 174.700 -0.081 0.000 0.955 12 T CA 0.263 62.419 62.100 0.093 0.000 1.048 12 T CB 0.082 69.003 68.868 0.088 0.000 1.186 12 T HN 0.236 nan 8.240 nan 0.000 0.485 13 L N 1.591 122.778 121.223 -0.060 0.000 2.445 13 L HA 0.378 4.718 4.340 0.000 0.000 0.207 13 L C 0.294 177.095 176.870 -0.114 0.000 1.053 13 L CA 0.179 54.913 54.840 -0.177 0.000 0.841 13 L CB 0.734 42.654 42.059 -0.233 0.000 1.074 13 L HN 0.153 nan 8.230 nan 0.000 0.479 14 V N -2.702 116.993 119.914 -0.365 0.000 2.513 14 V HA 0.418 4.538 4.120 0.000 0.000 0.299 14 V C -0.177 175.604 176.094 -0.522 0.000 1.035 14 V CA -0.885 61.095 62.300 -0.533 0.000 0.889 14 V CB 1.504 32.813 31.823 -0.856 0.000 0.988 14 V HN 0.132 nan 8.190 nan 0.000 0.440 15 N N 3.296 121.480 118.700 -0.859 0.000 2.971 15 N HA 0.596 5.336 4.740 0.000 0.000 0.294 15 N C -0.199 175.059 175.510 -0.420 0.000 1.210 15 N CA 0.906 53.352 53.050 -1.007 0.000 1.157 15 N CB -0.258 37.554 38.487 -1.124 0.000 1.450 15 N HN 1.268 nan 8.380 nan 0.000 0.527 16 A N 0.997 123.661 122.820 -0.259 0.000 2.552 16 A HA 0.603 4.923 4.320 0.000 0.000 0.308 16 A C -1.657 175.895 177.584 -0.054 0.000 1.114 16 A CA -0.686 51.274 52.037 -0.127 0.000 0.610 16 A CB 0.605 19.534 19.000 -0.119 0.000 1.402 16 A HN 0.286 nan 8.150 nan 0.000 0.563 17 E N -0.417 119.796 120.200 0.022 0.000 2.502 17 E HA 0.499 4.849 4.350 0.000 0.000 0.261 17 E C 0.510 177.198 176.600 0.146 0.000 0.974 17 E CA 0.369 56.819 56.400 0.083 0.000 0.795 17 E CB 0.788 30.552 29.700 0.107 0.000 1.385 17 E HN 0.609 nan 8.360 nan 0.000 0.400 18 T N 3.411 118.081 114.554 0.194 0.000 2.635 18 T HA -0.303 4.047 4.350 0.000 0.000 0.265 18 T C 1.684 176.574 174.700 0.317 0.000 1.058 18 T CA 1.952 64.227 62.100 0.292 0.000 1.162 18 T CB -0.321 68.780 68.868 0.389 0.000 0.859 18 T HN 0.539 nan 8.240 nan 0.000 0.449 19 I N 2.062 122.829 120.570 0.328 0.000 2.127 19 I HA -0.224 3.946 4.170 0.000 0.000 0.241 19 I C 2.542 178.804 176.117 0.243 0.000 1.075 19 I CA 2.003 63.505 61.300 0.336 0.000 1.334 19 I CB -0.517 37.651 38.000 0.280 0.000 1.040 19 I HN 0.516 nan 8.210 nan 0.000 0.405 20 E N -0.835 119.505 120.200 0.233 0.000 2.208 20 E HA -0.123 4.227 4.350 0.000 0.000 0.193 20 E C 2.011 178.789 176.600 0.297 0.000 0.988 20 E CA 1.307 57.889 56.400 0.303 0.000 0.828 20 E CB -0.543 29.383 29.700 0.376 0.000 0.763 20 E HN 0.419 nan 8.360 nan 0.000 0.478 21 S N 0.765 116.589 115.700 0.206 0.000 2.423 21 S HA -0.063 4.407 4.470 0.000 0.000 0.231 21 S C 1.706 176.395 174.600 0.148 0.000 1.014 21 S CA 0.576 58.860 58.200 0.140 0.000 0.965 21 S CB -0.115 63.153 63.200 0.112 0.000 0.785 21 S HN 0.140 nan 8.310 nan 0.000 0.495 22 L N 1.529 122.857 121.223 0.174 0.000 2.131 22 L HA 0.230 4.570 4.340 0.000 0.000 0.206 22 L C 2.343 179.319 176.870 0.175 0.000 1.087 22 L CA 1.187 56.112 54.840 0.141 0.000 0.767 22 L CB -1.072 41.056 42.059 0.115 0.000 0.917 22 L HN 0.237 nan 8.230 nan 0.000 0.441 23 A N 0.594 123.546 122.820 0.220 0.000 1.858 23 A HA -0.240 4.080 4.320 0.000 0.000 0.216 23 A C 2.335 180.096 177.584 0.294 0.000 1.190 23 A CA 1.869 54.068 52.037 0.270 0.000 0.617 23 A CB -0.603 18.559 19.000 0.270 0.000 0.827 23 A HN 0.574 nan 8.150 nan 0.000 0.443 24 R N -0.296 120.366 120.500 0.270 0.000 2.096 24 R HA 0.061 4.401 4.340 0.000 0.000 0.235 24 R C 2.063 178.442 176.300 0.133 0.000 1.127 24 R CA 1.498 57.700 56.100 0.170 0.000 0.968 24 R CB -0.753 29.556 30.300 0.014 0.000 0.861 24 R HN 0.309 nan 8.270 nan 0.000 0.440 25 A N 0.681 123.592 122.820 0.152 0.000 2.019 25 A HA -0.149 4.171 4.320 0.000 0.000 0.219 25 A C 1.708 179.440 177.584 0.247 0.000 1.164 25 A CA 1.061 53.189 52.037 0.152 0.000 0.644 25 A CB -0.985 18.097 19.000 0.137 0.000 0.805 25 A HN 0.746 nan 8.150 nan 0.000 0.449 26 W N -0.328 120.990 121.300 0.029 0.000 3.177 26 W HA 0.296 4.956 4.660 0.000 0.000 0.309 26 W C 0.988 177.524 176.519 0.029 0.000 1.224 26 W CA 0.513 57.870 57.345 0.020 0.000 1.718 26 W CB 0.418 29.886 29.460 0.013 0.000 1.078 26 W HN 0.555 nan 8.180 nan 0.000 0.618 27 G N 1.949 110.783 108.800 0.056 0.000 2.225 27 G HA2 -0.283 3.677 3.960 0.000 0.000 0.264 27 G HA3 -0.283 3.677 3.960 0.000 0.000 0.264 27 G C -0.129 174.768 174.900 -0.005 0.000 1.060 27 G CA 0.328 45.411 45.100 -0.028 0.000 0.833 27 G HN 0.246 nan 8.290 nan 0.000 0.498 28 V N -0.427 119.559 119.914 0.121 0.000 3.276 28 V HA 0.249 4.369 4.120 0.000 0.000 0.319 28 V C 1.773 177.953 176.094 0.144 0.000 1.476 28 V CA 0.499 62.870 62.300 0.120 0.000 1.097 28 V CB -0.536 31.399 31.823 0.187 0.000 0.988 28 V HN 0.451 nan 8.190 nan 0.000 0.473 29 F N 2.708 122.693 119.950 0.059 0.000 2.039 29 F HA -0.317 4.210 4.527 0.000 0.000 0.296 29 F C 2.076 177.902 175.800 0.042 0.000 1.119 29 F CA 2.641 60.674 58.000 0.054 0.000 1.211 29 F CB -0.193 38.832 39.000 0.042 0.000 0.956 29 F HN 0.291 nan 8.300 nan 0.000 0.496 30 D N -0.003 120.316 120.400 -0.135 0.000 2.158 30 D HA -0.200 4.440 4.640 0.000 0.000 0.197 30 D C 2.009 178.179 176.300 -0.217 0.000 0.995 30 D CA 1.819 55.675 54.000 -0.241 0.000 0.846 30 D CB -0.370 40.432 40.800 0.003 0.000 0.941 30 D HN 0.471 nan 8.370 nan 0.000 0.456 31 E N 0.169 120.297 120.200 -0.119 0.000 2.106 31 E HA -0.082 4.268 4.350 0.000 0.000 0.192 31 E C 2.353 178.888 176.600 -0.109 0.000 0.984 31 E CA 0.218 56.570 56.400 -0.080 0.000 0.806 31 E CB -0.129 29.557 29.700 -0.024 0.000 0.750 31 E HN 0.105 nan 8.360 nan 0.000 0.458 32 V N 1.073 120.901 119.914 -0.143 0.000 2.323 32 V HA -0.211 3.909 4.120 0.000 0.000 0.244 32 V C 2.292 178.266 176.094 -0.200 0.000 1.041 32 V CA 1.719 63.944 62.300 -0.125 0.000 1.025 32 V CB -0.450 31.332 31.823 -0.068 0.000 0.656 32 V HN 0.224 nan 8.190 nan 0.000 0.451 33 K N -0.129 120.015 120.400 -0.428 0.000 2.218 33 K HA -0.218 4.102 4.320 0.000 0.000 0.205 33 K C 2.019 178.495 176.600 -0.208 0.000 1.046 33 K CA 1.986 58.017 56.287 -0.426 0.000 0.933 33 K CB -0.199 31.798 32.500 -0.839 0.000 0.728 33 K HN 0.539 nan 8.250 nan 0.000 0.454 34 T N 1.545 115.995 114.554 -0.173 0.000 2.698 34 T HA -0.057 4.293 4.350 0.000 0.000 0.260 34 T C 1.885 176.549 174.700 -0.060 0.000 1.044 34 T CA 1.445 63.489 62.100 -0.093 0.000 1.149 34 T CB -0.160 68.663 68.868 -0.074 0.000 0.864 34 T HN 0.174 nan 8.240 nan 0.000 0.419 35 I N 1.415 121.950 120.570 -0.058 0.000 2.118 35 I HA -0.267 3.903 4.170 0.000 0.000 0.241 35 I C 2.967 179.074 176.117 -0.016 0.000 1.070 35 I CA 1.712 62.991 61.300 -0.035 0.000 1.327 35 I CB -0.873 37.104 38.000 -0.038 0.000 1.034 35 I HN 0.349 nan 8.210 nan 0.000 0.405 36 T N 0.797 115.340 114.554 -0.017 0.000 2.737 36 T HA -0.202 4.148 4.350 0.000 0.000 0.269 36 T C 1.741 176.453 174.700 0.020 0.000 1.040 36 T CA 1.664 63.774 62.100 0.017 0.000 1.142 36 T CB -0.159 68.721 68.868 0.019 0.000 0.861 36 T HN 0.136 nan 8.240 nan 0.000 0.456 37 L N 0.132 121.354 121.223 -0.001 0.000 2.270 37 L HA 0.292 4.632 4.340 0.000 0.000 0.210 37 L C 2.548 179.424 176.870 0.010 0.000 1.104 37 L CA 1.310 56.154 54.840 0.007 0.000 0.804 37 L CB -0.252 41.806 42.059 -0.002 0.000 0.937 37 L HN 0.166 nan 8.230 nan 0.000 0.450 38 K N -0.371 120.032 120.400 0.004 0.000 2.525 38 K HA 0.156 4.476 4.320 0.000 0.000 0.192 38 K C 0.644 177.256 176.600 0.020 0.000 1.029 38 K CA 0.187 56.478 56.287 0.007 0.000 1.029 38 K CB 0.097 32.596 32.500 -0.002 0.000 0.814 38 K HN 0.275 nan 8.250 nan 0.000 0.503 44 T N 3.348 117.922 114.554 0.033 0.000 2.913 44 T HA 0.416 4.766 4.350 0.000 0.000 0.287 44 T C 0.165 174.902 174.700 0.062 0.000 1.008 44 T CA -0.046 62.076 62.100 0.037 0.000 1.067 44 T CB 0.260 69.140 68.868 0.019 0.000 0.996 44 T HN 0.188 nan 8.240 nan 0.000 0.513 45 D N 1.221 121.665 120.400 0.074 0.000 2.368 45 D HA 0.020 4.660 4.640 0.000 0.000 0.240 45 D C 0.839 177.224 176.300 0.142 0.000 1.169 45 D CA -0.553 53.518 54.000 0.118 0.000 0.906 45 D CB 0.701 41.580 40.800 0.132 0.000 1.187 45 D HN 0.398 nan 8.370 nan 0.000 0.435 46 F N 0.807 120.779 119.950 0.036 0.000 2.126 46 F HA -0.263 4.264 4.527 0.000 0.000 0.299 46 F C 2.269 178.076 175.800 0.012 0.000 1.096 46 F CA 1.722 59.733 58.000 0.019 0.000 1.255 46 F CB -0.477 38.530 39.000 0.011 0.000 0.997 46 F HN 0.576 nan 8.300 nan 0.000 0.479 47 H N 0.658 119.559 119.070 -0.283 0.000 2.353 47 H HA -0.160 4.397 4.556 0.000 0.000 0.298 47 H C 1.957 177.065 175.328 -0.367 0.000 1.103 47 H CA 1.872 57.637 56.048 -0.473 0.000 1.293 47 H CB 0.147 29.728 29.762 -0.302 0.000 1.372 47 H HN 0.161 nan 8.280 nan 0.000 0.501 48 K N 0.423 120.725 120.400 -0.164 0.000 2.057 48 K HA -0.042 4.278 4.320 0.000 0.000 0.206 48 K C 2.448 178.925 176.600 -0.205 0.000 1.050 48 K CA 0.877 57.068 56.287 -0.161 0.000 0.935 48 K CB -0.403 32.074 32.500 -0.039 0.000 0.715 48 K HN 0.213 nan 8.250 nan 0.000 0.439 49 S N 1.991 117.577 115.700 -0.189 0.000 2.359 49 S HA -0.183 4.287 4.470 0.000 0.000 0.223 49 S C 1.948 176.413 174.600 -0.225 0.000 1.039 49 S CA 1.321 59.427 58.200 -0.156 0.000 1.042 49 S CB -0.420 62.730 63.200 -0.083 0.000 0.915 49 S HN 0.171 nan 8.310 nan 0.000 0.439 50 L N 2.689 123.652 121.223 -0.433 0.000 1.970 50 L HA -0.071 4.269 4.340 0.000 0.000 0.212 50 L C 2.146 178.856 176.870 -0.266 0.000 1.071 50 L CA 1.724 56.323 54.840 -0.402 0.000 0.751 50 L CB -0.782 40.850 42.059 -0.712 0.000 0.889 50 L HN 0.529 nan 8.230 nan 0.000 0.432 51 I N -3.422 116.935 120.570 -0.354 0.000 2.361 51 I HA -0.263 3.907 4.170 0.000 0.000 0.251 51 I C 2.288 178.309 176.117 -0.161 0.000 1.133 51 I CA 1.414 62.556 61.300 -0.263 0.000 1.413 51 I CB -0.619 37.183 38.000 -0.329 0.000 1.073 51 I HN 0.265 nan 8.210 nan 0.000 0.424 52 L N 0.812 121.947 121.223 -0.147 0.000 1.988 52 L HA -0.137 4.203 4.340 0.000 0.000 0.207 52 L C 3.029 179.861 176.870 -0.063 0.000 1.071 52 L CA 1.583 56.369 54.840 -0.090 0.000 0.744 52 L CB -0.492 41.521 42.059 -0.078 0.000 0.893 52 L HN 0.135 nan 8.230 nan 0.000 0.433 53 R N -0.681 119.785 120.500 -0.057 0.000 2.091 53 R HA -0.144 4.196 4.340 0.000 0.000 0.238 53 R C 2.091 178.382 176.300 -0.014 0.000 1.136 53 R CA 1.236 57.325 56.100 -0.018 0.000 0.959 53 R CB -0.607 29.699 30.300 0.009 0.000 0.856 53 R HN 0.164 nan 8.270 nan 0.000 0.437 54 V N 0.869 120.762 119.914 -0.035 0.000 2.759 54 V HA -0.206 3.914 4.120 0.000 0.000 0.256 54 V C 2.196 178.235 176.094 -0.091 0.000 1.080 54 V CA 1.910 64.165 62.300 -0.075 0.000 1.101 54 V CB -0.354 31.417 31.823 -0.086 0.000 0.698 54 V HN 0.487 nan 8.190 nan 0.000 0.477 55 S N -0.525 115.135 115.700 -0.067 0.000 2.428 55 S HA -0.097 4.373 4.470 0.000 0.000 0.230 55 S C 1.695 176.286 174.600 -0.016 0.000 1.014 55 S CA 0.576 58.745 58.200 -0.052 0.000 0.957 55 S CB -0.271 62.902 63.200 -0.045 0.000 0.784 55 S HN 0.441 nan 8.310 nan 0.000 0.499 56 K N 0.598 121.001 120.400 0.005 0.000 2.551 56 K HA 0.256 4.576 4.320 0.000 0.000 0.192 56 K C 0.232 176.908 176.600 0.127 0.000 1.027 56 K CA 0.155 56.484 56.287 0.070 0.000 1.059 56 K CB -0.183 32.356 32.500 0.066 0.000 0.831 56 K HN 0.348 nan 8.250 nan 0.000 0.508 57 L N 0.304 121.515 121.223 -0.020 0.000 2.906 57 L HA 0.159 4.499 4.340 0.000 0.000 0.255 57 L C 0.215 176.834 176.870 -0.419 0.000 1.166 57 L CA 0.117 54.809 54.840 -0.247 0.000 0.977 57 L CB 0.129 42.011 42.059 -0.295 0.000 1.313 57 L HN -0.118 nan 8.230 nan 0.000 0.549 58 K N 1.373 121.684 120.400 -0.148 0.000 2.542 58 K HA -0.000 4.320 4.320 0.000 0.000 0.276 58 K C 0.137 176.643 176.600 -0.156 0.000 0.963 58 K CA 0.329 56.541 56.287 -0.125 0.000 0.975 58 K CB 0.127 32.627 32.500 0.001 0.000 0.901 58 K HN 0.246 nan 8.250 nan 0.000 0.506 62 L N -0.009 121.138 121.223 -0.127 0.000 2.349 62 L HA -0.013 4.327 4.340 0.000 0.000 0.220 62 L C 2.049 178.867 176.870 -0.087 0.000 1.130 62 L CA 1.791 56.561 54.840 -0.118 0.000 0.791 62 L CB -1.209 40.790 42.059 -0.100 0.000 0.918 62 L HN 0.590 nan 8.230 nan 0.000 0.444 63 K N 0.008 120.370 120.400 -0.064 0.000 2.026 63 K HA -0.171 4.149 4.320 0.000 0.000 0.208 63 K C 1.968 178.546 176.600 -0.036 0.000 1.048 63 K CA 1.691 57.953 56.287 -0.042 0.000 0.929 63 K CB -0.148 32.338 32.500 -0.023 0.000 0.713 63 K HN 0.326 nan 8.250 nan 0.000 0.439 64 L N 1.080 122.286 121.223 -0.029 0.000 1.988 64 L HA -0.106 4.234 4.340 0.000 0.000 0.207 64 L C 2.574 179.428 176.870 -0.028 0.000 1.071 64 L CA 2.059 56.895 54.840 -0.005 0.000 0.744 64 L CB -0.981 41.100 42.059 0.036 0.000 0.893 64 L HN 0.280 nan 8.230 nan 0.000 0.433 65 A N -0.535 122.241 122.820 -0.073 0.000 1.903 65 A HA -0.349 3.971 4.320 0.000 0.000 0.219 65 A C 2.437 179.988 177.584 -0.056 0.000 1.191 65 A CA 2.476 54.462 52.037 -0.084 0.000 0.638 65 A CB -0.710 18.196 19.000 -0.156 0.000 0.823 65 A HN 0.414 nan 8.150 nan 0.000 0.451 66 K N -0.592 119.767 120.400 -0.068 0.000 2.097 66 K HA -0.194 4.126 4.320 0.000 0.000 0.206 66 K C 2.015 178.568 176.600 -0.079 0.000 1.049 66 K CA 1.717 57.960 56.287 -0.074 0.000 0.933 66 K CB -0.161 32.293 32.500 -0.077 0.000 0.717 66 K HN 0.639 nan 8.250 nan 0.000 0.442 67 E N -0.259 119.908 120.200 -0.055 0.000 2.047 67 E HA -0.149 4.201 4.350 0.000 0.000 0.191 67 E C 1.864 178.449 176.600 -0.025 0.000 0.987 67 E CA 1.406 57.778 56.400 -0.047 0.000 0.799 67 E CB 0.189 29.876 29.700 -0.022 0.000 0.752 67 E HN 0.102 nan 8.360 nan 0.000 0.449 68 V N 0.232 120.149 119.914 0.005 0.000 2.427 68 V HA -0.282 3.838 4.120 0.000 0.000 0.248 68 V C 2.294 178.435 176.094 0.079 0.000 1.051 68 V CA 1.330 63.656 62.300 0.043 0.000 1.048 68 V CB -0.359 31.499 31.823 0.058 0.000 0.666 68 V HN 0.488 nan 8.190 nan 0.000 0.456 69 C N 0.004 119.344 119.300 0.065 0.000 2.446 69 C HA -0.051 4.409 4.460 0.000 0.000 0.279 69 C C 2.214 177.271 174.990 0.113 0.000 1.366 69 C CA 0.562 59.662 59.018 0.136 0.000 1.763 69 C CB -0.957 26.840 27.740 0.095 0.000 1.929 69 C HN 0.599 nan 8.230 nan 0.000 0.509 70 E N 0.523 120.654 120.200 -0.116 0.000 2.444 70 E HA 0.007 4.357 4.350 0.000 0.000 0.191 70 E C 1.298 177.800 176.600 -0.164 0.000 1.041 70 E CA 0.304 56.423 56.400 -0.468 0.000 0.883 70 E CB 0.091 29.272 29.700 -0.865 0.000 1.024 70 E HN 0.757 nan 8.360 nan 0.000 0.470 71 S N -0.489 115.251 115.700 0.066 0.000 2.701 71 S HA 0.205 4.675 4.470 0.000 0.000 0.242 71 S C 0.590 175.295 174.600 0.176 0.000 1.025 71 S CA -0.522 57.742 58.200 0.108 0.000 1.016 71 S CB 0.003 63.230 63.200 0.045 0.000 0.977 71 S HN 0.030 nan 8.310 nan 0.000 0.546 72 L N 3.136 124.537 121.223 0.297 0.000 2.483 72 L HA 0.330 4.670 4.340 0.000 0.000 0.276 72 L C -2.130 174.782 176.870 0.070 0.000 1.213 72 L CA -1.510 53.421 54.840 0.153 0.000 0.843 72 L CB -0.147 41.975 42.059 0.105 0.000 1.107 72 L HN 0.114 nan 8.230 nan 0.000 0.487 73 P HA 0.258 nan 4.420 nan 0.000 0.291 73 P C -0.954 176.209 177.300 -0.228 0.000 1.340 73 P CA -0.609 62.424 63.100 -0.111 0.000 0.799 73 P CB 1.053 32.671 31.700 -0.137 0.000 0.917 74 L N 4.564 125.699 121.223 -0.145 0.000 2.426 74 L HA 0.217 4.558 4.340 0.000 0.000 0.271 74 L C 1.116 177.910 176.870 -0.126 0.000 1.169 74 L CA -0.002 54.741 54.840 -0.162 0.000 0.836 74 L CB -0.688 41.346 42.059 -0.042 0.000 1.112 74 L HN 0.262 nan 8.230 nan 0.000 0.465 75 F N 0.896 120.787 119.950 -0.098 0.000 2.545 75 F HA 0.055 4.582 4.527 0.000 0.000 0.348 75 F C 1.051 176.843 175.800 -0.013 0.000 1.163 75 F CA -0.093 57.900 58.000 -0.012 0.000 1.331 75 F CB 0.206 39.239 39.000 0.055 0.000 1.138 75 F HN 0.449 nan 8.300 nan 0.000 0.602 76 E N 1.014 121.375 120.200 0.269 0.000 2.465 76 E HA 0.307 4.657 4.350 0.000 0.000 0.260 76 E C 0.593 177.256 176.600 0.105 0.000 0.980 76 E CA 0.895 57.383 56.400 0.146 0.000 0.927 76 E CB -0.158 29.626 29.700 0.139 0.000 0.934 76 E HN 0.765 nan 8.360 nan 0.000 0.459 77 G N 2.428 111.260 108.800 0.052 0.000 2.351 77 G HA2 -0.170 3.790 3.960 0.000 0.000 0.297 77 G HA3 -0.170 3.790 3.960 0.000 0.000 0.297 77 G C 0.759 175.643 174.900 -0.027 0.000 1.054 77 G CA 0.367 45.478 45.100 0.018 0.000 1.123 77 G HN 0.629 nan 8.290 nan 0.000 0.512 78 A N -0.353 122.443 122.820 -0.039 0.000 1.943 78 A HA 0.435 4.755 4.320 0.000 0.000 0.213 78 A C 2.287 179.818 177.584 -0.088 0.000 1.181 78 A CA 1.775 53.743 52.037 -0.115 0.000 0.653 78 A CB -0.106 18.828 19.000 -0.111 0.000 0.833 78 A HN 1.290 nan 8.150 nan 0.000 0.451 79 L N -0.092 121.113 121.223 -0.029 0.000 2.093 79 L HA -0.071 4.269 4.340 0.000 0.000 0.208 79 L C 2.027 178.888 176.870 -0.016 0.000 1.085 79 L CA 1.922 56.758 54.840 -0.006 0.000 0.755 79 L CB -0.462 41.607 42.059 0.017 0.000 0.904 79 L HN 0.309 nan 8.230 nan 0.000 0.435 80 E N -0.480 119.709 120.200 -0.019 0.000 2.204 80 E HA -0.185 4.165 4.350 0.000 0.000 0.194 80 E C 2.242 178.830 176.600 -0.021 0.000 0.989 80 E CA 0.967 57.358 56.400 -0.015 0.000 0.824 80 E CB -0.194 29.501 29.700 -0.008 0.000 0.756 80 E HN 0.526 nan 8.360 nan 0.000 0.477 81 L N 0.199 121.399 121.223 -0.039 0.000 2.023 81 L HA -0.135 4.205 4.340 0.000 0.000 0.205 81 L C 2.333 179.200 176.870 -0.005 0.000 1.073 81 L CA 0.761 55.580 54.840 -0.034 0.000 0.745 81 L CB -0.170 41.845 42.059 -0.075 0.000 0.900 81 L HN -0.032 nan 8.230 nan 0.000 0.435 82 V N -0.711 119.199 119.914 -0.007 0.000 2.287 82 V HA -0.324 3.796 4.120 0.000 0.000 0.248 82 V C 2.748 178.861 176.094 0.032 0.000 1.053 82 V CA 2.019 64.346 62.300 0.045 0.000 1.027 82 V CB -0.878 30.968 31.823 0.037 0.000 0.646 82 V HN 0.594 nan 8.190 nan 0.000 0.447 83 S N 0.364 116.071 115.700 0.011 0.000 2.374 83 S HA -0.253 4.217 4.470 0.000 0.000 0.227 83 S C 2.104 176.709 174.600 0.009 0.000 1.037 83 S CA 1.933 60.134 58.200 0.002 0.000 1.024 83 S CB -0.433 62.758 63.200 -0.015 0.000 0.861 83 S HN 0.640 nan 8.310 nan 0.000 0.456 84 A N 1.270 124.090 122.820 0.001 0.000 1.902 84 A HA 0.065 4.385 4.320 0.000 0.000 0.217 84 A C 2.294 179.883 177.584 0.008 0.000 1.181 84 A CA 1.531 53.568 52.037 0.000 0.000 0.623 84 A CB -0.812 18.179 19.000 -0.015 0.000 0.818 84 A HN 0.593 nan 8.150 nan 0.000 0.443 85 L N -0.758 120.451 121.223 -0.024 0.000 2.046 85 L HA -0.196 4.144 4.340 0.000 0.000 0.208 85 L C 2.623 179.580 176.870 0.144 0.000 1.077 85 L CA 1.663 56.474 54.840 -0.049 0.000 0.747 85 L CB -0.407 41.544 42.059 -0.180 0.000 0.896 85 L HN 0.340 nan 8.230 nan 0.000 0.432 86 K N -0.262 120.199 120.400 0.101 0.000 2.063 86 K HA -0.177 4.143 4.320 0.000 0.000 0.208 86 K C 2.036 178.692 176.600 0.092 0.000 1.048 86 K CA 1.234 57.584 56.287 0.106 0.000 0.928 86 K CB -0.110 32.431 32.500 0.068 0.000 0.713 86 K HN 0.261 nan 8.250 nan 0.000 0.442 87 E N 0.990 121.231 120.200 0.069 0.000 2.118 87 E HA -0.174 4.176 4.350 0.000 0.000 0.195 87 E C 0.874 177.518 176.600 0.073 0.000 0.992 87 E CA 1.273 57.705 56.400 0.054 0.000 0.804 87 E CB -0.071 29.652 29.700 0.038 0.000 0.741 87 E HN 0.278 nan 8.360 nan 0.000 0.458 88 K N 1.020 121.496 120.400 0.126 0.000 2.684 88 K HA 0.102 4.422 4.320 0.000 0.000 0.215 88 K C -0.275 176.396 176.600 0.120 0.000 1.073 88 K CA -0.217 56.157 56.287 0.144 0.000 1.197 88 K CB -0.499 32.132 32.500 0.218 0.000 0.955 88 K HN 0.144 nan 8.250 nan 0.000 0.473 89 N N 1.099 119.846 118.700 0.079 0.000 2.696 89 N HA -0.235 4.505 4.740 0.000 0.000 0.256 89 N C -1.575 173.914 175.510 -0.034 0.000 1.031 89 N CA 0.230 53.288 53.050 0.012 0.000 0.730 89 N CB -0.516 37.941 38.487 -0.049 0.000 0.894 89 N HN 0.243 nan 8.380 nan 0.000 0.544 90 Y N 0.342 120.643 120.300 0.002 0.000 2.364 90 Y HA 0.380 4.930 4.550 0.000 0.000 0.340 90 Y C 0.269 176.175 175.900 0.010 0.000 0.975 90 Y CA -0.718 57.380 58.100 -0.003 0.000 1.089 90 Y CB 1.352 39.806 38.460 -0.010 0.000 1.192 90 Y HN -0.001 nan 8.280 nan 0.000 0.454 91 K N 2.589 123.089 120.400 0.167 0.000 2.285 91 K HA 0.462 4.782 4.320 0.000 0.000 0.286 91 K C -1.443 175.242 176.600 0.142 0.000 1.072 91 K CA -0.197 56.164 56.287 0.124 0.000 0.913 91 K CB 0.468 33.017 32.500 0.083 0.000 1.067 91 K HN 0.408 nan 8.250 nan 0.000 0.479 92 V N 5.356 125.349 119.914 0.132 0.000 2.347 92 V HA 0.445 4.565 4.120 0.000 0.000 0.280 92 V C -0.303 175.868 176.094 0.128 0.000 1.021 92 V CA -0.871 61.502 62.300 0.121 0.000 0.847 92 V CB 1.289 33.204 31.823 0.153 0.000 0.990 92 V HN 0.430 nan 8.190 nan 0.000 0.444 93 V N 3.472 123.438 119.914 0.087 0.000 3.074 93 V HA 0.579 4.699 4.120 0.000 0.000 0.314 93 V C -0.375 175.759 176.094 0.066 0.000 1.117 93 V CA -0.685 61.682 62.300 0.111 0.000 1.014 93 V CB 2.332 34.246 31.823 0.150 0.000 1.057 93 V HN 0.954 nan 8.190 nan 0.000 0.438 94 C N 3.139 122.537 119.300 0.163 0.000 2.498 94 C HA 0.827 5.287 4.460 0.000 0.000 0.316 94 C C -1.199 174.036 174.990 0.409 0.000 1.209 94 C CA -0.462 58.679 59.018 0.206 0.000 1.518 94 C CB 0.316 28.208 27.740 0.252 0.000 2.147 94 C HN 0.616 nan 8.230 nan 0.000 0.483 95 F N 3.120 123.218 119.950 0.245 0.000 2.507 95 F HA 0.818 5.345 4.527 0.000 0.000 0.327 95 F C 0.484 176.388 175.800 0.174 0.000 1.068 95 F CA -0.787 57.342 58.000 0.214 0.000 0.965 95 F CB 1.880 40.982 39.000 0.171 0.000 1.192 95 F HN 0.662 nan 8.300 nan 0.000 0.476 96 S N -0.338 115.552 115.700 0.316 0.000 2.579 96 S HA 0.467 4.937 4.470 0.000 0.000 0.290 96 S C 0.236 174.877 174.600 0.067 0.000 1.123 96 S CA -0.092 58.215 58.200 0.179 0.000 0.894 96 S CB 1.070 64.355 63.200 0.141 0.000 1.095 96 S HN 0.927 nan 8.310 nan 0.000 0.450 97 G N 2.507 111.341 108.800 0.057 0.000 2.848 97 G HA2 0.364 4.324 3.960 0.000 0.000 0.208 97 G HA3 0.364 4.324 3.960 0.000 0.000 0.208 97 G C 0.812 175.609 174.900 -0.172 0.000 1.152 97 G CA 0.405 45.560 45.100 0.092 0.000 0.789 97 G HN 0.952 nan 8.290 nan 0.000 0.531 98 G N 0.033 108.661 108.800 -0.286 0.000 2.679 98 G HA2 0.460 4.420 3.960 0.000 0.000 0.202 98 G HA3 0.460 4.420 3.960 0.000 0.000 0.202 98 G C -0.582 173.669 174.900 -1.082 0.000 1.566 98 G CA -0.501 44.144 45.100 -0.759 0.000 1.074 98 G HN 0.103 nan 8.290 nan 0.000 0.564 99 F N -1.502 118.440 119.950 -0.014 0.000 2.588 99 F HA 0.378 4.905 4.527 0.000 0.000 0.314 99 F C 0.662 176.393 175.800 -0.114 0.000 1.069 99 F CA -1.077 56.891 58.000 -0.053 0.000 0.931 99 F CB 1.780 40.763 39.000 -0.029 0.000 1.260 99 F HN 0.277 nan 8.300 nan 0.000 0.465 100 D N 0.539 120.980 120.400 0.068 0.000 2.149 100 D HA -0.144 4.496 4.640 0.000 0.000 0.198 100 D C 2.243 178.536 176.300 -0.012 0.000 0.990 100 D CA 1.259 55.239 54.000 -0.034 0.000 0.839 100 D CB -0.048 40.721 40.800 -0.051 0.000 0.948 100 D HN 0.413 nan 8.370 nan 0.000 0.460 101 L N 0.747 121.994 121.223 0.040 0.000 2.089 101 L HA -0.221 4.119 4.340 0.000 0.000 0.213 101 L C 2.015 178.906 176.870 0.034 0.000 1.079 101 L CA 1.832 56.684 54.840 0.020 0.000 0.758 101 L CB -0.657 41.410 42.059 0.013 0.000 0.891 101 L HN 0.009 nan 8.230 nan 0.000 0.433 102 A N -1.768 121.097 122.820 0.075 0.000 1.896 102 A HA -0.062 4.258 4.320 0.000 0.000 0.213 102 A C 2.245 179.852 177.584 0.038 0.000 1.306 102 A CA 1.509 53.628 52.037 0.137 0.000 0.626 102 A CB -1.305 17.834 19.000 0.232 0.000 0.994 102 A HN 0.509 nan 8.150 nan 0.000 0.475 103 T N -0.857 113.504 114.554 -0.322 0.000 2.760 103 T HA -0.251 4.099 4.350 0.000 0.000 0.269 103 T C 1.527 176.168 174.700 -0.097 0.000 1.047 103 T CA 2.127 64.004 62.100 -0.372 0.000 1.139 103 T CB -0.742 67.870 68.868 -0.426 0.000 0.855 103 T HN 0.371 nan 8.240 nan 0.000 0.471 104 N N 0.753 119.407 118.700 -0.077 0.000 2.142 104 N HA -0.027 4.713 4.740 0.000 0.000 0.186 104 N C 1.669 177.146 175.510 -0.055 0.000 1.023 104 N CA 1.408 54.418 53.050 -0.066 0.000 0.852 104 N CB -0.666 37.783 38.487 -0.063 0.000 0.998 104 N HN 0.701 nan 8.380 nan 0.000 0.424 105 H N -0.545 118.424 119.070 -0.168 0.000 2.290 105 H HA -0.119 4.437 4.556 0.000 0.000 0.298 105 H C 1.304 176.438 175.328 -0.322 0.000 1.087 105 H CA 1.908 57.784 56.048 -0.286 0.000 1.291 105 H CB -0.376 29.125 29.762 -0.435 0.000 1.369 105 H HN 0.282 nan 8.280 nan 0.000 0.492 106 Y N 0.280 120.583 120.300 0.006 0.000 2.352 106 Y HA -0.080 4.470 4.550 0.000 0.000 0.292 106 Y C 2.884 178.753 175.900 -0.052 0.000 1.136 106 Y CA 1.255 59.352 58.100 -0.006 0.000 1.227 106 Y CB -0.292 38.301 38.460 0.223 0.000 0.991 106 Y HN 0.208 nan 8.280 nan 0.000 0.545 107 R N 0.612 121.134 120.500 0.038 0.000 2.075 107 R HA -0.159 4.181 4.340 0.000 0.000 0.232 107 R C 1.224 177.469 176.300 -0.092 0.000 1.126 107 R CA 1.979 58.078 56.100 -0.001 0.000 0.963 107 R CB -0.199 30.083 30.300 -0.030 0.000 0.858 107 R HN 0.278 nan 8.270 nan 0.000 0.435 108 D N 0.743 121.035 120.400 -0.179 0.000 2.123 108 D HA -0.146 4.494 4.640 0.000 0.000 0.200 108 D C 1.904 177.959 176.300 -0.408 0.000 0.976 108 D CA 0.706 54.539 54.000 -0.278 0.000 0.831 108 D CB -0.199 40.450 40.800 -0.252 0.000 0.974 108 D HN 0.180 nan 8.370 nan 0.000 0.469 109 L N 0.301 121.317 121.223 -0.346 0.000 2.141 109 L HA -0.075 4.265 4.340 0.000 0.000 0.209 109 L C 1.768 178.594 176.870 -0.073 0.000 1.094 109 L CA 1.155 55.838 54.840 -0.261 0.000 0.763 109 L CB -0.139 41.746 42.059 -0.290 0.000 0.908 109 L HN -0.057 nan 8.230 nan 0.000 0.437 110 L N -1.163 120.053 121.223 -0.013 0.000 2.607 110 L HA 0.140 4.480 4.340 0.000 0.000 0.228 110 L C 0.164 177.154 176.870 0.200 0.000 1.123 110 L CA 0.295 55.206 54.840 0.118 0.000 0.890 110 L CB -0.822 41.295 42.059 0.097 0.000 1.103 110 L HN 0.395 nan 8.230 nan 0.000 0.468 111 H N -2.102 116.970 119.070 0.003 0.000 2.756 111 H HA -0.174 4.382 4.556 0.000 0.000 0.315 111 H C -0.140 175.206 175.328 0.030 0.000 1.210 111 H CA -0.035 56.019 56.048 0.009 0.000 1.150 111 H CB -1.692 28.076 29.762 0.009 0.000 1.463 111 H HN -0.026 nan 8.280 nan 0.000 0.427 112 L N 0.737 122.013 121.223 0.089 0.000 2.439 112 L HA 0.135 4.475 4.340 0.000 0.000 0.261 112 L C 1.650 178.567 176.870 0.079 0.000 1.153 112 L CA 0.093 54.992 54.840 0.099 0.000 0.808 112 L CB 0.703 42.820 42.059 0.097 0.000 1.126 112 L HN 0.289 nan 8.230 nan 0.000 0.460 113 D N 0.970 121.428 120.400 0.097 0.000 2.234 113 D HA 0.174 4.814 4.640 0.000 0.000 0.205 113 D C 0.253 176.597 176.300 0.073 0.000 0.962 113 D CA 0.954 55.007 54.000 0.088 0.000 0.855 113 D CB 0.596 41.460 40.800 0.107 0.000 0.951 113 D HN 0.515 nan 8.370 nan 0.000 0.500 114 A N -0.455 122.414 122.820 0.082 0.000 2.567 114 A HA 0.664 4.984 4.320 0.000 0.000 0.291 114 A C -1.810 175.793 177.584 0.031 0.000 1.048 114 A CA -0.187 51.857 52.037 0.012 0.000 0.661 114 A CB 1.302 20.357 19.000 0.091 0.000 1.288 114 A HN 0.069 nan 8.150 nan 0.000 0.424 115 A N 0.260 122.983 122.820 -0.161 0.000 2.427 115 A HA 0.803 5.123 4.320 0.000 0.000 0.298 115 A C -1.628 175.802 177.584 -0.257 0.000 1.036 115 A CA -0.325 51.691 52.037 -0.035 0.000 0.701 115 A CB 0.688 19.656 19.000 -0.054 0.000 1.250 115 A HN 1.129 nan 8.150 nan 0.000 0.412 116 F N 2.099 122.157 119.950 0.180 0.000 2.460 116 F HA 0.646 5.173 4.527 0.000 0.000 0.341 116 F C 0.835 176.625 175.800 -0.017 0.000 1.130 116 F CA 0.256 58.298 58.000 0.070 0.000 0.962 116 F CB 2.444 41.563 39.000 0.198 0.000 1.171 116 F HN 0.787 nan 8.300 nan 0.000 0.436 117 S N 1.786 117.447 115.700 -0.066 0.000 3.070 117 S HA 0.567 5.037 4.470 0.000 0.000 0.320 117 S C -1.255 173.288 174.600 -0.095 0.000 1.215 117 S CA -1.183 56.984 58.200 -0.054 0.000 0.956 117 S CB 1.499 64.639 63.200 -0.100 0.000 1.337 117 S HN 0.369 nan 8.310 nan 0.000 0.639 118 N N 0.557 119.239 118.700 -0.029 0.000 2.483 118 N HA 0.620 5.360 4.740 0.000 0.000 0.285 118 N C -1.240 174.366 175.510 0.161 0.000 1.210 118 N CA -0.258 52.838 53.050 0.076 0.000 0.931 118 N CB 1.531 40.090 38.487 0.120 0.000 1.220 118 N HN 0.678 nan 8.380 nan 0.000 0.542 119 T N 0.982 115.626 114.554 0.149 0.000 2.792 119 T HA 0.413 4.763 4.350 0.000 0.000 0.280 119 T C 0.269 174.999 174.700 0.050 0.000 0.990 119 T CA -0.560 61.599 62.100 0.098 0.000 0.960 119 T CB 0.787 69.680 68.868 0.041 0.000 0.939 119 T HN 0.163 nan 8.240 nan 0.000 0.439 120 L N 3.904 125.094 121.223 -0.055 0.000 2.315 120 L HA 0.413 4.753 4.340 0.000 0.000 0.283 120 L C 0.324 177.113 176.870 -0.136 0.000 1.089 120 L CA -0.565 54.151 54.840 -0.207 0.000 0.833 120 L CB 0.275 42.083 42.059 -0.418 0.000 1.170 120 L HN 0.519 nan 8.230 nan 0.000 0.442 121 I N 3.856 124.360 120.570 -0.111 0.000 2.556 121 I HA 0.082 4.252 4.170 0.000 0.000 0.284 121 I C 0.133 176.189 176.117 -0.102 0.000 1.114 121 I CA -0.146 61.104 61.300 -0.084 0.000 1.418 121 I CB 1.046 39.010 38.000 -0.060 0.000 1.394 121 I HN 0.266 nan 8.210 nan 0.000 0.552 122 V N 5.810 125.674 119.914 -0.083 0.000 2.617 122 V HA 0.374 4.494 4.120 0.000 0.000 0.298 122 V C -0.202 175.852 176.094 -0.066 0.000 1.048 122 V CA -0.428 61.821 62.300 -0.086 0.000 0.964 122 V CB 1.728 33.506 31.823 -0.076 0.000 1.004 122 V HN 0.705 nan 8.190 nan 0.000 0.466 123 E N 2.918 123.078 120.200 -0.068 0.000 2.317 123 E HA 0.357 4.707 4.350 0.000 0.000 0.270 123 E C -0.460 176.112 176.600 -0.047 0.000 0.899 123 E CA -0.431 55.938 56.400 -0.051 0.000 0.814 123 E CB 0.587 30.257 29.700 -0.050 0.000 1.296 123 E HN 0.599 nan 8.360 nan 0.000 0.404 124 N N 4.503 123.182 118.700 -0.036 0.000 2.714 124 N HA -0.224 4.516 4.740 0.000 0.000 0.253 124 N C -0.667 174.821 175.510 -0.036 0.000 1.024 124 N CA 1.382 54.414 53.050 -0.030 0.000 0.726 124 N CB -0.663 37.810 38.487 -0.023 0.000 0.908 124 N HN 0.861 nan 8.380 nan 0.000 0.542 125 D N -2.606 117.768 120.400 -0.043 0.000 3.059 125 D HA -0.204 4.436 4.640 0.000 0.000 0.220 125 D C -0.199 176.061 176.300 -0.067 0.000 1.169 125 D CA 1.683 55.654 54.000 -0.049 0.000 0.902 125 D CB -0.952 39.827 40.800 -0.036 0.000 1.116 125 D HN 0.810 nan 8.370 nan 0.000 0.417 126 A N -0.641 122.131 122.820 -0.081 0.000 2.515 126 A HA 0.646 4.966 4.320 0.000 0.000 0.298 126 A C -0.650 176.845 177.584 -0.148 0.000 1.059 126 A CA -0.701 51.265 52.037 -0.118 0.000 0.698 126 A CB 1.108 20.050 19.000 -0.098 0.000 1.289 126 A HN 0.057 nan 8.150 nan 0.000 0.404 127 L N 2.140 123.233 121.223 -0.217 0.000 2.540 127 L HA 0.058 4.398 4.340 0.000 0.000 0.276 127 L C 1.901 178.655 176.870 -0.193 0.000 1.212 127 L CA 0.362 55.062 54.840 -0.234 0.000 0.893 127 L CB -0.165 41.694 42.059 -0.332 0.000 1.138 127 L HN 0.901 nan 8.230 nan 0.000 0.491 128 N N 2.287 120.895 118.700 -0.153 0.000 2.300 128 N HA -0.082 4.658 4.740 0.000 0.000 0.179 128 N C 1.245 176.686 175.510 -0.115 0.000 1.016 128 N CA 1.112 54.095 53.050 -0.112 0.000 0.876 128 N CB 0.399 38.832 38.487 -0.089 0.000 0.979 128 N HN 0.833 nan 8.380 nan 0.000 0.432 129 G N -0.134 108.576 108.800 -0.151 0.000 2.176 129 G HA2 -0.197 3.763 3.960 0.000 0.000 0.232 129 G HA3 -0.197 3.763 3.960 0.000 0.000 0.232 129 G C -0.395 174.435 174.900 -0.118 0.000 0.986 129 G CA 0.210 45.227 45.100 -0.138 0.000 0.643 129 G HN 0.287 nan 8.290 nan 0.000 0.522 130 L N 0.059 121.215 121.223 -0.112 0.000 2.352 130 L HA 0.939 5.279 4.340 0.000 0.000 0.269 130 L C 0.201 177.016 176.870 -0.092 0.000 1.034 130 L CA -1.085 53.701 54.840 -0.091 0.000 0.806 130 L CB 1.900 43.920 42.059 -0.066 0.000 1.244 130 L HN 0.486 nan 8.230 nan 0.000 0.447 131 V N 1.082 120.956 119.914 -0.068 0.000 2.851 131 V HA 0.770 4.890 4.120 0.000 0.000 0.307 131 V C -0.900 175.188 176.094 -0.010 0.000 1.129 131 V CA 0.064 62.349 62.300 -0.025 0.000 0.932 131 V CB 2.270 34.107 31.823 0.023 0.000 1.024 131 V HN 0.903 nan 8.190 nan 0.000 0.426 132 T N 3.458 118.032 114.554 0.034 0.000 2.812 132 T HA 0.986 5.336 4.350 0.000 0.000 0.294 132 T C -0.233 174.528 174.700 0.102 0.000 1.159 132 T CA 0.422 62.556 62.100 0.057 0.000 1.008 132 T CB 1.546 70.449 68.868 0.058 0.000 1.289 132 T HN 2.327 nan 8.240 nan 0.000 0.514 133 G N 0.268 109.158 108.800 0.150 0.000 2.340 133 G HA2 0.188 4.148 3.960 0.000 0.000 0.282 133 G HA3 0.188 4.148 3.960 0.000 0.000 0.282 133 G C -1.027 174.074 174.900 0.334 0.000 1.312 133 G CA -0.746 44.495 45.100 0.235 0.000 0.942 133 G HN 0.993 nan 8.290 nan 0.000 0.495 138 S N -0.362 115.517 115.700 0.299 0.000 2.592 138 S HA 0.437 4.907 4.470 0.000 0.000 0.271 138 S C -0.126 174.427 174.600 -0.078 0.000 1.326 138 S CA 0.154 58.261 58.200 -0.154 0.000 1.024 138 S CB 0.730 63.730 63.200 -0.332 0.000 0.921 138 S HN 0.916 nan 8.310 nan 0.000 0.527 139 H N -0.434 118.638 119.070 0.002 0.000 3.882 139 H HA -0.149 4.407 4.556 0.000 0.000 0.165 139 H C 1.463 176.811 175.328 0.033 0.000 0.896 139 H CA 0.771 56.831 56.048 0.021 0.000 1.243 139 H CB -2.328 27.449 29.762 0.026 0.000 0.958 139 H HN 0.593 nan 8.280 nan 0.000 0.400 140 S N 0.144 115.940 115.700 0.159 0.000 2.400 140 S HA -0.125 4.345 4.470 0.000 0.000 0.232 140 S C 1.950 176.533 174.600 -0.029 0.000 1.025 140 S CA 1.541 59.803 58.200 0.103 0.000 0.993 140 S CB 0.072 63.371 63.200 0.166 0.000 0.808 140 S HN 0.549 nan 8.310 nan 0.000 0.478 141 K N 0.468 120.864 120.400 -0.006 0.000 2.103 141 K HA 0.024 4.344 4.320 0.000 0.000 0.204 141 K C 2.396 179.049 176.600 0.089 0.000 1.052 141 K CA 0.993 57.261 56.287 -0.032 0.000 0.945 141 K CB -0.427 32.181 32.500 0.179 0.000 0.722 141 K HN 0.388 nan 8.250 nan 0.000 0.443 142 G N 1.783 110.669 108.800 0.143 0.000 2.422 142 G HA2 -0.191 3.769 3.960 0.000 0.000 0.218 142 G HA3 -0.191 3.769 3.960 0.000 0.000 0.218 142 G C 0.552 175.547 174.900 0.158 0.000 1.146 142 G CA 0.462 45.705 45.100 0.238 0.000 0.769 142 G HN 0.281 nan 8.290 nan 0.000 0.547 146 L N 0.049 121.219 121.223 -0.088 0.000 2.056 146 L HA 0.048 4.388 4.340 0.000 0.000 0.207 146 L C 2.396 179.200 176.870 -0.109 0.000 1.078 146 L CA 2.088 56.818 54.840 -0.183 0.000 0.749 146 L CB -0.821 41.076 42.059 -0.269 0.000 0.901 146 L HN 0.160 nan 8.230 nan 0.000 0.433 147 V N -0.996 118.856 119.914 -0.104 0.000 2.358 147 V HA -0.258 3.862 4.120 0.000 0.000 0.246 147 V C 2.409 178.462 176.094 -0.068 0.000 1.047 147 V CA 1.170 63.411 62.300 -0.099 0.000 1.035 147 V CB -0.358 31.379 31.823 -0.143 0.000 0.658 147 V HN 0.263 nan 8.190 nan 0.000 0.452 148 L N -0.482 120.714 121.223 -0.046 0.000 2.056 148 L HA -0.157 4.184 4.340 0.000 0.000 0.207 148 L C 2.529 179.407 176.870 0.012 0.000 1.078 148 L CA 1.774 56.617 54.840 0.004 0.000 0.749 148 L CB -0.799 41.305 42.059 0.075 0.000 0.901 148 L HN 0.351 nan 8.230 nan 0.000 0.433 149 Q N -1.176 118.625 119.800 0.002 0.000 2.170 149 Q HA -0.226 4.114 4.340 0.000 0.000 0.203 149 Q C 2.294 178.283 176.000 -0.019 0.000 0.976 149 Q CA 1.396 57.195 55.803 -0.007 0.000 0.858 149 Q CB -0.173 28.556 28.738 -0.016 0.000 0.907 149 Q HN 0.411 nan 8.270 nan 0.000 0.433 150 R N 0.606 121.088 120.500 -0.030 0.000 2.055 150 R HA -0.138 4.202 4.340 0.000 0.000 0.228 150 R C 2.291 178.581 176.300 -0.016 0.000 1.143 150 R CA 0.959 57.042 56.100 -0.029 0.000 0.945 150 R CB -0.300 29.976 30.300 -0.040 0.000 0.841 150 R HN 0.234 nan 8.270 nan 0.000 0.429 151 L N 1.252 122.469 121.223 -0.010 0.000 2.012 151 L HA -0.147 4.193 4.340 0.000 0.000 0.210 151 L C 1.907 178.785 176.870 0.013 0.000 1.073 151 L CA 1.817 56.660 54.840 0.005 0.000 0.748 151 L CB -0.331 41.738 42.059 0.017 0.000 0.891 151 L HN 0.271 nan 8.230 nan 0.000 0.431 152 L N -0.615 120.618 121.223 0.017 0.000 2.492 152 L HA 0.036 4.376 4.340 0.000 0.000 0.223 152 L C 0.702 177.573 176.870 0.002 0.000 1.132 152 L CA 0.553 55.404 54.840 0.018 0.000 0.850 152 L CB -0.609 41.467 42.059 0.028 0.000 0.966 152 L HN 0.538 nan 8.230 nan 0.000 0.454 153 N N 1.054 119.751 118.700 -0.006 0.000 2.726 153 N HA -0.203 4.537 4.740 0.000 0.000 0.253 153 N C -0.912 174.585 175.510 -0.022 0.000 1.059 153 N CA 0.400 53.441 53.050 -0.015 0.000 0.701 153 N CB -1.083 37.395 38.487 -0.014 0.000 0.899 153 N HN 0.337 nan 8.380 nan 0.000 0.548 154 I N 0.758 121.315 120.570 -0.021 0.000 2.468 154 I HA 0.250 4.420 4.170 0.000 0.000 0.285 154 I C 0.709 176.809 176.117 -0.028 0.000 1.039 154 I CA -0.917 60.364 61.300 -0.031 0.000 1.074 154 I CB 1.736 39.719 38.000 -0.028 0.000 1.228 154 I HN 0.354 nan 8.210 nan 0.000 0.436 155 S N 4.852 120.529 115.700 -0.038 0.000 2.587 155 S HA 0.093 4.564 4.470 0.000 0.000 0.260 155 S C 1.108 175.697 174.600 -0.020 0.000 1.353 155 S CA -0.379 57.801 58.200 -0.033 0.000 0.995 155 S CB 1.336 64.505 63.200 -0.050 0.000 0.912 155 S HN 0.813 nan 8.310 nan 0.000 0.568 156 K N 0.326 120.726 120.400 -0.001 0.000 2.097 156 K HA -0.117 4.203 4.320 0.000 0.000 0.206 156 K C 1.805 178.410 176.600 0.009 0.000 1.049 156 K CA 1.694 58.002 56.287 0.036 0.000 0.933 156 K CB -0.903 31.637 32.500 0.066 0.000 0.717 156 K HN 0.776 nan 8.250 nan 0.000 0.442 157 T N 1.271 115.781 114.554 -0.073 0.000 2.881 157 T HA -0.053 4.297 4.350 0.000 0.000 0.270 157 T C 1.040 175.631 174.700 -0.182 0.000 1.068 157 T CA 1.107 63.064 62.100 -0.238 0.000 1.131 157 T CB -0.108 68.595 68.868 -0.275 0.000 0.871 157 T HN 0.290 nan 8.240 nan 0.000 0.479 158 N N 1.117 119.760 118.700 -0.095 0.000 2.238 158 N HA 0.100 4.840 4.740 0.000 0.000 0.222 158 N C -0.493 174.998 175.510 -0.030 0.000 1.133 158 N CA 0.142 53.141 53.050 -0.086 0.000 0.854 158 N CB 0.863 39.277 38.487 -0.122 0.000 1.041 158 N HN 0.254 nan 8.380 nan 0.000 0.510 159 T N 1.348 115.914 114.554 0.019 0.000 2.771 159 T HA 0.426 4.776 4.350 0.000 0.000 0.281 159 T C -0.244 174.480 174.700 0.039 0.000 0.982 159 T CA -0.395 61.729 62.100 0.040 0.000 0.978 159 T CB 1.917 70.807 68.868 0.037 0.000 0.930 159 T HN 0.053 nan 8.240 nan 0.000 0.447 160 L N 4.672 125.908 121.223 0.021 0.000 2.322 160 L HA 0.885 5.225 4.340 0.000 0.000 0.281 160 L C -0.879 175.871 176.870 -0.199 0.000 1.014 160 L CA -0.682 54.104 54.840 -0.090 0.000 0.815 160 L CB 1.299 43.296 42.059 -0.104 0.000 1.247 160 L HN 0.454 nan 8.230 nan 0.000 0.421 161 V N 5.590 125.373 119.914 -0.218 0.000 2.914 161 V HA 0.727 4.847 4.120 0.000 0.000 0.314 161 V C -1.264 174.740 176.094 -0.150 0.000 1.084 161 V CA -0.350 61.838 62.300 -0.187 0.000 0.963 161 V CB 2.462 34.275 31.823 -0.018 0.000 1.025 161 V HN 0.530 nan 8.190 nan 0.000 0.432 162 V N 5.073 124.927 119.914 -0.099 0.000 2.569 162 V HA 0.925 5.045 4.120 0.000 0.000 0.301 162 V C 0.245 176.454 176.094 0.193 0.000 1.044 162 V CA 0.330 62.666 62.300 0.059 0.000 0.874 162 V CB 1.287 33.106 31.823 -0.007 0.000 1.002 162 V HN 1.226 nan 8.190 nan 0.000 0.424 163 G N 2.576 111.529 108.800 0.255 0.000 2.692 163 G HA2 0.618 4.578 3.960 0.000 0.000 0.291 163 G HA3 0.618 4.578 3.960 0.000 0.000 0.291 163 G C -0.440 174.534 174.900 0.123 0.000 1.423 163 G CA 0.147 45.341 45.100 0.157 0.000 0.843 163 G HN 0.739 nan 8.290 nan 0.000 0.486 164 D N -1.411 119.038 120.400 0.081 0.000 2.482 164 D HA 0.289 4.929 4.640 0.000 0.000 0.251 164 D C 1.246 177.546 176.300 -0.000 0.000 1.073 164 D CA 0.665 54.702 54.000 0.063 0.000 0.892 164 D CB 0.481 41.343 40.800 0.102 0.000 1.202 164 D HN 0.717 nan 8.370 nan 0.000 0.496 165 G N -0.425 108.360 108.800 -0.025 0.000 2.552 165 G HA2 0.475 4.435 3.960 0.000 0.000 0.318 165 G HA3 0.475 4.435 3.960 0.000 0.000 0.318 165 G C 0.817 175.650 174.900 -0.112 0.000 1.240 165 G CA -0.424 44.647 45.100 -0.050 0.000 1.002 165 G HN 0.208 nan 8.290 nan 0.000 0.493 166 A N -0.057 122.706 122.820 -0.095 0.000 2.067 166 A HA -0.074 4.246 4.320 0.000 0.000 0.219 166 A C 2.134 179.630 177.584 -0.145 0.000 1.158 166 A CA 1.764 53.729 52.037 -0.119 0.000 0.661 166 A CB -0.522 18.436 19.000 -0.069 0.000 0.801 166 A HN 0.703 nan 8.150 nan 0.000 0.452 167 N N 0.496 119.110 118.700 -0.143 0.000 2.244 167 N HA -0.163 4.577 4.740 0.000 0.000 0.183 167 N C 0.477 175.911 175.510 -0.127 0.000 1.016 167 N CA 1.429 54.382 53.050 -0.162 0.000 0.866 167 N CB -0.745 37.602 38.487 -0.233 0.000 0.980 167 N HN 0.416 nan 8.380 nan 0.000 0.430 168 D N 0.861 121.166 120.400 -0.157 0.000 2.378 168 D HA -0.011 4.629 4.640 0.000 0.000 0.222 168 D C 1.902 177.995 176.300 -0.346 0.000 0.980 168 D CA 0.152 54.043 54.000 -0.181 0.000 0.907 168 D CB 0.120 40.797 40.800 -0.206 0.000 0.899 168 D HN 0.349 nan 8.370 nan 0.000 0.527 169 L N 1.060 122.066 121.223 -0.361 0.000 2.131 169 L HA -0.115 4.226 4.340 0.000 0.000 0.210 169 L C 1.693 178.475 176.870 -0.146 0.000 1.092 169 L CA 0.341 54.954 54.840 -0.378 0.000 0.759 169 L CB -0.363 41.499 42.059 -0.329 0.000 0.903 169 L HN -0.002 nan 8.230 nan 0.000 0.435 173 K N 0.633 120.954 120.400 -0.132 0.000 2.281 173 K HA -0.090 4.230 4.320 0.000 0.000 0.203 173 K C 0.074 176.392 176.600 -0.471 0.000 1.046 173 K CA 1.520 57.575 56.287 -0.386 0.000 0.938 173 K CB -0.541 31.574 32.500 -0.642 0.000 0.737 173 K HN 0.529 nan 8.250 nan 0.000 0.458 174 H N -1.331 117.777 119.070 0.064 0.000 2.492 174 H HA 0.441 4.997 4.556 0.000 0.000 0.264 174 H C -0.264 175.086 175.328 0.036 0.000 1.150 174 H CA -0.356 55.718 56.048 0.044 0.000 0.962 174 H CB 0.824 30.611 29.762 0.042 0.000 1.766 174 H HN 0.066 nan 8.280 nan 0.000 0.589 175 A N -0.346 122.508 122.820 0.057 0.000 2.413 175 A HA 0.364 4.684 4.320 0.000 0.000 0.307 175 A C -0.232 177.366 177.584 0.024 0.000 1.087 175 A CA -0.622 51.429 52.037 0.023 0.000 0.750 175 A CB 1.282 20.247 19.000 -0.057 0.000 1.296 175 A HN 0.422 nan 8.150 nan 0.000 0.423 176 H N 1.219 120.248 119.070 -0.067 0.000 2.370 176 H HA 0.345 4.901 4.556 0.000 0.000 0.304 176 H C 0.020 175.291 175.328 -0.094 0.000 1.055 176 H CA 1.304 57.317 56.048 -0.059 0.000 1.373 176 H CB 0.109 29.851 29.762 -0.034 0.000 1.423 176 H HN 0.475 nan 8.280 nan 0.000 0.533 177 I N 2.286 122.795 120.570 -0.101 0.000 2.306 177 I HA 0.197 4.367 4.170 0.000 0.000 0.288 177 I C -0.553 175.373 176.117 -0.318 0.000 1.036 177 I CA -0.277 60.886 61.300 -0.227 0.000 1.221 177 I CB 1.187 39.064 38.000 -0.206 0.000 1.385 177 I HN 0.067 nan 8.210 nan 0.000 0.472 178 K N 7.233 127.379 120.400 -0.424 0.000 2.404 178 K HA 0.495 4.815 4.320 0.000 0.000 0.257 178 K C -0.761 175.545 176.600 -0.490 0.000 1.026 178 K CA -0.650 55.143 56.287 -0.824 0.000 0.951 178 K CB 1.439 33.029 32.500 -1.517 0.000 1.203 178 K HN 0.393 nan 8.250 nan 0.000 0.446 179 I N 2.043 122.483 120.570 -0.216 0.000 2.440 179 I HA 0.335 4.505 4.170 0.000 0.000 0.294 179 I C 0.374 176.691 176.117 0.332 0.000 0.995 179 I CA -0.817 60.517 61.300 0.057 0.000 1.306 179 I CB 1.209 39.221 38.000 0.020 0.000 1.407 179 I HN 0.558 nan 8.210 nan 0.000 0.501 180 A N 6.334 129.340 122.820 0.310 0.000 2.360 180 A HA 0.493 4.813 4.320 0.000 0.000 0.309 180 A C -0.998 176.722 177.584 0.226 0.000 1.311 180 A CA -0.436 51.779 52.037 0.297 0.000 0.805 180 A CB 0.246 19.398 19.000 0.253 0.000 1.144 180 A HN 0.494 nan 8.150 nan 0.000 0.486 181 F N 4.133 124.101 119.950 0.030 0.000 2.335 181 F HA 0.308 4.835 4.527 0.000 0.000 0.365 181 F C 0.598 176.339 175.800 -0.100 0.000 1.122 181 F CA -0.528 57.434 58.000 -0.064 0.000 1.151 181 F CB 0.166 39.093 39.000 -0.121 0.000 1.282 181 F HN 0.696 nan 8.300 nan 0.000 0.513 182 N N 3.554 122.015 118.700 -0.398 0.000 2.725 182 N HA -0.235 4.505 4.740 0.000 0.000 0.251 182 N C 0.032 175.467 175.510 -0.125 0.000 1.031 182 N CA 0.790 53.641 53.050 -0.331 0.000 0.720 182 N CB -0.904 37.265 38.487 -0.530 0.000 0.930 182 N HN 0.657 nan 8.380 nan 0.000 0.543 183 A N 0.057 122.849 122.820 -0.046 0.000 2.445 183 A HA 0.597 4.917 4.320 0.000 0.000 0.270 183 A C 0.627 178.209 177.584 -0.002 0.000 1.495 183 A CA 0.347 52.384 52.037 0.001 0.000 0.840 183 A CB 0.484 19.504 19.000 0.032 0.000 1.472 183 A HN 0.110 nan 8.150 nan 0.000 0.541 184 K N -0.098 120.305 120.400 0.004 0.000 2.259 184 K HA 0.389 4.709 4.320 0.000 0.000 0.252 184 K C 0.753 177.365 176.600 0.019 0.000 0.936 184 K CA -0.700 55.591 56.287 0.007 0.000 0.810 184 K CB 1.238 33.740 32.500 0.003 0.000 1.143 184 K HN 0.560 nan 8.250 nan 0.000 0.427 185 E N 0.881 121.094 120.200 0.022 0.000 2.147 185 E HA -0.167 4.183 4.350 0.000 0.000 0.199 185 E C 1.538 178.173 176.600 0.058 0.000 1.005 185 E CA 1.241 57.660 56.400 0.032 0.000 0.810 185 E CB -0.137 29.574 29.700 0.019 0.000 0.736 185 E HN 0.349 nan 8.360 nan 0.000 0.460 186 V N 1.477 121.423 119.914 0.054 0.000 2.370 186 V HA -0.264 3.856 4.120 0.000 0.000 0.252 186 V C 2.447 178.628 176.094 0.145 0.000 1.068 186 V CA 1.565 63.918 62.300 0.088 0.000 1.061 186 V CB -0.515 31.329 31.823 0.035 0.000 0.656 186 V HN 0.234 nan 8.190 nan 0.000 0.455 187 L N -0.755 120.506 121.223 0.062 0.000 2.084 187 L HA -0.051 4.289 4.340 0.000 0.000 0.202 187 L C 2.618 179.610 176.870 0.203 0.000 1.074 187 L CA 1.322 56.178 54.840 0.026 0.000 0.757 187 L CB -0.306 41.683 42.059 -0.116 0.000 0.918 187 L HN 0.239 nan 8.230 nan 0.000 0.444 188 K N -0.356 120.131 120.400 0.146 0.000 2.218 188 K HA -0.281 4.039 4.320 0.000 0.000 0.205 188 K C 1.880 178.548 176.600 0.113 0.000 1.046 188 K CA 1.288 57.662 56.287 0.144 0.000 0.933 188 K CB -0.122 32.424 32.500 0.077 0.000 0.728 188 K HN 0.150 nan 8.250 nan 0.000 0.454 189 Q N 0.347 120.193 119.800 0.077 0.000 2.364 189 Q HA -0.142 4.198 4.340 0.000 0.000 0.207 189 Q C 0.702 176.567 176.000 -0.226 0.000 0.970 189 Q CA 1.690 57.432 55.803 -0.101 0.000 0.888 189 Q CB 0.074 28.693 28.738 -0.198 0.000 0.951 189 Q HN 0.536 nan 8.270 nan 0.000 0.469 190 H N -1.658 117.483 119.070 0.120 0.000 2.788 190 H HA 0.521 5.077 4.556 0.000 0.000 0.262 190 H C 0.159 175.610 175.328 0.205 0.000 0.968 190 H CA 0.248 56.394 56.048 0.163 0.000 1.218 190 H CB -0.024 29.869 29.762 0.218 0.000 1.443 190 H HN 0.205 nan 8.280 nan 0.000 0.478 191 A N 1.141 124.223 122.820 0.437 0.000 2.555 191 A HA 0.084 4.404 4.320 0.000 0.000 0.233 191 A C 1.674 179.302 177.584 0.074 0.000 1.060 191 A CA 0.786 52.996 52.037 0.289 0.000 0.759 191 A CB 0.042 19.266 19.000 0.372 0.000 0.995 191 A HN 0.576 nan 8.150 nan 0.000 0.506 192 T N -0.633 113.921 114.554 -0.001 0.000 3.035 192 T HA 0.196 4.546 4.350 0.000 0.000 0.259 192 T C 0.522 175.222 174.700 0.001 0.000 1.078 192 T CA 1.284 63.401 62.100 0.027 0.000 1.132 192 T CB -0.251 68.674 68.868 0.096 0.000 0.900 192 T HN 0.746 nan 8.240 nan 0.000 0.480 193 H N -1.237 117.800 119.070 -0.056 0.000 2.928 193 H HA 0.748 5.304 4.556 0.000 0.000 0.371 193 H C -1.165 174.179 175.328 0.026 0.000 1.186 193 H CA -1.326 54.711 56.048 -0.019 0.000 1.134 193 H CB 1.564 31.308 29.762 -0.029 0.000 1.824 193 H HN 0.189 nan 8.280 nan 0.000 0.554 194 C N 2.186 121.571 119.300 0.141 0.000 2.626 194 C HA 0.536 4.996 4.460 0.000 0.000 0.310 194 C C -0.840 174.204 174.990 0.091 0.000 1.191 194 C CA -0.659 58.423 59.018 0.107 0.000 1.517 194 C CB 0.733 28.508 27.740 0.058 0.000 2.102 194 C HN 0.577 nan 8.230 nan 0.000 0.479 195 I N 4.035 124.653 120.570 0.079 0.000 2.537 195 I HA 0.235 4.405 4.170 0.000 0.000 0.276 195 I C 0.234 176.292 176.117 -0.097 0.000 1.063 195 I CA -0.052 61.276 61.300 0.047 0.000 1.144 195 I CB 0.479 38.600 38.000 0.202 0.000 1.252 195 I HN 0.681 nan 8.210 nan 0.000 0.480 196 N N 2.591 121.244 118.700 -0.078 0.000 2.461 196 N HA -0.055 4.685 4.740 0.000 0.000 0.188 196 N C 0.451 175.873 175.510 -0.146 0.000 1.134 196 N CA 0.324 53.305 53.050 -0.115 0.000 0.878 196 N CB 0.226 38.677 38.487 -0.059 0.000 0.972 196 N HN 0.467 nan 8.380 nan 0.000 0.456 197 E N 1.273 121.390 120.200 -0.139 0.000 2.197 197 E HA 0.194 4.544 4.350 0.000 0.000 0.281 197 E C -2.284 174.188 176.600 -0.213 0.000 0.995 197 E CA -2.692 53.642 56.400 -0.111 0.000 0.808 197 E CB 1.028 30.711 29.700 -0.027 0.000 1.093 197 E HN -0.001 nan 8.360 nan 0.000 0.394 198 P HA 0.073 nan 4.420 nan 0.000 0.238 198 P C -1.124 176.261 177.300 0.142 0.000 1.714 198 P CA 0.213 63.245 63.100 -0.113 0.000 0.908 198 P CB -0.200 31.543 31.700 0.072 0.000 1.893 199 D N -0.017 120.492 120.400 0.182 0.000 2.763 199 D HA 0.285 4.925 4.640 0.000 0.000 0.235 199 D C -0.092 176.396 176.300 0.312 0.000 1.334 199 D CA -0.568 53.592 54.000 0.267 0.000 0.950 199 D CB 1.098 41.982 40.800 0.140 0.000 1.433 199 D HN -0.121 nan 8.370 nan 0.000 0.580 200 L N 2.582 123.897 121.223 0.154 0.000 2.540 200 L HA 0.566 4.906 4.340 0.000 0.000 0.215 200 L C 1.583 178.452 176.870 -0.002 0.000 1.204 200 L CA -0.175 54.618 54.840 -0.078 0.000 0.841 200 L CB 0.133 42.021 42.059 -0.286 0.000 1.420 200 L HN 0.792 nan 8.230 nan 0.000 0.519 201 A N -0.417 122.381 122.820 -0.036 0.000 3.132 201 A HA -0.230 4.091 4.320 0.000 0.000 0.266 201 A C 0.884 178.477 177.584 0.015 0.000 1.216 201 A CA 1.405 53.437 52.037 -0.009 0.000 0.985 201 A CB -1.691 17.309 19.000 -0.000 0.000 1.102 201 A HN 0.553 nan 8.150 nan 0.000 0.833 202 L N -1.353 119.890 121.223 0.033 0.000 2.731 202 L HA 0.483 4.823 4.340 0.000 0.000 0.240 202 L C 1.473 178.370 176.870 0.044 0.000 1.120 202 L CA 1.435 56.306 54.840 0.050 0.000 0.913 202 L CB -0.026 42.084 42.059 0.084 0.000 1.213 202 L HN 0.467 nan 8.230 nan 0.000 0.515 203 I N -1.014 119.570 120.570 0.024 0.000 3.645 203 I HA -0.045 4.125 4.170 0.000 0.000 0.300 203 I C 2.097 178.199 176.117 -0.026 0.000 1.260 203 I CA 0.237 61.537 61.300 0.000 0.000 1.365 203 I CB -0.017 37.972 38.000 -0.017 0.000 1.077 203 I HN 0.207 nan 8.210 nan 0.000 0.439 204 K N 2.771 123.160 120.400 -0.017 0.000 2.127 204 K HA -0.198 4.122 4.320 0.000 0.000 0.208 204 K C 0.255 176.846 176.600 -0.014 0.000 1.047 204 K CA 1.872 58.145 56.287 -0.024 0.000 0.927 204 K CB -1.491 31.003 32.500 -0.011 0.000 0.716 204 K HN 0.234 nan 8.250 nan 0.000 0.450 205 P HA 0.134 nan 4.420 nan 0.000 0.222 205 P C 0.561 177.868 177.300 0.012 0.000 1.147 205 P CA 1.916 65.024 63.100 0.013 0.000 0.790 205 P CB -0.619 31.096 31.700 0.025 0.000 0.780 206 L N 0.000 121.217 121.223 -0.009 0.000 2.949 206 L HA 0.000 4.340 4.340 0.000 0.000 0.249 206 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 206 L CB 0.000 41.997 42.059 -0.103 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502