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 1h48_1_F DATA FIRST_RESID -1 DATA SEQUENCE LEMRIGHGFD VHAFGGEGPI IIGGVRIPYE KGLLAHSDGD VALHALTDAL DATA SEQUENCE LGAAALGDIG KLFPDTDPAF KGADSRELLR EAWRRIQAKG YTLGNVDVTI DATA SEQUENCE IAQAPKMLPH IPQMRVFIAE DLGCHMDDVN VKATTTEKLG FTGRGEGIAC DATA SEQUENCE EAVALLIKA 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 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.892 176.870 0.036 0.000 1.165 -1 L CA 0.000 54.851 54.840 0.019 0.000 0.813 -1 L CB 0.000 42.064 42.059 0.009 0.000 0.961 0 E N 1.124 121.351 120.200 0.045 0.000 2.568 0 E HA 0.084 4.434 4.350 0.000 0.000 0.262 0 E C -0.855 175.806 176.600 0.102 0.000 0.961 0 E CA 0.704 57.150 56.400 0.078 0.000 0.945 0 E CB 0.618 30.383 29.700 0.109 0.000 0.924 0 E HN 0.255 nan 8.360 nan 0.000 0.467 1 M N 3.302 122.958 119.600 0.093 0.000 2.197 1 M HA 0.331 4.811 4.480 0.000 0.000 0.301 1 M C -1.185 175.164 176.300 0.082 0.000 0.987 1 M CA -0.097 55.257 55.300 0.091 0.000 0.921 1 M CB 1.199 33.838 32.600 0.064 0.000 1.569 1 M HN 0.289 nan 8.290 nan 0.000 0.431 2 R N 4.002 124.548 120.500 0.077 0.000 2.686 2 R HA 0.670 5.010 4.340 0.000 0.000 0.286 2 R C -1.314 174.992 176.300 0.009 0.000 0.969 2 R CA -0.822 55.297 56.100 0.031 0.000 0.898 2 R CB 2.508 32.801 30.300 -0.012 0.000 1.183 2 R HN 0.711 nan 8.270 nan 0.000 0.456 3 I N 0.819 121.396 120.570 0.010 0.000 2.607 3 I HA 0.673 4.843 4.170 0.000 0.000 0.305 3 I C -0.386 175.742 176.117 0.019 0.000 0.995 3 I CA -0.309 61.003 61.300 0.021 0.000 1.148 3 I CB 1.933 39.951 38.000 0.030 0.000 1.323 3 I HN 0.773 nan 8.210 nan 0.000 0.461 4 G N 4.514 113.338 108.800 0.040 0.000 2.696 4 G HA2 0.383 4.343 3.960 0.000 0.000 0.295 4 G HA3 0.383 4.343 3.960 0.000 0.000 0.295 4 G C -2.131 172.838 174.900 0.114 0.000 1.398 4 G CA -0.296 44.837 45.100 0.056 0.000 0.920 4 G HN 0.694 nan 8.290 nan 0.000 0.492 5 H N -0.175 118.908 119.070 0.023 0.000 2.806 5 H HA 0.729 5.285 4.556 0.000 0.000 0.367 5 H C -0.804 174.562 175.328 0.063 0.000 1.136 5 H CA -0.232 55.841 56.048 0.042 0.000 1.178 5 H CB 2.137 31.921 29.762 0.036 0.000 1.718 5 H HN 0.927 nan 8.280 nan 0.000 0.540 6 G N 2.803 111.294 108.800 -0.516 0.000 2.612 6 G HA2 0.495 4.455 3.960 0.000 0.000 0.298 6 G HA3 0.495 4.455 3.960 0.000 0.000 0.298 6 G C -2.275 172.486 174.900 -0.232 0.000 1.336 6 G CA -0.638 44.329 45.100 -0.222 0.000 0.953 6 G HN 0.411 nan 8.290 nan 0.000 0.482 7 F N 1.144 121.010 119.950 -0.140 0.000 2.596 7 F HA 0.658 5.185 4.527 0.000 0.000 0.311 7 F C -1.796 174.010 175.800 0.009 0.000 1.116 7 F CA -0.716 57.255 58.000 -0.049 0.000 0.957 7 F CB 2.660 41.703 39.000 0.072 0.000 1.250 7 F HN 0.538 nan 8.300 nan 0.000 0.444 8 D N 3.324 123.328 120.400 -0.659 0.000 2.602 8 D HA 0.727 5.367 4.640 0.000 0.000 0.236 8 D C -1.881 174.098 176.300 -0.534 0.000 1.209 8 D CA -0.224 53.532 54.000 -0.408 0.000 0.831 8 D CB 2.874 43.620 40.800 -0.090 0.000 1.478 8 D HN 0.392 nan 8.370 nan 0.000 0.438 9 V N 2.795 122.495 119.914 -0.357 0.000 2.808 9 V HA 0.447 4.567 4.120 0.000 0.000 0.308 9 V C -0.944 174.919 176.094 -0.386 0.000 1.099 9 V CA -0.696 61.441 62.300 -0.272 0.000 0.920 9 V CB 2.185 33.890 31.823 -0.197 0.000 1.014 9 V HN 0.609 nan 8.190 nan 0.000 0.425 10 H N 2.049 121.021 119.070 -0.163 0.000 2.690 10 H HA 0.729 5.285 4.556 0.000 0.000 0.368 10 H C -0.058 175.137 175.328 -0.222 0.000 1.150 10 H CA -0.381 55.571 56.048 -0.160 0.000 1.174 10 H CB 2.439 32.112 29.762 -0.147 0.000 1.684 10 H HN 0.796 nan 8.280 nan 0.000 0.538 11 A N 2.569 125.355 122.820 -0.058 0.000 2.316 11 A HA 0.405 4.725 4.320 0.000 0.000 0.284 11 A C -0.561 177.001 177.584 -0.037 0.000 1.115 11 A CA -0.424 51.566 52.037 -0.078 0.000 0.812 11 A CB -0.015 18.973 19.000 -0.021 0.000 1.064 11 A HN 0.426 nan 8.150 nan 0.000 0.489 12 F N 0.974 120.989 119.950 0.108 0.000 2.518 12 F HA 0.482 5.009 4.527 -0.000 0.000 0.359 12 F C 1.239 177.086 175.800 0.079 0.000 1.118 12 F CA 1.205 59.271 58.000 0.109 0.000 1.287 12 F CB 0.946 40.033 39.000 0.145 0.000 1.132 12 F HN 0.784 nan 8.300 nan 0.000 0.587 13 G N 0.210 109.181 108.800 0.285 0.000 2.556 13 G HA2 0.559 4.519 3.960 0.000 0.000 0.294 13 G HA3 0.559 4.519 3.960 0.000 0.000 0.294 13 G C -0.579 174.392 174.900 0.118 0.000 1.516 13 G CA 0.094 45.291 45.100 0.161 0.000 0.824 13 G HN 1.192 nan 8.290 nan 0.000 0.535 14 G N 0.062 108.905 108.800 0.072 0.000 2.645 14 G HA2 0.238 4.198 3.960 0.000 0.000 0.239 14 G HA3 0.238 4.198 3.960 0.000 0.000 0.239 14 G C 0.107 175.028 174.900 0.035 0.000 1.331 14 G CA 0.664 45.792 45.100 0.047 0.000 0.890 14 G HN 1.793 nan 8.290 nan 0.000 0.572 15 E N -0.202 120.012 120.200 0.023 0.000 2.227 15 E HA 0.627 4.977 4.350 0.000 0.000 0.268 15 E C 0.867 177.483 176.600 0.027 0.000 0.990 15 E CA -0.589 55.813 56.400 0.004 0.000 0.856 15 E CB 1.101 30.796 29.700 -0.008 0.000 1.159 15 E HN 1.116 nan 8.360 nan 0.000 0.401 16 G N 1.164 109.974 108.800 0.016 0.000 2.683 16 G HA2 0.324 4.284 3.960 0.000 0.000 0.260 16 G HA3 0.324 4.284 3.960 0.000 0.000 0.260 16 G C -1.997 172.924 174.900 0.035 0.000 1.238 16 G CA -0.888 44.245 45.100 0.056 0.000 0.934 16 G HN 0.560 nan 8.290 nan 0.000 0.534 17 P HA 0.443 nan 4.420 nan 0.000 0.297 17 P C -0.211 177.126 177.300 0.062 0.000 1.307 17 P CA -0.523 62.613 63.100 0.060 0.000 0.773 17 P CB 1.098 32.815 31.700 0.028 0.000 1.265 18 I N -2.775 117.828 120.570 0.055 0.000 2.750 18 I HA 0.571 4.741 4.170 0.000 0.000 0.308 18 I C -0.317 175.772 176.117 -0.047 0.000 1.016 18 I CA -1.379 59.935 61.300 0.023 0.000 1.098 18 I CB 1.696 39.736 38.000 0.066 0.000 1.279 18 I HN 0.019 nan 8.210 nan 0.000 0.454 19 I N 5.157 125.678 120.570 -0.082 0.000 2.362 19 I HA 0.477 4.647 4.170 0.000 0.000 0.289 19 I C -0.723 175.317 176.117 -0.128 0.000 0.994 19 I CA -0.429 60.811 61.300 -0.101 0.000 1.158 19 I CB 1.441 39.375 38.000 -0.109 0.000 1.315 19 I HN 0.440 nan 8.210 nan 0.000 0.451 20 I N 4.278 124.784 120.570 -0.107 0.000 2.478 20 I HA 0.344 4.514 4.170 0.000 0.000 0.287 20 I C 0.964 177.053 176.117 -0.047 0.000 1.042 20 I CA -0.327 60.911 61.300 -0.103 0.000 1.067 20 I CB 1.396 39.335 38.000 -0.102 0.000 1.233 20 I HN 0.892 nan 8.210 nan 0.000 0.431 21 G N 4.452 113.225 108.800 -0.044 0.000 2.203 21 G HA2 -0.133 3.827 3.960 0.000 0.000 0.263 21 G HA3 -0.133 3.827 3.960 0.000 0.000 0.263 21 G C 1.038 176.004 174.900 0.109 0.000 1.012 21 G CA 0.726 45.837 45.100 0.019 0.000 0.749 21 G HN 1.741 nan 8.290 nan 0.000 0.512 22 G N -3.148 105.664 108.800 0.020 0.000 2.176 22 G HA2 -0.038 3.922 3.960 0.000 0.000 0.253 22 G HA3 -0.038 3.922 3.960 0.000 0.000 0.253 22 G C 0.372 175.340 174.900 0.113 0.000 0.979 22 G CA 0.555 45.631 45.100 -0.039 0.000 0.641 22 G HN 1.676 nan 8.290 nan 0.000 0.530 23 V N 1.542 121.557 119.914 0.169 0.000 2.370 23 V HA 0.460 4.580 4.120 0.000 0.000 0.279 23 V C 1.044 177.135 176.094 -0.005 0.000 1.029 23 V CA -0.805 61.591 62.300 0.160 0.000 0.870 23 V CB 1.563 33.447 31.823 0.101 0.000 0.984 23 V HN 0.413 nan 8.190 nan 0.000 0.451 24 R N 5.257 125.764 120.500 0.011 0.000 2.343 24 R HA 0.347 4.687 4.340 0.000 0.000 0.326 24 R C -0.913 175.324 176.300 -0.106 0.000 1.055 24 R CA 0.023 56.101 56.100 -0.036 0.000 0.961 24 R CB 0.059 30.359 30.300 -0.001 0.000 0.978 24 R HN 0.671 nan 8.270 nan 0.000 0.443 25 I N 8.032 128.506 120.570 -0.161 0.000 2.389 25 I HA 0.315 4.485 4.170 0.000 0.000 0.288 25 I C -1.930 174.152 176.117 -0.059 0.000 0.999 25 I CA -2.696 58.447 61.300 -0.263 0.000 1.129 25 I CB 2.091 39.839 38.000 -0.421 0.000 1.288 25 I HN 0.475 nan 8.210 nan 0.000 0.444 26 P HA 0.077 nan 4.420 nan 0.000 0.268 26 P C -1.396 176.013 177.300 0.182 0.000 1.204 26 P CA 0.356 63.504 63.100 0.080 0.000 0.768 26 P CB 0.799 32.546 31.700 0.079 0.000 0.842 27 Y N 0.527 120.812 120.300 -0.024 0.000 2.662 27 Y HA 0.058 4.608 4.550 0.000 0.000 0.334 27 Y C 1.296 177.162 175.900 -0.058 0.000 1.185 27 Y CA -0.952 57.121 58.100 -0.045 0.000 1.074 27 Y CB 1.272 39.707 38.460 -0.043 0.000 1.330 27 Y HN 0.493 nan 8.280 nan 0.000 0.458 28 E N 1.288 121.073 120.200 -0.691 0.000 2.204 28 E HA -0.021 4.329 4.350 0.000 0.000 0.194 28 E C -0.556 175.804 176.600 -0.399 0.000 0.989 28 E CA 1.065 57.151 56.400 -0.523 0.000 0.824 28 E CB 0.287 29.630 29.700 -0.595 0.000 0.756 28 E HN 0.407 nan 8.360 nan 0.000 0.477 29 K N 0.551 120.666 120.400 -0.475 0.000 2.267 29 K HA 0.526 4.846 4.320 0.000 0.000 0.246 29 K C -0.055 176.653 176.600 0.180 0.000 0.954 29 K CA -0.576 55.644 56.287 -0.113 0.000 0.824 29 K CB 2.071 34.465 32.500 -0.177 0.000 1.167 29 K HN 0.079 nan 8.250 nan 0.000 0.431 30 G N 0.877 109.793 108.800 0.193 0.000 2.557 30 G HA2 0.539 4.499 3.960 0.000 0.000 0.302 30 G HA3 0.539 4.499 3.960 0.000 0.000 0.302 30 G C -0.843 174.241 174.900 0.306 0.000 1.311 30 G CA -0.868 44.361 45.100 0.215 0.000 1.030 30 G HN 0.347 nan 8.290 nan 0.000 0.509 31 L N 0.263 121.583 121.223 0.160 0.000 2.296 31 L HA 0.364 4.705 4.340 0.000 0.000 0.286 31 L C -0.109 176.788 176.870 0.045 0.000 1.023 31 L CA -0.569 54.313 54.840 0.070 0.000 0.812 31 L CB 1.678 43.688 42.059 -0.081 0.000 1.223 31 L HN 0.237 nan 8.230 nan 0.000 0.421 32 L N 4.007 125.282 121.223 0.086 0.000 2.410 32 L HA 0.553 4.893 4.340 0.000 0.000 0.273 32 L C 0.324 177.288 176.870 0.157 0.000 1.144 32 L CA 0.198 55.098 54.840 0.100 0.000 0.863 32 L CB 0.624 42.743 42.059 0.100 0.000 1.140 32 L HN 0.796 nan 8.230 nan 0.000 0.463 33 A N 1.141 124.041 122.820 0.132 0.000 2.586 33 A HA 0.327 4.647 4.320 0.000 0.000 0.291 33 A C -0.130 177.567 177.584 0.189 0.000 1.062 33 A CA -0.581 51.578 52.037 0.203 0.000 0.666 33 A CB 0.691 19.749 19.000 0.096 0.000 1.281 33 A HN 0.715 nan 8.150 nan 0.000 0.421 34 H N 1.081 120.224 119.070 0.121 0.000 2.299 34 H HA 0.011 4.567 4.556 0.000 0.000 0.302 34 H C 1.752 177.132 175.328 0.087 0.000 1.078 34 H CA 2.831 58.937 56.048 0.097 0.000 1.323 34 H CB 0.065 29.892 29.762 0.108 0.000 1.381 34 H HN 0.836 nan 8.280 nan 0.000 0.498 35 S N -0.085 115.661 115.700 0.078 0.000 2.393 35 S HA -0.027 4.444 4.470 0.000 0.000 0.255 35 S C 1.393 175.978 174.600 -0.025 0.000 1.210 35 S CA -0.023 58.170 58.200 -0.012 0.000 1.013 35 S CB 0.102 63.348 63.200 0.076 0.000 1.055 35 S HN 0.544 nan 8.310 nan 0.000 0.483 36 D N -1.136 119.237 120.400 -0.044 0.000 2.347 36 D HA 0.168 4.808 4.640 0.000 0.000 0.215 36 D C 1.349 177.549 176.300 -0.167 0.000 0.976 36 D CA 0.887 54.834 54.000 -0.089 0.000 0.884 36 D CB -0.934 39.811 40.800 -0.093 0.000 0.915 36 D HN 1.241 nan 8.370 nan 0.000 0.526 37 G N 0.387 109.035 108.800 -0.253 0.000 2.132 37 G HA2 -0.261 3.699 3.960 0.000 0.000 0.234 37 G HA3 -0.261 3.699 3.960 0.000 0.000 0.234 37 G C -0.164 174.307 174.900 -0.716 0.000 0.989 37 G CA 0.051 44.791 45.100 -0.601 0.000 0.676 37 G HN 0.473 nan 8.290 nan 0.000 0.522 38 D N 1.356 121.392 120.400 -0.608 0.000 2.482 38 D HA 0.302 4.942 4.640 0.000 0.000 0.244 38 D C 2.069 177.957 176.300 -0.687 0.000 1.242 38 D CA 0.478 54.170 54.000 -0.513 0.000 1.097 38 D CB 0.374 40.979 40.800 -0.325 0.000 1.109 38 D HN 0.219 nan 8.370 nan 0.000 0.510 39 V N 3.414 123.047 119.914 -0.469 0.000 2.370 39 V HA -0.310 3.810 4.120 0.000 0.000 0.252 39 V C 2.517 178.503 176.094 -0.180 0.000 1.068 39 V CA 2.072 64.234 62.300 -0.228 0.000 1.061 39 V CB -0.995 30.773 31.823 -0.092 0.000 0.656 39 V HN 0.557 nan 8.190 nan 0.000 0.455 40 A N -0.205 122.513 122.820 -0.169 0.000 1.929 40 A HA 0.017 4.337 4.320 0.000 0.000 0.216 40 A C 2.227 179.767 177.584 -0.073 0.000 1.176 40 A CA 1.483 53.457 52.037 -0.105 0.000 0.628 40 A CB -0.410 18.540 19.000 -0.084 0.000 0.816 40 A HN 0.511 nan 8.150 nan 0.000 0.444 41 L N -1.572 119.597 121.223 -0.091 0.000 2.179 41 L HA -0.095 4.245 4.340 0.000 0.000 0.208 41 L C 2.428 179.358 176.870 0.099 0.000 1.096 41 L CA 0.953 55.784 54.840 -0.016 0.000 0.779 41 L CB -0.747 41.295 42.059 -0.028 0.000 0.922 41 L HN 0.551 nan 8.230 nan 0.000 0.443 42 H N -0.231 118.826 119.070 -0.022 0.000 2.293 42 H HA -0.142 4.414 4.556 0.000 0.000 0.300 42 H C 2.357 177.678 175.328 -0.012 0.000 1.082 42 H CA 0.898 56.950 56.048 0.006 0.000 1.308 42 H CB 0.141 29.931 29.762 0.047 0.000 1.375 42 H HN 0.378 nan 8.280 nan 0.000 0.495 43 A N 1.128 123.998 122.820 0.084 0.000 1.933 43 A HA -0.145 4.175 4.320 0.000 0.000 0.218 43 A C 2.318 179.892 177.584 -0.017 0.000 1.175 43 A CA 1.239 53.272 52.037 -0.007 0.000 0.628 43 A CB -0.550 18.400 19.000 -0.083 0.000 0.814 43 A HN 0.314 nan 8.150 nan 0.000 0.444 44 L N -0.272 120.947 121.223 -0.007 0.000 2.027 44 L HA -0.089 4.251 4.340 0.000 0.000 0.206 44 L C 2.391 179.267 176.870 0.010 0.000 1.074 44 L CA 2.843 57.674 54.840 -0.016 0.000 0.745 44 L CB -1.133 40.910 42.059 -0.026 0.000 0.898 44 L HN 0.340 nan 8.230 nan 0.000 0.433 45 T N -0.411 114.170 114.554 0.046 0.000 2.684 45 T HA -0.183 4.168 4.350 0.000 0.000 0.267 45 T C 1.515 176.252 174.700 0.061 0.000 1.036 45 T CA 1.656 63.802 62.100 0.076 0.000 1.148 45 T CB -0.425 68.511 68.868 0.113 0.000 0.863 45 T HN 0.370 nan 8.240 nan 0.000 0.436 46 D N 1.059 121.485 120.400 0.044 0.000 2.144 46 D HA 0.017 4.657 4.640 0.000 0.000 0.199 46 D C 2.275 178.587 176.300 0.020 0.000 0.984 46 D CA 1.085 55.103 54.000 0.029 0.000 0.834 46 D CB -0.422 40.396 40.800 0.031 0.000 0.955 46 D HN 0.406 nan 8.370 nan 0.000 0.465 47 A N 0.043 122.864 122.820 0.002 0.000 1.930 47 A HA -0.088 4.232 4.320 0.000 0.000 0.217 47 A C 2.293 179.887 177.584 0.017 0.000 1.175 47 A CA 0.848 52.885 52.037 -0.001 0.000 0.627 47 A CB -0.554 18.428 19.000 -0.031 0.000 0.815 47 A HN 0.217 nan 8.150 nan 0.000 0.443 48 L N -0.807 120.436 121.223 0.033 0.000 2.068 48 L HA -0.071 4.269 4.340 0.000 0.000 0.204 48 L C 2.488 179.386 176.870 0.048 0.000 1.076 48 L CA 0.759 55.640 54.840 0.069 0.000 0.753 48 L CB -0.508 41.632 42.059 0.135 0.000 0.910 48 L HN 0.326 nan 8.230 nan 0.000 0.439 49 L N -0.331 120.919 121.223 0.045 0.000 2.079 49 L HA -0.155 4.185 4.340 0.000 0.000 0.210 49 L C 2.654 179.513 176.870 -0.018 0.000 1.081 49 L CA 1.428 56.274 54.840 0.010 0.000 0.752 49 L CB -1.205 40.856 42.059 0.003 0.000 0.896 49 L HN 0.350 nan 8.230 nan 0.000 0.433 50 G N -0.441 108.356 108.800 -0.004 0.000 2.418 50 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 50 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 50 G C 1.777 176.660 174.900 -0.028 0.000 1.158 50 G CA 0.760 45.860 45.100 -0.001 0.000 0.771 50 G HN 0.462 nan 8.290 nan 0.000 0.545 51 A N 0.920 123.712 122.820 -0.047 0.000 1.972 51 A HA 0.329 4.649 4.320 0.000 0.000 0.219 51 A C 2.577 180.021 177.584 -0.233 0.000 1.169 51 A CA 2.072 54.048 52.037 -0.102 0.000 0.635 51 A CB -0.474 18.472 19.000 -0.089 0.000 0.810 51 A HN 0.820 nan 8.150 nan 0.000 0.446 52 A N -1.707 120.955 122.820 -0.262 0.000 2.251 52 A HA 0.512 4.832 4.320 0.000 0.000 0.209 52 A C 1.352 178.867 177.584 -0.115 0.000 1.187 52 A CA 1.046 52.860 52.037 -0.371 0.000 0.823 52 A CB -0.926 17.908 19.000 -0.276 0.000 0.846 52 A HN 2.005 nan 8.150 nan 0.000 0.486 53 A N -1.240 121.538 122.820 -0.070 0.000 2.687 53 A HA -0.159 4.161 4.320 0.000 0.000 0.299 53 A C 0.677 178.253 177.584 -0.013 0.000 1.497 53 A CA 1.184 53.209 52.037 -0.021 0.000 0.751 53 A CB -2.222 16.781 19.000 0.004 0.000 1.048 53 A HN 0.648 nan 8.150 nan 0.000 0.464 54 L N -1.395 119.813 121.223 -0.025 0.000 2.728 54 L HA 0.465 4.806 4.340 0.000 0.000 0.238 54 L C 1.709 178.551 176.870 -0.046 0.000 1.143 54 L CA 0.627 55.450 54.840 -0.030 0.000 0.937 54 L CB 0.021 42.062 42.059 -0.030 0.000 1.225 54 L HN 1.461 nan 8.230 nan 0.000 0.507 55 G N 1.472 110.251 108.800 -0.035 0.000 2.848 55 G HA2 -0.257 3.703 3.960 0.000 0.000 0.246 55 G HA3 -0.257 3.703 3.960 0.000 0.000 0.246 55 G C -0.894 173.984 174.900 -0.036 0.000 1.374 55 G CA 0.070 45.147 45.100 -0.038 0.000 0.982 55 G HN 0.435 nan 8.290 nan 0.000 0.563 56 D N -0.986 119.378 120.400 -0.060 0.000 2.639 56 D HA 0.533 5.173 4.640 0.000 0.000 0.271 56 D C 1.084 177.324 176.300 -0.100 0.000 1.254 56 D CA 0.002 53.971 54.000 -0.051 0.000 0.810 56 D CB 0.063 40.849 40.800 -0.023 0.000 1.351 56 D HN 1.121 nan 8.370 nan 0.000 0.427 57 I N -1.285 119.245 120.570 -0.067 0.000 2.361 57 I HA 0.151 4.321 4.170 0.000 0.000 0.251 57 I C 2.139 178.186 176.117 -0.118 0.000 1.133 57 I CA 1.542 62.802 61.300 -0.068 0.000 1.413 57 I CB -1.159 36.850 38.000 0.015 0.000 1.073 57 I HN 0.556 nan 8.210 nan 0.000 0.424 58 G N 0.567 109.312 108.800 -0.092 0.000 2.679 58 G HA2 -0.173 3.787 3.960 0.000 0.000 0.212 58 G HA3 -0.173 3.787 3.960 0.000 0.000 0.212 58 G C 1.615 176.454 174.900 -0.100 0.000 1.137 58 G CA 0.728 45.780 45.100 -0.080 0.000 0.787 58 G HN 0.547 nan 8.290 nan 0.000 0.534 59 K N -0.537 119.776 120.400 -0.145 0.000 2.108 59 K HA 0.207 4.527 4.320 0.000 0.000 0.204 59 K C 2.177 178.633 176.600 -0.241 0.000 1.036 59 K CA 0.045 56.244 56.287 -0.147 0.000 0.965 59 K CB -0.229 32.196 32.500 -0.124 0.000 0.804 59 K HN 0.090 nan 8.250 nan 0.000 0.454 60 L N 0.431 121.389 121.223 -0.441 0.000 2.046 60 L HA -0.039 4.301 4.340 0.000 0.000 0.208 60 L C 0.326 176.639 176.870 -0.930 0.000 1.077 60 L CA 1.488 55.844 54.840 -0.806 0.000 0.747 60 L CB -0.106 41.161 42.059 -1.321 0.000 0.896 60 L HN 0.157 nan 8.230 nan 0.000 0.432 61 F N -1.168 118.581 119.950 -0.335 0.000 2.622 61 F HA 0.398 4.925 4.527 -0.000 0.000 0.338 61 F C -2.241 173.333 175.800 -0.376 0.000 1.334 61 F CA -3.095 54.454 58.000 -0.752 0.000 1.179 61 F CB -0.542 37.783 39.000 -1.125 0.000 1.471 61 F HN -0.218 nan 8.300 nan 0.000 0.576 62 P HA 0.009 nan 4.420 nan 0.000 0.262 62 P C 0.609 177.993 177.300 0.140 0.000 1.182 62 P CA 0.343 63.493 63.100 0.084 0.000 0.761 62 P CB 0.872 32.637 31.700 0.107 0.000 0.795 63 D N 0.777 121.184 120.400 0.011 0.000 2.362 63 D HA -0.130 4.510 4.640 0.000 0.000 0.215 63 D C 1.491 177.507 176.300 -0.473 0.000 0.978 63 D CA 1.472 55.354 54.000 -0.197 0.000 0.921 63 D CB -0.121 40.593 40.800 -0.144 0.000 0.895 63 D HN 0.296 nan 8.370 nan 0.000 0.494 64 T N -1.189 113.283 114.554 -0.136 0.000 3.040 64 T HA -0.020 4.330 4.350 0.000 0.000 0.250 64 T C -0.130 174.575 174.700 0.008 0.000 1.058 64 T CA -0.273 61.772 62.100 -0.092 0.000 0.988 64 T CB 0.218 69.068 68.868 -0.031 0.000 0.993 64 T HN -0.046 nan 8.240 nan 0.000 0.519 65 D N 1.713 122.194 120.400 0.136 0.000 2.280 65 D HA 0.257 4.897 4.640 0.000 0.000 0.236 65 D C -1.691 174.744 176.300 0.226 0.000 1.082 65 D CA -2.335 51.768 54.000 0.172 0.000 0.834 65 D CB 2.192 43.144 40.800 0.253 0.000 1.100 65 D HN 0.045 nan 8.370 nan 0.000 0.486 66 P HA -0.056 nan 4.420 nan 0.000 0.231 66 P C 0.904 178.181 177.300 -0.038 0.000 1.158 66 P CA 0.351 63.515 63.100 0.107 0.000 0.763 66 P CB 0.222 31.950 31.700 0.046 0.000 0.805 67 A N -0.765 121.931 122.820 -0.207 0.000 2.067 67 A HA -0.086 4.234 4.320 0.000 0.000 0.219 67 A C 1.434 178.711 177.584 -0.511 0.000 1.158 67 A CA 1.031 52.803 52.037 -0.441 0.000 0.661 67 A CB -1.295 17.288 19.000 -0.694 0.000 0.801 67 A HN 0.131 nan 8.150 nan 0.000 0.452 68 F N -0.558 119.416 119.950 0.041 0.000 2.695 68 F HA 0.281 4.808 4.527 0.000 0.000 0.303 68 F C 0.746 176.353 175.800 -0.322 0.000 1.091 68 F CA -0.583 57.385 58.000 -0.054 0.000 1.300 68 F CB -0.161 38.887 39.000 0.080 0.000 1.071 68 F HN -0.035 nan 8.300 nan 0.000 0.578 69 K N 1.070 121.268 120.400 -0.336 0.000 2.466 69 K HA 0.287 4.607 4.320 0.000 0.000 0.278 69 K C 1.274 177.726 176.600 -0.247 0.000 1.048 69 K CA 1.113 57.086 56.287 -0.522 0.000 1.088 69 K CB -0.230 32.136 32.500 -0.223 0.000 0.884 69 K HN 0.404 nan 8.250 nan 0.000 0.478 70 G N 2.398 111.064 108.800 -0.223 0.000 2.168 70 G HA2 -0.314 3.646 3.960 0.000 0.000 0.257 70 G HA3 -0.314 3.646 3.960 0.000 0.000 0.257 70 G C 0.260 175.108 174.900 -0.086 0.000 0.997 70 G CA 0.177 45.208 45.100 -0.114 0.000 0.708 70 G HN 0.971 nan 8.290 nan 0.000 0.520 71 A N -0.129 122.645 122.820 -0.077 0.000 2.483 71 A HA 0.445 4.765 4.320 0.000 0.000 0.238 71 A C 0.642 178.189 177.584 -0.061 0.000 1.070 71 A CA 0.610 52.620 52.037 -0.045 0.000 0.770 71 A CB 0.338 19.343 19.000 0.009 0.000 1.008 71 A HN 0.552 nan 8.150 nan 0.000 0.497 72 D N 2.051 122.407 120.400 -0.073 0.000 2.346 72 D HA 0.149 4.789 4.640 0.000 0.000 0.260 72 D C 1.070 177.311 176.300 -0.098 0.000 1.252 72 D CA 0.455 54.400 54.000 -0.091 0.000 0.895 72 D CB 0.523 41.263 40.800 -0.099 0.000 1.097 72 D HN 0.326 nan 8.370 nan 0.000 0.489 73 S N 3.735 119.389 115.700 -0.075 0.000 2.440 73 S HA -0.163 4.307 4.470 0.000 0.000 0.238 73 S C 1.789 176.347 174.600 -0.070 0.000 1.010 73 S CA 0.772 58.949 58.200 -0.037 0.000 0.972 73 S CB 0.043 63.256 63.200 0.022 0.000 0.774 73 S HN 0.555 nan 8.310 nan 0.000 0.501 74 R N 0.760 121.195 120.500 -0.107 0.000 2.115 74 R HA -0.028 4.312 4.340 0.000 0.000 0.230 74 R C 2.244 178.492 176.300 -0.088 0.000 1.111 74 R CA 1.046 57.079 56.100 -0.112 0.000 0.976 74 R CB -0.126 30.064 30.300 -0.184 0.000 0.870 74 R HN 0.482 nan 8.270 nan 0.000 0.445 75 E N 0.564 120.703 120.200 -0.103 0.000 2.072 75 E HA -0.113 4.237 4.350 0.000 0.000 0.190 75 E C 1.939 178.461 176.600 -0.131 0.000 0.982 75 E CA 0.834 57.179 56.400 -0.090 0.000 0.803 75 E CB 0.061 29.709 29.700 -0.086 0.000 0.755 75 E HN 0.237 nan 8.360 nan 0.000 0.453 76 L N 0.527 121.594 121.223 -0.260 0.000 2.046 76 L HA -0.187 4.153 4.340 0.000 0.000 0.208 76 L C 2.550 179.369 176.870 -0.085 0.000 1.077 76 L CA 0.477 55.027 54.840 -0.483 0.000 0.747 76 L CB -0.561 41.047 42.059 -0.752 0.000 0.896 76 L HN 0.219 nan 8.230 nan 0.000 0.432 77 L N 0.234 121.445 121.223 -0.019 0.000 2.012 77 L HA -0.191 4.149 4.340 0.000 0.000 0.210 77 L C 2.765 179.718 176.870 0.138 0.000 1.073 77 L CA 1.747 56.629 54.840 0.069 0.000 0.748 77 L CB -0.528 41.542 42.059 0.018 0.000 0.891 77 L HN 0.081 nan 8.230 nan 0.000 0.431 78 R N -0.690 119.871 120.500 0.100 0.000 2.115 78 R HA -0.179 4.161 4.340 0.000 0.000 0.230 78 R C 2.187 178.613 176.300 0.209 0.000 1.111 78 R CA 1.288 57.490 56.100 0.170 0.000 0.976 78 R CB -0.290 30.071 30.300 0.102 0.000 0.870 78 R HN 0.446 nan 8.270 nan 0.000 0.445 79 E N 1.120 121.422 120.200 0.170 0.000 2.072 79 E HA -0.088 4.262 4.350 0.000 0.000 0.190 79 E C 1.799 178.561 176.600 0.269 0.000 0.982 79 E CA 1.491 58.020 56.400 0.215 0.000 0.803 79 E CB -0.142 29.702 29.700 0.240 0.000 0.755 79 E HN 0.260 nan 8.360 nan 0.000 0.453 80 A N 1.009 124.029 122.820 0.334 0.000 1.908 80 A HA -0.183 4.137 4.320 0.000 0.000 0.218 80 A C 2.269 180.012 177.584 0.265 0.000 1.181 80 A CA 1.460 53.663 52.037 0.276 0.000 0.627 80 A CB -1.391 17.780 19.000 0.285 0.000 0.818 80 A HN 0.698 nan 8.150 nan 0.000 0.445 81 W N 0.407 121.756 121.300 0.082 0.000 2.436 81 W HA -0.101 4.559 4.660 -0.000 0.000 0.284 81 W C 2.324 178.885 176.519 0.069 0.000 1.225 81 W CA 1.234 58.618 57.345 0.066 0.000 1.271 81 W CB -0.192 29.301 29.460 0.055 0.000 1.114 81 W HN 0.351 nan 8.180 nan 0.000 0.559 82 R N 0.698 121.210 120.500 0.020 0.000 2.083 82 R HA -0.195 4.145 4.340 0.000 0.000 0.237 82 R C 2.396 178.630 176.300 -0.109 0.000 1.137 82 R CA 1.794 57.846 56.100 -0.080 0.000 0.951 82 R CB -0.365 29.953 30.300 0.031 0.000 0.851 82 R HN 0.161 nan 8.270 nan 0.000 0.434 83 R N -0.194 120.288 120.500 -0.030 0.000 2.115 83 R HA -0.072 4.268 4.340 0.000 0.000 0.230 83 R C 2.316 178.586 176.300 -0.050 0.000 1.111 83 R CA 1.284 57.369 56.100 -0.025 0.000 0.976 83 R CB -0.217 30.088 30.300 0.008 0.000 0.870 83 R HN 0.294 nan 8.270 nan 0.000 0.445 84 I N 0.702 121.221 120.570 -0.084 0.000 2.286 84 I HA -0.240 3.930 4.170 0.000 0.000 0.245 84 I C 2.470 178.495 176.117 -0.153 0.000 1.104 84 I CA 1.222 62.481 61.300 -0.069 0.000 1.397 84 I CB -0.152 37.818 38.000 -0.051 0.000 1.072 84 I HN 0.179 nan 8.210 nan 0.000 0.417 85 Q N 0.459 119.987 119.800 -0.453 0.000 2.119 85 Q HA -0.144 4.196 4.340 0.000 0.000 0.201 85 Q C 2.362 178.230 176.000 -0.220 0.000 0.972 85 Q CA 1.529 57.065 55.803 -0.444 0.000 0.847 85 Q CB -0.210 28.153 28.738 -0.626 0.000 0.903 85 Q HN 0.556 nan 8.270 nan 0.000 0.433 86 A N 1.013 123.737 122.820 -0.161 0.000 2.178 86 A HA -0.134 4.186 4.320 0.000 0.000 0.218 86 A C 1.663 179.197 177.584 -0.085 0.000 1.157 86 A CA 1.003 52.980 52.037 -0.100 0.000 0.689 86 A CB -0.080 18.880 19.000 -0.067 0.000 0.787 86 A HN 0.125 nan 8.150 nan 0.000 0.465 87 K N -1.772 118.585 120.400 -0.072 0.000 2.374 87 K HA 0.245 4.565 4.320 0.000 0.000 0.196 87 K C 1.018 177.455 176.600 -0.272 0.000 1.023 87 K CA 0.502 56.744 56.287 -0.075 0.000 1.103 87 K CB 0.198 32.755 32.500 0.095 0.000 0.848 87 K HN 0.581 nan 8.250 nan 0.000 0.528 88 G N 0.514 109.148 108.800 -0.277 0.000 2.201 88 G HA2 -0.230 3.730 3.960 0.000 0.000 0.212 88 G HA3 -0.230 3.730 3.960 0.000 0.000 0.212 88 G C -0.331 174.338 174.900 -0.384 0.000 0.994 88 G CA -0.499 44.386 45.100 -0.358 0.000 0.644 88 G HN 0.164 nan 8.290 nan 0.000 0.508 89 Y N 2.215 122.452 120.300 -0.106 0.000 2.309 89 Y HA 0.551 5.101 4.550 0.000 0.000 0.327 89 Y C 1.249 177.097 175.900 -0.088 0.000 1.172 89 Y CA 0.425 58.482 58.100 -0.072 0.000 1.280 89 Y CB 1.295 39.726 38.460 -0.048 0.000 1.234 89 Y HN 0.280 nan 8.280 nan 0.000 0.512 90 T N 0.153 114.838 114.554 0.220 0.000 2.930 90 T HA 0.575 4.925 4.350 0.000 0.000 0.290 90 T C -0.986 173.964 174.700 0.417 0.000 1.052 90 T CA -1.046 61.219 62.100 0.275 0.000 1.017 90 T CB 1.528 70.504 68.868 0.179 0.000 1.137 90 T HN 0.432 nan 8.240 nan 0.000 0.511 91 L N 1.567 123.079 121.223 0.483 0.000 2.349 91 L HA 0.629 4.969 4.340 0.000 0.000 0.275 91 L C 1.020 177.993 176.870 0.172 0.000 1.115 91 L CA 0.540 55.566 54.840 0.310 0.000 0.820 91 L CB 0.657 42.782 42.059 0.111 0.000 1.135 91 L HN 0.981 nan 8.230 nan 0.000 0.445 92 G N 3.773 112.648 108.800 0.125 0.000 2.695 92 G HA2 0.099 4.059 3.960 0.000 0.000 0.219 92 G HA3 0.099 4.059 3.960 0.000 0.000 0.219 92 G C -0.040 174.891 174.900 0.051 0.000 1.295 92 G CA 0.445 45.596 45.100 0.084 0.000 0.882 92 G HN 0.773 nan 8.290 nan 0.000 0.570 93 N N -1.192 117.528 118.700 0.034 0.000 2.710 93 N HA 0.402 5.142 4.740 0.000 0.000 0.257 93 N C -1.250 174.257 175.510 -0.006 0.000 1.327 93 N CA -0.253 52.803 53.050 0.010 0.000 0.861 93 N CB 2.299 40.797 38.487 0.017 0.000 1.532 93 N HN 0.710 nan 8.380 nan 0.000 0.499 94 V N -2.127 117.771 119.914 -0.025 0.000 2.864 94 V HA 0.792 4.912 4.120 0.000 0.000 0.314 94 V C -1.238 174.844 176.094 -0.019 0.000 1.073 94 V CA -0.596 61.686 62.300 -0.030 0.000 0.956 94 V CB 1.698 33.484 31.823 -0.062 0.000 1.023 94 V HN 0.878 nan 8.190 nan 0.000 0.435 95 D N 1.343 121.735 120.400 -0.013 0.000 2.936 95 D HA 0.663 5.303 4.640 0.000 0.000 0.238 95 D C -1.335 174.959 176.300 -0.009 0.000 1.248 95 D CA -0.130 53.866 54.000 -0.006 0.000 0.903 95 D CB 2.207 43.012 40.800 0.008 0.000 1.544 95 D HN 0.647 nan 8.370 nan 0.000 0.543 96 V N 2.596 122.502 119.914 -0.014 0.000 2.680 96 V HA 0.671 4.791 4.120 0.000 0.000 0.309 96 V C -0.101 175.987 176.094 -0.010 0.000 1.052 96 V CA -0.616 61.673 62.300 -0.019 0.000 0.908 96 V CB 2.188 33.993 31.823 -0.030 0.000 1.001 96 V HN 0.677 nan 8.190 nan 0.000 0.431 97 T N 5.270 119.819 114.554 -0.008 0.000 2.864 97 T HA 0.597 4.947 4.350 0.000 0.000 0.299 97 T C -0.390 174.302 174.700 -0.013 0.000 1.011 97 T CA -0.122 61.978 62.100 0.001 0.000 0.975 97 T CB 0.737 69.621 68.868 0.026 0.000 0.962 97 T HN 0.371 nan 8.240 nan 0.000 0.448 98 I N 3.799 124.356 120.570 -0.022 0.000 2.365 98 I HA 0.434 4.604 4.170 0.000 0.000 0.291 98 I C -0.161 175.938 176.117 -0.029 0.000 1.004 98 I CA -0.579 60.698 61.300 -0.037 0.000 1.311 98 I CB 0.999 38.976 38.000 -0.039 0.000 1.401 98 I HN 0.485 nan 8.210 nan 0.000 0.491 99 I N 6.355 126.901 120.570 -0.040 0.000 2.382 99 I HA 0.704 4.874 4.170 0.000 0.000 0.285 99 I C -0.247 175.838 176.117 -0.053 0.000 1.007 99 I CA -0.239 61.038 61.300 -0.040 0.000 1.142 99 I CB 1.441 39.422 38.000 -0.033 0.000 1.289 99 I HN 0.665 nan 8.210 nan 0.000 0.453 100 A N 4.443 127.242 122.820 -0.035 0.000 2.555 100 A HA 0.439 4.759 4.320 0.000 0.000 0.297 100 A C -0.158 177.430 177.584 0.006 0.000 1.060 100 A CA -0.475 51.557 52.037 -0.009 0.000 0.710 100 A CB 1.911 20.903 19.000 -0.013 0.000 1.282 100 A HN 0.549 nan 8.150 nan 0.000 0.399 101 Q N 0.808 120.632 119.800 0.041 0.000 2.123 101 Q HA 0.444 4.784 4.340 0.000 0.000 0.199 101 Q C 0.537 176.556 176.000 0.030 0.000 0.966 101 Q CA 2.254 58.081 55.803 0.040 0.000 0.845 101 Q CB 0.158 28.938 28.738 0.069 0.000 0.907 101 Q HN 1.749 nan 8.270 nan 0.000 0.439 102 A N -0.514 122.317 122.820 0.017 0.000 2.608 102 A HA 0.610 4.930 4.320 0.000 0.000 0.292 102 A C -2.778 174.595 177.584 -0.351 0.000 1.066 102 A CA -1.199 50.794 52.037 -0.073 0.000 0.676 102 A CB 0.832 19.862 19.000 0.050 0.000 1.277 102 A HN 0.074 nan 8.150 nan 0.000 0.413 103 P HA 0.277 nan 4.420 nan 0.000 0.277 103 P C -0.854 176.400 177.300 -0.077 0.000 1.271 103 P CA -0.255 62.689 63.100 -0.259 0.000 0.795 103 P CB 0.516 32.067 31.700 -0.249 0.000 1.101 104 K N 0.744 121.152 120.400 0.013 0.000 2.416 104 K HA 0.123 4.443 4.320 0.000 0.000 0.283 104 K C 1.308 177.969 176.600 0.101 0.000 1.037 104 K CA -0.001 56.310 56.287 0.040 0.000 0.995 104 K CB 0.266 32.787 32.500 0.036 0.000 0.938 104 K HN 0.361 nan 8.250 nan 0.000 0.475 105 M N 2.497 122.141 119.600 0.074 0.000 2.567 105 M HA -0.027 4.453 4.480 0.000 0.000 0.261 105 M C 1.649 178.002 176.300 0.089 0.000 1.180 105 M CA 0.489 55.859 55.300 0.117 0.000 1.143 105 M CB -0.626 31.997 32.600 0.039 0.000 1.319 105 M HN 0.566 nan 8.290 nan 0.000 0.490 106 L N 2.300 123.533 121.223 0.018 0.000 2.021 106 L HA -0.139 4.201 4.340 0.000 0.000 0.215 106 L C -0.729 176.092 176.870 -0.081 0.000 1.074 106 L CA 2.572 57.397 54.840 -0.025 0.000 0.760 106 L CB -1.831 40.209 42.059 -0.032 0.000 0.889 106 L HN 0.107 nan 8.230 nan 0.000 0.433 107 P HA -0.138 nan 4.420 nan 0.000 0.220 107 P C 1.009 178.095 177.300 -0.358 0.000 1.148 107 P CA 1.527 64.439 63.100 -0.312 0.000 0.803 107 P CB -0.238 31.186 31.700 -0.459 0.000 0.782 108 H N -1.833 117.214 119.070 -0.039 0.000 2.563 108 H HA 0.208 4.764 4.556 0.000 0.000 0.264 108 H C 2.037 177.328 175.328 -0.062 0.000 0.957 108 H CA 0.263 56.283 56.048 -0.047 0.000 1.173 108 H CB -0.179 29.565 29.762 -0.030 0.000 1.420 108 H HN 0.185 nan 8.280 nan 0.000 0.551 109 I N 1.457 122.044 120.570 0.028 0.000 2.163 109 I HA -0.175 3.995 4.170 0.000 0.000 0.243 109 I C -0.527 175.563 176.117 -0.044 0.000 1.085 109 I CA 1.063 62.361 61.300 -0.004 0.000 1.347 109 I CB -1.051 36.942 38.000 -0.012 0.000 1.044 109 I HN 0.154 nan 8.210 nan 0.000 0.408 110 P HA -0.231 nan 4.420 nan 0.000 0.216 110 P C 1.500 178.713 177.300 -0.146 0.000 1.153 110 P CA 1.364 64.407 63.100 -0.095 0.000 0.858 110 P CB 0.018 31.663 31.700 -0.092 0.000 0.789 111 Q N -0.904 118.796 119.800 -0.168 0.000 2.119 111 Q HA -0.074 4.266 4.340 0.000 0.000 0.201 111 Q C 2.074 177.839 176.000 -0.392 0.000 0.972 111 Q CA 1.621 57.222 55.803 -0.336 0.000 0.847 111 Q CB -0.941 27.614 28.738 -0.306 0.000 0.903 111 Q HN 0.182 nan 8.270 nan 0.000 0.433 112 M N -0.553 118.963 119.600 -0.140 0.000 2.080 112 M HA -0.213 4.268 4.480 0.000 0.000 0.260 112 M C 2.118 178.403 176.300 -0.024 0.000 1.068 112 M CA 1.832 57.126 55.300 -0.009 0.000 1.109 112 M CB -0.244 32.367 32.600 0.017 0.000 1.342 112 M HN 0.137 nan 8.290 nan 0.000 0.405 113 R N -0.415 120.040 120.500 -0.075 0.000 2.092 113 R HA -0.077 4.263 4.340 0.000 0.000 0.231 113 R C 2.165 178.406 176.300 -0.099 0.000 1.119 113 R CA 1.153 57.207 56.100 -0.078 0.000 0.970 113 R CB -0.598 29.651 30.300 -0.086 0.000 0.864 113 R HN 0.244 nan 8.270 nan 0.000 0.440 114 V N 0.805 120.623 119.914 -0.160 0.000 2.295 114 V HA -0.255 3.865 4.120 0.000 0.000 0.246 114 V C 2.072 178.148 176.094 -0.031 0.000 1.049 114 V CA 1.748 63.949 62.300 -0.165 0.000 1.024 114 V CB -0.537 31.120 31.823 -0.276 0.000 0.648 114 V HN 0.119 nan 8.190 nan 0.000 0.447 115 F N -0.078 119.837 119.950 -0.059 0.000 2.075 115 F HA -0.122 4.405 4.527 0.000 0.000 0.297 115 F C 2.233 177.989 175.800 -0.073 0.000 1.113 115 F CA 1.150 59.116 58.000 -0.056 0.000 1.218 115 F CB -1.049 37.921 39.000 -0.050 0.000 0.984 115 F HN 0.077 nan 8.300 nan 0.000 0.472 116 I N -0.180 120.460 120.570 0.116 0.000 2.179 116 I HA -0.312 3.858 4.170 0.000 0.000 0.242 116 I C 2.608 178.686 176.117 -0.065 0.000 1.088 116 I CA 1.382 62.678 61.300 -0.006 0.000 1.357 116 I CB -0.814 37.165 38.000 -0.034 0.000 1.051 116 I HN 0.068 nan 8.210 nan 0.000 0.409 117 A N 0.100 122.883 122.820 -0.061 0.000 1.940 117 A HA -0.252 4.068 4.320 0.000 0.000 0.219 117 A C 2.231 179.783 177.584 -0.054 0.000 1.176 117 A CA 1.857 53.843 52.037 -0.085 0.000 0.631 117 A CB -0.604 18.329 19.000 -0.112 0.000 0.814 117 A HN 0.453 nan 8.150 nan 0.000 0.446 118 E N -0.353 119.843 120.200 -0.007 0.000 2.047 118 E HA -0.178 4.172 4.350 0.000 0.000 0.191 118 E C 1.407 178.015 176.600 0.013 0.000 0.987 118 E CA 1.170 57.585 56.400 0.025 0.000 0.799 118 E CB -0.114 29.633 29.700 0.078 0.000 0.752 118 E HN 0.512 nan 8.360 nan 0.000 0.449 119 D N 0.123 120.516 120.400 -0.012 0.000 2.178 119 D HA -0.109 4.531 4.640 0.000 0.000 0.201 119 D C 1.529 177.760 176.300 -0.114 0.000 0.980 119 D CA 0.898 54.878 54.000 -0.034 0.000 0.842 119 D CB 0.118 40.886 40.800 -0.052 0.000 0.948 119 D HN 0.201 nan 8.370 nan 0.000 0.472 120 L N -0.895 120.178 121.223 -0.249 0.000 2.640 120 L HA 0.254 4.594 4.340 0.000 0.000 0.230 120 L C 1.264 178.029 176.870 -0.175 0.000 1.123 120 L CA 0.095 54.577 54.840 -0.598 0.000 0.900 120 L CB 0.166 41.756 42.059 -0.781 0.000 1.146 120 L HN 0.019 nan 8.230 nan 0.000 0.484 121 G N 1.199 110.003 108.800 0.006 0.000 2.225 121 G HA2 -0.323 3.637 3.960 0.000 0.000 0.267 121 G HA3 -0.323 3.637 3.960 0.000 0.000 0.267 121 G C 0.322 175.275 174.900 0.089 0.000 1.024 121 G CA 0.443 45.606 45.100 0.105 0.000 0.784 121 G HN 0.528 nan 8.290 nan 0.000 0.507 122 C N -2.250 117.063 119.300 0.021 0.000 2.564 122 C HA 0.884 5.344 4.460 0.000 0.000 0.381 122 C C 0.838 175.862 174.990 0.057 0.000 1.297 122 C CA -1.506 57.539 59.018 0.046 0.000 1.846 122 C CB 1.479 29.218 27.740 -0.003 0.000 2.198 122 C HN 0.529 nan 8.230 nan 0.000 0.507 123 H N 0.147 119.217 119.070 -0.000 0.000 2.505 123 H HA 0.227 4.783 4.556 0.000 0.000 0.351 123 H C 0.970 176.288 175.328 -0.016 0.000 1.151 123 H CA -0.031 56.015 56.048 -0.004 0.000 1.339 123 H CB 1.215 30.979 29.762 0.003 0.000 1.483 123 H HN 0.808 nan 8.280 nan 0.000 0.558 124 M N 2.045 121.294 119.600 -0.585 0.000 2.195 124 M HA -0.220 4.260 4.480 0.000 0.000 0.260 124 M C 1.190 177.446 176.300 -0.073 0.000 1.066 124 M CA 1.898 57.010 55.300 -0.313 0.000 1.089 124 M CB -0.289 32.075 32.600 -0.394 0.000 1.377 124 M HN 0.657 nan 8.290 nan 0.000 0.411 125 D N 0.085 120.570 120.400 0.142 0.000 2.310 125 D HA -0.135 4.505 4.640 0.000 0.000 0.212 125 D C 0.779 177.129 176.300 0.083 0.000 0.965 125 D CA 0.866 54.964 54.000 0.163 0.000 0.879 125 D CB 0.141 41.090 40.800 0.249 0.000 0.921 125 D HN 0.262 nan 8.370 nan 0.000 0.510 126 D N -0.468 119.971 120.400 0.065 0.000 2.328 126 D HA 0.062 4.702 4.640 0.000 0.000 0.221 126 D C -0.521 175.773 176.300 -0.010 0.000 1.072 126 D CA 0.174 54.191 54.000 0.028 0.000 0.850 126 D CB 0.906 41.725 40.800 0.031 0.000 0.922 126 D HN 0.020 nan 8.370 nan 0.000 0.516 127 V N 1.143 121.045 119.914 -0.020 0.000 2.525 127 V HA 0.299 4.419 4.120 0.000 0.000 0.299 127 V C -0.457 175.619 176.094 -0.029 0.000 1.034 127 V CA -0.982 61.294 62.300 -0.040 0.000 0.863 127 V CB 2.050 33.835 31.823 -0.063 0.000 0.999 127 V HN -0.108 nan 8.190 nan 0.000 0.423 128 N N 2.980 121.666 118.700 -0.024 0.000 2.284 128 N HA 0.780 5.520 4.740 0.000 0.000 0.300 128 N C -1.381 174.117 175.510 -0.020 0.000 1.047 128 N CA -0.334 52.706 53.050 -0.018 0.000 0.821 128 N CB 2.125 40.608 38.487 -0.008 0.000 1.337 128 N HN 0.411 nan 8.380 nan 0.000 0.482 129 V N 2.652 122.555 119.914 -0.019 0.000 2.789 129 V HA 0.593 4.713 4.120 0.000 0.000 0.311 129 V C -0.598 175.488 176.094 -0.013 0.000 1.073 129 V CA -0.737 61.553 62.300 -0.017 0.000 0.921 129 V CB 1.730 33.542 31.823 -0.019 0.000 1.009 129 V HN 0.811 nan 8.190 nan 0.000 0.426 130 K N 2.846 123.241 120.400 -0.010 0.000 2.533 130 K HA 0.970 5.290 4.320 0.000 0.000 0.272 130 K C -1.284 175.312 176.600 -0.007 0.000 0.985 130 K CA -0.829 55.454 56.287 -0.007 0.000 0.876 130 K CB 2.740 35.238 32.500 -0.003 0.000 1.452 130 K HN 0.848 nan 8.250 nan 0.000 0.439 131 A N 0.617 123.434 122.820 -0.006 0.000 2.435 131 A HA 0.753 5.073 4.320 0.000 0.000 0.304 131 A C -1.148 176.433 177.584 -0.006 0.000 1.064 131 A CA -0.617 51.415 52.037 -0.007 0.000 0.727 131 A CB 2.205 21.202 19.000 -0.006 0.000 1.284 131 A HN 0.736 nan 8.150 nan 0.000 0.415 132 T N -0.183 114.367 114.554 -0.008 0.000 2.843 132 T HA 0.721 5.071 4.350 0.000 0.000 0.302 132 T C -0.026 174.666 174.700 -0.013 0.000 1.232 132 T CA 0.335 62.431 62.100 -0.007 0.000 1.009 132 T CB 1.499 70.365 68.868 -0.003 0.000 1.254 132 T HN 1.543 nan 8.240 nan 0.000 0.504 133 T N -0.683 113.864 114.554 -0.012 0.000 2.923 133 T HA 0.531 4.881 4.350 0.000 0.000 0.281 133 T C 0.879 175.564 174.700 -0.025 0.000 0.995 133 T CA 0.016 62.106 62.100 -0.016 0.000 0.985 133 T CB 1.008 69.872 68.868 -0.007 0.000 1.114 133 T HN 0.740 nan 8.240 nan 0.000 0.548 134 T N -1.412 113.120 114.554 -0.037 0.000 3.258 134 T HA 0.270 4.620 4.350 0.000 0.000 0.263 134 T C -0.029 174.655 174.700 -0.027 0.000 0.983 134 T CA -0.616 61.459 62.100 -0.042 0.000 0.907 134 T CB -0.610 68.211 68.868 -0.079 0.000 1.096 134 T HN 0.741 nan 8.240 nan 0.000 0.556 135 E N 2.091 122.283 120.200 -0.014 0.000 2.328 135 E HA -0.218 4.132 4.350 0.000 0.000 0.233 135 E C 0.281 176.880 176.600 -0.003 0.000 1.219 135 E CA 0.623 57.019 56.400 -0.006 0.000 0.717 135 E CB -1.414 28.283 29.700 -0.005 0.000 1.210 135 E HN 0.665 nan 8.360 nan 0.000 0.381 136 K N -2.632 117.767 120.400 -0.001 0.000 3.500 136 K HA -0.201 4.120 4.320 0.000 0.000 0.313 136 K C 0.389 176.991 176.600 0.003 0.000 1.338 136 K CA 1.044 57.335 56.287 0.007 0.000 0.963 136 K CB -1.562 30.946 32.500 0.013 0.000 1.267 136 K HN 0.362 nan 8.250 nan 0.000 0.448 137 L N 0.668 121.883 121.223 -0.013 0.000 2.334 137 L HA 0.566 4.906 4.340 0.000 0.000 0.275 137 L C 1.289 178.133 176.870 -0.044 0.000 1.036 137 L CA 0.436 55.267 54.840 -0.016 0.000 0.807 137 L CB 1.568 43.617 42.059 -0.016 0.000 1.231 137 L HN 0.384 nan 8.230 nan 0.000 0.438 138 G N 1.647 110.436 108.800 -0.017 0.000 2.796 138 G HA2 -0.341 3.619 3.960 0.000 0.000 0.226 138 G HA3 -0.341 3.619 3.960 0.000 0.000 0.226 138 G C 0.142 175.031 174.900 -0.018 0.000 1.381 138 G CA 0.367 45.452 45.100 -0.026 0.000 0.867 138 G HN 0.856 nan 8.290 nan 0.000 0.552 139 F N -0.579 119.404 119.950 0.055 0.000 2.216 139 F HA -0.002 4.525 4.527 0.000 0.000 0.300 139 F C 2.714 178.559 175.800 0.075 0.000 1.085 139 F CA 2.343 60.379 58.000 0.061 0.000 1.326 139 F CB -1.204 37.826 39.000 0.050 0.000 1.027 139 F HN 0.800 nan 8.300 nan 0.000 0.497 140 T N -2.071 112.205 114.554 -0.464 0.000 2.857 140 T HA 0.075 4.425 4.350 0.000 0.000 0.266 140 T C 2.220 176.907 174.700 -0.022 0.000 1.048 140 T CA 0.885 62.875 62.100 -0.184 0.000 1.139 140 T CB -1.350 67.331 68.868 -0.313 0.000 0.874 140 T HN 0.402 nan 8.240 nan 0.000 0.455 141 G N 1.542 110.305 108.800 -0.062 0.000 2.408 141 G HA2 -0.128 3.832 3.960 0.000 0.000 0.217 141 G HA3 -0.128 3.832 3.960 0.000 0.000 0.217 141 G C 1.768 176.698 174.900 0.050 0.000 1.150 141 G CA -0.005 45.093 45.100 -0.003 0.000 0.776 141 G HN 0.513 nan 8.290 nan 0.000 0.542 142 R N 0.329 120.874 120.500 0.076 0.000 2.328 142 R HA 0.183 4.523 4.340 0.000 0.000 0.200 142 R C 1.607 177.996 176.300 0.149 0.000 0.983 142 R CA 0.379 56.541 56.100 0.103 0.000 1.062 142 R CB -0.095 30.273 30.300 0.112 0.000 0.956 142 R HN 0.353 nan 8.270 nan 0.000 0.479 143 G N 1.617 110.533 108.800 0.194 0.000 2.221 143 G HA2 -0.309 3.651 3.960 0.000 0.000 0.265 143 G HA3 -0.309 3.651 3.960 0.000 0.000 0.265 143 G C 0.396 175.578 174.900 0.470 0.000 1.041 143 G CA 0.508 45.791 45.100 0.306 0.000 0.807 143 G HN 0.473 nan 8.290 nan 0.000 0.502 144 E N -0.855 119.597 120.200 0.419 0.000 2.318 144 E HA 0.399 4.749 4.350 0.000 0.000 0.193 144 E C 1.547 178.360 176.600 0.356 0.000 0.998 144 E CA 0.680 57.319 56.400 0.399 0.000 0.859 144 E CB 0.375 30.251 29.700 0.293 0.000 0.812 144 E HN 0.876 nan 8.360 nan 0.000 0.492 145 G N -0.004 108.938 108.800 0.237 0.000 2.428 145 G HA2 0.458 4.418 3.960 0.000 0.000 0.304 145 G HA3 0.458 4.418 3.960 0.000 0.000 0.304 145 G C -1.685 173.077 174.900 -0.230 0.000 1.303 145 G CA -0.918 43.995 45.100 -0.311 0.000 0.825 145 G HN -0.025 nan 8.290 nan 0.000 0.484 146 I N 0.484 120.880 120.570 -0.291 0.000 2.608 146 I HA 0.669 4.839 4.170 0.000 0.000 0.295 146 I C 0.186 176.274 176.117 -0.049 0.000 1.049 146 I CA -1.011 60.197 61.300 -0.154 0.000 1.063 146 I CB 2.131 39.991 38.000 -0.234 0.000 1.248 146 I HN 0.780 nan 8.210 nan 0.000 0.424 147 A N 4.626 127.415 122.820 -0.052 0.000 2.374 147 A HA 0.839 5.159 4.320 0.000 0.000 0.317 147 A C -1.245 176.234 177.584 -0.176 0.000 1.094 147 A CA -0.375 51.587 52.037 -0.125 0.000 0.765 147 A CB 1.548 20.539 19.000 -0.015 0.000 1.268 147 A HN 0.776 nan 8.150 nan 0.000 0.438 148 C N 0.894 120.013 119.300 -0.303 0.000 2.783 148 C HA 0.686 5.146 4.460 0.000 0.000 0.312 148 C C -0.383 174.493 174.990 -0.190 0.000 1.182 148 C CA -0.624 58.282 59.018 -0.187 0.000 1.432 148 C CB 1.502 29.155 27.740 -0.144 0.000 1.933 148 C HN 0.921 nan 8.230 nan 0.000 0.473 149 E N 0.980 121.161 120.200 -0.032 0.000 2.263 149 E HA 0.796 5.146 4.350 0.000 0.000 0.264 149 E C -0.747 175.820 176.600 -0.055 0.000 0.923 149 E CA -0.534 55.872 56.400 0.010 0.000 0.802 149 E CB 2.485 32.278 29.700 0.155 0.000 1.228 149 E HN 0.799 nan 8.360 nan 0.000 0.417 150 A N 0.922 123.660 122.820 -0.137 0.000 2.549 150 A HA 0.634 4.954 4.320 0.000 0.000 0.297 150 A C -0.919 176.605 177.584 -0.099 0.000 1.061 150 A CA -0.729 51.255 52.037 -0.089 0.000 0.690 150 A CB 1.490 20.444 19.000 -0.077 0.000 1.287 150 A HN 0.377 nan 8.150 nan 0.000 0.402 151 V N -1.659 118.248 119.914 -0.012 0.000 2.914 151 V HA 1.025 5.145 4.120 0.000 0.000 0.314 151 V C -0.071 176.032 176.094 0.016 0.000 1.084 151 V CA -0.303 62.017 62.300 0.032 0.000 0.963 151 V CB 1.214 33.088 31.823 0.085 0.000 1.025 151 V HN 2.265 nan 8.190 nan 0.000 0.432 152 A N 3.273 126.108 122.820 0.025 0.000 2.498 152 A HA 0.923 5.243 4.320 0.000 0.000 0.298 152 A C -1.638 175.963 177.584 0.028 0.000 1.075 152 A CA -0.663 51.384 52.037 0.017 0.000 0.714 152 A CB 1.915 20.920 19.000 0.008 0.000 1.299 152 A HN 1.320 nan 8.150 nan 0.000 0.407 153 L N 1.787 123.030 121.223 0.033 0.000 2.376 153 L HA 0.681 5.021 4.340 0.000 0.000 0.275 153 L C -1.069 175.842 176.870 0.069 0.000 0.987 153 L CA -0.190 54.677 54.840 0.044 0.000 0.828 153 L CB 1.211 43.297 42.059 0.045 0.000 1.249 153 L HN 0.684 nan 8.230 nan 0.000 0.409 154 L N 5.071 126.338 121.223 0.072 0.000 2.334 154 L HA 0.626 4.966 4.340 0.000 0.000 0.270 154 L C -0.685 176.292 176.870 0.179 0.000 1.018 154 L CA -0.782 54.140 54.840 0.136 0.000 0.811 154 L CB 2.010 44.099 42.059 0.051 0.000 1.271 154 L HN 0.452 nan 8.230 nan 0.000 0.443 155 I N 1.161 121.876 120.570 0.242 0.000 2.465 155 I HA 0.275 4.445 4.170 0.000 0.000 0.291 155 I C 0.289 176.554 176.117 0.246 0.000 1.014 155 I CA -0.348 61.074 61.300 0.205 0.000 1.093 155 I CB 2.202 40.286 38.000 0.139 0.000 1.267 155 I HN 0.606 nan 8.210 nan 0.000 0.431 156 K N 5.287 125.793 120.400 0.178 0.000 2.139 156 K HA 0.697 5.017 4.320 0.000 0.000 0.217 156 K C 0.218 176.795 176.600 -0.038 0.000 1.025 156 K CA 0.694 56.963 56.287 -0.031 0.000 0.947 156 K CB 0.364 32.788 32.500 -0.127 0.000 0.897 156 K HN 0.771 nan 8.250 nan 0.000 0.457 157 A N 0.000 122.807 122.820 -0.022 0.000 2.254 157 A HA 0.000 4.320 4.320 0.000 0.000 0.244 157 A CA 0.000 nan 52.037 nan 0.000 0.836 157 A CB 0.000 19.000 19.000 0.000 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486