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 1im6_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVAYIAIGSN LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPLGPQDQ DATA SEQUENCE PDYLNAAVAL ETSLAPEELL NHTQRIELQQ GAVRKAERWG PRTLDLDIML DATA SEQUENCE FGNEVINTER LTVPHYDMKN RGFMLWPLFE IAPELVFPDG EMLRQILHTR DATA SEQUENCE AFDKLNKW 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.467 174.700 -0.389 0.000 1.109 1 T CA 0.000 61.931 62.100 -0.281 0.000 1.349 1 T CB 0.000 68.625 68.868 -0.404 0.000 0.612 2 V N 2.384 122.063 119.914 -0.393 0.000 2.383 2 V HA 0.780 4.602 4.120 -0.496 0.000 0.275 2 V C 0.384 176.144 176.094 -0.556 0.000 1.036 2 V CA -0.441 61.588 62.300 -0.450 0.000 0.889 2 V CB 1.069 32.661 31.823 -0.384 0.000 0.985 2 V HN 1.112 nan 8.190 nan 0.000 0.459 3 A N 4.917 127.406 122.820 -0.551 0.000 2.337 3 A HA 0.822 4.844 4.320 -0.496 0.000 0.329 3 A C -1.321 176.011 177.584 -0.420 0.000 1.146 3 A CA -0.488 51.323 52.037 -0.376 0.000 0.800 3 A CB 0.769 19.671 19.000 -0.162 0.000 1.220 3 A HN 0.710 nan 8.150 nan 0.000 0.472 4 Y N 1.452 121.726 120.300 -0.042 0.000 2.335 4 Y HA 0.558 4.806 4.550 -0.503 0.000 0.339 4 Y C -0.007 175.901 175.900 0.013 0.000 0.987 4 Y CA -0.092 57.991 58.100 -0.028 0.000 1.140 4 Y CB 1.344 39.773 38.460 -0.051 0.000 1.173 4 Y HN 0.471 nan 8.280 nan 0.000 0.486 5 I N 3.094 123.740 120.570 0.127 0.000 2.433 5 I HA 0.607 4.479 4.170 -0.496 0.000 0.292 5 I C -0.352 175.820 176.117 0.091 0.000 1.001 5 I CA -0.898 60.461 61.300 0.097 0.000 1.119 5 I CB 1.749 39.789 38.000 0.065 0.000 1.289 5 I HN 0.664 nan 8.210 nan 0.000 0.438 6 A N 7.752 130.612 122.820 0.068 0.000 2.274 6 A HA 0.771 4.793 4.320 -0.496 0.000 0.309 6 A C -0.448 177.175 177.584 0.066 0.000 1.226 6 A CA -0.368 51.705 52.037 0.060 0.000 0.853 6 A CB 0.223 19.232 19.000 0.015 0.000 1.146 6 A HN 0.655 nan 8.150 nan 0.000 0.518 7 I N 2.205 122.817 120.570 0.069 0.000 2.404 7 I HA 0.615 4.487 4.170 -0.496 0.000 0.293 7 I C 0.626 176.769 176.117 0.044 0.000 0.992 7 I CA -0.404 60.920 61.300 0.040 0.000 1.149 7 I CB 2.178 40.177 38.000 -0.001 0.000 1.315 7 I HN 0.696 nan 8.210 nan 0.000 0.446 8 G N 2.817 111.644 108.800 0.044 0.000 2.682 8 G HA2 0.595 4.257 3.960 -0.496 0.000 0.300 8 G HA3 0.595 4.257 3.960 -0.496 0.000 0.300 8 G C -1.559 173.386 174.900 0.074 0.000 1.391 8 G CA -0.450 44.694 45.100 0.073 0.000 0.990 8 G HN 0.503 nan 8.290 nan 0.000 0.501 9 S N 0.122 115.858 115.700 0.059 0.000 2.562 9 S HA 0.424 4.597 4.470 -0.496 0.000 0.274 9 S C -0.322 174.162 174.600 -0.194 0.000 1.160 9 S CA -0.682 57.482 58.200 -0.060 0.000 0.933 9 S CB 1.168 64.286 63.200 -0.137 0.000 1.100 9 S HN 0.889 nan 8.310 nan 0.000 0.468 10 N N 4.583 123.062 118.700 -0.368 0.000 2.200 10 N HA 0.229 4.671 4.740 -0.496 0.000 0.224 10 N C 0.153 175.518 175.510 -0.241 0.000 1.179 10 N CA -0.301 52.481 53.050 -0.446 0.000 0.877 10 N CB -0.310 37.596 38.487 -0.968 0.000 1.072 10 N HN 0.503 nan 8.380 nan 0.000 0.519 11 L N 0.280 121.398 121.223 -0.175 0.000 2.416 11 L HA 0.293 4.335 4.340 -0.496 0.000 0.212 11 L C 1.980 178.797 176.870 -0.088 0.000 1.200 11 L CA -0.023 54.745 54.840 -0.119 0.000 0.841 11 L CB -0.130 41.870 42.059 -0.098 0.000 1.299 11 L HN 0.115 nan 8.230 nan 0.000 0.538 12 A N -0.029 122.753 122.820 -0.064 0.000 2.200 12 A HA -0.204 3.818 4.320 -0.496 0.000 0.210 12 A C 1.088 178.662 177.584 -0.018 0.000 1.266 12 A CA 1.980 53.995 52.037 -0.038 0.000 0.839 12 A CB -0.951 18.027 19.000 -0.037 0.000 0.813 12 A HN 0.578 nan 8.150 nan 0.000 0.520 13 S N 0.752 116.441 115.700 -0.019 0.000 2.474 13 S HA 0.465 4.637 4.470 -0.496 0.000 0.320 13 S C -2.058 172.508 174.600 -0.056 0.000 1.067 13 S CA -0.947 57.255 58.200 0.003 0.000 1.127 13 S CB 1.267 64.476 63.200 0.015 0.000 0.971 13 S HN 0.289 nan 8.310 nan 0.000 0.472 14 P HA -0.100 nan 4.420 nan 0.000 0.219 14 P C 1.503 178.584 177.300 -0.365 0.000 1.146 14 P CA 0.269 63.219 63.100 -0.249 0.000 0.808 14 P CB 0.179 31.669 31.700 -0.349 0.000 0.779 15 L N 0.680 121.719 121.223 -0.307 0.000 1.989 15 L HA -0.196 3.846 4.340 -0.496 0.000 0.211 15 L C 2.072 178.830 176.870 -0.186 0.000 1.071 15 L CA 2.082 56.748 54.840 -0.290 0.000 0.749 15 L CB -1.416 40.593 42.059 -0.084 0.000 0.890 15 L HN -0.068 nan 8.230 nan 0.000 0.431 16 E N -0.680 119.458 120.200 -0.104 0.000 2.085 16 E HA -0.239 3.813 4.350 -0.496 0.000 0.194 16 E C 2.089 178.631 176.600 -0.097 0.000 0.994 16 E CA 1.059 57.417 56.400 -0.070 0.000 0.801 16 E CB -0.470 29.206 29.700 -0.040 0.000 0.743 16 E HN 0.577 nan 8.360 nan 0.000 0.453 17 Q N 0.546 120.269 119.800 -0.128 0.000 2.061 17 Q HA -0.084 3.959 4.340 -0.496 0.000 0.204 17 Q C 2.496 178.405 176.000 -0.153 0.000 0.984 17 Q CA 0.933 56.659 55.803 -0.128 0.000 0.846 17 Q CB -0.712 27.942 28.738 -0.140 0.000 0.902 17 Q HN 0.203 nan 8.270 nan 0.000 0.421 18 V N 1.791 121.556 119.914 -0.247 0.000 2.591 18 V HA -0.156 3.666 4.120 -0.496 0.000 0.249 18 V C 1.911 177.903 176.094 -0.169 0.000 1.053 18 V CA 1.231 63.366 62.300 -0.274 0.000 1.068 18 V CB -0.496 31.004 31.823 -0.539 0.000 0.689 18 V HN 0.320 nan 8.190 nan 0.000 0.462 19 N N 0.778 119.400 118.700 -0.129 0.000 2.166 19 N HA -0.127 4.315 4.740 -0.496 0.000 0.186 19 N C 1.905 177.403 175.510 -0.019 0.000 1.019 19 N CA 1.618 54.655 53.050 -0.022 0.000 0.856 19 N CB -0.301 38.190 38.487 0.007 0.000 0.993 19 N HN 0.495 nan 8.380 nan 0.000 0.426 20 A N 0.870 123.665 122.820 -0.041 0.000 1.902 20 A HA 0.026 4.048 4.320 -0.496 0.000 0.217 20 A C 2.367 179.937 177.584 -0.023 0.000 1.181 20 A CA 1.862 53.882 52.037 -0.028 0.000 0.623 20 A CB -0.758 18.221 19.000 -0.036 0.000 0.818 20 A HN 0.311 nan 8.150 nan 0.000 0.443 21 A N -0.292 122.505 122.820 -0.038 0.000 1.898 21 A HA -0.015 4.007 4.320 -0.496 0.000 0.216 21 A C 2.165 179.744 177.584 -0.008 0.000 1.181 21 A CA 1.415 53.438 52.037 -0.025 0.000 0.620 21 A CB -0.595 18.381 19.000 -0.040 0.000 0.819 21 A HN 0.466 nan 8.150 nan 0.000 0.442 22 L N -0.619 120.602 121.223 -0.004 0.000 2.042 22 L HA -0.223 3.820 4.340 -0.496 0.000 0.210 22 L C 2.669 179.548 176.870 0.016 0.000 1.076 22 L CA 1.868 56.720 54.840 0.020 0.000 0.749 22 L CB -0.441 41.649 42.059 0.052 0.000 0.893 22 L HN 0.441 nan 8.230 nan 0.000 0.432 23 K N 0.248 120.655 120.400 0.011 0.000 2.020 23 K HA -0.244 3.779 4.320 -0.496 0.000 0.212 23 K C 2.115 178.718 176.600 0.004 0.000 1.050 23 K CA 1.692 57.984 56.287 0.008 0.000 0.929 23 K CB -0.132 32.370 32.500 0.005 0.000 0.714 23 K HN 0.302 nan 8.250 nan 0.000 0.443 24 A N 1.288 124.109 122.820 0.003 0.000 1.933 24 A HA -0.133 3.889 4.320 -0.496 0.000 0.218 24 A C 2.155 179.737 177.584 -0.003 0.000 1.175 24 A CA 1.227 53.266 52.037 0.004 0.000 0.628 24 A CB -0.538 18.468 19.000 0.010 0.000 0.814 24 A HN 0.309 nan 8.150 nan 0.000 0.444 25 L N -0.834 120.388 121.223 -0.002 0.000 2.046 25 L HA -0.138 3.904 4.340 -0.496 0.000 0.208 25 L C 2.785 179.640 176.870 -0.026 0.000 1.077 25 L CA 1.151 55.984 54.840 -0.012 0.000 0.747 25 L CB -0.767 41.291 42.059 -0.001 0.000 0.896 25 L HN 0.504 nan 8.230 nan 0.000 0.432 26 G N -0.886 107.908 108.800 -0.009 0.000 2.443 26 G HA2 -0.204 3.459 3.960 -0.496 0.000 0.219 26 G HA3 -0.204 3.459 3.960 -0.496 0.000 0.219 26 G C 0.984 175.877 174.900 -0.012 0.000 1.131 26 G CA 0.501 45.600 45.100 -0.001 0.000 0.775 26 G HN 0.295 nan 8.290 nan 0.000 0.547 27 D N 0.245 120.632 120.400 -0.022 0.000 2.349 27 D HA 0.101 4.444 4.640 -0.496 0.000 0.224 27 D C 1.043 177.303 176.300 -0.068 0.000 1.029 27 D CA -0.161 53.822 54.000 -0.027 0.000 0.879 27 D CB 0.222 41.015 40.800 -0.012 0.000 0.906 27 D HN 0.284 nan 8.370 nan 0.000 0.528 28 I N 2.268 122.766 120.570 -0.119 0.000 2.648 28 I HA 0.014 3.886 4.170 -0.496 0.000 0.284 28 I C -1.935 174.052 176.117 -0.216 0.000 1.153 28 I CA -1.516 59.614 61.300 -0.283 0.000 1.426 28 I CB 0.438 38.239 38.000 -0.332 0.000 1.381 28 I HN -0.292 nan 8.210 nan 0.000 0.571 29 P HA 0.004 nan 4.420 nan 0.000 0.269 29 P C -0.334 176.931 177.300 -0.058 0.000 1.209 29 P CA 0.035 63.083 63.100 -0.088 0.000 0.776 29 P CB 0.305 31.994 31.700 -0.019 0.000 0.876 30 E N -1.162 119.031 120.200 -0.013 0.000 2.586 30 E HA -0.162 3.891 4.350 -0.496 0.000 0.259 30 E C -0.676 175.928 176.600 0.006 0.000 1.107 30 E CA 0.659 57.065 56.400 0.010 0.000 0.754 30 E CB -1.738 27.976 29.700 0.023 0.000 1.335 30 E HN 0.383 nan 8.360 nan 0.000 0.411 31 S N -0.159 115.540 115.700 -0.002 0.000 2.540 31 S HA 0.515 4.687 4.470 -0.496 0.000 0.275 31 S C -0.697 173.928 174.600 0.042 0.000 1.123 31 S CA -0.969 57.219 58.200 -0.020 0.000 0.907 31 S CB 1.909 65.066 63.200 -0.072 0.000 1.081 31 S HN 0.390 nan 8.310 nan 0.000 0.476 32 H N 0.255 119.290 119.070 -0.058 0.000 2.961 32 H HA 0.558 4.822 4.556 -0.486 0.000 0.371 32 H C -1.445 173.848 175.328 -0.058 0.000 1.190 32 H CA -0.953 55.064 56.048 -0.052 0.000 1.138 32 H CB 0.611 30.347 29.762 -0.044 0.000 1.816 32 H HN 0.507 nan 8.280 nan 0.000 0.551 33 I N 2.855 123.417 120.570 -0.013 0.000 2.556 33 I HA -0.081 3.792 4.170 -0.496 0.000 0.284 33 I C 1.326 177.424 176.117 -0.032 0.000 1.114 33 I CA -0.102 61.158 61.300 -0.067 0.000 1.418 33 I CB 0.981 38.983 38.000 0.003 0.000 1.394 33 I HN 0.501 nan 8.210 nan 0.000 0.552 34 L N 4.848 125.986 121.223 -0.141 0.000 2.200 34 L HA 0.130 4.172 4.340 -0.496 0.000 0.200 34 L C 0.267 177.128 176.870 -0.015 0.000 1.072 34 L CA 0.988 55.785 54.840 -0.073 0.000 0.787 34 L CB 0.041 42.005 42.059 -0.158 0.000 0.957 34 L HN 0.651 nan 8.230 nan 0.000 0.459 35 T N -0.996 113.542 114.554 -0.027 0.000 2.932 35 T HA 0.535 4.587 4.350 -0.496 0.000 0.318 35 T C -0.870 173.846 174.700 0.026 0.000 1.265 35 T CA -0.466 61.637 62.100 0.005 0.000 1.036 35 T CB 2.795 71.672 68.868 0.015 0.000 1.209 35 T HN -0.301 nan 8.240 nan 0.000 0.484 36 V N 2.238 122.176 119.914 0.040 0.000 2.638 36 V HA 0.650 4.473 4.120 -0.496 0.000 0.306 36 V C 0.619 176.759 176.094 0.076 0.000 1.052 36 V CA -0.977 61.370 62.300 0.078 0.000 0.885 36 V CB 2.052 33.930 31.823 0.093 0.000 0.999 36 V HN 1.181 nan 8.190 nan 0.000 0.424 37 S N 3.710 119.494 115.700 0.141 0.000 2.587 37 S HA 0.290 4.462 4.470 -0.496 0.000 0.260 37 S C 0.477 175.137 174.600 0.100 0.000 1.353 37 S CA -0.380 57.923 58.200 0.172 0.000 0.995 37 S CB 0.568 63.949 63.200 0.302 0.000 0.912 37 S HN 0.789 nan 8.310 nan 0.000 0.568 38 S N 0.606 116.344 115.700 0.063 0.000 2.587 38 S HA 0.332 4.504 4.470 -0.496 0.000 0.260 38 S C -0.388 174.253 174.600 0.068 0.000 1.353 38 S CA -0.305 57.800 58.200 -0.159 0.000 0.995 38 S CB -0.341 62.679 63.200 -0.300 0.000 0.912 38 S HN 0.525 nan 8.310 nan 0.000 0.568 39 F N 0.908 120.791 119.950 -0.111 0.000 2.404 39 F HA 0.514 4.742 4.527 -0.499 0.000 0.345 39 F C 0.045 175.809 175.800 -0.060 0.000 1.110 39 F CA -1.461 56.529 58.000 -0.015 0.000 1.130 39 F CB -0.166 38.782 39.000 -0.087 0.000 1.129 39 F HN 0.419 nan 8.300 nan 0.000 0.500 40 Y N 0.988 121.516 120.300 0.380 0.000 2.650 40 Y HA 0.645 4.898 4.550 -0.496 0.000 0.331 40 Y C 0.078 176.240 175.900 0.437 0.000 1.082 40 Y CA -1.280 57.027 58.100 0.346 0.000 1.171 40 Y CB 1.609 40.224 38.460 0.258 0.000 1.326 40 Y HN 0.411 nan 8.280 nan 0.000 0.513 41 R N 0.508 121.323 120.500 0.526 0.000 2.451 41 R HA 0.511 4.553 4.340 -0.496 0.000 0.307 41 R C -1.743 174.727 176.300 0.283 0.000 0.965 41 R CA -0.333 56.032 56.100 0.442 0.000 0.865 41 R CB 1.071 31.486 30.300 0.192 0.000 1.174 41 R HN 0.758 nan 8.270 nan 0.000 0.455 42 T N 7.216 121.932 114.554 0.270 0.000 2.772 42 T HA 0.374 4.426 4.350 -0.496 0.000 0.288 42 T C -2.561 172.246 174.700 0.179 0.000 0.994 42 T CA -1.490 60.708 62.100 0.164 0.000 0.951 42 T CB 1.629 70.504 68.868 0.012 0.000 0.933 42 T HN 0.445 nan 8.240 nan 0.000 0.447 43 P HA 0.351 nan 4.420 nan 0.000 0.277 43 P C -2.466 174.912 177.300 0.130 0.000 1.240 43 P CA -1.696 61.470 63.100 0.110 0.000 0.798 43 P CB -0.151 31.588 31.700 0.065 0.000 0.979 44 P HA 0.241 nan 4.420 nan 0.000 0.277 44 P C -0.720 176.636 177.300 0.092 0.000 1.271 44 P CA -0.271 62.915 63.100 0.143 0.000 0.795 44 P CB 0.444 32.224 31.700 0.134 0.000 1.101 45 L N -0.078 121.196 121.223 0.086 0.000 2.334 45 L HA 0.621 4.664 4.340 -0.496 0.000 0.277 45 L C 1.141 178.045 176.870 0.056 0.000 1.075 45 L CA 0.871 55.750 54.840 0.065 0.000 0.804 45 L CB -0.042 42.054 42.059 0.063 0.000 1.174 45 L HN 0.871 nan 8.230 nan 0.000 0.438 46 G N 3.221 112.047 108.800 0.045 0.000 2.730 46 G HA2 -0.112 3.550 3.960 -0.496 0.000 0.686 46 G HA3 -0.112 3.550 3.960 -0.496 0.000 0.686 46 G C -2.150 172.770 174.900 0.033 0.000 1.343 46 G CA -0.333 44.789 45.100 0.037 0.000 0.826 46 G HN 0.530 nan 8.290 nan 0.000 0.582 47 P HA 0.065 nan 4.420 nan 0.000 0.240 47 P C 0.703 178.015 177.300 0.020 0.000 1.190 47 P CA 0.468 63.581 63.100 0.021 0.000 0.781 47 P CB 0.234 31.944 31.700 0.017 0.000 0.931 48 Q N 1.495 121.310 119.800 0.024 0.000 2.369 48 Q HA 0.003 4.045 4.340 -0.496 0.000 0.295 48 Q C 0.184 176.196 176.000 0.021 0.000 1.075 48 Q CA 0.679 56.495 55.803 0.023 0.000 0.941 48 Q CB -0.374 28.381 28.738 0.029 0.000 1.260 48 Q HN 0.151 nan 8.270 nan 0.000 0.417 49 D N 2.049 122.458 120.400 0.016 0.000 2.363 49 D HA -0.011 4.331 4.640 -0.496 0.000 0.263 49 D C -0.814 175.495 176.300 0.015 0.000 1.258 49 D CA 0.310 54.317 54.000 0.012 0.000 0.907 49 D CB 0.357 41.161 40.800 0.008 0.000 1.107 49 D HN 0.250 nan 8.370 nan 0.000 0.495 50 Q N 3.240 123.049 119.800 0.015 0.000 2.377 50 Q HA 0.359 4.401 4.340 -0.496 0.000 0.279 50 Q C -2.457 173.548 176.000 0.008 0.000 1.049 50 Q CA -1.927 53.885 55.803 0.015 0.000 0.825 50 Q CB 2.257 31.015 28.738 0.033 0.000 1.401 50 Q HN 0.491 nan 8.270 nan 0.000 0.404 51 P HA 0.101 nan 4.420 nan 0.000 0.275 51 P C -0.880 176.420 177.300 -0.000 0.000 1.228 51 P CA -0.232 62.861 63.100 -0.010 0.000 0.786 51 P CB 0.709 32.385 31.700 -0.040 0.000 0.927 52 D N 0.940 121.376 120.400 0.060 0.000 2.362 52 D HA 0.093 4.435 4.640 -0.496 0.000 0.242 52 D C -0.134 176.278 176.300 0.188 0.000 1.132 52 D CA 0.530 54.618 54.000 0.146 0.000 0.907 52 D CB 0.128 40.992 40.800 0.106 0.000 1.195 52 D HN 0.288 nan 8.370 nan 0.000 0.429 53 Y N 0.542 120.936 120.300 0.158 0.000 2.316 53 Y HA 0.253 4.505 4.550 -0.496 0.000 0.331 53 Y C 0.532 176.561 175.900 0.214 0.000 1.083 53 Y CA -0.446 57.714 58.100 0.100 0.000 1.206 53 Y CB 0.950 39.383 38.460 -0.045 0.000 1.195 53 Y HN 0.172 nan 8.280 nan 0.000 0.497 54 L N 5.695 127.005 121.223 0.145 0.000 2.276 54 L HA 0.408 4.450 4.340 -0.496 0.000 0.286 54 L C -0.873 175.998 176.870 0.001 0.000 1.061 54 L CA -0.274 54.514 54.840 -0.086 0.000 0.807 54 L CB 0.196 41.786 42.059 -0.781 0.000 1.177 54 L HN 0.692 nan 8.230 nan 0.000 0.429 55 N N 4.613 123.397 118.700 0.139 0.000 2.314 55 N HA 0.796 5.239 4.740 -0.496 0.000 0.304 55 N C -1.141 174.527 175.510 0.263 0.000 1.073 55 N CA -0.535 52.625 53.050 0.184 0.000 0.822 55 N CB 2.252 40.898 38.487 0.265 0.000 1.280 55 N HN 0.626 nan 8.380 nan 0.000 0.489 56 A N 0.286 123.230 122.820 0.207 0.000 2.609 56 A HA 0.839 4.862 4.320 -0.496 0.000 0.291 56 A C -1.604 176.096 177.584 0.193 0.000 1.096 56 A CA -0.701 51.503 52.037 0.277 0.000 0.684 56 A CB 1.540 20.706 19.000 0.275 0.000 1.282 56 A HN 0.687 nan 8.150 nan 0.000 0.412 57 A N 0.212 123.154 122.820 0.204 0.000 2.365 57 A HA 0.764 4.786 4.320 -0.496 0.000 0.318 57 A C -1.008 176.672 177.584 0.161 0.000 1.091 57 A CA -0.517 51.615 52.037 0.158 0.000 0.763 57 A CB 1.328 20.409 19.000 0.135 0.000 1.248 57 A HN 1.529 nan 8.150 nan 0.000 0.442 58 V N 1.053 121.047 119.914 0.134 0.000 2.656 58 V HA 0.695 4.517 4.120 -0.496 0.000 0.307 58 V C 0.363 176.469 176.094 0.020 0.000 1.051 58 V CA -0.485 61.864 62.300 0.081 0.000 0.893 58 V CB 1.701 33.552 31.823 0.047 0.000 0.999 58 V HN 1.250 nan 8.190 nan 0.000 0.426 59 A N 4.794 127.579 122.820 -0.059 0.000 2.279 59 A HA 0.748 4.770 4.320 -0.496 0.000 0.306 59 A C -0.847 176.565 177.584 -0.286 0.000 1.300 59 A CA -0.224 51.627 52.037 -0.310 0.000 0.925 59 A CB 0.248 19.093 19.000 -0.259 0.000 1.152 59 A HN 0.785 nan 8.150 nan 0.000 0.544 60 L N 2.275 123.296 121.223 -0.336 0.000 2.287 60 L HA 0.547 4.589 4.340 -0.496 0.000 0.287 60 L C -0.023 176.627 176.870 -0.366 0.000 1.022 60 L CA -0.345 54.318 54.840 -0.294 0.000 0.814 60 L CB 1.535 43.484 42.059 -0.183 0.000 1.217 60 L HN 0.729 nan 8.230 nan 0.000 0.420 61 E N 3.036 122.964 120.200 -0.453 0.000 2.229 61 E HA 0.475 4.527 4.350 -0.496 0.000 0.283 61 E C -0.927 175.512 176.600 -0.269 0.000 1.030 61 E CA 0.040 56.201 56.400 -0.398 0.000 0.836 61 E CB 0.985 30.399 29.700 -0.476 0.000 1.068 61 E HN 0.595 nan 8.360 nan 0.000 0.401 62 T N 2.168 116.608 114.554 -0.189 0.000 2.916 62 T HA 0.378 4.430 4.350 -0.496 0.000 0.305 62 T C -0.010 174.676 174.700 -0.024 0.000 1.119 62 T CA -0.141 61.913 62.100 -0.077 0.000 1.008 62 T CB 0.901 69.759 68.868 -0.017 0.000 1.129 62 T HN 0.399 nan 8.240 nan 0.000 0.480 63 S N 3.239 118.953 115.700 0.024 0.000 2.568 63 S HA 0.381 4.554 4.470 -0.496 0.000 0.232 63 S C 0.664 175.323 174.600 0.099 0.000 0.975 63 S CA -0.536 57.696 58.200 0.053 0.000 0.949 63 S CB -0.476 62.747 63.200 0.038 0.000 0.829 63 S HN 0.606 nan 8.310 nan 0.000 0.479 64 L N 2.001 123.300 121.223 0.127 0.000 2.473 64 L HA 0.467 4.510 4.340 -0.496 0.000 0.268 64 L C 0.997 177.982 176.870 0.191 0.000 1.215 64 L CA -0.547 54.381 54.840 0.147 0.000 0.823 64 L CB 0.190 42.343 42.059 0.156 0.000 1.099 64 L HN 0.308 nan 8.230 nan 0.000 0.483 65 A N 3.041 125.916 122.820 0.093 0.000 2.425 65 A HA 0.275 4.297 4.320 -0.496 0.000 0.242 65 A C -1.587 175.894 177.584 -0.172 0.000 1.077 65 A CA -1.054 50.978 52.037 -0.009 0.000 0.781 65 A CB -0.101 18.883 19.000 -0.028 0.000 1.020 65 A HN 0.606 nan 8.150 nan 0.000 0.494 66 P HA -0.163 nan 4.420 nan 0.000 0.215 66 P C 1.173 178.291 177.300 -0.304 0.000 1.153 66 P CA 1.477 64.086 63.100 -0.819 0.000 0.853 66 P CB 0.144 31.246 31.700 -0.997 0.000 0.788 67 E N -0.261 119.821 120.200 -0.197 0.000 2.110 67 E HA -0.196 3.856 4.350 -0.496 0.000 0.193 67 E C 1.942 178.508 176.600 -0.057 0.000 0.988 67 E CA 0.924 57.264 56.400 -0.100 0.000 0.804 67 E CB -0.136 29.516 29.700 -0.079 0.000 0.745 67 E HN 0.376 nan 8.360 nan 0.000 0.458 68 E N 0.339 120.516 120.200 -0.039 0.000 2.077 68 E HA -0.209 3.844 4.350 -0.496 0.000 0.193 68 E C 2.161 178.823 176.600 0.103 0.000 0.989 68 E CA 0.718 57.129 56.400 0.017 0.000 0.800 68 E CB -0.081 29.654 29.700 0.058 0.000 0.746 68 E HN 0.132 nan 8.360 nan 0.000 0.452 69 L N 1.098 122.389 121.223 0.114 0.000 2.083 69 L HA -0.157 3.885 4.340 -0.496 0.000 0.209 69 L C 2.182 179.131 176.870 0.132 0.000 1.083 69 L CA 1.219 56.166 54.840 0.178 0.000 0.752 69 L CB -0.353 41.819 42.059 0.188 0.000 0.899 69 L HN 0.132 nan 8.230 nan 0.000 0.433 70 L N -0.120 121.135 121.223 0.053 0.000 2.083 70 L HA -0.178 3.864 4.340 -0.496 0.000 0.209 70 L C 2.198 179.082 176.870 0.025 0.000 1.083 70 L CA 1.588 56.453 54.840 0.042 0.000 0.752 70 L CB -1.098 40.967 42.059 0.011 0.000 0.899 70 L HN 0.353 nan 8.230 nan 0.000 0.433 71 N N -0.580 118.106 118.700 -0.024 0.000 2.061 71 N HA -0.227 4.216 4.740 -0.496 0.000 0.193 71 N C 1.873 177.326 175.510 -0.095 0.000 1.030 71 N CA 1.837 54.829 53.050 -0.097 0.000 0.856 71 N CB -0.588 37.781 38.487 -0.197 0.000 1.023 71 N HN 0.543 nan 8.380 nan 0.000 0.424 72 H N 0.131 119.212 119.070 0.018 0.000 2.357 72 H HA -0.019 4.237 4.556 -0.500 0.000 0.301 72 H C 2.125 177.467 175.328 0.024 0.000 1.082 72 H CA 1.915 57.975 56.048 0.021 0.000 1.342 72 H CB -0.490 29.287 29.762 0.025 0.000 1.389 72 H HN 0.439 nan 8.280 nan 0.000 0.511 73 T N -0.699 113.946 114.554 0.152 0.000 2.821 73 T HA -0.140 3.913 4.350 -0.496 0.000 0.267 73 T C 1.951 176.695 174.700 0.072 0.000 1.046 73 T CA 1.066 63.227 62.100 0.102 0.000 1.139 73 T CB -0.163 68.763 68.868 0.096 0.000 0.871 73 T HN 0.320 nan 8.240 nan 0.000 0.454 74 Q N 0.615 120.449 119.800 0.056 0.000 2.050 74 Q HA -0.073 3.969 4.340 -0.496 0.000 0.202 74 Q C 2.633 178.650 176.000 0.029 0.000 0.980 74 Q CA 1.447 57.272 55.803 0.037 0.000 0.840 74 Q CB -0.238 28.512 28.738 0.020 0.000 0.898 74 Q HN 0.564 nan 8.270 nan 0.000 0.424 75 R N 0.844 121.358 120.500 0.024 0.000 2.096 75 R HA -0.190 3.852 4.340 -0.496 0.000 0.240 75 R C 2.106 178.427 176.300 0.034 0.000 1.139 75 R CA 1.634 57.747 56.100 0.022 0.000 0.952 75 R CB -0.339 29.973 30.300 0.020 0.000 0.854 75 R HN 0.242 nan 8.270 nan 0.000 0.436 76 I N 0.872 121.473 120.570 0.052 0.000 2.286 76 I HA -0.241 3.631 4.170 -0.496 0.000 0.248 76 I C 2.286 178.418 176.117 0.025 0.000 1.115 76 I CA 1.471 62.795 61.300 0.040 0.000 1.392 76 I CB -0.310 37.718 38.000 0.046 0.000 1.065 76 I HN 0.321 nan 8.210 nan 0.000 0.418 77 E N 0.777 120.995 120.200 0.029 0.000 2.058 77 E HA -0.233 3.819 4.350 -0.496 0.000 0.194 77 E C 2.334 178.939 176.600 0.009 0.000 0.997 77 E CA 1.343 57.756 56.400 0.021 0.000 0.801 77 E CB -0.167 29.553 29.700 0.034 0.000 0.746 77 E HN 0.473 nan 8.360 nan 0.000 0.450 78 L N 0.563 121.793 121.223 0.010 0.000 2.056 78 L HA -0.214 3.828 4.340 -0.496 0.000 0.207 78 L C 2.485 179.352 176.870 -0.004 0.000 1.078 78 L CA 1.172 56.012 54.840 0.000 0.000 0.749 78 L CB -0.288 41.772 42.059 0.002 0.000 0.901 78 L HN 0.142 nan 8.230 nan 0.000 0.433 79 Q N -0.836 118.965 119.800 0.002 0.000 2.230 79 Q HA -0.144 3.898 4.340 -0.496 0.000 0.202 79 Q C 1.842 177.838 176.000 -0.007 0.000 0.963 79 Q CA 0.896 56.699 55.803 -0.001 0.000 0.866 79 Q CB 0.166 28.908 28.738 0.007 0.000 0.931 79 Q HN 0.531 nan 8.270 nan 0.000 0.452 80 Q N -0.921 118.874 119.800 -0.008 0.000 2.280 80 Q HA 0.139 4.181 4.340 -0.496 0.000 0.228 80 Q C 0.656 176.640 176.000 -0.026 0.000 0.857 80 Q CA 0.170 55.963 55.803 -0.016 0.000 0.939 80 Q CB 1.238 29.968 28.738 -0.013 0.000 1.114 80 Q HN 0.250 nan 8.270 nan 0.000 0.514 81 G N -0.155 108.630 108.800 -0.025 0.000 2.695 81 G HA2 0.422 4.085 3.960 -0.496 0.000 0.213 81 G HA3 0.422 4.085 3.960 -0.496 0.000 0.213 81 G C 0.038 174.910 174.900 -0.046 0.000 1.406 81 G CA 0.243 45.322 45.100 -0.035 0.000 1.049 81 G HN 0.134 nan 8.290 nan 0.000 0.573 82 A N -1.106 121.677 122.820 -0.062 0.000 2.535 82 A HA 0.495 4.518 4.320 -0.496 0.000 0.273 82 A C 1.719 179.248 177.584 -0.092 0.000 1.267 82 A CA 0.050 52.040 52.037 -0.078 0.000 0.940 82 A CB 0.152 19.096 19.000 -0.094 0.000 1.101 82 A HN 0.353 nan 8.150 nan 0.000 0.521 83 V N 0.305 120.175 119.914 -0.074 0.000 2.407 83 V HA -0.238 3.584 4.120 -0.496 0.000 0.248 83 V C 2.579 178.628 176.094 -0.075 0.000 1.055 83 V CA 2.344 64.595 62.300 -0.082 0.000 1.049 83 V CB -0.730 31.064 31.823 -0.047 0.000 0.662 83 V HN 0.772 nan 8.190 nan 0.000 0.455 84 R N 0.656 121.123 120.500 -0.055 0.000 2.093 84 R HA -0.071 3.972 4.340 -0.496 0.000 0.224 84 R C 1.987 178.256 176.300 -0.052 0.000 1.101 84 R CA 1.218 57.291 56.100 -0.045 0.000 0.979 84 R CB -0.059 30.223 30.300 -0.031 0.000 0.877 84 R HN 0.412 nan 8.270 nan 0.000 0.441 85 K N -0.399 119.965 120.400 -0.061 0.000 2.458 85 K HA 0.191 4.213 4.320 -0.496 0.000 0.194 85 K C 0.054 176.604 176.600 -0.083 0.000 1.024 85 K CA 0.276 56.527 56.287 -0.061 0.000 1.108 85 K CB 1.091 33.559 32.500 -0.054 0.000 0.846 85 K HN 0.232 nan 8.250 nan 0.000 0.518 86 A N 0.637 123.389 122.820 -0.113 0.000 5.650 86 A HA 0.400 4.423 4.320 -0.496 0.000 0.194 86 A C -1.512 175.934 177.584 -0.230 0.000 0.895 86 A CA -0.700 51.233 52.037 -0.173 0.000 0.804 86 A CB 0.562 19.441 19.000 -0.201 0.000 2.103 86 A HN 0.049 nan 8.150 nan 0.000 1.022 87 E N -0.178 119.777 120.200 -0.408 0.000 2.221 87 E HA 0.651 4.703 4.350 -0.496 0.000 0.268 87 E C 0.613 176.929 176.600 -0.475 0.000 0.933 87 E CA -0.705 55.360 56.400 -0.558 0.000 0.809 87 E CB 1.411 30.357 29.700 -1.256 0.000 1.190 87 E HN 0.483 nan 8.360 nan 0.000 0.406 88 R N 1.472 121.810 120.500 -0.271 0.000 2.113 88 R HA -0.168 3.874 4.340 -0.496 0.000 0.244 88 R C 1.485 177.761 176.300 -0.040 0.000 1.142 88 R CA 2.344 58.398 56.100 -0.077 0.000 0.953 88 R CB -0.168 30.181 30.300 0.082 0.000 0.860 88 R HN 0.718 nan 8.270 nan 0.000 0.438 89 W N 0.871 122.190 121.300 0.031 0.000 3.290 89 W HA 0.348 4.709 4.660 -0.497 0.000 0.287 89 W C 0.207 176.751 176.519 0.041 0.000 1.288 89 W CA -0.225 57.144 57.345 0.040 0.000 1.725 89 W CB -0.750 28.733 29.460 0.037 0.000 1.103 89 W HN -0.026 nan 8.180 nan 0.000 0.670 90 G N 3.942 112.428 108.800 -0.525 0.000 2.882 90 G HA2 -0.218 3.444 3.960 -0.496 0.000 0.229 90 G HA3 -0.218 3.444 3.960 -0.496 0.000 0.229 90 G C -0.591 174.210 174.900 -0.164 0.000 0.894 90 G CA 0.038 44.810 45.100 -0.546 0.000 0.963 90 G HN 0.065 nan 8.290 nan 0.000 0.415 91 P HA -0.101 nan 4.420 nan 0.000 0.216 91 P C 0.739 178.035 177.300 -0.007 0.000 1.150 91 P CA 1.221 64.344 63.100 0.038 0.000 0.837 91 P CB 0.252 31.963 31.700 0.018 0.000 0.786 92 R N -1.332 119.124 120.500 -0.074 0.000 2.711 92 R HA 0.705 4.748 4.340 -0.496 0.000 0.284 92 R C -0.019 176.233 176.300 -0.080 0.000 0.968 92 R CA -0.420 55.620 56.100 -0.099 0.000 0.924 92 R CB 1.823 32.056 30.300 -0.112 0.000 1.162 92 R HN -0.125 nan 8.270 nan 0.000 0.465 93 T N 1.013 115.525 114.554 -0.070 0.000 2.821 93 T HA 0.482 4.534 4.350 -0.496 0.000 0.306 93 T C -2.048 172.644 174.700 -0.014 0.000 1.313 93 T CA -0.703 61.386 62.100 -0.017 0.000 1.012 93 T CB 1.368 70.274 68.868 0.063 0.000 1.298 93 T HN 0.313 nan 8.240 nan 0.000 0.502 94 L N 3.234 124.458 121.223 0.002 0.000 2.316 94 L HA 0.627 4.670 4.340 -0.496 0.000 0.280 94 L C -1.290 175.605 176.870 0.041 0.000 1.006 94 L CA -0.245 54.599 54.840 0.006 0.000 0.836 94 L CB 1.225 43.274 42.059 -0.017 0.000 1.221 94 L HN 0.554 nan 8.230 nan 0.000 0.418 95 D N 6.686 127.125 120.400 0.065 0.000 2.256 95 D HA 0.434 4.776 4.640 -0.496 0.000 0.240 95 D C -0.712 175.629 176.300 0.069 0.000 1.062 95 D CA -0.026 54.024 54.000 0.083 0.000 0.832 95 D CB 2.401 43.269 40.800 0.113 0.000 1.135 95 D HN 0.463 nan 8.370 nan 0.000 0.484 96 L N 2.511 123.778 121.223 0.074 0.000 2.342 96 L HA 0.354 4.397 4.340 -0.496 0.000 0.276 96 L C -0.442 176.485 176.870 0.094 0.000 0.997 96 L CA -0.664 54.219 54.840 0.072 0.000 0.838 96 L CB 1.705 43.802 42.059 0.063 0.000 1.224 96 L HN 0.125 nan 8.230 nan 0.000 0.416 97 D N 4.612 125.065 120.400 0.089 0.000 2.505 97 D HA 0.419 4.762 4.640 -0.496 0.000 0.249 97 D C -0.126 176.241 176.300 0.113 0.000 1.082 97 D CA -0.444 53.626 54.000 0.117 0.000 0.839 97 D CB 3.192 44.036 40.800 0.074 0.000 1.317 97 D HN 0.325 nan 8.370 nan 0.000 0.497 98 I N 2.749 123.415 120.570 0.161 0.000 2.406 98 I HA 0.028 3.901 4.170 -0.496 0.000 0.293 98 I C 1.683 177.923 176.117 0.206 0.000 1.101 98 I CA 0.090 61.495 61.300 0.176 0.000 1.334 98 I CB 0.574 38.682 38.000 0.180 0.000 1.421 98 I HN 0.299 nan 8.210 nan 0.000 0.513 99 M N 5.791 125.495 119.600 0.174 0.000 2.276 99 M HA 0.182 4.364 4.480 -0.496 0.000 0.262 99 M C 0.260 176.690 176.300 0.217 0.000 1.098 99 M CA 1.327 56.730 55.300 0.172 0.000 1.167 99 M CB 0.357 33.009 32.600 0.087 0.000 1.337 99 M HN 0.407 nan 8.290 nan 0.000 0.446 100 L N -1.513 119.848 121.223 0.231 0.000 2.376 100 L HA 0.480 4.522 4.340 -0.496 0.000 0.258 100 L C -1.537 175.502 176.870 0.281 0.000 1.013 100 L CA -0.732 54.251 54.840 0.239 0.000 0.822 100 L CB 2.709 44.877 42.059 0.182 0.000 1.388 100 L HN -0.055 nan 8.230 nan 0.000 0.413 101 F N 1.291 121.300 119.950 0.098 0.000 2.716 101 F HA 0.607 5.135 4.527 0.002 0.000 0.354 101 F C 0.703 176.532 175.800 0.047 0.000 1.168 101 F CA 0.294 58.328 58.000 0.056 0.000 1.045 101 F CB 1.093 40.122 39.000 0.049 0.000 1.311 101 F HN 0.673 nan 8.300 nan 0.000 0.477 102 G N 4.857 113.506 108.800 -0.252 0.000 2.594 102 G HA2 -0.431 3.231 3.960 -0.496 0.000 0.297 102 G HA3 -0.431 3.231 3.960 -0.496 0.000 0.297 102 G C 0.386 175.303 174.900 0.028 0.000 1.273 102 G CA 0.720 45.751 45.100 -0.115 0.000 0.974 102 G HN 0.741 nan 8.290 nan 0.000 0.552 103 N N 1.394 120.127 118.700 0.055 0.000 2.238 103 N HA 0.195 4.637 4.740 -0.496 0.000 0.222 103 N C 0.337 175.906 175.510 0.100 0.000 1.133 103 N CA 0.468 53.557 53.050 0.066 0.000 0.854 103 N CB 0.177 38.690 38.487 0.043 0.000 1.041 103 N HN 0.567 nan 8.380 nan 0.000 0.510 104 E N -0.141 120.147 120.200 0.146 0.000 2.392 104 E HA 0.095 4.147 4.350 -0.496 0.000 0.264 104 E C -0.669 176.015 176.600 0.140 0.000 1.024 104 E CA 0.110 56.604 56.400 0.158 0.000 0.903 104 E CB 1.628 31.474 29.700 0.242 0.000 0.963 104 E HN -0.110 nan 8.360 nan 0.000 0.432 105 V N 5.605 125.580 119.914 0.102 0.000 2.304 105 V HA 0.298 4.120 4.120 -0.496 0.000 0.278 105 V C -0.325 175.805 176.094 0.061 0.000 1.018 105 V CA -0.392 61.960 62.300 0.086 0.000 0.814 105 V CB 0.524 32.389 31.823 0.071 0.000 1.021 105 V HN 0.462 nan 8.190 nan 0.000 0.440 106 I N 4.429 125.033 120.570 0.057 0.000 2.406 106 I HA 0.468 4.340 4.170 -0.496 0.000 0.290 106 I C -0.094 176.036 176.117 0.023 0.000 0.999 106 I CA -0.226 61.090 61.300 0.026 0.000 1.124 106 I CB 1.699 39.698 38.000 -0.000 0.000 1.289 106 I HN 0.501 nan 8.210 nan 0.000 0.441 107 N N 4.454 123.161 118.700 0.011 0.000 2.682 107 N HA 0.472 4.915 4.740 -0.496 0.000 0.252 107 N C -1.015 174.492 175.510 -0.005 0.000 1.081 107 N CA -0.495 52.559 53.050 0.006 0.000 0.844 107 N CB 1.393 39.885 38.487 0.008 0.000 1.167 107 N HN 0.713 nan 8.380 nan 0.000 0.523 108 T N -2.983 111.565 114.554 -0.011 0.000 2.865 108 T HA 0.290 4.342 4.350 -0.496 0.000 0.294 108 T C 0.864 175.550 174.700 -0.023 0.000 1.119 108 T CA -0.818 61.272 62.100 -0.017 0.000 1.007 108 T CB 2.161 71.018 68.868 -0.020 0.000 1.225 108 T HN 0.250 nan 8.240 nan 0.000 0.515 109 E N 0.493 120.679 120.200 -0.024 0.000 2.051 109 E HA -0.218 3.834 4.350 -0.496 0.000 0.192 109 E C 2.092 178.675 176.600 -0.029 0.000 0.991 109 E CA 1.414 57.796 56.400 -0.029 0.000 0.799 109 E CB -0.013 29.672 29.700 -0.026 0.000 0.748 109 E HN 0.648 nan 8.360 nan 0.000 0.449 110 R N -0.297 120.190 120.500 -0.023 0.000 2.246 110 R HA 0.074 4.116 4.340 -0.496 0.000 0.199 110 R C -0.038 176.255 176.300 -0.012 0.000 0.984 110 R CA 0.181 56.270 56.100 -0.017 0.000 1.015 110 R CB 0.229 30.518 30.300 -0.017 0.000 0.930 110 R HN 0.103 nan 8.270 nan 0.000 0.475 111 L N 0.888 122.102 121.223 -0.014 0.000 2.470 111 L HA 0.431 4.474 4.340 -0.496 0.000 0.268 111 L C -1.733 175.138 176.870 0.001 0.000 0.964 111 L CA -0.249 54.589 54.840 -0.004 0.000 0.839 111 L CB 2.594 44.641 42.059 -0.021 0.000 1.276 111 L HN 0.005 nan 8.230 nan 0.000 0.403 112 T N 4.455 119.022 114.554 0.022 0.000 2.833 112 T HA 0.697 4.750 4.350 -0.496 0.000 0.297 112 T C -0.990 173.756 174.700 0.077 0.000 1.015 112 T CA -0.338 61.783 62.100 0.034 0.000 0.963 112 T CB 1.221 70.099 68.868 0.017 0.000 0.955 112 T HN 0.303 nan 8.240 nan 0.000 0.449 113 V N 6.325 126.290 119.914 0.085 0.000 2.588 113 V HA 0.430 4.253 4.120 -0.496 0.000 0.304 113 V C -2.353 173.821 176.094 0.134 0.000 1.042 113 V CA -2.439 59.940 62.300 0.131 0.000 0.877 113 V CB 1.911 33.819 31.823 0.141 0.000 0.996 113 V HN 0.608 nan 8.190 nan 0.000 0.425 114 P HA 0.018 nan 4.420 nan 0.000 0.267 114 P C -0.108 177.310 177.300 0.196 0.000 1.200 114 P CA 0.004 63.230 63.100 0.210 0.000 0.772 114 P CB 0.200 32.052 31.700 0.254 0.000 0.855 115 H N 3.313 122.457 119.070 0.124 0.000 3.140 115 H HA -0.145 4.111 4.556 -0.501 0.000 0.316 115 H C 0.875 176.239 175.328 0.060 0.000 0.986 115 H CA 0.475 56.592 56.048 0.114 0.000 1.397 115 H CB 0.362 30.170 29.762 0.077 0.000 1.377 115 H HN 0.531 nan 8.280 nan 0.000 0.585 116 Y N 3.477 123.555 120.300 -0.369 0.000 2.207 116 Y HA -0.169 4.081 4.550 -0.500 0.000 0.287 116 Y C 1.280 177.126 175.900 -0.089 0.000 1.156 116 Y CA 1.658 59.641 58.100 -0.195 0.000 1.182 116 Y CB -0.133 38.196 38.460 -0.217 0.000 0.979 116 Y HN 0.573 nan 8.280 nan 0.000 0.521 117 D N -0.154 119.597 120.400 -1.082 0.000 2.431 117 D HA 0.039 4.382 4.640 -0.496 0.000 0.213 117 D C 1.846 177.995 176.300 -0.250 0.000 1.130 117 D CA 0.392 53.979 54.000 -0.688 0.000 0.834 117 D CB -0.281 39.889 40.800 -1.049 0.000 0.985 117 D HN 0.544 nan 8.370 nan 0.000 0.504 118 M N -0.960 118.621 119.600 -0.032 0.000 2.279 118 M HA -0.053 4.129 4.480 -0.496 0.000 0.264 118 M C 1.310 177.494 176.300 -0.193 0.000 1.062 118 M CA 1.259 56.480 55.300 -0.132 0.000 1.099 118 M CB -0.292 32.284 32.600 -0.039 0.000 1.394 118 M HN -0.192 nan 8.290 nan 0.000 0.426 119 K N 0.624 120.916 120.400 -0.181 0.000 2.504 119 K HA 0.054 4.076 4.320 -0.496 0.000 0.195 119 K C 0.723 177.298 176.600 -0.041 0.000 1.036 119 K CA 0.453 56.626 56.287 -0.190 0.000 0.984 119 K CB -0.129 32.186 32.500 -0.309 0.000 0.788 119 K HN 0.476 nan 8.250 nan 0.000 0.488 120 N N 0.804 119.468 118.700 -0.059 0.000 2.203 120 N HA 0.044 4.486 4.740 -0.496 0.000 0.207 120 N C -0.599 174.951 175.510 0.067 0.000 1.130 120 N CA 0.167 53.264 53.050 0.078 0.000 0.861 120 N CB 0.722 39.195 38.487 -0.023 0.000 1.005 120 N HN 0.049 nan 8.380 nan 0.000 0.507 121 R N 0.029 120.379 120.500 -0.251 0.000 2.310 121 R HA 0.302 4.345 4.340 -0.496 0.000 0.316 121 R C 1.061 176.834 176.300 -0.878 0.000 1.004 121 R CA -0.326 55.396 56.100 -0.630 0.000 0.900 121 R CB 1.021 30.728 30.300 -0.989 0.000 1.152 121 R HN -0.033 nan 8.270 nan 0.000 0.513 122 G N 2.369 110.692 108.800 -0.795 0.000 2.448 122 G HA2 -0.255 3.407 3.960 -0.496 0.000 0.219 122 G HA3 -0.255 3.407 3.960 -0.496 0.000 0.219 122 G C 1.055 175.732 174.900 -0.372 0.000 1.127 122 G CA 0.393 44.935 45.100 -0.929 0.000 0.766 122 G HN 0.644 nan 8.290 nan 0.000 0.552 123 F N -0.852 119.008 119.950 -0.150 0.000 2.661 123 F HA 0.371 4.601 4.527 -0.496 0.000 0.298 123 F C 2.247 177.964 175.800 -0.137 0.000 1.137 123 F CA 0.257 58.202 58.000 -0.093 0.000 1.454 123 F CB -0.202 38.776 39.000 -0.036 0.000 1.103 123 F HN 0.055 nan 8.300 nan 0.000 0.577 124 M N 0.030 119.328 119.600 -0.503 0.000 2.429 124 M HA 0.110 4.292 4.480 -0.496 0.000 0.265 124 M C 2.087 178.197 176.300 -0.316 0.000 1.120 124 M CA 0.923 56.018 55.300 -0.341 0.000 1.173 124 M CB -0.220 32.111 32.600 -0.450 0.000 1.343 124 M HN 0.214 nan 8.290 nan 0.000 0.464 125 L N -1.437 119.490 121.223 -0.495 0.000 2.109 125 L HA -0.130 3.913 4.340 -0.496 0.000 0.207 125 L C 2.120 178.755 176.870 -0.391 0.000 1.086 125 L CA 1.392 55.941 54.840 -0.485 0.000 0.760 125 L CB -0.532 41.071 42.059 -0.760 0.000 0.910 125 L HN 0.423 nan 8.230 nan 0.000 0.437 126 W N 0.824 121.924 121.300 -0.333 0.000 2.379 126 W HA -0.100 4.264 4.660 -0.494 0.000 0.307 126 W C -0.196 176.196 176.519 -0.212 0.000 1.200 126 W CA 0.402 57.599 57.345 -0.247 0.000 1.297 126 W CB -1.670 27.577 29.460 -0.354 0.000 1.140 126 W HN 0.099 nan 8.180 nan 0.000 0.507 127 P HA -0.207 nan 4.420 nan 0.000 0.215 127 P C 1.701 179.049 177.300 0.081 0.000 1.153 127 P CA 1.306 64.407 63.100 0.001 0.000 0.853 127 P CB -0.306 31.412 31.700 0.029 0.000 0.788 128 L N -1.067 120.158 121.223 0.003 0.000 2.012 128 L HA -0.133 3.909 4.340 -0.496 0.000 0.210 128 L C 2.284 179.136 176.870 -0.031 0.000 1.073 128 L CA 1.782 56.588 54.840 -0.056 0.000 0.748 128 L CB -1.607 40.354 42.059 -0.162 0.000 0.891 128 L HN -0.149 nan 8.230 nan 0.000 0.431 129 F N 0.554 120.441 119.950 -0.106 0.000 2.216 129 F HA -0.208 4.020 4.527 -0.499 0.000 0.300 129 F C 2.449 178.273 175.800 0.040 0.000 1.085 129 F CA 1.886 59.855 58.000 -0.051 0.000 1.326 129 F CB -0.308 38.668 39.000 -0.040 0.000 1.027 129 F HN 0.388 nan 8.300 nan 0.000 0.497 130 E N 0.590 120.795 120.200 0.009 0.000 2.150 130 E HA -0.200 3.852 4.350 -0.496 0.000 0.193 130 E C 1.990 178.534 176.600 -0.093 0.000 0.985 130 E CA 1.714 58.091 56.400 -0.039 0.000 0.814 130 E CB -0.288 29.515 29.700 0.171 0.000 0.752 130 E HN 0.698 nan 8.360 nan 0.000 0.466 131 I N -3.745 116.797 120.570 -0.046 0.000 4.070 131 I HA 0.392 4.264 4.170 -0.496 0.000 0.328 131 I C 0.614 176.712 176.117 -0.032 0.000 1.298 131 I CA -0.035 61.261 61.300 -0.007 0.000 1.173 131 I CB 1.145 39.196 38.000 0.085 0.000 1.051 131 I HN -0.011 nan 8.210 nan 0.000 0.409 132 A N 2.233 124.977 122.820 -0.126 0.000 3.409 132 A HA 0.513 4.535 4.320 -0.496 0.000 0.282 132 A C -2.095 175.377 177.584 -0.185 0.000 1.064 132 A CA -0.678 51.275 52.037 -0.141 0.000 0.889 132 A CB -0.110 18.760 19.000 -0.216 0.000 1.251 132 A HN 0.074 nan 8.150 nan 0.000 0.538 133 P HA -0.140 nan 4.420 nan 0.000 0.222 133 P C 0.623 177.944 177.300 0.035 0.000 1.147 133 P CA 1.238 64.155 63.100 -0.306 0.000 0.790 133 P CB 0.317 31.721 31.700 -0.493 0.000 0.780 134 E N -0.691 119.496 120.200 -0.022 0.000 2.437 134 E HA 0.113 4.165 4.350 -0.496 0.000 0.189 134 E C 0.526 177.112 176.600 -0.023 0.000 1.054 134 E CA -0.537 55.869 56.400 0.010 0.000 0.874 134 E CB -0.208 29.491 29.700 -0.002 0.000 1.011 134 E HN 0.213 nan 8.360 nan 0.000 0.474 135 L N 1.676 122.854 121.223 -0.074 0.000 2.453 135 L HA 0.056 4.098 4.340 -0.496 0.000 0.272 135 L C -0.582 176.199 176.870 -0.149 0.000 1.182 135 L CA -0.035 54.697 54.840 -0.180 0.000 0.858 135 L CB 0.671 42.508 42.059 -0.370 0.000 1.120 135 L HN -0.221 nan 8.230 nan 0.000 0.474 136 V N 5.505 125.333 119.914 -0.144 0.000 2.495 136 V HA 0.353 4.175 4.120 -0.496 0.000 0.298 136 V C -0.074 175.952 176.094 -0.114 0.000 1.031 136 V CA -0.600 61.666 62.300 -0.057 0.000 0.871 136 V CB 1.468 33.297 31.823 0.011 0.000 0.988 136 V HN 0.498 nan 8.190 nan 0.000 0.432 137 F N 4.990 124.929 119.950 -0.019 0.000 2.444 137 F HA 0.285 4.520 4.527 -0.487 0.000 0.331 137 F C -1.013 174.790 175.800 0.006 0.000 1.167 137 F CA -1.311 56.682 58.000 -0.010 0.000 1.262 137 F CB 0.388 39.377 39.000 -0.019 0.000 1.196 137 F HN 0.370 nan 8.300 nan 0.000 0.583 138 P HA -0.150 nan 4.420 nan 0.000 0.220 138 P C 0.581 177.946 177.300 0.108 0.000 1.148 138 P CA 1.295 64.471 63.100 0.128 0.000 0.803 138 P CB -0.035 31.738 31.700 0.123 0.000 0.782 139 D N -1.599 118.872 120.400 0.119 0.000 2.328 139 D HA 0.084 4.426 4.640 -0.496 0.000 0.226 139 D C 1.395 177.731 176.300 0.060 0.000 1.066 139 D CA 0.432 54.471 54.000 0.066 0.000 0.861 139 D CB -0.815 40.005 40.800 0.034 0.000 0.912 139 D HN 0.216 nan 8.370 nan 0.000 0.521 140 G N 0.133 108.985 108.800 0.087 0.000 2.199 140 G HA2 -0.282 3.380 3.960 -0.496 0.000 0.254 140 G HA3 -0.282 3.380 3.960 -0.496 0.000 0.254 140 G C 0.019 174.972 174.900 0.088 0.000 0.982 140 G CA 0.020 45.165 45.100 0.075 0.000 0.632 140 G HN 0.452 nan 8.290 nan 0.000 0.529 141 E N 0.610 120.873 120.200 0.106 0.000 2.384 141 E HA 0.390 4.442 4.350 -0.496 0.000 0.266 141 E C 0.626 177.355 176.600 0.215 0.000 1.012 141 E CA 0.208 56.666 56.400 0.096 0.000 0.901 141 E CB 0.435 30.119 29.700 -0.027 0.000 0.967 141 E HN 0.438 nan 8.360 nan 0.000 0.435 142 M N 3.260 122.943 119.600 0.138 0.000 2.188 142 M HA 0.036 4.219 4.480 -0.496 0.000 0.357 142 M C 1.116 177.514 176.300 0.164 0.000 1.204 142 M CA -0.400 54.983 55.300 0.139 0.000 1.095 142 M CB 1.046 33.696 32.600 0.082 0.000 1.604 142 M HN 0.491 nan 8.290 nan 0.000 0.464 143 L N 4.743 126.075 121.223 0.182 0.000 2.043 143 L HA -0.211 3.831 4.340 -0.496 0.000 0.212 143 L C 2.599 179.470 176.870 0.001 0.000 1.075 143 L CA 2.131 57.062 54.840 0.152 0.000 0.752 143 L CB -0.520 41.584 42.059 0.076 0.000 0.891 143 L HN 0.777 nan 8.230 nan 0.000 0.432 144 R N -1.047 119.472 120.500 0.032 0.000 2.120 144 R HA -0.202 3.840 4.340 -0.496 0.000 0.234 144 R C 2.187 178.511 176.300 0.040 0.000 1.123 144 R CA 1.672 57.751 56.100 -0.034 0.000 0.975 144 R CB -0.818 29.557 30.300 0.125 0.000 0.866 144 R HN 0.569 nan 8.270 nan 0.000 0.446 145 Q N 1.034 120.870 119.800 0.060 0.000 2.083 145 Q HA -0.033 4.010 4.340 -0.496 0.000 0.198 145 Q C 2.141 178.157 176.000 0.026 0.000 0.969 145 Q CA 1.198 57.042 55.803 0.068 0.000 0.838 145 Q CB 0.019 28.777 28.738 0.034 0.000 0.900 145 Q HN 0.449 nan 8.270 nan 0.000 0.436 146 I N 0.778 121.339 120.570 -0.016 0.000 2.264 146 I HA -0.322 3.550 4.170 -0.496 0.000 0.248 146 I C 1.969 178.053 176.117 -0.055 0.000 1.111 146 I CA 1.059 62.331 61.300 -0.045 0.000 1.382 146 I CB -0.136 37.832 38.000 -0.054 0.000 1.060 146 I HN 0.246 nan 8.210 nan 0.000 0.418 147 L N -0.680 120.446 121.223 -0.163 0.000 2.313 147 L HA -0.132 3.910 4.340 -0.496 0.000 0.214 147 L C 2.345 179.106 176.870 -0.182 0.000 1.119 147 L CA 0.722 55.390 54.840 -0.286 0.000 0.809 147 L CB -0.615 40.991 42.059 -0.755 0.000 0.933 147 L HN 0.350 nan 8.230 nan 0.000 0.449 148 H N -1.012 118.009 119.070 -0.081 0.000 2.535 148 H HA 0.012 4.270 4.556 -0.497 0.000 0.273 148 H C 2.102 177.404 175.328 -0.043 0.000 0.983 148 H CA 1.771 57.799 56.048 -0.033 0.000 1.238 148 H CB 0.420 30.163 29.762 -0.032 0.000 1.412 148 H HN 0.421 nan 8.280 nan 0.000 0.562 149 T N -2.486 112.085 114.554 0.028 0.000 2.978 149 T HA 0.195 4.247 4.350 -0.496 0.000 0.248 149 T C 1.067 175.691 174.700 -0.126 0.000 1.018 149 T CA -0.315 61.765 62.100 -0.033 0.000 1.026 149 T CB 0.823 69.669 68.868 -0.036 0.000 1.032 149 T HN -0.023 nan 8.240 nan 0.000 0.485 150 R N 1.287 121.656 120.500 -0.218 0.000 2.457 150 R HA 0.739 4.782 4.340 -0.496 0.000 0.284 150 R C -0.573 175.336 176.300 -0.652 0.000 1.024 150 R CA -0.483 55.339 56.100 -0.463 0.000 1.025 150 R CB 1.283 31.220 30.300 -0.605 0.000 1.063 150 R HN 0.366 nan 8.270 nan 0.000 0.493 151 A N 3.304 125.745 122.820 -0.630 0.000 2.309 151 A HA 0.527 4.550 4.320 -0.496 0.000 0.290 151 A C -0.976 176.228 177.584 -0.633 0.000 1.206 151 A CA -0.170 51.610 52.037 -0.427 0.000 0.850 151 A CB 0.014 18.883 19.000 -0.218 0.000 1.118 151 A HN 0.492 nan 8.150 nan 0.000 0.523 152 F N 0.788 120.776 119.950 0.064 0.000 2.563 152 F HA 0.347 4.577 4.527 -0.495 0.000 0.316 152 F C 0.077 175.958 175.800 0.135 0.000 1.076 152 F CA -1.103 56.960 58.000 0.105 0.000 0.921 152 F CB 1.535 40.645 39.000 0.182 0.000 1.209 152 F HN 0.493 nan 8.300 nan 0.000 0.462 153 D N 1.791 122.394 120.400 0.339 0.000 2.423 153 D HA 0.064 4.406 4.640 -0.496 0.000 0.238 153 D C -0.038 176.393 176.300 0.218 0.000 1.142 153 D CA 0.031 54.164 54.000 0.222 0.000 0.884 153 D CB 0.697 41.614 40.800 0.195 0.000 1.199 153 D HN 0.368 nan 8.370 nan 0.000 0.438 154 K N 0.739 121.219 120.400 0.134 0.000 2.485 154 K HA 0.131 4.153 4.320 -0.496 0.000 0.277 154 K C -0.211 176.436 176.600 0.077 0.000 0.990 154 K CA -0.065 56.268 56.287 0.076 0.000 0.994 154 K CB 0.410 32.935 32.500 0.041 0.000 0.906 154 K HN 0.199 nan 8.250 nan 0.000 0.488 155 L N 3.694 124.919 121.223 0.004 0.000 2.471 155 L HA 0.278 4.321 4.340 -0.496 0.000 0.263 155 L C -1.219 175.709 176.870 0.096 0.000 0.985 155 L CA -0.378 54.504 54.840 0.070 0.000 0.868 155 L CB 1.039 43.142 42.059 0.073 0.000 1.203 155 L HN 0.526 nan 8.230 nan 0.000 0.429 156 N N 3.321 122.097 118.700 0.128 0.000 2.476 156 N HA 0.353 4.795 4.740 -0.496 0.000 0.275 156 N C -0.526 175.088 175.510 0.174 0.000 1.190 156 N CA -0.542 52.572 53.050 0.107 0.000 0.977 156 N CB 1.264 39.771 38.487 0.033 0.000 1.200 156 N HN 0.481 nan 8.380 nan 0.000 0.515 157 K N 0.175 120.588 120.400 0.021 0.000 2.258 157 K HA 0.036 4.058 4.320 -0.496 0.000 0.264 157 K C 0.640 177.280 176.600 0.067 0.000 1.007 157 K CA -0.367 55.851 56.287 -0.115 0.000 0.941 157 K CB 1.101 33.459 32.500 -0.236 0.000 0.966 157 K HN 0.462 nan 8.250 nan 0.000 0.480 158 W N 0.000 121.279 121.300 -0.035 0.000 2.388 158 W HA 0.000 4.363 4.660 -0.494 0.000 0.303 158 W CA 0.000 57.368 57.345 0.039 0.000 1.226 158 W CB 0.000 29.529 29.460 0.116 0.000 1.126 158 W HN 0.000 nan 8.180 nan 0.000 0.535