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 3ilj_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVAYIAIGSN LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPLGPQDQ DATA SEQUENCE PDYLNAAVAL ETSLAPEELL NHTQRIELQQ GRVRKAERWG PRTLALDIML 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 0.000 174.453 174.700 -0.411 0.000 1.109 1 T CA 0.000 61.900 62.100 -0.334 0.000 1.349 1 T CB 0.000 68.533 68.868 -0.558 0.000 0.612 2 V N 2.469 122.141 119.914 -0.404 0.000 2.385 2 V HA 0.721 4.869 4.120 0.046 0.000 0.269 2 V C 0.512 176.251 176.094 -0.591 0.000 1.043 2 V CA -0.400 61.613 62.300 -0.479 0.000 0.906 2 V CB 0.834 32.398 31.823 -0.431 0.000 0.995 2 V HN 1.106 nan 8.190 nan 0.000 0.467 3 A N 5.185 127.657 122.820 -0.580 0.000 2.324 3 A HA 0.821 5.168 4.320 0.046 0.000 0.330 3 A C -1.270 176.056 177.584 -0.430 0.000 1.165 3 A CA -0.449 51.346 52.037 -0.404 0.000 0.813 3 A CB 0.688 19.570 19.000 -0.196 0.000 1.197 3 A HN 0.696 nan 8.150 nan 0.000 0.484 4 Y N 1.320 121.595 120.300 -0.043 0.000 2.328 4 Y HA 0.561 5.135 4.550 0.039 0.000 0.337 4 Y C 0.012 175.918 175.900 0.010 0.000 0.966 4 Y CA -0.272 57.809 58.100 -0.031 0.000 1.136 4 Y CB 1.520 39.944 38.460 -0.059 0.000 1.170 4 Y HN 0.475 nan 8.280 nan 0.000 0.470 5 I N 3.178 123.837 120.570 0.148 0.000 2.433 5 I HA 0.639 4.836 4.170 0.046 0.000 0.292 5 I C -0.314 175.860 176.117 0.095 0.000 1.001 5 I CA -0.983 60.381 61.300 0.106 0.000 1.119 5 I CB 1.700 39.744 38.000 0.074 0.000 1.289 5 I HN 0.660 nan 8.210 nan 0.000 0.438 6 A N 7.551 130.409 122.820 0.064 0.000 2.301 6 A HA 0.804 5.152 4.320 0.046 0.000 0.312 6 A C -0.551 177.062 177.584 0.049 0.000 1.182 6 A CA -0.384 51.683 52.037 0.050 0.000 0.826 6 A CB 0.489 19.488 19.000 -0.002 0.000 1.134 6 A HN 0.665 nan 8.150 nan 0.000 0.501 7 I N 1.674 122.275 120.570 0.052 0.000 2.433 7 I HA 0.589 4.786 4.170 0.046 0.000 0.292 7 I C 0.568 176.696 176.117 0.018 0.000 1.001 7 I CA -0.384 60.927 61.300 0.019 0.000 1.119 7 I CB 2.357 40.345 38.000 -0.020 0.000 1.289 7 I HN 0.717 nan 8.210 nan 0.000 0.438 8 G N 2.815 111.626 108.800 0.018 0.000 2.662 8 G HA2 0.558 4.546 3.960 0.046 0.000 0.302 8 G HA3 0.558 4.546 3.960 0.046 0.000 0.302 8 G C -1.563 173.371 174.900 0.057 0.000 1.389 8 G CA -0.401 44.737 45.100 0.063 0.000 0.998 8 G HN 0.468 nan 8.290 nan 0.000 0.502 9 S N 0.050 115.748 115.700 -0.002 0.000 2.538 9 S HA 0.445 4.942 4.470 0.046 0.000 0.288 9 S C 0.208 174.575 174.600 -0.388 0.000 1.108 9 S CA -0.787 57.312 58.200 -0.168 0.000 0.971 9 S CB 1.156 64.202 63.200 -0.257 0.000 1.041 9 S HN 0.740 nan 8.310 nan 0.000 0.483 10 N N 4.500 122.849 118.700 -0.585 0.000 2.238 10 N HA 0.219 4.987 4.740 0.046 0.000 0.222 10 N C -0.139 175.109 175.510 -0.437 0.000 1.133 10 N CA -0.308 52.227 53.050 -0.858 0.000 0.854 10 N CB -0.238 37.462 38.487 -1.312 0.000 1.041 10 N HN 0.486 nan 8.380 nan 0.000 0.510 11 L N 0.154 121.202 121.223 -0.291 0.000 2.467 11 L HA 0.232 4.600 4.340 0.046 0.000 0.270 11 L C 1.590 178.401 176.870 -0.098 0.000 1.205 11 L CA -0.274 54.462 54.840 -0.174 0.000 0.828 11 L CB 0.515 42.487 42.059 -0.144 0.000 1.101 11 L HN 0.209 nan 8.230 nan 0.000 0.479 12 A N 1.649 124.440 122.820 -0.047 0.000 1.933 12 A HA -0.119 4.229 4.320 0.046 0.000 0.218 12 A C 1.376 179.016 177.584 0.093 0.000 1.175 12 A CA 1.585 53.635 52.037 0.023 0.000 0.628 12 A CB -0.122 18.883 19.000 0.009 0.000 0.814 12 A HN 0.565 nan 8.150 nan 0.000 0.444 13 S N -0.377 115.350 115.700 0.045 0.000 2.252 13 S HA 0.488 4.985 4.470 0.046 0.000 0.187 13 S C -2.217 172.369 174.600 -0.024 0.000 1.587 13 S CA -1.156 57.086 58.200 0.070 0.000 1.215 13 S CB 0.924 64.155 63.200 0.051 0.000 1.085 13 S HN 0.259 nan 8.310 nan 0.000 0.466 14 P HA 0.173 nan 4.420 nan 0.000 0.251 14 P C 1.341 178.458 177.300 -0.304 0.000 1.223 14 P CA -0.004 62.938 63.100 -0.265 0.000 0.796 14 P CB 0.148 31.567 31.700 -0.469 0.000 1.068 15 L N 0.071 121.151 121.223 -0.238 0.000 2.042 15 L HA -0.174 4.193 4.340 0.046 0.000 0.210 15 L C 2.378 179.169 176.870 -0.132 0.000 1.076 15 L CA 1.689 56.405 54.840 -0.205 0.000 0.749 15 L CB -0.755 41.283 42.059 -0.036 0.000 0.893 15 L HN 0.038 nan 8.230 nan 0.000 0.432 16 E N -0.617 119.533 120.200 -0.083 0.000 2.107 16 E HA -0.248 4.129 4.350 0.046 0.000 0.191 16 E C 2.153 178.708 176.600 -0.075 0.000 0.982 16 E CA 0.738 57.105 56.400 -0.054 0.000 0.809 16 E CB 0.009 29.691 29.700 -0.030 0.000 0.756 16 E HN 0.457 nan 8.360 nan 0.000 0.459 17 Q N 0.758 120.494 119.800 -0.107 0.000 2.046 17 Q HA -0.145 4.222 4.340 0.046 0.000 0.200 17 Q C 2.258 178.177 176.000 -0.135 0.000 0.975 17 Q CA 1.214 56.951 55.803 -0.109 0.000 0.836 17 Q CB 0.175 28.840 28.738 -0.123 0.000 0.896 17 Q HN 0.129 nan 8.270 nan 0.000 0.428 18 V N 1.897 121.681 119.914 -0.216 0.000 2.343 18 V HA -0.279 3.869 4.120 0.046 0.000 0.247 18 V C 2.125 178.121 176.094 -0.162 0.000 1.051 18 V CA 1.867 64.004 62.300 -0.271 0.000 1.036 18 V CB -0.688 30.804 31.823 -0.551 0.000 0.654 18 V HN 0.446 nan 8.190 nan 0.000 0.451 19 N N 0.242 118.879 118.700 -0.104 0.000 2.142 19 N HA -0.126 4.641 4.740 0.046 0.000 0.186 19 N C 1.965 177.467 175.510 -0.013 0.000 1.023 19 N CA 1.592 54.633 53.050 -0.014 0.000 0.852 19 N CB -0.223 38.276 38.487 0.019 0.000 0.998 19 N HN 0.485 nan 8.380 nan 0.000 0.424 20 A N 1.180 123.983 122.820 -0.028 0.000 1.940 20 A HA -0.065 4.282 4.320 0.046 0.000 0.219 20 A C 2.372 179.946 177.584 -0.015 0.000 1.176 20 A CA 1.967 53.993 52.037 -0.018 0.000 0.631 20 A CB -0.662 18.324 19.000 -0.024 0.000 0.814 20 A HN 0.356 nan 8.150 nan 0.000 0.446 21 A N -0.371 122.430 122.820 -0.032 0.000 1.898 21 A HA 0.023 4.371 4.320 0.046 0.000 0.216 21 A C 2.169 179.750 177.584 -0.005 0.000 1.181 21 A CA 1.363 53.387 52.037 -0.022 0.000 0.620 21 A CB -0.578 18.396 19.000 -0.044 0.000 0.819 21 A HN 0.461 nan 8.150 nan 0.000 0.442 22 L N -0.543 120.678 121.223 -0.003 0.000 2.042 22 L HA -0.227 4.141 4.340 0.046 0.000 0.210 22 L C 2.667 179.551 176.870 0.024 0.000 1.076 22 L CA 2.054 56.908 54.840 0.023 0.000 0.749 22 L CB -0.419 41.674 42.059 0.055 0.000 0.893 22 L HN 0.488 nan 8.230 nan 0.000 0.432 23 K N 0.290 120.701 120.400 0.019 0.000 2.057 23 K HA -0.186 4.162 4.320 0.046 0.000 0.207 23 K C 2.134 178.743 176.600 0.016 0.000 1.049 23 K CA 1.316 57.614 56.287 0.019 0.000 0.931 23 K CB -0.091 32.419 32.500 0.015 0.000 0.714 23 K HN 0.262 nan 8.250 nan 0.000 0.440 24 A N 1.319 124.148 122.820 0.014 0.000 1.933 24 A HA -0.129 4.218 4.320 0.046 0.000 0.218 24 A C 2.100 179.694 177.584 0.017 0.000 1.175 24 A CA 1.325 53.373 52.037 0.019 0.000 0.628 24 A CB -0.602 18.412 19.000 0.023 0.000 0.814 24 A HN 0.333 nan 8.150 nan 0.000 0.444 25 L N -0.850 120.383 121.223 0.015 0.000 2.083 25 L HA -0.123 4.244 4.340 0.046 0.000 0.209 25 L C 2.713 179.580 176.870 -0.005 0.000 1.083 25 L CA 1.097 55.942 54.840 0.008 0.000 0.752 25 L CB -0.676 41.391 42.059 0.013 0.000 0.899 25 L HN 0.498 nan 8.230 nan 0.000 0.433 26 G N -1.204 107.600 108.800 0.007 0.000 2.534 26 G HA2 -0.174 3.814 3.960 0.046 0.000 0.217 26 G HA3 -0.174 3.814 3.960 0.046 0.000 0.217 26 G C 0.985 175.891 174.900 0.010 0.000 1.128 26 G CA 0.343 45.453 45.100 0.016 0.000 0.784 26 G HN 0.272 nan 8.290 nan 0.000 0.542 27 D N 0.155 120.554 120.400 -0.001 0.000 2.350 27 D HA 0.112 4.779 4.640 0.046 0.000 0.213 27 D C 1.184 177.459 176.300 -0.042 0.000 1.031 27 D CA -0.261 53.734 54.000 -0.008 0.000 0.861 27 D CB 0.335 41.138 40.800 0.005 0.000 0.926 27 D HN 0.266 nan 8.370 nan 0.000 0.520 28 I N 2.515 123.037 120.570 -0.081 0.000 2.752 28 I HA -0.032 4.165 4.170 0.046 0.000 0.289 28 I C -1.941 174.059 176.117 -0.196 0.000 1.197 28 I CA -1.311 59.854 61.300 -0.224 0.000 1.432 28 I CB 0.245 38.092 38.000 -0.255 0.000 1.359 28 I HN -0.277 nan 8.210 nan 0.000 0.571 29 P HA -0.035 nan 4.420 nan 0.000 0.265 29 P C -0.201 177.050 177.300 -0.083 0.000 1.187 29 P CA 0.213 63.245 63.100 -0.114 0.000 0.766 29 P CB 0.281 31.938 31.700 -0.072 0.000 0.820 30 E N -1.146 119.037 120.200 -0.029 0.000 2.971 30 E HA -0.167 4.211 4.350 0.046 0.000 0.278 30 E C -0.547 176.060 176.600 0.012 0.000 1.009 30 E CA 0.670 57.069 56.400 -0.001 0.000 0.862 30 E CB -1.798 27.905 29.700 0.006 0.000 1.436 30 E HN 0.436 nan 8.360 nan 0.000 0.434 31 S N -0.928 114.780 115.700 0.012 0.000 2.564 31 S HA 0.694 5.192 4.470 0.046 0.000 0.274 31 S C -0.690 173.970 174.600 0.101 0.000 1.124 31 S CA -0.780 57.429 58.200 0.015 0.000 0.869 31 S CB 1.765 64.934 63.200 -0.052 0.000 1.105 31 S HN 0.435 nan 8.310 nan 0.000 0.472 32 H N -1.590 117.443 119.070 -0.062 0.000 3.064 32 H HA 0.636 5.220 4.556 0.047 0.000 0.352 32 H C -1.479 173.817 175.328 -0.054 0.000 1.260 32 H CA -1.065 54.952 56.048 -0.051 0.000 1.160 32 H CB 0.319 30.055 29.762 -0.043 0.000 1.879 32 H HN 0.487 nan 8.280 nan 0.000 0.544 33 I N 2.992 123.538 120.570 -0.039 0.000 2.471 33 I HA -0.027 4.171 4.170 0.046 0.000 0.286 33 I C 0.681 176.737 176.117 -0.101 0.000 1.079 33 I CA -0.109 61.138 61.300 -0.089 0.000 1.398 33 I CB 0.835 38.832 38.000 -0.006 0.000 1.403 33 I HN 0.590 nan 8.210 nan 0.000 0.530 34 L N 4.208 125.328 121.223 -0.172 0.000 2.221 34 L HA 0.153 4.521 4.340 0.046 0.000 0.202 34 L C 0.938 177.788 176.870 -0.032 0.000 1.074 34 L CA 0.849 55.623 54.840 -0.109 0.000 0.795 34 L CB -0.071 41.889 42.059 -0.165 0.000 0.960 34 L HN 0.616 nan 8.230 nan 0.000 0.458 35 T N -0.983 113.557 114.554 -0.023 0.000 2.885 35 T HA 0.530 4.908 4.350 0.046 0.000 0.322 35 T C -1.624 173.102 174.700 0.042 0.000 1.387 35 T CA -0.392 61.718 62.100 0.016 0.000 1.041 35 T CB 1.806 70.691 68.868 0.028 0.000 1.287 35 T HN -0.263 nan 8.240 nan 0.000 0.491 36 V N 3.652 123.597 119.914 0.052 0.000 2.588 36 V HA 0.619 4.767 4.120 0.046 0.000 0.304 36 V C 0.646 176.794 176.094 0.090 0.000 1.042 36 V CA -0.851 61.503 62.300 0.090 0.000 0.877 36 V CB 1.814 33.698 31.823 0.101 0.000 0.996 36 V HN 1.100 nan 8.190 nan 0.000 0.425 37 S N 3.775 119.567 115.700 0.153 0.000 2.596 37 S HA 0.290 4.788 4.470 0.046 0.000 0.260 37 S C 0.475 175.138 174.600 0.106 0.000 1.336 37 S CA -0.365 57.942 58.200 0.179 0.000 0.993 37 S CB 0.673 64.060 63.200 0.311 0.000 0.923 37 S HN 0.694 nan 8.310 nan 0.000 0.567 38 S N 0.907 116.621 115.700 0.022 0.000 2.572 38 S HA 0.276 4.773 4.470 0.046 0.000 0.267 38 S C -0.318 174.227 174.600 -0.092 0.000 1.361 38 S CA -0.112 57.947 58.200 -0.235 0.000 1.009 38 S CB -0.372 62.572 63.200 -0.427 0.000 0.888 38 S HN 0.490 nan 8.310 nan 0.000 0.553 39 F N 1.468 121.299 119.950 -0.199 0.000 2.410 39 F HA 0.419 4.973 4.527 0.045 0.000 0.348 39 F C 0.092 175.810 175.800 -0.138 0.000 1.106 39 F CA -1.214 56.734 58.000 -0.087 0.000 1.163 39 F CB -0.279 38.686 39.000 -0.058 0.000 1.129 39 F HN 0.392 nan 8.300 nan 0.000 0.516 40 Y N 1.314 121.839 120.300 0.376 0.000 2.509 40 Y HA 0.524 5.102 4.550 0.047 0.000 0.341 40 Y C 0.260 176.410 175.900 0.417 0.000 1.038 40 Y CA -1.114 57.184 58.100 0.329 0.000 1.089 40 Y CB 1.743 40.347 38.460 0.240 0.000 1.241 40 Y HN 0.426 nan 8.280 nan 0.000 0.468 41 R N 1.570 122.394 120.500 0.540 0.000 2.255 41 R HA 0.500 4.867 4.340 0.046 0.000 0.326 41 R C -1.213 175.275 176.300 0.313 0.000 0.986 41 R CA -0.407 55.980 56.100 0.478 0.000 0.847 41 R CB 0.694 31.098 30.300 0.173 0.000 1.111 41 R HN 0.844 nan 8.270 nan 0.000 0.452 42 T N 2.686 117.417 114.554 0.294 0.000 2.812 42 T HA 0.468 4.846 4.350 0.046 0.000 0.282 42 T C -2.540 172.253 174.700 0.154 0.000 0.990 42 T CA -2.304 59.912 62.100 0.192 0.000 0.960 42 T CB 1.854 70.801 68.868 0.132 0.000 0.948 42 T HN 0.352 nan 8.240 nan 0.000 0.438 43 P HA 0.263 nan 4.420 nan 0.000 0.270 43 P C -2.640 174.722 177.300 0.103 0.000 1.227 43 P CA -0.981 62.178 63.100 0.098 0.000 0.788 43 P CB -0.469 31.284 31.700 0.088 0.000 0.926 44 P HA 0.315 nan 4.420 nan 0.000 0.300 44 P C -0.797 176.563 177.300 0.100 0.000 1.356 44 P CA -0.111 63.055 63.100 0.109 0.000 0.823 44 P CB 0.568 32.330 31.700 0.104 0.000 0.934 45 L N 2.384 123.670 121.223 0.104 0.000 2.375 45 L HA 0.513 4.881 4.340 0.046 0.000 0.271 45 L C 1.639 178.566 176.870 0.096 0.000 1.107 45 L CA 0.240 55.138 54.840 0.096 0.000 0.806 45 L CB 0.265 42.385 42.059 0.102 0.000 1.146 45 L HN 0.693 nan 8.230 nan 0.000 0.447 46 G N 3.261 112.108 108.800 0.078 0.000 2.620 46 G HA2 -0.280 3.707 3.960 0.046 0.000 0.315 46 G HA3 -0.280 3.707 3.960 0.046 0.000 0.315 46 G C -2.108 172.835 174.900 0.073 0.000 1.179 46 G CA -0.514 44.628 45.100 0.070 0.000 0.971 46 G HN 0.528 nan 8.290 nan 0.000 0.544 47 P HA 0.217 nan 4.420 nan 0.000 0.258 47 P C 0.758 178.121 177.300 0.104 0.000 1.172 47 P CA 1.155 64.308 63.100 0.089 0.000 0.762 47 P CB 0.475 32.240 31.700 0.110 0.000 0.764 48 Q N 1.742 121.591 119.800 0.082 0.000 2.250 48 Q HA -0.080 4.288 4.340 0.046 0.000 0.200 48 Q C 0.825 176.877 176.000 0.087 0.000 0.941 48 Q CA 1.020 56.868 55.803 0.075 0.000 0.872 48 Q CB -0.470 28.299 28.738 0.052 0.000 0.965 48 Q HN 0.225 nan 8.270 nan 0.000 0.480 49 D N 1.513 121.971 120.400 0.097 0.000 2.389 49 D HA -0.101 4.566 4.640 0.046 0.000 0.221 49 D C -0.129 176.258 176.300 0.146 0.000 0.974 49 D CA 0.705 54.769 54.000 0.106 0.000 0.923 49 D CB -0.119 40.741 40.800 0.101 0.000 0.892 49 D HN 0.508 nan 8.370 nan 0.000 0.518 50 Q N 0.932 120.840 119.800 0.181 0.000 2.364 50 Q HA 0.281 4.649 4.340 0.046 0.000 0.267 50 Q C -2.231 173.799 176.000 0.049 0.000 0.999 50 Q CA -1.387 54.510 55.803 0.156 0.000 0.886 50 Q CB 0.290 29.145 28.738 0.195 0.000 1.243 50 Q HN 0.058 nan 8.270 nan 0.000 0.415 51 P HA 0.082 nan 4.420 nan 0.000 0.279 51 P C -0.988 176.292 177.300 -0.033 0.000 1.252 51 P CA -0.534 62.537 63.100 -0.048 0.000 0.811 51 P CB 0.612 32.244 31.700 -0.114 0.000 1.035 52 D N 0.543 120.962 120.400 0.031 0.000 2.414 52 D HA 0.049 4.716 4.640 0.046 0.000 0.242 52 D C -0.244 176.140 176.300 0.140 0.000 1.129 52 D CA 0.676 54.750 54.000 0.123 0.000 0.885 52 D CB 0.034 40.911 40.800 0.127 0.000 1.198 52 D HN 0.283 nan 8.370 nan 0.000 0.437 53 Y N 0.616 120.966 120.300 0.084 0.000 2.320 53 Y HA 0.280 4.859 4.550 0.047 0.000 0.324 53 Y C 0.499 176.476 175.900 0.130 0.000 1.190 53 Y CA -0.568 57.537 58.100 0.008 0.000 1.215 53 Y CB 1.120 39.487 38.460 -0.155 0.000 1.221 53 Y HN 0.216 nan 8.280 nan 0.000 0.486 54 L N 4.246 125.465 121.223 -0.007 0.000 2.264 54 L HA 0.437 4.805 4.340 0.046 0.000 0.289 54 L C -1.238 175.612 176.870 -0.034 0.000 1.044 54 L CA -0.188 54.524 54.840 -0.212 0.000 0.807 54 L CB 0.342 41.834 42.059 -0.946 0.000 1.192 54 L HN 0.755 nan 8.230 nan 0.000 0.425 55 N N 3.594 122.369 118.700 0.124 0.000 2.269 55 N HA 0.872 5.640 4.740 0.046 0.000 0.304 55 N C -1.289 174.372 175.510 0.253 0.000 1.072 55 N CA -0.427 52.721 53.050 0.164 0.000 0.802 55 N CB 2.148 40.774 38.487 0.232 0.000 1.348 55 N HN 0.707 nan 8.380 nan 0.000 0.484 56 A N 0.558 123.497 122.820 0.199 0.000 2.602 56 A HA 0.892 5.240 4.320 0.046 0.000 0.290 56 A C -1.670 176.035 177.584 0.202 0.000 1.114 56 A CA -0.650 51.559 52.037 0.286 0.000 0.683 56 A CB 1.122 20.307 19.000 0.307 0.000 1.281 56 A HN 0.649 nan 8.150 nan 0.000 0.416 57 A N -0.177 122.774 122.820 0.219 0.000 2.374 57 A HA 0.774 5.122 4.320 0.046 0.000 0.317 57 A C -1.096 176.591 177.584 0.171 0.000 1.094 57 A CA -0.533 51.604 52.037 0.166 0.000 0.765 57 A CB 1.433 20.517 19.000 0.141 0.000 1.268 57 A HN 1.513 nan 8.150 nan 0.000 0.438 58 V N 0.941 120.947 119.914 0.153 0.000 2.588 58 V HA 0.682 4.830 4.120 0.046 0.000 0.304 58 V C 0.312 176.464 176.094 0.097 0.000 1.042 58 V CA -0.434 61.934 62.300 0.113 0.000 0.877 58 V CB 1.691 33.554 31.823 0.068 0.000 0.996 58 V HN 1.268 nan 8.190 nan 0.000 0.425 59 A N 4.918 127.757 122.820 0.031 0.000 2.252 59 A HA 0.782 5.130 4.320 0.046 0.000 0.309 59 A C -0.908 176.529 177.584 -0.245 0.000 1.285 59 A CA -0.256 51.655 52.037 -0.209 0.000 0.900 59 A CB 0.418 19.327 19.000 -0.151 0.000 1.157 59 A HN 0.800 nan 8.150 nan 0.000 0.536 60 L N 2.166 123.202 121.223 -0.310 0.000 2.305 60 L HA 0.578 4.946 4.340 0.046 0.000 0.284 60 L C -0.097 176.561 176.870 -0.353 0.000 1.013 60 L CA -0.381 54.294 54.840 -0.274 0.000 0.819 60 L CB 1.654 43.614 42.059 -0.165 0.000 1.227 60 L HN 0.732 nan 8.230 nan 0.000 0.417 61 E N 2.907 122.848 120.200 -0.433 0.000 2.289 61 E HA 0.513 4.890 4.350 0.046 0.000 0.278 61 E C -0.951 175.501 176.600 -0.246 0.000 1.032 61 E CA 0.160 56.328 56.400 -0.387 0.000 0.854 61 E CB 0.963 30.369 29.700 -0.491 0.000 1.046 61 E HN 0.617 nan 8.360 nan 0.000 0.409 62 T N 2.371 116.814 114.554 -0.186 0.000 2.982 62 T HA 0.333 4.710 4.350 0.046 0.000 0.321 62 T C -0.131 174.540 174.700 -0.048 0.000 1.229 62 T CA -0.527 61.522 62.100 -0.086 0.000 1.044 62 T CB 1.151 69.991 68.868 -0.048 0.000 1.184 62 T HN 0.250 nan 8.240 nan 0.000 0.477 63 S N 2.699 118.404 115.700 0.008 0.000 2.540 63 S HA 0.352 4.849 4.470 0.046 0.000 0.218 63 S C 0.734 175.383 174.600 0.083 0.000 0.977 63 S CA -0.336 57.884 58.200 0.034 0.000 0.918 63 S CB -0.225 62.991 63.200 0.026 0.000 0.806 63 S HN 0.543 nan 8.310 nan 0.000 0.496 64 L N 1.855 123.144 121.223 0.109 0.000 2.452 64 L HA 0.359 4.726 4.340 0.046 0.000 0.267 64 L C 0.812 177.810 176.870 0.213 0.000 1.188 64 L CA -0.745 54.177 54.840 0.138 0.000 0.821 64 L CB 0.164 42.302 42.059 0.132 0.000 1.102 64 L HN 0.143 nan 8.230 nan 0.000 0.470 65 A N 3.189 126.081 122.820 0.119 0.000 2.425 65 A HA 0.272 4.620 4.320 0.046 0.000 0.242 65 A C -1.576 175.944 177.584 -0.107 0.000 1.077 65 A CA -1.033 51.027 52.037 0.038 0.000 0.781 65 A CB -0.150 18.848 19.000 -0.003 0.000 1.020 65 A HN 0.616 nan 8.150 nan 0.000 0.494 66 P HA -0.203 nan 4.420 nan 0.000 0.216 66 P C 1.257 178.367 177.300 -0.317 0.000 1.150 66 P CA 1.699 64.276 63.100 -0.873 0.000 0.837 66 P CB 0.045 31.111 31.700 -1.057 0.000 0.786 67 E N 0.842 120.925 120.200 -0.194 0.000 2.152 67 E HA -0.191 4.187 4.350 0.046 0.000 0.192 67 E C 1.616 178.195 176.600 -0.035 0.000 0.983 67 E CA 1.191 57.534 56.400 -0.095 0.000 0.818 67 E CB -0.909 28.746 29.700 -0.074 0.000 0.758 67 E HN 0.342 nan 8.360 nan 0.000 0.467 68 E N 0.578 120.775 120.200 -0.005 0.000 2.106 68 E HA -0.130 4.247 4.350 0.046 0.000 0.192 68 E C 2.166 178.869 176.600 0.172 0.000 0.984 68 E CA 0.887 57.331 56.400 0.074 0.000 0.806 68 E CB -0.159 29.605 29.700 0.107 0.000 0.750 68 E HN 0.135 nan 8.360 nan 0.000 0.458 69 L N 1.148 122.452 121.223 0.135 0.000 2.046 69 L HA -0.152 4.216 4.340 0.046 0.000 0.208 69 L C 2.208 179.164 176.870 0.143 0.000 1.077 69 L CA 1.290 56.236 54.840 0.178 0.000 0.747 69 L CB -0.494 41.683 42.059 0.197 0.000 0.896 69 L HN 0.125 nan 8.230 nan 0.000 0.432 70 L N 0.018 121.280 121.223 0.064 0.000 2.079 70 L HA -0.223 4.144 4.340 0.046 0.000 0.210 70 L C 2.220 179.111 176.870 0.035 0.000 1.081 70 L CA 1.688 56.555 54.840 0.046 0.000 0.752 70 L CB -1.056 41.007 42.059 0.007 0.000 0.896 70 L HN 0.368 nan 8.230 nan 0.000 0.433 71 N N -0.752 117.951 118.700 0.005 0.000 2.069 71 N HA -0.214 4.554 4.740 0.046 0.000 0.191 71 N C 1.885 177.334 175.510 -0.102 0.000 1.031 71 N CA 1.795 54.800 53.050 -0.076 0.000 0.852 71 N CB -0.550 37.847 38.487 -0.151 0.000 1.018 71 N HN 0.549 nan 8.380 nan 0.000 0.423 72 H N 0.060 119.142 119.070 0.020 0.000 2.357 72 H HA -0.042 4.540 4.556 0.045 0.000 0.301 72 H C 2.093 177.436 175.328 0.024 0.000 1.082 72 H CA 1.920 57.982 56.048 0.023 0.000 1.342 72 H CB -0.427 29.352 29.762 0.028 0.000 1.389 72 H HN 0.441 nan 8.280 nan 0.000 0.511 73 T N -0.613 114.027 114.554 0.145 0.000 2.788 73 T HA -0.151 4.226 4.350 0.046 0.000 0.268 73 T C 1.930 176.668 174.700 0.062 0.000 1.044 73 T CA 1.112 63.269 62.100 0.095 0.000 1.139 73 T CB -0.206 68.716 68.868 0.090 0.000 0.867 73 T HN 0.345 nan 8.240 nan 0.000 0.454 74 Q N 0.522 120.350 119.800 0.045 0.000 2.119 74 Q HA -0.025 4.342 4.340 0.046 0.000 0.201 74 Q C 2.601 178.609 176.000 0.014 0.000 0.972 74 Q CA 1.202 57.020 55.803 0.026 0.000 0.847 74 Q CB -0.212 28.533 28.738 0.012 0.000 0.903 74 Q HN 0.605 nan 8.270 nan 0.000 0.433 75 R N 1.003 121.506 120.500 0.004 0.000 2.081 75 R HA -0.142 4.225 4.340 0.046 0.000 0.235 75 R C 2.036 178.348 176.300 0.021 0.000 1.131 75 R CA 1.295 57.395 56.100 -0.001 0.000 0.960 75 R CB -0.214 30.072 30.300 -0.023 0.000 0.856 75 R HN 0.222 nan 8.270 nan 0.000 0.436 76 I N 0.892 121.486 120.570 0.040 0.000 2.315 76 I HA -0.220 3.978 4.170 0.046 0.000 0.248 76 I C 2.141 178.271 176.117 0.021 0.000 1.117 76 I CA 1.407 62.729 61.300 0.036 0.000 1.404 76 I CB -0.314 37.715 38.000 0.048 0.000 1.071 76 I HN 0.319 nan 8.210 nan 0.000 0.419 77 E N 0.884 121.098 120.200 0.023 0.000 2.085 77 E HA -0.226 4.152 4.350 0.046 0.000 0.194 77 E C 2.326 178.931 176.600 0.009 0.000 0.994 77 E CA 1.275 57.685 56.400 0.016 0.000 0.801 77 E CB -0.135 29.580 29.700 0.025 0.000 0.743 77 E HN 0.470 nan 8.360 nan 0.000 0.453 78 L N 0.551 121.780 121.223 0.010 0.000 2.093 78 L HA -0.210 4.157 4.340 0.046 0.000 0.208 78 L C 2.500 179.372 176.870 0.004 0.000 1.085 78 L CA 1.178 56.022 54.840 0.006 0.000 0.755 78 L CB -0.236 41.826 42.059 0.004 0.000 0.904 78 L HN 0.132 nan 8.230 nan 0.000 0.435 79 Q N -0.873 118.931 119.800 0.005 0.000 2.137 79 Q HA -0.128 4.239 4.340 0.046 0.000 0.198 79 Q C 1.871 177.871 176.000 -0.001 0.000 0.960 79 Q CA 0.878 56.683 55.803 0.004 0.000 0.847 79 Q CB 0.188 28.932 28.738 0.010 0.000 0.915 79 Q HN 0.424 nan 8.270 nan 0.000 0.448 80 Q N -1.018 118.779 119.800 -0.004 0.000 2.319 80 Q HA 0.235 4.603 4.340 0.046 0.000 0.209 80 Q C 0.498 176.485 176.000 -0.023 0.000 0.884 80 Q CA 0.470 56.264 55.803 -0.014 0.000 0.938 80 Q CB 1.594 30.322 28.738 -0.017 0.000 1.098 80 Q HN 0.236 nan 8.270 nan 0.000 0.517 81 G N 0.782 109.571 108.800 -0.018 0.000 2.921 81 G HA2 0.697 4.684 3.960 0.046 0.000 0.291 81 G HA3 0.697 4.684 3.960 0.046 0.000 0.291 81 G C -1.128 173.764 174.900 -0.015 0.000 1.370 81 G CA -0.835 44.250 45.100 -0.024 0.000 0.847 81 G HN 0.116 nan 8.290 nan 0.000 0.532 82 R N -2.005 118.485 120.500 -0.016 0.000 2.799 82 R HA 0.703 5.070 4.340 0.046 0.000 0.270 82 R C -1.077 175.222 176.300 -0.000 0.000 1.010 82 R CA -0.903 55.194 56.100 -0.006 0.000 0.916 82 R CB 1.652 31.948 30.300 -0.007 0.000 1.228 82 R HN 0.784 nan 8.270 nan 0.000 0.469 83 V N -0.351 119.571 119.914 0.013 0.000 2.385 83 V HA 0.467 4.614 4.120 0.046 0.000 0.269 83 V C 0.159 176.275 176.094 0.037 0.000 1.043 83 V CA -0.966 61.350 62.300 0.027 0.000 0.906 83 V CB 0.783 32.628 31.823 0.036 0.000 0.995 83 V HN 0.632 nan 8.190 nan 0.000 0.467 84 R N 3.538 124.062 120.500 0.041 0.000 2.458 84 R HA 0.153 4.521 4.340 0.046 0.000 0.303 84 R C 0.818 177.192 176.300 0.124 0.000 1.013 84 R CA -0.023 56.121 56.100 0.074 0.000 1.026 84 R CB 0.692 31.031 30.300 0.065 0.000 0.948 84 R HN 0.709 nan 8.270 nan 0.000 0.417 85 K N 2.285 122.751 120.400 0.109 0.000 2.551 85 K HA -0.051 4.297 4.320 0.046 0.000 0.192 85 K C 1.342 178.016 176.600 0.124 0.000 1.027 85 K CA 0.323 56.669 56.287 0.098 0.000 1.059 85 K CB 0.279 32.818 32.500 0.065 0.000 0.831 85 K HN 0.604 nan 8.250 nan 0.000 0.508 86 A N 1.337 124.288 122.820 0.218 0.000 1.833 86 A HA -0.068 4.280 4.320 0.046 0.000 0.215 86 A C 1.116 178.771 177.584 0.118 0.000 1.275 86 A CA 1.202 53.373 52.037 0.223 0.000 0.602 86 A CB -0.049 19.273 19.000 0.536 0.000 0.929 86 A HN 0.248 nan 8.150 nan 0.000 0.462 87 E N -4.129 116.231 120.200 0.267 0.000 2.359 87 E HA 0.572 4.949 4.350 0.046 0.000 0.223 87 E C 0.429 177.239 176.600 0.351 0.000 0.877 87 E CA -0.476 55.982 56.400 0.097 0.000 0.887 87 E CB 0.810 30.274 29.700 -0.394 0.000 1.890 87 E HN 0.073 nan 8.360 nan 0.000 0.419 88 R N -0.121 120.557 120.500 0.297 0.000 2.265 88 R HA 0.116 4.484 4.340 0.046 0.000 0.194 88 R C 1.507 178.041 176.300 0.391 0.000 0.931 88 R CA 1.137 57.406 56.100 0.281 0.000 1.032 88 R CB -0.308 30.092 30.300 0.167 0.000 0.980 88 R HN 0.565 nan 8.270 nan 0.000 0.497 89 W N 0.084 121.422 121.300 0.063 0.000 2.274 89 W HA -0.031 4.656 4.660 0.045 0.000 0.333 89 W C 0.566 177.146 176.519 0.103 0.000 1.290 89 W CA 1.336 58.726 57.345 0.076 0.000 1.208 89 W CB -1.644 27.857 29.460 0.069 0.000 1.155 89 W HN 0.080 nan 8.180 nan 0.000 0.462 90 G N 2.003 110.513 108.800 -0.483 0.000 2.607 90 G HA2 0.417 4.404 3.960 0.046 0.000 0.332 90 G HA3 0.417 4.404 3.960 0.046 0.000 0.332 90 G C -1.587 173.233 174.900 -0.133 0.000 1.046 90 G CA -0.850 44.007 45.100 -0.405 0.000 1.099 90 G HN 0.097 nan 8.290 nan 0.000 0.451 91 P HA -0.072 nan 4.420 nan 0.000 0.212 91 P C 0.426 177.749 177.300 0.039 0.000 1.180 91 P CA 0.802 63.949 63.100 0.079 0.000 0.902 91 P CB 0.566 32.321 31.700 0.092 0.000 0.778 92 R N -1.051 119.464 120.500 0.025 0.000 2.803 92 R HA 0.343 4.710 4.340 0.046 0.000 0.276 92 R C 1.557 177.838 176.300 -0.031 0.000 0.978 92 R CA -0.178 55.925 56.100 0.006 0.000 0.939 92 R CB 0.795 31.109 30.300 0.023 0.000 1.179 92 R HN 0.043 nan 8.270 nan 0.000 0.472 93 T N -1.035 113.485 114.554 -0.057 0.000 2.867 93 T HA -0.057 4.320 4.350 0.046 0.000 0.268 93 T C 0.746 175.394 174.700 -0.087 0.000 1.057 93 T CA 0.709 62.746 62.100 -0.106 0.000 1.136 93 T CB 0.021 68.829 68.868 -0.101 0.000 0.874 93 T HN 0.257 nan 8.240 nan 0.000 0.466 94 L N 1.324 122.521 121.223 -0.044 0.000 2.349 94 L HA 0.769 5.137 4.340 0.046 0.000 0.278 94 L C -0.887 175.988 176.870 0.008 0.000 0.996 94 L CA -1.094 53.728 54.840 -0.030 0.000 0.825 94 L CB 1.472 43.507 42.059 -0.041 0.000 1.243 94 L HN 0.271 nan 8.230 nan 0.000 0.412 95 A N 6.277 129.114 122.820 0.029 0.000 2.330 95 A HA 0.799 5.147 4.320 0.046 0.000 0.313 95 A C -1.389 176.220 177.584 0.042 0.000 1.124 95 A CA -0.494 51.572 52.037 0.048 0.000 0.774 95 A CB 0.834 19.874 19.000 0.067 0.000 1.198 95 A HN 0.692 nan 8.150 nan 0.000 0.465 96 L N 2.693 123.947 121.223 0.052 0.000 2.333 96 L HA 0.502 4.870 4.340 0.046 0.000 0.280 96 L C -1.040 175.878 176.870 0.081 0.000 1.004 96 L CA -0.624 54.250 54.840 0.057 0.000 0.820 96 L CB 1.912 44.004 42.059 0.054 0.000 1.247 96 L HN 0.614 nan 8.230 nan 0.000 0.416 97 D N 4.068 124.514 120.400 0.077 0.000 2.649 97 D HA 0.435 5.103 4.640 0.046 0.000 0.249 97 D C -0.385 175.988 176.300 0.121 0.000 1.112 97 D CA -0.340 53.726 54.000 0.110 0.000 0.850 97 D CB 3.147 43.953 40.800 0.010 0.000 1.399 97 D HN 0.295 nan 8.370 nan 0.000 0.503 98 I N 3.086 123.763 120.570 0.178 0.000 2.308 98 I HA 0.091 4.288 4.170 0.046 0.000 0.293 98 I C 1.799 178.044 176.117 0.214 0.000 1.078 98 I CA -0.056 61.354 61.300 0.183 0.000 1.292 98 I CB 0.704 38.814 38.000 0.183 0.000 1.423 98 I HN 0.272 nan 8.210 nan 0.000 0.493 99 M N 5.370 125.073 119.600 0.173 0.000 2.191 99 M HA 0.092 4.599 4.480 0.046 0.000 0.262 99 M C 0.010 176.426 176.300 0.194 0.000 1.083 99 M CA 1.320 56.718 55.300 0.165 0.000 1.154 99 M CB 0.239 32.884 32.600 0.076 0.000 1.344 99 M HN 0.343 nan 8.290 nan 0.000 0.431 100 L N -1.254 120.089 121.223 0.200 0.000 2.371 100 L HA 0.453 4.820 4.340 0.046 0.000 0.262 100 L C -1.508 175.507 176.870 0.241 0.000 1.006 100 L CA -0.342 54.615 54.840 0.194 0.000 0.818 100 L CB 1.888 44.024 42.059 0.129 0.000 1.354 100 L HN 0.072 nan 8.230 nan 0.000 0.415 101 F N 1.419 121.405 119.950 0.058 0.000 2.646 101 F HA 0.557 5.103 4.527 0.032 0.000 0.364 101 F C 0.833 176.639 175.800 0.011 0.000 1.137 101 F CA 0.369 58.382 58.000 0.021 0.000 1.085 101 F CB 1.010 40.026 39.000 0.027 0.000 1.331 101 F HN 0.751 nan 8.300 nan 0.000 0.472 102 G N 4.929 113.580 108.800 -0.249 0.000 2.614 102 G HA2 -0.452 3.536 3.960 0.046 0.000 0.303 102 G HA3 -0.452 3.536 3.960 0.046 0.000 0.303 102 G C 0.462 175.368 174.900 0.009 0.000 1.270 102 G CA 0.807 45.824 45.100 -0.139 0.000 0.988 102 G HN 0.771 nan 8.290 nan 0.000 0.551 103 N N 1.761 120.483 118.700 0.037 0.000 2.279 103 N HA 0.211 4.979 4.740 0.046 0.000 0.226 103 N C 0.234 175.804 175.510 0.099 0.000 1.126 103 N CA 0.535 53.622 53.050 0.061 0.000 0.846 103 N CB 0.098 38.610 38.487 0.042 0.000 1.050 103 N HN 0.602 nan 8.380 nan 0.000 0.502 104 E N -0.306 119.986 120.200 0.152 0.000 2.331 104 E HA 0.165 4.542 4.350 0.046 0.000 0.272 104 E C -0.615 176.067 176.600 0.137 0.000 1.036 104 E CA -0.371 56.124 56.400 0.160 0.000 0.864 104 E CB 1.908 31.747 29.700 0.232 0.000 1.035 104 E HN -0.083 nan 8.360 nan 0.000 0.408 105 V N 4.793 124.765 119.914 0.098 0.000 2.394 105 V HA 0.372 4.519 4.120 0.046 0.000 0.282 105 V C -0.021 176.106 176.094 0.054 0.000 1.031 105 V CA -0.392 61.957 62.300 0.082 0.000 0.881 105 V CB 0.778 32.641 31.823 0.067 0.000 0.982 105 V HN 0.502 nan 8.190 nan 0.000 0.451 106 I N 4.518 125.114 120.570 0.045 0.000 2.533 106 I HA 0.492 4.689 4.170 0.046 0.000 0.290 106 I C -0.622 175.501 176.117 0.009 0.000 1.056 106 I CA -0.478 60.828 61.300 0.010 0.000 1.057 106 I CB 2.080 40.067 38.000 -0.023 0.000 1.240 106 I HN 0.598 nan 8.210 nan 0.000 0.423 107 N N 3.461 122.159 118.700 -0.003 0.000 2.726 107 N HA 0.239 5.006 4.740 0.046 0.000 0.253 107 N C -0.663 174.836 175.510 -0.018 0.000 1.530 107 N CA -0.475 52.570 53.050 -0.007 0.000 0.772 107 N CB 1.452 39.938 38.487 -0.001 0.000 1.220 107 N HN 0.715 nan 8.380 nan 0.000 0.508 108 T N -2.878 111.660 114.554 -0.026 0.000 2.841 108 T HA 0.383 4.761 4.350 0.046 0.000 0.276 108 T C 1.007 175.686 174.700 -0.035 0.000 1.003 108 T CA -0.506 61.576 62.100 -0.030 0.000 0.995 108 T CB 1.370 70.218 68.868 -0.033 0.000 1.260 108 T HN -0.023 nan 8.240 nan 0.000 0.581 109 E N -0.230 119.950 120.200 -0.034 0.000 2.204 109 E HA -0.024 4.354 4.350 0.046 0.000 0.195 109 E C 2.227 178.804 176.600 -0.038 0.000 0.990 109 E CA 1.136 57.514 56.400 -0.036 0.000 0.821 109 E CB -0.075 29.607 29.700 -0.030 0.000 0.750 109 E HN 0.488 nan 8.360 nan 0.000 0.477 110 R N -0.890 119.589 120.500 -0.035 0.000 2.206 110 R HA 0.235 4.602 4.340 0.046 0.000 0.198 110 R C -0.249 176.034 176.300 -0.028 0.000 0.986 110 R CA 0.034 56.116 56.100 -0.030 0.000 1.029 110 R CB 0.538 30.821 30.300 -0.028 0.000 0.966 110 R HN 0.007 nan 8.270 nan 0.000 0.487 111 L N 0.759 121.963 121.223 -0.032 0.000 2.439 111 L HA 0.342 4.709 4.340 0.046 0.000 0.270 111 L C -1.319 175.540 176.870 -0.020 0.000 0.972 111 L CA -0.089 54.737 54.840 -0.024 0.000 0.836 111 L CB 2.368 44.401 42.059 -0.042 0.000 1.255 111 L HN -0.167 nan 8.230 nan 0.000 0.404 112 T N 4.112 118.661 114.554 -0.007 0.000 2.791 112 T HA 0.731 5.108 4.350 0.046 0.000 0.288 112 T C -0.859 173.872 174.700 0.053 0.000 0.999 112 T CA -0.360 61.746 62.100 0.010 0.000 0.952 112 T CB 1.166 70.032 68.868 -0.003 0.000 0.938 112 T HN 0.265 nan 8.240 nan 0.000 0.444 113 V N 6.310 126.267 119.914 0.072 0.000 2.638 113 V HA 0.422 4.569 4.120 0.046 0.000 0.306 113 V C -2.396 173.778 176.094 0.133 0.000 1.052 113 V CA -2.367 60.007 62.300 0.123 0.000 0.885 113 V CB 2.121 34.017 31.823 0.123 0.000 0.999 113 V HN 0.605 nan 8.190 nan 0.000 0.424 114 P HA 0.030 nan 4.420 nan 0.000 0.268 114 P C -0.139 177.286 177.300 0.208 0.000 1.208 114 P CA -0.014 63.228 63.100 0.237 0.000 0.777 114 P CB 0.221 32.132 31.700 0.352 0.000 0.875 115 H N 2.779 121.925 119.070 0.126 0.000 3.094 115 H HA -0.133 4.449 4.556 0.044 0.000 0.320 115 H C 0.936 176.292 175.328 0.046 0.000 1.000 115 H CA 0.521 56.626 56.048 0.096 0.000 1.413 115 H CB 0.369 30.154 29.762 0.038 0.000 1.405 115 H HN 0.524 nan 8.280 nan 0.000 0.586 116 Y N 3.231 123.337 120.300 -0.322 0.000 2.315 116 Y HA -0.145 4.430 4.550 0.041 0.000 0.288 116 Y C 1.096 176.984 175.900 -0.020 0.000 1.154 116 Y CA 1.527 59.538 58.100 -0.148 0.000 1.229 116 Y CB 0.016 38.359 38.460 -0.196 0.000 0.980 116 Y HN 0.538 nan 8.280 nan 0.000 0.540 117 D N -0.309 119.648 120.400 -0.739 0.000 2.503 117 D HA 0.041 4.708 4.640 0.046 0.000 0.218 117 D C 1.878 178.030 176.300 -0.248 0.000 1.183 117 D CA 0.423 54.087 54.000 -0.560 0.000 0.827 117 D CB -0.219 40.036 40.800 -0.908 0.000 1.034 117 D HN 0.505 nan 8.370 nan 0.000 0.510 118 M N -0.680 118.868 119.600 -0.086 0.000 2.213 118 M HA -0.064 4.444 4.480 0.046 0.000 0.263 118 M C 1.263 177.413 176.300 -0.251 0.000 1.062 118 M CA 1.294 56.473 55.300 -0.202 0.000 1.105 118 M CB -0.322 32.221 32.600 -0.094 0.000 1.385 118 M HN -0.203 nan 8.290 nan 0.000 0.417 119 K N 0.624 120.916 120.400 -0.181 0.000 2.515 119 K HA 0.015 4.362 4.320 0.046 0.000 0.196 119 K C 0.789 177.329 176.600 -0.100 0.000 1.038 119 K CA 0.587 56.771 56.287 -0.171 0.000 0.967 119 K CB -0.267 32.131 32.500 -0.170 0.000 0.780 119 K HN 0.508 nan 8.250 nan 0.000 0.483 120 N N 0.787 119.399 118.700 -0.147 0.000 2.236 120 N HA 0.031 4.799 4.740 0.046 0.000 0.196 120 N C -0.478 174.895 175.510 -0.229 0.000 1.114 120 N CA 0.244 53.276 53.050 -0.029 0.000 0.859 120 N CB 0.668 39.140 38.487 -0.024 0.000 0.982 120 N HN 0.084 nan 8.380 nan 0.000 0.493 121 R N -0.112 120.027 120.500 -0.602 0.000 2.310 121 R HA 0.341 4.708 4.340 0.046 0.000 0.316 121 R C 1.101 176.729 176.300 -1.119 0.000 1.004 121 R CA -0.373 55.171 56.100 -0.928 0.000 0.900 121 R CB 1.097 30.630 30.300 -1.278 0.000 1.152 121 R HN -0.076 nan 8.270 nan 0.000 0.513 122 G N 2.555 110.736 108.800 -1.031 0.000 2.432 122 G HA2 -0.276 3.712 3.960 0.046 0.000 0.219 122 G HA3 -0.276 3.712 3.960 0.046 0.000 0.219 122 G C 1.080 175.815 174.900 -0.276 0.000 1.135 122 G CA 0.495 45.164 45.100 -0.718 0.000 0.767 122 G HN 0.670 nan 8.290 nan 0.000 0.550 123 F N -0.857 119.001 119.950 -0.154 0.000 2.546 123 F HA 0.347 4.903 4.527 0.049 0.000 0.298 123 F C 2.247 177.974 175.800 -0.121 0.000 1.120 123 F CA 0.434 58.379 58.000 -0.092 0.000 1.456 123 F CB -0.192 38.760 39.000 -0.081 0.000 1.088 123 F HN 0.070 nan 8.300 nan 0.000 0.572 124 M N -0.532 118.750 119.600 -0.531 0.000 2.556 124 M HA 0.069 4.576 4.480 0.046 0.000 0.264 124 M C 1.722 177.863 176.300 -0.264 0.000 1.163 124 M CA 0.475 55.569 55.300 -0.343 0.000 1.186 124 M CB -0.161 32.147 32.600 -0.487 0.000 1.321 124 M HN 0.190 nan 8.290 nan 0.000 0.485 125 L N -0.850 120.138 121.223 -0.392 0.000 2.056 125 L HA -0.110 4.258 4.340 0.046 0.000 0.207 125 L C 1.880 178.594 176.870 -0.259 0.000 1.078 125 L CA 2.042 56.659 54.840 -0.371 0.000 0.749 125 L CB -1.041 40.661 42.059 -0.596 0.000 0.901 125 L HN 0.369 nan 8.230 nan 0.000 0.433 126 W N 0.083 121.251 121.300 -0.220 0.000 2.379 126 W HA -0.141 4.550 4.660 0.052 0.000 0.307 126 W C -0.176 176.235 176.519 -0.180 0.000 1.200 126 W CA 0.681 57.921 57.345 -0.174 0.000 1.297 126 W CB -1.539 27.760 29.460 -0.268 0.000 1.140 126 W HN 0.141 nan 8.180 nan 0.000 0.507 127 P HA -0.170 nan 4.420 nan 0.000 0.219 127 P C 1.653 179.027 177.300 0.124 0.000 1.150 127 P CA 1.188 64.319 63.100 0.052 0.000 0.814 127 P CB -0.202 31.578 31.700 0.133 0.000 0.787 128 L N -1.337 119.909 121.223 0.039 0.000 2.083 128 L HA -0.080 4.287 4.340 0.046 0.000 0.209 128 L C 2.157 179.018 176.870 -0.015 0.000 1.083 128 L CA 1.687 56.503 54.840 -0.041 0.000 0.752 128 L CB -1.450 40.526 42.059 -0.137 0.000 0.899 128 L HN -0.143 nan 8.230 nan 0.000 0.433 129 F N 0.465 120.359 119.950 -0.093 0.000 2.216 129 F HA -0.178 4.374 4.527 0.042 0.000 0.300 129 F C 2.450 178.274 175.800 0.041 0.000 1.085 129 F CA 1.799 59.763 58.000 -0.060 0.000 1.326 129 F CB -0.262 38.683 39.000 -0.092 0.000 1.027 129 F HN 0.360 nan 8.300 nan 0.000 0.497 130 E N 0.822 121.082 120.200 0.100 0.000 2.077 130 E HA -0.229 4.149 4.350 0.046 0.000 0.193 130 E C 2.102 178.676 176.600 -0.042 0.000 0.989 130 E CA 1.973 58.405 56.400 0.053 0.000 0.800 130 E CB -0.363 29.483 29.700 0.242 0.000 0.746 130 E HN 0.670 nan 8.360 nan 0.000 0.452 131 I N -3.250 117.312 120.570 -0.013 0.000 3.783 131 I HA 0.329 4.526 4.170 0.046 0.000 0.310 131 I C 0.842 176.923 176.117 -0.059 0.000 1.274 131 I CA 0.325 61.621 61.300 -0.006 0.000 1.294 131 I CB 0.799 38.844 38.000 0.076 0.000 1.051 131 I HN 0.008 nan 8.210 nan 0.000 0.435 132 A N 2.139 124.863 122.820 -0.160 0.000 3.415 132 A HA 0.466 4.813 4.320 0.046 0.000 0.244 132 A C -1.879 175.570 177.584 -0.225 0.000 0.988 132 A CA -0.631 51.286 52.037 -0.199 0.000 0.991 132 A CB -0.262 18.512 19.000 -0.376 0.000 1.240 132 A HN 0.103 nan 8.150 nan 0.000 0.541 133 P HA -0.155 nan 4.420 nan 0.000 0.219 133 P C 0.516 177.766 177.300 -0.083 0.000 1.146 133 P CA 1.268 64.090 63.100 -0.464 0.000 0.808 133 P CB 0.386 31.695 31.700 -0.653 0.000 0.779 134 E N -0.464 119.688 120.200 -0.081 0.000 2.479 134 E HA 0.099 4.477 4.350 0.046 0.000 0.193 134 E C 0.919 177.502 176.600 -0.028 0.000 1.049 134 E CA -0.578 55.808 56.400 -0.024 0.000 0.870 134 E CB -0.423 29.259 29.700 -0.029 0.000 0.944 134 E HN 0.341 nan 8.360 nan 0.000 0.492 135 L N 1.637 122.815 121.223 -0.075 0.000 2.540 135 L HA -0.024 4.343 4.340 0.046 0.000 0.276 135 L C -0.461 176.354 176.870 -0.092 0.000 1.212 135 L CA 0.092 54.845 54.840 -0.146 0.000 0.893 135 L CB 0.500 42.368 42.059 -0.318 0.000 1.138 135 L HN -0.244 nan 8.230 nan 0.000 0.491 136 V N 5.832 125.697 119.914 -0.082 0.000 2.495 136 V HA 0.338 4.485 4.120 0.046 0.000 0.298 136 V C -0.031 176.047 176.094 -0.027 0.000 1.031 136 V CA -0.550 61.761 62.300 0.018 0.000 0.871 136 V CB 1.473 33.321 31.823 0.041 0.000 0.988 136 V HN 0.491 nan 8.190 nan 0.000 0.432 137 F N 5.257 125.206 119.950 -0.000 0.000 2.403 137 F HA 0.303 4.844 4.527 0.022 0.000 0.320 137 F C -0.994 174.819 175.800 0.021 0.000 1.176 137 F CA -1.526 56.481 58.000 0.012 0.000 1.206 137 F CB 0.207 39.209 39.000 0.003 0.000 1.235 137 F HN 0.355 nan 8.300 nan 0.000 0.565 138 P HA -0.187 nan 4.420 nan 0.000 0.217 138 P C 0.759 178.128 177.300 0.115 0.000 1.148 138 P CA 1.638 64.817 63.100 0.132 0.000 0.828 138 P CB -0.025 31.751 31.700 0.127 0.000 0.783 139 D N -2.150 118.328 120.400 0.130 0.000 2.340 139 D HA 0.068 4.735 4.640 0.046 0.000 0.220 139 D C 1.416 177.757 176.300 0.067 0.000 1.039 139 D CA 0.723 54.769 54.000 0.077 0.000 0.866 139 D CB -0.754 40.075 40.800 0.048 0.000 0.913 139 D HN 0.249 nan 8.370 nan 0.000 0.523 140 G N 0.029 108.888 108.800 0.099 0.000 2.194 140 G HA2 -0.270 3.717 3.960 0.046 0.000 0.236 140 G HA3 -0.270 3.717 3.960 0.046 0.000 0.236 140 G C 0.053 175.004 174.900 0.084 0.000 0.987 140 G CA -0.003 45.145 45.100 0.079 0.000 0.635 140 G HN 0.450 nan 8.290 nan 0.000 0.520 141 E N 0.330 120.581 120.200 0.085 0.000 2.422 141 E HA 0.496 4.874 4.350 0.046 0.000 0.260 141 E C 0.678 177.400 176.600 0.203 0.000 1.108 141 E CA 0.395 56.820 56.400 0.041 0.000 0.943 141 E CB 0.315 29.914 29.700 -0.170 0.000 0.961 141 E HN 0.442 nan 8.360 nan 0.000 0.443 142 M N 2.532 122.218 119.600 0.143 0.000 2.321 142 M HA 0.142 4.650 4.480 0.046 0.000 0.315 142 M C 0.411 176.837 176.300 0.209 0.000 1.052 142 M CA -0.660 54.754 55.300 0.190 0.000 0.936 142 M CB 1.808 34.459 32.600 0.085 0.000 1.639 142 M HN 0.475 nan 8.290 nan 0.000 0.433 143 L N 3.536 124.938 121.223 0.298 0.000 2.013 143 L HA -0.174 4.194 4.340 0.046 0.000 0.212 143 L C 2.458 179.345 176.870 0.030 0.000 1.073 143 L CA 2.213 57.192 54.840 0.231 0.000 0.753 143 L CB -0.654 41.491 42.059 0.143 0.000 0.890 143 L HN 0.840 nan 8.230 nan 0.000 0.432 144 R N -0.963 119.577 120.500 0.066 0.000 2.091 144 R HA -0.251 4.117 4.340 0.046 0.000 0.238 144 R C 2.332 178.588 176.300 -0.075 0.000 1.136 144 R CA 1.915 57.994 56.100 -0.034 0.000 0.959 144 R CB -0.312 30.062 30.300 0.124 0.000 0.856 144 R HN 0.502 nan 8.270 nan 0.000 0.437 145 Q N 0.848 120.636 119.800 -0.020 0.000 2.119 145 Q HA -0.072 4.295 4.340 0.046 0.000 0.201 145 Q C 1.990 177.987 176.000 -0.005 0.000 0.972 145 Q CA 1.710 57.508 55.803 -0.009 0.000 0.847 145 Q CB -0.190 28.539 28.738 -0.015 0.000 0.903 145 Q HN 0.499 nan 8.270 nan 0.000 0.433 146 I N -0.297 120.243 120.570 -0.049 0.000 2.179 146 I HA -0.289 3.908 4.170 0.046 0.000 0.242 146 I C 1.982 178.056 176.117 -0.071 0.000 1.088 146 I CA 1.036 62.295 61.300 -0.068 0.000 1.357 146 I CB -0.282 37.658 38.000 -0.099 0.000 1.051 146 I HN 0.207 nan 8.210 nan 0.000 0.409 147 L N -0.272 120.837 121.223 -0.189 0.000 2.201 147 L HA -0.226 4.142 4.340 0.046 0.000 0.212 147 L C 2.592 179.358 176.870 -0.173 0.000 1.105 147 L CA 1.255 55.917 54.840 -0.297 0.000 0.775 147 L CB -0.674 40.907 42.059 -0.796 0.000 0.913 147 L HN 0.359 nan 8.230 nan 0.000 0.440 148 H N -0.956 117.998 119.070 -0.194 0.000 2.448 148 H HA -0.073 4.510 4.556 0.045 0.000 0.292 148 H C 2.098 177.365 175.328 -0.102 0.000 1.035 148 H CA 1.616 57.591 56.048 -0.122 0.000 1.349 148 H CB 0.287 29.994 29.762 -0.092 0.000 1.425 148 H HN 0.038 nan 8.280 nan 0.000 0.539 149 T N 0.365 114.884 114.554 -0.059 0.000 2.896 149 T HA -0.001 4.376 4.350 0.046 0.000 0.263 149 T C 1.842 176.421 174.700 -0.202 0.000 1.050 149 T CA 0.788 62.822 62.100 -0.111 0.000 1.140 149 T CB 0.116 68.959 68.868 -0.041 0.000 0.877 149 T HN 0.234 nan 8.240 nan 0.000 0.457 150 R N 0.667 121.022 120.500 -0.242 0.000 2.189 150 R HA 0.423 4.791 4.340 0.046 0.000 0.203 150 R C 1.089 177.080 176.300 -0.516 0.000 1.012 150 R CA 0.600 56.434 56.100 -0.443 0.000 1.015 150 R CB -0.586 29.293 30.300 -0.701 0.000 0.938 150 R HN 0.347 nan 8.270 nan 0.000 0.472 151 A N 1.589 124.210 122.820 -0.332 0.000 2.360 151 A HA -0.209 4.138 4.320 0.046 0.000 0.289 151 A C -0.498 176.974 177.584 -0.187 0.000 1.437 151 A CA 0.322 52.250 52.037 -0.183 0.000 0.734 151 A CB -2.422 16.482 19.000 -0.160 0.000 1.145 151 A HN 0.202 nan 8.150 nan 0.000 0.374 152 F N 1.412 121.412 119.950 0.083 0.000 2.396 152 F HA 0.362 4.915 4.527 0.044 0.000 0.343 152 F C 0.995 176.997 175.800 0.337 0.000 1.104 152 F CA -0.250 57.858 58.000 0.181 0.000 1.161 152 F CB 0.642 39.739 39.000 0.162 0.000 1.146 152 F HN 0.436 nan 8.300 nan 0.000 0.522 153 D N 3.248 123.863 120.400 0.359 0.000 2.525 153 D HA -0.030 4.637 4.640 0.046 0.000 0.235 153 D C 0.216 176.563 176.300 0.077 0.000 1.137 153 D CA 0.364 54.476 54.000 0.187 0.000 0.868 153 D CB 0.580 41.451 40.800 0.120 0.000 1.180 153 D HN 0.410 nan 8.370 nan 0.000 0.465 154 K N 1.340 121.604 120.400 -0.227 0.000 2.319 154 K HA 0.209 4.556 4.320 0.046 0.000 0.265 154 K C 0.024 176.407 176.600 -0.361 0.000 1.000 154 K CA -0.266 55.586 56.287 -0.724 0.000 0.943 154 K CB 0.573 32.674 32.500 -0.666 0.000 0.950 154 K HN 0.264 nan 8.250 nan 0.000 0.485 155 L N 2.654 123.649 121.223 -0.380 0.000 2.307 155 L HA 0.255 4.622 4.340 0.046 0.000 0.282 155 L C 0.509 177.444 176.870 0.110 0.000 1.051 155 L CA -0.916 53.900 54.840 -0.041 0.000 0.804 155 L CB 0.811 42.875 42.059 0.009 0.000 1.197 155 L HN 0.550 nan 8.230 nan 0.000 0.431 156 N N 1.890 120.668 118.700 0.131 0.000 2.467 156 N HA 0.199 4.967 4.740 0.046 0.000 0.262 156 N C -0.424 175.211 175.510 0.209 0.000 1.234 156 N CA -0.329 52.794 53.050 0.123 0.000 0.952 156 N CB 1.183 39.697 38.487 0.045 0.000 1.158 156 N HN 0.485 nan 8.380 nan 0.000 0.463 157 K N 0.308 120.761 120.400 0.088 0.000 2.154 157 K HA 0.112 4.460 4.320 0.046 0.000 0.264 157 K C 0.549 177.209 176.600 0.101 0.000 1.008 157 K CA -0.561 55.727 56.287 0.003 0.000 0.937 157 K CB 1.312 33.739 32.500 -0.122 0.000 1.002 157 K HN 0.459 nan 8.250 nan 0.000 0.469 158 W N 0.000 121.300 121.300 0.001 0.000 2.388 158 W HA 0.000 4.688 4.660 0.046 0.000 0.303 158 W CA 0.000 57.379 57.345 0.056 0.000 1.226 158 W CB 0.000 29.540 29.460 0.134 0.000 1.126 158 W HN 0.000 nan 8.180 nan 0.000 0.535