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 1xj0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAA QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKXDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.255 176.300 -0.075 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 T N 3.861 118.355 114.554 -0.100 0.000 2.902 2 T HA 0.175 4.528 4.350 0.005 0.000 0.301 2 T C -0.389 174.144 174.700 -0.278 0.000 1.012 2 T CA 0.282 62.248 62.100 -0.223 0.000 1.151 2 T CB 0.246 68.947 68.868 -0.278 0.000 0.946 2 T HN 0.550 nan 8.240 nan 0.000 0.542 3 E N 1.545 121.538 120.200 -0.345 0.000 2.195 3 E HA 0.380 4.732 4.350 0.005 0.000 0.271 3 E C -1.289 175.066 176.600 -0.407 0.000 0.923 3 E CA -0.713 55.539 56.400 -0.247 0.000 0.790 3 E CB 1.506 31.125 29.700 -0.134 0.000 1.155 3 E HN 0.561 nan 8.360 nan 0.000 0.402 4 Y N 1.190 121.474 120.300 -0.026 0.000 2.326 4 Y HA 0.255 4.808 4.550 0.004 0.000 0.329 4 Y C -0.097 175.785 175.900 -0.031 0.000 0.973 4 Y CA -0.803 57.281 58.100 -0.027 0.000 1.162 4 Y CB 1.404 39.858 38.460 -0.011 0.000 1.147 4 Y HN 0.133 nan 8.280 nan 0.000 0.456 5 K N 5.375 125.804 120.400 0.049 0.000 2.284 5 K HA 0.472 4.795 4.320 0.005 0.000 0.287 5 K C -0.981 175.601 176.600 -0.030 0.000 1.081 5 K CA -0.160 56.115 56.287 -0.020 0.000 0.910 5 K CB 0.590 32.993 32.500 -0.162 0.000 1.088 5 K HN 0.584 nan 8.250 nan 0.000 0.478 6 L N 2.800 124.046 121.223 0.038 0.000 2.334 6 L HA 0.600 4.943 4.340 0.005 0.000 0.273 6 L C -0.414 176.456 176.870 -0.002 0.000 1.013 6 L CA -1.359 53.475 54.840 -0.011 0.000 0.816 6 L CB 1.763 43.902 42.059 0.134 0.000 1.278 6 L HN 0.179 nan 8.230 nan 0.000 0.431 7 V N 2.597 122.421 119.914 -0.150 0.000 2.531 7 V HA 0.368 4.491 4.120 0.005 0.000 0.301 7 V C -0.197 175.944 176.094 0.078 0.000 1.034 7 V CA -0.659 61.631 62.300 -0.018 0.000 0.865 7 V CB 2.294 34.088 31.823 -0.048 0.000 0.995 7 V HN 0.444 nan 8.190 nan 0.000 0.424 8 V N 5.939 125.919 119.914 0.109 0.000 2.350 8 V HA 0.619 4.742 4.120 0.005 0.000 0.276 8 V C 0.075 176.201 176.094 0.052 0.000 1.028 8 V CA -0.373 61.976 62.300 0.082 0.000 0.860 8 V CB 1.427 33.315 31.823 0.107 0.000 0.990 8 V HN 0.764 nan 8.190 nan 0.000 0.453 9 V N 2.079 121.994 119.914 0.003 0.000 3.126 9 V HA 1.168 5.291 4.120 0.005 0.000 0.314 9 V C 0.083 175.958 176.094 -0.366 0.000 1.138 9 V CA -0.118 62.099 62.300 -0.139 0.000 1.034 9 V CB 1.658 33.431 31.823 -0.083 0.000 1.075 9 V HN 1.414 nan 8.190 nan 0.000 0.442 10 G N -0.173 108.168 108.800 -0.766 0.000 2.353 10 G HA2 0.614 4.577 3.960 0.005 0.000 0.308 10 G HA3 0.614 4.577 3.960 0.005 0.000 0.308 10 G C -0.443 174.206 174.900 -0.418 0.000 1.418 10 G CA -0.122 44.500 45.100 -0.796 0.000 0.966 10 G HN 1.980 nan 8.290 nan 0.000 0.638 11 A N -0.512 122.267 122.820 -0.068 0.000 2.448 11 A HA 0.672 4.995 4.320 0.005 0.000 0.239 11 A C 1.349 178.983 177.584 0.084 0.000 1.080 11 A CA 0.958 53.084 52.037 0.148 0.000 0.779 11 A CB 0.039 19.165 19.000 0.210 0.000 1.026 11 A HN 2.358 nan 8.150 nan 0.000 0.499 12 G N -0.892 107.967 108.800 0.097 0.000 2.432 12 G HA2 0.512 4.475 3.960 0.005 0.000 0.239 12 G HA3 0.512 4.475 3.960 0.005 0.000 0.239 12 G C 1.197 176.141 174.900 0.073 0.000 1.291 12 G CA 0.412 45.556 45.100 0.074 0.000 0.863 12 G HN 2.326 nan 8.290 nan 0.000 0.560 13 G N -0.259 108.581 108.800 0.067 0.000 2.179 13 G HA2 -0.234 3.729 3.960 0.005 0.000 0.260 13 G HA3 -0.234 3.729 3.960 0.005 0.000 0.260 13 G C 1.275 176.216 174.900 0.069 0.000 0.977 13 G CA 0.936 46.077 45.100 0.068 0.000 0.641 13 G HN 1.957 nan 8.290 nan 0.000 0.533 14 V N -2.263 117.689 119.914 0.063 0.000 3.041 14 V HA 0.530 4.653 4.120 0.005 0.000 0.260 14 V C 1.897 178.008 176.094 0.028 0.000 1.105 14 V CA 1.768 64.099 62.300 0.052 0.000 1.125 14 V CB -0.120 31.734 31.823 0.052 0.000 0.730 14 V HN 2.271 nan 8.190 nan 0.000 0.479 15 G N 0.117 108.942 108.800 0.041 0.000 2.145 15 G HA2 -0.185 3.778 3.960 0.005 0.000 0.145 15 G HA3 -0.185 3.778 3.960 0.005 0.000 0.145 15 G C 0.507 175.426 174.900 0.032 0.000 1.017 15 G CA 0.235 45.363 45.100 0.047 0.000 0.682 15 G HN 0.465 nan 8.290 nan 0.000 0.504 16 K N 0.470 120.888 120.400 0.030 0.000 2.026 16 K HA -0.038 4.285 4.320 0.005 0.000 0.208 16 K C 2.590 179.218 176.600 0.047 0.000 1.048 16 K CA 1.729 58.038 56.287 0.036 0.000 0.929 16 K CB -0.217 32.303 32.500 0.034 0.000 0.713 16 K HN 0.298 nan 8.250 nan 0.000 0.439 17 S N 0.880 116.602 115.700 0.035 0.000 2.355 17 S HA -0.114 4.359 4.470 0.005 0.000 0.222 17 S C 2.182 176.682 174.600 -0.167 0.000 1.031 17 S CA 1.152 59.312 58.200 -0.065 0.000 0.993 17 S CB -0.244 62.966 63.200 0.017 0.000 0.859 17 S HN 0.436 nan 8.310 nan 0.000 0.453 18 A N 1.380 124.159 122.820 -0.069 0.000 1.940 18 A HA -0.050 4.272 4.320 0.005 0.000 0.219 18 A C 2.114 179.690 177.584 -0.014 0.000 1.176 18 A CA 1.205 53.221 52.037 -0.035 0.000 0.631 18 A CB -0.736 18.358 19.000 0.156 0.000 0.814 18 A HN 0.451 nan 8.150 nan 0.000 0.446 19 L N -0.988 120.252 121.223 0.028 0.000 2.056 19 L HA -0.150 4.192 4.340 0.005 0.000 0.207 19 L C 2.834 179.766 176.870 0.104 0.000 1.078 19 L CA 1.784 56.681 54.840 0.094 0.000 0.749 19 L CB -0.789 41.348 42.059 0.131 0.000 0.901 19 L HN 0.359 nan 8.230 nan 0.000 0.433 20 T N 0.097 114.678 114.554 0.045 0.000 2.737 20 T HA -0.131 4.222 4.350 0.005 0.000 0.265 20 T C 1.906 176.429 174.700 -0.296 0.000 1.038 20 T CA 1.311 63.350 62.100 -0.103 0.000 1.144 20 T CB -0.188 68.653 68.868 -0.044 0.000 0.866 20 T HN 0.180 nan 8.240 nan 0.000 0.434 21 I N 1.035 121.382 120.570 -0.371 0.000 2.286 21 I HA -0.193 3.980 4.170 0.005 0.000 0.248 21 I C 2.815 178.711 176.117 -0.367 0.000 1.115 21 I CA 1.118 62.133 61.300 -0.474 0.000 1.392 21 I CB -0.372 37.262 38.000 -0.610 0.000 1.065 21 I HN 0.192 nan 8.210 nan 0.000 0.418 22 Q N 1.262 120.912 119.800 -0.251 0.000 2.084 22 Q HA -0.227 4.116 4.340 0.005 0.000 0.202 22 Q C 2.077 177.984 176.000 -0.155 0.000 0.978 22 Q CA 1.832 57.537 55.803 -0.163 0.000 0.844 22 Q CB -0.458 28.239 28.738 -0.067 0.000 0.898 22 Q HN 0.459 nan 8.270 nan 0.000 0.426 23 L N -0.546 120.559 121.223 -0.196 0.000 2.056 23 L HA -0.099 4.244 4.340 0.005 0.000 0.207 23 L C 1.841 178.580 176.870 -0.217 0.000 1.078 23 L CA 1.333 56.020 54.840 -0.255 0.000 0.749 23 L CB -0.294 41.433 42.059 -0.553 0.000 0.901 23 L HN 0.277 nan 8.230 nan 0.000 0.433 24 I N -0.885 119.544 120.570 -0.234 0.000 2.277 24 I HA -0.148 4.025 4.170 0.005 0.000 0.243 24 I C 1.872 177.931 176.117 -0.097 0.000 1.094 24 I CA 1.304 62.503 61.300 -0.168 0.000 1.393 24 I CB -1.066 36.806 38.000 -0.214 0.000 1.078 24 I HN 0.449 nan 8.210 nan 0.000 0.417 25 Q N -0.068 119.680 119.800 -0.088 0.000 2.189 25 Q HA 0.198 4.541 4.340 0.005 0.000 0.223 25 Q C -0.317 175.754 176.000 0.119 0.000 0.828 25 Q CA -0.175 55.661 55.803 0.056 0.000 0.967 25 Q CB 0.732 29.599 28.738 0.215 0.000 1.139 25 Q HN 0.349 nan 8.270 nan 0.000 0.497 26 N N 1.702 120.408 118.700 0.011 0.000 2.754 26 N HA -0.169 4.573 4.740 0.005 0.000 0.248 26 N C -1.053 174.526 175.510 0.114 0.000 1.093 26 N CA 1.532 54.599 53.050 0.028 0.000 0.699 26 N CB -1.453 37.050 38.487 0.026 0.000 1.016 26 N HN 0.652 nan 8.380 nan 0.000 0.552 27 H N -3.267 115.793 119.070 -0.016 0.000 3.012 27 H HA 0.584 5.143 4.556 0.005 0.000 0.367 27 H C -1.298 174.078 175.328 0.079 0.000 1.211 27 H CA -1.041 55.021 56.048 0.023 0.000 1.139 27 H CB 0.611 30.369 29.762 -0.007 0.000 1.838 27 H HN -0.041 nan 8.280 nan 0.000 0.550 28 F N 3.259 123.179 119.950 -0.050 0.000 2.391 28 F HA 0.490 5.020 4.527 0.005 0.000 0.359 28 F C -1.149 174.628 175.800 -0.038 0.000 1.122 28 F CA -0.989 56.952 58.000 -0.100 0.000 1.120 28 F CB 0.850 39.824 39.000 -0.043 0.000 1.142 28 F HN 0.483 nan 8.300 nan 0.000 0.483 29 V N 7.626 127.199 119.914 -0.569 0.000 2.385 29 V HA 0.116 4.238 4.120 0.005 0.000 0.269 29 V C 0.725 176.332 176.094 -0.812 0.000 1.043 29 V CA -0.390 61.617 62.300 -0.488 0.000 0.906 29 V CB 1.108 32.779 31.823 -0.253 0.000 0.995 29 V HN 0.726 nan 8.190 nan 0.000 0.467 30 D N 3.211 123.221 120.400 -0.651 0.000 2.183 30 D HA -0.027 4.616 4.640 0.005 0.000 0.203 30 D C 0.443 176.614 176.300 -0.214 0.000 0.969 30 D CA 1.149 54.854 54.000 -0.492 0.000 0.842 30 D CB 0.628 41.283 40.800 -0.241 0.000 0.957 30 D HN 0.683 nan 8.370 nan 0.000 0.484 31 E N -0.267 119.857 120.200 -0.127 0.000 2.316 31 E HA 0.208 4.561 4.350 0.005 0.000 0.254 31 E C -1.408 175.216 176.600 0.041 0.000 0.902 31 E CA -0.471 55.908 56.400 -0.035 0.000 0.801 31 E CB 1.759 31.439 29.700 -0.032 0.000 1.270 31 E HN -0.009 nan 8.360 nan 0.000 0.414 32 Y N 2.634 122.887 120.300 -0.079 0.000 2.331 32 Y HA 0.135 4.689 4.550 0.007 0.000 0.334 32 Y C -0.190 175.695 175.900 -0.026 0.000 0.960 32 Y CA -1.254 56.813 58.100 -0.055 0.000 1.130 32 Y CB 1.006 39.425 38.460 -0.068 0.000 1.164 32 Y HN 0.412 nan 8.280 nan 0.000 0.458 33 D N 8.129 128.239 120.400 -0.484 0.000 3.061 33 D HA -0.099 4.544 4.640 0.005 0.000 0.226 33 D C -1.763 174.417 176.300 -0.200 0.000 1.168 33 D CA -0.060 53.740 54.000 -0.334 0.000 0.822 33 D CB 1.219 41.782 40.800 -0.395 0.000 1.152 33 D HN 0.457 nan 8.370 nan 0.000 0.555 34 P HA -0.102 nan 4.420 nan 0.000 0.223 34 P C 1.130 178.433 177.300 0.005 0.000 1.144 34 P CA 1.218 64.322 63.100 0.006 0.000 0.783 34 P CB 0.169 31.876 31.700 0.012 0.000 0.771 35 T N -4.682 109.853 114.554 -0.032 0.000 3.044 35 T HA 0.153 4.506 4.350 0.005 0.000 0.250 35 T C 0.760 175.449 174.700 -0.018 0.000 1.081 35 T CA -0.066 62.022 62.100 -0.019 0.000 1.040 35 T CB -0.588 68.264 68.868 -0.026 0.000 0.962 35 T HN -0.045 nan 8.240 nan 0.000 0.506 36 I N 2.584 123.127 120.570 -0.044 0.000 2.421 36 I HA 0.220 4.393 4.170 0.005 0.000 0.291 36 I C 0.251 176.421 176.117 0.089 0.000 1.089 36 I CA -0.059 61.236 61.300 -0.009 0.000 1.354 36 I CB 0.461 38.405 38.000 -0.094 0.000 1.413 36 I HN 0.338 nan 8.210 nan 0.000 0.513 37 E N 6.351 126.577 120.200 0.043 0.000 2.129 37 E HA 0.359 4.712 4.350 0.005 0.000 0.268 37 E C -1.403 175.168 176.600 -0.049 0.000 0.900 37 E CA -0.496 55.917 56.400 0.021 0.000 0.755 37 E CB 1.350 31.042 29.700 -0.013 0.000 1.117 37 E HN 0.536 nan 8.360 nan 0.000 0.410 38 D N 1.662 121.998 120.400 -0.106 0.000 2.615 38 D HA 0.269 4.912 4.640 0.005 0.000 0.267 38 D C -1.490 174.437 176.300 -0.622 0.000 1.236 38 D CA -0.396 53.404 54.000 -0.333 0.000 0.839 38 D CB 1.929 42.545 40.800 -0.308 0.000 1.380 38 D HN 0.339 nan 8.370 nan 0.000 0.433 39 S N 0.284 115.562 115.700 -0.704 0.000 2.509 39 S HA 0.770 5.243 4.470 0.005 0.000 0.297 39 S C -1.095 173.034 174.600 -0.786 0.000 1.118 39 S CA -0.528 57.303 58.200 -0.615 0.000 1.074 39 S CB 0.896 63.876 63.200 -0.368 0.000 1.038 39 S HN 0.360 nan 8.310 nan 0.000 0.498 40 Y N 0.259 120.551 120.300 -0.013 0.000 2.499 40 Y HA 0.628 5.181 4.550 0.004 0.000 0.347 40 Y C 0.539 176.438 175.900 -0.002 0.000 0.987 40 Y CA -1.072 57.018 58.100 -0.016 0.000 1.044 40 Y CB 1.869 40.298 38.460 -0.052 0.000 1.245 40 Y HN 0.619 nan 8.280 nan 0.000 0.461 41 R N 1.532 122.118 120.500 0.145 0.000 2.778 41 R HA 0.702 5.045 4.340 0.005 0.000 0.277 41 R C -1.230 175.104 176.300 0.057 0.000 0.977 41 R CA -1.276 54.874 56.100 0.084 0.000 0.950 41 R CB 2.510 32.848 30.300 0.063 0.000 1.165 41 R HN 0.586 nan 8.270 nan 0.000 0.474 42 K N 1.748 122.171 120.400 0.038 0.000 2.571 42 K HA 0.089 4.412 4.320 0.005 0.000 0.252 42 K C -1.696 174.920 176.600 0.028 0.000 0.956 42 K CA -0.495 55.804 56.287 0.020 0.000 0.822 42 K CB 2.360 34.853 32.500 -0.012 0.000 1.286 42 K HN 0.596 nan 8.250 nan 0.000 0.439 43 Q N 3.658 123.472 119.800 0.024 0.000 2.256 43 Q HA 0.534 4.877 4.340 0.005 0.000 0.254 43 Q C -1.576 174.437 176.000 0.023 0.000 0.916 43 Q CA -0.547 55.270 55.803 0.024 0.000 0.932 43 Q CB 1.744 30.493 28.738 0.018 0.000 1.207 43 Q HN 0.444 nan 8.270 nan 0.000 0.426 44 V N 3.542 123.465 119.914 0.016 0.000 3.206 44 V HA 0.571 4.694 4.120 0.005 0.000 0.305 44 V C -1.655 174.417 176.094 -0.036 0.000 1.257 44 V CA -0.702 61.601 62.300 0.005 0.000 1.057 44 V CB 2.798 34.636 31.823 0.025 0.000 1.075 44 V HN 0.613 nan 8.190 nan 0.000 0.443 45 V N 4.774 124.658 119.914 -0.050 0.000 2.384 45 V HA 0.574 4.697 4.120 0.005 0.000 0.287 45 V C -0.360 175.641 176.094 -0.156 0.000 1.020 45 V CA -0.281 61.980 62.300 -0.065 0.000 0.850 45 V CB 1.292 33.102 31.823 -0.022 0.000 0.987 45 V HN 0.605 nan 8.190 nan 0.000 0.436 46 I N 3.901 124.352 120.570 -0.198 0.000 2.410 46 I HA 0.421 4.594 4.170 0.005 0.000 0.286 46 I C -0.268 175.765 176.117 -0.141 0.000 1.009 46 I CA -0.536 60.586 61.300 -0.297 0.000 1.111 46 I CB 1.722 39.433 38.000 -0.481 0.000 1.262 46 I HN 0.618 nan 8.210 nan 0.000 0.443 47 D N 5.576 125.922 120.400 -0.089 0.000 2.686 47 D HA -0.200 4.443 4.640 0.005 0.000 0.235 47 D C 1.147 177.432 176.300 -0.025 0.000 1.160 47 D CA 1.470 55.446 54.000 -0.039 0.000 0.645 47 D CB -0.831 39.948 40.800 -0.036 0.000 1.039 47 D HN 1.167 nan 8.370 nan 0.000 0.423 48 G N 0.219 109.006 108.800 -0.022 0.000 2.184 48 G HA2 -0.367 3.596 3.960 0.005 0.000 0.264 48 G HA3 -0.367 3.596 3.960 0.005 0.000 0.264 48 G C 0.128 175.023 174.900 -0.008 0.000 0.975 48 G CA 0.735 45.829 45.100 -0.010 0.000 0.642 48 G HN 0.648 nan 8.290 nan 0.000 0.536 49 E N 0.936 121.128 120.200 -0.013 0.000 2.151 49 E HA 0.552 4.904 4.350 0.005 0.000 0.275 49 E C -0.336 176.264 176.600 0.001 0.000 0.936 49 E CA -0.412 55.991 56.400 0.004 0.000 0.777 49 E CB 0.761 30.479 29.700 0.030 0.000 1.108 49 E HN 0.072 nan 8.360 nan 0.000 0.401 50 T N 4.302 118.860 114.554 0.007 0.000 2.761 50 T HA 0.328 4.681 4.350 0.005 0.000 0.296 50 T C -0.271 174.444 174.700 0.025 0.000 0.934 50 T CA -0.447 61.657 62.100 0.007 0.000 1.091 50 T CB -0.312 68.558 68.868 0.004 0.000 0.896 50 T HN 0.584 nan 8.240 nan 0.000 0.515 51 C N 3.022 122.346 119.300 0.040 0.000 3.236 51 C HA 0.879 5.342 4.460 0.005 0.000 0.312 51 C C -0.895 174.138 174.990 0.072 0.000 1.374 51 C CA -1.378 57.689 59.018 0.081 0.000 1.455 51 C CB 0.446 28.334 27.740 0.248 0.000 1.834 51 C HN 0.741 nan 8.230 nan 0.000 0.460 52 L N 1.255 122.521 121.223 0.071 0.000 2.329 52 L HA 0.782 5.125 4.340 0.005 0.000 0.279 52 L C -0.817 176.118 176.870 0.107 0.000 1.014 52 L CA -0.747 54.129 54.840 0.060 0.000 0.814 52 L CB 1.161 43.234 42.059 0.022 0.000 1.257 52 L HN 0.777 nan 8.230 nan 0.000 0.424 53 L N 4.043 125.323 121.223 0.096 0.000 2.296 53 L HA 0.454 4.797 4.340 0.005 0.000 0.286 53 L C -0.923 176.002 176.870 0.092 0.000 1.023 53 L CA -0.636 54.274 54.840 0.116 0.000 0.812 53 L CB 1.613 43.721 42.059 0.083 0.000 1.223 53 L HN 0.556 nan 8.230 nan 0.000 0.421 54 D N 4.802 125.267 120.400 0.109 0.000 2.472 54 D HA 0.409 5.052 4.640 0.005 0.000 0.234 54 D C -0.641 175.771 176.300 0.186 0.000 1.088 54 D CA -0.221 53.857 54.000 0.131 0.000 0.882 54 D CB 0.745 41.606 40.800 0.101 0.000 1.037 54 D HN 0.280 nan 8.370 nan 0.000 0.520 55 I N 3.636 124.301 120.570 0.158 0.000 2.321 55 I HA 0.240 4.413 4.170 0.005 0.000 0.291 55 I C -0.254 175.922 176.117 0.098 0.000 0.998 55 I CA -1.152 60.245 61.300 0.163 0.000 1.227 55 I CB 1.677 39.762 38.000 0.141 0.000 1.368 55 I HN 0.220 nan 8.210 nan 0.000 0.466 56 L N 6.622 127.887 121.223 0.070 0.000 2.257 56 L HA 0.375 4.718 4.340 0.005 0.000 0.290 56 L C -0.425 176.448 176.870 0.005 0.000 1.044 56 L CA 0.044 54.805 54.840 -0.132 0.000 0.810 56 L CB 0.922 42.800 42.059 -0.302 0.000 1.193 56 L HN 0.468 nan 8.230 nan 0.000 0.425 57 D N 3.404 123.821 120.400 0.027 0.000 2.428 57 D HA 0.218 4.861 4.640 0.005 0.000 0.221 57 D C -0.088 176.249 176.300 0.062 0.000 1.123 57 D CA -0.190 53.879 54.000 0.114 0.000 0.869 57 D CB 0.685 41.639 40.800 0.256 0.000 1.032 57 D HN 0.661 nan 8.370 nan 0.000 0.506 58 T N 0.474 115.055 114.554 0.045 0.000 2.898 58 T HA 0.597 4.950 4.350 0.005 0.000 0.301 58 T C 0.667 175.393 174.700 0.044 0.000 1.049 58 T CA -0.123 61.994 62.100 0.029 0.000 1.095 58 T CB 1.883 70.770 68.868 0.032 0.000 0.976 58 T HN 0.318 nan 8.240 nan 0.000 0.539 59 A N 1.989 124.829 122.820 0.033 0.000 1.807 59 A HA 0.827 5.150 4.320 0.005 0.000 0.178 59 A C 1.323 178.925 177.584 0.029 0.000 2.008 59 A CA 0.134 52.195 52.037 0.040 0.000 1.178 59 A CB -0.604 18.421 19.000 0.042 0.000 0.966 59 A HN 1.415 nan 8.150 nan 0.000 0.653 60 A N 0.779 123.607 122.820 0.013 0.000 2.531 60 A HA 0.441 4.764 4.320 0.005 0.000 0.236 60 A C -0.048 177.533 177.584 -0.005 0.000 1.062 60 A CA 0.345 52.385 52.037 0.005 0.000 0.760 60 A CB -0.263 18.733 19.000 -0.005 0.000 0.995 60 A HN 0.570 nan 8.150 nan 0.000 0.501 61 Q N 0.422 120.224 119.800 0.004 0.000 2.306 61 Q HA 0.452 4.795 4.340 0.005 0.000 0.265 61 Q C -0.319 175.653 176.000 -0.046 0.000 1.022 61 Q CA -0.434 55.368 55.803 -0.003 0.000 0.853 61 Q CB 1.476 30.243 28.738 0.048 0.000 1.327 61 Q HN 0.884 nan 8.270 nan 0.000 0.449 62 E N -0.873 119.261 120.200 -0.110 0.000 3.673 62 E HA -0.234 4.119 4.350 0.005 0.000 0.309 62 E C -0.685 175.868 176.600 -0.079 0.000 0.819 62 E CA 0.955 57.310 56.400 -0.076 0.000 1.111 62 E CB -0.842 28.867 29.700 0.015 0.000 1.561 62 E HN 0.589 nan 8.360 nan 0.000 0.450 63 E N -0.590 119.480 120.200 -0.217 0.000 2.222 63 E HA 0.511 4.864 4.350 0.005 0.000 0.267 63 E C -0.955 175.426 176.600 -0.366 0.000 0.963 63 E CA -0.697 55.645 56.400 -0.097 0.000 0.837 63 E CB 0.940 30.625 29.700 -0.024 0.000 1.183 63 E HN 0.038 nan 8.360 nan 0.000 0.403 64 Y N 0.370 120.685 120.300 0.026 0.000 2.475 64 Y HA 0.165 4.716 4.550 0.002 0.000 0.343 64 Y C -0.101 175.815 175.900 0.028 0.000 1.068 64 Y CA -0.889 57.229 58.100 0.030 0.000 1.307 64 Y CB 1.108 39.583 38.460 0.025 0.000 1.097 64 Y HN 0.365 nan 8.280 nan 0.000 0.530 65 S N 0.120 115.893 115.700 0.121 0.000 2.652 65 S HA 0.704 5.177 4.470 0.005 0.000 0.270 65 S C 1.333 175.988 174.600 0.092 0.000 1.243 65 S CA -0.204 58.047 58.200 0.085 0.000 0.999 65 S CB 1.806 65.030 63.200 0.040 0.000 0.973 65 S HN 0.684 nan 8.310 nan 0.000 0.544 66 A N 1.476 124.339 122.820 0.071 0.000 1.902 66 A HA -0.091 4.232 4.320 0.005 0.000 0.217 66 A C 2.135 179.772 177.584 0.089 0.000 1.181 66 A CA 1.744 53.825 52.037 0.074 0.000 0.623 66 A CB -0.934 18.099 19.000 0.055 0.000 0.818 66 A HN 0.943 nan 8.150 nan 0.000 0.443 67 M N -1.127 118.514 119.600 0.069 0.000 2.175 67 M HA -0.139 4.344 4.480 0.005 0.000 0.264 67 M C 2.310 178.682 176.300 0.120 0.000 1.063 67 M CA 1.949 57.299 55.300 0.083 0.000 1.119 67 M CB -0.139 32.449 32.600 -0.021 0.000 1.377 67 M HN 0.482 nan 8.290 nan 0.000 0.415 68 R N 0.107 120.652 120.500 0.075 0.000 2.073 68 R HA -0.135 4.208 4.340 0.005 0.000 0.229 68 R C 1.606 178.009 176.300 0.172 0.000 1.120 68 R CA 1.817 57.977 56.100 0.100 0.000 0.967 68 R CB -0.211 30.119 30.300 0.050 0.000 0.862 68 R HN 0.423 nan 8.270 nan 0.000 0.436 69 D N 0.358 120.853 120.400 0.159 0.000 2.104 69 D HA -0.228 4.415 4.640 0.005 0.000 0.194 69 D C 1.814 178.211 176.300 0.162 0.000 0.994 69 D CA 1.378 55.477 54.000 0.164 0.000 0.830 69 D CB -0.154 40.731 40.800 0.141 0.000 0.959 69 D HN 0.221 nan 8.370 nan 0.000 0.452 70 Q N 0.090 119.988 119.800 0.164 0.000 1.975 70 Q HA -0.196 4.147 4.340 0.005 0.000 0.205 70 Q C 2.064 178.154 176.000 0.150 0.000 0.990 70 Q CA 1.522 57.408 55.803 0.139 0.000 0.845 70 Q CB -0.744 28.081 28.738 0.146 0.000 0.913 70 Q HN 0.354 nan 8.270 nan 0.000 0.420 71 Y N -0.848 119.484 120.300 0.053 0.000 2.315 71 Y HA -0.176 4.378 4.550 0.006 0.000 0.288 71 Y C 2.110 178.077 175.900 0.111 0.000 1.154 71 Y CA 1.427 59.556 58.100 0.048 0.000 1.229 71 Y CB -0.203 38.274 38.460 0.029 0.000 0.980 71 Y HN 0.262 nan 8.280 nan 0.000 0.540 72 M N 0.210 119.992 119.600 0.304 0.000 2.236 72 M HA -0.102 4.381 4.480 0.005 0.000 0.266 72 M C 2.089 178.568 176.300 0.298 0.000 1.070 72 M CA 1.558 57.063 55.300 0.342 0.000 1.137 72 M CB -0.109 32.635 32.600 0.240 0.000 1.378 72 M HN 0.241 nan 8.290 nan 0.000 0.426 73 R N -2.135 118.477 120.500 0.187 0.000 2.189 73 R HA 0.134 4.477 4.340 0.005 0.000 0.203 73 R C 1.535 177.896 176.300 0.102 0.000 1.012 73 R CA 1.447 57.627 56.100 0.135 0.000 1.015 73 R CB -1.075 29.280 30.300 0.091 0.000 0.938 73 R HN 0.422 nan 8.270 nan 0.000 0.472 74 T N -2.110 112.478 114.554 0.057 0.000 3.044 74 T HA 0.193 4.546 4.350 0.005 0.000 0.250 74 T C 1.102 175.764 174.700 -0.064 0.000 1.081 74 T CA 0.046 62.129 62.100 -0.028 0.000 1.040 74 T CB 0.199 68.998 68.868 -0.116 0.000 0.962 74 T HN 0.286 nan 8.240 nan 0.000 0.506 75 G N 1.042 109.836 108.800 -0.011 0.000 2.353 75 G HA2 0.246 4.209 3.960 0.005 0.000 0.239 75 G HA3 0.246 4.209 3.960 0.005 0.000 0.239 75 G C 0.325 175.126 174.900 -0.165 0.000 1.295 75 G CA -0.408 44.591 45.100 -0.169 0.000 0.884 75 G HN 0.511 nan 8.290 nan 0.000 0.537 76 E N 1.202 121.275 120.200 -0.210 0.000 2.307 76 E HA 0.189 4.542 4.350 0.005 0.000 0.195 76 E C 1.246 177.767 176.600 -0.132 0.000 0.975 76 E CA 0.471 56.814 56.400 -0.095 0.000 0.878 76 E CB 0.687 30.377 29.700 -0.017 0.000 0.845 76 E HN 0.556 nan 8.360 nan 0.000 0.488 77 G N 0.389 108.992 108.800 -0.328 0.000 2.696 77 G HA2 0.538 4.501 3.960 0.005 0.000 0.295 77 G HA3 0.538 4.501 3.960 0.005 0.000 0.295 77 G C -1.561 173.018 174.900 -0.534 0.000 1.398 77 G CA -0.683 44.279 45.100 -0.228 0.000 0.920 77 G HN -0.056 nan 8.290 nan 0.000 0.492 78 F N 0.173 120.132 119.950 0.015 0.000 2.529 78 F HA 0.540 5.070 4.527 0.004 0.000 0.320 78 F C -0.295 175.498 175.800 -0.013 0.000 1.118 78 F CA -0.938 57.070 58.000 0.015 0.000 0.915 78 F CB 2.495 41.502 39.000 0.011 0.000 1.161 78 F HN 0.282 nan 8.300 nan 0.000 0.445 79 L N 3.631 124.912 121.223 0.097 0.000 2.257 79 L HA 0.475 4.818 4.340 0.005 0.000 0.290 79 L C -0.920 175.971 176.870 0.035 0.000 1.044 79 L CA -0.181 54.650 54.840 -0.016 0.000 0.810 79 L CB 0.518 42.461 42.059 -0.195 0.000 1.193 79 L HN 0.719 nan 8.230 nan 0.000 0.425 80 C N 5.027 124.368 119.300 0.068 0.000 2.223 80 C HA 0.563 5.026 4.460 0.005 0.000 0.324 80 C C 0.148 175.194 174.990 0.094 0.000 1.196 80 C CA -1.013 58.048 59.018 0.072 0.000 1.628 80 C CB 0.077 27.899 27.740 0.136 0.000 2.229 80 C HN 0.503 nan 8.230 nan 0.000 0.486 81 V N 5.212 125.133 119.914 0.011 0.000 2.472 81 V HA 0.682 4.805 4.120 0.005 0.000 0.290 81 V C -0.144 176.018 176.094 0.115 0.000 1.037 81 V CA -0.356 61.949 62.300 0.008 0.000 0.908 81 V CB 1.004 32.783 31.823 -0.074 0.000 0.985 81 V HN 0.766 nan 8.190 nan 0.000 0.454 82 F N 1.973 121.981 119.950 0.097 0.000 2.640 82 F HA 0.995 5.525 4.527 0.004 0.000 0.324 82 F C -0.162 175.708 175.800 0.116 0.000 1.077 82 F CA -1.440 56.641 58.000 0.135 0.000 0.965 82 F CB 1.550 40.704 39.000 0.255 0.000 1.351 82 F HN 0.584 nan 8.300 nan 0.000 0.487 83 A N 1.568 124.497 122.820 0.182 0.000 2.317 83 A HA 0.627 4.950 4.320 0.005 0.000 0.327 83 A C 0.337 178.042 177.584 0.200 0.000 1.178 83 A CA -0.567 51.491 52.037 0.035 0.000 0.817 83 A CB 0.793 19.838 19.000 0.075 0.000 1.189 83 A HN 0.900 nan 8.150 nan 0.000 0.489 84 I N 1.257 121.862 120.570 0.058 0.000 2.700 84 I HA -0.170 4.003 4.170 0.005 0.000 0.261 84 I C 1.455 177.640 176.117 0.114 0.000 1.219 84 I CA 1.438 62.822 61.300 0.140 0.000 1.463 84 I CB -0.145 37.879 38.000 0.040 0.000 1.092 84 I HN 0.773 nan 8.210 nan 0.000 0.452 85 N N -0.616 118.142 118.700 0.097 0.000 2.338 85 N HA 0.064 4.807 4.740 0.005 0.000 0.251 85 N C -0.228 175.338 175.510 0.093 0.000 1.199 85 N CA -0.016 53.078 53.050 0.073 0.000 0.879 85 N CB -0.169 38.346 38.487 0.047 0.000 1.159 85 N HN 0.098 nan 8.380 nan 0.000 0.514 86 N N 0.305 119.091 118.700 0.144 0.000 2.675 86 N HA 0.181 4.924 4.740 0.005 0.000 0.254 86 N C 0.013 175.637 175.510 0.189 0.000 1.224 86 N CA -0.128 53.014 53.050 0.152 0.000 0.777 86 N CB 1.114 39.700 38.487 0.166 0.000 1.256 86 N HN -0.089 nan 8.380 nan 0.000 0.531 87 T N 1.372 116.007 114.554 0.135 0.000 2.720 87 T HA -0.161 4.191 4.350 0.005 0.000 0.268 87 T C 1.636 176.438 174.700 0.170 0.000 1.037 87 T CA 1.264 63.448 62.100 0.139 0.000 1.144 87 T CB 0.171 69.091 68.868 0.086 0.000 0.864 87 T HN 0.487 nan 8.240 nan 0.000 0.444 88 K N 1.108 121.588 120.400 0.134 0.000 2.063 88 K HA -0.147 4.176 4.320 0.005 0.000 0.208 88 K C 2.590 179.281 176.600 0.153 0.000 1.048 88 K CA 1.680 58.038 56.287 0.119 0.000 0.928 88 K CB -0.223 32.335 32.500 0.096 0.000 0.713 88 K HN 0.457 nan 8.250 nan 0.000 0.442 89 S N 0.050 115.873 115.700 0.204 0.000 2.399 89 S HA -0.180 4.293 4.470 0.005 0.000 0.231 89 S C 1.867 176.640 174.600 0.289 0.000 1.022 89 S CA 0.910 59.266 58.200 0.261 0.000 0.983 89 S CB -0.599 62.778 63.200 0.294 0.000 0.803 89 S HN 0.423 nan 8.310 nan 0.000 0.480 90 F N 2.723 122.702 119.950 0.048 0.000 2.128 90 F HA 0.111 4.641 4.527 0.005 0.000 0.295 90 F C 2.263 177.987 175.800 -0.126 0.000 1.100 90 F CA 1.553 59.395 58.000 -0.263 0.000 1.260 90 F CB -0.603 38.109 39.000 -0.480 0.000 1.009 90 F HN 0.208 nan 8.300 nan 0.000 0.476 91 E N -0.196 119.936 120.200 -0.114 0.000 2.160 91 E HA -0.224 4.129 4.350 0.005 0.000 0.195 91 E C 1.610 178.155 176.600 -0.092 0.000 0.991 91 E CA 1.294 57.593 56.400 -0.168 0.000 0.810 91 E CB -0.259 29.429 29.700 -0.021 0.000 0.742 91 E HN 0.421 nan 8.360 nan 0.000 0.466 92 D N 0.501 120.910 120.400 0.016 0.000 2.264 92 D HA -0.106 4.536 4.640 0.005 0.000 0.208 92 D C 1.757 178.148 176.300 0.153 0.000 0.966 92 D CA 0.437 54.490 54.000 0.088 0.000 0.864 92 D CB -0.016 40.921 40.800 0.228 0.000 0.933 92 D HN 0.128 nan 8.370 nan 0.000 0.499 93 I N 0.770 121.420 120.570 0.133 0.000 2.194 93 I HA -0.299 3.874 4.170 0.005 0.000 0.246 93 I C 2.284 178.500 176.117 0.165 0.000 1.093 93 I CA 1.305 62.733 61.300 0.213 0.000 1.355 93 I CB -1.142 36.897 38.000 0.065 0.000 1.046 93 I HN 0.164 nan 8.210 nan 0.000 0.413 94 H N 1.465 120.532 119.070 -0.006 0.000 2.357 94 H HA -0.246 4.313 4.556 0.005 0.000 0.296 94 H C 2.192 177.473 175.328 -0.079 0.000 1.108 94 H CA 2.307 58.352 56.048 -0.005 0.000 1.273 94 H CB -0.093 29.650 29.762 -0.033 0.000 1.367 94 H HN 0.320 nan 8.280 nan 0.000 0.498 95 Q N -0.863 118.809 119.800 -0.213 0.000 2.084 95 Q HA -0.126 4.217 4.340 0.005 0.000 0.202 95 Q C 2.101 177.866 176.000 -0.392 0.000 0.978 95 Q CA 1.806 57.386 55.803 -0.372 0.000 0.844 95 Q CB -0.403 28.098 28.738 -0.394 0.000 0.898 95 Q HN 0.593 nan 8.270 nan 0.000 0.426 96 Y N 0.072 120.295 120.300 -0.128 0.000 2.224 96 Y HA -0.156 4.396 4.550 0.004 0.000 0.289 96 Y C 2.401 178.178 175.900 -0.206 0.000 1.146 96 Y CA 1.357 59.381 58.100 -0.127 0.000 1.182 96 Y CB -0.172 38.253 38.460 -0.059 0.000 0.983 96 Y HN 0.040 nan 8.280 nan 0.000 0.524 97 R N 0.361 120.788 120.500 -0.122 0.000 2.090 97 R HA -0.129 4.214 4.340 0.005 0.000 0.228 97 R C 1.942 178.059 176.300 -0.306 0.000 1.110 97 R CA 1.246 57.179 56.100 -0.279 0.000 0.973 97 R CB 0.010 30.011 30.300 -0.498 0.000 0.869 97 R HN 0.187 nan 8.270 nan 0.000 0.440 98 E N 0.756 120.752 120.200 -0.340 0.000 2.110 98 E HA -0.266 4.087 4.350 0.005 0.000 0.193 98 E C 1.797 178.267 176.600 -0.217 0.000 0.988 98 E CA 1.182 57.401 56.400 -0.301 0.000 0.804 98 E CB -0.154 29.315 29.700 -0.385 0.000 0.745 98 E HN 0.509 nan 8.360 nan 0.000 0.458 99 Q N 0.375 120.050 119.800 -0.209 0.000 2.030 99 Q HA -0.149 4.194 4.340 0.005 0.000 0.204 99 Q C 2.331 178.235 176.000 -0.160 0.000 0.986 99 Q CA 1.363 57.077 55.803 -0.149 0.000 0.843 99 Q CB -0.112 28.547 28.738 -0.131 0.000 0.904 99 Q HN 0.254 nan 8.270 nan 0.000 0.420 100 I N 0.562 120.986 120.570 -0.242 0.000 2.226 100 I HA -0.276 3.897 4.170 0.005 0.000 0.245 100 I C 2.259 178.225 176.117 -0.252 0.000 1.100 100 I CA 1.181 62.262 61.300 -0.366 0.000 1.374 100 I CB -0.223 37.394 38.000 -0.639 0.000 1.057 100 I HN 0.151 nan 8.210 nan 0.000 0.413 101 K N 0.396 120.671 120.400 -0.209 0.000 2.209 101 K HA -0.213 4.110 4.320 0.005 0.000 0.204 101 K C 2.209 178.753 176.600 -0.093 0.000 1.048 101 K CA 1.088 57.291 56.287 -0.140 0.000 0.940 101 K CB -0.200 32.218 32.500 -0.136 0.000 0.729 101 K HN 0.341 nan 8.250 nan 0.000 0.451 102 R N 1.065 121.509 120.500 -0.093 0.000 2.055 102 R HA -0.082 4.261 4.340 0.005 0.000 0.228 102 R C 2.090 178.369 176.300 -0.035 0.000 1.143 102 R CA 1.118 57.184 56.100 -0.056 0.000 0.945 102 R CB -0.348 29.922 30.300 -0.051 0.000 0.841 102 R HN -0.087 nan 8.270 nan 0.000 0.429 103 V N 2.037 121.930 119.914 -0.035 0.000 2.380 103 V HA -0.231 3.892 4.120 0.005 0.000 0.251 103 V C 2.086 178.183 176.094 0.006 0.000 1.063 103 V CA 1.819 64.117 62.300 -0.002 0.000 1.055 103 V CB -0.384 31.446 31.823 0.011 0.000 0.657 103 V HN 0.319 nan 8.190 nan 0.000 0.455 104 K N -0.746 119.644 120.400 -0.016 0.000 2.400 104 K HA 0.037 4.360 4.320 0.005 0.000 0.194 104 K C 0.804 177.412 176.600 0.014 0.000 1.033 104 K CA 0.572 56.866 56.287 0.011 0.000 1.021 104 K CB -0.430 32.070 32.500 -0.001 0.000 0.808 104 K HN 0.549 nan 8.250 nan 0.000 0.505 105 D N 0.766 121.163 120.400 -0.004 0.000 2.689 105 D HA -0.164 4.479 4.640 0.005 0.000 0.237 105 D C -1.108 175.198 176.300 0.010 0.000 1.148 105 D CA 0.847 54.847 54.000 0.001 0.000 0.656 105 D CB -0.852 39.954 40.800 0.010 0.000 1.050 105 D HN 0.135 nan 8.370 nan 0.000 0.426 106 S N -0.418 115.283 115.700 0.002 0.000 2.565 106 S HA 0.387 4.860 4.470 0.005 0.000 0.274 106 S C -0.632 173.967 174.600 -0.002 0.000 1.144 106 S CA -0.140 58.071 58.200 0.018 0.000 0.849 106 S CB 1.228 64.462 63.200 0.056 0.000 1.103 106 S HN 0.173 nan 8.310 nan 0.000 0.455 107 D N 1.328 121.735 120.400 0.012 0.000 2.424 107 D HA 0.163 4.806 4.640 0.005 0.000 0.220 107 D C -0.168 176.149 176.300 0.027 0.000 1.150 107 D CA -0.053 53.945 54.000 -0.002 0.000 0.831 107 D CB 0.135 40.940 40.800 0.007 0.000 0.981 107 D HN 0.413 nan 8.370 nan 0.000 0.500 108 D N 0.725 121.161 120.400 0.059 0.000 2.441 108 D HA 0.238 4.881 4.640 0.005 0.000 0.287 108 D C -1.342 175.017 176.300 0.098 0.000 1.198 108 D CA -0.570 53.496 54.000 0.111 0.000 0.894 108 D CB 0.809 41.708 40.800 0.166 0.000 1.070 108 D HN -0.191 nan 8.370 nan 0.000 0.499 109 V N 3.434 123.352 119.914 0.006 0.000 2.540 109 V HA 0.508 4.631 4.120 0.005 0.000 0.302 109 V C -2.042 174.033 176.094 -0.031 0.000 1.035 109 V CA -1.971 60.288 62.300 -0.068 0.000 0.873 109 V CB 2.008 33.817 31.823 -0.024 0.000 0.992 109 V HN 0.369 nan 8.190 nan 0.000 0.428 110 P HA 0.241 nan 4.420 nan 0.000 0.262 110 P C -0.606 176.762 177.300 0.113 0.000 1.199 110 P CA 0.469 63.571 63.100 0.003 0.000 0.763 110 P CB 0.224 31.901 31.700 -0.037 0.000 0.790 111 M N 2.986 122.649 119.600 0.105 0.000 2.471 111 M HA 0.455 4.938 4.480 0.005 0.000 0.284 111 M C -2.011 174.356 176.300 0.112 0.000 1.203 111 M CA -0.821 54.560 55.300 0.136 0.000 0.915 111 M CB 2.115 34.789 32.600 0.123 0.000 1.734 111 M HN -0.089 nan 8.290 nan 0.000 0.485 112 V N 3.708 123.684 119.914 0.103 0.000 2.638 112 V HA 0.486 4.608 4.120 0.005 0.000 0.306 112 V C -1.110 175.063 176.094 0.131 0.000 1.052 112 V CA -0.815 61.539 62.300 0.091 0.000 0.885 112 V CB 1.919 33.748 31.823 0.009 0.000 0.999 112 V HN 0.772 nan 8.190 nan 0.000 0.424 113 L N 6.304 127.663 121.223 0.227 0.000 2.290 113 L HA 0.633 4.976 4.340 0.005 0.000 0.284 113 L C -0.439 176.612 176.870 0.302 0.000 1.078 113 L CA 0.415 55.467 54.840 0.353 0.000 0.815 113 L CB 1.354 43.718 42.059 0.510 0.000 1.162 113 L HN 0.463 nan 8.230 nan 0.000 0.435 114 V N 4.733 124.758 119.914 0.186 0.000 2.409 114 V HA 0.599 4.722 4.120 0.005 0.000 0.291 114 V C 0.545 176.459 176.094 -0.299 0.000 1.020 114 V CA -0.437 61.818 62.300 -0.075 0.000 0.848 114 V CB 1.414 33.132 31.823 -0.175 0.000 0.990 114 V HN 0.904 nan 8.190 nan 0.000 0.430 115 G N 3.074 111.631 108.800 -0.405 0.000 2.607 115 G HA2 0.385 4.348 3.960 0.005 0.000 0.332 115 G HA3 0.385 4.348 3.960 0.005 0.000 0.332 115 G C -0.357 174.245 174.900 -0.496 0.000 1.046 115 G CA -0.326 44.283 45.100 -0.819 0.000 1.099 115 G HN 0.615 nan 8.290 nan 0.000 0.451 116 N N 1.915 120.327 118.700 -0.481 0.000 2.458 116 N HA 0.444 5.186 4.740 0.005 0.000 0.271 116 N C 0.494 175.900 175.510 -0.173 0.000 1.210 116 N CA -0.275 52.619 53.050 -0.259 0.000 0.978 116 N CB 0.591 38.963 38.487 -0.192 0.000 1.206 116 N HN 0.604 nan 8.380 nan 0.000 0.536 120 L N 1.998 123.191 121.223 -0.050 0.000 2.371 120 L HA 0.630 4.973 4.340 0.005 0.000 0.272 120 L C 1.031 177.891 176.870 -0.017 0.000 1.124 120 L CA -0.520 54.304 54.840 -0.026 0.000 0.816 120 L CB 1.252 43.303 42.059 -0.013 0.000 1.129 120 L HN 0.082 nan 8.230 nan 0.000 0.448 121 A N 3.076 125.889 122.820 -0.011 0.000 2.313 121 A HA 0.570 4.893 4.320 0.005 0.000 0.261 121 A C 0.890 178.473 177.584 -0.001 0.000 1.090 121 A CA 0.203 52.236 52.037 -0.007 0.000 0.807 121 A CB 0.270 19.267 19.000 -0.006 0.000 1.055 121 A HN 1.315 nan 8.150 nan 0.000 0.492 122 A N 0.558 123.377 122.820 -0.002 0.000 2.466 122 A HA -0.134 4.189 4.320 0.005 0.000 0.295 122 A C 0.657 178.243 177.584 0.004 0.000 1.465 122 A CA 1.164 53.202 52.037 0.000 0.000 0.744 122 A CB -1.915 17.087 19.000 0.003 0.000 1.098 122 A HN 1.480 nan 8.150 nan 0.000 0.402 123 R N -0.309 120.193 120.500 0.002 0.000 2.756 123 R HA 0.338 4.681 4.340 0.005 0.000 0.264 123 R C 0.916 177.216 176.300 0.001 0.000 1.026 123 R CA 0.568 56.673 56.100 0.008 0.000 1.121 123 R CB -0.132 30.173 30.300 0.008 0.000 0.999 123 R HN 0.897 nan 8.270 nan 0.000 0.449 124 T N -2.183 112.374 114.554 0.006 0.000 3.001 124 T HA 0.166 4.519 4.350 0.005 0.000 0.251 124 T C 0.422 175.093 174.700 -0.049 0.000 1.040 124 T CA -0.375 61.720 62.100 -0.007 0.000 0.985 124 T CB 0.479 69.356 68.868 0.015 0.000 1.011 124 T HN 0.293 nan 8.240 nan 0.000 0.509 125 V N 2.896 122.770 119.914 -0.067 0.000 2.378 125 V HA 0.432 4.554 4.120 0.005 0.000 0.288 125 V C -0.446 175.545 176.094 -0.172 0.000 1.016 125 V CA -1.087 61.080 62.300 -0.222 0.000 0.840 125 V CB 1.589 33.222 31.823 -0.318 0.000 0.994 125 V HN 0.283 nan 8.190 nan 0.000 0.431 126 E N 1.967 122.043 120.200 -0.206 0.000 2.366 126 E HA 0.170 4.523 4.350 0.005 0.000 0.266 126 E C 1.284 177.799 176.600 -0.141 0.000 1.051 126 E CA 0.004 56.328 56.400 -0.126 0.000 0.884 126 E CB 1.600 31.237 29.700 -0.105 0.000 1.006 126 E HN 0.608 nan 8.360 nan 0.000 0.417 127 S N 3.122 118.805 115.700 -0.029 0.000 2.387 127 S HA -0.255 4.218 4.470 0.005 0.000 0.230 127 S C 1.742 176.289 174.600 -0.088 0.000 1.035 127 S CA 2.101 60.328 58.200 0.044 0.000 1.014 127 S CB -0.033 63.250 63.200 0.140 0.000 0.836 127 S HN 0.572 nan 8.310 nan 0.000 0.466 128 R N 0.781 121.234 120.500 -0.078 0.000 2.083 128 R HA -0.132 4.211 4.340 0.005 0.000 0.237 128 R C 2.389 178.604 176.300 -0.143 0.000 1.137 128 R CA 2.007 58.055 56.100 -0.086 0.000 0.951 128 R CB -0.875 29.388 30.300 -0.062 0.000 0.851 128 R HN 0.465 nan 8.270 nan 0.000 0.434 129 Q N 0.649 120.330 119.800 -0.197 0.000 2.050 129 Q HA -0.094 4.249 4.340 0.005 0.000 0.202 129 Q C 2.465 178.341 176.000 -0.208 0.000 0.980 129 Q CA 1.725 57.405 55.803 -0.204 0.000 0.840 129 Q CB -0.258 28.280 28.738 -0.333 0.000 0.898 129 Q HN 0.575 nan 8.270 nan 0.000 0.424 130 A N 0.959 123.512 122.820 -0.445 0.000 1.933 130 A HA -0.242 4.081 4.320 0.005 0.000 0.218 130 A C 1.984 179.259 177.584 -0.514 0.000 1.175 130 A CA 1.411 53.137 52.037 -0.518 0.000 0.628 130 A CB -0.445 17.920 19.000 -1.059 0.000 0.814 130 A HN 0.339 nan 8.150 nan 0.000 0.444 131 Q N -0.526 119.012 119.800 -0.438 0.000 2.084 131 Q HA -0.209 4.134 4.340 0.005 0.000 0.202 131 Q C 1.553 177.486 176.000 -0.112 0.000 0.978 131 Q CA 1.608 57.311 55.803 -0.166 0.000 0.844 131 Q CB -0.235 28.479 28.738 -0.040 0.000 0.898 131 Q HN 0.603 nan 8.270 nan 0.000 0.426 132 D N 0.374 120.702 120.400 -0.121 0.000 2.117 132 D HA -0.153 4.490 4.640 0.005 0.000 0.197 132 D C 1.690 177.895 176.300 -0.159 0.000 0.987 132 D CA 0.719 54.657 54.000 -0.104 0.000 0.829 132 D CB -0.140 40.609 40.800 -0.085 0.000 0.961 132 D HN 0.073 nan 8.370 nan 0.000 0.460 133 L N 0.582 121.692 121.223 -0.188 0.000 2.027 133 L HA -0.028 4.315 4.340 0.005 0.000 0.206 133 L C 2.064 178.621 176.870 -0.523 0.000 1.074 133 L CA 1.738 56.345 54.840 -0.389 0.000 0.745 133 L CB -0.810 41.061 42.059 -0.314 0.000 0.898 133 L HN -0.003 nan 8.230 nan 0.000 0.433 134 A N -0.436 122.255 122.820 -0.216 0.000 1.902 134 A HA -0.261 4.062 4.320 0.005 0.000 0.217 134 A C 2.522 180.095 177.584 -0.017 0.000 1.181 134 A CA 1.816 53.836 52.037 -0.028 0.000 0.623 134 A CB -0.671 18.406 19.000 0.129 0.000 0.818 134 A HN 0.509 nan 8.150 nan 0.000 0.443 135 R N 0.448 120.920 120.500 -0.047 0.000 2.081 135 R HA -0.149 4.194 4.340 0.005 0.000 0.235 135 R C 2.370 178.656 176.300 -0.023 0.000 1.131 135 R CA 2.074 58.166 56.100 -0.013 0.000 0.960 135 R CB -0.337 29.950 30.300 -0.021 0.000 0.856 135 R HN 0.633 nan 8.270 nan 0.000 0.436 136 S N -0.795 114.835 115.700 -0.117 0.000 2.447 136 S HA -0.119 4.354 4.470 0.005 0.000 0.233 136 S C 1.315 175.960 174.600 0.074 0.000 1.006 136 S CA 0.623 58.772 58.200 -0.085 0.000 0.957 136 S CB -0.227 62.856 63.200 -0.196 0.000 0.773 136 S HN 0.422 nan 8.310 nan 0.000 0.507 137 Y N 1.596 121.916 120.300 0.033 0.000 2.500 137 Y HA 0.423 4.975 4.550 0.005 0.000 0.270 137 Y C 1.977 177.905 175.900 0.047 0.000 1.134 137 Y CA -0.976 57.148 58.100 0.041 0.000 1.293 137 Y CB -0.746 37.742 38.460 0.048 0.000 1.063 137 Y HN 0.401 nan 8.280 nan 0.000 0.534 138 G N 1.530 110.443 108.800 0.189 0.000 2.182 138 G HA2 -0.254 3.709 3.960 0.005 0.000 0.248 138 G HA3 -0.254 3.709 3.960 0.005 0.000 0.248 138 G C 0.099 175.083 174.900 0.141 0.000 1.042 138 G CA 0.469 45.649 45.100 0.134 0.000 0.775 138 G HN 0.487 nan 8.290 nan 0.000 0.501 139 I N -3.607 117.064 120.570 0.168 0.000 3.042 139 I HA 0.866 5.039 4.170 0.005 0.000 0.310 139 I C -2.613 173.598 176.117 0.158 0.000 1.117 139 I CA -3.348 58.049 61.300 0.161 0.000 1.003 139 I CB 1.917 40.034 38.000 0.194 0.000 1.228 139 I HN -0.114 nan 8.210 nan 0.000 0.443 140 P HA 0.216 nan 4.420 nan 0.000 0.274 140 P C -1.786 175.642 177.300 0.214 0.000 1.237 140 P CA 0.135 63.319 63.100 0.140 0.000 0.793 140 P CB 0.251 32.002 31.700 0.084 0.000 0.977 141 Y N 1.980 122.322 120.300 0.069 0.000 2.350 141 Y HA 0.648 5.200 4.550 0.004 0.000 0.338 141 Y C -1.262 174.663 175.900 0.042 0.000 0.961 141 Y CA -0.960 57.190 58.100 0.084 0.000 1.100 141 Y CB 0.875 39.397 38.460 0.103 0.000 1.179 141 Y HN 0.202 nan 8.280 nan 0.000 0.454 142 I N 5.630 125.834 120.570 -0.610 0.000 2.582 142 I HA 0.330 4.503 4.170 0.005 0.000 0.292 142 I C -0.802 174.868 176.117 -0.744 0.000 1.066 142 I CA -0.871 60.087 61.300 -0.571 0.000 1.053 142 I CB 2.293 40.127 38.000 -0.277 0.000 1.241 142 I HN 0.560 nan 8.210 nan 0.000 0.421 143 E N 3.747 123.592 120.200 -0.593 0.000 2.231 143 E HA 0.553 4.906 4.350 0.005 0.000 0.277 143 E C -0.663 175.774 176.600 -0.271 0.000 0.999 143 E CA -0.413 55.738 56.400 -0.415 0.000 0.827 143 E CB 2.154 31.694 29.700 -0.266 0.000 1.101 143 E HN 0.685 nan 8.360 nan 0.000 0.393 144 T N -1.403 113.009 114.554 -0.236 0.000 2.841 144 T HA 0.546 4.899 4.350 0.005 0.000 0.296 144 T C -0.661 173.939 174.700 -0.166 0.000 1.166 144 T CA -0.927 61.061 62.100 -0.187 0.000 1.007 144 T CB 1.793 70.551 68.868 -0.183 0.000 1.253 144 T HN 0.235 nan 8.240 nan 0.000 0.511 145 S N -0.565 115.042 115.700 -0.155 0.000 2.750 145 S HA 0.593 5.066 4.470 0.005 0.000 0.276 145 S C 0.982 175.467 174.600 -0.192 0.000 1.165 145 S CA -0.121 57.973 58.200 -0.177 0.000 1.047 145 S CB 0.682 63.772 63.200 -0.184 0.000 1.056 145 S HN 1.210 nan 8.310 nan 0.000 0.481 146 A N 4.736 127.448 122.820 -0.181 0.000 2.067 146 A HA 0.012 4.335 4.320 0.005 0.000 0.219 146 A C 1.954 179.328 177.584 -0.351 0.000 1.158 146 A CA 1.489 53.448 52.037 -0.129 0.000 0.661 146 A CB -0.342 18.684 19.000 0.042 0.000 0.801 146 A HN 0.805 nan 8.150 nan 0.000 0.452 147 K N -0.293 119.655 120.400 -0.753 0.000 2.031 147 K HA -0.119 4.204 4.320 0.005 0.000 0.205 147 K C 1.950 178.247 176.600 -0.506 0.000 1.049 147 K CA 1.856 57.411 56.287 -1.219 0.000 0.939 147 K CB -0.188 31.606 32.500 -1.176 0.000 0.717 147 K HN 0.557 nan 8.250 nan 0.000 0.438 148 T N -2.698 111.663 114.554 -0.321 0.000 3.044 148 T HA 0.150 4.503 4.350 0.005 0.000 0.250 148 T C 0.966 175.585 174.700 -0.135 0.000 1.081 148 T CA 0.246 62.235 62.100 -0.185 0.000 1.040 148 T CB 0.188 68.966 68.868 -0.149 0.000 0.962 148 T HN 0.438 nan 8.240 nan 0.000 0.506 149 R N -0.308 120.106 120.500 -0.144 0.000 3.728 149 R HA -0.179 4.164 4.340 0.005 0.000 0.478 149 R C 0.022 176.260 176.300 -0.104 0.000 0.932 149 R CA 0.906 56.943 56.100 -0.105 0.000 1.317 149 R CB -1.906 28.346 30.300 -0.080 0.000 1.987 149 R HN 0.628 nan 8.270 nan 0.000 0.509 150 Q N 0.192 119.924 119.800 -0.113 0.000 2.269 150 Q HA 0.210 4.552 4.340 0.005 0.000 0.300 150 Q C 1.259 177.189 176.000 -0.116 0.000 1.070 150 Q CA 1.959 57.698 55.803 -0.107 0.000 0.957 150 Q CB 0.401 29.075 28.738 -0.106 0.000 1.131 150 Q HN 0.423 nan 8.270 nan 0.000 0.377 151 G N 2.355 111.086 108.800 -0.114 0.000 2.196 151 G HA2 -0.340 3.623 3.960 0.005 0.000 0.268 151 G HA3 -0.340 3.623 3.960 0.005 0.000 0.268 151 G C 0.721 175.547 174.900 -0.124 0.000 0.975 151 G CA 0.480 45.503 45.100 -0.128 0.000 0.648 151 G HN 0.587 nan 8.290 nan 0.000 0.538 152 V N 0.354 120.210 119.914 -0.097 0.000 2.261 152 V HA -0.182 3.941 4.120 0.005 0.000 0.246 152 V C 2.562 178.654 176.094 -0.004 0.000 1.047 152 V CA 2.858 65.142 62.300 -0.026 0.000 1.015 152 V CB -0.568 31.255 31.823 -0.000 0.000 0.642 152 V HN 0.603 nan 8.190 nan 0.000 0.446 153 E N -0.195 119.913 120.200 -0.154 0.000 2.110 153 E HA -0.232 4.121 4.350 0.005 0.000 0.193 153 E C 2.008 178.382 176.600 -0.378 0.000 0.988 153 E CA 1.364 57.517 56.400 -0.411 0.000 0.804 153 E CB -0.206 29.135 29.700 -0.599 0.000 0.745 153 E HN 0.603 nan 8.360 nan 0.000 0.458 154 D N 0.519 120.792 120.400 -0.211 0.000 2.123 154 D HA -0.172 4.471 4.640 0.005 0.000 0.196 154 D C 1.870 178.127 176.300 -0.072 0.000 0.992 154 D CA 1.345 55.277 54.000 -0.113 0.000 0.833 154 D CB -0.273 40.468 40.800 -0.100 0.000 0.954 154 D HN 0.167 nan 8.370 nan 0.000 0.455 155 A N 0.314 123.064 122.820 -0.117 0.000 1.858 155 A HA -0.167 4.156 4.320 0.005 0.000 0.216 155 A C 2.142 179.625 177.584 -0.168 0.000 1.190 155 A CA 1.154 53.079 52.037 -0.186 0.000 0.617 155 A CB -1.064 17.750 19.000 -0.311 0.000 0.827 155 A HN 0.148 nan 8.150 nan 0.000 0.443 156 F N -1.723 118.205 119.950 -0.038 0.000 2.146 156 F HA -0.117 4.412 4.527 0.004 0.000 0.298 156 F C 2.286 178.183 175.800 0.162 0.000 1.096 156 F CA 1.271 59.297 58.000 0.043 0.000 1.275 156 F CB -0.557 38.471 39.000 0.047 0.000 1.008 156 F HN 0.248 nan 8.300 nan 0.000 0.480 157 Y N 0.044 120.404 120.300 0.099 0.000 2.242 157 Y HA -0.145 4.408 4.550 0.005 0.000 0.291 157 Y C 2.676 178.552 175.900 -0.040 0.000 1.137 157 Y CA 1.089 59.191 58.100 0.004 0.000 1.181 157 Y CB -1.702 36.757 38.460 -0.001 0.000 0.989 157 Y HN -0.012 nan 8.280 nan 0.000 0.527 158 T N 0.648 115.282 114.554 0.133 0.000 2.788 158 T HA -0.152 4.201 4.350 0.005 0.000 0.268 158 T C 2.057 176.768 174.700 0.017 0.000 1.044 158 T CA 1.148 63.277 62.100 0.049 0.000 1.139 158 T CB -0.576 68.302 68.868 0.017 0.000 0.867 158 T HN 0.158 nan 8.240 nan 0.000 0.454 159 L N 1.327 122.558 121.223 0.012 0.000 2.046 159 L HA -0.000 4.343 4.340 0.005 0.000 0.208 159 L C 2.378 179.222 176.870 -0.043 0.000 1.077 159 L CA 1.437 56.274 54.840 -0.006 0.000 0.747 159 L CB -0.741 41.310 42.059 -0.013 0.000 0.896 159 L HN 0.062 nan 8.230 nan 0.000 0.432 160 V N -0.062 119.794 119.914 -0.096 0.000 2.343 160 V HA -0.281 3.842 4.120 0.005 0.000 0.247 160 V C 2.669 178.602 176.094 -0.268 0.000 1.051 160 V CA 2.057 64.154 62.300 -0.339 0.000 1.036 160 V CB -0.682 30.824 31.823 -0.529 0.000 0.654 160 V HN 0.460 nan 8.190 nan 0.000 0.451 161 R N -0.468 119.952 120.500 -0.134 0.000 2.237 161 R HA -0.083 4.260 4.340 0.005 0.000 0.219 161 R C 2.189 178.485 176.300 -0.007 0.000 1.080 161 R CA 0.746 56.808 56.100 -0.063 0.000 0.995 161 R CB -0.098 30.188 30.300 -0.024 0.000 0.875 161 R HN 0.505 nan 8.270 nan 0.000 0.462 162 E N 0.640 120.840 120.200 0.001 0.000 2.122 162 E HA -0.044 4.309 4.350 0.005 0.000 0.190 162 E C 1.971 178.609 176.600 0.063 0.000 0.977 162 E CA 0.744 57.169 56.400 0.040 0.000 0.820 162 E CB 0.063 29.787 29.700 0.041 0.000 0.770 162 E HN 0.335 nan 8.360 nan 0.000 0.462 163 I N 0.866 121.462 120.570 0.044 0.000 2.454 163 I HA -0.242 3.931 4.170 0.005 0.000 0.254 163 I C 2.329 178.548 176.117 0.170 0.000 1.156 163 I CA 0.980 62.343 61.300 0.104 0.000 1.433 163 I CB -0.136 37.946 38.000 0.137 0.000 1.082 163 I HN -0.034 nan 8.210 nan 0.000 0.432 164 R N 0.226 120.800 120.500 0.124 0.000 2.189 164 R HA -0.090 4.253 4.340 0.005 0.000 0.218 164 R C 2.028 178.396 176.300 0.113 0.000 1.074 164 R CA 0.785 56.964 56.100 0.133 0.000 0.991 164 R CB -0.098 30.252 30.300 0.083 0.000 0.883 164 R HN 0.491 nan 8.270 nan 0.000 0.457 165 Q N -0.811 119.055 119.800 0.111 0.000 2.389 165 Q HA -0.032 4.311 4.340 0.005 0.000 0.204 165 Q C 0.318 176.398 176.000 0.134 0.000 0.944 165 Q CA 0.191 56.055 55.803 0.101 0.000 0.908 165 Q CB 0.128 28.920 28.738 0.091 0.000 1.002 165 Q HN 0.307 nan 8.270 nan 0.000 0.493 166 H N 0.000 119.104 119.070 0.056 0.000 2.539 166 H HA 0.000 4.559 4.556 0.005 0.000 0.296 166 H CA 0.000 56.081 56.048 0.055 0.000 1.023 166 H CB 0.000 29.802 29.762 0.066 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496