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 2c5l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AVGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL 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 0.000 176.268 176.300 -0.053 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 T N 3.263 117.772 114.554 -0.074 0.000 2.916 2 T HA 0.219 4.570 4.350 0.001 0.000 0.303 2 T C -0.264 174.278 174.700 -0.264 0.000 1.025 2 T CA 0.050 62.021 62.100 -0.216 0.000 1.142 2 T CB 0.468 69.155 68.868 -0.300 0.000 0.947 2 T HN 0.553 nan 8.240 nan 0.000 0.544 3 E N 1.595 121.606 120.200 -0.315 0.000 2.191 3 E HA 0.353 4.704 4.350 0.001 0.000 0.278 3 E C -1.176 175.186 176.600 -0.396 0.000 0.972 3 E CA -0.579 55.688 56.400 -0.223 0.000 0.804 3 E CB 1.071 30.702 29.700 -0.115 0.000 1.110 3 E HN 0.558 nan 8.360 nan 0.000 0.394 4 Y N 1.273 121.566 120.300 -0.011 0.000 2.341 4 Y HA 0.272 4.823 4.550 0.002 0.000 0.338 4 Y C -0.037 175.851 175.900 -0.020 0.000 0.965 4 Y CA -0.870 57.222 58.100 -0.012 0.000 1.108 4 Y CB 1.564 40.022 38.460 -0.004 0.000 1.180 4 Y HN 0.193 nan 8.280 nan 0.000 0.458 5 K N 5.422 125.875 120.400 0.088 0.000 2.300 5 K HA 0.433 4.754 4.320 0.001 0.000 0.264 5 K C -1.104 175.469 176.600 -0.044 0.000 1.083 5 K CA -0.184 56.112 56.287 0.015 0.000 0.958 5 K CB 0.504 32.993 32.500 -0.017 0.000 1.318 5 K HN 0.549 nan 8.250 nan 0.000 0.448 6 L N 2.655 123.867 121.223 -0.018 0.000 2.325 6 L HA 0.524 4.865 4.340 0.001 0.000 0.279 6 L C -0.193 176.607 176.870 -0.118 0.000 1.054 6 L CA -1.246 53.556 54.840 -0.064 0.000 0.804 6 L CB 1.436 43.546 42.059 0.086 0.000 1.200 6 L HN 0.149 nan 8.230 nan 0.000 0.436 7 V N 3.072 122.839 119.914 -0.245 0.000 2.531 7 V HA 0.369 4.490 4.120 0.001 0.000 0.301 7 V C -0.160 175.898 176.094 -0.059 0.000 1.034 7 V CA -0.665 61.517 62.300 -0.196 0.000 0.865 7 V CB 2.240 33.892 31.823 -0.285 0.000 0.995 7 V HN 0.437 nan 8.190 nan 0.000 0.424 8 V N 5.819 125.713 119.914 -0.034 0.000 2.370 8 V HA 0.665 4.785 4.120 0.001 0.000 0.279 8 V C -0.000 176.061 176.094 -0.054 0.000 1.029 8 V CA -0.433 61.858 62.300 -0.015 0.000 0.870 8 V CB 1.495 33.338 31.823 0.033 0.000 0.984 8 V HN 0.774 nan 8.190 nan 0.000 0.451 9 V N 2.020 121.893 119.914 -0.068 0.000 3.102 9 V HA 1.164 5.285 4.120 0.001 0.000 0.312 9 V C 0.012 175.858 176.094 -0.414 0.000 1.135 9 V CA -0.000 62.160 62.300 -0.232 0.000 1.022 9 V CB 1.647 33.366 31.823 -0.173 0.000 1.056 9 V HN 1.496 nan 8.190 nan 0.000 0.436 10 G N 0.306 108.646 108.800 -0.766 0.000 2.359 10 G HA2 0.612 4.573 3.960 0.001 0.000 0.314 10 G HA3 0.612 4.573 3.960 0.001 0.000 0.314 10 G C -0.378 174.486 174.900 -0.060 0.000 1.364 10 G CA -0.036 44.797 45.100 -0.446 0.000 0.978 10 G HN 2.023 nan 8.290 nan 0.000 0.615 11 A N -0.741 122.169 122.820 0.150 0.000 2.366 11 A HA 0.632 4.953 4.320 0.001 0.000 0.250 11 A C 1.086 178.767 177.584 0.162 0.000 1.099 11 A CA 0.338 52.510 52.037 0.224 0.000 0.794 11 A CB 0.151 19.282 19.000 0.217 0.000 1.056 11 A HN 1.894 nan 8.150 nan 0.000 0.499 12 V N 0.866 120.882 119.914 0.171 0.000 2.584 12 V HA 0.335 4.456 4.120 0.001 0.000 0.303 12 V C 1.651 177.783 176.094 0.063 0.000 1.035 12 V CA 1.758 64.154 62.300 0.159 0.000 1.172 12 V CB -0.300 31.628 31.823 0.175 0.000 0.896 12 V HN 2.005 nan 8.190 nan 0.000 0.486 13 G N 3.366 112.169 108.800 0.005 0.000 2.148 13 G HA2 -0.237 3.724 3.960 0.001 0.000 0.254 13 G HA3 -0.237 3.724 3.960 0.001 0.000 0.254 13 G C 0.603 175.440 174.900 -0.104 0.000 0.981 13 G CA 0.746 45.711 45.100 -0.225 0.000 0.670 13 G HN 1.579 nan 8.290 nan 0.000 0.528 14 V N -2.609 117.300 119.914 -0.008 0.000 3.041 14 V HA 0.502 4.623 4.120 0.001 0.000 0.260 14 V C 1.935 178.022 176.094 -0.012 0.000 1.105 14 V CA 1.697 64.001 62.300 0.006 0.000 1.125 14 V CB -0.220 31.632 31.823 0.048 0.000 0.730 14 V HN 2.264 nan 8.190 nan 0.000 0.479 15 G N 0.061 108.862 108.800 0.001 0.000 2.145 15 G HA2 -0.192 3.768 3.960 0.001 0.000 0.145 15 G HA3 -0.192 3.768 3.960 0.001 0.000 0.145 15 G C 0.513 175.428 174.900 0.025 0.000 1.017 15 G CA 0.245 45.358 45.100 0.022 0.000 0.682 15 G HN 0.468 nan 8.290 nan 0.000 0.504 16 K N 0.489 120.905 120.400 0.027 0.000 2.009 16 K HA -0.071 4.250 4.320 0.001 0.000 0.210 16 K C 2.586 179.211 176.600 0.043 0.000 1.049 16 K CA 1.840 58.145 56.287 0.029 0.000 0.929 16 K CB -0.239 32.276 32.500 0.025 0.000 0.714 16 K HN 0.313 nan 8.250 nan 0.000 0.440 17 S N 0.776 116.503 115.700 0.046 0.000 2.368 17 S HA -0.089 4.382 4.470 0.001 0.000 0.224 17 S C 2.155 176.734 174.600 -0.035 0.000 1.029 17 S CA 1.061 59.273 58.200 0.019 0.000 0.988 17 S CB -0.187 63.050 63.200 0.060 0.000 0.838 17 S HN 0.429 nan 8.310 nan 0.000 0.462 18 A N 1.622 124.441 122.820 -0.002 0.000 1.902 18 A HA -0.008 4.313 4.320 0.001 0.000 0.217 18 A C 2.121 179.714 177.584 0.016 0.000 1.181 18 A CA 1.123 53.158 52.037 -0.003 0.000 0.623 18 A CB -0.777 18.286 19.000 0.104 0.000 0.818 18 A HN 0.429 nan 8.150 nan 0.000 0.443 19 L N -0.708 120.545 121.223 0.051 0.000 1.989 19 L HA -0.198 4.143 4.340 0.001 0.000 0.211 19 L C 2.870 179.793 176.870 0.088 0.000 1.071 19 L CA 1.946 56.852 54.840 0.110 0.000 0.749 19 L CB -1.016 41.129 42.059 0.144 0.000 0.890 19 L HN 0.371 nan 8.230 nan 0.000 0.431 20 T N 0.137 114.704 114.554 0.022 0.000 2.684 20 T HA -0.198 4.153 4.350 0.001 0.000 0.267 20 T C 1.866 176.292 174.700 -0.457 0.000 1.036 20 T CA 1.601 63.550 62.100 -0.251 0.000 1.148 20 T CB -0.286 68.423 68.868 -0.265 0.000 0.863 20 T HN 0.191 nan 8.240 nan 0.000 0.436 21 I N 0.709 121.043 120.570 -0.393 0.000 2.315 21 I HA -0.158 4.013 4.170 0.001 0.000 0.248 21 I C 2.807 178.724 176.117 -0.333 0.000 1.117 21 I CA 0.980 62.033 61.300 -0.411 0.000 1.404 21 I CB -0.314 37.471 38.000 -0.360 0.000 1.071 21 I HN 0.138 nan 8.210 nan 0.000 0.419 22 Q N 1.049 120.709 119.800 -0.233 0.000 2.061 22 Q HA -0.229 4.112 4.340 0.001 0.000 0.204 22 Q C 2.108 178.006 176.000 -0.170 0.000 0.984 22 Q CA 1.895 57.607 55.803 -0.152 0.000 0.846 22 Q CB -0.515 28.192 28.738 -0.052 0.000 0.902 22 Q HN 0.448 nan 8.270 nan 0.000 0.421 23 L N -0.506 120.567 121.223 -0.250 0.000 2.017 23 L HA -0.138 4.203 4.340 0.001 0.000 0.208 23 L C 1.976 178.684 176.870 -0.271 0.000 1.073 23 L CA 1.479 56.117 54.840 -0.336 0.000 0.745 23 L CB -0.348 41.270 42.059 -0.736 0.000 0.894 23 L HN 0.293 nan 8.230 nan 0.000 0.432 24 I N -1.027 119.362 120.570 -0.302 0.000 2.333 24 I HA -0.170 4.001 4.170 0.001 0.000 0.246 24 I C 1.864 177.930 176.117 -0.085 0.000 1.106 24 I CA 1.335 62.516 61.300 -0.198 0.000 1.411 24 I CB -0.896 36.954 38.000 -0.249 0.000 1.082 24 I HN 0.473 nan 8.210 nan 0.000 0.420 25 Q N -0.221 119.536 119.800 -0.072 0.000 2.189 25 Q HA 0.145 4.486 4.340 0.001 0.000 0.223 25 Q C -0.452 175.628 176.000 0.133 0.000 0.828 25 Q CA -0.148 55.695 55.803 0.068 0.000 0.967 25 Q CB 0.560 29.409 28.738 0.186 0.000 1.139 25 Q HN 0.351 nan 8.270 nan 0.000 0.497 26 N N 1.248 119.961 118.700 0.021 0.000 2.754 26 N HA -0.194 4.547 4.740 0.001 0.000 0.248 26 N C -1.108 174.484 175.510 0.137 0.000 1.093 26 N CA 1.503 54.580 53.050 0.044 0.000 0.699 26 N CB -1.617 36.895 38.487 0.041 0.000 1.016 26 N HN 0.678 nan 8.380 nan 0.000 0.552 27 H N -3.852 115.226 119.070 0.015 0.000 3.017 27 H HA 0.633 5.189 4.556 0.001 0.000 0.346 27 H C -1.541 173.852 175.328 0.109 0.000 1.286 27 H CA -1.281 54.799 56.048 0.055 0.000 1.120 27 H CB 0.678 30.459 29.762 0.030 0.000 1.860 27 H HN -0.031 nan 8.280 nan 0.000 0.542 28 F N 2.471 122.389 119.950 -0.053 0.000 2.427 28 F HA 0.552 5.080 4.527 0.002 0.000 0.346 28 F C -1.262 174.536 175.800 -0.003 0.000 1.120 28 F CA -0.978 56.970 58.000 -0.086 0.000 1.033 28 F CB 1.343 40.324 39.000 -0.033 0.000 1.126 28 F HN 0.491 nan 8.300 nan 0.000 0.462 29 V N 7.130 126.614 119.914 -0.716 0.000 2.364 29 V HA 0.117 4.237 4.120 0.001 0.000 0.272 29 V C 0.459 175.975 176.094 -0.963 0.000 1.036 29 V CA -0.217 61.748 62.300 -0.557 0.000 0.880 29 V CB 1.113 32.761 31.823 -0.292 0.000 0.991 29 V HN 0.785 nan 8.190 nan 0.000 0.460 30 D N 2.618 122.656 120.400 -0.604 0.000 2.249 30 D HA -0.034 4.606 4.640 0.001 0.000 0.205 30 D C 1.154 177.358 176.300 -0.160 0.000 0.962 30 D CA 0.437 54.199 54.000 -0.396 0.000 0.860 30 D CB 0.483 41.229 40.800 -0.091 0.000 0.955 30 D HN 0.768 nan 8.370 nan 0.000 0.505 31 E N -0.052 120.083 120.200 -0.107 0.000 2.374 31 E HA -0.075 4.276 4.350 0.001 0.000 0.260 31 E C -0.773 175.864 176.600 0.062 0.000 1.101 31 E CA -0.459 55.937 56.400 -0.008 0.000 0.907 31 E CB 0.714 30.407 29.700 -0.011 0.000 1.014 31 E HN 0.240 nan 8.360 nan 0.000 0.427 32 Y N 2.163 122.440 120.300 -0.039 0.000 2.369 32 Y HA 0.167 4.718 4.550 0.002 0.000 0.337 32 Y C -0.960 174.937 175.900 -0.005 0.000 0.961 32 Y CA -0.889 57.199 58.100 -0.021 0.000 1.186 32 Y CB 0.834 39.296 38.460 0.002 0.000 1.139 32 Y HN 0.549 nan 8.280 nan 0.000 0.494 33 D N 8.302 128.564 120.400 -0.229 0.000 2.471 33 D HA 0.288 4.929 4.640 0.001 0.000 0.245 33 D C -3.058 173.004 176.300 -0.397 0.000 1.116 33 D CA -2.016 51.758 54.000 -0.376 0.000 0.853 33 D CB 1.873 42.576 40.800 -0.162 0.000 1.123 33 D HN 0.296 nan 8.370 nan 0.000 0.540 34 P HA 0.112 nan 4.420 nan 0.000 0.265 34 P C -0.150 177.105 177.300 -0.075 0.000 1.193 34 P CA 0.012 62.960 63.100 -0.254 0.000 0.765 34 P CB 0.580 32.175 31.700 -0.176 0.000 0.823 35 T N 2.930 117.491 114.554 0.012 0.000 2.909 35 T HA 0.280 4.631 4.350 0.001 0.000 0.289 35 T C 1.538 176.178 174.700 -0.099 0.000 1.005 35 T CA -0.228 61.861 62.100 -0.020 0.000 1.084 35 T CB 0.703 69.588 68.868 0.030 0.000 0.975 35 T HN 0.228 nan 8.240 nan 0.000 0.509 36 I N 0.542 120.987 120.570 -0.208 0.000 2.834 36 I HA 0.281 4.452 4.170 0.001 0.000 0.239 36 I C 0.878 176.859 176.117 -0.228 0.000 1.073 36 I CA 0.315 61.351 61.300 -0.441 0.000 1.459 36 I CB 0.343 38.031 38.000 -0.520 0.000 1.288 36 I HN 0.549 nan 8.210 nan 0.000 0.455 37 E N 0.841 120.954 120.200 -0.146 0.000 2.522 37 E HA 0.175 4.525 4.350 0.001 0.000 0.315 37 E C -1.971 174.578 176.600 -0.086 0.000 0.917 37 E CA -0.390 55.959 56.400 -0.084 0.000 0.796 37 E CB 1.393 31.064 29.700 -0.048 0.000 1.323 37 E HN 0.070 nan 8.360 nan 0.000 0.397 38 D N 1.765 122.120 120.400 -0.074 0.000 2.481 38 D HA 0.302 4.942 4.640 0.001 0.000 0.244 38 D C -1.095 175.102 176.300 -0.171 0.000 1.057 38 D CA -0.426 53.482 54.000 -0.154 0.000 0.848 38 D CB 2.219 42.923 40.800 -0.160 0.000 1.388 38 D HN 0.177 nan 8.370 nan 0.000 0.475 39 S N 1.401 116.926 115.700 -0.291 0.000 2.478 39 S HA 0.587 5.058 4.470 0.001 0.000 0.312 39 S C -1.419 172.976 174.600 -0.342 0.000 1.094 39 S CA -0.500 57.585 58.200 -0.193 0.000 1.081 39 S CB 0.247 63.378 63.200 -0.114 0.000 1.007 39 S HN 0.269 nan 8.310 nan 0.000 0.475 40 Y N 2.110 122.388 120.300 -0.037 0.000 2.598 40 Y HA 0.704 5.256 4.550 0.003 0.000 0.340 40 Y C 0.337 176.214 175.900 -0.038 0.000 1.038 40 Y CA -1.042 57.034 58.100 -0.040 0.000 1.100 40 Y CB 1.770 40.196 38.460 -0.057 0.000 1.281 40 Y HN 0.624 nan 8.280 nan 0.000 0.488 41 R N 1.777 122.367 120.500 0.149 0.000 2.584 41 R HA 0.543 4.883 4.340 0.001 0.000 0.276 41 R C -1.924 174.407 176.300 0.052 0.000 1.046 41 R CA -0.840 55.302 56.100 0.070 0.000 0.906 41 R CB 1.615 31.937 30.300 0.037 0.000 1.215 41 R HN 0.759 nan 8.270 nan 0.000 0.449 42 K N 2.358 122.775 120.400 0.028 0.000 2.543 42 K HA 0.175 4.496 4.320 0.001 0.000 0.255 42 K C -1.712 174.898 176.600 0.016 0.000 0.934 42 K CA -0.656 55.640 56.287 0.014 0.000 0.810 42 K CB 2.265 34.759 32.500 -0.011 0.000 1.315 42 K HN 0.593 nan 8.250 nan 0.000 0.433 43 Q N 3.315 123.123 119.800 0.013 0.000 2.274 43 Q HA 0.430 4.771 4.340 0.001 0.000 0.256 43 Q C -0.848 175.154 176.000 0.002 0.000 0.927 43 Q CA -0.661 55.148 55.803 0.010 0.000 0.939 43 Q CB 1.215 29.958 28.738 0.008 0.000 1.201 43 Q HN 0.477 nan 8.270 nan 0.000 0.426 44 V N 0.649 120.555 119.914 -0.013 0.000 3.130 44 V HA 0.713 4.834 4.120 0.001 0.000 0.310 44 V C -0.907 175.137 176.094 -0.082 0.000 1.158 44 V CA -0.952 61.324 62.300 -0.040 0.000 1.029 44 V CB 2.038 33.829 31.823 -0.054 0.000 1.057 44 V HN 0.443 nan 8.190 nan 0.000 0.436 45 V N 2.946 122.799 119.914 -0.100 0.000 2.370 45 V HA 0.577 4.697 4.120 0.001 0.000 0.283 45 V C -0.268 175.698 176.094 -0.214 0.000 1.023 45 V CA -0.201 62.032 62.300 -0.111 0.000 0.857 45 V CB 1.084 32.875 31.823 -0.054 0.000 0.985 45 V HN 0.745 nan 8.190 nan 0.000 0.443 46 I N 3.816 124.245 120.570 -0.235 0.000 2.439 46 I HA 0.429 4.599 4.170 0.001 0.000 0.285 46 I C -0.359 175.672 176.117 -0.143 0.000 1.021 46 I CA -0.570 60.547 61.300 -0.304 0.000 1.091 46 I CB 1.764 39.480 38.000 -0.473 0.000 1.242 46 I HN 0.591 nan 8.210 nan 0.000 0.439 47 D N 5.456 125.801 120.400 -0.092 0.000 2.686 47 D HA -0.199 4.442 4.640 0.001 0.000 0.235 47 D C 1.156 177.437 176.300 -0.031 0.000 1.160 47 D CA 1.590 55.565 54.000 -0.042 0.000 0.645 47 D CB -0.941 39.840 40.800 -0.031 0.000 1.039 47 D HN 1.163 nan 8.370 nan 0.000 0.423 48 G N -0.283 108.497 108.800 -0.033 0.000 2.168 48 G HA2 -0.348 3.612 3.960 0.001 0.000 0.263 48 G HA3 -0.348 3.612 3.960 0.001 0.000 0.263 48 G C 0.055 174.944 174.900 -0.018 0.000 0.977 48 G CA 0.716 45.804 45.100 -0.020 0.000 0.659 48 G HN 0.529 nan 8.290 nan 0.000 0.533 49 E N 0.435 120.620 120.200 -0.024 0.000 2.199 49 E HA 0.484 4.835 4.350 0.001 0.000 0.269 49 E C -0.303 176.287 176.600 -0.017 0.000 0.899 49 E CA -0.554 55.840 56.400 -0.009 0.000 0.772 49 E CB 1.262 30.968 29.700 0.011 0.000 1.155 49 E HN 0.107 nan 8.360 nan 0.000 0.408 50 T N 2.264 116.815 114.554 -0.006 0.000 2.834 50 T HA 0.151 4.501 4.350 0.001 0.000 0.298 50 T C -0.324 174.390 174.700 0.023 0.000 0.966 50 T CA -0.137 61.961 62.100 -0.004 0.000 1.141 50 T CB -0.167 68.700 68.868 -0.002 0.000 0.905 50 T HN 0.413 nan 8.240 nan 0.000 0.535 51 C N 3.940 123.258 119.300 0.031 0.000 2.561 51 C HA 0.653 5.114 4.460 0.001 0.000 0.319 51 C C -0.086 174.954 174.990 0.083 0.000 1.198 51 C CA -1.066 58.020 59.018 0.113 0.000 1.665 51 C CB 1.042 28.870 27.740 0.146 0.000 2.258 51 C HN 0.792 nan 8.230 nan 0.000 0.493 52 L N 3.566 124.848 121.223 0.098 0.000 2.272 52 L HA 0.594 4.935 4.340 0.001 0.000 0.289 52 L C -0.695 176.249 176.870 0.122 0.000 1.032 52 L CA 0.009 54.891 54.840 0.070 0.000 0.810 52 L CB 0.396 42.470 42.059 0.025 0.000 1.205 52 L HN 0.566 nan 8.230 nan 0.000 0.422 53 L N 4.621 125.900 121.223 0.093 0.000 2.264 53 L HA 0.404 4.745 4.340 0.001 0.000 0.289 53 L C -0.484 176.425 176.870 0.065 0.000 1.044 53 L CA -0.602 54.297 54.840 0.099 0.000 0.807 53 L CB 1.232 43.326 42.059 0.058 0.000 1.192 53 L HN 0.547 nan 8.230 nan 0.000 0.425 54 D N 5.374 125.816 120.400 0.070 0.000 2.329 54 D HA 0.429 5.070 4.640 0.001 0.000 0.232 54 D C -0.662 175.670 176.300 0.054 0.000 1.088 54 D CA -0.192 53.837 54.000 0.049 0.000 0.835 54 D CB 0.989 41.807 40.800 0.030 0.000 1.078 54 D HN 0.322 nan 8.370 nan 0.000 0.495 55 I N 4.109 124.721 120.570 0.070 0.000 2.382 55 I HA 0.221 4.391 4.170 0.001 0.000 0.286 55 I C -0.484 175.696 176.117 0.105 0.000 1.002 55 I CA -1.174 60.176 61.300 0.083 0.000 1.135 55 I CB 1.861 39.894 38.000 0.056 0.000 1.288 55 I HN 0.228 nan 8.210 nan 0.000 0.448 56 L N 6.378 127.622 121.223 0.035 0.000 2.260 56 L HA 0.379 4.720 4.340 0.001 0.000 0.289 56 L C -0.391 176.470 176.870 -0.016 0.000 1.057 56 L CA 0.144 54.978 54.840 -0.010 0.000 0.811 56 L CB 0.798 42.803 42.059 -0.089 0.000 1.184 56 L HN 0.442 nan 8.230 nan 0.000 0.429 57 D N 3.088 123.519 120.400 0.052 0.000 2.317 57 D HA 0.346 4.987 4.640 0.001 0.000 0.234 57 D C -0.155 176.125 176.300 -0.033 0.000 1.112 57 D CA -0.099 53.933 54.000 0.054 0.000 0.840 57 D CB 0.970 41.894 40.800 0.207 0.000 1.078 57 D HN 0.657 nan 8.370 nan 0.000 0.486 58 T N 0.348 114.846 114.554 -0.092 0.000 2.937 58 T HA 0.769 5.120 4.350 0.001 0.000 0.283 58 T C 0.096 174.816 174.700 0.034 0.000 1.012 58 T CA -0.997 61.036 62.100 -0.112 0.000 0.997 58 T CB 1.343 70.006 68.868 -0.342 0.000 1.136 58 T HN 0.331 nan 8.240 nan 0.000 0.551 59 A N 0.096 122.989 122.820 0.122 0.000 2.320 59 A HA 0.631 4.951 4.320 0.001 0.000 0.287 59 A C 1.413 179.162 177.584 0.274 0.000 1.181 59 A CA -0.247 51.902 52.037 0.187 0.000 0.831 59 A CB 0.064 19.201 19.000 0.227 0.000 1.102 59 A HN 1.135 nan 8.150 nan 0.000 0.513 60 G N 1.090 110.040 108.800 0.251 0.000 2.430 60 G HA2 -0.010 3.951 3.960 0.001 0.000 0.216 60 G HA3 -0.010 3.951 3.960 0.001 0.000 0.216 60 G C 0.676 175.748 174.900 0.286 0.000 1.146 60 G CA 0.087 45.351 45.100 0.274 0.000 0.793 60 G HN 0.794 nan 8.290 nan 0.000 0.537 61 Q N 0.758 120.736 119.800 0.296 0.000 2.263 61 Q HA 0.030 4.371 4.340 0.001 0.000 0.289 61 Q C 0.876 176.987 176.000 0.185 0.000 1.061 61 Q CA -0.153 55.795 55.803 0.242 0.000 0.927 61 Q CB 0.764 29.667 28.738 0.276 0.000 1.154 61 Q HN 0.304 nan 8.270 nan 0.000 0.378 62 E N 2.521 122.780 120.200 0.098 0.000 2.204 62 E HA -0.242 4.109 4.350 0.001 0.000 0.195 62 E C 1.327 177.908 176.600 -0.032 0.000 0.990 62 E CA 0.792 57.221 56.400 0.048 0.000 0.821 62 E CB 0.125 29.840 29.700 0.024 0.000 0.750 62 E HN 0.690 nan 8.360 nan 0.000 0.477 63 E N -0.163 119.950 120.200 -0.146 0.000 2.187 63 E HA -0.214 4.137 4.350 0.001 0.000 0.199 63 E C 0.601 176.943 176.600 -0.431 0.000 1.004 63 E CA 1.099 57.281 56.400 -0.364 0.000 0.813 63 E CB -0.007 29.310 29.700 -0.638 0.000 0.736 63 E HN 0.321 nan 8.360 nan 0.000 0.468 64 Y N -0.468 119.876 120.300 0.073 0.000 2.524 64 Y HA 0.112 4.663 4.550 0.001 0.000 0.266 64 Y C 2.078 178.033 175.900 0.093 0.000 1.180 64 Y CA 0.375 58.526 58.100 0.086 0.000 1.244 64 Y CB 0.159 38.685 38.460 0.111 0.000 1.125 64 Y HN 0.068 nan 8.280 nan 0.000 0.524 65 S N -0.334 115.449 115.700 0.139 0.000 2.440 65 S HA -0.226 4.245 4.470 0.001 0.000 0.238 65 S C 2.134 176.761 174.600 0.044 0.000 1.010 65 S CA 0.960 59.212 58.200 0.086 0.000 0.972 65 S CB -0.351 62.854 63.200 0.009 0.000 0.774 65 S HN 0.383 nan 8.310 nan 0.000 0.501 66 A N 1.427 124.279 122.820 0.054 0.000 2.168 66 A HA 0.298 4.619 4.320 0.001 0.000 0.215 66 A C 2.122 179.726 177.584 0.033 0.000 1.152 66 A CA 0.865 52.917 52.037 0.025 0.000 0.716 66 A CB -0.722 18.294 19.000 0.027 0.000 0.794 66 A HN 0.625 nan 8.150 nan 0.000 0.465 67 M N -1.051 118.604 119.600 0.092 0.000 2.476 67 M HA -0.046 4.435 4.480 0.001 0.000 0.262 67 M C 2.053 178.323 176.300 -0.051 0.000 1.079 67 M CA 0.742 56.106 55.300 0.106 0.000 1.104 67 M CB -0.203 32.534 32.600 0.228 0.000 1.409 67 M HN 0.355 nan 8.290 nan 0.000 0.467 68 R N 0.540 120.916 120.500 -0.207 0.000 2.073 68 R HA -0.141 4.199 4.340 0.001 0.000 0.234 68 R C 1.948 177.862 176.300 -0.643 0.000 1.134 68 R CA 1.448 57.109 56.100 -0.731 0.000 0.952 68 R CB -0.536 29.534 30.300 -0.383 0.000 0.850 68 R HN 0.431 nan 8.270 nan 0.000 0.433 69 D N 0.407 120.636 120.400 -0.285 0.000 2.116 69 D HA -0.226 4.415 4.640 0.001 0.000 0.193 69 D C 1.935 178.166 176.300 -0.115 0.000 0.998 69 D CA 1.527 55.423 54.000 -0.173 0.000 0.836 69 D CB 0.214 40.956 40.800 -0.096 0.000 0.951 69 D HN 0.086 nan 8.370 nan 0.000 0.449 70 Q N 0.079 119.835 119.800 -0.073 0.000 2.046 70 Q HA -0.195 4.146 4.340 0.001 0.000 0.200 70 Q C 2.186 178.248 176.000 0.103 0.000 0.975 70 Q CA 1.729 57.546 55.803 0.024 0.000 0.836 70 Q CB -0.843 27.930 28.738 0.058 0.000 0.896 70 Q HN 0.587 nan 8.270 nan 0.000 0.428 71 Y N -1.486 118.882 120.300 0.114 0.000 2.373 71 Y HA 0.117 4.667 4.550 -0.000 0.000 0.293 71 Y C 1.744 177.784 175.900 0.233 0.000 1.129 71 Y CA 0.895 59.082 58.100 0.145 0.000 1.226 71 Y CB -0.711 37.836 38.460 0.144 0.000 1.000 71 Y HN 0.048 nan 8.280 nan 0.000 0.549 72 M N 0.261 119.985 119.600 0.208 0.000 2.254 72 M HA -0.069 4.412 4.480 0.001 0.000 0.265 72 M C 2.193 178.661 176.300 0.279 0.000 1.066 72 M CA 1.459 56.948 55.300 0.315 0.000 1.123 72 M CB -0.204 32.372 32.600 -0.039 0.000 1.388 72 M HN 0.193 nan 8.290 nan 0.000 0.425 73 R N -0.499 120.091 120.500 0.151 0.000 2.081 73 R HA -0.078 4.262 4.340 0.001 0.000 0.235 73 R C 2.095 178.484 176.300 0.147 0.000 1.131 73 R CA 1.784 57.956 56.100 0.120 0.000 0.960 73 R CB -0.567 29.776 30.300 0.071 0.000 0.856 73 R HN 0.319 nan 8.270 nan 0.000 0.436 74 T N -0.091 114.559 114.554 0.160 0.000 2.978 74 T HA 0.033 4.384 4.350 0.001 0.000 0.262 74 T C 1.027 175.790 174.700 0.105 0.000 1.063 74 T CA 0.830 63.002 62.100 0.119 0.000 1.140 74 T CB -0.101 68.833 68.868 0.109 0.000 0.886 74 T HN 0.364 nan 8.240 nan 0.000 0.470 75 G N 0.883 109.773 108.800 0.150 0.000 2.441 75 G HA2 0.182 4.143 3.960 0.001 0.000 0.243 75 G HA3 0.182 4.143 3.960 0.001 0.000 0.243 75 G C 0.275 175.130 174.900 -0.076 0.000 1.281 75 G CA -0.353 44.705 45.100 -0.070 0.000 0.854 75 G HN 0.379 nan 8.290 nan 0.000 0.560 76 E N 0.791 120.898 120.200 -0.155 0.000 2.216 76 E HA 0.195 4.546 4.350 0.001 0.000 0.192 76 E C 1.256 177.792 176.600 -0.107 0.000 0.973 76 E CA 0.597 56.959 56.400 -0.064 0.000 0.851 76 E CB 0.533 30.228 29.700 -0.008 0.000 0.804 76 E HN 0.569 nan 8.360 nan 0.000 0.477 77 G N 0.121 108.724 108.800 -0.327 0.000 2.718 77 G HA2 0.527 4.488 3.960 0.001 0.000 0.295 77 G HA3 0.527 4.488 3.960 0.001 0.000 0.295 77 G C -1.625 172.975 174.900 -0.501 0.000 1.421 77 G CA -0.754 44.222 45.100 -0.206 0.000 0.902 77 G HN -0.030 nan 8.290 nan 0.000 0.501 78 F N 0.441 120.406 119.950 0.025 0.000 2.507 78 F HA 0.468 4.996 4.527 0.001 0.000 0.328 78 F C -0.121 175.668 175.800 -0.018 0.000 1.136 78 F CA -0.800 57.214 58.000 0.022 0.000 0.930 78 F CB 2.467 41.495 39.000 0.047 0.000 1.166 78 F HN 0.278 nan 8.300 nan 0.000 0.436 79 L N 4.237 125.491 121.223 0.052 0.000 2.283 79 L HA 0.383 4.724 4.340 0.001 0.000 0.287 79 L C -0.767 176.106 176.870 0.005 0.000 1.073 79 L CA 0.018 54.829 54.840 -0.049 0.000 0.822 79 L CB 0.109 42.016 42.059 -0.254 0.000 1.186 79 L HN 0.712 nan 8.230 nan 0.000 0.436 80 C N 5.139 124.470 119.300 0.051 0.000 2.200 80 C HA 0.464 4.925 4.460 0.001 0.000 0.328 80 C C 0.233 175.283 174.990 0.100 0.000 1.148 80 C CA -1.065 57.996 59.018 0.071 0.000 1.624 80 C CB -0.413 27.408 27.740 0.135 0.000 2.167 80 C HN 0.482 nan 8.230 nan 0.000 0.484 81 V N 5.220 125.154 119.914 0.032 0.000 2.427 81 V HA 0.609 4.729 4.120 0.001 0.000 0.286 81 V C -0.055 176.135 176.094 0.160 0.000 1.034 81 V CA -0.293 62.023 62.300 0.027 0.000 0.893 81 V CB 0.782 32.569 31.823 -0.060 0.000 0.982 81 V HN 0.754 nan 8.190 nan 0.000 0.452 82 F N 2.437 122.451 119.950 0.107 0.000 2.654 82 F HA 0.999 5.526 4.527 0.001 0.000 0.334 82 F C -0.085 175.782 175.800 0.111 0.000 1.078 82 F CA -1.340 56.745 58.000 0.142 0.000 0.986 82 F CB 1.626 40.783 39.000 0.262 0.000 1.362 82 F HN 0.555 nan 8.300 nan 0.000 0.498 83 A N 1.528 124.423 122.820 0.126 0.000 2.330 83 A HA 0.579 4.900 4.320 0.001 0.000 0.327 83 A C 0.596 178.261 177.584 0.136 0.000 1.155 83 A CA -0.661 51.367 52.037 -0.016 0.000 0.803 83 A CB 0.571 19.588 19.000 0.028 0.000 1.208 83 A HN 1.131 nan 8.150 nan 0.000 0.477 84 I N 0.165 120.744 120.570 0.015 0.000 3.001 84 I HA -0.036 4.134 4.170 0.001 0.000 0.268 84 I C 0.915 177.091 176.117 0.099 0.000 1.267 84 I CA 1.239 62.613 61.300 0.123 0.000 1.472 84 I CB -0.214 37.814 38.000 0.046 0.000 1.089 84 I HN 0.568 nan 8.210 nan 0.000 0.468 85 N N 1.295 120.038 118.700 0.072 0.000 2.321 85 N HA 0.043 4.784 4.740 0.001 0.000 0.242 85 N C -0.458 175.098 175.510 0.076 0.000 1.141 85 N CA -0.134 52.949 53.050 0.056 0.000 0.864 85 N CB -0.240 38.263 38.487 0.027 0.000 1.100 85 N HN 0.345 nan 8.380 nan 0.000 0.510 86 N N 0.578 119.355 118.700 0.128 0.000 2.710 86 N HA 0.037 4.778 4.740 0.001 0.000 0.244 86 N C 0.552 176.172 175.510 0.185 0.000 1.321 86 N CA -0.040 53.093 53.050 0.139 0.000 0.758 86 N CB 0.890 39.461 38.487 0.140 0.000 1.284 86 N HN 0.162 nan 8.380 nan 0.000 0.530 87 T N -0.393 114.241 114.554 0.133 0.000 2.788 87 T HA -0.177 4.174 4.350 0.001 0.000 0.268 87 T C 1.712 176.510 174.700 0.164 0.000 1.044 87 T CA 1.221 63.407 62.100 0.143 0.000 1.139 87 T CB 0.130 69.050 68.868 0.086 0.000 0.867 87 T HN 0.300 nan 8.240 nan 0.000 0.454 88 K N 2.113 122.587 120.400 0.123 0.000 2.057 88 K HA -0.093 4.228 4.320 0.001 0.000 0.207 88 K C 2.599 179.280 176.600 0.135 0.000 1.049 88 K CA 1.695 58.043 56.287 0.100 0.000 0.931 88 K CB -0.646 31.902 32.500 0.080 0.000 0.714 88 K HN 0.542 nan 8.250 nan 0.000 0.440 89 S N -0.443 115.371 115.700 0.190 0.000 2.399 89 S HA -0.170 4.301 4.470 0.001 0.000 0.231 89 S C 1.987 176.759 174.600 0.287 0.000 1.022 89 S CA 0.958 59.308 58.200 0.249 0.000 0.983 89 S CB -0.714 62.655 63.200 0.282 0.000 0.803 89 S HN 0.393 nan 8.310 nan 0.000 0.480 90 F N 2.701 122.697 119.950 0.077 0.000 2.146 90 F HA 0.101 4.629 4.527 0.002 0.000 0.298 90 F C 2.211 178.013 175.800 0.005 0.000 1.096 90 F CA 1.530 59.419 58.000 -0.184 0.000 1.275 90 F CB -0.491 38.254 39.000 -0.426 0.000 1.008 90 F HN 0.237 nan 8.300 nan 0.000 0.480 91 E N -0.130 120.036 120.200 -0.058 0.000 2.077 91 E HA -0.227 4.123 4.350 0.001 0.000 0.193 91 E C 1.704 178.221 176.600 -0.138 0.000 0.989 91 E CA 1.439 57.694 56.400 -0.242 0.000 0.800 91 E CB -0.278 29.337 29.700 -0.141 0.000 0.746 91 E HN 0.405 nan 8.360 nan 0.000 0.452 92 D N 0.567 120.986 120.400 0.033 0.000 2.219 92 D HA -0.117 4.523 4.640 0.001 0.000 0.205 92 D C 1.938 178.381 176.300 0.238 0.000 0.970 92 D CA 0.738 54.810 54.000 0.120 0.000 0.851 92 D CB -0.145 40.770 40.800 0.192 0.000 0.943 92 D HN 0.286 nan 8.370 nan 0.000 0.488 93 I N -0.959 119.757 120.570 0.243 0.000 2.493 93 I HA -0.165 4.005 4.170 0.001 0.000 0.254 93 I C 1.968 178.228 176.117 0.239 0.000 1.160 93 I CA 1.146 62.612 61.300 0.276 0.000 1.445 93 I CB -1.075 37.045 38.000 0.199 0.000 1.086 93 I HN 0.100 nan 8.210 nan 0.000 0.433 94 H N 1.750 120.815 119.070 -0.008 0.000 2.390 94 H HA -0.237 4.319 4.556 0.001 0.000 0.298 94 H C 2.140 177.466 175.328 -0.002 0.000 1.106 94 H CA 1.725 57.790 56.048 0.029 0.000 1.297 94 H CB -0.248 29.491 29.762 -0.039 0.000 1.375 94 H HN 0.655 nan 8.280 nan 0.000 0.509 95 Q N 0.776 120.640 119.800 0.106 0.000 2.119 95 Q HA -0.163 4.178 4.340 0.001 0.000 0.201 95 Q C 1.558 177.498 176.000 -0.100 0.000 0.972 95 Q CA 1.284 57.063 55.803 -0.041 0.000 0.847 95 Q CB -0.401 28.264 28.738 -0.122 0.000 0.903 95 Q HN 0.494 nan 8.270 nan 0.000 0.433 96 Y N 0.951 121.253 120.300 0.004 0.000 2.163 96 Y HA -0.112 4.438 4.550 0.001 0.000 0.288 96 Y C 2.779 178.612 175.900 -0.112 0.000 1.136 96 Y CA 1.427 59.514 58.100 -0.022 0.000 1.147 96 Y CB -0.129 38.356 38.460 0.041 0.000 0.987 96 Y HN 0.081 nan 8.280 nan 0.000 0.509 97 R N 1.000 121.510 120.500 0.017 0.000 2.083 97 R HA -0.185 4.156 4.340 0.001 0.000 0.237 97 R C 1.736 177.903 176.300 -0.220 0.000 1.137 97 R CA 1.910 57.886 56.100 -0.208 0.000 0.951 97 R CB -0.272 29.738 30.300 -0.482 0.000 0.851 97 R HN 0.359 nan 8.270 nan 0.000 0.434 98 E N 0.539 120.650 120.200 -0.149 0.000 2.072 98 E HA -0.222 4.129 4.350 0.001 0.000 0.191 98 E C 1.927 178.451 176.600 -0.128 0.000 0.985 98 E CA 1.013 57.338 56.400 -0.125 0.000 0.801 98 E CB -0.287 29.369 29.700 -0.073 0.000 0.750 98 E HN 0.499 nan 8.360 nan 0.000 0.452 99 Q N 0.482 120.202 119.800 -0.134 0.000 2.050 99 Q HA -0.129 4.212 4.340 0.001 0.000 0.202 99 Q C 2.340 178.238 176.000 -0.170 0.000 0.980 99 Q CA 1.122 56.838 55.803 -0.145 0.000 0.840 99 Q CB -0.095 28.544 28.738 -0.165 0.000 0.898 99 Q HN 0.232 nan 8.270 nan 0.000 0.424 100 I N 0.646 121.082 120.570 -0.224 0.000 2.163 100 I HA -0.311 3.860 4.170 0.001 0.000 0.243 100 I C 2.559 178.533 176.117 -0.238 0.000 1.085 100 I CA 1.418 62.511 61.300 -0.345 0.000 1.347 100 I CB -0.301 37.337 38.000 -0.604 0.000 1.044 100 I HN 0.206 nan 8.210 nan 0.000 0.408 101 K N 0.876 121.158 120.400 -0.197 0.000 2.063 101 K HA -0.237 4.084 4.320 0.001 0.000 0.208 101 K C 2.346 178.890 176.600 -0.093 0.000 1.048 101 K CA 1.558 57.765 56.287 -0.134 0.000 0.928 101 K CB -0.037 32.380 32.500 -0.137 0.000 0.713 101 K HN 0.073 nan 8.250 nan 0.000 0.442 102 R N -0.147 120.296 120.500 -0.095 0.000 2.062 102 R HA -0.078 4.262 4.340 0.001 0.000 0.231 102 R C 2.197 178.459 176.300 -0.063 0.000 1.136 102 R CA 1.467 57.524 56.100 -0.071 0.000 0.948 102 R CB -0.268 29.987 30.300 -0.075 0.000 0.845 102 R HN 0.034 nan 8.270 nan 0.000 0.430 103 V N 1.216 121.082 119.914 -0.081 0.000 2.332 103 V HA -0.254 3.867 4.120 0.001 0.000 0.248 103 V C 1.711 177.785 176.094 -0.033 0.000 1.055 103 V CA 1.869 64.132 62.300 -0.063 0.000 1.038 103 V CB -0.282 31.491 31.823 -0.083 0.000 0.651 103 V HN 0.348 nan 8.190 nan 0.000 0.450 104 K N -0.620 119.758 120.400 -0.036 0.000 2.444 104 K HA 0.037 4.358 4.320 0.001 0.000 0.193 104 K C 0.578 177.182 176.600 0.006 0.000 1.024 104 K CA 0.495 56.784 56.287 0.003 0.000 1.077 104 K CB -0.031 32.480 32.500 0.019 0.000 0.833 104 K HN 0.427 nan 8.250 nan 0.000 0.517 105 D N 1.578 121.972 120.400 -0.011 0.000 2.697 105 D HA -0.169 4.471 4.640 0.001 0.000 0.235 105 D C -1.269 175.035 176.300 0.008 0.000 1.167 105 D CA 0.776 54.773 54.000 -0.005 0.000 0.656 105 D CB -0.921 39.881 40.800 0.002 0.000 1.025 105 D HN 0.167 nan 8.370 nan 0.000 0.419 106 S N -0.156 115.546 115.700 0.003 0.000 2.533 106 S HA 0.410 4.880 4.470 0.001 0.000 0.271 106 S C -0.380 174.225 174.600 0.008 0.000 1.143 106 S CA -0.551 57.662 58.200 0.022 0.000 0.891 106 S CB 1.868 65.100 63.200 0.053 0.000 1.105 106 S HN 0.035 nan 8.310 nan 0.000 0.468 107 D N 1.756 122.169 120.400 0.023 0.000 2.342 107 D HA 0.266 4.907 4.640 0.001 0.000 0.221 107 D C 0.019 176.344 176.300 0.042 0.000 1.101 107 D CA 0.214 54.223 54.000 0.015 0.000 0.837 107 D CB 0.323 41.134 40.800 0.020 0.000 0.938 107 D HN 0.536 nan 8.370 nan 0.000 0.508 108 D N -0.457 119.989 120.400 0.078 0.000 2.692 108 D HA 0.085 4.726 4.640 0.001 0.000 0.290 108 D C -0.763 175.630 176.300 0.155 0.000 1.455 108 D CA -0.181 53.910 54.000 0.152 0.000 0.796 108 D CB 0.637 41.564 40.800 0.211 0.000 1.131 108 D HN -0.193 nan 8.370 nan 0.000 0.467 109 V N 2.253 122.200 119.914 0.056 0.000 2.521 109 V HA 0.255 4.376 4.120 0.001 0.000 0.286 109 V C -1.832 174.276 176.094 0.023 0.000 1.034 109 V CA -1.191 61.119 62.300 0.016 0.000 1.045 109 V CB 0.803 32.648 31.823 0.037 0.000 0.974 109 V HN 0.169 nan 8.190 nan 0.000 0.480 110 P HA 0.172 nan 4.420 nan 0.000 0.260 110 P C -0.418 176.955 177.300 0.122 0.000 1.185 110 P CA 0.742 63.850 63.100 0.012 0.000 0.763 110 P CB 0.192 31.861 31.700 -0.052 0.000 0.776 111 M N 1.813 121.480 119.600 0.111 0.000 2.520 111 M HA 0.417 4.898 4.480 0.001 0.000 0.280 111 M C -1.356 175.006 176.300 0.103 0.000 1.232 111 M CA -0.938 54.443 55.300 0.136 0.000 0.892 111 M CB 2.628 35.304 32.600 0.127 0.000 1.728 111 M HN -0.155 nan 8.290 nan 0.000 0.475 112 V N 2.343 122.310 119.914 0.089 0.000 2.638 112 V HA 0.459 4.579 4.120 0.001 0.000 0.306 112 V C -1.081 175.081 176.094 0.114 0.000 1.052 112 V CA -0.777 61.569 62.300 0.076 0.000 0.885 112 V CB 2.234 34.056 31.823 -0.002 0.000 0.999 112 V HN 0.701 nan 8.190 nan 0.000 0.424 113 L N 6.307 127.653 121.223 0.205 0.000 2.319 113 L HA 0.580 4.921 4.340 0.001 0.000 0.280 113 L C -0.397 176.655 176.870 0.303 0.000 1.099 113 L CA 0.500 55.535 54.840 0.325 0.000 0.828 113 L CB 1.265 43.591 42.059 0.444 0.000 1.150 113 L HN 0.469 nan 8.230 nan 0.000 0.442 114 V N 4.777 124.806 119.914 0.191 0.000 2.444 114 V HA 0.571 4.692 4.120 0.001 0.000 0.294 114 V C 0.541 176.460 176.094 -0.291 0.000 1.022 114 V CA -0.485 61.772 62.300 -0.071 0.000 0.850 114 V CB 1.430 33.147 31.823 -0.177 0.000 0.992 114 V HN 0.891 nan 8.190 nan 0.000 0.426 115 G N 3.101 111.647 108.800 -0.423 0.000 2.475 115 G HA2 0.372 4.333 3.960 0.001 0.000 0.322 115 G HA3 0.372 4.333 3.960 0.001 0.000 0.322 115 G C -0.305 174.279 174.900 -0.527 0.000 1.044 115 G CA -0.297 44.250 45.100 -0.923 0.000 1.047 115 G HN 0.633 nan 8.290 nan 0.000 0.436 116 N N 1.259 119.673 118.700 -0.478 0.000 2.447 116 N HA 0.290 5.031 4.740 0.001 0.000 0.271 116 N C 0.716 176.118 175.510 -0.179 0.000 1.226 116 N CA -0.500 52.394 53.050 -0.260 0.000 0.980 116 N CB 0.465 38.840 38.487 -0.187 0.000 1.206 116 N HN 0.470 nan 8.380 nan 0.000 0.558 117 K N -0.674 119.651 120.400 -0.126 0.000 3.192 117 K HA -0.180 4.140 4.320 0.001 0.000 0.278 117 K C 0.729 177.272 176.600 -0.095 0.000 1.164 117 K CA 0.765 56.996 56.287 -0.093 0.000 0.816 117 K CB -2.688 29.779 32.500 -0.056 0.000 1.256 117 K HN 0.687 nan 8.250 nan 0.000 0.497 118 C N -0.651 118.581 119.300 -0.114 0.000 2.511 118 C HA -0.020 4.441 4.460 0.001 0.000 0.277 118 C C 1.961 176.899 174.990 -0.087 0.000 1.451 118 C CA 0.593 59.552 59.018 -0.097 0.000 1.735 118 C CB -0.577 27.096 27.740 -0.112 0.000 1.704 118 C HN 0.583 nan 8.230 nan 0.000 0.571 119 D N 1.066 121.405 120.400 -0.101 0.000 2.317 119 D HA -0.015 4.625 4.640 0.001 0.000 0.211 119 D C 0.704 176.961 176.300 -0.072 0.000 0.966 119 D CA 0.302 54.243 54.000 -0.098 0.000 0.876 119 D CB -0.205 40.513 40.800 -0.137 0.000 0.927 119 D HN 0.541 nan 8.370 nan 0.000 0.519 120 L N 1.239 122.426 121.223 -0.060 0.000 2.349 120 L HA 0.399 4.740 4.340 0.001 0.000 0.275 120 L C 0.887 177.740 176.870 -0.029 0.000 1.115 120 L CA -0.791 54.026 54.840 -0.039 0.000 0.820 120 L CB 1.317 43.359 42.059 -0.028 0.000 1.135 120 L HN -0.030 nan 8.230 nan 0.000 0.445 121 A N 3.169 125.976 122.820 -0.022 0.000 2.296 121 A HA 0.578 4.898 4.320 0.001 0.000 0.264 121 A C 0.922 178.500 177.584 -0.009 0.000 1.097 121 A CA 0.229 52.257 52.037 -0.016 0.000 0.811 121 A CB 0.298 19.290 19.000 -0.014 0.000 1.072 121 A HN 1.337 nan 8.150 nan 0.000 0.495 122 A N 0.241 123.056 122.820 -0.008 0.000 2.610 122 A HA -0.140 4.181 4.320 0.001 0.000 0.299 122 A C 0.664 178.248 177.584 0.000 0.000 1.487 122 A CA 1.186 53.221 52.037 -0.003 0.000 0.743 122 A CB -2.065 16.934 19.000 -0.001 0.000 1.070 122 A HN 1.611 nan 8.150 nan 0.000 0.439 123 R N -0.523 119.977 120.500 -0.000 0.000 2.697 123 R HA 0.304 4.645 4.340 0.001 0.000 0.265 123 R C 0.854 177.157 176.300 0.006 0.000 1.009 123 R CA 0.748 56.852 56.100 0.007 0.000 1.099 123 R CB -0.106 30.198 30.300 0.008 0.000 0.965 123 R HN 0.923 nan 8.270 nan 0.000 0.428 124 T N -1.861 112.702 114.554 0.015 0.000 2.985 124 T HA 0.169 4.520 4.350 0.001 0.000 0.254 124 T C 0.420 175.111 174.700 -0.016 0.000 1.021 124 T CA -0.381 61.723 62.100 0.007 0.000 0.957 124 T CB 0.466 69.347 68.868 0.021 0.000 1.047 124 T HN 0.295 nan 8.240 nan 0.000 0.511 125 V N 2.475 122.377 119.914 -0.020 0.000 2.384 125 V HA 0.385 4.506 4.120 0.001 0.000 0.287 125 V C -0.211 175.815 176.094 -0.112 0.000 1.020 125 V CA -1.167 61.059 62.300 -0.124 0.000 0.850 125 V CB 1.469 33.202 31.823 -0.150 0.000 0.987 125 V HN 0.393 nan 8.190 nan 0.000 0.436 126 E N 2.195 122.297 120.200 -0.164 0.000 2.354 126 E HA 0.136 4.487 4.350 0.001 0.000 0.269 126 E C 1.006 177.531 176.600 -0.124 0.000 1.036 126 E CA -0.011 56.323 56.400 -0.111 0.000 0.876 126 E CB 1.123 30.763 29.700 -0.099 0.000 1.009 126 E HN 0.661 nan 8.360 nan 0.000 0.416 127 S N 3.055 118.744 115.700 -0.018 0.000 2.374 127 S HA -0.253 4.217 4.470 0.001 0.000 0.227 127 S C 1.935 176.494 174.600 -0.069 0.000 1.037 127 S CA 2.052 60.290 58.200 0.063 0.000 1.024 127 S CB -0.107 63.177 63.200 0.140 0.000 0.861 127 S HN 0.626 nan 8.310 nan 0.000 0.456 128 R N 0.436 120.893 120.500 -0.072 0.000 2.115 128 R HA -0.039 4.302 4.340 0.001 0.000 0.230 128 R C 2.265 178.478 176.300 -0.147 0.000 1.111 128 R CA 1.649 57.698 56.100 -0.084 0.000 0.976 128 R CB -0.584 29.687 30.300 -0.049 0.000 0.870 128 R HN 0.466 nan 8.270 nan 0.000 0.445 129 Q N 0.662 120.341 119.800 -0.202 0.000 2.061 129 Q HA -0.142 4.199 4.340 0.001 0.000 0.204 129 Q C 2.361 178.210 176.000 -0.251 0.000 0.984 129 Q CA 2.049 57.714 55.803 -0.230 0.000 0.846 129 Q CB -0.213 28.291 28.738 -0.389 0.000 0.902 129 Q HN 0.579 nan 8.270 nan 0.000 0.421 130 A N 0.787 123.306 122.820 -0.501 0.000 1.930 130 A HA -0.236 4.085 4.320 0.001 0.000 0.217 130 A C 1.955 179.188 177.584 -0.585 0.000 1.175 130 A CA 1.372 53.076 52.037 -0.555 0.000 0.627 130 A CB -0.424 18.021 19.000 -0.924 0.000 0.815 130 A HN 0.351 nan 8.150 nan 0.000 0.443 131 Q N -0.229 119.280 119.800 -0.484 0.000 2.061 131 Q HA -0.212 4.129 4.340 0.001 0.000 0.204 131 Q C 1.567 177.485 176.000 -0.137 0.000 0.984 131 Q CA 1.636 57.317 55.803 -0.204 0.000 0.846 131 Q CB -0.280 28.424 28.738 -0.057 0.000 0.902 131 Q HN 0.586 nan 8.270 nan 0.000 0.421 132 D N 0.503 120.823 120.400 -0.133 0.000 2.123 132 D HA -0.163 4.478 4.640 0.001 0.000 0.196 132 D C 1.796 177.991 176.300 -0.175 0.000 0.992 132 D CA 0.791 54.723 54.000 -0.112 0.000 0.833 132 D CB -0.237 40.515 40.800 -0.081 0.000 0.954 132 D HN 0.087 nan 8.370 nan 0.000 0.455 133 L N 0.877 121.964 121.223 -0.226 0.000 1.994 133 L HA -0.087 4.254 4.340 0.001 0.000 0.208 133 L C 2.168 178.701 176.870 -0.561 0.000 1.071 133 L CA 1.921 56.485 54.840 -0.460 0.000 0.745 133 L CB -0.885 40.883 42.059 -0.486 0.000 0.892 133 L HN 0.000 nan 8.230 nan 0.000 0.431 134 A N -0.407 122.240 122.820 -0.289 0.000 1.917 134 A HA -0.307 4.014 4.320 0.001 0.000 0.219 134 A C 2.544 180.099 177.584 -0.047 0.000 1.182 134 A CA 2.113 54.096 52.037 -0.090 0.000 0.633 134 A CB -0.755 18.282 19.000 0.062 0.000 0.819 134 A HN 0.533 nan 8.150 nan 0.000 0.448 135 R N 0.223 120.682 120.500 -0.069 0.000 2.091 135 R HA -0.157 4.184 4.340 0.001 0.000 0.238 135 R C 2.463 178.748 176.300 -0.025 0.000 1.136 135 R CA 2.102 58.187 56.100 -0.025 0.000 0.959 135 R CB -0.350 29.933 30.300 -0.028 0.000 0.856 135 R HN 0.660 nan 8.270 nan 0.000 0.437 136 S N -0.720 114.919 115.700 -0.103 0.000 2.442 136 S HA -0.130 4.341 4.470 0.001 0.000 0.236 136 S C 1.456 176.105 174.600 0.083 0.000 1.007 136 S CA 0.705 58.866 58.200 -0.065 0.000 0.965 136 S CB -0.256 62.853 63.200 -0.151 0.000 0.773 136 S HN 0.413 nan 8.310 nan 0.000 0.504 137 Y N 1.628 121.918 120.300 -0.016 0.000 2.510 137 Y HA 0.394 4.945 4.550 0.002 0.000 0.273 137 Y C 2.058 177.968 175.900 0.016 0.000 1.119 137 Y CA -0.856 57.240 58.100 -0.007 0.000 1.286 137 Y CB -0.805 37.645 38.460 -0.016 0.000 1.061 137 Y HN 0.421 nan 8.280 nan 0.000 0.542 138 G N 1.508 110.411 108.800 0.171 0.000 2.198 138 G HA2 -0.262 3.699 3.960 0.001 0.000 0.257 138 G HA3 -0.262 3.699 3.960 0.001 0.000 0.257 138 G C 0.113 175.089 174.900 0.127 0.000 1.042 138 G CA 0.473 45.646 45.100 0.120 0.000 0.791 138 G HN 0.488 nan 8.290 nan 0.000 0.502 139 I N -3.383 117.276 120.570 0.149 0.000 2.934 139 I HA 0.841 5.012 4.170 0.001 0.000 0.306 139 I C -2.563 173.638 176.117 0.140 0.000 1.110 139 I CA -3.355 58.032 61.300 0.146 0.000 1.019 139 I CB 1.992 40.098 38.000 0.177 0.000 1.227 139 I HN -0.123 nan 8.210 nan 0.000 0.434 140 P HA 0.141 nan 4.420 nan 0.000 0.271 140 P C -1.722 175.694 177.300 0.193 0.000 1.218 140 P CA 0.301 63.475 63.100 0.123 0.000 0.780 140 P CB 0.169 31.913 31.700 0.073 0.000 0.901 141 Y N 3.160 123.490 120.300 0.050 0.000 2.352 141 Y HA 0.656 5.206 4.550 0.001 0.000 0.339 141 Y C -0.968 174.946 175.900 0.023 0.000 0.992 141 Y CA -0.933 57.202 58.100 0.059 0.000 1.100 141 Y CB 0.836 39.344 38.460 0.081 0.000 1.192 141 Y HN 0.210 nan 8.280 nan 0.000 0.458 142 I N 5.402 125.645 120.570 -0.545 0.000 2.619 142 I HA 0.300 4.470 4.170 0.001 0.000 0.292 142 I C -0.917 174.761 176.117 -0.731 0.000 1.100 142 I CA -0.840 60.124 61.300 -0.561 0.000 1.043 142 I CB 2.309 40.145 38.000 -0.273 0.000 1.239 142 I HN 0.553 nan 8.210 nan 0.000 0.420 143 E N 3.781 123.610 120.200 -0.618 0.000 2.266 143 E HA 0.525 4.875 4.350 0.001 0.000 0.277 143 E C -0.602 175.832 176.600 -0.277 0.000 1.018 143 E CA -0.444 55.705 56.400 -0.418 0.000 0.840 143 E CB 1.771 31.297 29.700 -0.289 0.000 1.082 143 E HN 0.666 nan 8.360 nan 0.000 0.395 144 T N -1.204 113.205 114.554 -0.242 0.000 2.896 144 T HA 0.519 4.870 4.350 0.001 0.000 0.297 144 T C -0.602 174.001 174.700 -0.162 0.000 1.108 144 T CA -0.959 61.028 62.100 -0.189 0.000 1.004 144 T CB 1.807 70.564 68.868 -0.185 0.000 1.159 144 T HN 0.231 nan 8.240 nan 0.000 0.499 145 S N -0.082 115.532 115.700 -0.144 0.000 2.779 145 S HA 0.591 5.062 4.470 0.001 0.000 0.293 145 S C 1.243 175.757 174.600 -0.144 0.000 1.150 145 S CA -0.163 57.946 58.200 -0.151 0.000 1.057 145 S CB 0.669 63.766 63.200 -0.171 0.000 1.021 145 S HN 1.180 nan 8.310 nan 0.000 0.485 146 A N 4.954 127.714 122.820 -0.100 0.000 2.024 146 A HA -0.084 4.237 4.320 0.001 0.000 0.220 146 A C 1.994 179.450 177.584 -0.214 0.000 1.164 146 A CA 1.810 53.827 52.037 -0.033 0.000 0.643 146 A CB -0.435 18.651 19.000 0.144 0.000 0.806 146 A HN 0.824 nan 8.150 nan 0.000 0.451 147 K N -0.660 119.370 120.400 -0.616 0.000 2.062 147 K HA -0.107 4.214 4.320 0.001 0.000 0.205 147 K C 1.835 178.120 176.600 -0.524 0.000 1.051 147 K CA 1.769 57.350 56.287 -1.177 0.000 0.941 147 K CB -0.125 31.690 32.500 -1.142 0.000 0.719 147 K HN 0.598 nan 8.250 nan 0.000 0.440 148 T N -2.830 111.532 114.554 -0.320 0.000 3.069 148 T HA 0.244 4.595 4.350 0.001 0.000 0.252 148 T C 0.578 175.197 174.700 -0.135 0.000 1.053 148 T CA -0.244 61.739 62.100 -0.194 0.000 0.964 148 T CB 0.118 68.891 68.868 -0.158 0.000 1.005 148 T HN 0.304 nan 8.240 nan 0.000 0.532 149 R N -0.614 119.808 120.500 -0.132 0.000 3.922 149 R HA -0.163 4.178 4.340 0.001 0.000 0.447 149 R C 0.099 176.340 176.300 -0.099 0.000 1.035 149 R CA 0.983 57.025 56.100 -0.096 0.000 1.289 149 R CB -1.870 28.385 30.300 -0.075 0.000 1.906 149 R HN 0.568 nan 8.270 nan 0.000 0.540 150 Q N 1.102 120.837 119.800 -0.109 0.000 2.320 150 Q HA 0.114 4.455 4.340 0.001 0.000 0.311 150 Q C 1.294 177.223 176.000 -0.117 0.000 1.083 150 Q CA 1.867 57.606 55.803 -0.107 0.000 1.001 150 Q CB 0.251 28.922 28.738 -0.110 0.000 1.074 150 Q HN 0.394 nan 8.270 nan 0.000 0.379 151 G N 2.478 111.208 108.800 -0.116 0.000 2.196 151 G HA2 -0.329 3.632 3.960 0.001 0.000 0.268 151 G HA3 -0.329 3.632 3.960 0.001 0.000 0.268 151 G C 0.706 175.527 174.900 -0.132 0.000 0.975 151 G CA 0.473 45.494 45.100 -0.132 0.000 0.648 151 G HN 0.597 nan 8.290 nan 0.000 0.538 152 V N 0.285 120.134 119.914 -0.108 0.000 2.270 152 V HA -0.133 3.988 4.120 0.001 0.000 0.245 152 V C 2.566 178.625 176.094 -0.057 0.000 1.043 152 V CA 2.764 65.033 62.300 -0.051 0.000 1.014 152 V CB -0.555 31.257 31.823 -0.017 0.000 0.645 152 V HN 0.591 nan 8.190 nan 0.000 0.447 153 E N -0.117 119.959 120.200 -0.206 0.000 2.085 153 E HA -0.285 4.066 4.350 0.001 0.000 0.194 153 E C 2.014 178.310 176.600 -0.507 0.000 0.994 153 E CA 1.522 57.602 56.400 -0.533 0.000 0.801 153 E CB -0.234 29.129 29.700 -0.562 0.000 0.743 153 E HN 0.584 nan 8.360 nan 0.000 0.453 154 D N 0.389 120.641 120.400 -0.247 0.000 2.123 154 D HA -0.147 4.494 4.640 0.001 0.000 0.196 154 D C 1.870 178.104 176.300 -0.110 0.000 0.992 154 D CA 1.527 55.446 54.000 -0.136 0.000 0.833 154 D CB -0.091 40.648 40.800 -0.102 0.000 0.954 154 D HN 0.148 nan 8.370 nan 0.000 0.455 155 A N -0.618 122.113 122.820 -0.149 0.000 1.858 155 A HA -0.112 4.209 4.320 0.001 0.000 0.216 155 A C 2.239 179.710 177.584 -0.188 0.000 1.190 155 A CA 1.196 53.114 52.037 -0.199 0.000 0.617 155 A CB -1.164 17.654 19.000 -0.303 0.000 0.827 155 A HN 0.299 nan 8.150 nan 0.000 0.443 156 F N -1.487 118.385 119.950 -0.130 0.000 2.146 156 F HA -0.129 4.399 4.527 0.001 0.000 0.298 156 F C 2.269 178.129 175.800 0.101 0.000 1.096 156 F CA 1.304 59.276 58.000 -0.047 0.000 1.275 156 F CB -0.494 38.460 39.000 -0.076 0.000 1.008 156 F HN 0.266 nan 8.300 nan 0.000 0.480 157 Y N -0.171 120.180 120.300 0.086 0.000 2.314 157 Y HA -0.120 4.431 4.550 0.001 0.000 0.293 157 Y C 2.635 178.508 175.900 -0.045 0.000 1.129 157 Y CA 0.879 58.973 58.100 -0.010 0.000 1.201 157 Y CB -1.885 36.566 38.460 -0.016 0.000 0.999 157 Y HN -0.004 nan 8.280 nan 0.000 0.541 158 T N 0.926 115.550 114.554 0.117 0.000 2.720 158 T HA -0.180 4.171 4.350 0.001 0.000 0.268 158 T C 2.093 176.807 174.700 0.022 0.000 1.037 158 T CA 1.380 63.507 62.100 0.044 0.000 1.144 158 T CB -0.653 68.219 68.868 0.007 0.000 0.864 158 T HN 0.168 nan 8.240 nan 0.000 0.444 159 L N 1.339 122.569 121.223 0.012 0.000 2.017 159 L HA -0.035 4.306 4.340 0.001 0.000 0.208 159 L C 2.455 179.309 176.870 -0.027 0.000 1.073 159 L CA 1.464 56.303 54.840 -0.001 0.000 0.745 159 L CB -0.824 41.222 42.059 -0.021 0.000 0.894 159 L HN 0.074 nan 8.230 nan 0.000 0.432 160 V N 0.027 119.900 119.914 -0.069 0.000 2.282 160 V HA -0.346 3.775 4.120 0.001 0.000 0.249 160 V C 2.740 178.672 176.094 -0.270 0.000 1.057 160 V CA 2.261 64.369 62.300 -0.320 0.000 1.032 160 V CB -0.708 30.824 31.823 -0.485 0.000 0.645 160 V HN 0.474 nan 8.190 nan 0.000 0.447 161 R N -0.396 120.027 120.500 -0.127 0.000 2.081 161 R HA -0.146 4.194 4.340 0.001 0.000 0.235 161 R C 2.340 178.647 176.300 0.012 0.000 1.131 161 R CA 1.359 57.428 56.100 -0.051 0.000 0.960 161 R CB -0.324 29.969 30.300 -0.012 0.000 0.856 161 R HN 0.526 nan 8.270 nan 0.000 0.436 162 E N 0.686 120.900 120.200 0.023 0.000 2.110 162 E HA -0.175 4.175 4.350 0.001 0.000 0.193 162 E C 2.044 178.697 176.600 0.088 0.000 0.988 162 E CA 1.124 57.562 56.400 0.063 0.000 0.804 162 E CB -0.109 29.623 29.700 0.054 0.000 0.745 162 E HN 0.411 nan 8.360 nan 0.000 0.458 163 I N 0.502 121.113 120.570 0.069 0.000 2.193 163 I HA -0.211 3.960 4.170 0.001 0.000 0.240 163 I C 2.821 179.070 176.117 0.220 0.000 1.084 163 I CA 0.843 62.221 61.300 0.129 0.000 1.365 163 I CB -0.300 37.821 38.000 0.200 0.000 1.064 163 I HN -0.005 nan 8.210 nan 0.000 0.410 164 R N 0.828 121.465 120.500 0.228 0.000 2.103 164 R HA -0.210 4.131 4.340 0.001 0.000 0.242 164 R C 1.967 178.364 176.300 0.161 0.000 1.142 164 R CA 1.527 57.772 56.100 0.241 0.000 0.960 164 R CB -0.022 30.377 30.300 0.166 0.000 0.858 164 R HN 0.354 nan 8.270 nan 0.000 0.439 165 Q N -0.423 119.457 119.800 0.132 0.000 2.403 165 Q HA -0.008 4.333 4.340 0.001 0.000 0.203 165 Q C 0.361 176.443 176.000 0.137 0.000 0.932 165 Q CA 0.289 56.158 55.803 0.110 0.000 0.945 165 Q CB -0.014 28.772 28.738 0.081 0.000 1.045 165 Q HN 0.496 nan 8.270 nan 0.000 0.511 166 H N 0.000 119.110 119.070 0.066 0.000 2.539 166 H HA 0.000 4.557 4.556 0.001 0.000 0.296 166 H CA 0.000 56.085 56.048 0.061 0.000 1.023 166 H CB 0.000 29.806 29.762 0.073 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496