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 1lf0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTGG 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 0.000 176.262 176.300 -0.064 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 T N 1.549 116.054 114.554 -0.082 0.000 2.870 2 T HA 0.249 4.599 4.350 0.000 0.000 0.300 2 T C -0.548 174.006 174.700 -0.244 0.000 0.989 2 T CA 0.014 61.998 62.100 -0.194 0.000 1.139 2 T CB 0.456 69.192 68.868 -0.220 0.000 0.920 2 T HN 0.559 nan 8.240 nan 0.000 0.537 3 E N 2.184 122.190 120.200 -0.323 0.000 2.171 3 E HA 0.339 4.689 4.350 0.000 0.000 0.271 3 E C -1.477 174.896 176.600 -0.379 0.000 0.916 3 E CA -0.755 55.506 56.400 -0.231 0.000 0.774 3 E CB 0.876 30.504 29.700 -0.121 0.000 1.128 3 E HN 0.611 nan 8.360 nan 0.000 0.403 4 Y N 2.787 123.077 120.300 -0.017 0.000 2.328 4 Y HA 0.295 4.845 4.550 0.000 0.000 0.333 4 Y C -0.159 175.726 175.900 -0.025 0.000 0.958 4 Y CA -0.885 57.203 58.100 -0.020 0.000 1.167 4 Y CB 1.560 40.012 38.460 -0.012 0.000 1.151 4 Y HN 0.229 nan 8.280 nan 0.000 0.470 5 K N 5.635 126.076 120.400 0.069 0.000 2.263 5 K HA 0.429 4.749 4.320 0.000 0.000 0.282 5 K C -0.969 175.601 176.600 -0.050 0.000 1.089 5 K CA -0.151 56.139 56.287 0.004 0.000 0.907 5 K CB 0.590 33.071 32.500 -0.032 0.000 1.148 5 K HN 0.560 nan 8.250 nan 0.000 0.470 6 L N 2.758 123.966 121.223 -0.025 0.000 2.331 6 L HA 0.593 4.933 4.340 0.000 0.000 0.275 6 L C -0.296 176.498 176.870 -0.127 0.000 1.022 6 L CA -1.336 53.457 54.840 -0.078 0.000 0.812 6 L CB 1.631 43.740 42.059 0.083 0.000 1.257 6 L HN 0.190 nan 8.230 nan 0.000 0.435 7 V N 2.514 122.266 119.914 -0.270 0.000 2.638 7 V HA 0.410 4.530 4.120 0.000 0.000 0.306 7 V C -0.274 175.815 176.094 -0.007 0.000 1.052 7 V CA -0.663 61.542 62.300 -0.158 0.000 0.885 7 V CB 2.456 34.101 31.823 -0.296 0.000 0.999 7 V HN 0.435 nan 8.190 nan 0.000 0.424 8 V N 5.486 125.440 119.914 0.066 0.000 2.370 8 V HA 0.699 4.819 4.120 0.000 0.000 0.283 8 V C -0.052 176.080 176.094 0.063 0.000 1.023 8 V CA -0.435 61.898 62.300 0.054 0.000 0.857 8 V CB 1.563 33.421 31.823 0.059 0.000 0.985 8 V HN 0.783 nan 8.190 nan 0.000 0.443 9 V N 1.910 121.843 119.914 0.031 0.000 3.102 9 V HA 1.167 5.287 4.120 0.000 0.000 0.312 9 V C 0.000 175.896 176.094 -0.330 0.000 1.135 9 V CA -0.087 62.173 62.300 -0.067 0.000 1.022 9 V CB 1.695 33.559 31.823 0.068 0.000 1.056 9 V HN 1.500 nan 8.190 nan 0.000 0.436 10 G N -0.068 108.262 108.800 -0.783 0.000 2.353 10 G HA2 0.614 4.574 3.960 0.000 0.000 0.308 10 G HA3 0.614 4.574 3.960 0.000 0.000 0.308 10 G C -0.381 174.177 174.900 -0.571 0.000 1.418 10 G CA -0.085 44.455 45.100 -0.934 0.000 0.966 10 G HN 2.052 nan 8.290 nan 0.000 0.638 11 A N -0.503 122.191 122.820 -0.210 0.000 2.492 11 A HA 0.632 4.952 4.320 0.000 0.000 0.236 11 A C 1.399 179.035 177.584 0.086 0.000 1.078 11 A CA 1.021 53.127 52.037 0.113 0.000 0.773 11 A CB -0.036 19.080 19.000 0.194 0.000 1.023 11 A HN 2.393 nan 8.150 nan 0.000 0.504 12 G N -0.695 108.194 108.800 0.148 0.000 2.353 12 G HA2 0.507 4.467 3.960 0.000 0.000 0.239 12 G HA3 0.507 4.467 3.960 0.000 0.000 0.239 12 G C 1.240 176.221 174.900 0.135 0.000 1.295 12 G CA 0.464 45.663 45.100 0.165 0.000 0.884 12 G HN 2.357 nan 8.290 nan 0.000 0.537 13 G N 0.072 108.900 108.800 0.045 0.000 2.179 13 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 13 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 13 G C 1.288 176.072 174.900 -0.194 0.000 0.977 13 G CA 0.920 45.863 45.100 -0.261 0.000 0.641 13 G HN 2.000 nan 8.290 nan 0.000 0.533 14 V N -2.100 117.766 119.914 -0.080 0.000 3.141 14 V HA 0.500 4.620 4.120 0.000 0.000 0.265 14 V C 1.902 177.944 176.094 -0.086 0.000 1.126 14 V CA 1.713 63.979 62.300 -0.057 0.000 1.141 14 V CB -0.278 31.537 31.823 -0.013 0.000 0.743 14 V HN 2.291 nan 8.190 nan 0.000 0.492 15 G N 0.133 108.869 108.800 -0.106 0.000 2.141 15 G HA2 -0.202 3.758 3.960 0.000 0.000 0.164 15 G HA3 -0.202 3.758 3.960 0.000 0.000 0.164 15 G C 0.514 175.384 174.900 -0.050 0.000 1.009 15 G CA 0.258 45.312 45.100 -0.077 0.000 0.677 15 G HN 0.488 nan 8.290 nan 0.000 0.508 16 K N 0.485 120.857 120.400 -0.047 0.000 2.026 16 K HA -0.036 4.284 4.320 0.000 0.000 0.208 16 K C 2.581 179.182 176.600 0.002 0.000 1.048 16 K CA 1.737 58.013 56.287 -0.019 0.000 0.929 16 K CB -0.213 32.280 32.500 -0.012 0.000 0.713 16 K HN 0.310 nan 8.250 nan 0.000 0.439 17 S N 0.913 116.608 115.700 -0.008 0.000 2.368 17 S HA -0.092 4.378 4.470 0.000 0.000 0.224 17 S C 2.174 176.730 174.600 -0.074 0.000 1.029 17 S CA 1.067 59.256 58.200 -0.018 0.000 0.988 17 S CB -0.195 63.014 63.200 0.015 0.000 0.838 17 S HN 0.425 nan 8.310 nan 0.000 0.462 18 A N 1.474 124.255 122.820 -0.064 0.000 1.933 18 A HA -0.022 4.298 4.320 0.000 0.000 0.218 18 A C 2.108 179.682 177.584 -0.018 0.000 1.175 18 A CA 1.134 53.139 52.037 -0.054 0.000 0.628 18 A CB -0.706 18.311 19.000 0.027 0.000 0.814 18 A HN 0.441 nan 8.150 nan 0.000 0.444 19 L N -0.950 120.280 121.223 0.012 0.000 2.027 19 L HA -0.154 4.186 4.340 0.000 0.000 0.206 19 L C 2.840 179.742 176.870 0.053 0.000 1.074 19 L CA 1.825 56.709 54.840 0.073 0.000 0.745 19 L CB -0.834 41.291 42.059 0.110 0.000 0.898 19 L HN 0.346 nan 8.230 nan 0.000 0.433 20 T N 0.066 114.616 114.554 -0.007 0.000 2.746 20 T HA -0.145 4.205 4.350 0.000 0.000 0.267 20 T C 1.885 176.291 174.700 -0.489 0.000 1.039 20 T CA 1.363 63.308 62.100 -0.258 0.000 1.142 20 T CB -0.204 68.496 68.868 -0.280 0.000 0.866 20 T HN 0.184 nan 8.240 nan 0.000 0.444 21 I N 0.852 121.164 120.570 -0.430 0.000 2.315 21 I HA -0.160 4.010 4.170 0.000 0.000 0.248 21 I C 2.779 178.666 176.117 -0.383 0.000 1.117 21 I CA 0.994 62.020 61.300 -0.456 0.000 1.404 21 I CB -0.293 37.474 38.000 -0.388 0.000 1.071 21 I HN 0.168 nan 8.210 nan 0.000 0.419 22 Q N 1.201 120.842 119.800 -0.265 0.000 2.050 22 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 22 Q C 2.084 177.967 176.000 -0.195 0.000 0.980 22 Q CA 1.801 57.495 55.803 -0.180 0.000 0.840 22 Q CB -0.459 28.236 28.738 -0.073 0.000 0.898 22 Q HN 0.439 nan 8.270 nan 0.000 0.424 23 L N -0.410 120.656 121.223 -0.262 0.000 1.989 23 L HA -0.147 4.193 4.340 0.000 0.000 0.211 23 L C 1.912 178.615 176.870 -0.278 0.000 1.071 23 L CA 1.651 56.290 54.840 -0.334 0.000 0.749 23 L CB -0.425 41.226 42.059 -0.680 0.000 0.890 23 L HN 0.307 nan 8.230 nan 0.000 0.431 24 I N -1.033 119.350 120.570 -0.311 0.000 2.480 24 I HA -0.129 4.041 4.170 0.000 0.000 0.251 24 I C 1.984 178.044 176.117 -0.096 0.000 1.124 24 I CA 1.192 62.371 61.300 -0.202 0.000 1.444 24 I CB -1.078 36.781 38.000 -0.235 0.000 1.098 24 I HN 0.479 nan 8.210 nan 0.000 0.428 25 Q N 0.006 119.744 119.800 -0.103 0.000 2.217 25 Q HA 0.146 4.486 4.340 0.000 0.000 0.217 25 Q C -0.414 175.647 176.000 0.101 0.000 0.844 25 Q CA -0.125 55.700 55.803 0.037 0.000 0.957 25 Q CB 0.414 29.232 28.738 0.133 0.000 1.127 25 Q HN 0.415 nan 8.270 nan 0.000 0.503 26 N N 1.171 119.859 118.700 -0.019 0.000 2.735 26 N HA -0.211 4.529 4.740 0.000 0.000 0.248 26 N C -0.966 174.612 175.510 0.112 0.000 1.083 26 N CA 1.305 54.366 53.050 0.018 0.000 0.703 26 N CB -1.577 36.928 38.487 0.030 0.000 1.005 26 N HN 0.633 nan 8.380 nan 0.000 0.550 27 H N -3.684 115.393 119.070 0.013 0.000 3.008 27 H HA 0.631 5.187 4.556 0.000 0.000 0.354 27 H C -1.482 173.914 175.328 0.112 0.000 1.252 27 H CA -1.291 54.788 56.048 0.052 0.000 1.117 27 H CB 0.695 30.475 29.762 0.030 0.000 1.857 27 H HN -0.023 nan 8.280 nan 0.000 0.547 28 F N 2.485 122.451 119.950 0.026 0.000 2.404 28 F HA 0.486 5.013 4.527 0.000 0.000 0.354 28 F C -0.993 174.828 175.800 0.034 0.000 1.122 28 F CA -1.092 56.887 58.000 -0.035 0.000 1.080 28 F CB 1.084 40.075 39.000 -0.015 0.000 1.131 28 F HN 0.484 nan 8.300 nan 0.000 0.471 29 V N 7.643 127.205 119.914 -0.587 0.000 2.405 29 V HA 0.051 4.171 4.120 0.000 0.000 0.264 29 V C 0.212 175.702 176.094 -1.006 0.000 1.048 29 V CA 0.108 62.090 62.300 -0.529 0.000 0.966 29 V CB 0.754 32.400 31.823 -0.295 0.000 1.015 29 V HN 0.759 nan 8.190 nan 0.000 0.477 30 D N 2.069 122.079 120.400 -0.649 0.000 2.249 30 D HA -0.036 4.604 4.640 0.000 0.000 0.205 30 D C 1.128 177.305 176.300 -0.204 0.000 0.962 30 D CA 0.569 54.296 54.000 -0.455 0.000 0.860 30 D CB 0.325 41.051 40.800 -0.122 0.000 0.955 30 D HN 0.837 nan 8.370 nan 0.000 0.505 31 E N 0.114 120.235 120.200 -0.131 0.000 2.312 31 E HA 0.035 4.385 4.350 0.000 0.000 0.259 31 E C -0.809 175.822 176.600 0.051 0.000 1.122 31 E CA -0.724 55.668 56.400 -0.013 0.000 0.922 31 E CB 0.831 30.533 29.700 0.004 0.000 1.109 31 E HN 0.239 nan 8.360 nan 0.000 0.442 32 Y N 1.227 121.498 120.300 -0.047 0.000 2.464 32 Y HA 0.206 4.756 4.550 -0.000 0.000 0.326 32 Y C -1.226 174.664 175.900 -0.016 0.000 0.969 32 Y CA -1.111 56.971 58.100 -0.030 0.000 1.270 32 Y CB 1.016 39.469 38.460 -0.011 0.000 1.103 32 Y HN 0.499 nan 8.280 nan 0.000 0.491 33 D N 8.196 128.750 120.400 0.257 0.000 2.441 33 D HA 0.274 4.914 4.640 0.000 0.000 0.231 33 D C -2.371 174.015 176.300 0.144 0.000 1.073 33 D CA -1.314 52.746 54.000 0.100 0.000 0.850 33 D CB 1.803 42.640 40.800 0.063 0.000 1.062 33 D HN 0.431 nan 8.370 nan 0.000 0.524 34 P HA 0.063 nan 4.420 nan 0.000 0.265 34 P C -0.247 177.103 177.300 0.084 0.000 1.193 34 P CA 0.142 63.306 63.100 0.106 0.000 0.765 34 P CB 0.641 32.340 31.700 -0.002 0.000 0.823 35 T N 2.923 117.538 114.554 0.102 0.000 2.928 35 T HA 0.309 4.659 4.350 0.000 0.000 0.284 35 T C 1.194 175.927 174.700 0.054 0.000 1.008 35 T CA -0.470 61.672 62.100 0.071 0.000 1.057 35 T CB 0.863 69.780 68.868 0.081 0.000 1.018 35 T HN 0.129 nan 8.240 nan 0.000 0.493 36 I N 0.730 121.318 120.570 0.029 0.000 4.056 36 I HA 0.337 4.507 4.170 0.000 0.000 0.232 36 I C 0.194 176.313 176.117 0.003 0.000 1.031 36 I CA 0.380 61.692 61.300 0.020 0.000 1.571 36 I CB -0.552 37.450 38.000 0.004 0.000 1.470 36 I HN 0.590 nan 8.210 nan 0.000 0.463 37 E N 0.804 120.974 120.200 -0.049 0.000 2.287 37 E HA 0.356 4.706 4.350 0.000 0.000 0.274 37 E C -1.649 174.874 176.600 -0.128 0.000 0.896 37 E CA -0.345 55.992 56.400 -0.105 0.000 0.788 37 E CB 2.022 31.566 29.700 -0.261 0.000 1.244 37 E HN 0.106 nan 8.360 nan 0.000 0.408 38 D N 1.002 121.356 120.400 -0.076 0.000 2.457 38 D HA 0.532 5.172 4.640 0.000 0.000 0.240 38 D C -0.718 175.505 176.300 -0.128 0.000 1.041 38 D CA -0.607 53.317 54.000 -0.126 0.000 0.861 38 D CB 2.112 42.864 40.800 -0.080 0.000 1.394 38 D HN 0.164 nan 8.370 nan 0.000 0.473 39 S N 0.710 116.251 115.700 -0.265 0.000 2.532 39 S HA 0.664 5.134 4.470 0.000 0.000 0.301 39 S C -1.111 173.273 174.600 -0.359 0.000 1.083 39 S CA -0.615 57.480 58.200 -0.176 0.000 1.025 39 S CB 0.956 64.078 63.200 -0.130 0.000 1.056 39 S HN 0.274 nan 8.310 nan 0.000 0.494 40 Y N 0.637 120.915 120.300 -0.036 0.000 2.492 40 Y HA 0.607 5.157 4.550 0.000 0.000 0.346 40 Y C 0.204 176.083 175.900 -0.035 0.000 0.997 40 Y CA -0.955 57.122 58.100 -0.039 0.000 1.025 40 Y CB 1.719 40.147 38.460 -0.054 0.000 1.263 40 Y HN 0.445 nan 8.280 nan 0.000 0.454 41 R N 1.909 122.479 120.500 0.116 0.000 2.686 41 R HA 0.713 5.053 4.340 0.000 0.000 0.283 41 R C -1.518 174.812 176.300 0.050 0.000 0.978 41 R CA -1.262 54.874 56.100 0.061 0.000 0.897 41 R CB 2.956 33.273 30.300 0.028 0.000 1.192 41 R HN 0.631 nan 8.270 nan 0.000 0.457 42 K N 1.577 121.996 120.400 0.033 0.000 2.569 42 K HA 0.094 4.414 4.320 0.000 0.000 0.259 42 K C -1.748 174.865 176.600 0.022 0.000 0.932 42 K CA -0.573 55.727 56.287 0.022 0.000 0.833 42 K CB 2.502 35.007 32.500 0.008 0.000 1.340 42 K HN 0.586 nan 8.250 nan 0.000 0.429 43 Q N 3.307 123.118 119.800 0.018 0.000 2.267 43 Q HA 0.481 4.821 4.340 0.000 0.000 0.255 43 Q C -0.822 175.187 176.000 0.016 0.000 0.923 43 Q CA -0.618 55.196 55.803 0.018 0.000 0.925 43 Q CB 1.202 29.948 28.738 0.013 0.000 1.195 43 Q HN 0.467 nan 8.270 nan 0.000 0.417 44 V N 0.455 120.376 119.914 0.011 0.000 3.181 44 V HA 0.702 4.822 4.120 0.000 0.000 0.308 44 V C -1.010 175.067 176.094 -0.028 0.000 1.214 44 V CA -0.989 61.312 62.300 0.002 0.000 1.053 44 V CB 2.007 33.837 31.823 0.011 0.000 1.069 44 V HN 0.465 nan 8.190 nan 0.000 0.441 45 V N 2.543 122.431 119.914 -0.042 0.000 2.384 45 V HA 0.580 4.700 4.120 0.000 0.000 0.287 45 V C -0.336 175.668 176.094 -0.150 0.000 1.020 45 V CA -0.205 62.058 62.300 -0.061 0.000 0.850 45 V CB 1.145 32.953 31.823 -0.025 0.000 0.987 45 V HN 0.737 nan 8.190 nan 0.000 0.436 46 I N 3.864 124.312 120.570 -0.204 0.000 2.410 46 I HA 0.432 4.602 4.170 0.000 0.000 0.286 46 I C -0.261 175.752 176.117 -0.175 0.000 1.009 46 I CA -0.521 60.575 61.300 -0.341 0.000 1.111 46 I CB 1.749 39.418 38.000 -0.551 0.000 1.262 46 I HN 0.613 nan 8.210 nan 0.000 0.443 47 D N 5.465 125.794 120.400 -0.119 0.000 2.689 47 D HA -0.201 4.439 4.640 0.000 0.000 0.237 47 D C 1.138 177.417 176.300 -0.035 0.000 1.148 47 D CA 1.516 55.483 54.000 -0.056 0.000 0.656 47 D CB -0.908 39.860 40.800 -0.052 0.000 1.050 47 D HN 1.165 nan 8.370 nan 0.000 0.426 48 G N 0.093 108.874 108.800 -0.032 0.000 2.205 48 G HA2 -0.369 3.591 3.960 0.000 0.000 0.261 48 G HA3 -0.369 3.591 3.960 0.000 0.000 0.261 48 G C 0.117 175.009 174.900 -0.013 0.000 0.980 48 G CA 0.620 45.711 45.100 -0.016 0.000 0.632 48 G HN 0.613 nan 8.290 nan 0.000 0.533 49 E N 1.140 121.328 120.200 -0.019 0.000 2.134 49 E HA 0.513 4.863 4.350 0.000 0.000 0.278 49 E C -0.295 176.305 176.600 -0.001 0.000 0.959 49 E CA -0.341 56.060 56.400 0.001 0.000 0.783 49 E CB 0.585 30.301 29.700 0.027 0.000 1.095 49 E HN 0.076 nan 8.360 nan 0.000 0.399 50 T N 4.313 118.871 114.554 0.007 0.000 2.794 50 T HA 0.285 4.635 4.350 0.000 0.000 0.296 50 T C -0.242 174.474 174.700 0.027 0.000 0.949 50 T CA -0.343 61.762 62.100 0.007 0.000 1.101 50 T CB -0.315 68.555 68.868 0.004 0.000 0.905 50 T HN 0.604 nan 8.240 nan 0.000 0.516 51 C N 3.244 122.567 119.300 0.040 0.000 3.291 51 C HA 0.868 5.328 4.460 0.000 0.000 0.316 51 C C -1.087 173.945 174.990 0.070 0.000 1.391 51 C CA -1.394 57.672 59.018 0.079 0.000 1.394 51 C CB 0.433 28.312 27.740 0.233 0.000 1.744 51 C HN 0.738 nan 8.230 nan 0.000 0.461 52 L N 1.461 122.726 121.223 0.070 0.000 2.313 52 L HA 0.728 5.068 4.340 0.000 0.000 0.283 52 L C -0.745 176.184 176.870 0.099 0.000 1.013 52 L CA -0.655 54.219 54.840 0.056 0.000 0.816 52 L CB 1.021 43.090 42.059 0.017 0.000 1.236 52 L HN 0.776 nan 8.230 nan 0.000 0.419 53 L N 4.836 126.111 121.223 0.086 0.000 2.275 53 L HA 0.436 4.776 4.340 0.000 0.000 0.288 53 L C -0.386 176.525 176.870 0.067 0.000 1.046 53 L CA -0.353 54.547 54.840 0.100 0.000 0.805 53 L CB 1.341 43.438 42.059 0.064 0.000 1.193 53 L HN 0.612 nan 8.230 nan 0.000 0.426 54 D N 5.672 126.115 120.400 0.071 0.000 2.441 54 D HA 0.385 5.026 4.640 0.000 0.000 0.231 54 D C -0.819 175.517 176.300 0.060 0.000 1.073 54 D CA -0.366 53.665 54.000 0.052 0.000 0.850 54 D CB 1.234 42.051 40.800 0.029 0.000 1.062 54 D HN 0.349 nan 8.370 nan 0.000 0.524 55 I N 3.931 124.551 120.570 0.085 0.000 2.378 55 I HA 0.223 4.393 4.170 0.000 0.000 0.291 55 I C -0.302 175.890 176.117 0.125 0.000 0.992 55 I CA -1.055 60.309 61.300 0.107 0.000 1.154 55 I CB 2.033 40.098 38.000 0.109 0.000 1.315 55 I HN 0.253 nan 8.210 nan 0.000 0.448 56 L N 6.493 127.764 121.223 0.080 0.000 2.262 56 L HA 0.396 4.736 4.340 0.000 0.000 0.288 56 L C -0.496 176.431 176.870 0.096 0.000 1.035 56 L CA -0.004 54.873 54.840 0.063 0.000 0.820 56 L CB 0.892 42.964 42.059 0.022 0.000 1.204 56 L HN 0.449 nan 8.230 nan 0.000 0.424 57 D N 3.277 123.756 120.400 0.133 0.000 2.380 57 D HA 0.292 4.932 4.640 0.000 0.000 0.230 57 D C -0.259 176.093 176.300 0.086 0.000 1.154 57 D CA -0.084 53.998 54.000 0.136 0.000 0.859 57 D CB 0.831 41.768 40.800 0.228 0.000 1.045 57 D HN 0.642 nan 8.370 nan 0.000 0.495 58 T N 0.515 115.116 114.554 0.079 0.000 2.943 58 T HA 0.748 5.098 4.350 0.000 0.000 0.284 58 T C 0.703 175.448 174.700 0.076 0.000 1.015 58 T CA -0.899 61.247 62.100 0.076 0.000 1.042 58 T CB 1.624 70.557 68.868 0.108 0.000 1.055 58 T HN 0.239 nan 8.240 nan 0.000 0.500 59 G N -0.054 108.796 108.800 0.083 0.000 2.451 59 G HA2 0.566 4.526 3.960 0.000 0.000 0.303 59 G HA3 0.566 4.526 3.960 0.000 0.000 0.303 59 G C 0.492 175.463 174.900 0.118 0.000 1.166 59 G CA -0.627 44.529 45.100 0.094 0.000 0.884 59 G HN 1.041 nan 8.290 nan 0.000 0.514 60 G N -1.090 107.787 108.800 0.128 0.000 2.559 60 G HA2 0.428 4.388 3.960 0.000 0.000 0.235 60 G HA3 0.428 4.388 3.960 0.000 0.000 0.235 60 G C -0.142 174.875 174.900 0.195 0.000 1.266 60 G CA 0.036 45.241 45.100 0.175 0.000 0.847 60 G HN 0.707 nan 8.290 nan 0.000 0.583 61 Q N -0.301 119.656 119.800 0.262 0.000 2.284 61 Q HA 0.379 4.719 4.340 0.000 0.000 0.269 61 Q C -0.946 175.123 176.000 0.115 0.000 1.026 61 Q CA -0.600 55.302 55.803 0.164 0.000 0.831 61 Q CB 1.829 30.654 28.738 0.144 0.000 1.322 61 Q HN 0.471 nan 8.270 nan 0.000 0.419 62 E N 2.423 122.670 120.200 0.078 0.000 2.887 62 E HA 0.236 4.586 4.350 0.000 0.000 0.206 62 E C -1.292 175.333 176.600 0.043 0.000 0.983 62 E CA 0.244 56.673 56.400 0.048 0.000 1.141 62 E CB 0.712 30.448 29.700 0.060 0.000 1.061 62 E HN 0.483 nan 8.360 nan 0.000 0.468 63 E N -0.290 119.940 120.200 0.051 0.000 2.343 63 E HA 0.085 4.435 4.350 0.000 0.000 0.278 63 E C -1.254 175.399 176.600 0.088 0.000 0.910 63 E CA -0.991 55.451 56.400 0.071 0.000 0.757 63 E CB 0.938 30.675 29.700 0.062 0.000 1.218 63 E HN 0.117 nan 8.360 nan 0.000 0.435 64 Y N 1.529 121.831 120.300 0.002 0.000 2.702 64 Y HA 0.108 4.658 4.550 -0.000 0.000 0.336 64 Y C 0.028 175.939 175.900 0.018 0.000 1.235 64 Y CA 0.719 58.821 58.100 0.002 0.000 1.492 64 Y CB 0.611 39.069 38.460 -0.005 0.000 1.308 64 Y HN 0.278 nan 8.280 nan 0.000 0.589 65 S N 5.154 120.330 115.700 -0.874 0.000 2.673 65 S HA 0.580 5.050 4.470 0.000 0.000 0.256 65 S C 0.313 174.393 174.600 -0.866 0.000 1.141 65 S CA -0.226 57.579 58.200 -0.659 0.000 1.109 65 S CB 0.284 63.342 63.200 -0.235 0.000 1.101 65 S HN 1.065 nan 8.310 nan 0.000 0.471 66 A N 5.837 128.132 122.820 -0.875 0.000 1.940 66 A HA -0.049 4.271 4.320 0.000 0.000 0.219 66 A C 2.153 179.601 177.584 -0.227 0.000 1.176 66 A CA 1.296 53.088 52.037 -0.408 0.000 0.631 66 A CB -0.459 18.502 19.000 -0.065 0.000 0.814 66 A HN 0.750 nan 8.150 nan 0.000 0.446 67 M N -1.037 118.447 119.600 -0.193 0.000 2.117 67 M HA -0.116 4.364 4.480 0.000 0.000 0.262 67 M C 2.185 178.429 176.300 -0.093 0.000 1.065 67 M CA 1.835 57.029 55.300 -0.178 0.000 1.114 67 M CB -1.120 31.459 32.600 -0.036 0.000 1.361 67 M HN 0.509 nan 8.290 nan 0.000 0.408 68 R N 1.295 121.796 120.500 0.002 0.000 2.083 68 R HA -0.149 4.191 4.340 0.000 0.000 0.237 68 R C 1.485 177.833 176.300 0.079 0.000 1.137 68 R CA 2.045 58.213 56.100 0.114 0.000 0.951 68 R CB -0.835 29.492 30.300 0.044 0.000 0.851 68 R HN 0.254 nan 8.270 nan 0.000 0.434 69 D N 0.078 120.465 120.400 -0.021 0.000 2.123 69 D HA -0.157 4.484 4.640 0.000 0.000 0.196 69 D C 1.892 178.199 176.300 0.012 0.000 0.992 69 D CA 1.088 55.095 54.000 0.013 0.000 0.833 69 D CB -0.128 40.679 40.800 0.011 0.000 0.954 69 D HN 0.286 nan 8.370 nan 0.000 0.455 70 Q N -0.473 119.281 119.800 -0.077 0.000 2.079 70 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 70 Q C 2.173 178.120 176.000 -0.088 0.000 0.974 70 Q CA 0.902 56.628 55.803 -0.129 0.000 0.840 70 Q CB -0.535 28.044 28.738 -0.265 0.000 0.898 70 Q HN 0.488 nan 8.270 nan 0.000 0.430 71 Y N 0.187 120.507 120.300 0.034 0.000 2.293 71 Y HA -0.065 4.485 4.550 0.000 0.000 0.291 71 Y C 2.260 178.205 175.900 0.075 0.000 1.137 71 Y CA 0.874 58.999 58.100 0.043 0.000 1.202 71 Y CB -0.347 38.134 38.460 0.036 0.000 0.990 71 Y HN 0.081 nan 8.280 nan 0.000 0.537 72 M N -0.982 118.771 119.600 0.255 0.000 2.419 72 M HA -0.124 4.356 4.480 0.000 0.000 0.264 72 M C 1.988 178.456 176.300 0.279 0.000 1.082 72 M CA 1.089 56.566 55.300 0.296 0.000 1.119 72 M CB -0.183 32.605 32.600 0.314 0.000 1.398 72 M HN 0.089 nan 8.290 nan 0.000 0.453 73 R N 0.122 120.724 120.500 0.169 0.000 2.139 73 R HA -0.130 4.210 4.340 0.000 0.000 0.243 73 R C 2.063 178.441 176.300 0.129 0.000 1.145 73 R CA 1.931 58.110 56.100 0.131 0.000 0.976 73 R CB -0.646 29.694 30.300 0.066 0.000 0.866 73 R HN 0.480 nan 8.270 nan 0.000 0.449 74 T N -2.594 112.027 114.554 0.111 0.000 3.129 74 T HA 0.125 4.475 4.350 0.000 0.000 0.251 74 T C 0.999 175.721 174.700 0.037 0.000 1.117 74 T CA 0.055 62.196 62.100 0.069 0.000 1.034 74 T CB 0.346 69.245 68.868 0.053 0.000 0.968 74 T HN 0.186 nan 8.240 nan 0.000 0.526 75 G N 0.828 109.651 108.800 0.039 0.000 2.380 75 G HA2 0.271 4.231 3.960 0.000 0.000 0.242 75 G HA3 0.271 4.231 3.960 0.000 0.000 0.242 75 G C 0.295 175.109 174.900 -0.142 0.000 1.298 75 G CA -0.463 44.513 45.100 -0.207 0.000 0.878 75 G HN 0.469 nan 8.290 nan 0.000 0.542 76 E N 0.866 120.958 120.200 -0.180 0.000 2.307 76 E HA 0.195 4.545 4.350 0.000 0.000 0.195 76 E C 1.213 177.772 176.600 -0.068 0.000 0.975 76 E CA 0.418 56.774 56.400 -0.073 0.000 0.878 76 E CB 0.710 30.394 29.700 -0.027 0.000 0.845 76 E HN 0.563 nan 8.360 nan 0.000 0.488 77 G N 0.318 108.988 108.800 -0.215 0.000 2.706 77 G HA2 0.549 4.509 3.960 0.000 0.000 0.297 77 G HA3 0.549 4.509 3.960 0.000 0.000 0.297 77 G C -1.506 173.188 174.900 -0.343 0.000 1.403 77 G CA -0.672 44.372 45.100 -0.094 0.000 0.954 77 G HN -0.040 nan 8.290 nan 0.000 0.500 78 F N 0.281 120.239 119.950 0.013 0.000 2.540 78 F HA 0.538 5.065 4.527 -0.000 0.000 0.317 78 F C -0.254 175.533 175.800 -0.022 0.000 1.104 78 F CA -0.929 57.075 58.000 0.006 0.000 0.913 78 F CB 2.676 41.683 39.000 0.012 0.000 1.170 78 F HN 0.305 nan 8.300 nan 0.000 0.450 79 L N 3.676 124.948 121.223 0.082 0.000 2.262 79 L HA 0.470 4.810 4.340 0.000 0.000 0.288 79 L C -0.953 175.932 176.870 0.025 0.000 1.035 79 L CA -0.209 54.611 54.840 -0.033 0.000 0.820 79 L CB 0.467 42.384 42.059 -0.236 0.000 1.204 79 L HN 0.704 nan 8.230 nan 0.000 0.424 80 C N 5.050 124.389 119.300 0.065 0.000 2.225 80 C HA 0.554 5.014 4.460 0.000 0.000 0.328 80 C C 0.169 175.210 174.990 0.084 0.000 1.187 80 C CA -0.974 58.089 59.018 0.076 0.000 1.665 80 C CB -0.057 27.767 27.740 0.140 0.000 2.253 80 C HN 0.509 nan 8.230 nan 0.000 0.497 81 V N 5.268 125.182 119.914 -0.000 0.000 2.483 81 V HA 0.679 4.799 4.120 0.000 0.000 0.295 81 V C -0.157 175.989 176.094 0.087 0.000 1.035 81 V CA -0.381 61.913 62.300 -0.010 0.000 0.896 81 V CB 1.034 32.799 31.823 -0.096 0.000 0.986 81 V HN 0.768 nan 8.190 nan 0.000 0.447 82 F N 2.009 121.999 119.950 0.067 0.000 2.640 82 F HA 0.998 5.525 4.527 -0.000 0.000 0.324 82 F C -0.160 175.695 175.800 0.090 0.000 1.077 82 F CA -1.398 56.664 58.000 0.103 0.000 0.965 82 F CB 1.618 40.753 39.000 0.224 0.000 1.351 82 F HN 0.582 nan 8.300 nan 0.000 0.487 83 A N 1.529 124.438 122.820 0.147 0.000 2.330 83 A HA 0.598 4.918 4.320 0.000 0.000 0.327 83 A C 0.435 178.117 177.584 0.163 0.000 1.155 83 A CA -0.583 51.454 52.037 -0.001 0.000 0.803 83 A CB 0.496 19.517 19.000 0.036 0.000 1.208 83 A HN 1.089 nan 8.150 nan 0.000 0.477 84 I N 0.494 121.084 120.570 0.033 0.000 2.916 84 I HA -0.074 4.096 4.170 0.000 0.000 0.267 84 I C 1.012 177.196 176.117 0.113 0.000 1.263 84 I CA 1.426 62.817 61.300 0.151 0.000 1.471 84 I CB -0.474 37.566 38.000 0.067 0.000 1.089 84 I HN 0.540 nan 8.210 nan 0.000 0.468 85 N N 1.220 119.971 118.700 0.085 0.000 2.238 85 N HA 0.048 4.788 4.740 0.000 0.000 0.222 85 N C -0.449 175.111 175.510 0.085 0.000 1.133 85 N CA -0.203 52.885 53.050 0.064 0.000 0.854 85 N CB -0.557 37.953 38.487 0.038 0.000 1.041 85 N HN 0.673 nan 8.380 nan 0.000 0.510 86 N N -0.258 118.522 118.700 0.133 0.000 2.640 86 N HA 0.141 4.881 4.740 0.000 0.000 0.262 86 N C -0.243 175.374 175.510 0.178 0.000 1.174 86 N CA -0.134 53.000 53.050 0.141 0.000 0.791 86 N CB 0.881 39.454 38.487 0.144 0.000 1.279 86 N HN -0.178 nan 8.380 nan 0.000 0.535 87 T N 1.298 115.929 114.554 0.128 0.000 2.720 87 T HA -0.196 4.154 4.350 0.000 0.000 0.268 87 T C 1.749 176.549 174.700 0.167 0.000 1.037 87 T CA 1.345 63.524 62.100 0.131 0.000 1.144 87 T CB -0.086 68.829 68.868 0.080 0.000 0.864 87 T HN 0.399 nan 8.240 nan 0.000 0.444 88 K N 1.801 122.282 120.400 0.135 0.000 2.103 88 K HA -0.101 4.219 4.320 0.000 0.000 0.207 88 K C 2.450 179.145 176.600 0.158 0.000 1.048 88 K CA 1.889 58.251 56.287 0.125 0.000 0.930 88 K CB -0.644 31.920 32.500 0.107 0.000 0.716 88 K HN 0.443 nan 8.250 nan 0.000 0.444 89 S N -0.608 115.213 115.700 0.202 0.000 2.399 89 S HA -0.163 4.307 4.470 0.000 0.000 0.231 89 S C 2.073 176.834 174.600 0.268 0.000 1.022 89 S CA 0.991 59.340 58.200 0.248 0.000 0.983 89 S CB -0.811 62.556 63.200 0.277 0.000 0.803 89 S HN 0.413 nan 8.310 nan 0.000 0.480 90 F N 2.461 122.430 119.950 0.033 0.000 2.146 90 F HA 0.044 4.571 4.527 0.000 0.000 0.298 90 F C 2.367 178.090 175.800 -0.128 0.000 1.096 90 F CA 1.542 59.374 58.000 -0.281 0.000 1.275 90 F CB -0.168 38.521 39.000 -0.518 0.000 1.008 90 F HN 0.189 nan 8.300 nan 0.000 0.480 91 E N -0.192 119.974 120.200 -0.057 0.000 2.268 91 E HA -0.198 4.152 4.350 0.000 0.000 0.195 91 E C 1.271 177.839 176.600 -0.053 0.000 0.995 91 E CA 1.059 57.392 56.400 -0.112 0.000 0.836 91 E CB -0.169 29.535 29.700 0.008 0.000 0.763 91 E HN 0.468 nan 8.360 nan 0.000 0.491 92 D N 0.400 120.829 120.400 0.047 0.000 2.323 92 D HA -0.047 4.593 4.640 0.000 0.000 0.209 92 D C 1.760 178.192 176.300 0.219 0.000 0.973 92 D CA 0.245 54.330 54.000 0.141 0.000 0.874 92 D CB 0.119 41.090 40.800 0.285 0.000 0.930 92 D HN 0.121 nan 8.370 nan 0.000 0.521 93 I N 0.648 121.297 120.570 0.131 0.000 2.194 93 I HA -0.283 3.887 4.170 0.000 0.000 0.246 93 I C 2.217 178.441 176.117 0.177 0.000 1.093 93 I CA 1.341 62.753 61.300 0.186 0.000 1.355 93 I CB -0.966 37.051 38.000 0.028 0.000 1.046 93 I HN 0.128 nan 8.210 nan 0.000 0.413 94 H N 0.955 120.035 119.070 0.017 0.000 2.387 94 H HA -0.220 4.336 4.556 0.000 0.000 0.299 94 H C 2.319 177.625 175.328 -0.036 0.000 1.099 94 H CA 2.166 58.229 56.048 0.025 0.000 1.315 94 H CB -0.016 29.750 29.762 0.007 0.000 1.380 94 H HN 0.380 nan 8.280 nan 0.000 0.513 95 Q N -0.776 119.010 119.800 -0.023 0.000 2.119 95 Q HA -0.188 4.152 4.340 0.000 0.000 0.201 95 Q C 1.477 177.316 176.000 -0.268 0.000 0.972 95 Q CA 1.484 57.184 55.803 -0.171 0.000 0.847 95 Q CB -0.164 28.440 28.738 -0.224 0.000 0.903 95 Q HN 0.584 nan 8.270 nan 0.000 0.433 96 Y N 0.541 120.800 120.300 -0.067 0.000 2.200 96 Y HA -0.126 4.424 4.550 0.000 0.000 0.290 96 Y C 2.637 178.432 175.900 -0.174 0.000 1.137 96 Y CA 1.652 59.706 58.100 -0.078 0.000 1.163 96 Y CB -0.240 38.209 38.460 -0.018 0.000 0.988 96 Y HN 0.116 nan 8.280 nan 0.000 0.518 97 R N 0.427 120.862 120.500 -0.107 0.000 2.096 97 R HA -0.154 4.186 4.340 0.000 0.000 0.235 97 R C 1.908 178.010 176.300 -0.331 0.000 1.127 97 R CA 1.465 57.386 56.100 -0.298 0.000 0.968 97 R CB -0.007 29.971 30.300 -0.537 0.000 0.861 97 R HN 0.200 nan 8.270 nan 0.000 0.440 98 E N 0.555 120.559 120.200 -0.328 0.000 2.110 98 E HA -0.252 4.098 4.350 0.000 0.000 0.193 98 E C 1.787 178.271 176.600 -0.193 0.000 0.988 98 E CA 1.144 57.385 56.400 -0.264 0.000 0.804 98 E CB -0.136 29.427 29.700 -0.229 0.000 0.745 98 E HN 0.540 nan 8.360 nan 0.000 0.458 99 Q N 0.461 120.155 119.800 -0.178 0.000 2.079 99 Q HA -0.120 4.220 4.340 0.000 0.000 0.200 99 Q C 2.285 178.182 176.000 -0.170 0.000 0.974 99 Q CA 1.041 56.765 55.803 -0.132 0.000 0.840 99 Q CB -0.081 28.597 28.738 -0.101 0.000 0.898 99 Q HN 0.239 nan 8.270 nan 0.000 0.430 100 I N 0.695 121.102 120.570 -0.272 0.000 2.179 100 I HA -0.302 3.868 4.170 0.000 0.000 0.242 100 I C 2.365 178.292 176.117 -0.318 0.000 1.088 100 I CA 1.415 62.432 61.300 -0.472 0.000 1.357 100 I CB -0.205 37.351 38.000 -0.740 0.000 1.051 100 I HN 0.164 nan 8.210 nan 0.000 0.409 101 K N 0.201 120.452 120.400 -0.249 0.000 2.103 101 K HA -0.238 4.082 4.320 0.000 0.000 0.207 101 K C 2.245 178.778 176.600 -0.112 0.000 1.048 101 K CA 1.421 57.608 56.287 -0.167 0.000 0.930 101 K CB -0.200 32.203 32.500 -0.161 0.000 0.716 101 K HN 0.208 nan 8.250 nan 0.000 0.444 102 R N 0.942 121.377 120.500 -0.108 0.000 2.075 102 R HA -0.138 4.202 4.340 0.000 0.000 0.230 102 R C 2.270 178.544 176.300 -0.043 0.000 1.140 102 R CA 1.885 57.947 56.100 -0.064 0.000 0.928 102 R CB -0.395 29.873 30.300 -0.053 0.000 0.834 102 R HN 0.180 nan 8.270 nan 0.000 0.429 103 V N -0.627 119.259 119.914 -0.046 0.000 2.688 103 V HA -0.130 3.990 4.120 0.000 0.000 0.256 103 V C 1.399 177.498 176.094 0.009 0.000 1.084 103 V CA 1.631 63.927 62.300 -0.007 0.000 1.103 103 V CB -0.402 31.431 31.823 0.016 0.000 0.688 103 V HN 0.215 nan 8.190 nan 0.000 0.480 104 K N -0.836 119.553 120.400 -0.018 0.000 2.361 104 K HA 0.138 4.458 4.320 0.000 0.000 0.194 104 K C 0.481 177.088 176.600 0.011 0.000 1.032 104 K CA 0.533 56.830 56.287 0.016 0.000 1.048 104 K CB -0.254 32.255 32.500 0.015 0.000 0.842 104 K HN 0.593 nan 8.250 nan 0.000 0.526 105 D N 1.327 121.721 120.400 -0.009 0.000 2.689 105 D HA -0.149 4.491 4.640 0.000 0.000 0.237 105 D C -0.622 175.680 176.300 0.004 0.000 1.148 105 D CA 0.915 54.912 54.000 -0.005 0.000 0.656 105 D CB -1.035 39.769 40.800 0.006 0.000 1.050 105 D HN 0.153 nan 8.370 nan 0.000 0.426 106 S N -0.720 114.977 115.700 -0.004 0.000 2.550 106 S HA 0.313 4.783 4.470 0.000 0.000 0.270 106 S C -0.157 174.439 174.600 -0.007 0.000 1.145 106 S CA -0.696 57.513 58.200 0.015 0.000 0.852 106 S CB 1.882 65.115 63.200 0.055 0.000 1.119 106 S HN -0.051 nan 8.310 nan 0.000 0.465 107 D N 1.399 121.802 120.400 0.005 0.000 2.349 107 D HA 0.171 4.811 4.640 0.000 0.000 0.214 107 D C -0.560 175.748 176.300 0.013 0.000 1.063 107 D CA 0.303 54.297 54.000 -0.010 0.000 0.847 107 D CB 0.367 41.165 40.800 -0.003 0.000 0.933 107 D HN 0.494 nan 8.370 nan 0.000 0.513 108 D N 1.089 121.523 120.400 0.056 0.000 2.412 108 D HA 0.165 4.805 4.640 0.000 0.000 0.276 108 D C -1.082 175.332 176.300 0.191 0.000 1.196 108 D CA -0.404 53.660 54.000 0.107 0.000 0.905 108 D CB 0.650 41.507 40.800 0.095 0.000 1.081 108 D HN -0.300 nan 8.370 nan 0.000 0.502 109 V N 3.765 123.749 119.914 0.116 0.000 2.495 109 V HA 0.475 4.595 4.120 0.000 0.000 0.298 109 V C -2.029 174.149 176.094 0.140 0.000 1.031 109 V CA -1.909 60.457 62.300 0.110 0.000 0.871 109 V CB 1.925 33.771 31.823 0.039 0.000 0.988 109 V HN 0.348 nan 8.190 nan 0.000 0.432 110 P HA 0.309 nan 4.420 nan 0.000 0.263 110 P C -0.573 176.832 177.300 0.175 0.000 1.195 110 P CA 0.461 63.648 63.100 0.145 0.000 0.762 110 P CB 0.289 32.044 31.700 0.092 0.000 0.799 111 M N 1.637 121.324 119.600 0.145 0.000 2.603 111 M HA 0.426 4.906 4.480 0.000 0.000 0.275 111 M C -1.441 174.932 176.300 0.121 0.000 1.226 111 M CA -0.898 54.491 55.300 0.149 0.000 0.870 111 M CB 2.691 35.363 32.600 0.121 0.000 1.716 111 M HN -0.123 nan 8.290 nan 0.000 0.482 112 V N 2.145 122.122 119.914 0.106 0.000 2.686 112 V HA 0.486 4.606 4.120 0.000 0.000 0.306 112 V C -1.292 174.880 176.094 0.130 0.000 1.065 112 V CA -0.792 61.565 62.300 0.094 0.000 0.894 112 V CB 2.303 34.135 31.823 0.015 0.000 1.004 112 V HN 0.691 nan 8.190 nan 0.000 0.424 113 L N 6.058 127.414 121.223 0.222 0.000 2.276 113 L HA 0.681 5.021 4.340 0.000 0.000 0.286 113 L C -0.513 176.534 176.870 0.294 0.000 1.061 113 L CA 0.352 55.395 54.840 0.340 0.000 0.807 113 L CB 1.393 43.746 42.059 0.490 0.000 1.177 113 L HN 0.461 nan 8.230 nan 0.000 0.429 114 V N 4.639 124.661 119.914 0.179 0.000 2.487 114 V HA 0.625 4.745 4.120 0.000 0.000 0.298 114 V C 0.491 176.413 176.094 -0.287 0.000 1.028 114 V CA -0.453 61.804 62.300 -0.072 0.000 0.860 114 V CB 1.473 33.191 31.823 -0.175 0.000 0.991 114 V HN 0.901 nan 8.190 nan 0.000 0.427 115 G N 2.941 111.493 108.800 -0.413 0.000 2.504 115 G HA2 0.416 4.376 3.960 0.000 0.000 0.326 115 G HA3 0.416 4.376 3.960 0.000 0.000 0.326 115 G C -0.411 174.186 174.900 -0.504 0.000 1.073 115 G CA -0.330 44.238 45.100 -0.887 0.000 1.030 115 G HN 0.620 nan 8.290 nan 0.000 0.448 116 N N 1.223 119.641 118.700 -0.470 0.000 2.447 116 N HA 0.316 5.056 4.740 0.000 0.000 0.271 116 N C 0.671 176.072 175.510 -0.182 0.000 1.226 116 N CA -0.531 52.363 53.050 -0.260 0.000 0.980 116 N CB 0.529 38.896 38.487 -0.199 0.000 1.206 116 N HN 0.475 nan 8.380 nan 0.000 0.558 117 K N -0.571 119.753 120.400 -0.128 0.000 3.192 117 K HA -0.176 4.144 4.320 0.000 0.000 0.278 117 K C 0.694 177.241 176.600 -0.089 0.000 1.164 117 K CA 0.759 56.990 56.287 -0.092 0.000 0.816 117 K CB -2.654 29.812 32.500 -0.057 0.000 1.256 117 K HN 0.693 nan 8.250 nan 0.000 0.497 118 C N -0.732 118.504 119.300 -0.107 0.000 2.511 118 C HA -0.021 4.439 4.460 0.000 0.000 0.277 118 C C 1.919 176.862 174.990 -0.078 0.000 1.451 118 C CA 0.572 59.538 59.018 -0.086 0.000 1.735 118 C CB -0.600 27.081 27.740 -0.098 0.000 1.704 118 C HN 0.572 nan 8.230 nan 0.000 0.571 119 D N 0.933 121.276 120.400 -0.093 0.000 2.323 119 D HA 0.004 4.644 4.640 0.000 0.000 0.209 119 D C 0.754 177.014 176.300 -0.067 0.000 0.973 119 D CA 0.249 54.193 54.000 -0.092 0.000 0.874 119 D CB -0.184 40.536 40.800 -0.132 0.000 0.930 119 D HN 0.527 nan 8.370 nan 0.000 0.521 120 L N 0.827 122.017 121.223 -0.055 0.000 2.397 120 L HA 0.290 4.630 4.340 0.000 0.000 0.271 120 L C 1.517 178.374 176.870 -0.022 0.000 1.148 120 L CA -0.414 54.407 54.840 -0.032 0.000 0.825 120 L CB 1.511 43.558 42.059 -0.020 0.000 1.117 120 L HN -0.049 nan 8.230 nan 0.000 0.456 121 A N 2.721 125.532 122.820 -0.015 0.000 2.132 121 A HA 0.180 4.500 4.320 0.000 0.000 0.213 121 A C 1.459 179.041 177.584 -0.003 0.000 1.154 121 A CA 0.743 52.774 52.037 -0.011 0.000 0.753 121 A CB -0.115 18.879 19.000 -0.010 0.000 0.826 121 A HN 0.748 nan 8.150 nan 0.000 0.469 122 A N 0.727 123.548 122.820 0.002 0.000 3.074 122 A HA 0.326 4.646 4.320 0.000 0.000 0.251 122 A C 0.693 178.283 177.584 0.011 0.000 1.695 122 A CA -0.396 51.646 52.037 0.008 0.000 1.343 122 A CB -0.831 18.177 19.000 0.014 0.000 1.078 122 A HN 0.462 nan 8.150 nan 0.000 0.644 123 R N 0.712 121.216 120.500 0.007 0.000 2.347 123 R HA 0.224 4.564 4.340 0.000 0.000 0.304 123 R C 0.732 177.035 176.300 0.004 0.000 1.072 123 R CA 0.937 57.043 56.100 0.010 0.000 0.980 123 R CB 0.454 30.756 30.300 0.005 0.000 0.986 123 R HN 0.456 nan 8.270 nan 0.000 0.448 124 T N -0.370 114.189 114.554 0.008 0.000 3.003 124 T HA 0.176 4.526 4.350 0.000 0.000 0.261 124 T C 0.076 174.743 174.700 -0.054 0.000 1.003 124 T CA -0.269 61.826 62.100 -0.009 0.000 0.917 124 T CB 0.564 69.438 68.868 0.011 0.000 1.084 124 T HN 0.216 nan 8.240 nan 0.000 0.522 125 V N 2.940 122.817 119.914 -0.061 0.000 2.350 125 V HA 0.443 4.563 4.120 0.000 0.000 0.285 125 V C -0.518 175.494 176.094 -0.135 0.000 1.014 125 V CA -1.014 61.165 62.300 -0.202 0.000 0.831 125 V CB 1.502 33.172 31.823 -0.255 0.000 1.000 125 V HN 0.295 nan 8.190 nan 0.000 0.433 126 E N 1.923 122.020 120.200 -0.171 0.000 2.366 126 E HA 0.197 4.547 4.350 0.000 0.000 0.266 126 E C 1.294 177.831 176.600 -0.106 0.000 1.051 126 E CA -0.006 56.336 56.400 -0.097 0.000 0.884 126 E CB 1.633 31.282 29.700 -0.085 0.000 1.006 126 E HN 0.573 nan 8.360 nan 0.000 0.417 127 S N 2.617 118.317 115.700 -0.000 0.000 2.372 127 S HA -0.272 4.198 4.470 0.000 0.000 0.227 127 S C 1.809 176.374 174.600 -0.059 0.000 1.044 127 S CA 1.938 60.184 58.200 0.078 0.000 1.050 127 S CB -0.016 63.278 63.200 0.156 0.000 0.901 127 S HN 0.560 nan 8.310 nan 0.000 0.447 128 R N 0.324 120.792 120.500 -0.055 0.000 2.103 128 R HA -0.151 4.189 4.340 0.000 0.000 0.242 128 R C 2.522 178.743 176.300 -0.132 0.000 1.142 128 R CA 2.031 58.089 56.100 -0.071 0.000 0.960 128 R CB -0.363 29.908 30.300 -0.049 0.000 0.858 128 R HN 0.592 nan 8.270 nan 0.000 0.439 129 Q N -0.554 119.133 119.800 -0.188 0.000 2.084 129 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 129 Q C 2.135 177.993 176.000 -0.236 0.000 0.978 129 Q CA 1.727 57.399 55.803 -0.218 0.000 0.844 129 Q CB -0.104 28.430 28.738 -0.341 0.000 0.898 129 Q HN 0.453 nan 8.270 nan 0.000 0.426 130 A N 0.853 123.405 122.820 -0.447 0.000 1.929 130 A HA -0.211 4.109 4.320 0.000 0.000 0.216 130 A C 1.966 179.255 177.584 -0.492 0.000 1.176 130 A CA 1.176 52.893 52.037 -0.534 0.000 0.628 130 A CB -0.369 17.951 19.000 -1.134 0.000 0.816 130 A HN 0.319 nan 8.150 nan 0.000 0.444 131 Q N -0.277 119.279 119.800 -0.406 0.000 2.096 131 Q HA -0.211 4.130 4.340 0.000 0.000 0.204 131 Q C 1.453 177.403 176.000 -0.083 0.000 0.982 131 Q CA 1.593 57.322 55.803 -0.123 0.000 0.850 131 Q CB -0.254 28.480 28.738 -0.008 0.000 0.901 131 Q HN 0.576 nan 8.270 nan 0.000 0.422 132 D N 0.436 120.776 120.400 -0.100 0.000 2.117 132 D HA -0.139 4.501 4.640 0.000 0.000 0.197 132 D C 1.793 178.011 176.300 -0.136 0.000 0.987 132 D CA 0.669 54.617 54.000 -0.087 0.000 0.829 132 D CB -0.150 40.605 40.800 -0.074 0.000 0.961 132 D HN 0.096 nan 8.370 nan 0.000 0.460 133 L N 0.955 122.082 121.223 -0.159 0.000 2.027 133 L HA -0.037 4.303 4.340 0.000 0.000 0.206 133 L C 2.112 178.711 176.870 -0.451 0.000 1.074 133 L CA 1.848 56.490 54.840 -0.329 0.000 0.745 133 L CB -0.940 40.960 42.059 -0.265 0.000 0.898 133 L HN -0.021 nan 8.230 nan 0.000 0.433 134 A N -0.285 122.424 122.820 -0.185 0.000 1.908 134 A HA -0.271 4.049 4.320 0.000 0.000 0.218 134 A C 2.556 180.136 177.584 -0.006 0.000 1.181 134 A CA 1.893 53.922 52.037 -0.013 0.000 0.627 134 A CB -0.732 18.359 19.000 0.151 0.000 0.818 134 A HN 0.538 nan 8.150 nan 0.000 0.445 135 R N 0.378 120.859 120.500 -0.031 0.000 2.091 135 R HA -0.162 4.178 4.340 0.000 0.000 0.238 135 R C 2.431 178.724 176.300 -0.011 0.000 1.136 135 R CA 2.116 58.215 56.100 -0.001 0.000 0.959 135 R CB -0.360 29.934 30.300 -0.010 0.000 0.856 135 R HN 0.650 nan 8.270 nan 0.000 0.437 136 S N -0.554 115.086 115.700 -0.100 0.000 2.399 136 S HA -0.150 4.321 4.470 0.000 0.000 0.231 136 S C 1.473 176.126 174.600 0.089 0.000 1.022 136 S CA 0.837 58.996 58.200 -0.068 0.000 0.983 136 S CB -0.339 62.754 63.200 -0.178 0.000 0.803 136 S HN 0.447 nan 8.310 nan 0.000 0.480 137 Y N 1.788 122.118 120.300 0.050 0.000 2.523 137 Y HA 0.409 4.959 4.550 0.000 0.000 0.279 137 Y C 2.026 177.958 175.900 0.052 0.000 1.139 137 Y CA -0.939 57.191 58.100 0.051 0.000 1.296 137 Y CB -0.878 37.616 38.460 0.056 0.000 1.045 137 Y HN 0.426 nan 8.280 nan 0.000 0.538 138 G N 1.426 110.343 108.800 0.194 0.000 2.198 138 G HA2 -0.263 3.697 3.960 0.000 0.000 0.257 138 G HA3 -0.263 3.697 3.960 0.000 0.000 0.257 138 G C 0.117 175.103 174.900 0.143 0.000 1.042 138 G CA 0.479 45.660 45.100 0.136 0.000 0.791 138 G HN 0.503 nan 8.290 nan 0.000 0.502 139 I N -3.513 117.160 120.570 0.173 0.000 3.042 139 I HA 0.873 5.043 4.170 0.000 0.000 0.310 139 I C -2.625 173.588 176.117 0.161 0.000 1.117 139 I CA -3.367 58.033 61.300 0.167 0.000 1.003 139 I CB 2.000 40.121 38.000 0.203 0.000 1.228 139 I HN -0.114 nan 8.210 nan 0.000 0.443 140 P HA 0.211 nan 4.420 nan 0.000 0.277 140 P C -1.765 175.663 177.300 0.212 0.000 1.240 140 P CA 0.112 63.297 63.100 0.142 0.000 0.798 140 P CB 0.271 32.024 31.700 0.087 0.000 0.979 141 Y N 2.446 122.790 120.300 0.074 0.000 2.341 141 Y HA 0.646 5.196 4.550 -0.000 0.000 0.338 141 Y C -1.110 174.818 175.900 0.047 0.000 0.965 141 Y CA -1.011 57.143 58.100 0.089 0.000 1.108 141 Y CB 0.777 39.302 38.460 0.108 0.000 1.180 141 Y HN 0.207 nan 8.280 nan 0.000 0.458 142 I N 5.823 126.041 120.570 -0.586 0.000 2.569 142 I HA 0.306 4.476 4.170 0.000 0.000 0.290 142 I C -0.807 174.880 176.117 -0.716 0.000 1.088 142 I CA -0.851 60.120 61.300 -0.549 0.000 1.047 142 I CB 2.244 40.088 38.000 -0.260 0.000 1.237 142 I HN 0.548 nan 8.210 nan 0.000 0.421 143 E N 3.874 123.715 120.200 -0.598 0.000 2.277 143 E HA 0.553 4.903 4.350 0.000 0.000 0.274 143 E C -0.623 175.815 176.600 -0.271 0.000 1.022 143 E CA -0.416 55.733 56.400 -0.419 0.000 0.853 143 E CB 2.121 31.656 29.700 -0.276 0.000 1.086 143 E HN 0.674 nan 8.360 nan 0.000 0.397 144 T N -1.511 112.903 114.554 -0.233 0.000 2.864 144 T HA 0.504 4.854 4.350 0.000 0.000 0.299 144 T C -0.659 173.947 174.700 -0.157 0.000 1.166 144 T CA -0.935 61.057 62.100 -0.180 0.000 1.007 144 T CB 1.789 70.554 68.868 -0.172 0.000 1.219 144 T HN 0.231 nan 8.240 nan 0.000 0.506 145 S N -0.287 115.329 115.700 -0.140 0.000 2.779 145 S HA 0.601 5.071 4.470 0.000 0.000 0.293 145 S C 1.063 175.573 174.600 -0.149 0.000 1.150 145 S CA -0.152 57.957 58.200 -0.151 0.000 1.057 145 S CB 0.679 63.777 63.200 -0.170 0.000 1.021 145 S HN 1.175 nan 8.310 nan 0.000 0.485 146 A N 4.833 127.589 122.820 -0.107 0.000 2.067 146 A HA 0.016 4.336 4.320 0.000 0.000 0.219 146 A C 1.968 179.428 177.584 -0.208 0.000 1.158 146 A CA 1.413 53.434 52.037 -0.027 0.000 0.661 146 A CB -0.335 18.757 19.000 0.152 0.000 0.801 146 A HN 0.808 nan 8.150 nan 0.000 0.452 147 K N -0.291 119.739 120.400 -0.616 0.000 2.031 147 K HA -0.118 4.202 4.320 0.000 0.000 0.205 147 K C 1.954 178.217 176.600 -0.561 0.000 1.049 147 K CA 1.848 57.397 56.287 -1.231 0.000 0.939 147 K CB -0.190 31.612 32.500 -1.163 0.000 0.717 147 K HN 0.559 nan 8.250 nan 0.000 0.438 148 T N -2.730 111.621 114.554 -0.339 0.000 3.081 148 T HA 0.164 4.514 4.350 0.000 0.000 0.250 148 T C 0.887 175.500 174.700 -0.146 0.000 1.100 148 T CA 0.251 62.228 62.100 -0.205 0.000 1.038 148 T CB 0.127 68.898 68.868 -0.163 0.000 0.962 148 T HN 0.425 nan 8.240 nan 0.000 0.516 149 R N -0.086 120.327 120.500 -0.146 0.000 3.840 149 R HA -0.170 4.170 4.340 0.000 0.000 0.464 149 R C 0.136 176.372 176.300 -0.106 0.000 0.986 149 R CA 0.876 56.912 56.100 -0.107 0.000 1.305 149 R CB -1.963 28.284 30.300 -0.087 0.000 1.950 149 R HN 0.725 nan 8.270 nan 0.000 0.526 150 Q N -0.026 119.705 119.800 -0.114 0.000 2.263 150 Q HA 0.174 4.514 4.340 0.000 0.000 0.289 150 Q C 1.228 177.159 176.000 -0.115 0.000 1.061 150 Q CA 1.489 57.227 55.803 -0.108 0.000 0.927 150 Q CB 0.349 29.023 28.738 -0.108 0.000 1.154 150 Q HN 0.440 nan 8.270 nan 0.000 0.378 151 G N 2.479 111.211 108.800 -0.113 0.000 2.196 151 G HA2 -0.332 3.628 3.960 0.000 0.000 0.268 151 G HA3 -0.332 3.628 3.960 0.000 0.000 0.268 151 G C 0.644 175.474 174.900 -0.116 0.000 0.975 151 G CA 0.450 45.475 45.100 -0.124 0.000 0.648 151 G HN 0.566 nan 8.290 nan 0.000 0.538 152 V N 0.355 120.213 119.914 -0.094 0.000 2.237 152 V HA -0.185 3.935 4.120 0.000 0.000 0.245 152 V C 2.571 178.658 176.094 -0.012 0.000 1.046 152 V CA 2.845 65.130 62.300 -0.025 0.000 1.007 152 V CB -0.597 31.213 31.823 -0.021 0.000 0.638 152 V HN 0.601 nan 8.190 nan 0.000 0.445 153 E N -0.328 119.763 120.200 -0.182 0.000 2.077 153 E HA -0.263 4.087 4.350 0.000 0.000 0.193 153 E C 2.076 178.428 176.600 -0.414 0.000 0.989 153 E CA 1.307 57.425 56.400 -0.469 0.000 0.800 153 E CB -0.252 29.058 29.700 -0.649 0.000 0.746 153 E HN 0.549 nan 8.360 nan 0.000 0.452 154 D N 0.475 120.742 120.400 -0.221 0.000 2.123 154 D HA -0.164 4.476 4.640 0.000 0.000 0.196 154 D C 1.883 178.146 176.300 -0.061 0.000 0.992 154 D CA 1.444 55.378 54.000 -0.110 0.000 0.833 154 D CB -0.052 40.690 40.800 -0.097 0.000 0.954 154 D HN 0.143 nan 8.370 nan 0.000 0.455 155 A N -0.448 122.315 122.820 -0.094 0.000 1.858 155 A HA -0.134 4.186 4.320 0.000 0.000 0.216 155 A C 2.314 179.821 177.584 -0.128 0.000 1.190 155 A CA 1.173 53.119 52.037 -0.152 0.000 0.617 155 A CB -1.159 17.679 19.000 -0.271 0.000 0.827 155 A HN 0.281 nan 8.150 nan 0.000 0.443 156 F N -1.770 118.148 119.950 -0.054 0.000 2.146 156 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 156 F C 2.297 178.186 175.800 0.148 0.000 1.096 156 F CA 1.282 59.295 58.000 0.022 0.000 1.275 156 F CB -0.441 38.568 39.000 0.014 0.000 1.008 156 F HN 0.236 nan 8.300 nan 0.000 0.480 157 Y N 0.131 120.488 120.300 0.095 0.000 2.242 157 Y HA -0.157 4.393 4.550 0.000 0.000 0.291 157 Y C 2.681 178.556 175.900 -0.041 0.000 1.137 157 Y CA 1.062 59.160 58.100 -0.004 0.000 1.181 157 Y CB -1.734 36.720 38.460 -0.010 0.000 0.989 157 Y HN -0.006 nan 8.280 nan 0.000 0.527 158 T N 0.681 115.318 114.554 0.138 0.000 2.788 158 T HA -0.158 4.192 4.350 0.000 0.000 0.268 158 T C 2.069 176.784 174.700 0.025 0.000 1.044 158 T CA 1.161 63.293 62.100 0.054 0.000 1.139 158 T CB -0.603 68.279 68.868 0.023 0.000 0.867 158 T HN 0.157 nan 8.240 nan 0.000 0.454 159 L N 1.331 122.564 121.223 0.018 0.000 2.046 159 L HA -0.026 4.314 4.340 0.000 0.000 0.208 159 L C 2.389 179.241 176.870 -0.030 0.000 1.077 159 L CA 1.459 56.300 54.840 0.002 0.000 0.747 159 L CB -0.760 41.290 42.059 -0.016 0.000 0.896 159 L HN 0.069 nan 8.230 nan 0.000 0.432 160 V N -0.060 119.800 119.914 -0.090 0.000 2.295 160 V HA -0.287 3.834 4.120 0.000 0.000 0.246 160 V C 2.685 178.653 176.094 -0.210 0.000 1.049 160 V CA 2.081 64.195 62.300 -0.310 0.000 1.024 160 V CB -0.647 30.861 31.823 -0.524 0.000 0.648 160 V HN 0.464 nan 8.190 nan 0.000 0.447 161 R N -0.367 120.069 120.500 -0.106 0.000 2.193 161 R HA -0.122 4.218 4.340 0.000 0.000 0.229 161 R C 2.216 178.522 176.300 0.010 0.000 1.110 161 R CA 0.980 57.054 56.100 -0.043 0.000 0.988 161 R CB -0.168 30.124 30.300 -0.012 0.000 0.871 161 R HN 0.530 nan 8.270 nan 0.000 0.458 162 E N 0.661 120.875 120.200 0.023 0.000 2.112 162 E HA -0.074 4.276 4.350 0.000 0.000 0.190 162 E C 2.033 178.692 176.600 0.099 0.000 0.979 162 E CA 0.787 57.226 56.400 0.065 0.000 0.814 162 E CB 0.008 29.751 29.700 0.072 0.000 0.762 162 E HN 0.356 nan 8.360 nan 0.000 0.460 163 I N 0.850 121.468 120.570 0.079 0.000 2.286 163 I HA -0.252 3.918 4.170 0.000 0.000 0.248 163 I C 2.365 178.586 176.117 0.173 0.000 1.115 163 I CA 1.023 62.398 61.300 0.125 0.000 1.392 163 I CB -0.161 37.928 38.000 0.149 0.000 1.065 163 I HN -0.032 nan 8.210 nan 0.000 0.418 164 R N 0.365 120.945 120.500 0.133 0.000 2.189 164 R HA -0.140 4.200 4.340 0.000 0.000 0.223 164 R C 1.942 178.311 176.300 0.116 0.000 1.092 164 R CA 0.894 57.074 56.100 0.134 0.000 0.989 164 R CB -0.154 30.197 30.300 0.085 0.000 0.876 164 R HN 0.516 nan 8.270 nan 0.000 0.457 165 Q N -0.818 119.050 119.800 0.113 0.000 2.425 165 Q HA 0.008 4.348 4.340 0.000 0.000 0.204 165 Q C 0.584 176.648 176.000 0.105 0.000 0.933 165 Q CA 0.085 55.942 55.803 0.090 0.000 0.939 165 Q CB 0.259 29.041 28.738 0.074 0.000 1.044 165 Q HN 0.359 nan 8.270 nan 0.000 0.513 166 H N 0.000 119.105 119.070 0.058 0.000 2.539 166 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 166 H CA 0.000 56.082 56.048 0.057 0.000 1.023 166 H CB 0.000 29.804 29.762 0.070 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496