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 2ex4_1_B DATA FIRST_RESID -1 DATA SEQUENCE RGSTSEVIED EKQFYSKAKT YWKQIPPTVD GMLGGYGHIS SIDINSSRKF DATA SEQUENCE LQRFLRXXXX XKTGTSCALD CGAGIGRITK RLLLPLFREV DMVDITEDFL DATA SEQUENCE VQAKTYLGEE GKRVRNYFCC GLQDFTPEPD SYDVIWIQWV IGHLTDQHLA DATA SEQUENCE EFLRRCKGSL RPNGIIVIKD NMAQEGVILD DVDSSVCRDL DVVRRIICSA DATA SEQUENCE GLSLLAEERQ ENLPDEIYHV YSFALR 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 R HA 0.000 nan 4.340 nan 0.000 0.208 -1 R C 0.000 176.272 176.300 -0.047 0.000 0.893 -1 R CA 0.000 56.076 56.100 -0.039 0.000 0.921 -1 R CB 0.000 30.275 30.300 -0.042 0.000 0.687 0 G N 0.215 108.985 108.800 -0.051 0.000 3.192 0 G HA2 0.137 4.097 3.960 0.001 0.000 0.239 0 G HA3 0.137 4.097 3.960 0.001 0.000 0.239 0 G C -0.046 174.814 174.900 -0.066 0.000 1.084 0 G CA 0.388 45.455 45.100 -0.055 0.000 0.784 0 G HN 0.555 nan 8.290 nan 0.000 0.540 1 S N -1.820 113.834 115.700 -0.075 0.000 2.570 1 S HA 0.430 4.900 4.470 0.001 0.000 0.270 1 S C 0.976 175.506 174.600 -0.116 0.000 1.149 1 S CA 0.440 58.586 58.200 -0.090 0.000 0.837 1 S CB 1.166 64.316 63.200 -0.082 0.000 1.124 1 S HN 0.269 nan 8.310 nan 0.000 0.465 2 T N -0.586 113.880 114.554 -0.146 0.000 2.833 2 T HA -0.120 4.230 4.350 0.001 0.000 0.269 2 T C 2.018 176.593 174.700 -0.209 0.000 1.054 2 T CA 1.740 63.711 62.100 -0.215 0.000 1.135 2 T CB -1.163 67.527 68.868 -0.296 0.000 0.869 2 T HN 1.131 nan 8.240 nan 0.000 0.466 3 S N 1.986 117.591 115.700 -0.159 0.000 2.442 3 S HA -0.126 4.344 4.470 0.001 0.000 0.236 3 S C 1.734 176.270 174.600 -0.106 0.000 1.007 3 S CA 1.065 59.187 58.200 -0.130 0.000 0.965 3 S CB -0.531 62.609 63.200 -0.100 0.000 0.773 3 S HN 0.756 nan 8.310 nan 0.000 0.504 4 E N 0.569 120.709 120.200 -0.099 0.000 2.474 4 E HA 0.105 4.455 4.350 0.001 0.000 0.194 4 E C 1.792 178.344 176.600 -0.080 0.000 1.041 4 E CA 0.647 57.001 56.400 -0.077 0.000 0.874 4 E CB 0.485 30.146 29.700 -0.064 0.000 0.914 4 E HN 0.665 nan 8.360 nan 0.000 0.498 5 V N -2.250 117.599 119.914 -0.108 0.000 3.484 5 V HA 0.276 4.396 4.120 0.001 0.000 0.252 5 V C 0.707 176.727 176.094 -0.122 0.000 1.282 5 V CA -0.189 62.050 62.300 -0.102 0.000 1.104 5 V CB 0.198 31.961 31.823 -0.100 0.000 0.868 5 V HN -0.023 nan 8.190 nan 0.000 0.457 6 I N 1.907 122.363 120.570 -0.189 0.000 2.301 6 I HA 0.291 4.461 4.170 0.001 0.000 0.292 6 I C 1.285 177.331 176.117 -0.119 0.000 1.046 6 I CA 0.085 61.255 61.300 -0.215 0.000 1.282 6 I CB 1.390 39.117 38.000 -0.456 0.000 1.409 6 I HN 0.241 nan 8.210 nan 0.000 0.484 7 E N 3.062 123.227 120.200 -0.058 0.000 2.072 7 E HA -0.120 4.230 4.350 0.001 0.000 0.190 7 E C 0.195 176.789 176.600 -0.010 0.000 0.982 7 E CA 0.939 57.323 56.400 -0.027 0.000 0.803 7 E CB 0.303 29.999 29.700 -0.007 0.000 0.755 7 E HN 0.495 nan 8.360 nan 0.000 0.453 8 D N -0.495 119.912 120.400 0.012 0.000 2.479 8 D HA 0.010 4.651 4.640 0.001 0.000 0.246 8 D C 0.023 176.369 176.300 0.077 0.000 1.336 8 D CA -0.102 53.923 54.000 0.042 0.000 0.967 8 D CB 1.308 42.142 40.800 0.056 0.000 1.275 8 D HN -0.042 nan 8.370 nan 0.000 0.577 9 E N 3.117 123.359 120.200 0.071 0.000 2.058 9 E HA -0.199 4.152 4.350 0.001 0.000 0.194 9 E C 1.125 177.890 176.600 0.276 0.000 0.997 9 E CA 1.112 57.590 56.400 0.129 0.000 0.801 9 E CB 0.373 30.152 29.700 0.132 0.000 0.746 9 E HN 0.379 nan 8.360 nan 0.000 0.450 10 K N 0.032 120.575 120.400 0.238 0.000 2.063 10 K HA -0.204 4.116 4.320 0.001 0.000 0.208 10 K C 2.380 179.113 176.600 0.221 0.000 1.048 10 K CA 1.723 58.160 56.287 0.251 0.000 0.928 10 K CB -0.104 32.492 32.500 0.160 0.000 0.713 10 K HN 0.247 nan 8.250 nan 0.000 0.442 11 Q N -0.409 119.492 119.800 0.167 0.000 2.172 11 Q HA -0.129 4.211 4.340 0.001 0.000 0.200 11 Q C 1.914 178.002 176.000 0.147 0.000 0.964 11 Q CA 1.028 56.911 55.803 0.133 0.000 0.855 11 Q CB -0.107 28.692 28.738 0.101 0.000 0.918 11 Q HN 0.262 nan 8.270 nan 0.000 0.444 12 F N 0.072 120.015 119.950 -0.012 0.000 2.095 12 F HA -0.279 4.248 4.527 0.000 0.000 0.298 12 F C 1.490 177.245 175.800 -0.074 0.000 1.104 12 F CA 1.468 59.411 58.000 -0.096 0.000 1.232 12 F CB -0.229 38.631 39.000 -0.235 0.000 0.987 12 F HN 0.019 nan 8.300 nan 0.000 0.475 13 Y N 0.540 120.876 120.300 0.060 0.000 2.184 13 Y HA -0.138 4.412 4.550 0.001 0.000 0.290 13 Y C 3.097 178.974 175.900 -0.039 0.000 1.129 13 Y CA 1.493 59.566 58.100 -0.045 0.000 1.144 13 Y CB -1.313 37.197 38.460 0.083 0.000 0.995 13 Y HN 0.208 nan 8.280 nan 0.000 0.513 14 S N -0.110 115.690 115.700 0.166 0.000 2.382 14 S HA -0.185 4.285 4.470 0.001 0.000 0.228 14 S C 1.836 176.472 174.600 0.059 0.000 1.027 14 S CA 1.230 59.489 58.200 0.099 0.000 0.991 14 S CB -0.374 62.880 63.200 0.090 0.000 0.823 14 S HN 0.395 nan 8.310 nan 0.000 0.469 15 K N 1.478 121.902 120.400 0.040 0.000 2.097 15 K HA 0.152 4.472 4.320 0.001 0.000 0.205 15 K C 2.544 179.167 176.600 0.037 0.000 1.050 15 K CA 1.026 57.330 56.287 0.029 0.000 0.938 15 K CB -0.486 32.026 32.500 0.019 0.000 0.718 15 K HN 0.496 nan 8.250 nan 0.000 0.442 16 A N 1.824 124.643 122.820 -0.001 0.000 1.933 16 A HA -0.205 4.115 4.320 0.001 0.000 0.218 16 A C 2.042 179.734 177.584 0.180 0.000 1.175 16 A CA 1.569 53.648 52.037 0.070 0.000 0.628 16 A CB -0.313 18.661 19.000 -0.044 0.000 0.814 16 A HN 0.202 nan 8.150 nan 0.000 0.444 17 K N -0.871 119.591 120.400 0.103 0.000 2.026 17 K HA -0.123 4.197 4.320 0.001 0.000 0.208 17 K C 2.038 178.685 176.600 0.079 0.000 1.048 17 K CA 1.818 58.160 56.287 0.093 0.000 0.929 17 K CB -0.331 32.193 32.500 0.040 0.000 0.713 17 K HN 0.429 nan 8.250 nan 0.000 0.439 18 T N 0.306 114.894 114.554 0.057 0.000 2.684 18 T HA -0.213 4.137 4.350 0.001 0.000 0.267 18 T C 1.455 176.161 174.700 0.010 0.000 1.036 18 T CA 1.653 63.769 62.100 0.026 0.000 1.148 18 T CB -0.519 68.365 68.868 0.027 0.000 0.863 18 T HN 0.388 nan 8.240 nan 0.000 0.436 19 Y N 0.238 120.484 120.300 -0.090 0.000 2.081 19 Y HA -0.238 4.312 4.550 0.000 0.000 0.280 19 Y C 2.018 177.778 175.900 -0.234 0.000 1.163 19 Y CA 1.276 59.251 58.100 -0.208 0.000 1.135 19 Y CB -0.600 37.661 38.460 -0.331 0.000 0.970 19 Y HN 0.276 nan 8.280 nan 0.000 0.498 20 W N 0.610 121.882 121.300 -0.047 0.000 2.425 20 W HA -0.082 4.579 4.660 0.002 0.000 0.277 20 W C 2.444 178.817 176.519 -0.243 0.000 1.231 20 W CA 1.156 58.438 57.345 -0.105 0.000 1.248 20 W CB -0.188 29.299 29.460 0.046 0.000 1.117 20 W HN -0.009 nan 8.180 nan 0.000 0.568 21 K N 1.365 121.729 120.400 -0.060 0.000 2.152 21 K HA -0.219 4.101 4.320 0.001 0.000 0.206 21 K C 1.633 178.159 176.600 -0.124 0.000 1.048 21 K CA 1.778 57.980 56.287 -0.141 0.000 0.933 21 K CB -0.296 32.145 32.500 -0.099 0.000 0.721 21 K HN 0.371 nan 8.250 nan 0.000 0.447 22 Q N -0.102 119.605 119.800 -0.155 0.000 2.280 22 Q HA 0.170 4.510 4.340 0.001 0.000 0.201 22 Q C -0.326 175.590 176.000 -0.141 0.000 0.890 22 Q CA -0.281 55.438 55.803 -0.139 0.000 0.947 22 Q CB 0.348 28.997 28.738 -0.147 0.000 1.081 22 Q HN 0.067 nan 8.270 nan 0.000 0.502 23 I N 4.008 124.521 120.570 -0.095 0.000 2.395 23 I HA 0.257 4.427 4.170 0.001 0.000 0.289 23 I C -2.077 174.151 176.117 0.186 0.000 1.023 23 I CA -2.910 58.392 61.300 0.003 0.000 1.350 23 I CB 0.577 38.621 38.000 0.072 0.000 1.409 23 I HN 0.010 nan 8.210 nan 0.000 0.507 24 P HA 0.101 nan 4.420 nan 0.000 0.265 24 P C -2.448 174.908 177.300 0.093 0.000 1.193 24 P CA -1.123 62.029 63.100 0.087 0.000 0.765 24 P CB -0.331 31.384 31.700 0.025 0.000 0.823 25 P HA 0.059 nan 4.420 nan 0.000 0.225 25 P C -0.370 176.844 177.300 -0.142 0.000 1.813 25 P CA 0.234 63.330 63.100 -0.007 0.000 1.013 25 P CB -0.422 31.383 31.700 0.174 0.000 1.961 26 T N -3.640 110.802 114.554 -0.186 0.000 2.865 26 T HA 0.284 4.634 4.350 0.001 0.000 0.294 26 T C 1.044 175.622 174.700 -0.203 0.000 1.119 26 T CA -0.676 61.322 62.100 -0.170 0.000 1.007 26 T CB 1.044 69.875 68.868 -0.063 0.000 1.225 26 T HN -0.196 nan 8.240 nan 0.000 0.515 27 V N 0.748 120.566 119.914 -0.159 0.000 2.332 27 V HA -0.127 3.994 4.120 0.001 0.000 0.248 27 V C 2.474 178.539 176.094 -0.049 0.000 1.055 27 V CA 2.518 64.758 62.300 -0.100 0.000 1.038 27 V CB -0.917 30.901 31.823 -0.008 0.000 0.651 27 V HN 1.079 nan 8.190 nan 0.000 0.450 28 D N 0.051 120.434 120.400 -0.028 0.000 2.144 28 D HA -0.100 4.541 4.640 0.001 0.000 0.199 28 D C 2.158 178.457 176.300 -0.002 0.000 0.984 28 D CA 1.387 55.379 54.000 -0.012 0.000 0.834 28 D CB -0.320 40.478 40.800 -0.005 0.000 0.955 28 D HN 0.380 nan 8.370 nan 0.000 0.465 29 G N 0.048 108.838 108.800 -0.016 0.000 2.404 29 G HA2 -0.217 3.744 3.960 0.001 0.000 0.215 29 G HA3 -0.217 3.744 3.960 0.001 0.000 0.215 29 G C 1.504 176.467 174.900 0.105 0.000 1.174 29 G CA 0.720 45.834 45.100 0.024 0.000 0.780 29 G HN 0.147 nan 8.290 nan 0.000 0.537 30 M N 0.358 119.949 119.600 -0.015 0.000 2.144 30 M HA 0.046 4.527 4.480 0.001 0.000 0.260 30 M C 2.097 178.464 176.300 0.112 0.000 1.067 30 M CA 1.068 56.369 55.300 0.003 0.000 1.095 30 M CB -1.013 31.515 32.600 -0.121 0.000 1.365 30 M HN 0.152 nan 8.290 nan 0.000 0.406 31 L N -0.627 120.620 121.223 0.040 0.000 2.791 31 L HA 0.277 4.617 4.340 0.001 0.000 0.239 31 L C 0.948 177.832 176.870 0.024 0.000 1.203 31 L CA -0.222 54.589 54.840 -0.048 0.000 1.002 31 L CB -0.638 41.369 42.059 -0.087 0.000 1.295 31 L HN 0.541 nan 8.230 nan 0.000 0.504 32 G N 0.684 109.551 108.800 0.112 0.000 2.305 32 G HA2 -0.221 3.740 3.960 0.001 0.000 0.287 32 G HA3 -0.221 3.740 3.960 0.001 0.000 0.287 32 G C 0.983 175.965 174.900 0.137 0.000 1.036 32 G CA 0.516 45.695 45.100 0.133 0.000 0.887 32 G HN 0.730 nan 8.290 nan 0.000 0.505 33 G N -2.250 106.583 108.800 0.055 0.000 2.175 33 G HA2 -0.267 3.694 3.960 0.001 0.000 0.244 33 G HA3 -0.267 3.694 3.960 0.001 0.000 0.244 33 G C 0.424 175.198 174.900 -0.209 0.000 0.982 33 G CA 0.714 45.777 45.100 -0.062 0.000 0.641 33 G HN 1.173 nan 8.290 nan 0.000 0.527 34 Y N 1.134 121.337 120.300 -0.161 0.000 2.774 34 Y HA 0.421 4.972 4.550 0.001 0.000 0.305 34 Y C 2.265 177.892 175.900 -0.456 0.000 1.067 34 Y CA 0.144 58.004 58.100 -0.401 0.000 1.304 34 Y CB 0.452 38.692 38.460 -0.367 0.000 1.209 34 Y HN 0.194 nan 8.280 nan 0.000 0.543 35 G N 0.481 109.201 108.800 -0.132 0.000 2.545 35 G HA2 -0.412 3.548 3.960 0.001 0.000 0.222 35 G HA3 -0.412 3.548 3.960 0.001 0.000 0.222 35 G C 1.291 176.166 174.900 -0.040 0.000 1.126 35 G CA 1.805 46.876 45.100 -0.049 0.000 0.754 35 G HN 0.743 nan 8.290 nan 0.000 0.583 36 H N 0.431 119.540 119.070 0.064 0.000 2.518 36 H HA 0.024 4.580 4.556 0.001 0.000 0.292 36 H C 2.156 177.542 175.328 0.097 0.000 1.068 36 H CA 1.073 57.161 56.048 0.067 0.000 1.275 36 H CB -0.546 29.240 29.762 0.041 0.000 1.375 36 H HN 0.537 nan 8.280 nan 0.000 0.563 37 I N -2.016 118.497 120.570 -0.095 0.000 3.564 37 I HA 0.076 4.247 4.170 0.001 0.000 0.294 37 I C 1.923 178.109 176.117 0.116 0.000 1.289 37 I CA 0.622 61.962 61.300 0.066 0.000 1.325 37 I CB -0.169 37.858 38.000 0.046 0.000 1.039 37 I HN 0.276 nan 8.210 nan 0.000 0.474 38 S N 1.517 117.278 115.700 0.102 0.000 2.370 38 S HA -0.188 4.282 4.470 0.001 0.000 0.226 38 S C 2.121 176.794 174.600 0.122 0.000 1.033 38 S CA 2.252 60.532 58.200 0.133 0.000 1.011 38 S CB -0.276 62.992 63.200 0.113 0.000 0.852 38 S HN 0.678 nan 8.310 nan 0.000 0.457 39 S N 0.998 116.760 115.700 0.104 0.000 2.368 39 S HA 0.079 4.549 4.470 0.001 0.000 0.224 39 S C 1.754 176.403 174.600 0.082 0.000 1.029 39 S CA 1.263 59.513 58.200 0.084 0.000 0.988 39 S CB -0.387 62.857 63.200 0.075 0.000 0.838 39 S HN 0.528 nan 8.310 nan 0.000 0.462 40 I N 1.506 122.132 120.570 0.094 0.000 2.226 40 I HA -0.217 3.953 4.170 0.001 0.000 0.245 40 I C 2.376 178.545 176.117 0.087 0.000 1.100 40 I CA 1.488 62.839 61.300 0.085 0.000 1.374 40 I CB -0.393 37.661 38.000 0.091 0.000 1.057 40 I HN 0.286 nan 8.210 nan 0.000 0.413 41 D N 1.333 121.804 120.400 0.119 0.000 2.078 41 D HA -0.201 4.440 4.640 0.001 0.000 0.193 41 D C 2.169 178.518 176.300 0.082 0.000 0.990 41 D CA 1.533 55.607 54.000 0.123 0.000 0.827 41 D CB 0.074 41.011 40.800 0.228 0.000 0.975 41 D HN 0.074 nan 8.370 nan 0.000 0.451 42 I N 0.882 121.498 120.570 0.076 0.000 2.226 42 I HA -0.217 3.954 4.170 0.001 0.000 0.245 42 I C 1.939 178.077 176.117 0.035 0.000 1.100 42 I CA 1.097 62.417 61.300 0.034 0.000 1.374 42 I CB -1.298 36.719 38.000 0.028 0.000 1.057 42 I HN 0.193 nan 8.210 nan 0.000 0.413 43 N N 0.643 119.372 118.700 0.048 0.000 2.166 43 N HA -0.118 4.622 4.740 0.001 0.000 0.186 43 N C 2.028 177.578 175.510 0.066 0.000 1.019 43 N CA 1.287 54.366 53.050 0.049 0.000 0.856 43 N CB -0.258 38.257 38.487 0.046 0.000 0.993 43 N HN 0.233 nan 8.380 nan 0.000 0.426 44 S N 0.401 116.143 115.700 0.071 0.000 2.368 44 S HA -0.007 4.464 4.470 0.001 0.000 0.224 44 S C 2.154 176.844 174.600 0.149 0.000 1.029 44 S CA 0.740 58.991 58.200 0.085 0.000 0.988 44 S CB -0.119 63.108 63.200 0.044 0.000 0.838 44 S HN 0.297 nan 8.310 nan 0.000 0.462 45 S N 1.138 116.927 115.700 0.149 0.000 2.368 45 S HA -0.096 4.374 4.470 0.001 0.000 0.225 45 S C 1.890 176.648 174.600 0.263 0.000 1.030 45 S CA 0.989 59.353 58.200 0.273 0.000 0.999 45 S CB -0.233 63.085 63.200 0.197 0.000 0.844 45 S HN 0.433 nan 8.310 nan 0.000 0.459 46 R N 1.444 122.018 120.500 0.122 0.000 2.073 46 R HA -0.079 4.261 4.340 0.001 0.000 0.234 46 R C 2.361 178.750 176.300 0.148 0.000 1.134 46 R CA 1.605 57.764 56.100 0.098 0.000 0.952 46 R CB -0.199 30.126 30.300 0.042 0.000 0.850 46 R HN 0.286 nan 8.270 nan 0.000 0.433 47 K N -0.398 120.092 120.400 0.149 0.000 2.026 47 K HA -0.205 4.116 4.320 0.001 0.000 0.208 47 K C 1.963 178.678 176.600 0.192 0.000 1.048 47 K CA 1.703 58.072 56.287 0.135 0.000 0.929 47 K CB -0.318 32.249 32.500 0.112 0.000 0.713 47 K HN 0.132 nan 8.250 nan 0.000 0.439 48 F N 1.430 121.460 119.950 0.134 0.000 2.095 48 F HA -0.253 4.275 4.527 0.001 0.000 0.298 48 F C 1.919 177.912 175.800 0.320 0.000 1.104 48 F CA 1.440 59.558 58.000 0.197 0.000 1.232 48 F CB -0.368 38.754 39.000 0.203 0.000 0.987 48 F HN 0.085 nan 8.300 nan 0.000 0.475 49 L N 0.505 121.988 121.223 0.434 0.000 2.109 49 L HA -0.145 4.195 4.340 0.001 0.000 0.207 49 L C 2.231 179.272 176.870 0.284 0.000 1.086 49 L CA 1.690 56.784 54.840 0.423 0.000 0.760 49 L CB -1.025 41.307 42.059 0.455 0.000 0.910 49 L HN 0.253 nan 8.230 nan 0.000 0.437 50 Q N -1.053 118.844 119.800 0.162 0.000 2.226 50 Q HA -0.187 4.153 4.340 0.001 0.000 0.204 50 Q C 2.182 178.188 176.000 0.011 0.000 0.975 50 Q CA 1.384 57.232 55.803 0.075 0.000 0.866 50 Q CB -0.112 28.650 28.738 0.040 0.000 0.915 50 Q HN 0.406 nan 8.270 nan 0.000 0.440 51 R N -0.320 120.142 120.500 -0.064 0.000 2.170 51 R HA -0.135 4.205 4.340 0.001 0.000 0.242 51 R C 1.703 177.765 176.300 -0.398 0.000 1.145 51 R CA 1.376 57.314 56.100 -0.269 0.000 0.984 51 R CB -0.865 29.159 30.300 -0.459 0.000 0.869 51 R HN 0.410 nan 8.270 nan 0.000 0.455 52 F N -0.548 119.361 119.950 -0.069 0.000 2.656 52 F HA 0.337 4.863 4.527 -0.001 0.000 0.291 52 F C 1.954 177.755 175.800 0.001 0.000 1.122 52 F CA 0.385 58.367 58.000 -0.031 0.000 1.427 52 F CB 0.030 39.023 39.000 -0.011 0.000 1.125 52 F HN -0.036 nan 8.300 nan 0.000 0.583 53 L N -0.209 121.107 121.223 0.155 0.000 2.446 53 L HA 0.057 4.398 4.340 0.001 0.000 0.219 53 L C 1.556 178.434 176.870 0.015 0.000 1.116 53 L CA -0.036 54.847 54.840 0.072 0.000 0.844 53 L CB -0.593 41.480 42.059 0.025 0.000 0.970 53 L HN -0.025 nan 8.230 nan 0.000 0.457 61 T N 2.102 116.736 114.554 0.135 0.000 2.901 61 T HA 0.251 4.602 4.350 0.001 0.000 0.301 61 T C 0.647 175.426 174.700 0.131 0.000 1.012 61 T CA 0.244 62.435 62.100 0.153 0.000 1.135 61 T CB 1.034 70.028 68.868 0.211 0.000 0.936 61 T HN 0.625 nan 8.240 nan 0.000 0.539 62 G N 1.183 110.066 108.800 0.138 0.000 2.684 62 G HA2 0.387 4.347 3.960 0.001 0.000 0.255 62 G HA3 0.387 4.347 3.960 0.001 0.000 0.255 62 G C 0.735 175.729 174.900 0.158 0.000 1.219 62 G CA -0.233 44.939 45.100 0.120 0.000 0.901 62 G HN 0.791 nan 8.290 nan 0.000 0.548 63 T N -3.474 111.123 114.554 0.073 0.000 3.275 63 T HA 0.217 4.568 4.350 0.001 0.000 0.298 63 T C 1.808 176.588 174.700 0.134 0.000 0.988 63 T CA 0.606 62.659 62.100 -0.078 0.000 0.936 63 T CB 0.141 68.824 68.868 -0.308 0.000 1.159 63 T HN 0.614 nan 8.240 nan 0.000 0.519 64 S N 0.243 116.070 115.700 0.211 0.000 2.357 64 S HA 0.135 4.605 4.470 0.001 0.000 0.221 64 S C 0.850 175.604 174.600 0.255 0.000 1.031 64 S CA 0.166 58.475 58.200 0.181 0.000 0.982 64 S CB -0.471 62.798 63.200 0.115 0.000 0.853 64 S HN 0.674 nan 8.310 nan 0.000 0.458 65 C N 0.559 120.061 119.300 0.337 0.000 3.090 65 C HA 0.801 5.261 4.460 0.001 0.000 0.347 65 C C -0.493 174.586 174.990 0.148 0.000 1.147 65 C CA -0.161 59.018 59.018 0.267 0.000 1.305 65 C CB 0.891 28.755 27.740 0.207 0.000 1.692 65 C HN 0.848 nan 8.230 nan 0.000 0.506 66 A N 3.533 126.318 122.820 -0.057 0.000 2.386 66 A HA 0.919 5.240 4.320 0.001 0.000 0.308 66 A C -1.631 175.815 177.584 -0.229 0.000 1.128 66 A CA -0.535 51.298 52.037 -0.340 0.000 0.789 66 A CB 1.504 19.977 19.000 -0.879 0.000 1.325 66 A HN 1.238 nan 8.150 nan 0.000 0.437 67 L N 0.894 121.848 121.223 -0.450 0.000 2.349 67 L HA 0.576 4.916 4.340 0.001 0.000 0.278 67 L C -1.322 175.424 176.870 -0.207 0.000 0.996 67 L CA -0.238 54.285 54.840 -0.528 0.000 0.825 67 L CB 1.697 43.103 42.059 -1.087 0.000 1.243 67 L HN 0.637 nan 8.230 nan 0.000 0.412 68 D N 4.459 124.792 120.400 -0.112 0.000 2.412 68 D HA 0.274 4.915 4.640 0.001 0.000 0.224 68 D C -1.003 175.293 176.300 -0.008 0.000 1.093 68 D CA -0.103 53.890 54.000 -0.012 0.000 0.850 68 D CB 0.576 41.356 40.800 -0.032 0.000 1.046 68 D HN 0.607 nan 8.370 nan 0.000 0.507 69 C N 2.530 121.854 119.300 0.040 0.000 2.347 69 C HA 0.689 5.149 4.460 0.001 0.000 0.353 69 C C 1.412 176.396 174.990 -0.011 0.000 1.273 69 C CA -0.265 58.756 59.018 0.005 0.000 1.861 69 C CB 0.235 28.035 27.740 0.100 0.000 2.420 69 C HN 0.858 nan 8.230 nan 0.000 0.542 70 G N 2.765 111.516 108.800 -0.081 0.000 2.295 70 G HA2 -0.094 3.867 3.960 0.001 0.000 0.287 70 G HA3 -0.094 3.867 3.960 0.001 0.000 0.287 70 G C 0.854 175.723 174.900 -0.050 0.000 1.055 70 G CA 0.442 45.489 45.100 -0.087 0.000 0.922 70 G HN 1.284 nan 8.290 nan 0.000 0.503 71 A N -0.615 122.185 122.820 -0.033 0.000 2.067 71 A HA 0.450 4.770 4.320 0.001 0.000 0.219 71 A C 2.913 180.478 177.584 -0.032 0.000 1.158 71 A CA 1.993 54.026 52.037 -0.007 0.000 0.661 71 A CB -0.548 18.453 19.000 0.001 0.000 0.801 71 A HN 2.698 nan 8.150 nan 0.000 0.452 72 G N 0.206 108.981 108.800 -0.042 0.000 2.611 72 G HA2 -0.396 3.564 3.960 0.001 0.000 0.301 72 G HA3 -0.396 3.564 3.960 0.001 0.000 0.301 72 G C 0.957 175.822 174.900 -0.058 0.000 1.233 72 G CA 1.018 46.057 45.100 -0.101 0.000 0.993 72 G HN 1.388 nan 8.290 nan 0.000 0.553 73 I N -0.604 119.819 120.570 -0.246 0.000 3.444 73 I HA 0.475 4.645 4.170 0.001 0.000 0.287 73 I C 1.603 177.678 176.117 -0.069 0.000 1.302 73 I CA 1.104 62.294 61.300 -0.183 0.000 1.368 73 I CB -0.265 37.480 38.000 -0.426 0.000 1.048 73 I HN 2.243 nan 8.210 nan 0.000 0.487 74 G N 2.199 110.985 108.800 -0.024 0.000 2.141 74 G HA2 -0.257 3.704 3.960 0.001 0.000 0.195 74 G HA3 -0.257 3.704 3.960 0.001 0.000 0.195 74 G C 0.892 175.900 174.900 0.181 0.000 1.012 74 G CA 0.255 45.420 45.100 0.110 0.000 0.696 74 G HN 0.510 nan 8.290 nan 0.000 0.508 75 R N -0.183 120.356 120.500 0.064 0.000 2.096 75 R HA -0.050 4.290 4.340 0.001 0.000 0.240 75 R C 2.377 178.743 176.300 0.110 0.000 1.139 75 R CA 2.080 58.262 56.100 0.137 0.000 0.952 75 R CB -0.250 30.076 30.300 0.044 0.000 0.854 75 R HN 0.591 nan 8.270 nan 0.000 0.436 76 I N -0.449 120.142 120.570 0.035 0.000 2.333 76 I HA -0.158 4.013 4.170 0.001 0.000 0.246 76 I C 2.180 178.244 176.117 -0.088 0.000 1.106 76 I CA 1.075 62.333 61.300 -0.070 0.000 1.411 76 I CB -0.361 37.551 38.000 -0.147 0.000 1.082 76 I HN 0.178 nan 8.210 nan 0.000 0.420 77 T N 0.871 115.405 114.554 -0.033 0.000 2.699 77 T HA -0.262 4.089 4.350 0.001 0.000 0.268 77 T C 1.958 176.661 174.700 0.006 0.000 1.036 77 T CA 1.648 63.734 62.100 -0.023 0.000 1.147 77 T CB -0.172 68.699 68.868 0.005 0.000 0.862 77 T HN 0.272 nan 8.240 nan 0.000 0.446 78 K N 0.309 120.740 120.400 0.051 0.000 2.025 78 K HA -0.008 4.313 4.320 0.001 0.000 0.207 78 K C 2.417 179.014 176.600 -0.007 0.000 1.049 78 K CA 1.148 57.447 56.287 0.021 0.000 0.933 78 K CB 0.048 32.559 32.500 0.018 0.000 0.714 78 K HN 0.185 nan 8.250 nan 0.000 0.438 79 R N -0.596 119.902 120.500 -0.003 0.000 2.206 79 R HA 0.061 4.401 4.340 0.001 0.000 0.198 79 R C 1.939 178.214 176.300 -0.041 0.000 0.986 79 R CA 0.249 56.340 56.100 -0.015 0.000 1.029 79 R CB 0.187 30.490 30.300 0.006 0.000 0.966 79 R HN 0.154 nan 8.270 nan 0.000 0.487 80 L N -0.390 120.783 121.223 -0.084 0.000 2.433 80 L HA 0.189 4.530 4.340 0.001 0.000 0.200 80 L C 1.552 178.386 176.870 -0.059 0.000 1.059 80 L CA 1.081 55.841 54.840 -0.133 0.000 0.835 80 L CB 0.202 42.063 42.059 -0.329 0.000 1.076 80 L HN -0.025 nan 8.230 nan 0.000 0.481 81 L N -1.267 119.924 121.223 -0.053 0.000 2.145 81 L HA 0.013 4.353 4.340 0.001 0.000 0.201 81 L C 2.366 179.349 176.870 0.187 0.000 1.075 81 L CA 0.647 55.545 54.840 0.096 0.000 0.773 81 L CB -0.544 41.469 42.059 -0.078 0.000 0.936 81 L HN 0.184 nan 8.230 nan 0.000 0.451 82 L N 0.294 121.562 121.223 0.074 0.000 2.042 82 L HA -0.162 4.178 4.340 0.001 0.000 0.210 82 L C -0.137 176.768 176.870 0.059 0.000 1.076 82 L CA 1.596 56.478 54.840 0.070 0.000 0.749 82 L CB -1.618 40.459 42.059 0.029 0.000 0.893 82 L HN 0.217 nan 8.230 nan 0.000 0.432 83 P HA -0.157 nan 4.420 nan 0.000 0.218 83 P C 1.658 178.941 177.300 -0.027 0.000 1.148 83 P CA 1.394 64.494 63.100 -0.000 0.000 0.822 83 P CB 0.112 31.805 31.700 -0.012 0.000 0.784 84 L N -3.999 117.209 121.223 -0.025 0.000 2.463 84 L HA 0.165 4.506 4.340 0.001 0.000 0.219 84 L C 0.495 177.074 176.870 -0.485 0.000 1.088 84 L CA 0.118 54.815 54.840 -0.239 0.000 0.849 84 L CB -0.078 41.806 42.059 -0.291 0.000 1.012 84 L HN -0.129 nan 8.230 nan 0.000 0.468 85 F N -1.166 118.786 119.950 0.003 0.000 2.495 85 F HA 0.396 4.923 4.527 -0.000 0.000 0.327 85 F C 1.363 177.173 175.800 0.018 0.000 1.103 85 F CA -0.792 57.220 58.000 0.020 0.000 0.949 85 F CB 1.409 40.428 39.000 0.033 0.000 1.142 85 F HN -0.293 nan 8.300 nan 0.000 0.457 86 R N 0.714 121.311 120.500 0.162 0.000 2.081 86 R HA -0.041 4.299 4.340 0.001 0.000 0.235 86 R C -0.263 176.103 176.300 0.110 0.000 1.131 86 R CA 1.294 57.454 56.100 0.101 0.000 0.960 86 R CB 0.086 30.430 30.300 0.073 0.000 0.856 86 R HN 0.691 nan 8.270 nan 0.000 0.436 87 E N -0.562 119.726 120.200 0.147 0.000 2.369 87 E HA 0.441 4.791 4.350 0.001 0.000 0.270 87 E C -1.473 175.200 176.600 0.122 0.000 0.909 87 E CA -0.753 55.712 56.400 0.109 0.000 0.775 87 E CB 3.115 32.867 29.700 0.088 0.000 1.270 87 E HN -0.215 nan 8.360 nan 0.000 0.445 88 V N 1.571 121.520 119.914 0.058 0.000 2.760 88 V HA 0.299 4.419 4.120 0.001 0.000 0.309 88 V C -1.103 174.983 176.094 -0.014 0.000 1.077 88 V CA -0.952 61.358 62.300 0.017 0.000 0.910 88 V CB 2.180 33.987 31.823 -0.028 0.000 1.008 88 V HN 0.622 nan 8.190 nan 0.000 0.424 89 D N 3.544 123.971 120.400 0.045 0.000 2.163 89 D HA 0.686 5.327 4.640 0.001 0.000 0.248 89 D C -0.430 175.848 176.300 -0.036 0.000 1.035 89 D CA -0.203 53.827 54.000 0.051 0.000 0.872 89 D CB 1.867 42.909 40.800 0.404 0.000 1.183 89 D HN 0.372 nan 8.370 nan 0.000 0.445 90 M N 1.241 120.779 119.600 -0.103 0.000 2.383 90 M HA 0.453 4.933 4.480 0.001 0.000 0.325 90 M C -0.863 175.450 176.300 0.021 0.000 1.092 90 M CA -1.104 54.157 55.300 -0.066 0.000 0.961 90 M CB 2.634 35.169 32.600 -0.107 0.000 1.672 90 M HN 0.024 nan 8.290 nan 0.000 0.438 91 V N 3.031 122.908 119.914 -0.062 0.000 2.638 91 V HA 0.657 4.777 4.120 0.001 0.000 0.306 91 V C -1.730 174.266 176.094 -0.163 0.000 1.052 91 V CA -0.049 62.138 62.300 -0.188 0.000 0.885 91 V CB 1.955 33.346 31.823 -0.721 0.000 0.999 91 V HN 0.960 nan 8.190 nan 0.000 0.424 92 D N 3.527 123.855 120.400 -0.120 0.000 2.654 92 D HA 0.291 4.932 4.640 0.001 0.000 0.231 92 D C 0.756 176.992 176.300 -0.105 0.000 1.239 92 D CA -0.221 53.717 54.000 -0.104 0.000 0.790 92 D CB 2.292 43.081 40.800 -0.018 0.000 1.480 92 D HN 0.576 nan 8.370 nan 0.000 0.442 93 I N -1.036 119.452 120.570 -0.136 0.000 2.761 93 I HA 0.085 4.255 4.170 0.001 0.000 0.261 93 I C 0.571 176.611 176.117 -0.129 0.000 1.198 93 I CA 0.551 61.776 61.300 -0.125 0.000 1.482 93 I CB -0.036 37.886 38.000 -0.130 0.000 1.100 93 I HN 0.034 nan 8.210 nan 0.000 0.445 94 T N 2.163 116.615 114.554 -0.170 0.000 2.832 94 T HA 0.138 4.488 4.350 0.001 0.000 0.313 94 T C 0.871 175.423 174.700 -0.246 0.000 1.035 94 T CA -0.239 61.671 62.100 -0.316 0.000 0.950 94 T CB 1.428 69.853 68.868 -0.738 0.000 0.984 94 T HN 0.309 nan 8.240 nan 0.000 0.486 95 E N 2.504 122.600 120.200 -0.173 0.000 2.097 95 E HA -0.229 4.121 4.350 0.001 0.000 0.196 95 E C 1.064 177.602 176.600 -0.102 0.000 1.000 95 E CA 1.427 57.765 56.400 -0.104 0.000 0.804 95 E CB 0.174 29.825 29.700 -0.082 0.000 0.740 95 E HN 0.498 nan 8.360 nan 0.000 0.454 96 D N -0.358 119.941 120.400 -0.169 0.000 2.182 96 D HA -0.167 4.473 4.640 0.001 0.000 0.201 96 D C 1.604 177.942 176.300 0.063 0.000 0.986 96 D CA 0.803 54.747 54.000 -0.093 0.000 0.847 96 D CB -0.239 40.484 40.800 -0.129 0.000 0.942 96 D HN 0.247 nan 8.370 nan 0.000 0.467 97 F N 0.517 120.448 119.950 -0.031 0.000 2.146 97 F HA 0.013 4.540 4.527 0.000 0.000 0.298 97 F C 2.385 178.167 175.800 -0.029 0.000 1.096 97 F CA 0.303 58.279 58.000 -0.039 0.000 1.275 97 F CB -1.073 37.892 39.000 -0.057 0.000 1.008 97 F HN -0.032 nan 8.300 nan 0.000 0.480 98 L N -0.982 120.337 121.223 0.159 0.000 2.141 98 L HA -0.149 4.192 4.340 0.001 0.000 0.209 98 L C 2.353 179.173 176.870 -0.084 0.000 1.094 98 L CA 0.418 55.314 54.840 0.094 0.000 0.763 98 L CB -0.761 41.359 42.059 0.101 0.000 0.908 98 L HN -0.059 nan 8.230 nan 0.000 0.437 99 V N -0.379 119.494 119.914 -0.069 0.000 2.261 99 V HA -0.316 3.805 4.120 0.001 0.000 0.246 99 V C 2.496 178.561 176.094 -0.049 0.000 1.047 99 V CA 1.905 64.143 62.300 -0.104 0.000 1.015 99 V CB -0.486 31.300 31.823 -0.062 0.000 0.642 99 V HN 0.413 nan 8.190 nan 0.000 0.446 100 Q N 0.461 120.279 119.800 0.029 0.000 2.135 100 Q HA -0.177 4.164 4.340 0.001 0.000 0.204 100 Q C 2.123 178.179 176.000 0.093 0.000 0.981 100 Q CA 2.105 57.946 55.803 0.062 0.000 0.856 100 Q CB -0.726 28.062 28.738 0.083 0.000 0.902 100 Q HN 0.614 nan 8.270 nan 0.000 0.425 101 A N 0.541 123.421 122.820 0.100 0.000 1.917 101 A HA -0.289 4.031 4.320 0.001 0.000 0.219 101 A C 1.966 179.663 177.584 0.188 0.000 1.182 101 A CA 2.009 54.165 52.037 0.199 0.000 0.633 101 A CB -0.554 18.617 19.000 0.285 0.000 0.819 101 A HN 0.446 nan 8.150 nan 0.000 0.448 102 K N -1.186 119.225 120.400 0.019 0.000 2.147 102 K HA -0.099 4.221 4.320 0.001 0.000 0.205 102 K C 2.036 178.666 176.600 0.050 0.000 1.049 102 K CA 1.715 58.002 56.287 -0.000 0.000 0.936 102 K CB -0.282 32.121 32.500 -0.161 0.000 0.722 102 K HN 0.522 nan 8.250 nan 0.000 0.446 103 T N 0.034 114.626 114.554 0.062 0.000 2.814 103 T HA -0.122 4.228 4.350 0.001 0.000 0.254 103 T C 1.479 176.240 174.700 0.103 0.000 1.037 103 T CA 0.806 62.947 62.100 0.070 0.000 1.143 103 T CB -0.416 68.492 68.868 0.066 0.000 0.866 103 T HN 0.212 nan 8.240 nan 0.000 0.431 104 Y N 2.032 122.345 120.300 0.023 0.000 2.114 104 Y HA -0.138 4.412 4.550 0.001 0.000 0.282 104 Y C 1.923 177.841 175.900 0.031 0.000 1.165 104 Y CA 1.290 59.404 58.100 0.025 0.000 1.148 104 Y CB -0.581 37.894 38.460 0.025 0.000 0.972 104 Y HN 0.135 nan 8.280 nan 0.000 0.504 105 L N -0.551 120.700 121.223 0.047 0.000 2.291 105 L HA 0.066 4.407 4.340 0.001 0.000 0.214 105 L C 1.838 178.676 176.870 -0.053 0.000 1.120 105 L CA 0.468 55.292 54.840 -0.027 0.000 0.799 105 L CB -1.272 40.852 42.059 0.109 0.000 0.925 105 L HN 0.523 nan 8.230 nan 0.000 0.446 106 G N 0.866 109.651 108.800 -0.024 0.000 2.564 106 G HA2 -0.467 3.493 3.960 0.001 0.000 0.273 106 G HA3 -0.467 3.493 3.960 0.001 0.000 0.273 106 G C 0.650 175.549 174.900 -0.001 0.000 1.242 106 G CA 0.731 45.817 45.100 -0.023 0.000 0.951 106 G HN 0.317 nan 8.290 nan 0.000 0.564 107 E N -0.141 120.053 120.200 -0.009 0.000 2.058 107 E HA -0.129 4.221 4.350 0.001 0.000 0.194 107 E C 2.342 178.946 176.600 0.007 0.000 0.997 107 E CA 2.334 58.734 56.400 0.001 0.000 0.801 107 E CB -0.250 29.447 29.700 -0.006 0.000 0.746 107 E HN 0.485 nan 8.360 nan 0.000 0.450 108 E N -0.352 119.847 120.200 -0.003 0.000 2.204 108 E HA -0.110 4.240 4.350 0.001 0.000 0.195 108 E C 2.015 178.627 176.600 0.019 0.000 0.990 108 E CA 1.033 57.434 56.400 0.003 0.000 0.821 108 E CB -0.641 29.053 29.700 -0.009 0.000 0.750 108 E HN 0.468 nan 8.360 nan 0.000 0.477 109 G N 1.351 110.171 108.800 0.032 0.000 2.470 109 G HA2 -0.258 3.703 3.960 0.001 0.000 0.220 109 G HA3 -0.258 3.703 3.960 0.001 0.000 0.220 109 G C 1.475 176.427 174.900 0.086 0.000 1.121 109 G CA 0.326 45.470 45.100 0.073 0.000 0.766 109 G HN 0.239 nan 8.290 nan 0.000 0.553 110 K N 0.043 120.480 120.400 0.061 0.000 2.360 110 K HA -0.055 4.265 4.320 0.001 0.000 0.201 110 K C 1.929 178.554 176.600 0.042 0.000 1.046 110 K CA 0.593 56.914 56.287 0.058 0.000 0.940 110 K CB -0.027 32.496 32.500 0.039 0.000 0.748 110 K HN 0.262 nan 8.250 nan 0.000 0.465 111 R N 0.435 120.953 120.500 0.030 0.000 2.388 111 R HA 0.112 4.453 4.340 0.001 0.000 0.247 111 R C -0.215 176.082 176.300 -0.004 0.000 0.931 111 R CA -0.167 55.945 56.100 0.020 0.000 1.082 111 R CB 0.540 30.856 30.300 0.027 0.000 1.135 111 R HN -0.141 nan 8.270 nan 0.000 0.525 112 V N 1.975 121.866 119.914 -0.039 0.000 2.427 112 V HA 0.080 4.200 4.120 0.001 0.000 0.268 112 V C 1.473 177.471 176.094 -0.159 0.000 1.046 112 V CA 0.023 62.223 62.300 -0.167 0.000 0.970 112 V CB 1.116 32.706 31.823 -0.388 0.000 1.001 112 V HN 0.293 nan 8.190 nan 0.000 0.476 113 R N 4.514 124.939 120.500 -0.125 0.000 2.057 113 R HA 0.030 4.371 4.340 0.001 0.000 0.229 113 R C 0.261 176.474 176.300 -0.145 0.000 1.136 113 R CA 1.190 57.246 56.100 -0.073 0.000 0.952 113 R CB 0.251 30.549 30.300 -0.003 0.000 0.848 113 R HN 0.821 nan 8.270 nan 0.000 0.430 114 N N -1.287 117.245 118.700 -0.281 0.000 2.225 114 N HA 0.212 4.952 4.740 0.001 0.000 0.298 114 N C -1.956 173.175 175.510 -0.632 0.000 1.076 114 N CA -0.566 52.187 53.050 -0.496 0.000 0.792 114 N CB 1.867 39.821 38.487 -0.888 0.000 1.498 114 N HN 0.024 nan 8.380 nan 0.000 0.474 115 Y N 1.403 121.462 120.300 -0.402 0.000 2.369 115 Y HA 0.410 4.961 4.550 0.001 0.000 0.337 115 Y C -0.833 174.885 175.900 -0.303 0.000 0.961 115 Y CA -0.590 57.357 58.100 -0.254 0.000 1.186 115 Y CB 0.403 38.792 38.460 -0.118 0.000 1.139 115 Y HN 0.430 nan 8.280 nan 0.000 0.494 116 F N 2.462 122.454 119.950 0.070 0.000 2.361 116 F HA 0.302 4.829 4.527 -0.000 0.000 0.364 116 F C 0.177 175.948 175.800 -0.049 0.000 1.120 116 F CA -1.057 56.952 58.000 0.014 0.000 1.102 116 F CB 0.796 39.739 39.000 -0.095 0.000 1.183 116 F HN 0.399 nan 8.300 nan 0.000 0.476 117 C N 5.495 124.891 119.300 0.160 0.000 2.227 117 C HA 0.740 5.200 4.460 0.001 0.000 0.333 117 C C -0.260 174.755 174.990 0.042 0.000 1.145 117 C CA -0.525 58.528 59.018 0.059 0.000 1.643 117 C CB -1.556 26.203 27.740 0.033 0.000 2.185 117 C HN 0.944 nan 8.230 nan 0.000 0.497 118 C N 4.459 123.741 119.300 -0.029 0.000 3.283 118 C HA 0.695 5.155 4.460 0.001 0.000 0.359 118 C C 0.343 175.259 174.990 -0.123 0.000 1.160 118 C CA 0.074 59.068 59.018 -0.039 0.000 1.232 118 C CB 0.778 28.540 27.740 0.036 0.000 1.571 118 C HN 1.130 nan 8.230 nan 0.000 0.522 119 G N 3.334 112.061 108.800 -0.122 0.000 2.442 119 G HA2 0.421 4.382 3.960 0.001 0.000 0.249 119 G HA3 0.421 4.382 3.960 0.001 0.000 0.249 119 G C 0.782 175.560 174.900 -0.204 0.000 1.263 119 G CA -0.473 44.517 45.100 -0.183 0.000 0.846 119 G HN 0.953 nan 8.290 nan 0.000 0.555 120 L N 1.251 122.290 121.223 -0.306 0.000 2.131 120 L HA -0.151 4.189 4.340 0.001 0.000 0.210 120 L C 3.103 179.763 176.870 -0.350 0.000 1.092 120 L CA 1.266 55.797 54.840 -0.515 0.000 0.759 120 L CB -0.284 41.183 42.059 -0.988 0.000 0.903 120 L HN 0.695 nan 8.230 nan 0.000 0.435 121 Q N -0.483 119.135 119.800 -0.303 0.000 2.364 121 Q HA -0.191 4.149 4.340 0.001 0.000 0.207 121 Q C 0.396 176.232 176.000 -0.273 0.000 0.970 121 Q CA 1.432 57.030 55.803 -0.341 0.000 0.888 121 Q CB -0.236 28.115 28.738 -0.645 0.000 0.951 121 Q HN 0.506 nan 8.270 nan 0.000 0.469 122 D N -0.547 119.754 120.400 -0.166 0.000 2.431 122 D HA 0.158 4.798 4.640 0.001 0.000 0.213 122 D C -0.892 175.443 176.300 0.058 0.000 1.130 122 D CA -0.182 53.772 54.000 -0.077 0.000 0.834 122 D CB 0.089 40.833 40.800 -0.094 0.000 0.985 122 D HN 0.094 nan 8.370 nan 0.000 0.504 123 F N 1.608 121.514 119.950 -0.072 0.000 2.420 123 F HA 0.348 4.875 4.527 0.000 0.000 0.342 123 F C -0.163 175.677 175.800 0.067 0.000 1.113 123 F CA -0.307 57.677 58.000 -0.027 0.000 1.059 123 F CB 1.574 40.557 39.000 -0.029 0.000 1.128 123 F HN -0.406 nan 8.300 nan 0.000 0.475 124 T N 7.808 121.992 114.554 -0.617 0.000 2.912 124 T HA 0.310 4.661 4.350 0.001 0.000 0.326 124 T C -2.713 171.496 174.700 -0.820 0.000 1.080 124 T CA -1.231 60.573 62.100 -0.494 0.000 1.000 124 T CB 0.989 69.695 68.868 -0.270 0.000 1.008 124 T HN 0.312 nan 8.240 nan 0.000 0.473 125 P HA 0.226 nan 4.420 nan 0.000 0.271 125 P C -0.186 176.969 177.300 -0.243 0.000 1.216 125 P CA -0.369 62.483 63.100 -0.413 0.000 0.771 125 P CB 0.853 32.543 31.700 -0.017 0.000 0.864 126 E N 3.924 124.003 120.200 -0.201 0.000 2.366 126 E HA 0.251 4.601 4.350 0.001 0.000 0.266 126 E C -2.035 174.483 176.600 -0.136 0.000 1.051 126 E CA -2.248 54.057 56.400 -0.159 0.000 0.884 126 E CB -0.680 28.943 29.700 -0.128 0.000 1.006 126 E HN 0.342 nan 8.360 nan 0.000 0.417 127 P HA -0.116 nan 4.420 nan 0.000 0.266 127 P C -0.100 177.138 177.300 -0.103 0.000 1.186 127 P CA 0.621 63.666 63.100 -0.090 0.000 0.767 127 P CB 0.278 31.935 31.700 -0.071 0.000 0.820 128 D N 0.775 121.122 120.400 -0.088 0.000 2.723 128 D HA -0.142 4.498 4.640 0.001 0.000 0.236 128 D C 0.231 176.444 176.300 -0.144 0.000 1.138 128 D CA 1.272 55.220 54.000 -0.086 0.000 0.676 128 D CB -1.336 39.426 40.800 -0.063 0.000 1.069 128 D HN 0.227 nan 8.370 nan 0.000 0.430 129 S N -1.409 114.143 115.700 -0.246 0.000 2.545 129 S HA 0.151 4.621 4.470 0.001 0.000 0.232 129 S C 0.118 174.379 174.600 -0.565 0.000 1.070 129 S CA 0.078 57.961 58.200 -0.529 0.000 0.923 129 S CB 0.565 63.195 63.200 -0.950 0.000 0.806 129 S HN 0.325 nan 8.310 nan 0.000 0.506 130 Y N 1.664 121.971 120.300 0.012 0.000 2.425 130 Y HA 0.449 5.000 4.550 0.002 0.000 0.344 130 Y C 0.494 176.404 175.900 0.015 0.000 0.969 130 Y CA -1.611 56.495 58.100 0.009 0.000 1.052 130 Y CB 1.042 39.498 38.460 -0.008 0.000 1.215 130 Y HN -0.061 nan 8.280 nan 0.000 0.451 131 D N 1.078 121.604 120.400 0.209 0.000 2.183 131 D HA 0.053 4.694 4.640 0.001 0.000 0.205 131 D C -0.266 176.119 176.300 0.141 0.000 0.962 131 D CA 1.265 55.380 54.000 0.193 0.000 0.849 131 D CB 0.713 41.706 40.800 0.323 0.000 0.978 131 D HN 0.161 nan 8.370 nan 0.000 0.488 132 V N 1.463 121.386 119.914 0.016 0.000 2.686 132 V HA 0.351 4.472 4.120 0.001 0.000 0.306 132 V C -0.425 175.611 176.094 -0.096 0.000 1.065 132 V CA -0.670 61.602 62.300 -0.047 0.000 0.894 132 V CB 2.743 34.511 31.823 -0.091 0.000 1.004 132 V HN -0.100 nan 8.190 nan 0.000 0.424 133 I N 4.228 124.771 120.570 -0.045 0.000 2.355 133 I HA 0.337 4.507 4.170 0.001 0.000 0.288 133 I C -0.795 175.331 176.117 0.015 0.000 0.999 133 I CA -0.220 61.034 61.300 -0.077 0.000 1.163 133 I CB 1.249 39.191 38.000 -0.097 0.000 1.316 133 I HN 0.601 nan 8.210 nan 0.000 0.454 134 W N 8.736 129.956 121.300 -0.133 0.000 2.349 134 W HA 0.565 5.225 4.660 -0.000 0.000 0.309 134 W C -1.353 175.139 176.519 -0.046 0.000 1.083 134 W CA -0.631 56.664 57.345 -0.083 0.000 1.224 134 W CB 1.390 30.791 29.460 -0.098 0.000 1.256 134 W HN 0.330 nan 8.180 nan 0.000 0.461 135 I N 5.673 126.088 120.570 -0.257 0.000 2.495 135 I HA 0.164 4.334 4.170 0.001 0.000 0.277 135 I C -0.319 175.692 176.117 -0.178 0.000 1.045 135 I CA -0.435 60.813 61.300 -0.086 0.000 1.135 135 I CB 1.636 39.635 38.000 -0.003 0.000 1.241 135 I HN 0.291 nan 8.210 nan 0.000 0.469 136 Q N 6.007 125.785 119.800 -0.036 0.000 2.337 136 Q HA 0.285 4.626 4.340 0.001 0.000 0.270 136 Q C -0.990 175.055 176.000 0.075 0.000 1.043 136 Q CA -0.430 55.310 55.803 -0.105 0.000 0.794 136 Q CB 1.459 30.188 28.738 -0.015 0.000 1.281 136 Q HN 0.509 nan 8.270 nan 0.000 0.446 137 W N 3.186 124.526 121.300 0.068 0.000 5.770 137 W HA -0.184 4.477 4.660 0.001 0.000 0.389 137 W C -0.196 176.381 176.519 0.096 0.000 1.469 137 W CA 0.937 58.332 57.345 0.082 0.000 0.975 137 W CB -1.848 27.672 29.460 0.101 0.000 2.622 137 W HN 0.558 nan 8.180 nan 0.000 1.500 138 V N -0.164 119.894 119.914 0.239 0.000 3.283 138 V HA -0.024 4.096 4.120 0.001 0.000 0.265 138 V C 1.856 178.053 176.094 0.172 0.000 1.672 138 V CA 0.864 63.297 62.300 0.222 0.000 1.020 138 V CB -0.005 31.889 31.823 0.117 0.000 0.854 138 V HN 0.128 nan 8.190 nan 0.000 0.408 139 I N -0.322 120.320 120.570 0.119 0.000 2.454 139 I HA 0.064 4.234 4.170 0.001 0.000 0.254 139 I C 2.025 178.207 176.117 0.108 0.000 1.156 139 I CA 2.098 63.459 61.300 0.101 0.000 1.433 139 I CB -0.961 37.077 38.000 0.064 0.000 1.082 139 I HN 0.251 nan 8.210 nan 0.000 0.432 140 G N 0.156 108.998 108.800 0.070 0.000 2.559 140 G HA2 -0.171 3.790 3.960 0.001 0.000 0.216 140 G HA3 -0.171 3.790 3.960 0.001 0.000 0.216 140 G C 1.331 176.266 174.900 0.058 0.000 1.126 140 G CA 0.357 45.472 45.100 0.025 0.000 0.778 140 G HN 0.523 nan 8.290 nan 0.000 0.543 141 H N -0.960 118.228 119.070 0.196 0.000 2.539 141 H HA 0.231 4.787 4.556 0.000 0.000 0.267 141 H C 0.002 175.529 175.328 0.333 0.000 0.982 141 H CA 0.102 56.243 56.048 0.156 0.000 1.146 141 H CB 0.495 30.315 29.762 0.097 0.000 1.382 141 H HN 0.160 nan 8.280 nan 0.000 0.577 142 L N 0.853 122.348 121.223 0.453 0.000 2.334 142 L HA 0.174 4.514 4.340 0.001 0.000 0.273 142 L C 0.943 178.007 176.870 0.324 0.000 1.013 142 L CA -0.667 54.476 54.840 0.505 0.000 0.816 142 L CB 1.676 43.941 42.059 0.344 0.000 1.278 142 L HN 0.040 nan 8.230 nan 0.000 0.431 143 T N -2.562 112.149 114.554 0.262 0.000 2.802 143 T HA 0.067 4.418 4.350 0.001 0.000 0.305 143 T C 0.780 175.475 174.700 -0.007 0.000 1.053 143 T CA -0.506 61.557 62.100 -0.061 0.000 1.058 143 T CB 0.475 69.230 68.868 -0.188 0.000 0.988 143 T HN 0.537 nan 8.240 nan 0.000 0.539 144 D N 0.098 120.450 120.400 -0.080 0.000 2.116 144 D HA -0.164 4.477 4.640 0.001 0.000 0.193 144 D C 2.010 178.302 176.300 -0.014 0.000 0.998 144 D CA 1.665 55.638 54.000 -0.045 0.000 0.836 144 D CB -0.313 40.442 40.800 -0.075 0.000 0.951 144 D HN 0.808 nan 8.370 nan 0.000 0.449 145 Q N -0.479 119.286 119.800 -0.058 0.000 2.079 145 Q HA -0.154 4.187 4.340 0.001 0.000 0.200 145 Q C 1.988 178.039 176.000 0.085 0.000 0.974 145 Q CA 1.206 56.992 55.803 -0.028 0.000 0.840 145 Q CB -0.020 28.665 28.738 -0.088 0.000 0.898 145 Q HN 0.547 nan 8.270 nan 0.000 0.430 146 H N -0.588 118.549 119.070 0.111 0.000 2.389 146 H HA -0.136 4.421 4.556 0.001 0.000 0.299 146 H C 2.016 177.446 175.328 0.170 0.000 1.081 146 H CA 0.834 56.971 56.048 0.149 0.000 1.345 146 H CB 0.227 30.115 29.762 0.210 0.000 1.393 146 H HN 0.204 nan 8.280 nan 0.000 0.520 147 L N 1.077 122.456 121.223 0.261 0.000 1.994 147 L HA -0.127 4.213 4.340 0.001 0.000 0.208 147 L C 2.500 179.478 176.870 0.180 0.000 1.071 147 L CA 1.839 56.809 54.840 0.217 0.000 0.745 147 L CB -0.965 41.173 42.059 0.132 0.000 0.892 147 L HN 0.217 nan 8.230 nan 0.000 0.431 148 A N -0.826 122.057 122.820 0.106 0.000 1.917 148 A HA -0.266 4.054 4.320 0.001 0.000 0.219 148 A C 2.176 179.805 177.584 0.075 0.000 1.182 148 A CA 2.109 54.181 52.037 0.059 0.000 0.633 148 A CB -0.687 18.328 19.000 0.026 0.000 0.819 148 A HN 0.649 nan 8.150 nan 0.000 0.448 149 E N -1.687 118.587 120.200 0.124 0.000 2.072 149 E HA -0.104 4.246 4.350 0.001 0.000 0.190 149 E C 1.778 178.456 176.600 0.129 0.000 0.982 149 E CA 1.011 57.480 56.400 0.114 0.000 0.803 149 E CB -0.261 29.528 29.700 0.148 0.000 0.755 149 E HN 0.654 nan 8.360 nan 0.000 0.453 150 F N 1.715 121.695 119.950 0.051 0.000 2.095 150 F HA -0.199 4.328 4.527 0.001 0.000 0.298 150 F C 1.869 177.681 175.800 0.020 0.000 1.104 150 F CA 1.382 59.406 58.000 0.040 0.000 1.232 150 F CB -0.227 38.813 39.000 0.066 0.000 0.987 150 F HN -0.079 nan 8.300 nan 0.000 0.475 151 L N -0.214 120.967 121.223 -0.070 0.000 2.083 151 L HA -0.197 4.144 4.340 0.001 0.000 0.209 151 L C 2.672 179.437 176.870 -0.175 0.000 1.083 151 L CA 1.241 55.975 54.840 -0.176 0.000 0.752 151 L CB -0.622 41.404 42.059 -0.054 0.000 0.899 151 L HN 0.069 nan 8.230 nan 0.000 0.433 152 R N -0.228 120.211 120.500 -0.102 0.000 2.081 152 R HA -0.117 4.223 4.340 0.001 0.000 0.235 152 R C 2.446 178.672 176.300 -0.123 0.000 1.131 152 R CA 1.109 57.157 56.100 -0.088 0.000 0.960 152 R CB -0.275 29.999 30.300 -0.044 0.000 0.856 152 R HN 0.380 nan 8.270 nan 0.000 0.436 153 R N 0.141 120.548 120.500 -0.155 0.000 2.073 153 R HA -0.129 4.211 4.340 0.001 0.000 0.234 153 R C 2.509 178.661 176.300 -0.247 0.000 1.134 153 R CA 1.660 57.650 56.100 -0.184 0.000 0.952 153 R CB -0.670 29.534 30.300 -0.160 0.000 0.850 153 R HN 0.270 nan 8.270 nan 0.000 0.433 154 C N 1.005 120.060 119.300 -0.407 0.000 2.398 154 C HA -0.151 4.309 4.460 0.001 0.000 0.276 154 C C 2.686 177.576 174.990 -0.168 0.000 1.222 154 C CA 0.815 59.628 59.018 -0.341 0.000 1.746 154 C CB -0.757 26.698 27.740 -0.475 0.000 2.039 154 C HN 0.513 nan 8.230 nan 0.000 0.470 155 K N 0.657 120.967 120.400 -0.151 0.000 2.032 155 K HA -0.147 4.174 4.320 0.001 0.000 0.209 155 K C 2.063 178.621 176.600 -0.070 0.000 1.048 155 K CA 1.907 58.139 56.287 -0.091 0.000 0.927 155 K CB -0.613 31.839 32.500 -0.080 0.000 0.712 155 K HN 0.529 nan 8.250 nan 0.000 0.441 156 G N 0.056 108.807 108.800 -0.082 0.000 2.498 156 G HA2 -0.225 3.736 3.960 0.001 0.000 0.219 156 G HA3 -0.225 3.736 3.960 0.001 0.000 0.219 156 G C 1.332 176.195 174.900 -0.062 0.000 1.119 156 G CA 1.084 46.143 45.100 -0.068 0.000 0.766 156 G HN 0.513 nan 8.290 nan 0.000 0.552 157 S N -0.693 114.974 115.700 -0.055 0.000 2.556 157 S HA 0.361 4.831 4.470 0.001 0.000 0.216 157 S C 0.784 175.390 174.600 0.010 0.000 0.970 157 S CA -0.574 57.611 58.200 -0.026 0.000 0.912 157 S CB -0.006 63.213 63.200 0.032 0.000 0.790 157 S HN 0.141 nan 8.310 nan 0.000 0.504 158 L N 2.746 123.975 121.223 0.010 0.000 2.416 158 L HA 0.324 4.665 4.340 0.001 0.000 0.272 158 L C 1.028 177.906 176.870 0.013 0.000 1.161 158 L CA -0.453 54.406 54.840 0.031 0.000 0.845 158 L CB 0.478 42.544 42.059 0.012 0.000 1.119 158 L HN 0.178 nan 8.230 nan 0.000 0.464 159 R N 2.844 123.362 120.500 0.030 0.000 2.707 159 R HA 0.238 4.578 4.340 0.001 0.000 0.270 159 R C -2.193 174.124 176.300 0.029 0.000 1.083 159 R CA -1.656 54.457 56.100 0.022 0.000 1.182 159 R CB 0.058 30.380 30.300 0.037 0.000 1.084 159 R HN 0.327 nan 8.270 nan 0.000 0.528 160 P HA -0.083 nan 4.420 nan 0.000 0.262 160 P C -0.523 176.803 177.300 0.043 0.000 1.182 160 P CA 0.583 63.699 63.100 0.027 0.000 0.761 160 P CB 0.326 32.039 31.700 0.022 0.000 0.795 161 N N -0.598 118.128 118.700 0.045 0.000 2.900 161 N HA -0.143 4.598 4.740 0.001 0.000 0.240 161 N C 0.686 176.238 175.510 0.070 0.000 0.953 161 N CA 1.595 54.682 53.050 0.062 0.000 0.950 161 N CB -1.934 36.596 38.487 0.072 0.000 1.102 161 N HN 0.629 nan 8.380 nan 0.000 0.593 162 G N 0.710 109.544 108.800 0.057 0.000 2.594 162 G HA2 0.498 4.458 3.960 0.001 0.000 0.243 162 G HA3 0.498 4.458 3.960 0.001 0.000 0.243 162 G C 0.510 175.415 174.900 0.007 0.000 1.229 162 G CA -0.075 45.059 45.100 0.057 0.000 0.843 162 G HN 0.461 nan 8.290 nan 0.000 0.578 163 I N -1.734 118.823 120.570 -0.023 0.000 2.828 163 I HA 0.675 4.846 4.170 0.001 0.000 0.302 163 I C -0.877 175.185 176.117 -0.091 0.000 1.101 163 I CA -1.417 59.816 61.300 -0.111 0.000 1.031 163 I CB 2.415 40.227 38.000 -0.313 0.000 1.231 163 I HN 0.264 nan 8.210 nan 0.000 0.427 164 I N 4.332 124.835 120.570 -0.111 0.000 2.392 164 I HA 0.466 4.636 4.170 0.001 0.000 0.295 164 I C -0.576 175.449 176.117 -0.153 0.000 0.985 164 I CA -0.951 60.281 61.300 -0.113 0.000 1.221 164 I CB 1.949 39.885 38.000 -0.107 0.000 1.366 164 I HN 0.312 nan 8.210 nan 0.000 0.467 165 V N 7.240 127.012 119.914 -0.236 0.000 2.409 165 V HA 0.434 4.554 4.120 0.001 0.000 0.291 165 V C -0.046 175.748 176.094 -0.501 0.000 1.020 165 V CA -0.505 61.549 62.300 -0.409 0.000 0.848 165 V CB 1.675 33.014 31.823 -0.807 0.000 0.990 165 V HN 0.460 nan 8.190 nan 0.000 0.430 166 I N 4.859 125.257 120.570 -0.287 0.000 2.336 166 I HA 0.481 4.652 4.170 0.001 0.000 0.292 166 I C -0.008 175.937 176.117 -0.286 0.000 0.991 166 I CA -0.304 60.865 61.300 -0.217 0.000 1.227 166 I CB 1.314 39.315 38.000 0.003 0.000 1.366 166 I HN 0.527 nan 8.210 nan 0.000 0.466 167 K N 6.026 126.174 120.400 -0.420 0.000 2.502 167 K HA 0.463 4.783 4.320 0.001 0.000 0.254 167 K C -1.637 174.704 176.600 -0.433 0.000 0.947 167 K CA -0.439 55.578 56.287 -0.451 0.000 0.834 167 K CB 1.434 33.595 32.500 -0.565 0.000 1.112 167 K HN 0.562 nan 8.250 nan 0.000 0.427 168 D N 1.591 121.847 120.400 -0.239 0.000 2.710 168 D HA 0.142 4.783 4.640 0.001 0.000 0.276 168 D C -1.249 175.154 176.300 0.172 0.000 1.267 168 D CA -0.571 53.390 54.000 -0.065 0.000 0.772 168 D CB 1.484 42.308 40.800 0.040 0.000 1.299 168 D HN 0.552 nan 8.370 nan 0.000 0.421 169 N N 1.134 120.032 118.700 0.330 0.000 2.458 169 N HA 0.134 4.874 4.740 0.001 0.000 0.258 169 N C -0.120 175.404 175.510 0.023 0.000 1.219 169 N CA 0.325 53.512 53.050 0.229 0.000 0.902 169 N CB 0.481 39.061 38.487 0.154 0.000 1.076 169 N HN 0.347 nan 8.380 nan 0.000 0.455 170 M N 1.238 120.870 119.600 0.053 0.000 2.311 170 M HA 0.413 4.893 4.480 0.001 0.000 0.325 170 M C 0.093 176.314 176.300 -0.130 0.000 1.061 170 M CA -1.023 54.248 55.300 -0.048 0.000 0.957 170 M CB 1.536 34.138 32.600 0.003 0.000 1.646 170 M HN 0.453 nan 8.290 nan 0.000 0.434 171 A N 2.740 125.424 122.820 -0.226 0.000 2.332 171 A HA 0.334 4.655 4.320 0.001 0.000 0.258 171 A C 1.064 178.620 177.584 -0.047 0.000 1.087 171 A CA -0.247 51.715 52.037 -0.124 0.000 0.802 171 A CB 0.553 19.475 19.000 -0.130 0.000 1.042 171 A HN 0.866 nan 8.150 nan 0.000 0.489 172 Q N 0.019 119.817 119.800 -0.003 0.000 2.084 172 Q HA -0.084 4.256 4.340 0.001 0.000 0.202 172 Q C 0.304 176.282 176.000 -0.037 0.000 0.978 172 Q CA 1.587 57.362 55.803 -0.047 0.000 0.844 172 Q CB 0.124 28.838 28.738 -0.040 0.000 0.898 172 Q HN 0.839 nan 8.270 nan 0.000 0.426 173 E N -1.787 118.399 120.200 -0.023 0.000 2.335 173 E HA 0.419 4.769 4.350 0.001 0.000 0.280 173 E C -0.608 175.975 176.600 -0.029 0.000 0.918 173 E CA 0.202 56.586 56.400 -0.028 0.000 0.765 173 E CB 1.450 31.138 29.700 -0.019 0.000 1.218 173 E HN 0.233 nan 8.360 nan 0.000 0.425 174 G N 0.909 109.684 108.800 -0.041 0.000 2.593 174 G HA2 -0.209 3.751 3.960 0.001 0.000 0.237 174 G HA3 -0.209 3.751 3.960 0.001 0.000 0.237 174 G C -1.049 173.817 174.900 -0.057 0.000 1.312 174 G CA -0.322 44.752 45.100 -0.044 0.000 0.896 174 G HN 0.659 nan 8.290 nan 0.000 0.574 175 V N 0.721 120.601 119.914 -0.056 0.000 2.409 175 V HA 0.639 4.760 4.120 0.001 0.000 0.291 175 V C 0.438 176.503 176.094 -0.048 0.000 1.020 175 V CA -0.422 61.837 62.300 -0.068 0.000 0.848 175 V CB 1.379 33.152 31.823 -0.082 0.000 0.990 175 V HN 0.661 nan 8.190 nan 0.000 0.430 176 I N 5.333 125.881 120.570 -0.036 0.000 2.406 176 I HA 0.408 4.579 4.170 0.001 0.000 0.290 176 I C -0.611 175.515 176.117 0.014 0.000 0.999 176 I CA -0.775 60.529 61.300 0.007 0.000 1.124 176 I CB 1.975 40.016 38.000 0.068 0.000 1.289 176 I HN 0.428 nan 8.210 nan 0.000 0.441 177 L N 6.318 127.551 121.223 0.017 0.000 2.305 177 L HA 0.348 4.688 4.340 0.001 0.000 0.281 177 L C -0.231 176.664 176.870 0.041 0.000 1.085 177 L CA 0.236 55.095 54.840 0.032 0.000 0.813 177 L CB 0.773 42.846 42.059 0.023 0.000 1.157 177 L HN 0.465 nan 8.230 nan 0.000 0.436 178 D N 3.166 123.589 120.400 0.040 0.000 2.396 178 D HA 0.100 4.740 4.640 0.001 0.000 0.225 178 D C 0.028 176.314 176.300 -0.023 0.000 1.121 178 D CA -0.261 53.741 54.000 0.004 0.000 0.853 178 D CB 1.096 41.888 40.800 -0.014 0.000 1.043 178 D HN 0.679 nan 8.370 nan 0.000 0.500 179 D N 2.489 122.876 120.400 -0.020 0.000 2.349 179 D HA -0.076 4.564 4.640 0.001 0.000 0.224 179 D C 1.438 177.699 176.300 -0.065 0.000 1.029 179 D CA -0.018 53.968 54.000 -0.023 0.000 0.879 179 D CB 0.233 41.033 40.800 0.000 0.000 0.906 179 D HN 0.171 nan 8.370 nan 0.000 0.528 180 V N 1.624 121.470 119.914 -0.114 0.000 2.273 180 V HA -0.159 3.962 4.120 0.001 0.000 0.242 180 V C 1.831 177.691 176.094 -0.390 0.000 1.035 180 V CA 2.145 64.340 62.300 -0.175 0.000 1.013 180 V CB -0.430 31.294 31.823 -0.165 0.000 0.652 180 V HN 0.335 nan 8.190 nan 0.000 0.452 181 D N -1.142 118.909 120.400 -0.582 0.000 2.349 181 D HA 0.059 4.699 4.640 0.001 0.000 0.214 181 D C 0.876 176.999 176.300 -0.296 0.000 1.063 181 D CA 0.734 54.158 54.000 -0.960 0.000 0.847 181 D CB 0.087 40.174 40.800 -1.189 0.000 0.933 181 D HN 0.277 nan 8.370 nan 0.000 0.513 182 S N -0.585 115.012 115.700 -0.170 0.000 3.667 182 S HA -0.155 4.316 4.470 0.001 0.000 0.405 182 S C -0.232 174.270 174.600 -0.164 0.000 0.913 182 S CA 0.589 58.731 58.200 -0.098 0.000 1.288 182 S CB -1.968 61.156 63.200 -0.128 0.000 0.905 182 S HN 0.843 nan 8.310 nan 0.000 0.550 183 S N 0.171 115.829 115.700 -0.071 0.000 2.661 183 S HA 0.910 5.381 4.470 0.001 0.000 0.285 183 S C -0.087 174.580 174.600 0.111 0.000 1.138 183 S CA -0.314 57.824 58.200 -0.103 0.000 0.855 183 S CB 2.089 64.969 63.200 -0.533 0.000 1.136 183 S HN 1.643 nan 8.310 nan 0.000 0.484 184 V N -2.099 117.881 119.914 0.110 0.000 2.994 184 V HA 0.876 4.996 4.120 0.001 0.000 0.318 184 V C -0.223 175.836 176.094 -0.058 0.000 1.085 184 V CA -0.876 61.436 62.300 0.021 0.000 0.998 184 V CB 0.972 32.781 31.823 -0.022 0.000 1.063 184 V HN 1.225 nan 8.190 nan 0.000 0.447 185 C N 2.758 121.988 119.300 -0.117 0.000 2.455 185 C HA 0.820 5.280 4.460 0.001 0.000 0.320 185 C C 0.007 174.873 174.990 -0.207 0.000 1.226 185 C CA -0.409 58.447 59.018 -0.270 0.000 1.569 185 C CB 1.179 28.502 27.740 -0.695 0.000 2.200 185 C HN 1.105 nan 8.230 nan 0.000 0.491 186 R N 2.732 123.120 120.500 -0.188 0.000 2.740 186 R HA 0.515 4.856 4.340 0.001 0.000 0.282 186 R C -0.788 175.430 176.300 -0.136 0.000 0.969 186 R CA -0.527 55.492 56.100 -0.134 0.000 0.918 186 R CB 1.454 31.690 30.300 -0.107 0.000 1.175 186 R HN 0.865 nan 8.270 nan 0.000 0.464 187 D N 1.444 121.778 120.400 -0.110 0.000 2.360 187 D HA -0.009 4.632 4.640 0.001 0.000 0.242 187 D C 1.035 177.269 176.300 -0.110 0.000 1.184 187 D CA -0.362 53.577 54.000 -0.103 0.000 0.930 187 D CB 0.719 41.471 40.800 -0.079 0.000 1.161 187 D HN 0.410 nan 8.370 nan 0.000 0.447 188 L N 0.033 121.181 121.223 -0.125 0.000 2.043 188 L HA -0.212 4.129 4.340 0.001 0.000 0.212 188 L C 1.722 178.526 176.870 -0.111 0.000 1.075 188 L CA 1.715 56.478 54.840 -0.128 0.000 0.752 188 L CB -0.476 41.477 42.059 -0.177 0.000 0.891 188 L HN 0.462 nan 8.230 nan 0.000 0.432 189 D N -0.469 119.877 120.400 -0.090 0.000 2.117 189 D HA -0.141 4.499 4.640 0.001 0.000 0.197 189 D C 2.346 178.590 176.300 -0.094 0.000 0.987 189 D CA 1.182 55.135 54.000 -0.079 0.000 0.829 189 D CB -0.253 40.512 40.800 -0.058 0.000 0.961 189 D HN 0.124 nan 8.370 nan 0.000 0.460 190 V N 0.865 120.721 119.914 -0.095 0.000 2.287 190 V HA -0.215 3.905 4.120 0.001 0.000 0.248 190 V C 2.697 178.715 176.094 -0.127 0.000 1.053 190 V CA 1.117 63.358 62.300 -0.099 0.000 1.027 190 V CB -0.529 31.239 31.823 -0.092 0.000 0.646 190 V HN 0.052 nan 8.190 nan 0.000 0.447 191 V N -0.109 119.709 119.914 -0.161 0.000 2.295 191 V HA -0.259 3.861 4.120 0.001 0.000 0.246 191 V C 2.588 178.500 176.094 -0.302 0.000 1.049 191 V CA 2.115 64.273 62.300 -0.237 0.000 1.024 191 V CB -0.811 30.837 31.823 -0.292 0.000 0.648 191 V HN 0.474 nan 8.190 nan 0.000 0.447 192 R N -0.311 120.019 120.500 -0.283 0.000 2.091 192 R HA -0.194 4.147 4.340 0.001 0.000 0.238 192 R C 2.524 178.731 176.300 -0.155 0.000 1.136 192 R CA 1.800 57.758 56.100 -0.236 0.000 0.959 192 R CB -0.430 29.781 30.300 -0.147 0.000 0.856 192 R HN 0.406 nan 8.270 nan 0.000 0.437 193 R N 0.918 121.346 120.500 -0.120 0.000 2.083 193 R HA -0.135 4.205 4.340 0.001 0.000 0.237 193 R C 2.186 178.433 176.300 -0.088 0.000 1.137 193 R CA 1.614 57.661 56.100 -0.088 0.000 0.951 193 R CB -0.253 30.003 30.300 -0.075 0.000 0.851 193 R HN 0.185 nan 8.270 nan 0.000 0.434 194 I N 0.302 120.810 120.570 -0.103 0.000 2.226 194 I HA -0.299 3.871 4.170 0.001 0.000 0.245 194 I C 2.194 178.256 176.117 -0.091 0.000 1.100 194 I CA 1.247 62.495 61.300 -0.086 0.000 1.374 194 I CB -0.222 37.728 38.000 -0.082 0.000 1.057 194 I HN 0.218 nan 8.210 nan 0.000 0.413 195 I N 0.216 120.704 120.570 -0.137 0.000 2.118 195 I HA -0.381 3.789 4.170 0.001 0.000 0.241 195 I C 2.666 178.730 176.117 -0.088 0.000 1.070 195 I CA 1.513 62.733 61.300 -0.133 0.000 1.327 195 I CB -0.511 37.365 38.000 -0.206 0.000 1.034 195 I HN 0.370 nan 8.210 nan 0.000 0.405 196 C N 0.367 119.618 119.300 -0.082 0.000 2.425 196 C HA -0.141 4.320 4.460 0.001 0.000 0.277 196 C C 3.297 178.260 174.990 -0.044 0.000 1.280 196 C CA 1.279 60.264 59.018 -0.054 0.000 1.744 196 C CB -1.251 26.460 27.740 -0.048 0.000 1.989 196 C HN 0.678 nan 8.230 nan 0.000 0.491 197 S N 1.584 117.256 115.700 -0.047 0.000 2.442 197 S HA -0.032 4.439 4.470 0.001 0.000 0.236 197 S C 1.668 176.249 174.600 -0.032 0.000 1.007 197 S CA 1.323 59.502 58.200 -0.036 0.000 0.965 197 S CB -0.362 62.817 63.200 -0.036 0.000 0.773 197 S HN 0.613 nan 8.310 nan 0.000 0.504 198 A N 0.495 123.292 122.820 -0.038 0.000 2.238 198 A HA 0.564 4.884 4.320 0.001 0.000 0.208 198 A C 1.654 179.216 177.584 -0.038 0.000 1.177 198 A CA 0.449 52.465 52.037 -0.035 0.000 0.804 198 A CB -1.213 17.762 19.000 -0.041 0.000 0.823 198 A HN 1.575 nan 8.150 nan 0.000 0.482 199 G N -1.115 107.665 108.800 -0.034 0.000 2.147 199 G HA2 -0.210 3.750 3.960 0.001 0.000 0.244 199 G HA3 -0.210 3.750 3.960 0.001 0.000 0.244 199 G C -0.018 174.864 174.900 -0.030 0.000 1.005 199 G CA 0.438 45.520 45.100 -0.029 0.000 0.713 199 G HN 0.447 nan 8.290 nan 0.000 0.515 200 L N 0.374 121.575 121.223 -0.036 0.000 2.352 200 L HA 0.702 5.042 4.340 0.001 0.000 0.269 200 L C 0.626 177.484 176.870 -0.021 0.000 1.034 200 L CA -0.828 53.992 54.840 -0.034 0.000 0.806 200 L CB 1.871 43.901 42.059 -0.048 0.000 1.244 200 L HN 0.117 nan 8.230 nan 0.000 0.447 201 S N 1.549 117.245 115.700 -0.007 0.000 2.525 201 S HA 0.465 4.935 4.470 0.001 0.000 0.290 201 S C -0.607 174.011 174.600 0.029 0.000 1.152 201 S CA -0.550 57.657 58.200 0.012 0.000 1.072 201 S CB 1.654 64.869 63.200 0.024 0.000 1.027 201 S HN 0.328 nan 8.310 nan 0.000 0.500 202 L N 4.013 125.265 121.223 0.049 0.000 2.360 202 L HA 0.334 4.674 4.340 0.001 0.000 0.276 202 L C 0.282 177.228 176.870 0.126 0.000 1.121 202 L CA 0.506 55.406 54.840 0.100 0.000 0.845 202 L CB -0.019 42.112 42.059 0.121 0.000 1.143 202 L HN 0.770 nan 8.230 nan 0.000 0.452 203 L N 4.789 126.113 121.223 0.168 0.000 2.388 203 L HA 0.537 4.877 4.340 0.001 0.000 0.209 203 L C 0.555 177.587 176.870 0.270 0.000 1.061 203 L CA 0.426 55.398 54.840 0.220 0.000 0.834 203 L CB -0.180 42.042 42.059 0.272 0.000 1.029 203 L HN 0.763 nan 8.230 nan 0.000 0.473 204 A N 0.136 123.151 122.820 0.324 0.000 2.577 204 A HA 0.582 4.902 4.320 0.001 0.000 0.297 204 A C -1.417 176.414 177.584 0.411 0.000 1.060 204 A CA -0.391 51.846 52.037 0.334 0.000 0.697 204 A CB 1.708 20.892 19.000 0.306 0.000 1.281 204 A HN 0.053 nan 8.150 nan 0.000 0.402 205 E N 1.053 121.438 120.200 0.308 0.000 2.272 205 E HA 0.627 4.977 4.350 0.001 0.000 0.269 205 E C -1.233 175.434 176.600 0.111 0.000 0.877 205 E CA -0.327 56.165 56.400 0.153 0.000 0.755 205 E CB 1.751 31.555 29.700 0.173 0.000 1.192 205 E HN 0.639 nan 8.360 nan 0.000 0.422 206 E N 3.725 123.865 120.200 -0.100 0.000 2.307 206 E HA 0.202 4.552 4.350 0.001 0.000 0.280 206 E C -1.339 174.998 176.600 -0.439 0.000 0.900 206 E CA -0.674 55.636 56.400 -0.149 0.000 0.790 206 E CB 1.457 31.149 29.700 -0.013 0.000 1.261 206 E HN 0.454 nan 8.360 nan 0.000 0.405 207 R N 3.082 123.241 120.500 -0.569 0.000 2.442 207 R HA 0.062 4.403 4.340 0.001 0.000 0.291 207 R C -0.324 175.687 176.300 -0.482 0.000 1.069 207 R CA -0.265 55.277 56.100 -0.930 0.000 1.022 207 R CB 0.811 30.579 30.300 -0.888 0.000 0.976 207 R HN 0.473 nan 8.270 nan 0.000 0.443 208 Q N 2.966 122.511 119.800 -0.426 0.000 2.304 208 Q HA 0.051 4.391 4.340 0.001 0.000 0.260 208 Q C -1.100 174.794 176.000 -0.176 0.000 0.965 208 Q CA 0.561 56.227 55.803 -0.228 0.000 0.898 208 Q CB 0.931 29.579 28.738 -0.150 0.000 1.196 208 Q HN 0.545 nan 8.270 nan 0.000 0.402 209 E N 3.130 123.265 120.200 -0.110 0.000 2.232 209 E HA 0.381 4.731 4.350 0.001 0.000 0.265 209 E C -0.428 176.152 176.600 -0.033 0.000 1.001 209 E CA -0.823 55.529 56.400 -0.081 0.000 0.870 209 E CB 0.907 30.570 29.700 -0.062 0.000 1.175 209 E HN 0.725 nan 8.360 nan 0.000 0.407 210 N N 0.097 118.784 118.700 -0.023 0.000 2.862 210 N HA -0.151 4.589 4.740 0.001 0.000 0.248 210 N C -1.164 174.368 175.510 0.036 0.000 1.116 210 N CA 0.379 53.435 53.050 0.011 0.000 0.727 210 N CB -1.017 37.484 38.487 0.023 0.000 1.083 210 N HN 0.217 nan 8.380 nan 0.000 0.555 211 L N 0.968 122.203 121.223 0.020 0.000 2.375 211 L HA 0.558 4.898 4.340 0.001 0.000 0.268 211 L C -1.444 175.458 176.870 0.053 0.000 1.058 211 L CA -1.661 53.206 54.840 0.044 0.000 0.803 211 L CB -0.208 41.866 42.059 0.025 0.000 1.212 211 L HN -0.104 nan 8.230 nan 0.000 0.451 212 P HA 0.072 nan 4.420 nan 0.000 0.266 212 P C -0.106 177.230 177.300 0.060 0.000 1.195 212 P CA -0.061 63.105 63.100 0.109 0.000 0.768 212 P CB 0.501 32.326 31.700 0.208 0.000 0.838 213 D N 1.721 122.158 120.400 0.062 0.000 2.219 213 D HA -0.143 4.497 4.640 0.001 0.000 0.205 213 D C 1.512 177.847 176.300 0.057 0.000 0.970 213 D CA 0.963 54.997 54.000 0.056 0.000 0.851 213 D CB 0.001 40.833 40.800 0.053 0.000 0.943 213 D HN 0.591 nan 8.370 nan 0.000 0.488 214 E N 1.456 121.684 120.200 0.047 0.000 2.482 214 E HA -0.084 4.267 4.350 0.001 0.000 0.196 214 E C 1.259 177.827 176.600 -0.053 0.000 1.047 214 E CA 0.015 56.425 56.400 0.016 0.000 0.869 214 E CB -0.298 29.430 29.700 0.047 0.000 0.836 214 E HN 0.408 nan 8.360 nan 0.000 0.520 215 I N -2.375 118.151 120.570 -0.073 0.000 2.793 215 I HA 0.382 4.552 4.170 0.001 0.000 0.313 215 I C -0.093 176.019 176.117 -0.008 0.000 0.998 215 I CA -1.434 59.769 61.300 -0.162 0.000 1.140 215 I CB 0.664 38.466 38.000 -0.329 0.000 1.327 215 I HN -0.274 nan 8.210 nan 0.000 0.491 216 Y N 2.058 122.375 120.300 0.028 0.000 2.805 216 Y HA -0.038 4.513 4.550 0.001 0.000 0.337 216 Y C 0.787 176.833 175.900 0.244 0.000 1.252 216 Y CA 0.119 58.289 58.100 0.116 0.000 1.515 216 Y CB -0.038 38.478 38.460 0.094 0.000 1.305 216 Y HN 0.522 nan 8.280 nan 0.000 0.600 217 H N 0.937 120.180 119.070 0.288 0.000 3.016 217 H HA 0.116 4.673 4.556 0.001 0.000 0.345 217 H C -0.442 175.050 175.328 0.272 0.000 1.066 217 H CA -0.144 56.047 56.048 0.238 0.000 1.390 217 H CB 0.198 30.139 29.762 0.299 0.000 1.344 217 H HN 0.267 nan 8.280 nan 0.000 0.605 218 V N 4.072 124.140 119.914 0.257 0.000 2.604 218 V HA 0.288 4.408 4.120 0.001 0.000 0.305 218 V C -0.842 175.236 176.094 -0.027 0.000 1.043 218 V CA -0.655 61.759 62.300 0.189 0.000 0.888 218 V CB 1.141 33.067 31.823 0.171 0.000 0.995 218 V HN 0.586 nan 8.190 nan 0.000 0.429 219 Y N 1.220 121.424 120.300 -0.160 0.000 2.499 219 Y HA 0.609 5.159 4.550 0.000 0.000 0.347 219 Y C 0.403 175.947 175.900 -0.594 0.000 0.987 219 Y CA -0.588 57.272 58.100 -0.401 0.000 1.044 219 Y CB 2.587 40.746 38.460 -0.502 0.000 1.245 219 Y HN 0.546 nan 8.280 nan 0.000 0.461 220 S N 2.856 118.152 115.700 -0.672 0.000 2.472 220 S HA 0.668 5.138 4.470 0.001 0.000 0.303 220 S C -1.406 172.693 174.600 -0.835 0.000 1.099 220 S CA -0.650 57.050 58.200 -0.833 0.000 1.077 220 S CB 0.379 62.787 63.200 -1.320 0.000 1.031 220 S HN 0.385 nan 8.310 nan 0.000 0.487 221 F N 1.487 121.310 119.950 -0.212 0.000 2.477 221 F HA 0.627 5.154 4.527 0.000 0.000 0.335 221 F C 0.343 176.180 175.800 0.061 0.000 1.130 221 F CA -0.819 57.184 58.000 0.005 0.000 0.948 221 F CB 1.377 40.357 39.000 -0.033 0.000 1.154 221 F HN 0.619 nan 8.300 nan 0.000 0.439 222 A N 5.301 128.368 122.820 0.411 0.000 2.290 222 A HA 0.908 5.229 4.320 0.001 0.000 0.310 222 A C -0.952 176.663 177.584 0.052 0.000 1.202 222 A CA -0.471 51.638 52.037 0.119 0.000 0.837 222 A CB 0.553 19.470 19.000 -0.138 0.000 1.139 222 A HN 0.814 nan 8.150 nan 0.000 0.509 223 L N 2.171 123.366 121.223 -0.048 0.000 2.393 223 L HA 0.858 5.198 4.340 0.001 0.000 0.260 223 L C 0.082 176.918 176.870 -0.057 0.000 1.002 223 L CA -0.907 53.917 54.840 -0.026 0.000 0.818 223 L CB 2.385 44.423 42.059 -0.034 0.000 1.369 223 L HN 1.070 nan 8.230 nan 0.000 0.412 224 R N 0.000 120.484 120.500 -0.027 0.000 2.786 224 R HA 0.000 4.340 4.340 0.001 0.000 0.208 224 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 224 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 224 R HN 0.000 nan 8.270 nan 0.000 0.535