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 3k4u_1_B DATA FIRST_RESID 1 DATA SEQUENCE LRGELRVGLE PGYLPFEXKD KKGNVIGFDV DLAREXAKAX GVKLKLVPTS DATA SEQUENCE WDGLIPGLVT EKFDIIISGX TISQERNLRV NFVEPYIVVG QSLLVKKGLE DATA SEQUENCE KGVKSYKDLD KPELTLVTKF GVSAEYAAKR LFKNAKLKTY DTEAEAVQEV DATA SEQUENCE LNGKADXFIF DLPFNVAFXA QKGQGYLVHL DTSLTYEPLG WAIKKGDPDF DATA SEQUENCE LNWLNHFLAQ IKHDGSYDEL YERWFVDTKW LEK 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.718 176.870 -0.253 0.000 1.165 1 L CA 0.000 54.664 54.840 -0.293 0.000 0.813 1 L CB 0.000 41.847 42.059 -0.354 0.000 0.961 2 R N 0.401 120.792 120.500 -0.181 0.000 2.912 2 R HA 0.920 5.272 4.340 0.020 0.000 0.262 2 R C 0.566 176.794 176.300 -0.119 0.000 1.057 2 R CA 0.262 56.276 56.100 -0.144 0.000 0.981 2 R CB 2.154 32.388 30.300 -0.111 0.000 1.201 2 R HN 1.192 nan 8.270 nan 0.000 0.484 3 G N 1.025 109.766 108.800 -0.098 0.000 3.692 3 G HA2 -0.252 3.720 3.960 0.020 0.000 0.265 3 G HA3 -0.252 3.720 3.960 0.020 0.000 0.265 3 G C -0.813 174.038 174.900 -0.082 0.000 1.733 3 G CA 0.274 45.326 45.100 -0.079 0.000 1.144 3 G HN 0.690 nan 8.290 nan 0.000 0.602 4 E N -0.128 120.021 120.200 -0.085 0.000 2.392 4 E HA 0.696 5.058 4.350 0.020 0.000 0.269 4 E C -1.337 175.204 176.600 -0.098 0.000 0.924 4 E CA -1.125 55.225 56.400 -0.082 0.000 0.784 4 E CB 2.506 32.172 29.700 -0.057 0.000 1.292 4 E HN 0.898 nan 8.360 nan 0.000 0.447 5 L N 1.780 122.945 121.223 -0.095 0.000 2.255 5 L HA 0.378 4.730 4.340 0.020 0.000 0.289 5 L C -0.587 176.254 176.870 -0.049 0.000 1.046 5 L CA -0.187 54.600 54.840 -0.089 0.000 0.816 5 L CB 0.479 42.475 42.059 -0.105 0.000 1.197 5 L HN 0.469 nan 8.230 nan 0.000 0.427 6 R N 4.048 124.542 120.500 -0.010 0.000 2.349 6 R HA 0.650 5.003 4.340 0.020 0.000 0.299 6 R C -1.185 175.143 176.300 0.047 0.000 1.027 6 R CA -0.733 55.387 56.100 0.032 0.000 0.958 6 R CB 1.580 31.935 30.300 0.092 0.000 1.047 6 R HN 0.427 nan 8.270 nan 0.000 0.468 7 V N 1.969 121.849 119.914 -0.057 0.000 2.525 7 V HA 0.430 4.562 4.120 0.020 0.000 0.299 7 V C 0.174 176.010 176.094 -0.430 0.000 1.034 7 V CA -0.835 61.367 62.300 -0.164 0.000 0.863 7 V CB 2.040 33.772 31.823 -0.152 0.000 0.999 7 V HN 0.970 nan 8.190 nan 0.000 0.423 8 G N 5.116 113.419 108.800 -0.830 0.000 2.332 8 G HA2 0.712 4.684 3.960 0.020 0.000 0.310 8 G HA3 0.712 4.684 3.960 0.020 0.000 0.310 8 G C -1.103 173.457 174.900 -0.566 0.000 1.123 8 G CA -0.298 43.977 45.100 -1.374 0.000 0.873 8 G HN 0.757 nan 8.290 nan 0.000 0.460 9 L N -0.806 120.214 121.223 -0.339 0.000 2.518 9 L HA 0.716 5.069 4.340 0.020 0.000 0.257 9 L C -0.658 176.214 176.870 0.003 0.000 0.980 9 L CA -1.368 53.413 54.840 -0.098 0.000 0.837 9 L CB 2.175 44.210 42.059 -0.040 0.000 1.410 9 L HN 0.509 nan 8.230 nan 0.000 0.410 10 E N 1.665 121.958 120.200 0.154 0.000 2.113 10 E HA 0.534 4.897 4.350 0.020 0.000 0.273 10 E C -2.440 174.291 176.600 0.218 0.000 0.924 10 E CA -1.978 54.553 56.400 0.218 0.000 0.764 10 E CB 1.467 31.397 29.700 0.383 0.000 1.104 10 E HN 0.534 nan 8.360 nan 0.000 0.406 11 P HA 0.135 nan 4.420 nan 0.000 0.268 11 P C 0.312 177.718 177.300 0.176 0.000 1.204 11 P CA 0.514 63.698 63.100 0.141 0.000 0.768 11 P CB 1.044 32.800 31.700 0.094 0.000 0.842 12 G N 1.941 110.868 108.800 0.211 0.000 2.813 12 G HA2 -0.190 3.782 3.960 0.020 0.000 0.194 12 G HA3 -0.190 3.782 3.960 0.020 0.000 0.194 12 G C -0.340 174.794 174.900 0.390 0.000 1.010 12 G CA -0.521 44.722 45.100 0.239 0.000 0.771 12 G HN 0.561 nan 8.290 nan 0.000 0.485 13 Y N 3.018 123.467 120.300 0.249 0.000 2.636 13 Y HA 0.598 5.160 4.550 0.020 0.000 0.341 13 Y C 0.146 176.311 175.900 0.442 0.000 1.169 13 Y CA -1.334 56.987 58.100 0.368 0.000 1.498 13 Y CB -0.009 38.633 38.460 0.302 0.000 1.362 13 Y HN -0.015 nan 8.280 nan 0.000 0.494 14 L N 8.874 130.439 121.223 0.569 0.000 2.453 14 L HA 0.101 4.453 4.340 0.020 0.000 0.272 14 L C -1.766 175.216 176.870 0.188 0.000 1.182 14 L CA -1.576 53.382 54.840 0.197 0.000 0.858 14 L CB 0.436 42.525 42.059 0.051 0.000 1.120 14 L HN 0.516 nan 8.230 nan 0.000 0.474 15 P HA 0.170 nan 4.420 nan 0.000 0.270 15 P C 0.590 177.398 177.300 -0.820 0.000 1.754 15 P CA 0.058 62.766 63.100 -0.653 0.000 1.202 15 P CB 0.093 31.184 31.700 -1.015 0.000 1.592 16 F N 0.714 120.371 119.950 -0.489 0.000 2.188 16 F HA 0.111 4.650 4.527 0.020 0.000 0.289 16 F C 1.063 176.676 175.800 -0.312 0.000 1.082 16 F CA 0.985 58.775 58.000 -0.350 0.000 1.282 16 F CB 0.140 38.958 39.000 -0.303 0.000 1.060 16 F HN -0.060 nan 8.300 nan 0.000 0.493 20 D N 2.240 122.679 120.400 0.066 0.000 2.506 20 D HA 0.125 4.778 4.640 0.020 0.000 0.272 20 D C 0.820 177.150 176.300 0.050 0.000 1.214 20 D CA -0.255 53.790 54.000 0.075 0.000 1.067 20 D CB 0.737 41.594 40.800 0.094 0.000 1.117 20 D HN 0.573 nan 8.370 nan 0.000 0.578 21 K N -0.050 120.375 120.400 0.043 0.000 2.074 21 K HA -0.255 4.077 4.320 0.020 0.000 0.209 21 K C 1.905 178.518 176.600 0.022 0.000 1.048 21 K CA 1.483 57.785 56.287 0.025 0.000 0.926 21 K CB -0.221 32.288 32.500 0.015 0.000 0.713 21 K HN 0.349 nan 8.250 nan 0.000 0.444 22 K N 0.354 120.769 120.400 0.025 0.000 2.217 22 K HA -0.070 4.262 4.320 0.020 0.000 0.202 22 K C 0.773 177.386 176.600 0.022 0.000 1.051 22 K CA 1.279 57.578 56.287 0.021 0.000 0.952 22 K CB -0.012 32.501 32.500 0.022 0.000 0.736 22 K HN 0.540 nan 8.250 nan 0.000 0.453 23 G N 1.043 109.860 108.800 0.028 0.000 2.154 23 G HA2 -0.166 3.806 3.960 0.020 0.000 0.186 23 G HA3 -0.166 3.806 3.960 0.020 0.000 0.186 23 G C -0.786 174.131 174.900 0.027 0.000 1.000 23 G CA -0.177 44.940 45.100 0.028 0.000 0.664 23 G HN 0.397 nan 8.290 nan 0.000 0.513 24 N N 0.246 118.964 118.700 0.029 0.000 2.518 24 N HA 0.424 5.176 4.740 0.020 0.000 0.283 24 N C -0.084 175.442 175.510 0.027 0.000 1.119 24 N CA -0.284 52.781 53.050 0.025 0.000 0.983 24 N CB 2.857 41.360 38.487 0.026 0.000 1.139 24 N HN 0.207 nan 8.380 nan 0.000 0.465 25 V N 3.208 123.130 119.914 0.013 0.000 2.530 25 V HA 0.362 4.494 4.120 0.020 0.000 0.282 25 V C 0.311 176.392 176.094 -0.021 0.000 1.048 25 V CA -0.279 62.023 62.300 0.002 0.000 0.997 25 V CB -0.216 31.605 31.823 -0.002 0.000 0.987 25 V HN 0.659 nan 8.190 nan 0.000 0.477 26 I N 4.469 125.012 120.570 -0.045 0.000 3.516 26 I HA 1.126 5.309 4.170 0.020 0.000 0.297 26 I C 0.163 176.038 176.117 -0.402 0.000 1.139 26 I CA -0.498 60.733 61.300 -0.115 0.000 1.020 26 I CB 1.996 40.032 38.000 0.061 0.000 1.341 26 I HN 0.994 nan 8.210 nan 0.000 0.490 27 G N 0.175 108.416 108.800 -0.932 0.000 2.354 27 G HA2 -0.101 3.871 3.960 0.020 0.000 0.582 27 G HA3 -0.101 3.871 3.960 0.020 0.000 0.582 27 G C -0.490 173.308 174.900 -1.837 0.000 1.316 27 G CA -0.127 43.818 45.100 -1.925 0.000 0.995 27 G HN 0.904 nan 8.290 nan 0.000 0.573 28 F N 0.571 119.200 119.950 -2.201 0.000 2.147 28 F HA -0.090 4.450 4.527 0.021 0.000 0.301 28 F C 2.121 177.684 175.800 -0.394 0.000 1.084 28 F CA 2.853 60.169 58.000 -1.140 0.000 1.268 28 F CB 0.118 38.563 39.000 -0.924 0.000 1.009 28 F HN 0.416 nan 8.300 nan 0.000 0.486 29 D N -0.730 119.530 120.400 -0.233 0.000 2.194 29 D HA -0.072 4.580 4.640 0.020 0.000 0.204 29 D C 2.471 178.670 176.300 -0.168 0.000 0.964 29 D CA 1.045 55.006 54.000 -0.065 0.000 0.846 29 D CB -0.198 40.708 40.800 0.177 0.000 0.962 29 D HN 0.209 nan 8.370 nan 0.000 0.490 30 V N 1.226 121.010 119.914 -0.218 0.000 2.379 30 V HA -0.175 3.958 4.120 0.020 0.000 0.245 30 V C 1.677 177.699 176.094 -0.120 0.000 1.044 30 V CA 1.503 63.709 62.300 -0.157 0.000 1.036 30 V CB -0.335 31.405 31.823 -0.137 0.000 0.664 30 V HN 0.053 nan 8.190 nan 0.000 0.453 31 D N -0.161 120.166 120.400 -0.121 0.000 2.218 31 D HA -0.109 4.544 4.640 0.020 0.000 0.204 31 D C 1.838 178.109 176.300 -0.049 0.000 0.976 31 D CA 0.823 54.821 54.000 -0.002 0.000 0.853 31 D CB -0.074 40.824 40.800 0.162 0.000 0.939 31 D HN 0.260 nan 8.370 nan 0.000 0.481 32 L N 0.480 121.606 121.223 -0.162 0.000 2.131 32 L HA 0.130 4.483 4.340 0.020 0.000 0.206 32 L C 2.130 178.943 176.870 -0.095 0.000 1.087 32 L CA 0.951 55.708 54.840 -0.138 0.000 0.767 32 L CB -0.814 41.081 42.059 -0.273 0.000 0.917 32 L HN -0.064 nan 8.230 nan 0.000 0.441 33 A N -0.792 121.936 122.820 -0.153 0.000 1.930 33 A HA -0.228 4.104 4.320 0.020 0.000 0.217 33 A C 2.476 180.010 177.584 -0.084 0.000 1.175 33 A CA 1.613 53.556 52.037 -0.157 0.000 0.627 33 A CB -0.504 18.399 19.000 -0.162 0.000 0.815 33 A HN 0.376 nan 8.150 nan 0.000 0.443 34 R N -0.171 120.303 120.500 -0.043 0.000 2.096 34 R HA -0.076 4.277 4.340 0.020 0.000 0.235 34 R C 0.666 176.985 176.300 0.032 0.000 1.127 34 R CA 1.014 57.111 56.100 -0.005 0.000 0.968 34 R CB -0.075 30.234 30.300 0.015 0.000 0.861 34 R HN 0.452 nan 8.270 nan 0.000 0.440 38 K N 1.007 121.404 120.400 -0.005 0.000 2.001 38 K HA -0.014 4.318 4.320 0.020 0.000 0.214 38 K C 1.385 178.017 176.600 0.054 0.000 1.050 38 K CA 1.337 57.642 56.287 0.030 0.000 0.934 38 K CB -0.470 32.066 32.500 0.059 0.000 0.718 38 K HN 0.672 nan 8.250 nan 0.000 0.443 42 V N 0.030 119.902 119.914 -0.069 0.000 3.114 42 V HA 0.577 4.709 4.120 0.020 0.000 0.308 42 V C -0.397 175.657 176.094 -0.066 0.000 1.168 42 V CA -0.983 61.267 62.300 -0.084 0.000 1.015 42 V CB 2.484 34.227 31.823 -0.134 0.000 1.050 42 V HN 0.205 nan 8.190 nan 0.000 0.433 43 K N 1.230 121.594 120.400 -0.061 0.000 2.102 43 K HA 0.632 4.965 4.320 0.020 0.000 0.244 43 K C -1.133 175.435 176.600 -0.054 0.000 1.021 43 K CA -0.445 55.814 56.287 -0.047 0.000 0.913 43 K CB 1.258 33.736 32.500 -0.038 0.000 1.062 43 K HN 0.423 nan 8.250 nan 0.000 0.485 44 L N 1.465 122.662 121.223 -0.044 0.000 2.356 44 L HA 0.422 4.775 4.340 0.020 0.000 0.277 44 L C -1.320 175.526 176.870 -0.041 0.000 0.996 44 L CA -0.089 54.721 54.840 -0.049 0.000 0.822 44 L CB 1.371 43.401 42.059 -0.049 0.000 1.256 44 L HN 0.446 nan 8.230 nan 0.000 0.413 45 K N 5.597 125.972 120.400 -0.042 0.000 2.483 45 K HA 0.516 4.848 4.320 0.020 0.000 0.256 45 K C -1.487 175.085 176.600 -0.047 0.000 0.961 45 K CA -0.506 55.761 56.287 -0.034 0.000 0.873 45 K CB 0.910 33.397 32.500 -0.021 0.000 1.107 45 K HN 0.732 nan 8.250 nan 0.000 0.432 46 L N 4.256 125.446 121.223 -0.054 0.000 2.367 46 L HA 0.276 4.629 4.340 0.020 0.000 0.275 46 L C -0.377 176.446 176.870 -0.079 0.000 1.129 46 L CA -0.825 53.966 54.840 -0.081 0.000 0.839 46 L CB 1.326 43.344 42.059 -0.068 0.000 1.133 46 L HN 0.333 nan 8.230 nan 0.000 0.453 47 V N 4.955 124.786 119.914 -0.138 0.000 2.257 47 V HA 0.240 4.372 4.120 0.020 0.000 0.269 47 V C -2.071 173.933 176.094 -0.151 0.000 1.040 47 V CA -1.731 60.502 62.300 -0.111 0.000 0.813 47 V CB 0.865 32.650 31.823 -0.064 0.000 1.065 47 V HN 0.601 nan 8.190 nan 0.000 0.457 48 P HA 0.304 nan 4.420 nan 0.000 0.268 48 P C -0.229 177.063 177.300 -0.013 0.000 1.204 48 P CA 0.334 63.408 63.100 -0.042 0.000 0.768 48 P CB 0.595 32.295 31.700 -0.000 0.000 0.842 49 T N 0.670 115.225 114.554 0.001 0.000 2.993 49 T HA 0.330 4.692 4.350 0.020 0.000 0.312 49 T C -0.380 174.383 174.700 0.106 0.000 1.115 49 T CA -0.665 61.465 62.100 0.051 0.000 1.027 49 T CB 0.910 69.804 68.868 0.043 0.000 1.116 49 T HN 0.421 nan 8.240 nan 0.000 0.464 50 S N 3.291 119.069 115.700 0.130 0.000 2.558 50 S HA 0.017 4.500 4.470 0.020 0.000 0.288 50 S C 1.266 176.003 174.600 0.228 0.000 1.318 50 S CA -0.634 57.675 58.200 0.183 0.000 1.056 50 S CB 0.414 63.709 63.200 0.157 0.000 0.853 50 S HN 0.855 nan 8.310 nan 0.000 0.505 51 W N 4.022 125.383 121.300 0.101 0.000 2.358 51 W HA -0.170 4.503 4.660 0.021 0.000 0.303 51 W C 1.190 177.777 176.519 0.114 0.000 1.208 51 W CA 2.085 59.492 57.345 0.104 0.000 1.274 51 W CB -0.544 28.970 29.460 0.090 0.000 1.138 51 W HN 0.972 nan 8.180 nan 0.000 0.515 52 D N -0.676 119.922 120.400 0.330 0.000 2.390 52 D HA -0.031 4.622 4.640 0.020 0.000 0.235 52 D C 1.573 177.938 176.300 0.109 0.000 1.040 52 D CA 1.183 55.319 54.000 0.226 0.000 0.923 52 D CB -0.770 40.200 40.800 0.283 0.000 0.886 52 D HN 0.214 nan 8.370 nan 0.000 0.532 53 G N -0.267 108.576 108.800 0.073 0.000 3.104 53 G HA2 0.163 4.135 3.960 0.020 0.000 0.237 53 G HA3 0.163 4.135 3.960 0.020 0.000 0.237 53 G C 1.480 176.421 174.900 0.068 0.000 1.035 53 G CA -0.201 44.940 45.100 0.068 0.000 0.844 53 G HN 0.203 nan 8.290 nan 0.000 0.531 54 L N 0.589 121.819 121.223 0.012 0.000 1.973 54 L HA 0.048 4.400 4.340 0.020 0.000 0.208 54 L C 2.739 179.649 176.870 0.066 0.000 1.073 54 L CA 0.996 55.902 54.840 0.110 0.000 0.746 54 L CB -0.441 41.516 42.059 -0.171 0.000 0.891 54 L HN 0.086 nan 8.230 nan 0.000 0.433 55 I N 0.149 120.674 120.570 -0.075 0.000 2.113 55 I HA -0.268 3.914 4.170 0.020 0.000 0.242 55 I C -0.320 175.749 176.117 -0.080 0.000 1.057 55 I CA 1.811 63.065 61.300 -0.077 0.000 1.314 55 I CB -1.973 35.984 38.000 -0.072 0.000 1.022 55 I HN 0.279 nan 8.210 nan 0.000 0.408 56 P HA -0.087 nan 4.420 nan 0.000 0.220 56 P C 1.566 178.784 177.300 -0.136 0.000 1.148 56 P CA 1.627 64.686 63.100 -0.069 0.000 0.803 56 P CB -0.287 31.398 31.700 -0.025 0.000 0.782 57 G N -0.009 108.694 108.800 -0.162 0.000 2.421 57 G HA2 -0.197 3.775 3.960 0.020 0.000 0.217 57 G HA3 -0.197 3.775 3.960 0.020 0.000 0.217 57 G C 1.439 175.771 174.900 -0.946 0.000 1.143 57 G CA 0.281 45.107 45.100 -0.456 0.000 0.784 57 G HN 0.199 nan 8.290 nan 0.000 0.541 58 L N 0.707 121.508 121.223 -0.702 0.000 2.005 58 L HA 0.043 4.396 4.340 0.020 0.000 0.207 58 L C 2.968 179.651 176.870 -0.312 0.000 1.072 58 L CA 1.361 55.891 54.840 -0.517 0.000 0.744 58 L CB -0.574 41.380 42.059 -0.175 0.000 0.895 58 L HN 0.073 nan 8.230 nan 0.000 0.433 59 V N -0.794 118.993 119.914 -0.212 0.000 2.295 59 V HA -0.297 3.835 4.120 0.020 0.000 0.246 59 V C 2.356 178.363 176.094 -0.144 0.000 1.049 59 V CA 2.225 64.441 62.300 -0.139 0.000 1.024 59 V CB -1.012 30.751 31.823 -0.099 0.000 0.648 59 V HN 0.530 nan 8.190 nan 0.000 0.447 60 T N -0.914 113.537 114.554 -0.172 0.000 3.025 60 T HA -0.113 4.249 4.350 0.020 0.000 0.270 60 T C 0.910 175.507 174.700 -0.172 0.000 1.126 60 T CA 1.023 63.032 62.100 -0.152 0.000 1.105 60 T CB -0.315 68.465 68.868 -0.147 0.000 0.884 60 T HN 0.707 nan 8.240 nan 0.000 0.522 61 E N -1.133 118.925 120.200 -0.236 0.000 3.303 61 E HA -0.191 4.172 4.350 0.020 0.000 0.302 61 E C 0.794 177.257 176.600 -0.229 0.000 0.902 61 E CA 0.292 56.565 56.400 -0.212 0.000 1.042 61 E CB -0.975 28.649 29.700 -0.127 0.000 1.528 61 E HN 0.268 nan 8.360 nan 0.000 0.424 62 K N -0.262 119.922 120.400 -0.360 0.000 2.283 62 K HA 0.029 4.361 4.320 0.020 0.000 0.202 62 K C 0.602 177.140 176.600 -0.104 0.000 1.048 62 K CA 1.571 57.711 56.287 -0.245 0.000 0.948 62 K CB 0.090 32.449 32.500 -0.234 0.000 0.742 62 K HN 0.370 nan 8.250 nan 0.000 0.458 63 F N -4.010 115.920 119.950 -0.032 0.000 2.985 63 F HA 0.396 4.934 4.527 0.020 0.000 0.322 63 F C -0.121 175.665 175.800 -0.024 0.000 1.187 63 F CA -1.187 56.793 58.000 -0.033 0.000 0.910 63 F CB 0.604 39.584 39.000 -0.032 0.000 1.411 63 F HN -0.321 nan 8.300 nan 0.000 0.492 64 D N 0.135 120.695 120.400 0.267 0.000 2.417 64 D HA 0.298 4.950 4.640 0.020 0.000 0.207 64 D C -0.322 176.136 176.300 0.264 0.000 1.075 64 D CA 0.952 55.058 54.000 0.177 0.000 0.851 64 D CB 2.117 42.978 40.800 0.101 0.000 0.976 64 D HN 0.448 nan 8.370 nan 0.000 0.505 65 I N 0.215 120.953 120.570 0.279 0.000 2.842 65 I HA 0.284 4.466 4.170 0.020 0.000 0.297 65 I C -1.893 174.305 176.117 0.136 0.000 1.380 65 I CA -0.735 60.659 61.300 0.157 0.000 1.018 65 I CB 2.783 40.801 38.000 0.030 0.000 1.311 65 I HN -0.317 nan 8.210 nan 0.000 0.439 66 I N 7.581 128.207 120.570 0.094 0.000 2.354 66 I HA 0.410 4.592 4.170 0.020 0.000 0.286 66 I C -0.970 175.190 176.117 0.070 0.000 1.007 66 I CA -0.341 60.988 61.300 0.049 0.000 1.167 66 I CB 1.378 39.418 38.000 0.066 0.000 1.320 66 I HN 0.341 nan 8.210 nan 0.000 0.458 67 I N 5.488 126.058 120.570 0.000 0.000 2.371 67 I HA 0.198 4.380 4.170 0.020 0.000 0.282 67 I C 0.604 176.837 176.117 0.194 0.000 1.031 67 I CA 0.410 61.768 61.300 0.097 0.000 1.180 67 I CB 1.504 39.409 38.000 -0.158 0.000 1.336 67 I HN 0.484 nan 8.210 nan 0.000 0.467 68 S N 4.149 120.052 115.700 0.339 0.000 3.101 68 S HA 0.508 4.990 4.470 0.020 0.000 0.252 68 S C 0.297 175.174 174.600 0.462 0.000 0.920 68 S CA 0.225 58.648 58.200 0.371 0.000 1.158 68 S CB -0.222 63.164 63.200 0.309 0.000 1.125 68 S HN 1.059 nan 8.310 nan 0.000 0.608 72 I N 3.570 123.900 120.570 -0.400 0.000 2.363 72 I HA 0.402 4.584 4.170 0.020 0.000 0.292 72 I C 0.777 176.638 176.117 -0.427 0.000 1.075 72 I CA 0.015 60.793 61.300 -0.870 0.000 1.333 72 I CB 0.453 38.019 38.000 -0.724 0.000 1.415 72 I HN 0.687 nan 8.210 nan 0.000 0.502 73 S N 4.020 119.546 115.700 -0.291 0.000 2.599 73 S HA 0.397 4.879 4.470 0.020 0.000 0.294 73 S C 0.381 174.981 174.600 0.001 0.000 1.094 73 S CA -0.784 57.369 58.200 -0.079 0.000 0.931 73 S CB 2.227 65.433 63.200 0.011 0.000 1.093 73 S HN 0.488 nan 8.310 nan 0.000 0.488 74 Q N 1.061 120.866 119.800 0.009 0.000 2.124 74 Q HA -0.046 4.306 4.340 0.020 0.000 0.202 74 Q C 1.899 177.937 176.000 0.063 0.000 0.977 74 Q CA 2.099 57.925 55.803 0.038 0.000 0.850 74 Q CB -0.419 28.326 28.738 0.013 0.000 0.901 74 Q HN 0.919 nan 8.270 nan 0.000 0.429 75 E N 0.331 120.559 120.200 0.047 0.000 2.023 75 E HA -0.234 4.128 4.350 0.020 0.000 0.196 75 E C 1.944 178.608 176.600 0.106 0.000 1.003 75 E CA 1.140 57.570 56.400 0.050 0.000 0.809 75 E CB 0.046 29.754 29.700 0.014 0.000 0.755 75 E HN 0.195 nan 8.360 nan 0.000 0.449 76 R N 0.256 120.861 120.500 0.175 0.000 2.091 76 R HA -0.102 4.250 4.340 0.020 0.000 0.238 76 R C 2.226 178.709 176.300 0.304 0.000 1.136 76 R CA 1.615 57.874 56.100 0.265 0.000 0.959 76 R CB -0.375 30.192 30.300 0.445 0.000 0.856 76 R HN 0.285 nan 8.270 nan 0.000 0.437 77 N N 0.284 119.217 118.700 0.389 0.000 2.519 77 N HA -0.105 4.648 4.740 0.020 0.000 0.186 77 N C 1.314 176.915 175.510 0.152 0.000 1.062 77 N CA 0.214 53.481 53.050 0.361 0.000 0.910 77 N CB 0.101 38.793 38.487 0.342 0.000 0.958 77 N HN 0.194 nan 8.380 nan 0.000 0.445 78 L N -0.016 121.273 121.223 0.109 0.000 2.201 78 L HA -0.081 4.271 4.340 0.020 0.000 0.212 78 L C 2.186 179.076 176.870 0.033 0.000 1.105 78 L CA 0.926 55.801 54.840 0.059 0.000 0.775 78 L CB -0.085 42.001 42.059 0.045 0.000 0.913 78 L HN 0.195 nan 8.230 nan 0.000 0.440 79 R N -0.866 119.649 120.500 0.025 0.000 2.225 79 R HA 0.151 4.503 4.340 0.020 0.000 0.194 79 R C -0.184 176.085 176.300 -0.052 0.000 0.957 79 R CA 0.289 56.383 56.100 -0.010 0.000 1.042 79 R CB 0.923 31.218 30.300 -0.007 0.000 1.004 79 R HN 0.207 nan 8.270 nan 0.000 0.509 80 V N -1.592 118.268 119.914 -0.091 0.000 3.012 80 V HA 0.460 4.592 4.120 0.020 0.000 0.307 80 V C -1.180 174.770 176.094 -0.240 0.000 1.166 80 V CA -1.466 60.718 62.300 -0.194 0.000 0.974 80 V CB 2.156 33.782 31.823 -0.328 0.000 1.040 80 V HN -0.088 nan 8.190 nan 0.000 0.428 81 N N 1.313 119.894 118.700 -0.198 0.000 2.515 81 N HA 0.668 5.420 4.740 0.020 0.000 0.279 81 N C -1.336 174.034 175.510 -0.233 0.000 1.164 81 N CA -0.078 52.909 53.050 -0.106 0.000 0.982 81 N CB 1.225 39.699 38.487 -0.021 0.000 1.170 81 N HN 0.700 nan 8.380 nan 0.000 0.474 82 F N 0.399 120.375 119.950 0.043 0.000 2.507 82 F HA 0.325 4.864 4.527 0.020 0.000 0.325 82 F C 0.437 176.254 175.800 0.029 0.000 1.116 82 F CA -0.798 57.232 58.000 0.049 0.000 0.930 82 F CB 1.131 40.157 39.000 0.043 0.000 1.146 82 F HN 0.057 nan 8.300 nan 0.000 0.447 83 V N 1.818 121.866 119.914 0.224 0.000 3.566 83 V HA 0.012 4.144 4.120 0.020 0.000 0.301 83 V C 0.610 176.735 176.094 0.052 0.000 1.105 83 V CA -0.793 61.573 62.300 0.111 0.000 1.142 83 V CB 0.129 32.016 31.823 0.108 0.000 1.107 83 V HN 0.544 nan 8.190 nan 0.000 0.481 84 E N 2.246 122.425 120.200 -0.034 0.000 2.422 84 E HA 0.170 4.533 4.350 0.020 0.000 0.260 84 E C -2.239 174.282 176.600 -0.131 0.000 1.108 84 E CA -1.456 54.903 56.400 -0.067 0.000 0.943 84 E CB -0.021 29.633 29.700 -0.077 0.000 0.961 84 E HN 0.499 nan 8.360 nan 0.000 0.443 85 P HA -0.001 nan 4.420 nan 0.000 0.271 85 P C -0.180 177.070 177.300 -0.085 0.000 1.218 85 P CA 0.304 63.355 63.100 -0.082 0.000 0.780 85 P CB 0.072 31.711 31.700 -0.101 0.000 0.901 86 Y N 1.411 121.549 120.300 -0.271 0.000 2.458 86 Y HA 0.623 5.186 4.550 0.021 0.000 0.254 86 Y C 0.629 176.588 175.900 0.097 0.000 1.120 86 Y CA -0.579 57.425 58.100 -0.160 0.000 1.282 86 Y CB 0.594 38.965 38.460 -0.149 0.000 1.109 86 Y HN 0.117 nan 8.280 nan 0.000 0.526 87 I N 0.221 120.632 120.570 -0.264 0.000 2.947 87 I HA 0.481 4.664 4.170 0.020 0.000 0.301 87 I C -1.920 174.052 176.117 -0.241 0.000 1.453 87 I CA -1.234 59.946 61.300 -0.200 0.000 0.984 87 I CB 2.484 40.393 38.000 -0.151 0.000 1.333 87 I HN -0.250 nan 8.210 nan 0.000 0.475 88 V N 6.264 126.041 119.914 -0.229 0.000 2.444 88 V HA 0.579 4.712 4.120 0.020 0.000 0.294 88 V C -0.313 175.626 176.094 -0.259 0.000 1.022 88 V CA -0.502 61.606 62.300 -0.319 0.000 0.850 88 V CB 1.492 33.045 31.823 -0.451 0.000 0.992 88 V HN 0.444 nan 8.190 nan 0.000 0.426 89 V N 2.877 122.652 119.914 -0.232 0.000 3.103 89 V HA 0.992 5.124 4.120 0.020 0.000 0.318 89 V C 0.485 176.490 176.094 -0.149 0.000 1.114 89 V CA -0.246 61.987 62.300 -0.112 0.000 1.020 89 V CB 2.418 34.246 31.823 0.008 0.000 1.085 89 V HN 0.993 nan 8.190 nan 0.000 0.446 90 G N 0.519 109.282 108.800 -0.063 0.000 2.706 90 G HA2 0.561 4.533 3.960 0.020 0.000 0.297 90 G HA3 0.561 4.533 3.960 0.020 0.000 0.297 90 G C -1.627 173.252 174.900 -0.036 0.000 1.403 90 G CA -0.527 44.539 45.100 -0.057 0.000 0.954 90 G HN 0.468 nan 8.290 nan 0.000 0.500 91 Q N 0.116 119.866 119.800 -0.084 0.000 2.327 91 Q HA 0.599 4.951 4.340 0.020 0.000 0.254 91 Q C 0.379 176.360 176.000 -0.031 0.000 0.952 91 Q CA 0.221 55.955 55.803 -0.114 0.000 0.884 91 Q CB 1.116 29.750 28.738 -0.175 0.000 1.224 91 Q HN 0.924 nan 8.270 nan 0.000 0.422 92 S N 1.940 117.648 115.700 0.014 0.000 2.625 92 S HA 0.679 5.161 4.470 0.020 0.000 0.271 92 S C -1.369 173.307 174.600 0.126 0.000 1.161 92 S CA -1.014 57.251 58.200 0.108 0.000 0.820 92 S CB 0.535 63.879 63.200 0.239 0.000 1.137 92 S HN 0.469 nan 8.310 nan 0.000 0.470 93 L N 1.012 122.353 121.223 0.197 0.000 2.325 93 L HA 0.601 4.954 4.340 0.020 0.000 0.278 93 L C -0.909 176.162 176.870 0.335 0.000 1.023 93 L CA -0.814 54.143 54.840 0.194 0.000 0.811 93 L CB 1.422 43.586 42.059 0.175 0.000 1.249 93 L HN 0.565 nan 8.230 nan 0.000 0.431 94 L N 4.519 125.933 121.223 0.319 0.000 2.318 94 L HA 0.502 4.854 4.340 0.020 0.000 0.277 94 L C -0.350 176.678 176.870 0.263 0.000 1.008 94 L CA -0.702 54.350 54.840 0.353 0.000 0.846 94 L CB 1.685 44.010 42.059 0.443 0.000 1.220 94 L HN 0.400 nan 8.230 nan 0.000 0.423 95 V N 0.284 120.326 119.914 0.214 0.000 2.881 95 V HA 0.554 4.687 4.120 0.020 0.000 0.316 95 V C 0.138 176.317 176.094 0.143 0.000 1.070 95 V CA -1.059 61.337 62.300 0.159 0.000 0.976 95 V CB 1.978 33.883 31.823 0.138 0.000 1.038 95 V HN 0.524 nan 8.190 nan 0.000 0.446 96 K N 2.378 122.846 120.400 0.114 0.000 2.485 96 K HA 0.084 4.416 4.320 0.020 0.000 0.277 96 K C 0.229 176.882 176.600 0.088 0.000 0.990 96 K CA 0.371 56.716 56.287 0.097 0.000 0.994 96 K CB 0.352 32.897 32.500 0.074 0.000 0.906 96 K HN 0.877 nan 8.250 nan 0.000 0.488 97 K N 1.234 121.682 120.400 0.080 0.000 2.491 97 K HA -0.097 4.235 4.320 0.020 0.000 0.279 97 K C 0.811 177.437 176.600 0.043 0.000 1.026 97 K CA 1.356 57.679 56.287 0.059 0.000 1.070 97 K CB -0.009 32.509 32.500 0.030 0.000 0.887 97 K HN 0.872 nan 8.250 nan 0.000 0.481 98 G N 2.990 111.817 108.800 0.045 0.000 2.561 98 G HA2 -0.254 3.718 3.960 0.020 0.000 0.203 98 G HA3 -0.254 3.718 3.960 0.020 0.000 0.203 98 G C 0.409 175.334 174.900 0.041 0.000 1.101 98 G CA 0.054 45.175 45.100 0.035 0.000 0.711 98 G HN 0.624 nan 8.290 nan 0.000 0.511 99 L N 0.747 122.001 121.223 0.051 0.000 2.737 99 L HA 0.589 4.942 4.340 0.020 0.000 0.236 99 L C 1.881 178.789 176.870 0.063 0.000 1.219 99 L CA 1.079 55.952 54.840 0.054 0.000 1.021 99 L CB 0.058 42.151 42.059 0.056 0.000 1.291 99 L HN 0.355 nan 8.230 nan 0.000 0.470 100 E N -0.506 119.731 120.200 0.062 0.000 2.299 100 E HA 0.004 4.366 4.350 0.020 0.000 0.193 100 E C -0.086 176.543 176.600 0.048 0.000 0.998 100 E CA 0.268 56.706 56.400 0.063 0.000 0.851 100 E CB -0.082 29.658 29.700 0.067 0.000 0.795 100 E HN 0.435 nan 8.360 nan 0.000 0.492 101 K N 0.707 121.131 120.400 0.040 0.000 2.295 101 K HA 0.276 4.609 4.320 0.020 0.000 0.270 101 K C 1.148 177.765 176.600 0.027 0.000 1.011 101 K CA 0.693 56.998 56.287 0.031 0.000 0.953 101 K CB 0.871 33.386 32.500 0.026 0.000 0.956 101 K HN 0.270 nan 8.250 nan 0.000 0.477 102 G N 0.498 109.311 108.800 0.022 0.000 2.550 102 G HA2 -0.337 3.635 3.960 0.020 0.000 0.233 102 G HA3 -0.337 3.635 3.960 0.020 0.000 0.233 102 G C 0.301 175.211 174.900 0.016 0.000 1.170 102 G CA 0.305 45.415 45.100 0.017 0.000 0.693 102 G HN 0.688 nan 8.290 nan 0.000 0.512 103 V N -0.613 119.316 119.914 0.024 0.000 2.788 103 V HA 0.638 4.770 4.120 0.020 0.000 0.307 103 V C 1.126 177.230 176.094 0.017 0.000 1.069 103 V CA 1.304 63.618 62.300 0.023 0.000 1.173 103 V CB 1.535 33.385 31.823 0.044 0.000 0.925 103 V HN 0.275 nan 8.190 nan 0.000 0.492 104 K N 2.265 122.668 120.400 0.004 0.000 2.511 104 K HA 0.353 4.685 4.320 0.020 0.000 0.209 104 K C 0.420 177.018 176.600 -0.004 0.000 1.301 104 K CA 0.547 56.833 56.287 -0.001 0.000 0.967 104 K CB 1.160 33.653 32.500 -0.012 0.000 1.109 104 K HN 0.811 nan 8.250 nan 0.000 0.561 105 S N -0.961 114.727 115.700 -0.020 0.000 2.625 105 S HA 0.216 4.699 4.470 0.020 0.000 0.271 105 S C 0.284 174.865 174.600 -0.032 0.000 1.161 105 S CA -0.659 57.519 58.200 -0.037 0.000 0.820 105 S CB 0.569 63.684 63.200 -0.143 0.000 1.137 105 S HN 0.219 nan 8.310 nan 0.000 0.470 106 Y N 1.777 122.075 120.300 -0.003 0.000 2.274 106 Y HA 0.145 4.707 4.550 0.021 0.000 0.290 106 Y C 1.669 177.559 175.900 -0.016 0.000 1.145 106 Y CA 1.646 59.760 58.100 0.024 0.000 1.203 106 Y CB -0.568 37.903 38.460 0.018 0.000 0.984 106 Y HN 0.588 nan 8.280 nan 0.000 0.533 107 K N 0.645 120.504 120.400 -0.901 0.000 2.160 107 K HA -0.185 4.147 4.320 0.020 0.000 0.206 107 K C 0.983 177.450 176.600 -0.222 0.000 1.047 107 K CA 1.770 57.661 56.287 -0.659 0.000 0.930 107 K CB -0.422 31.680 32.500 -0.663 0.000 0.720 107 K HN 0.631 nan 8.250 nan 0.000 0.450 108 D N 0.014 120.338 120.400 -0.127 0.000 2.338 108 D HA -0.088 4.565 4.640 0.020 0.000 0.239 108 D C 0.667 176.994 176.300 0.045 0.000 1.095 108 D CA 0.470 54.451 54.000 -0.032 0.000 0.888 108 D CB 0.105 40.889 40.800 -0.026 0.000 0.899 108 D HN 0.064 nan 8.370 nan 0.000 0.525 109 L N -0.004 121.287 121.223 0.114 0.000 2.766 109 L HA 0.191 4.543 4.340 0.020 0.000 0.242 109 L C 0.268 177.310 176.870 0.287 0.000 1.136 109 L CA 0.151 55.111 54.840 0.201 0.000 0.933 109 L CB -0.132 42.087 42.059 0.267 0.000 1.241 109 L HN -0.056 nan 8.230 nan 0.000 0.522 110 D N 2.037 122.573 120.400 0.227 0.000 2.631 110 D HA 0.161 4.813 4.640 0.020 0.000 0.227 110 D C -0.046 176.336 176.300 0.137 0.000 1.146 110 D CA 0.223 54.376 54.000 0.254 0.000 1.009 110 D CB 0.350 41.193 40.800 0.072 0.000 1.057 110 D HN -0.039 nan 8.370 nan 0.000 0.509 111 K N 1.941 122.420 120.400 0.132 0.000 2.316 111 K HA 0.323 4.655 4.320 0.020 0.000 0.251 111 K C -2.108 174.539 176.600 0.078 0.000 0.934 111 K CA -1.911 54.425 56.287 0.081 0.000 0.802 111 K CB 1.827 34.364 32.500 0.063 0.000 1.171 111 K HN -0.125 nan 8.250 nan 0.000 0.426 112 P HA -0.123 nan 4.420 nan 0.000 0.226 112 P C 0.277 177.604 177.300 0.045 0.000 1.146 112 P CA 1.142 64.273 63.100 0.052 0.000 0.773 112 P CB 0.307 32.031 31.700 0.040 0.000 0.772 113 E N -1.019 119.207 120.200 0.045 0.000 2.216 113 E HA 0.004 4.366 4.350 0.020 0.000 0.192 113 E C 0.525 177.149 176.600 0.041 0.000 0.988 113 E CA 0.434 56.858 56.400 0.039 0.000 0.834 113 E CB -0.183 29.539 29.700 0.037 0.000 0.772 113 E HN 0.275 nan 8.360 nan 0.000 0.479 114 L N 0.632 121.884 121.223 0.048 0.000 2.334 114 L HA 0.357 4.709 4.340 0.020 0.000 0.275 114 L C -0.128 176.758 176.870 0.027 0.000 1.036 114 L CA -0.670 54.195 54.840 0.043 0.000 0.807 114 L CB 1.834 43.926 42.059 0.055 0.000 1.231 114 L HN -0.179 nan 8.230 nan 0.000 0.438 115 T N 3.479 118.045 114.554 0.020 0.000 2.756 115 T HA 0.471 4.833 4.350 0.020 0.000 0.290 115 T C -0.581 174.108 174.700 -0.018 0.000 0.985 115 T CA -0.305 61.801 62.100 0.010 0.000 0.955 115 T CB 1.143 70.032 68.868 0.036 0.000 0.930 115 T HN 0.215 nan 8.240 nan 0.000 0.451 116 L N 6.346 127.523 121.223 -0.075 0.000 2.317 116 L HA 0.838 5.190 4.340 0.020 0.000 0.281 116 L C -0.600 176.227 176.870 -0.072 0.000 1.024 116 L CA -0.632 54.118 54.840 -0.150 0.000 0.810 116 L CB 1.223 43.044 42.059 -0.396 0.000 1.240 116 L HN 0.493 nan 8.230 nan 0.000 0.427 117 V N 1.462 121.376 119.914 -0.001 0.000 2.925 117 V HA 0.947 5.079 4.120 0.020 0.000 0.311 117 V C -0.500 175.665 176.094 0.118 0.000 1.104 117 V CA -0.094 62.268 62.300 0.103 0.000 0.954 117 V CB 1.566 33.569 31.823 0.301 0.000 1.022 117 V HN 0.969 nan 8.190 nan 0.000 0.427 118 T N 1.212 115.828 114.554 0.103 0.000 2.661 118 T HA 0.385 4.747 4.350 0.020 0.000 0.305 118 T C -1.330 173.428 174.700 0.096 0.000 1.441 118 T CA -0.581 61.558 62.100 0.065 0.000 0.999 118 T CB 1.916 70.684 68.868 -0.166 0.000 1.650 118 T HN 1.210 nan 8.240 nan 0.000 0.489 119 K N 1.033 121.461 120.400 0.046 0.000 2.185 119 K HA 0.419 4.751 4.320 0.020 0.000 0.271 119 K C -0.564 176.012 176.600 -0.039 0.000 1.013 119 K CA -0.510 55.792 56.287 0.025 0.000 0.943 119 K CB 0.409 32.884 32.500 -0.042 0.000 0.998 119 K HN 0.473 nan 8.250 nan 0.000 0.468 120 F N 2.817 122.709 119.950 -0.097 0.000 2.484 120 F HA 0.262 4.801 4.527 0.021 0.000 0.360 120 F C 0.905 176.621 175.800 -0.140 0.000 1.101 120 F CA 1.191 59.126 58.000 -0.109 0.000 1.251 120 F CB 0.418 39.385 39.000 -0.055 0.000 1.132 120 F HN 0.848 nan 8.300 nan 0.000 0.570 121 G N 4.213 112.256 108.800 -1.262 0.000 2.351 121 G HA2 -0.034 3.938 3.960 0.020 0.000 0.297 121 G HA3 -0.034 3.938 3.960 0.020 0.000 0.297 121 G C -1.020 173.491 174.900 -0.648 0.000 1.054 121 G CA 0.128 44.582 45.100 -1.076 0.000 1.123 121 G HN 1.152 nan 8.290 nan 0.000 0.512 122 V N 0.121 119.489 119.914 -0.910 0.000 3.077 122 V HA 0.638 4.771 4.120 0.020 0.000 0.299 122 V C 1.500 176.995 176.094 -0.999 0.000 1.276 122 V CA 0.528 62.316 62.300 -0.855 0.000 0.993 122 V CB 1.850 33.191 31.823 -0.803 0.000 1.076 122 V HN 1.353 nan 8.190 nan 0.000 0.434 123 S N 2.912 118.177 115.700 -0.725 0.000 2.488 123 S HA -0.128 4.354 4.470 0.020 0.000 0.246 123 S C 1.603 175.873 174.600 -0.549 0.000 0.992 123 S CA 1.601 59.480 58.200 -0.535 0.000 0.963 123 S CB -0.231 62.809 63.200 -0.267 0.000 0.754 123 S HN 1.438 nan 8.310 nan 0.000 0.519 124 A N 1.726 124.133 122.820 -0.688 0.000 1.929 124 A HA -0.015 4.317 4.320 0.020 0.000 0.216 124 A C 2.178 179.503 177.584 -0.431 0.000 1.176 124 A CA 1.269 52.956 52.037 -0.584 0.000 0.628 124 A CB -0.709 17.862 19.000 -0.715 0.000 0.816 124 A HN 0.712 nan 8.150 nan 0.000 0.444 125 E N -1.227 118.667 120.200 -0.511 0.000 2.150 125 E HA -0.218 4.145 4.350 0.020 0.000 0.193 125 E C 1.599 178.078 176.600 -0.201 0.000 0.985 125 E CA 1.352 57.527 56.400 -0.376 0.000 0.814 125 E CB -0.231 29.191 29.700 -0.463 0.000 0.752 125 E HN 0.693 nan 8.360 nan 0.000 0.466 126 Y N 0.315 120.510 120.300 -0.175 0.000 2.184 126 Y HA 0.067 4.629 4.550 0.020 0.000 0.290 126 Y C 2.504 178.346 175.900 -0.097 0.000 1.129 126 Y CA 0.641 58.666 58.100 -0.124 0.000 1.144 126 Y CB -1.252 37.135 38.460 -0.121 0.000 0.995 126 Y HN 0.124 nan 8.280 nan 0.000 0.513 127 A N 0.509 123.333 122.820 0.007 0.000 1.948 127 A HA -0.178 4.154 4.320 0.020 0.000 0.220 127 A C 2.507 180.103 177.584 0.019 0.000 1.177 127 A CA 2.216 54.234 52.037 -0.032 0.000 0.636 127 A CB -1.218 17.716 19.000 -0.110 0.000 0.815 127 A HN 0.417 nan 8.150 nan 0.000 0.449 128 A N -0.340 122.490 122.820 0.017 0.000 1.877 128 A HA -0.150 4.182 4.320 0.020 0.000 0.216 128 A C 2.116 179.804 177.584 0.173 0.000 1.186 128 A CA 1.863 53.967 52.037 0.112 0.000 0.620 128 A CB -0.413 18.554 19.000 -0.055 0.000 0.822 128 A HN 0.549 nan 8.150 nan 0.000 0.443 129 K N -0.813 119.645 120.400 0.097 0.000 2.026 129 K HA -0.107 4.225 4.320 0.020 0.000 0.208 129 K C 2.388 179.040 176.600 0.087 0.000 1.048 129 K CA 1.467 57.813 56.287 0.098 0.000 0.929 129 K CB -0.188 32.363 32.500 0.084 0.000 0.713 129 K HN 0.380 nan 8.250 nan 0.000 0.439 130 R N 0.346 120.884 120.500 0.063 0.000 2.083 130 R HA -0.135 4.218 4.340 0.020 0.000 0.237 130 R C 1.671 177.980 176.300 0.014 0.000 1.137 130 R CA 1.381 57.497 56.100 0.027 0.000 0.951 130 R CB -0.037 30.267 30.300 0.007 0.000 0.851 130 R HN 0.052 nan 8.270 nan 0.000 0.434 131 L N -1.108 120.120 121.223 0.007 0.000 2.416 131 L HA 0.157 4.509 4.340 0.020 0.000 0.216 131 L C -0.129 176.617 176.870 -0.208 0.000 1.098 131 L CA 0.928 55.701 54.840 -0.112 0.000 0.840 131 L CB 0.162 42.012 42.059 -0.349 0.000 0.981 131 L HN -0.035 nan 8.230 nan 0.000 0.462 132 F N -0.036 119.953 119.950 0.066 0.000 2.325 132 F HA 0.318 4.857 4.527 0.020 0.000 0.369 132 F C 1.355 177.186 175.800 0.051 0.000 1.095 132 F CA -0.529 57.517 58.000 0.077 0.000 1.082 132 F CB 0.937 39.969 39.000 0.055 0.000 1.289 132 F HN -0.213 nan 8.300 nan 0.000 0.462 133 K N 1.572 122.056 120.400 0.140 0.000 2.099 133 K HA 0.069 4.401 4.320 0.020 0.000 0.203 133 K C 1.137 177.798 176.600 0.101 0.000 1.047 133 K CA 0.868 57.210 56.287 0.092 0.000 0.963 133 K CB -0.028 32.497 32.500 0.042 0.000 0.759 133 K HN 0.452 nan 8.250 nan 0.000 0.451 134 N N 1.397 120.168 118.700 0.119 0.000 2.245 134 N HA -0.006 4.746 4.740 0.020 0.000 0.185 134 N C 0.768 176.346 175.510 0.113 0.000 1.036 134 N CA 0.452 53.561 53.050 0.100 0.000 0.857 134 N CB -0.445 38.092 38.487 0.085 0.000 1.015 134 N HN 0.044 nan 8.380 nan 0.000 0.436 135 A N 1.930 124.849 122.820 0.165 0.000 2.531 135 A HA 0.032 4.364 4.320 0.020 0.000 0.236 135 A C 0.194 177.815 177.584 0.061 0.000 1.062 135 A CA 0.101 52.207 52.037 0.114 0.000 0.760 135 A CB -0.077 18.999 19.000 0.127 0.000 0.995 135 A HN 0.205 nan 8.150 nan 0.000 0.501 136 K N 0.770 121.190 120.400 0.034 0.000 2.416 136 K HA 0.254 4.586 4.320 0.020 0.000 0.283 136 K C -0.618 175.977 176.600 -0.008 0.000 1.037 136 K CA 0.135 56.433 56.287 0.018 0.000 0.995 136 K CB 0.453 32.965 32.500 0.020 0.000 0.938 136 K HN 0.534 nan 8.250 nan 0.000 0.475 137 L N 4.123 125.338 121.223 -0.013 0.000 2.272 137 L HA 0.278 4.630 4.340 0.020 0.000 0.289 137 L C -0.957 175.881 176.870 -0.053 0.000 1.032 137 L CA -0.004 54.812 54.840 -0.042 0.000 0.810 137 L CB 0.598 42.639 42.059 -0.030 0.000 1.205 137 L HN 0.455 nan 8.230 nan 0.000 0.422 138 K N 2.844 123.196 120.400 -0.081 0.000 2.316 138 K HA 0.610 4.942 4.320 0.020 0.000 0.251 138 K C -0.814 175.597 176.600 -0.315 0.000 0.934 138 K CA -0.769 55.401 56.287 -0.195 0.000 0.802 138 K CB 2.079 34.468 32.500 -0.184 0.000 1.171 138 K HN 0.650 nan 8.250 nan 0.000 0.426 139 T N -0.401 113.887 114.554 -0.443 0.000 2.829 139 T HA 0.559 4.921 4.350 0.020 0.000 0.280 139 T C -0.835 173.537 174.700 -0.548 0.000 0.999 139 T CA -0.507 61.417 62.100 -0.294 0.000 0.983 139 T CB 0.466 69.372 68.868 0.063 0.000 0.968 139 T HN 0.402 nan 8.240 nan 0.000 0.446 140 Y N 0.612 120.956 120.300 0.074 0.000 2.753 140 Y HA 0.479 5.041 4.550 0.020 0.000 0.324 140 Y C 1.261 177.198 175.900 0.061 0.000 1.147 140 Y CA -1.311 56.815 58.100 0.043 0.000 1.173 140 Y CB 0.983 39.449 38.460 0.009 0.000 1.361 140 Y HN 0.551 nan 8.280 nan 0.000 0.545 141 D N -0.211 120.327 120.400 0.231 0.000 2.323 141 D HA 0.036 4.688 4.640 0.020 0.000 0.209 141 D C -0.113 176.252 176.300 0.107 0.000 0.973 141 D CA 1.077 55.163 54.000 0.143 0.000 0.874 141 D CB 0.202 41.065 40.800 0.105 0.000 0.930 141 D HN 0.599 nan 8.370 nan 0.000 0.521 142 T N -3.225 111.375 114.554 0.077 0.000 2.942 142 T HA 0.281 4.644 4.350 0.020 0.000 0.327 142 T C 0.728 175.385 174.700 -0.071 0.000 1.360 142 T CA -0.797 61.306 62.100 0.005 0.000 1.055 142 T CB 2.031 70.907 68.868 0.014 0.000 1.261 142 T HN -0.323 nan 8.240 nan 0.000 0.485 143 E N 1.794 121.860 120.200 -0.223 0.000 2.086 143 E HA -0.182 4.181 4.350 0.020 0.000 0.205 143 E C 2.428 178.827 176.600 -0.335 0.000 1.027 143 E CA 2.062 58.177 56.400 -0.476 0.000 0.830 143 E CB -0.719 28.350 29.700 -1.052 0.000 0.751 143 E HN 0.839 nan 8.360 nan 0.000 0.456 144 A N 0.770 123.516 122.820 -0.123 0.000 1.940 144 A HA -0.315 4.017 4.320 0.020 0.000 0.219 144 A C 2.182 179.671 177.584 -0.159 0.000 1.176 144 A CA 1.946 53.941 52.037 -0.069 0.000 0.631 144 A CB -0.571 18.457 19.000 0.047 0.000 0.814 144 A HN 0.344 nan 8.150 nan 0.000 0.446 145 E N -0.509 119.608 120.200 -0.138 0.000 2.152 145 E HA -0.002 4.360 4.350 0.020 0.000 0.192 145 E C 2.082 178.490 176.600 -0.321 0.000 0.983 145 E CA 0.773 57.063 56.400 -0.184 0.000 0.818 145 E CB -0.200 29.436 29.700 -0.106 0.000 0.758 145 E HN 0.558 nan 8.360 nan 0.000 0.467 146 A N 0.819 123.510 122.820 -0.215 0.000 1.872 146 A HA -0.125 4.207 4.320 0.020 0.000 0.214 146 A C 2.434 179.851 177.584 -0.279 0.000 1.187 146 A CA 1.575 53.546 52.037 -0.111 0.000 0.614 146 A CB -1.002 18.151 19.000 0.255 0.000 0.826 146 A HN 0.284 nan 8.150 nan 0.000 0.442 147 V N -1.981 117.531 119.914 -0.670 0.000 2.324 147 V HA -0.326 3.806 4.120 0.020 0.000 0.250 147 V C 2.316 178.172 176.094 -0.397 0.000 1.060 147 V CA 2.523 64.319 62.300 -0.841 0.000 1.042 147 V CB -1.429 29.589 31.823 -1.341 0.000 0.650 147 V HN 0.478 nan 8.190 nan 0.000 0.450 148 Q N 0.678 120.292 119.800 -0.309 0.000 2.449 148 Q HA -0.179 4.173 4.340 0.020 0.000 0.214 148 Q C 1.814 177.718 176.000 -0.160 0.000 0.986 148 Q CA 1.601 57.298 55.803 -0.177 0.000 0.893 148 Q CB -0.475 28.167 28.738 -0.160 0.000 0.940 148 Q HN 0.807 nan 8.270 nan 0.000 0.477 149 E N -1.362 118.720 120.200 -0.196 0.000 2.463 149 E HA 0.043 4.405 4.350 0.020 0.000 0.193 149 E C 0.843 177.420 176.600 -0.038 0.000 1.041 149 E CA 0.071 56.395 56.400 -0.127 0.000 0.879 149 E CB 0.533 30.135 29.700 -0.163 0.000 0.997 149 E HN 0.170 nan 8.360 nan 0.000 0.478 150 V N -0.113 119.777 119.914 -0.039 0.000 3.572 150 V HA 0.102 4.234 4.120 0.020 0.000 0.260 150 V C 1.699 177.819 176.094 0.044 0.000 1.324 150 V CA 0.219 62.530 62.300 0.018 0.000 1.068 150 V CB 0.177 32.024 31.823 0.041 0.000 0.837 150 V HN 0.162 nan 8.190 nan 0.000 0.450 151 L N 1.381 122.623 121.223 0.033 0.000 2.109 151 L HA 0.001 4.353 4.340 0.020 0.000 0.207 151 L C 1.351 178.276 176.870 0.092 0.000 1.086 151 L CA 1.368 56.266 54.840 0.096 0.000 0.760 151 L CB -0.383 41.725 42.059 0.083 0.000 0.910 151 L HN 0.649 nan 8.230 nan 0.000 0.437 152 N N -0.903 117.821 118.700 0.039 0.000 2.566 152 N HA 0.122 4.874 4.740 0.020 0.000 0.299 152 N C 1.032 176.559 175.510 0.028 0.000 1.277 152 N CA 0.073 53.144 53.050 0.034 0.000 0.965 152 N CB -0.041 38.452 38.487 0.011 0.000 1.142 152 N HN -0.108 nan 8.380 nan 0.000 0.596 153 G N -0.402 108.412 108.800 0.022 0.000 2.418 153 G HA2 -0.252 3.721 3.960 0.020 0.000 0.217 153 G HA3 -0.252 3.721 3.960 0.020 0.000 0.217 153 G C 1.130 176.045 174.900 0.024 0.000 1.158 153 G CA 0.628 45.742 45.100 0.024 0.000 0.771 153 G HN 0.539 nan 8.290 nan 0.000 0.545 154 K N 1.157 121.568 120.400 0.018 0.000 2.066 154 K HA -0.160 4.172 4.320 0.020 0.000 0.221 154 K C 1.480 178.105 176.600 0.041 0.000 1.056 154 K CA 1.576 57.879 56.287 0.026 0.000 0.950 154 K CB -0.912 31.598 32.500 0.016 0.000 0.726 154 K HN 0.435 nan 8.250 nan 0.000 0.456 155 A N 1.246 124.092 122.820 0.043 0.000 2.347 155 A HA 0.458 4.791 4.320 0.020 0.000 0.301 155 A C -0.755 176.861 177.584 0.053 0.000 1.163 155 A CA -0.747 51.324 52.037 0.057 0.000 0.860 155 A CB 0.892 19.943 19.000 0.085 0.000 1.367 155 A HN 0.116 nan 8.150 nan 0.000 0.461 159 I N 7.276 127.360 120.570 -0.811 0.000 2.406 159 I HA 0.693 4.875 4.170 0.020 0.000 0.290 159 I C -1.801 173.813 176.117 -0.839 0.000 0.999 159 I CA -0.531 60.377 61.300 -0.653 0.000 1.124 159 I CB 1.310 39.087 38.000 -0.373 0.000 1.289 159 I HN 0.695 nan 8.210 nan 0.000 0.441 160 F N 4.670 124.182 119.950 -0.730 0.000 2.926 160 F HA 0.303 4.843 4.527 0.020 0.000 0.321 160 F C -1.258 174.406 175.800 -0.228 0.000 1.168 160 F CA -0.791 56.863 58.000 -0.577 0.000 0.890 160 F CB 1.100 39.651 39.000 -0.749 0.000 1.357 160 F HN 0.311 nan 8.300 nan 0.000 0.468 161 D N 2.701 122.867 120.400 -0.390 0.000 2.417 161 D HA 0.165 4.817 4.640 0.020 0.000 0.250 161 D C 1.131 177.651 176.300 0.367 0.000 1.166 161 D CA 0.143 54.114 54.000 -0.048 0.000 0.881 161 D CB 0.922 41.644 40.800 -0.131 0.000 1.164 161 D HN 0.501 nan 8.370 nan 0.000 0.467 162 L N 5.847 127.233 121.223 0.271 0.000 2.034 162 L HA -0.170 4.182 4.340 0.020 0.000 0.217 162 L C -0.995 176.114 176.870 0.399 0.000 1.077 162 L CA 2.153 57.196 54.840 0.337 0.000 0.769 162 L CB -1.127 41.091 42.059 0.266 0.000 0.890 162 L HN 0.410 nan 8.230 nan 0.000 0.435 163 P HA -0.200 nan 4.420 nan 0.000 0.218 163 P C 1.679 179.271 177.300 0.486 0.000 1.148 163 P CA 1.348 64.737 63.100 0.482 0.000 0.822 163 P CB -0.240 31.847 31.700 0.645 0.000 0.784 164 F N 0.913 121.192 119.950 0.548 0.000 2.102 164 F HA -0.212 4.327 4.527 0.020 0.000 0.298 164 F C 1.829 177.828 175.800 0.333 0.000 1.105 164 F CA 1.610 59.905 58.000 0.491 0.000 1.239 164 F CB -0.565 38.775 39.000 0.567 0.000 0.991 164 F HN -0.144 nan 8.300 nan 0.000 0.474 165 N N 0.788 119.758 118.700 0.451 0.000 2.106 165 N HA -0.152 4.600 4.740 0.020 0.000 0.188 165 N C 2.210 177.664 175.510 -0.094 0.000 1.029 165 N CA 2.063 55.204 53.050 0.152 0.000 0.848 165 N CB -1.138 37.324 38.487 -0.042 0.000 1.007 165 N HN 0.430 nan 8.380 nan 0.000 0.423 166 V N -0.262 119.628 119.914 -0.039 0.000 2.332 166 V HA -0.138 3.994 4.120 0.020 0.000 0.248 166 V C 2.380 178.504 176.094 0.051 0.000 1.055 166 V CA 1.940 64.264 62.300 0.039 0.000 1.038 166 V CB -1.292 30.631 31.823 0.166 0.000 0.651 166 V HN 0.222 nan 8.190 nan 0.000 0.450 167 A N 0.247 123.116 122.820 0.081 0.000 1.858 167 A HA 0.018 4.350 4.320 0.020 0.000 0.216 167 A C 1.387 178.935 177.584 -0.061 0.000 1.190 167 A CA 1.317 53.403 52.037 0.081 0.000 0.617 167 A CB -0.778 18.313 19.000 0.151 0.000 0.827 167 A HN 0.628 nan 8.150 nan 0.000 0.443 171 Q N -0.113 119.476 119.800 -0.352 0.000 2.089 171 Q HA 0.074 4.426 4.340 0.020 0.000 0.195 171 Q C 1.435 177.153 176.000 -0.470 0.000 0.963 171 Q CA 1.677 57.223 55.803 -0.429 0.000 0.834 171 Q CB 0.095 28.556 28.738 -0.461 0.000 0.906 171 Q HN 0.639 nan 8.270 nan 0.000 0.452 172 K N -2.406 117.619 120.400 -0.624 0.000 2.550 172 K HA 0.190 4.523 4.320 0.020 0.000 0.205 172 K C 1.623 177.954 176.600 -0.447 0.000 1.429 172 K CA 0.499 56.412 56.287 -0.622 0.000 0.997 172 K CB 0.362 32.330 32.500 -0.885 0.000 1.328 172 K HN 0.132 nan 8.250 nan 0.000 0.546 173 G N 1.673 110.277 108.800 -0.327 0.000 2.421 173 G HA2 -0.255 3.718 3.960 0.020 0.000 0.217 173 G HA3 -0.255 3.718 3.960 0.020 0.000 0.217 173 G C 1.134 176.098 174.900 0.107 0.000 1.143 173 G CA 0.657 45.742 45.100 -0.024 0.000 0.784 173 G HN 0.162 nan 8.290 nan 0.000 0.541 174 Q N 0.463 120.296 119.800 0.054 0.000 2.165 174 Q HA -0.146 4.206 4.340 0.020 0.000 0.215 174 Q C 2.459 178.545 176.000 0.144 0.000 1.010 174 Q CA 2.070 57.926 55.803 0.090 0.000 0.896 174 Q CB -1.045 27.719 28.738 0.043 0.000 0.956 174 Q HN 0.420 nan 8.270 nan 0.000 0.413 175 G N -2.224 106.725 108.800 0.247 0.000 2.744 175 G HA2 0.019 3.991 3.960 0.020 0.000 0.211 175 G HA3 0.019 3.991 3.960 0.020 0.000 0.211 175 G C 0.735 175.687 174.900 0.086 0.000 1.146 175 G CA 0.050 45.248 45.100 0.164 0.000 0.787 175 G HN 0.383 nan 8.290 nan 0.000 0.534 176 Y N -0.892 119.424 120.300 0.027 0.000 2.353 176 Y HA 0.411 4.974 4.550 0.021 0.000 0.294 176 Y C 0.792 176.734 175.900 0.070 0.000 1.135 176 Y CA -0.555 57.571 58.100 0.043 0.000 1.176 176 Y CB 0.396 38.880 38.460 0.041 0.000 1.124 176 Y HN -0.034 nan 8.280 nan 0.000 0.537 177 L N -0.681 120.703 121.223 0.268 0.000 2.286 177 L HA 0.571 4.923 4.340 0.020 0.000 0.265 177 L C -0.623 176.362 176.870 0.193 0.000 1.012 177 L CA -1.421 53.551 54.840 0.219 0.000 0.818 177 L CB 1.902 44.113 42.059 0.253 0.000 1.337 177 L HN -0.299 nan 8.230 nan 0.000 0.438 178 V N -0.064 119.966 119.914 0.193 0.000 2.735 178 V HA 0.383 4.515 4.120 0.020 0.000 0.310 178 V C -0.761 175.493 176.094 0.266 0.000 1.061 178 V CA -0.725 61.692 62.300 0.194 0.000 0.913 178 V CB 1.801 33.708 31.823 0.141 0.000 1.005 178 V HN 0.729 nan 8.190 nan 0.000 0.428 179 H N 4.862 124.017 119.070 0.142 0.000 2.718 179 H HA 0.455 5.023 4.556 0.020 0.000 0.295 179 H C -1.005 174.402 175.328 0.132 0.000 1.051 179 H CA -0.886 55.256 56.048 0.157 0.000 1.260 179 H CB 1.548 31.411 29.762 0.169 0.000 1.403 179 H HN 0.588 nan 8.280 nan 0.000 0.488 180 L N 6.967 128.205 121.223 0.025 0.000 2.385 180 L HA 0.088 4.440 4.340 0.020 0.000 0.281 180 L C 0.859 177.573 176.870 -0.259 0.000 1.106 180 L CA 0.100 54.891 54.840 -0.082 0.000 0.856 180 L CB 0.378 42.469 42.059 0.054 0.000 1.186 180 L HN 0.703 nan 8.230 nan 0.000 0.453 181 D N 1.463 121.620 120.400 -0.406 0.000 2.340 181 D HA -0.021 4.631 4.640 0.020 0.000 0.217 181 D C -0.210 176.047 176.300 -0.071 0.000 1.081 181 D CA -0.167 53.612 54.000 -0.367 0.000 0.842 181 D CB -0.203 40.387 40.800 -0.349 0.000 0.934 181 D HN 0.519 nan 8.370 nan 0.000 0.511 182 T N 1.894 116.430 114.554 -0.030 0.000 2.765 182 T HA 0.123 4.486 4.350 0.020 0.000 0.284 182 T C 0.697 175.418 174.700 0.035 0.000 0.946 182 T CA -0.241 61.872 62.100 0.021 0.000 1.185 182 T CB 0.677 69.572 68.868 0.045 0.000 0.887 182 T HN 0.213 nan 8.240 nan 0.000 0.532 183 S N 4.389 120.113 115.700 0.039 0.000 2.498 183 S HA 0.153 4.636 4.470 0.020 0.000 0.281 183 S C 1.039 175.646 174.600 0.011 0.000 1.265 183 S CA -0.788 57.432 58.200 0.034 0.000 1.071 183 S CB 0.129 63.353 63.200 0.041 0.000 0.894 183 S HN 0.648 nan 8.310 nan 0.000 0.491 184 L N 2.789 123.992 121.223 -0.034 0.000 2.477 184 L HA 0.169 4.521 4.340 0.020 0.000 0.220 184 L C 1.287 178.103 176.870 -0.091 0.000 1.106 184 L CA 0.347 55.124 54.840 -0.106 0.000 0.851 184 L CB -0.655 41.260 42.059 -0.240 0.000 0.994 184 L HN 0.915 nan 8.230 nan 0.000 0.462 185 T N -4.225 110.299 114.554 -0.051 0.000 2.864 185 T HA 0.396 4.758 4.350 0.020 0.000 0.289 185 T C -1.397 173.336 174.700 0.056 0.000 1.082 185 T CA -0.554 61.535 62.100 -0.018 0.000 1.009 185 T CB 2.199 71.029 68.868 -0.063 0.000 1.234 185 T HN -0.039 nan 8.240 nan 0.000 0.526 186 Y N 0.352 120.612 120.300 -0.068 0.000 2.426 186 Y HA 0.535 5.097 4.550 0.020 0.000 0.325 186 Y C -0.876 174.981 175.900 -0.072 0.000 0.989 186 Y CA -0.545 57.518 58.100 -0.061 0.000 1.284 186 Y CB 1.075 39.503 38.460 -0.054 0.000 1.104 186 Y HN 0.775 nan 8.280 nan 0.000 0.481 187 E N 8.128 128.186 120.200 -0.237 0.000 2.235 187 E HA 0.289 4.652 4.350 0.020 0.000 0.252 187 E C -2.761 173.665 176.600 -0.290 0.000 0.886 187 E CA -2.406 53.874 56.400 -0.200 0.000 0.767 187 E CB 1.544 31.149 29.700 -0.158 0.000 1.205 187 E HN 0.347 nan 8.360 nan 0.000 0.421 188 P HA 0.080 nan 4.420 nan 0.000 0.276 188 P C -0.726 176.471 177.300 -0.171 0.000 1.264 188 P CA -0.448 62.516 63.100 -0.227 0.000 0.769 188 P CB 0.507 32.114 31.700 -0.155 0.000 0.840 189 L N 3.497 124.631 121.223 -0.150 0.000 2.418 189 L HA 0.718 5.070 4.340 0.020 0.000 0.265 189 L C 1.295 178.230 176.870 0.109 0.000 1.143 189 L CA 0.277 55.098 54.840 -0.032 0.000 0.809 189 L CB 0.310 42.333 42.059 -0.061 0.000 1.124 189 L HN 0.510 nan 8.230 nan 0.000 0.456 190 G N 0.015 108.995 108.800 0.300 0.000 2.704 190 G HA2 0.479 4.451 3.960 0.020 0.000 0.293 190 G HA3 0.479 4.451 3.960 0.020 0.000 0.293 190 G C -1.990 173.214 174.900 0.506 0.000 1.421 190 G CA -0.572 44.718 45.100 0.316 0.000 0.870 190 G HN 0.291 nan 8.290 nan 0.000 0.492 191 W N 0.481 121.959 121.300 0.297 0.000 2.272 191 W HA 0.647 5.318 4.660 0.018 0.000 0.318 191 W C 0.345 176.917 176.519 0.088 0.000 1.255 191 W CA -1.186 56.231 57.345 0.121 0.000 1.200 191 W CB 1.209 30.644 29.460 -0.042 0.000 1.170 191 W HN 0.686 nan 8.180 nan 0.000 0.549 192 A N 4.916 127.826 122.820 0.150 0.000 2.330 192 A HA 0.876 5.209 4.320 0.020 0.000 0.327 192 A C -0.649 176.883 177.584 -0.087 0.000 1.155 192 A CA -0.695 51.222 52.037 -0.199 0.000 0.803 192 A CB 0.806 19.506 19.000 -0.500 0.000 1.208 192 A HN 0.598 nan 8.150 nan 0.000 0.477 193 I N -1.068 119.432 120.570 -0.118 0.000 2.957 193 I HA 0.657 4.839 4.170 0.020 0.000 0.310 193 I C -0.111 175.974 176.117 -0.053 0.000 1.063 193 I CA -1.248 60.036 61.300 -0.027 0.000 1.033 193 I CB 1.815 39.830 38.000 0.025 0.000 1.230 193 I HN 0.663 nan 8.210 nan 0.000 0.447 194 K N 2.911 123.305 120.400 -0.010 0.000 2.414 194 K HA 0.206 4.539 4.320 0.020 0.000 0.272 194 K C -0.389 176.206 176.600 -0.008 0.000 0.993 194 K CA -0.136 56.132 56.287 -0.032 0.000 0.964 194 K CB 0.705 33.186 32.500 -0.032 0.000 0.925 194 K HN 0.622 nan 8.250 nan 0.000 0.487 195 K N 1.404 121.791 120.400 -0.022 0.000 2.180 195 K HA 0.156 4.488 4.320 0.020 0.000 0.251 195 K C 0.778 177.384 176.600 0.010 0.000 1.014 195 K CA 0.601 56.886 56.287 -0.005 0.000 0.913 195 K CB 0.518 33.013 32.500 -0.009 0.000 1.008 195 K HN 0.941 nan 8.250 nan 0.000 0.490 196 G N 0.777 109.589 108.800 0.021 0.000 2.213 196 G HA2 -0.207 3.765 3.960 0.020 0.000 0.236 196 G HA3 -0.207 3.765 3.960 0.020 0.000 0.236 196 G C -0.280 174.642 174.900 0.038 0.000 0.991 196 G CA 0.084 45.197 45.100 0.022 0.000 0.629 196 G HN 0.633 nan 8.290 nan 0.000 0.517 197 D N 1.165 121.602 120.400 0.063 0.000 2.505 197 D HA 0.472 5.124 4.640 0.020 0.000 0.242 197 D C -0.445 175.927 176.300 0.121 0.000 1.136 197 D CA -1.716 52.343 54.000 0.098 0.000 0.954 197 D CB 1.330 42.215 40.800 0.141 0.000 1.002 197 D HN 0.187 nan 8.370 nan 0.000 0.512 198 P HA -0.069 nan 4.420 nan 0.000 0.221 198 P C 0.676 178.056 177.300 0.134 0.000 1.150 198 P CA 0.693 63.851 63.100 0.096 0.000 0.800 198 P CB 0.757 32.500 31.700 0.071 0.000 0.787 199 D N -0.835 119.655 120.400 0.150 0.000 2.123 199 D HA -0.110 4.542 4.640 0.020 0.000 0.200 199 D C 1.670 178.157 176.300 0.311 0.000 0.976 199 D CA 0.722 54.836 54.000 0.188 0.000 0.831 199 D CB -0.981 39.899 40.800 0.134 0.000 0.974 199 D HN 0.043 nan 8.370 nan 0.000 0.469 200 F N 1.508 121.518 119.950 0.100 0.000 2.216 200 F HA -0.046 4.492 4.527 0.017 0.000 0.300 200 F C 2.052 177.983 175.800 0.220 0.000 1.085 200 F CA 0.552 58.630 58.000 0.130 0.000 1.326 200 F CB -0.534 38.494 39.000 0.046 0.000 1.027 200 F HN -0.088 nan 8.300 nan 0.000 0.497 201 L N -0.197 121.157 121.223 0.219 0.000 1.994 201 L HA -0.273 4.079 4.340 0.020 0.000 0.208 201 L C 2.593 179.532 176.870 0.115 0.000 1.071 201 L CA 1.770 56.675 54.840 0.107 0.000 0.745 201 L CB -0.826 41.282 42.059 0.082 0.000 0.892 201 L HN 0.178 nan 8.230 nan 0.000 0.431 202 N N -0.359 118.420 118.700 0.131 0.000 2.061 202 N HA -0.287 4.466 4.740 0.020 0.000 0.193 202 N C 1.864 177.465 175.510 0.152 0.000 1.030 202 N CA 1.960 55.048 53.050 0.064 0.000 0.856 202 N CB -0.262 38.306 38.487 0.136 0.000 1.023 202 N HN 0.364 nan 8.380 nan 0.000 0.424 203 W N 1.176 122.579 121.300 0.171 0.000 2.332 203 W HA -0.139 4.526 4.660 0.009 0.000 0.321 203 W C 2.255 178.912 176.519 0.231 0.000 1.219 203 W CA 0.855 58.344 57.345 0.241 0.000 1.277 203 W CB -0.584 29.047 29.460 0.286 0.000 1.161 203 W HN 0.061 nan 8.180 nan 0.000 0.476 204 L N 1.110 122.623 121.223 0.483 0.000 2.127 204 L HA -0.233 4.119 4.340 0.020 0.000 0.211 204 L C 1.938 178.989 176.870 0.301 0.000 1.089 204 L CA 1.783 56.880 54.840 0.428 0.000 0.757 204 L CB -1.688 40.506 42.059 0.226 0.000 0.899 204 L HN 0.155 nan 8.230 nan 0.000 0.434 205 N N -1.606 117.154 118.700 0.100 0.000 2.333 205 N HA -0.119 4.634 4.740 0.020 0.000 0.178 205 N C 1.745 177.223 175.510 -0.053 0.000 1.018 205 N CA 0.625 53.666 53.050 -0.016 0.000 0.882 205 N CB 0.028 38.439 38.487 -0.127 0.000 0.984 205 N HN 0.406 nan 8.380 nan 0.000 0.434 206 H N -0.583 118.480 119.070 -0.012 0.000 2.395 206 H HA -0.037 4.531 4.556 0.019 0.000 0.299 206 H C 1.723 176.986 175.328 -0.109 0.000 1.070 206 H CA 0.504 56.506 56.048 -0.077 0.000 1.356 206 H CB -0.510 29.180 29.762 -0.120 0.000 1.401 206 H HN 0.202 nan 8.280 nan 0.000 0.524 207 F N 1.689 121.500 119.950 -0.231 0.000 2.134 207 F HA -0.170 4.368 4.527 0.018 0.000 0.299 207 F C 2.291 178.097 175.800 0.009 0.000 1.097 207 F CA 0.816 58.642 58.000 -0.290 0.000 1.264 207 F CB -0.571 38.068 39.000 -0.601 0.000 1.001 207 F HN 0.078 nan 8.300 nan 0.000 0.479 208 L N 1.253 122.428 121.223 -0.080 0.000 2.046 208 L HA 0.004 4.356 4.340 0.020 0.000 0.208 208 L C 2.387 179.165 176.870 -0.154 0.000 1.077 208 L CA 2.187 56.945 54.840 -0.137 0.000 0.747 208 L CB -1.562 40.440 42.059 -0.095 0.000 0.896 208 L HN 0.145 nan 8.230 nan 0.000 0.432 209 A N -1.067 121.721 122.820 -0.054 0.000 1.940 209 A HA -0.223 4.109 4.320 0.020 0.000 0.219 209 A C 2.239 179.888 177.584 0.108 0.000 1.176 209 A CA 1.673 53.744 52.037 0.058 0.000 0.631 209 A CB -0.602 18.450 19.000 0.086 0.000 0.814 209 A HN 0.630 nan 8.150 nan 0.000 0.446 210 Q N -0.091 119.698 119.800 -0.018 0.000 1.993 210 Q HA -0.185 4.167 4.340 0.020 0.000 0.202 210 Q C 2.219 178.222 176.000 0.005 0.000 0.984 210 Q CA 1.970 57.771 55.803 -0.004 0.000 0.837 210 Q CB -0.549 28.171 28.738 -0.029 0.000 0.902 210 Q HN 0.921 nan 8.270 nan 0.000 0.423 211 I N -1.699 118.804 120.570 -0.112 0.000 2.700 211 I HA -0.163 4.019 4.170 0.020 0.000 0.261 211 I C 1.598 177.738 176.117 0.039 0.000 1.219 211 I CA 1.290 62.567 61.300 -0.037 0.000 1.463 211 I CB -0.172 37.754 38.000 -0.123 0.000 1.092 211 I HN -0.094 nan 8.210 nan 0.000 0.452 212 K N 0.188 120.550 120.400 -0.063 0.000 2.400 212 K HA 0.030 4.363 4.320 0.020 0.000 0.194 212 K C 0.899 177.337 176.600 -0.270 0.000 1.033 212 K CA 0.776 56.925 56.287 -0.229 0.000 1.021 212 K CB -0.009 32.243 32.500 -0.414 0.000 0.808 212 K HN 0.543 nan 8.250 nan 0.000 0.505 213 H N -0.731 118.316 119.070 -0.039 0.000 2.874 213 H HA 0.083 4.652 4.556 0.022 0.000 0.264 213 H C 1.013 176.343 175.328 0.005 0.000 1.007 213 H CA 0.101 56.135 56.048 -0.023 0.000 1.207 213 H CB 0.704 30.447 29.762 -0.032 0.000 1.487 213 H HN 0.002 nan 8.280 nan 0.000 0.505 214 D N -0.921 119.547 120.400 0.112 0.000 2.183 214 D HA 0.047 4.699 4.640 0.020 0.000 0.205 214 D C 1.947 178.298 176.300 0.085 0.000 0.962 214 D CA 1.443 55.498 54.000 0.092 0.000 0.849 214 D CB 0.304 41.156 40.800 0.087 0.000 0.978 214 D HN 0.518 nan 8.370 nan 0.000 0.488 215 G N -0.559 108.297 108.800 0.094 0.000 2.259 215 G HA2 -0.322 3.651 3.960 0.020 0.000 0.217 215 G HA3 -0.322 3.651 3.960 0.020 0.000 0.217 215 G C 1.423 176.404 174.900 0.134 0.000 1.001 215 G CA 0.883 46.045 45.100 0.104 0.000 0.627 215 G HN 0.360 nan 8.290 nan 0.000 0.501 216 S N -0.146 115.637 115.700 0.139 0.000 2.355 216 S HA -0.058 4.425 4.470 0.020 0.000 0.222 216 S C 1.884 176.611 174.600 0.211 0.000 1.031 216 S CA 1.658 59.949 58.200 0.152 0.000 0.993 216 S CB -0.611 62.668 63.200 0.131 0.000 0.859 216 S HN 0.798 nan 8.310 nan 0.000 0.453 217 Y N 3.063 123.434 120.300 0.119 0.000 2.081 217 Y HA -0.245 4.317 4.550 0.020 0.000 0.280 217 Y C 1.861 177.933 175.900 0.286 0.000 1.163 217 Y CA 2.155 60.381 58.100 0.209 0.000 1.135 217 Y CB -0.533 38.016 38.460 0.148 0.000 0.970 217 Y HN 0.146 nan 8.280 nan 0.000 0.498 218 D N 0.108 120.735 120.400 0.379 0.000 2.144 218 D HA -0.180 4.473 4.640 0.020 0.000 0.199 218 D C 2.037 178.473 176.300 0.228 0.000 0.984 218 D CA 1.451 55.623 54.000 0.286 0.000 0.834 218 D CB -0.342 40.575 40.800 0.196 0.000 0.955 218 D HN 0.545 nan 8.370 nan 0.000 0.465 219 E N 0.172 120.479 120.200 0.179 0.000 2.049 219 E HA -0.161 4.202 4.350 0.020 0.000 0.198 219 E C 2.314 179.005 176.600 0.151 0.000 1.007 219 E CA 0.738 57.218 56.400 0.133 0.000 0.809 219 E CB -0.151 29.613 29.700 0.107 0.000 0.749 219 E HN 0.299 nan 8.360 nan 0.000 0.450 220 L N -0.281 121.073 121.223 0.217 0.000 2.201 220 L HA -0.175 4.177 4.340 0.020 0.000 0.212 220 L C 2.441 179.612 176.870 0.502 0.000 1.105 220 L CA 0.760 55.812 54.840 0.353 0.000 0.775 220 L CB -0.441 41.812 42.059 0.322 0.000 0.913 220 L HN 0.189 nan 8.230 nan 0.000 0.440 221 Y N 0.950 121.392 120.300 0.237 0.000 2.133 221 Y HA -0.233 4.330 4.550 0.020 0.000 0.287 221 Y C 2.746 178.733 175.900 0.145 0.000 1.134 221 Y CA 1.577 59.757 58.100 0.132 0.000 1.133 221 Y CB 0.026 38.482 38.460 -0.007 0.000 0.987 221 Y HN 0.081 nan 8.280 nan 0.000 0.502 222 E N 0.158 120.476 120.200 0.197 0.000 2.097 222 E HA -0.311 4.051 4.350 0.020 0.000 0.196 222 E C 2.344 178.907 176.600 -0.061 0.000 1.000 222 E CA 1.519 57.964 56.400 0.076 0.000 0.804 222 E CB -0.260 29.494 29.700 0.091 0.000 0.740 222 E HN 0.362 nan 8.360 nan 0.000 0.454 223 R N -0.620 119.810 120.500 -0.117 0.000 2.096 223 R HA -0.191 4.162 4.340 0.020 0.000 0.240 223 R C 1.733 177.691 176.300 -0.571 0.000 1.139 223 R CA 2.264 58.139 56.100 -0.376 0.000 0.952 223 R CB -0.241 29.736 30.300 -0.537 0.000 0.854 223 R HN 0.181 nan 8.270 nan 0.000 0.436 224 W N -2.722 118.326 121.300 -0.420 0.000 2.871 224 W HA 0.273 4.945 4.660 0.020 0.000 0.267 224 W C 1.312 177.268 176.519 -0.940 0.000 1.180 224 W CA -0.627 56.185 57.345 -0.888 0.000 1.463 224 W CB 0.065 28.827 29.460 -1.164 0.000 0.966 224 W HN -0.069 nan 8.180 nan 0.000 0.605 225 F N -0.464 119.224 119.950 -0.436 0.000 2.569 225 F HA 0.027 4.566 4.527 0.020 0.000 0.295 225 F C 1.748 177.408 175.800 -0.232 0.000 1.115 225 F CA 0.741 58.443 58.000 -0.497 0.000 1.450 225 F CB -0.564 37.738 39.000 -1.162 0.000 1.107 225 F HN -0.295 nan 8.300 nan 0.000 0.563 226 V N -1.916 117.973 119.914 -0.041 0.000 2.948 226 V HA 0.009 4.142 4.120 0.020 0.000 0.234 226 V C 1.619 177.733 176.094 0.035 0.000 1.205 226 V CA 0.487 62.803 62.300 0.027 0.000 1.234 226 V CB -0.445 31.400 31.823 0.037 0.000 1.020 226 V HN -0.046 nan 8.190 nan 0.000 0.491 227 D N 1.376 121.786 120.400 0.015 0.000 2.123 227 D HA -0.143 4.510 4.640 0.020 0.000 0.196 227 D C 1.811 178.087 176.300 -0.040 0.000 0.992 227 D CA 2.864 56.857 54.000 -0.012 0.000 0.833 227 D CB -0.181 40.589 40.800 -0.049 0.000 0.954 227 D HN 0.745 nan 8.370 nan 0.000 0.455 228 T N -3.386 111.143 114.554 -0.041 0.000 5.979 228 T HA -0.281 4.082 4.350 0.020 0.000 0.273 228 T C 1.175 175.669 174.700 -0.344 0.000 2.195 228 T CA 1.739 63.668 62.100 -0.285 0.000 3.693 228 T CB -1.784 66.951 68.868 -0.221 0.000 0.944 228 T HN 0.157 nan 8.240 nan 0.000 1.117 229 K N 1.387 121.672 120.400 -0.191 0.000 2.097 229 K HA 0.063 4.396 4.320 0.020 0.000 0.206 229 K C 2.188 178.694 176.600 -0.156 0.000 1.049 229 K CA 2.032 58.226 56.287 -0.154 0.000 0.933 229 K CB -0.654 31.782 32.500 -0.106 0.000 0.717 229 K HN 0.877 nan 8.250 nan 0.000 0.442 230 W N 0.450 121.633 121.300 -0.195 0.000 2.374 230 W HA -0.179 4.494 4.660 0.022 0.000 0.288 230 W C 0.895 177.378 176.519 -0.060 0.000 1.218 230 W CA 0.367 57.614 57.345 -0.163 0.000 1.245 230 W CB -0.810 28.505 29.460 -0.242 0.000 1.126 230 W HN -0.071 nan 8.180 nan 0.000 0.545 231 L N 1.658 122.485 121.223 -0.660 0.000 2.083 231 L HA -0.176 4.176 4.340 0.020 0.000 0.209 231 L C 2.730 179.457 176.870 -0.238 0.000 1.083 231 L CA 1.892 56.385 54.840 -0.579 0.000 0.752 231 L CB -1.669 39.973 42.059 -0.695 0.000 0.899 231 L HN -0.030 nan 8.230 nan 0.000 0.433 232 E N 0.480 120.573 120.200 -0.178 0.000 2.187 232 E HA -0.210 4.152 4.350 0.020 0.000 0.199 232 E C 0.603 177.173 176.600 -0.050 0.000 1.004 232 E CA 0.875 57.212 56.400 -0.105 0.000 0.813 232 E CB 0.101 29.754 29.700 -0.079 0.000 0.736 232 E HN 0.384 nan 8.360 nan 0.000 0.468 233 K N 0.000 120.401 120.400 0.002 0.000 2.780 233 K HA 0.000 4.332 4.320 0.020 0.000 0.191 233 K CA 0.000 56.342 56.287 0.092 0.000 0.838 233 K CB 0.000 32.538 32.500 0.062 0.000 1.064 233 K HN 0.000 nan 8.250 nan 0.000 0.543