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 1kr5_1_A DATA FIRST_RESID 7 DATA SEQUENCE ASHSELIHNL RKNGIIKTDK VFEVMLATDR SHYAKCNPYM DSPQSIGFQA DATA SEQUENCE TISAPHMHAY ALELLFDQLH EGAKALDVGS GSGILTACFA RMVGCTGKVI DATA SEQUENCE GIDHIKELVD DSVNNVRKDD PTLLSSGRVQ LVVGDGRMGY AEEAPYDAIH DATA SEQUENCE VGAAAPVVPQ ALIDQLKPGG RLILPVGPAG GNQMLEQYDK LQDGSIKMKP DATA SEQUENCE LMGVIYVPLT DKEKQWSR 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.710 177.584 0.210 0.000 1.274 7 A CA 0.000 52.114 52.037 0.128 0.000 0.836 7 A CB 0.000 19.035 19.000 0.059 0.000 0.831 8 S N -1.823 113.897 115.700 0.033 0.000 2.697 8 S HA 0.600 5.119 4.470 0.081 0.000 0.289 8 S C 0.447 174.584 174.600 -0.773 0.000 1.149 8 S CA 0.389 58.461 58.200 -0.213 0.000 0.850 8 S CB 1.050 64.171 63.200 -0.132 0.000 1.151 8 S HN 0.446 nan 8.310 nan 0.000 0.491 9 H N 0.868 119.201 119.070 -1.229 0.000 2.333 9 H HA 0.103 4.707 4.556 0.080 0.000 0.302 9 H C 2.305 177.400 175.328 -0.389 0.000 1.075 9 H CA 2.484 57.961 56.048 -0.951 0.000 1.348 9 H CB -0.388 28.973 29.762 -0.667 0.000 1.393 9 H HN 0.580 nan 8.280 nan 0.000 0.509 10 S N -0.304 115.250 115.700 -0.244 0.000 2.353 10 S HA -0.261 4.257 4.470 0.081 0.000 0.222 10 S C 2.176 176.688 174.600 -0.146 0.000 1.035 10 S CA 1.832 59.944 58.200 -0.147 0.000 1.025 10 S CB -0.422 62.689 63.200 -0.148 0.000 0.902 10 S HN 0.694 nan 8.310 nan 0.000 0.440 11 E N 0.026 120.110 120.200 -0.194 0.000 2.058 11 E HA -0.210 4.189 4.350 0.081 0.000 0.194 11 E C 2.154 178.714 176.600 -0.067 0.000 0.997 11 E CA 1.559 57.886 56.400 -0.122 0.000 0.801 11 E CB -0.395 29.247 29.700 -0.096 0.000 0.746 11 E HN 0.487 nan 8.360 nan 0.000 0.450 12 L N 1.062 122.197 121.223 -0.147 0.000 1.989 12 L HA -0.208 4.181 4.340 0.081 0.000 0.211 12 L C 2.189 178.979 176.870 -0.132 0.000 1.071 12 L CA 1.722 56.483 54.840 -0.132 0.000 0.749 12 L CB -0.566 41.378 42.059 -0.192 0.000 0.890 12 L HN 0.265 nan 8.230 nan 0.000 0.431 13 I N -0.583 119.847 120.570 -0.234 0.000 2.202 13 I HA -0.252 3.966 4.170 0.081 0.000 0.242 13 I C 2.597 178.722 176.117 0.013 0.000 1.091 13 I CA 1.380 62.550 61.300 -0.215 0.000 1.368 13 I CB -1.820 35.918 38.000 -0.437 0.000 1.058 13 I HN 0.373 nan 8.210 nan 0.000 0.410 14 H N 1.157 120.228 119.070 0.001 0.000 2.387 14 H HA -0.119 4.487 4.556 0.082 0.000 0.299 14 H C 2.066 177.444 175.328 0.084 0.000 1.099 14 H CA 1.557 57.700 56.048 0.159 0.000 1.315 14 H CB -0.324 29.502 29.762 0.108 0.000 1.380 14 H HN 0.302 nan 8.280 nan 0.000 0.513 15 N N 0.093 118.879 118.700 0.142 0.000 2.084 15 N HA -0.101 4.688 4.740 0.081 0.000 0.190 15 N C 1.877 177.415 175.510 0.047 0.000 1.030 15 N CA 0.773 53.867 53.050 0.072 0.000 0.849 15 N CB -0.402 38.107 38.487 0.036 0.000 1.012 15 N HN 0.288 nan 8.380 nan 0.000 0.423 16 L N 0.427 121.667 121.223 0.030 0.000 2.131 16 L HA -0.103 4.286 4.340 0.081 0.000 0.210 16 L C 2.567 179.458 176.870 0.035 0.000 1.092 16 L CA 0.937 55.782 54.840 0.009 0.000 0.759 16 L CB -0.283 41.762 42.059 -0.023 0.000 0.903 16 L HN 0.214 nan 8.230 nan 0.000 0.435 17 R N 1.057 121.607 120.500 0.083 0.000 2.062 17 R HA -0.177 4.212 4.340 0.081 0.000 0.229 17 R C 2.614 178.934 176.300 0.034 0.000 1.128 17 R CA 1.822 57.974 56.100 0.087 0.000 0.960 17 R CB -0.166 30.216 30.300 0.137 0.000 0.855 17 R HN 0.217 nan 8.270 nan 0.000 0.432 18 K N 1.222 121.644 120.400 0.038 0.000 2.103 18 K HA -0.104 4.265 4.320 0.081 0.000 0.207 18 K C 1.500 178.110 176.600 0.017 0.000 1.048 18 K CA 1.801 58.101 56.287 0.023 0.000 0.930 18 K CB -0.876 31.646 32.500 0.037 0.000 0.716 18 K HN 0.400 nan 8.250 nan 0.000 0.444 19 N N -0.547 118.164 118.700 0.020 0.000 2.461 19 N HA 0.094 4.883 4.740 0.081 0.000 0.188 19 N C 1.271 176.793 175.510 0.019 0.000 1.134 19 N CA 0.891 53.950 53.050 0.014 0.000 0.878 19 N CB 0.635 39.125 38.487 0.005 0.000 0.972 19 N HN 0.665 nan 8.380 nan 0.000 0.456 20 G N 0.808 109.621 108.800 0.023 0.000 2.179 20 G HA2 -0.267 3.741 3.960 0.081 0.000 0.260 20 G HA3 -0.267 3.741 3.960 0.081 0.000 0.260 20 G C 0.956 175.887 174.900 0.053 0.000 0.977 20 G CA 0.245 45.365 45.100 0.034 0.000 0.641 20 G HN 0.272 nan 8.290 nan 0.000 0.533 21 I N 0.487 121.073 120.570 0.025 0.000 2.202 21 I HA 0.129 4.348 4.170 0.081 0.000 0.242 21 I C 1.840 177.961 176.117 0.007 0.000 1.091 21 I CA 0.855 62.141 61.300 -0.024 0.000 1.368 21 I CB -0.784 37.125 38.000 -0.151 0.000 1.058 21 I HN 0.261 nan 8.210 nan 0.000 0.410 22 I N 2.060 122.648 120.570 0.030 0.000 2.353 22 I HA 0.104 4.322 4.170 0.081 0.000 0.293 22 I C 0.901 177.062 176.117 0.074 0.000 0.992 22 I CA -0.059 61.287 61.300 0.076 0.000 1.268 22 I CB 0.919 38.995 38.000 0.128 0.000 1.387 22 I HN 0.212 nan 8.210 nan 0.000 0.478 23 K N 2.680 123.120 120.400 0.067 0.000 2.586 23 K HA 0.205 4.574 4.320 0.081 0.000 0.198 23 K C -0.291 176.305 176.600 -0.007 0.000 1.170 23 K CA -0.265 56.034 56.287 0.021 0.000 1.069 23 K CB 0.696 33.201 32.500 0.009 0.000 0.944 23 K HN 0.613 nan 8.250 nan 0.000 0.572 24 T N -1.971 112.607 114.554 0.040 0.000 2.886 24 T HA 0.182 4.581 4.350 0.081 0.000 0.292 24 T C 0.135 174.916 174.700 0.136 0.000 1.012 24 T CA -0.571 61.553 62.100 0.040 0.000 0.982 24 T CB 2.156 71.037 68.868 0.023 0.000 1.018 24 T HN -0.044 nan 8.240 nan 0.000 0.451 25 D N 1.471 121.931 120.400 0.099 0.000 2.178 25 D HA -0.125 4.564 4.640 0.081 0.000 0.201 25 D C 1.837 178.272 176.300 0.225 0.000 0.980 25 D CA 1.308 55.378 54.000 0.117 0.000 0.842 25 D CB 0.110 40.932 40.800 0.037 0.000 0.948 25 D HN 0.719 nan 8.370 nan 0.000 0.472 26 K N -0.267 120.280 120.400 0.244 0.000 2.002 26 K HA -0.116 4.252 4.320 0.081 0.000 0.209 26 K C 1.955 178.680 176.600 0.208 0.000 1.048 26 K CA 1.275 57.696 56.287 0.224 0.000 0.930 26 K CB -0.161 32.489 32.500 0.249 0.000 0.714 26 K HN 0.007 nan 8.250 nan 0.000 0.438 27 V N 1.203 121.276 119.914 0.265 0.000 2.407 27 V HA -0.216 3.953 4.120 0.081 0.000 0.248 27 V C 2.033 178.220 176.094 0.156 0.000 1.055 27 V CA 1.811 64.231 62.300 0.201 0.000 1.049 27 V CB -0.606 31.356 31.823 0.231 0.000 0.662 27 V HN 0.365 nan 8.190 nan 0.000 0.455 28 F N 1.150 121.131 119.950 0.050 0.000 2.171 28 F HA -0.152 4.422 4.527 0.078 0.000 0.300 28 F C 2.429 178.236 175.800 0.012 0.000 1.090 28 F CA 1.810 59.812 58.000 0.004 0.000 1.293 28 F CB -0.043 38.937 39.000 -0.033 0.000 1.013 28 F HN 0.137 nan 8.300 nan 0.000 0.486 29 E N 0.079 120.384 120.200 0.174 0.000 2.076 29 E HA -0.105 4.293 4.350 0.081 0.000 0.190 29 E C 2.580 179.176 176.600 -0.007 0.000 0.979 29 E CA 1.160 57.606 56.400 0.077 0.000 0.807 29 E CB -0.801 28.991 29.700 0.154 0.000 0.761 29 E HN 0.338 nan 8.360 nan 0.000 0.454 30 V N 1.884 121.810 119.914 0.020 0.000 2.252 30 V HA -0.304 3.865 4.120 0.081 0.000 0.249 30 V C 2.501 178.580 176.094 -0.025 0.000 1.056 30 V CA 1.684 63.987 62.300 0.005 0.000 1.022 30 V CB -0.460 31.377 31.823 0.023 0.000 0.641 30 V HN 0.272 nan 8.190 nan 0.000 0.445 31 M N -1.157 118.410 119.600 -0.056 0.000 2.108 31 M HA -0.175 4.354 4.480 0.081 0.000 0.261 31 M C 2.237 178.533 176.300 -0.008 0.000 1.066 31 M CA 1.835 57.099 55.300 -0.059 0.000 1.107 31 M CB -1.289 31.232 32.600 -0.132 0.000 1.356 31 M HN 0.366 nan 8.290 nan 0.000 0.406 32 L N 0.583 121.698 121.223 -0.180 0.000 2.083 32 L HA -0.051 4.338 4.340 0.081 0.000 0.209 32 L C 2.369 179.273 176.870 0.056 0.000 1.083 32 L CA 1.908 56.679 54.840 -0.114 0.000 0.752 32 L CB -0.808 41.062 42.059 -0.316 0.000 0.899 32 L HN 0.256 nan 8.230 nan 0.000 0.433 33 A N -2.364 120.464 122.820 0.014 0.000 2.206 33 A HA 0.044 4.412 4.320 0.081 0.000 0.211 33 A C 1.054 178.647 177.584 0.016 0.000 1.158 33 A CA 1.038 53.088 52.037 0.021 0.000 0.761 33 A CB -0.663 18.348 19.000 0.018 0.000 0.801 33 A HN 0.410 nan 8.150 nan 0.000 0.473 34 T N 1.496 116.061 114.554 0.018 0.000 3.336 34 T HA 0.153 4.551 4.350 0.081 0.000 0.384 34 T C -0.619 174.008 174.700 -0.123 0.000 1.704 34 T CA -0.541 61.560 62.100 0.002 0.000 1.334 34 T CB 0.206 69.043 68.868 -0.052 0.000 1.131 34 T HN 0.323 nan 8.240 nan 0.000 0.684 35 D N 1.820 122.058 120.400 -0.270 0.000 2.472 35 D HA 0.009 4.698 4.640 0.081 0.000 0.248 35 D C 1.213 177.443 176.300 -0.116 0.000 1.174 35 D CA 0.075 53.662 54.000 -0.688 0.000 0.883 35 D CB 0.743 41.348 40.800 -0.325 0.000 1.149 35 D HN 0.349 nan 8.370 nan 0.000 0.488 36 R N 1.601 122.122 120.500 0.034 0.000 2.241 36 R HA -0.120 4.269 4.340 0.081 0.000 0.224 36 R C 2.190 178.598 176.300 0.181 0.000 1.101 36 R CA 1.082 57.358 56.100 0.293 0.000 0.995 36 R CB -0.007 30.536 30.300 0.404 0.000 0.870 36 R HN 0.478 nan 8.270 nan 0.000 0.463 37 S N -0.058 115.678 115.700 0.059 0.000 2.469 37 S HA -0.141 4.377 4.470 0.081 0.000 0.238 37 S C 1.438 175.910 174.600 -0.213 0.000 0.998 37 S CA 0.837 58.939 58.200 -0.162 0.000 0.957 37 S CB -0.242 62.835 63.200 -0.204 0.000 0.764 37 S HN 0.404 nan 8.310 nan 0.000 0.514 38 H N -0.601 118.448 119.070 -0.036 0.000 2.535 38 H HA 0.173 4.777 4.556 0.080 0.000 0.273 38 H C 0.547 175.609 175.328 -0.442 0.000 0.983 38 H CA 1.007 56.892 56.048 -0.272 0.000 1.238 38 H CB -0.027 29.471 29.762 -0.440 0.000 1.412 38 H HN 0.633 nan 8.280 nan 0.000 0.562 39 Y N -0.737 119.593 120.300 0.050 0.000 2.426 39 Y HA 0.504 5.105 4.550 0.086 0.000 0.249 39 Y C 0.904 176.802 175.900 -0.003 0.000 1.103 39 Y CA -0.127 57.983 58.100 0.017 0.000 1.256 39 Y CB 0.982 39.447 38.460 0.007 0.000 1.208 39 Y HN -0.007 nan 8.280 nan 0.000 0.519 40 A N 0.649 123.532 122.820 0.106 0.000 2.311 40 A HA 0.663 5.032 4.320 0.081 0.000 0.306 40 A C 1.135 178.697 177.584 -0.035 0.000 1.189 40 A CA -0.034 52.023 52.037 0.033 0.000 0.791 40 A CB 0.822 19.838 19.000 0.027 0.000 1.172 40 A HN 0.199 nan 8.150 nan 0.000 0.481 41 K N 0.797 121.178 120.400 -0.031 0.000 1.991 41 K HA -0.021 4.347 4.320 0.081 0.000 0.212 41 K C 0.813 177.369 176.600 -0.074 0.000 1.049 41 K CA 2.027 58.284 56.287 -0.050 0.000 0.932 41 K CB -0.924 31.556 32.500 -0.034 0.000 0.717 41 K HN 0.871 nan 8.250 nan 0.000 0.441 42 C N 0.004 119.264 119.300 -0.066 0.000 2.435 42 C HA 0.500 5.008 4.460 0.081 0.000 0.333 42 C C -0.258 174.678 174.990 -0.090 0.000 1.202 42 C CA -0.603 58.369 59.018 -0.077 0.000 1.830 42 C CB 1.002 28.710 27.740 -0.053 0.000 2.326 42 C HN 0.795 nan 8.230 nan 0.000 0.507 43 N N 1.688 120.321 118.700 -0.112 0.000 2.705 43 N HA -0.141 4.648 4.740 0.081 0.000 0.255 43 N C -1.723 173.709 175.510 -0.130 0.000 1.008 43 N CA 0.626 53.611 53.050 -0.108 0.000 0.742 43 N CB -0.707 37.749 38.487 -0.052 0.000 0.906 43 N HN 0.664 nan 8.380 nan 0.000 0.541 44 P HA -0.160 nan 4.420 nan 0.000 0.220 44 P C 0.715 178.003 177.300 -0.019 0.000 1.148 44 P CA 1.390 64.346 63.100 -0.241 0.000 0.803 44 P CB -0.059 31.343 31.700 -0.498 0.000 0.782 45 Y N -0.141 120.181 120.300 0.038 0.000 2.493 45 Y HA 0.275 4.872 4.550 0.080 0.000 0.275 45 Y C 1.497 177.401 175.900 0.007 0.000 1.183 45 Y CA -1.066 57.054 58.100 0.034 0.000 1.258 45 Y CB -0.248 38.232 38.460 0.033 0.000 1.108 45 Y HN -0.042 nan 8.280 nan 0.000 0.521 46 M N -0.870 118.800 119.600 0.117 0.000 2.264 46 M HA 0.356 4.885 4.480 0.081 0.000 0.352 46 M C -0.676 175.653 176.300 0.048 0.000 1.173 46 M CA -0.610 54.732 55.300 0.069 0.000 1.075 46 M CB 1.202 33.823 32.600 0.035 0.000 1.621 46 M HN -0.136 nan 8.290 nan 0.000 0.457 47 D N 3.136 123.565 120.400 0.049 0.000 2.662 47 D HA 0.208 4.896 4.640 0.081 0.000 0.228 47 D C -1.016 175.314 176.300 0.049 0.000 1.093 47 D CA 0.379 54.410 54.000 0.052 0.000 1.075 47 D CB -0.028 40.838 40.800 0.110 0.000 1.122 47 D HN 0.767 nan 8.370 nan 0.000 0.475 48 S N 0.805 116.492 115.700 -0.022 0.000 2.567 48 S HA 0.596 5.115 4.470 0.081 0.000 0.270 48 S C -3.093 171.454 174.600 -0.087 0.000 1.152 48 S CA -1.379 56.798 58.200 -0.038 0.000 0.835 48 S CB 2.017 65.219 63.200 0.004 0.000 1.115 48 S HN -0.007 nan 8.310 nan 0.000 0.459 49 P HA 0.312 nan 4.420 nan 0.000 0.272 49 P C -1.269 176.000 177.300 -0.052 0.000 1.223 49 P CA -0.072 62.967 63.100 -0.102 0.000 0.784 49 P CB 0.364 31.997 31.700 -0.111 0.000 0.923 50 Q N 0.116 119.893 119.800 -0.037 0.000 2.372 50 Q HA 0.309 4.698 4.340 0.081 0.000 0.273 50 Q C -0.237 175.758 176.000 -0.009 0.000 1.078 50 Q CA -0.730 55.061 55.803 -0.020 0.000 0.806 50 Q CB 2.028 30.756 28.738 -0.016 0.000 1.332 50 Q HN 0.440 nan 8.270 nan 0.000 0.435 51 S N 1.614 117.310 115.700 -0.008 0.000 2.562 51 S HA 0.311 4.830 4.470 0.081 0.000 0.281 51 S C 0.794 175.396 174.600 0.003 0.000 1.333 51 S CA -0.274 57.925 58.200 -0.002 0.000 1.052 51 S CB 0.024 63.218 63.200 -0.009 0.000 0.884 51 S HN 0.584 nan 8.310 nan 0.000 0.506 52 I N 1.489 122.070 120.570 0.019 0.000 3.817 52 I HA 0.580 4.798 4.170 0.081 0.000 0.325 52 I C 0.667 176.825 176.117 0.069 0.000 1.550 52 I CA -0.389 60.935 61.300 0.040 0.000 1.100 52 I CB -0.423 37.610 38.000 0.055 0.000 1.216 52 I HN 0.875 nan 8.210 nan 0.000 0.481 53 G N 1.586 110.375 108.800 -0.018 0.000 2.828 53 G HA2 -0.234 3.774 3.960 0.081 0.000 0.463 53 G HA3 -0.234 3.774 3.960 0.081 0.000 0.463 53 G C -0.133 174.679 174.900 -0.146 0.000 1.394 53 G CA -0.270 44.709 45.100 -0.201 0.000 0.862 53 G HN 0.530 nan 8.290 nan 0.000 0.540 54 F N -1.669 117.880 119.950 -0.668 0.000 3.084 54 F HA -0.218 4.358 4.527 0.081 0.000 0.286 54 F C 1.327 177.008 175.800 -0.200 0.000 0.855 54 F CA 2.265 59.705 58.000 -0.934 0.000 1.091 54 F CB -1.870 36.578 39.000 -0.920 0.000 1.177 54 F HN 1.738 nan 8.300 nan 0.000 0.542 55 Q N -1.927 117.909 119.800 0.061 0.000 2.489 55 Q HA -0.135 4.253 4.340 0.081 0.000 0.259 55 Q C -0.079 175.989 176.000 0.113 0.000 0.934 55 Q CA 1.037 56.926 55.803 0.143 0.000 1.131 55 Q CB -1.077 27.811 28.738 0.248 0.000 1.472 55 Q HN 1.158 nan 8.270 nan 0.000 0.560 56 A N -0.578 122.293 122.820 0.085 0.000 2.386 56 A HA 0.934 5.303 4.320 0.081 0.000 0.308 56 A C -0.097 177.516 177.584 0.049 0.000 1.128 56 A CA 0.169 52.252 52.037 0.077 0.000 0.789 56 A CB 1.677 20.726 19.000 0.081 0.000 1.325 56 A HN 0.634 nan 8.150 nan 0.000 0.437 57 T N -1.497 113.079 114.554 0.037 0.000 2.883 57 T HA 0.591 4.990 4.350 0.081 0.000 0.301 57 T C -0.472 174.239 174.700 0.018 0.000 1.158 57 T CA -0.409 61.701 62.100 0.017 0.000 1.007 57 T CB 0.992 69.856 68.868 -0.006 0.000 1.186 57 T HN 1.028 nan 8.240 nan 0.000 0.499 58 I N 2.318 122.900 120.570 0.020 0.000 2.416 58 I HA 0.381 4.599 4.170 0.081 0.000 0.288 58 I C 0.461 176.563 176.117 -0.025 0.000 1.051 58 I CA -0.235 61.092 61.300 0.044 0.000 1.375 58 I CB 0.850 38.895 38.000 0.075 0.000 1.407 58 I HN 0.803 nan 8.210 nan 0.000 0.516 59 S N 5.554 121.221 115.700 -0.055 0.000 2.572 59 S HA 0.258 4.777 4.470 0.081 0.000 0.267 59 S C 0.307 174.607 174.600 -0.501 0.000 1.361 59 S CA -0.334 57.684 58.200 -0.305 0.000 1.009 59 S CB 0.800 63.781 63.200 -0.365 0.000 0.888 59 S HN 0.799 nan 8.310 nan 0.000 0.553 60 A N 2.587 125.083 122.820 -0.539 0.000 2.462 60 A HA 0.344 4.712 4.320 0.081 0.000 0.243 60 A C -1.416 175.740 177.584 -0.714 0.000 1.076 60 A CA -1.197 50.496 52.037 -0.572 0.000 0.773 60 A CB -0.448 18.099 19.000 -0.755 0.000 1.010 60 A HN 0.540 nan 8.150 nan 0.000 0.493 61 P HA -0.269 nan 4.420 nan 0.000 0.216 61 P C 1.202 178.335 177.300 -0.279 0.000 1.154 61 P CA 2.129 65.083 63.100 -0.244 0.000 0.865 61 P CB -0.244 31.407 31.700 -0.082 0.000 0.789 62 H N -1.186 117.750 119.070 -0.222 0.000 2.421 62 H HA -0.038 4.565 4.556 0.077 0.000 0.298 62 H C 1.573 176.660 175.328 -0.402 0.000 1.087 62 H CA 1.285 57.123 56.048 -0.349 0.000 1.330 62 H CB -1.266 28.290 29.762 -0.344 0.000 1.388 62 H HN 0.194 nan 8.280 nan 0.000 0.526 63 M N 0.562 119.937 119.600 -0.374 0.000 2.254 63 M HA -0.042 4.487 4.480 0.081 0.000 0.265 63 M C 1.973 178.299 176.300 0.043 0.000 1.066 63 M CA 1.382 56.662 55.300 -0.033 0.000 1.123 63 M CB -0.458 32.050 32.600 -0.154 0.000 1.388 63 M HN 0.352 nan 8.290 nan 0.000 0.425 64 H N 0.330 119.350 119.070 -0.083 0.000 2.357 64 H HA 0.010 4.612 4.556 0.076 0.000 0.301 64 H C 2.398 177.707 175.328 -0.033 0.000 1.082 64 H CA 0.974 56.968 56.048 -0.090 0.000 1.342 64 H CB 0.072 29.747 29.762 -0.144 0.000 1.389 64 H HN 0.446 nan 8.280 nan 0.000 0.511 65 A N 0.684 123.538 122.820 0.057 0.000 1.898 65 A HA -0.182 4.186 4.320 0.081 0.000 0.216 65 A C 1.915 179.562 177.584 0.106 0.000 1.181 65 A CA 1.189 53.242 52.037 0.027 0.000 0.620 65 A CB -1.050 17.901 19.000 -0.082 0.000 0.819 65 A HN 0.471 nan 8.150 nan 0.000 0.442 66 Y N -0.122 120.266 120.300 0.147 0.000 2.128 66 Y HA -0.236 4.360 4.550 0.077 0.000 0.284 66 Y C 3.000 179.003 175.900 0.172 0.000 1.154 66 Y CA 0.726 58.917 58.100 0.152 0.000 1.149 66 Y CB -0.262 38.297 38.460 0.164 0.000 0.976 66 Y HN 0.386 nan 8.280 nan 0.000 0.505 67 A N 0.408 123.445 122.820 0.361 0.000 1.865 67 A HA -0.198 4.171 4.320 0.081 0.000 0.217 67 A C 2.183 179.934 177.584 0.279 0.000 1.191 67 A CA 1.720 53.948 52.037 0.319 0.000 0.623 67 A CB -1.148 17.992 19.000 0.233 0.000 0.826 67 A HN 0.472 nan 8.150 nan 0.000 0.444 68 L N -0.607 120.769 121.223 0.254 0.000 2.042 68 L HA -0.191 4.198 4.340 0.081 0.000 0.210 68 L C 2.637 179.660 176.870 0.254 0.000 1.076 68 L CA 1.371 56.358 54.840 0.244 0.000 0.749 68 L CB -0.576 41.603 42.059 0.200 0.000 0.893 68 L HN 0.369 nan 8.230 nan 0.000 0.432 69 E N -0.080 120.272 120.200 0.254 0.000 2.107 69 E HA -0.145 4.253 4.350 0.081 0.000 0.191 69 E C 2.225 178.963 176.600 0.231 0.000 0.982 69 E CA 0.958 57.508 56.400 0.251 0.000 0.809 69 E CB -0.116 29.704 29.700 0.199 0.000 0.756 69 E HN 0.314 nan 8.360 nan 0.000 0.459 70 L N -0.014 121.339 121.223 0.217 0.000 2.156 70 L HA -0.073 4.315 4.340 0.081 0.000 0.208 70 L C 2.105 179.075 176.870 0.166 0.000 1.095 70 L CA 1.194 56.140 54.840 0.175 0.000 0.770 70 L CB -0.397 41.767 42.059 0.175 0.000 0.914 70 L HN 0.056 nan 8.230 nan 0.000 0.439 71 L N -2.328 118.994 121.223 0.164 0.000 2.700 71 L HA 0.047 4.435 4.340 0.081 0.000 0.234 71 L C 1.885 178.813 176.870 0.097 0.000 1.156 71 L CA -0.240 54.653 54.840 0.088 0.000 0.946 71 L CB -0.313 41.729 42.059 -0.028 0.000 1.216 71 L HN 0.098 nan 8.230 nan 0.000 0.493 72 F N 1.836 121.804 119.950 0.030 0.000 2.045 72 F HA -0.377 4.183 4.527 0.055 0.000 0.297 72 F C 2.131 177.957 175.800 0.043 0.000 1.114 72 F CA 2.275 60.296 58.000 0.034 0.000 1.207 72 F CB 0.124 39.154 39.000 0.051 0.000 0.964 72 F HN 0.263 nan 8.300 nan 0.000 0.486 73 D N -0.510 120.096 120.400 0.344 0.000 2.178 73 D HA -0.168 4.520 4.640 0.081 0.000 0.202 73 D C 2.054 178.471 176.300 0.195 0.000 0.974 73 D CA 1.225 55.368 54.000 0.239 0.000 0.841 73 D CB -0.431 40.505 40.800 0.226 0.000 0.953 73 D HN 0.442 nan 8.370 nan 0.000 0.478 74 Q N -0.243 119.627 119.800 0.117 0.000 2.435 74 Q HA 0.057 4.445 4.340 0.081 0.000 0.207 74 Q C 0.610 176.531 176.000 -0.133 0.000 0.956 74 Q CA 0.316 56.169 55.803 0.083 0.000 0.917 74 Q CB 0.173 28.924 28.738 0.023 0.000 0.997 74 Q HN 0.094 nan 8.270 nan 0.000 0.497 75 L N 1.762 122.867 121.223 -0.198 0.000 3.036 75 L HA 0.119 4.508 4.340 0.081 0.000 0.237 75 L C -0.056 176.608 176.870 -0.344 0.000 1.319 75 L CA -0.193 54.441 54.840 -0.344 0.000 1.112 75 L CB -0.854 41.005 42.059 -0.333 0.000 1.480 75 L HN 0.263 nan 8.230 nan 0.000 0.506 76 H N -1.630 117.332 119.070 -0.181 0.000 2.603 76 H HA 0.270 4.869 4.556 0.071 0.000 0.370 76 H C -0.001 175.263 175.328 -0.107 0.000 1.225 76 H CA -0.882 55.071 56.048 -0.158 0.000 1.410 76 H CB 0.740 30.442 29.762 -0.099 0.000 1.495 76 H HN 0.055 nan 8.280 nan 0.000 0.602 77 E N 0.265 120.482 120.200 0.029 0.000 2.529 77 E HA 0.091 4.490 4.350 0.081 0.000 0.259 77 E C 1.182 177.804 176.600 0.038 0.000 0.966 77 E CA 1.616 58.019 56.400 0.004 0.000 0.937 77 E CB -0.425 29.292 29.700 0.027 0.000 0.923 77 E HN 0.923 nan 8.360 nan 0.000 0.468 78 G N 2.489 111.274 108.800 -0.026 0.000 2.225 78 G HA2 -0.301 3.707 3.960 0.081 0.000 0.254 78 G HA3 -0.301 3.707 3.960 0.081 0.000 0.254 78 G C 0.554 175.409 174.900 -0.075 0.000 0.988 78 G CA 0.325 45.419 45.100 -0.010 0.000 0.625 78 G HN 1.034 nan 8.290 nan 0.000 0.527 79 A N -0.279 122.367 122.820 -0.290 0.000 2.429 79 A HA 0.605 4.973 4.320 0.081 0.000 0.242 79 A C 0.501 177.986 177.584 -0.166 0.000 1.088 79 A CA 1.464 53.261 52.037 -0.400 0.000 0.784 79 A CB 0.409 18.876 19.000 -0.888 0.000 1.038 79 A HN 1.138 nan 8.150 nan 0.000 0.501 80 K N -0.147 120.202 120.400 -0.085 0.000 2.323 80 K HA 0.671 5.040 4.320 0.081 0.000 0.259 80 K C -0.713 175.972 176.600 0.142 0.000 0.947 80 K CA 0.380 56.690 56.287 0.038 0.000 0.819 80 K CB 1.359 33.874 32.500 0.024 0.000 1.109 80 K HN 1.022 nan 8.250 nan 0.000 0.429 81 A N 3.565 126.479 122.820 0.158 0.000 2.423 81 A HA 0.817 5.186 4.320 0.081 0.000 0.304 81 A C -1.861 175.736 177.584 0.022 0.000 1.104 81 A CA -0.788 51.286 52.037 0.062 0.000 0.757 81 A CB 1.259 20.155 19.000 -0.174 0.000 1.313 81 A HN 0.661 nan 8.150 nan 0.000 0.423 82 L N 0.955 122.034 121.223 -0.240 0.000 2.381 82 L HA 0.671 5.059 4.340 0.081 0.000 0.274 82 L C -1.414 175.439 176.870 -0.029 0.000 0.988 82 L CA -0.161 54.456 54.840 -0.372 0.000 0.824 82 L CB 1.934 43.377 42.059 -1.026 0.000 1.263 82 L HN 0.681 nan 8.230 nan 0.000 0.410 83 D N 3.957 124.386 120.400 0.049 0.000 2.441 83 D HA 0.384 5.072 4.640 0.081 0.000 0.231 83 D C -1.028 175.279 176.300 0.012 0.000 1.073 83 D CA -0.170 53.908 54.000 0.130 0.000 0.850 83 D CB 1.309 42.104 40.800 -0.008 0.000 1.062 83 D HN 0.304 nan 8.370 nan 0.000 0.524 84 V N 3.368 123.290 119.914 0.013 0.000 2.498 84 V HA 0.561 4.729 4.120 0.081 0.000 0.279 84 V C 1.341 177.407 176.094 -0.047 0.000 1.048 84 V CA 0.088 62.352 62.300 -0.059 0.000 0.967 84 V CB 0.983 32.749 31.823 -0.096 0.000 0.988 84 V HN 0.895 nan 8.190 nan 0.000 0.473 85 G N 4.192 112.946 108.800 -0.076 0.000 2.326 85 G HA2 -0.231 3.778 3.960 0.081 0.000 0.286 85 G HA3 -0.231 3.778 3.960 0.081 0.000 0.286 85 G C 0.778 175.665 174.900 -0.023 0.000 1.096 85 G CA 0.352 45.413 45.100 -0.065 0.000 1.003 85 G HN 1.166 nan 8.290 nan 0.000 0.503 86 S N -0.657 115.015 115.700 -0.048 0.000 2.442 86 S HA 0.215 4.734 4.470 0.081 0.000 0.236 86 S C 2.832 177.403 174.600 -0.049 0.000 1.007 86 S CA 1.279 59.443 58.200 -0.061 0.000 0.965 86 S CB -0.347 62.802 63.200 -0.085 0.000 0.773 86 S HN 2.490 nan 8.310 nan 0.000 0.504 87 G N 2.384 111.164 108.800 -0.034 0.000 2.699 87 G HA2 -0.486 3.522 3.960 0.081 0.000 0.347 87 G HA3 -0.486 3.522 3.960 0.081 0.000 0.347 87 G C 1.342 176.235 174.900 -0.013 0.000 1.225 87 G CA 2.303 47.390 45.100 -0.021 0.000 0.973 87 G HN 1.362 nan 8.290 nan 0.000 0.551 88 S N 0.565 116.280 115.700 0.024 0.000 2.442 88 S HA 0.275 4.793 4.470 0.081 0.000 0.236 88 S C 2.543 177.230 174.600 0.145 0.000 1.007 88 S CA 1.708 59.967 58.200 0.099 0.000 0.965 88 S CB -0.290 63.003 63.200 0.155 0.000 0.773 88 S HN 2.819 nan 8.310 nan 0.000 0.504 89 G N 1.061 109.862 108.800 0.001 0.000 2.176 89 G HA2 -0.290 3.718 3.960 0.081 0.000 0.253 89 G HA3 -0.290 3.718 3.960 0.081 0.000 0.253 89 G C 0.509 175.265 174.900 -0.240 0.000 0.979 89 G CA 0.290 45.362 45.100 -0.048 0.000 0.641 89 G HN 0.598 nan 8.290 nan 0.000 0.530 90 I N -0.402 119.852 120.570 -0.528 0.000 2.361 90 I HA -0.072 4.147 4.170 0.081 0.000 0.251 90 I C 2.392 178.015 176.117 -0.824 0.000 1.133 90 I CA 1.882 62.484 61.300 -1.163 0.000 1.413 90 I CB -0.003 37.333 38.000 -1.107 0.000 1.073 90 I HN 0.300 nan 8.210 nan 0.000 0.424 91 L N 0.235 121.007 121.223 -0.753 0.000 2.240 91 L HA -0.090 4.299 4.340 0.081 0.000 0.211 91 L C 2.318 178.667 176.870 -0.868 0.000 1.106 91 L CA 1.848 56.155 54.840 -0.888 0.000 0.793 91 L CB -0.747 40.749 42.059 -0.939 0.000 0.927 91 L HN 0.188 nan 8.230 nan 0.000 0.446 92 T N -0.468 113.755 114.554 -0.552 0.000 2.777 92 T HA -0.121 4.277 4.350 0.081 0.000 0.266 92 T C 1.939 176.524 174.700 -0.193 0.000 1.040 92 T CA 1.197 63.107 62.100 -0.317 0.000 1.141 92 T CB -0.452 68.316 68.868 -0.168 0.000 0.868 92 T HN 0.457 nan 8.240 nan 0.000 0.444 93 A N 0.880 123.564 122.820 -0.227 0.000 1.877 93 A HA -0.114 4.255 4.320 0.081 0.000 0.216 93 A C 2.721 180.234 177.584 -0.118 0.000 1.186 93 A CA 1.491 53.450 52.037 -0.130 0.000 0.620 93 A CB -1.383 17.543 19.000 -0.123 0.000 0.822 93 A HN 0.624 nan 8.150 nan 0.000 0.443 94 C N -1.405 117.766 119.300 -0.216 0.000 2.413 94 C HA -0.129 4.380 4.460 0.081 0.000 0.276 94 C C 2.495 177.529 174.990 0.072 0.000 1.236 94 C CA 0.878 59.828 59.018 -0.114 0.000 1.735 94 C CB -1.804 25.813 27.740 -0.206 0.000 2.031 94 C HN 0.653 nan 8.230 nan 0.000 0.474 95 F N 1.218 121.085 119.950 -0.139 0.000 2.095 95 F HA -0.245 4.335 4.527 0.089 0.000 0.298 95 F C 2.692 178.436 175.800 -0.092 0.000 1.104 95 F CA 0.950 58.882 58.000 -0.112 0.000 1.232 95 F CB -0.554 38.380 39.000 -0.109 0.000 0.987 95 F HN 0.228 nan 8.300 nan 0.000 0.475 96 A N 0.533 123.429 122.820 0.127 0.000 1.908 96 A HA -0.218 4.151 4.320 0.081 0.000 0.218 96 A C 2.100 179.695 177.584 0.018 0.000 1.181 96 A CA 1.557 53.623 52.037 0.048 0.000 0.627 96 A CB -0.727 18.288 19.000 0.026 0.000 0.818 96 A HN 0.314 nan 8.150 nan 0.000 0.445 97 R N -1.331 119.179 120.500 0.015 0.000 2.148 97 R HA -0.026 4.363 4.340 0.081 0.000 0.227 97 R C 2.107 178.403 176.300 -0.007 0.000 1.103 97 R CA 1.218 57.320 56.100 0.003 0.000 0.983 97 R CB -0.278 30.022 30.300 0.001 0.000 0.874 97 R HN 0.451 nan 8.270 nan 0.000 0.451 98 M N 0.387 119.984 119.600 -0.006 0.000 2.077 98 M HA -0.104 4.424 4.480 0.081 0.000 0.261 98 M C 2.364 178.606 176.300 -0.098 0.000 1.070 98 M CA 1.449 56.714 55.300 -0.058 0.000 1.125 98 M CB -0.757 31.798 32.600 -0.075 0.000 1.339 98 M HN 0.096 nan 8.290 nan 0.000 0.409 99 V N -1.503 118.354 119.914 -0.095 0.000 3.444 99 V HA 0.296 4.465 4.120 0.081 0.000 0.271 99 V C 1.098 177.153 176.094 -0.064 0.000 1.188 99 V CA 0.411 62.641 62.300 -0.116 0.000 1.168 99 V CB -1.995 29.754 31.823 -0.124 0.000 0.810 99 V HN 0.596 nan 8.190 nan 0.000 0.500 100 G N -0.644 108.132 108.800 -0.040 0.000 2.749 100 G HA2 -0.287 3.722 3.960 0.081 0.000 0.242 100 G HA3 -0.287 3.722 3.960 0.081 0.000 0.242 100 G C 0.585 175.478 174.900 -0.012 0.000 1.364 100 G CA -0.138 44.950 45.100 -0.020 0.000 0.888 100 G HN 0.605 nan 8.290 nan 0.000 0.566 101 C N -0.286 119.011 119.300 -0.005 0.000 2.403 101 C HA -0.026 4.482 4.460 0.081 0.000 0.282 101 C C 3.078 178.067 174.990 -0.002 0.000 1.297 101 C CA 2.600 61.617 59.018 -0.002 0.000 1.785 101 C CB -1.629 26.112 27.740 0.001 0.000 1.963 101 C HN 1.246 nan 8.230 nan 0.000 0.507 102 T N -2.365 112.187 114.554 -0.003 0.000 3.086 102 T HA 0.310 4.708 4.350 0.081 0.000 0.250 102 T C 0.809 175.505 174.700 -0.007 0.000 1.074 102 T CA 0.623 62.722 62.100 -0.001 0.000 0.988 102 T CB 0.052 68.923 68.868 0.005 0.000 0.988 102 T HN 0.468 nan 8.240 nan 0.000 0.530 103 G N 0.335 109.124 108.800 -0.019 0.000 2.522 103 G HA2 0.626 4.634 3.960 0.081 0.000 0.304 103 G HA3 0.626 4.634 3.960 0.081 0.000 0.304 103 G C -0.863 174.032 174.900 -0.008 0.000 1.210 103 G CA -0.482 44.599 45.100 -0.032 0.000 0.960 103 G HN 0.689 nan 8.290 nan 0.000 0.497 104 K N -0.944 119.458 120.400 0.003 0.000 2.422 104 K HA 0.759 5.128 4.320 0.081 0.000 0.251 104 K C -1.249 175.392 176.600 0.068 0.000 0.933 104 K CA -0.658 55.651 56.287 0.036 0.000 0.798 104 K CB 2.171 34.698 32.500 0.046 0.000 1.238 104 K HN 0.912 nan 8.250 nan 0.000 0.428 105 V N 2.801 122.762 119.914 0.079 0.000 2.638 105 V HA 0.620 4.788 4.120 0.081 0.000 0.306 105 V C -0.936 175.210 176.094 0.086 0.000 1.052 105 V CA -0.998 61.365 62.300 0.105 0.000 0.885 105 V CB 1.641 33.531 31.823 0.112 0.000 0.999 105 V HN 0.808 nan 8.190 nan 0.000 0.424 106 I N 3.462 124.085 120.570 0.088 0.000 2.406 106 I HA 0.678 4.897 4.170 0.081 0.000 0.290 106 I C 0.593 176.669 176.117 -0.068 0.000 0.999 106 I CA -0.344 60.958 61.300 0.002 0.000 1.124 106 I CB 1.516 39.546 38.000 0.050 0.000 1.289 106 I HN 0.742 nan 8.210 nan 0.000 0.441 107 G N 6.559 115.293 108.800 -0.110 0.000 2.470 107 G HA2 0.732 4.740 3.960 0.081 0.000 0.320 107 G HA3 0.732 4.740 3.960 0.081 0.000 0.320 107 G C -1.199 173.602 174.900 -0.165 0.000 1.245 107 G CA -0.432 44.600 45.100 -0.115 0.000 0.935 107 G HN 0.562 nan 8.290 nan 0.000 0.476 108 I N 1.401 121.879 120.570 -0.153 0.000 2.647 108 I HA 0.596 4.814 4.170 0.081 0.000 0.295 108 I C -1.859 174.196 176.117 -0.103 0.000 1.078 108 I CA -0.899 60.306 61.300 -0.159 0.000 1.048 108 I CB 2.480 40.365 38.000 -0.192 0.000 1.239 108 I HN 0.386 nan 8.210 nan 0.000 0.421 109 D N 4.302 124.657 120.400 -0.075 0.000 2.753 109 D HA 0.222 4.911 4.640 0.081 0.000 0.224 109 D C -0.263 176.069 176.300 0.053 0.000 1.213 109 D CA -0.301 53.676 54.000 -0.037 0.000 0.833 109 D CB 1.545 42.322 40.800 -0.038 0.000 1.607 109 D HN 0.797 nan 8.370 nan 0.000 0.463 110 H N 0.964 120.007 119.070 -0.044 0.000 2.539 110 H HA 0.254 4.861 4.556 0.084 0.000 0.267 110 H C 0.293 175.601 175.328 -0.033 0.000 0.982 110 H CA -0.254 55.780 56.048 -0.022 0.000 1.146 110 H CB 0.506 30.273 29.762 0.008 0.000 1.382 110 H HN 0.042 nan 8.280 nan 0.000 0.577 111 I N 2.623 123.225 120.570 0.054 0.000 2.330 111 I HA 0.132 4.351 4.170 0.081 0.000 0.286 111 I C 1.354 177.351 176.117 -0.200 0.000 1.025 111 I CA -0.264 60.941 61.300 -0.158 0.000 1.197 111 I CB 0.647 38.447 38.000 -0.334 0.000 1.358 111 I HN 0.405 nan 8.210 nan 0.000 0.467 112 K N 5.780 126.103 120.400 -0.129 0.000 2.059 112 K HA -0.219 4.150 4.320 0.081 0.000 0.212 112 K C 1.541 178.033 176.600 -0.179 0.000 1.050 112 K CA 2.088 58.310 56.287 -0.108 0.000 0.927 112 K CB -0.757 31.717 32.500 -0.044 0.000 0.714 112 K HN 0.654 nan 8.250 nan 0.000 0.447 113 E N 0.466 120.507 120.200 -0.265 0.000 2.204 113 E HA -0.019 4.379 4.350 0.081 0.000 0.195 113 E C 2.012 178.339 176.600 -0.456 0.000 0.990 113 E CA 1.036 57.251 56.400 -0.309 0.000 0.821 113 E CB -0.188 29.365 29.700 -0.245 0.000 0.750 113 E HN 0.516 nan 8.360 nan 0.000 0.477 114 L N 0.013 120.845 121.223 -0.652 0.000 2.095 114 L HA -0.116 4.273 4.340 0.081 0.000 0.204 114 L C 2.121 178.853 176.870 -0.231 0.000 1.080 114 L CA 0.614 55.165 54.840 -0.482 0.000 0.759 114 L CB -0.131 41.644 42.059 -0.474 0.000 0.914 114 L HN 0.096 nan 8.230 nan 0.000 0.439 115 V N -0.034 119.765 119.914 -0.192 0.000 2.332 115 V HA -0.334 3.835 4.120 0.081 0.000 0.248 115 V C 2.093 178.129 176.094 -0.096 0.000 1.055 115 V CA 2.008 64.238 62.300 -0.117 0.000 1.038 115 V CB -0.638 31.128 31.823 -0.096 0.000 0.651 115 V HN 0.471 nan 8.190 nan 0.000 0.450 116 D N 0.093 120.432 120.400 -0.102 0.000 2.123 116 D HA -0.163 4.526 4.640 0.081 0.000 0.196 116 D C 1.932 178.192 176.300 -0.065 0.000 0.992 116 D CA 1.512 55.469 54.000 -0.071 0.000 0.833 116 D CB -0.427 40.338 40.800 -0.060 0.000 0.954 116 D HN 0.438 nan 8.370 nan 0.000 0.455 117 D N 0.250 120.604 120.400 -0.078 0.000 2.144 117 D HA -0.115 4.573 4.640 0.081 0.000 0.199 117 D C 2.223 178.491 176.300 -0.054 0.000 0.984 117 D CA 1.341 55.307 54.000 -0.056 0.000 0.834 117 D CB -0.351 40.423 40.800 -0.043 0.000 0.955 117 D HN 0.226 nan 8.370 nan 0.000 0.465 118 S N 0.313 115.984 115.700 -0.049 0.000 2.382 118 S HA -0.128 4.390 4.470 0.081 0.000 0.228 118 S C 2.246 176.832 174.600 -0.024 0.000 1.027 118 S CA 0.946 59.139 58.200 -0.012 0.000 0.991 118 S CB -0.689 62.502 63.200 -0.015 0.000 0.823 118 S HN 0.087 nan 8.310 nan 0.000 0.469 119 V N 3.173 123.061 119.914 -0.044 0.000 2.307 119 V HA -0.153 4.016 4.120 0.081 0.000 0.245 119 V C 2.523 178.578 176.094 -0.065 0.000 1.045 119 V CA 2.039 64.312 62.300 -0.046 0.000 1.024 119 V CB -1.052 30.745 31.823 -0.043 0.000 0.651 119 V HN 0.492 nan 8.190 nan 0.000 0.449 120 N N 0.739 119.397 118.700 -0.071 0.000 2.166 120 N HA -0.129 4.659 4.740 0.081 0.000 0.186 120 N C 1.635 177.061 175.510 -0.140 0.000 1.019 120 N CA 1.258 54.257 53.050 -0.086 0.000 0.856 120 N CB -0.585 37.862 38.487 -0.068 0.000 0.993 120 N HN 0.487 nan 8.380 nan 0.000 0.426 121 N N 0.779 119.374 118.700 -0.175 0.000 2.043 121 N HA -0.095 4.694 4.740 0.081 0.000 0.193 121 N C 1.926 177.172 175.510 -0.440 0.000 1.037 121 N CA 0.795 53.622 53.050 -0.373 0.000 0.851 121 N CB -0.736 37.498 38.487 -0.422 0.000 1.027 121 N HN 0.025 nan 8.380 nan 0.000 0.422 122 V N 1.554 121.340 119.914 -0.214 0.000 2.324 122 V HA -0.236 3.933 4.120 0.081 0.000 0.250 122 V C 2.525 178.524 176.094 -0.159 0.000 1.060 122 V CA 1.577 63.810 62.300 -0.110 0.000 1.042 122 V CB -0.491 31.327 31.823 -0.008 0.000 0.650 122 V HN 0.260 nan 8.190 nan 0.000 0.450 123 R N -0.085 120.330 120.500 -0.141 0.000 2.083 123 R HA -0.192 4.197 4.340 0.081 0.000 0.237 123 R C 2.443 178.637 176.300 -0.177 0.000 1.137 123 R CA 1.827 57.852 56.100 -0.125 0.000 0.951 123 R CB -0.244 30.001 30.300 -0.093 0.000 0.851 123 R HN 0.498 nan 8.270 nan 0.000 0.434 124 K N -0.161 120.102 120.400 -0.228 0.000 2.147 124 K HA -0.164 4.205 4.320 0.081 0.000 0.205 124 K C 1.694 177.942 176.600 -0.586 0.000 1.049 124 K CA 1.325 57.448 56.287 -0.273 0.000 0.936 124 K CB -0.128 32.273 32.500 -0.166 0.000 0.722 124 K HN 0.209 nan 8.250 nan 0.000 0.446 125 D N 1.063 121.045 120.400 -0.696 0.000 2.077 125 D HA -0.131 4.557 4.640 0.081 0.000 0.197 125 D C -0.004 176.081 176.300 -0.358 0.000 0.983 125 D CA 1.312 54.854 54.000 -0.763 0.000 0.841 125 D CB 0.162 40.774 40.800 -0.312 0.000 0.992 125 D HN -0.041 nan 8.370 nan 0.000 0.450 126 D N -1.751 118.528 120.400 -0.201 0.000 2.470 126 D HA 0.205 4.894 4.640 0.081 0.000 0.233 126 D C -2.265 173.983 176.300 -0.086 0.000 1.372 126 D CA -1.537 52.395 54.000 -0.113 0.000 0.994 126 D CB 1.944 42.704 40.800 -0.066 0.000 1.377 126 D HN -0.133 nan 8.370 nan 0.000 0.586 127 P HA -0.075 nan 4.420 nan 0.000 0.219 127 P C 1.225 178.501 177.300 -0.040 0.000 1.146 127 P CA 1.027 64.091 63.100 -0.060 0.000 0.808 127 P CB 0.343 32.012 31.700 -0.052 0.000 0.779 128 T N -0.425 114.108 114.554 -0.035 0.000 2.881 128 T HA -0.077 4.321 4.350 0.081 0.000 0.270 128 T C 1.624 176.314 174.700 -0.018 0.000 1.068 128 T CA 0.871 62.958 62.100 -0.022 0.000 1.131 128 T CB -0.797 68.060 68.868 -0.019 0.000 0.871 128 T HN 0.109 nan 8.240 nan 0.000 0.479 129 L N 0.062 121.272 121.223 -0.020 0.000 2.131 129 L HA -0.033 4.355 4.340 0.081 0.000 0.210 129 L C 2.262 179.126 176.870 -0.009 0.000 1.092 129 L CA 1.031 55.864 54.840 -0.012 0.000 0.759 129 L CB -0.433 41.620 42.059 -0.010 0.000 0.903 129 L HN 0.289 nan 8.230 nan 0.000 0.435 130 L N -1.126 120.088 121.223 -0.016 0.000 2.084 130 L HA -0.096 4.293 4.340 0.081 0.000 0.202 130 L C 2.785 179.650 176.870 -0.009 0.000 1.074 130 L CA 1.253 56.085 54.840 -0.013 0.000 0.757 130 L CB -0.476 41.570 42.059 -0.021 0.000 0.918 130 L HN 0.298 nan 8.230 nan 0.000 0.444 131 S N -0.899 114.794 115.700 -0.011 0.000 2.453 131 S HA -0.127 4.392 4.470 0.081 0.000 0.231 131 S C 2.018 176.616 174.600 -0.004 0.000 1.005 131 S CA 0.930 59.126 58.200 -0.008 0.000 0.949 131 S CB -0.452 62.742 63.200 -0.010 0.000 0.774 131 S HN 0.488 nan 8.310 nan 0.000 0.510 132 S N 0.586 116.284 115.700 -0.004 0.000 2.489 132 S HA 0.386 4.904 4.470 0.081 0.000 0.228 132 S C 1.773 176.375 174.600 0.004 0.000 0.995 132 S CA 0.649 58.849 58.200 -0.001 0.000 0.934 132 S CB -0.741 62.458 63.200 -0.002 0.000 0.771 132 S HN 1.476 nan 8.310 nan 0.000 0.522 133 G N 1.614 110.417 108.800 0.005 0.000 2.176 133 G HA2 -0.275 3.733 3.960 0.081 0.000 0.253 133 G HA3 -0.275 3.733 3.960 0.081 0.000 0.253 133 G C 0.984 175.893 174.900 0.015 0.000 0.979 133 G CA 0.288 45.395 45.100 0.012 0.000 0.641 133 G HN 0.472 nan 8.290 nan 0.000 0.530 134 R N -0.617 119.890 120.500 0.011 0.000 2.120 134 R HA 0.135 4.524 4.340 0.081 0.000 0.234 134 R C 0.803 177.114 176.300 0.020 0.000 1.123 134 R CA 1.466 57.574 56.100 0.014 0.000 0.975 134 R CB 0.028 30.333 30.300 0.007 0.000 0.866 134 R HN 0.375 nan 8.270 nan 0.000 0.446 135 V N 0.833 120.754 119.914 0.013 0.000 2.555 135 V HA 0.248 4.417 4.120 0.081 0.000 0.302 135 V C -0.550 175.546 176.094 0.003 0.000 1.038 135 V CA -0.699 61.607 62.300 0.009 0.000 0.887 135 V CB 1.833 33.656 31.823 0.001 0.000 0.991 135 V HN 0.107 nan 8.190 nan 0.000 0.434 136 Q N 4.047 123.845 119.800 -0.003 0.000 2.274 136 Q HA 0.614 5.002 4.340 0.081 0.000 0.268 136 Q C -1.974 173.987 176.000 -0.065 0.000 1.015 136 Q CA -0.570 55.222 55.803 -0.019 0.000 0.775 136 Q CB 1.946 30.688 28.738 0.007 0.000 1.256 136 Q HN 0.709 nan 8.270 nan 0.000 0.442 137 L N 4.774 125.955 121.223 -0.070 0.000 2.298 137 L HA 0.614 5.003 4.340 0.081 0.000 0.284 137 L C -0.362 176.442 176.870 -0.110 0.000 1.013 137 L CA -0.866 53.918 54.840 -0.094 0.000 0.824 137 L CB 1.509 43.529 42.059 -0.065 0.000 1.221 137 L HN 0.434 nan 8.230 nan 0.000 0.418 138 V N 1.404 121.215 119.914 -0.170 0.000 2.960 138 V HA 0.670 4.839 4.120 0.081 0.000 0.315 138 V C -0.217 175.810 176.094 -0.111 0.000 1.087 138 V CA -0.826 61.382 62.300 -0.154 0.000 0.982 138 V CB 2.201 33.862 31.823 -0.270 0.000 1.039 138 V HN 0.301 nan 8.190 nan 0.000 0.437 139 V N 2.302 122.186 119.914 -0.050 0.000 2.439 139 V HA 0.968 5.136 4.120 0.081 0.000 0.282 139 V C 0.792 176.900 176.094 0.023 0.000 1.039 139 V CA 0.915 63.206 62.300 -0.014 0.000 0.913 139 V CB 0.565 32.386 31.823 -0.004 0.000 0.983 139 V HN 1.622 nan 8.190 nan 0.000 0.460 140 G N 3.004 111.831 108.800 0.046 0.000 2.321 140 G HA2 0.248 4.256 3.960 0.081 0.000 0.298 140 G HA3 0.248 4.256 3.960 0.081 0.000 0.298 140 G C -1.737 173.211 174.900 0.079 0.000 1.385 140 G CA -0.756 44.390 45.100 0.076 0.000 0.856 140 G HN 0.531 nan 8.290 nan 0.000 0.584 141 D N 0.430 120.879 120.400 0.081 0.000 2.402 141 D HA 0.381 5.070 4.640 0.081 0.000 0.235 141 D C 1.702 178.010 176.300 0.013 0.000 1.226 141 D CA 0.553 54.586 54.000 0.054 0.000 0.918 141 D CB 0.682 41.521 40.800 0.066 0.000 1.043 141 D HN 0.657 nan 8.370 nan 0.000 0.506 142 G N 3.853 112.625 108.800 -0.047 0.000 2.516 142 G HA2 -0.288 3.721 3.960 0.081 0.000 0.221 142 G HA3 -0.288 3.721 3.960 0.081 0.000 0.221 142 G C 1.545 176.419 174.900 -0.045 0.000 1.107 142 G CA 0.262 45.329 45.100 -0.055 0.000 0.747 142 G HN 0.494 nan 8.290 nan 0.000 0.567 143 R N -0.838 119.636 120.500 -0.043 0.000 2.241 143 R HA 0.080 4.468 4.340 0.081 0.000 0.224 143 R C 1.574 177.865 176.300 -0.015 0.000 1.101 143 R CA 0.703 56.781 56.100 -0.036 0.000 0.995 143 R CB -0.068 30.217 30.300 -0.026 0.000 0.870 143 R HN 0.275 nan 8.270 nan 0.000 0.463 144 M N -0.212 119.394 119.600 0.010 0.000 2.419 144 M HA 0.208 4.737 4.480 0.081 0.000 0.252 144 M C 0.931 177.263 176.300 0.054 0.000 1.143 144 M CA 0.096 55.413 55.300 0.028 0.000 0.985 144 M CB -0.079 32.544 32.600 0.039 0.000 1.489 144 M HN 0.258 nan 8.290 nan 0.000 0.484 145 G N 1.387 110.215 108.800 0.046 0.000 2.582 145 G HA2 -0.329 3.679 3.960 0.081 0.000 0.288 145 G HA3 -0.329 3.679 3.960 0.081 0.000 0.288 145 G C -0.579 174.447 174.900 0.209 0.000 1.247 145 G CA 0.209 45.357 45.100 0.080 0.000 0.972 145 G HN 0.528 nan 8.290 nan 0.000 0.557 146 Y N 0.679 121.035 120.300 0.093 0.000 2.517 146 Y HA 0.575 5.172 4.550 0.078 0.000 0.328 146 Y C 1.286 177.302 175.900 0.193 0.000 1.130 146 Y CA 0.556 58.733 58.100 0.129 0.000 1.280 146 Y CB 0.247 38.788 38.460 0.135 0.000 1.101 146 Y HN 1.064 nan 8.280 nan 0.000 0.610 147 A N 1.623 124.438 122.820 -0.008 0.000 1.948 147 A HA -0.233 4.136 4.320 0.081 0.000 0.220 147 A C 1.923 179.385 177.584 -0.204 0.000 1.177 147 A CA 2.255 54.253 52.037 -0.066 0.000 0.636 147 A CB -0.269 18.693 19.000 -0.063 0.000 0.815 147 A HN 0.801 nan 8.150 nan 0.000 0.449 148 E N -0.737 119.201 120.200 -0.436 0.000 2.284 148 E HA -0.203 4.196 4.350 0.081 0.000 0.200 148 E C 1.096 177.521 176.600 -0.292 0.000 1.008 148 E CA 1.240 57.374 56.400 -0.444 0.000 0.829 148 E CB -0.008 29.261 29.700 -0.717 0.000 0.744 148 E HN 0.565 nan 8.360 nan 0.000 0.491 149 E N -0.843 119.232 120.200 -0.208 0.000 2.601 149 E HA 0.211 4.610 4.350 0.081 0.000 0.219 149 E C -0.053 176.315 176.600 -0.387 0.000 0.964 149 E CA -0.046 56.320 56.400 -0.057 0.000 1.050 149 E CB 0.867 30.759 29.700 0.320 0.000 1.068 149 E HN 0.123 nan 8.360 nan 0.000 0.496 150 A N 3.010 125.604 122.820 -0.378 0.000 2.366 150 A HA 0.389 4.758 4.320 0.081 0.000 0.250 150 A C -2.014 175.326 177.584 -0.406 0.000 1.099 150 A CA -0.735 50.934 52.037 -0.614 0.000 0.794 150 A CB -0.335 18.590 19.000 -0.125 0.000 1.056 150 A HN -0.089 nan 8.150 nan 0.000 0.499 151 P HA 0.478 nan 4.420 nan 0.000 0.281 151 P C -1.506 175.533 177.300 -0.434 0.000 1.264 151 P CA -0.008 62.922 63.100 -0.283 0.000 0.824 151 P CB 0.580 32.220 31.700 -0.100 0.000 1.092 152 Y N -0.963 119.346 120.300 0.014 0.000 2.524 152 Y HA 0.230 4.827 4.550 0.078 0.000 0.344 152 Y C 1.191 177.091 175.900 -0.001 0.000 1.012 152 Y CA -0.316 57.787 58.100 0.005 0.000 1.068 152 Y CB 1.206 39.672 38.460 0.010 0.000 1.249 152 Y HN 0.250 nan 8.280 nan 0.000 0.468 153 D N 0.895 121.380 120.400 0.141 0.000 2.249 153 D HA 0.243 4.931 4.640 0.081 0.000 0.205 153 D C -0.094 176.236 176.300 0.049 0.000 0.962 153 D CA 0.887 54.935 54.000 0.081 0.000 0.860 153 D CB 0.381 41.199 40.800 0.031 0.000 0.955 153 D HN 0.497 nan 8.370 nan 0.000 0.505 154 A N 0.338 123.174 122.820 0.026 0.000 2.455 154 A HA 0.676 5.044 4.320 0.081 0.000 0.300 154 A C -1.334 176.214 177.584 -0.059 0.000 1.040 154 A CA -0.567 51.436 52.037 -0.058 0.000 0.697 154 A CB 1.205 20.063 19.000 -0.237 0.000 1.265 154 A HN 0.057 nan 8.150 nan 0.000 0.407 155 I N 3.323 123.881 120.570 -0.020 0.000 2.534 155 I HA 0.363 4.582 4.170 0.081 0.000 0.288 155 I C -0.913 175.258 176.117 0.089 0.000 1.077 155 I CA -0.447 60.838 61.300 -0.026 0.000 1.051 155 I CB 2.136 40.101 38.000 -0.059 0.000 1.234 155 I HN 0.851 nan 8.210 nan 0.000 0.425 156 H N 6.499 125.611 119.070 0.071 0.000 2.600 156 H HA 0.602 5.195 4.556 0.063 0.000 0.357 156 H C -2.005 173.355 175.328 0.054 0.000 1.106 156 H CA -0.556 55.571 56.048 0.132 0.000 1.193 156 H CB 2.362 32.337 29.762 0.356 0.000 1.594 156 H HN 0.299 nan 8.280 nan 0.000 0.526 157 V N 4.421 123.954 119.914 -0.634 0.000 2.350 157 V HA 0.272 4.440 4.120 0.081 0.000 0.285 157 V C 1.140 176.875 176.094 -0.598 0.000 1.014 157 V CA -0.182 61.844 62.300 -0.457 0.000 0.831 157 V CB 1.399 33.047 31.823 -0.292 0.000 1.000 157 V HN 0.979 nan 8.190 nan 0.000 0.433 158 G N 3.204 111.861 108.800 -0.238 0.000 3.379 158 G HA2 0.532 4.540 3.960 0.081 0.000 0.253 158 G HA3 0.532 4.540 3.960 0.081 0.000 0.253 158 G C 0.294 175.301 174.900 0.179 0.000 1.262 158 G CA 0.674 45.843 45.100 0.114 0.000 0.959 158 G HN 0.969 nan 8.290 nan 0.000 0.524 159 A N -0.586 122.208 122.820 -0.042 0.000 2.515 159 A HA 0.840 5.209 4.320 0.081 0.000 0.298 159 A C -0.216 177.288 177.584 -0.132 0.000 1.059 159 A CA -0.224 51.817 52.037 0.007 0.000 0.698 159 A CB 1.304 20.290 19.000 -0.023 0.000 1.289 159 A HN 0.912 nan 8.150 nan 0.000 0.404 160 A N 0.782 123.569 122.820 -0.055 0.000 2.366 160 A HA 0.700 5.068 4.320 0.081 0.000 0.272 160 A C 0.428 177.978 177.584 -0.057 0.000 1.135 160 A CA 0.346 52.328 52.037 -0.091 0.000 0.804 160 A CB 0.162 19.161 19.000 -0.002 0.000 1.064 160 A HN 2.264 nan 8.150 nan 0.000 0.499 161 A N 4.153 126.928 122.820 -0.074 0.000 2.337 161 A HA 0.784 5.152 4.320 0.081 0.000 0.329 161 A C -1.484 176.083 177.584 -0.029 0.000 1.146 161 A CA -1.744 50.262 52.037 -0.052 0.000 0.800 161 A CB 0.877 19.833 19.000 -0.074 0.000 1.220 161 A HN 0.581 nan 8.150 nan 0.000 0.472 162 P HA -0.062 nan 4.420 nan 0.000 0.215 162 P C 0.547 177.844 177.300 -0.004 0.000 1.157 162 P CA 2.016 65.115 63.100 -0.002 0.000 0.863 162 P CB -0.221 31.481 31.700 0.004 0.000 0.787 163 V N -3.122 116.785 119.914 -0.013 0.000 2.735 163 V HA 0.457 4.625 4.120 0.081 0.000 0.310 163 V C -0.202 175.867 176.094 -0.042 0.000 1.061 163 V CA -1.362 60.930 62.300 -0.014 0.000 0.913 163 V CB 2.019 33.837 31.823 -0.008 0.000 1.005 163 V HN -0.237 nan 8.190 nan 0.000 0.428 164 V N 5.106 124.986 119.914 -0.057 0.000 2.557 164 V HA 0.165 4.333 4.120 0.081 0.000 0.301 164 V C -1.864 174.150 176.094 -0.134 0.000 1.026 164 V CA -0.259 61.956 62.300 -0.142 0.000 1.137 164 V CB 0.166 31.827 31.823 -0.271 0.000 0.917 164 V HN 0.919 nan 8.190 nan 0.000 0.484 165 P HA 0.153 nan 4.420 nan 0.000 0.271 165 P C 0.440 177.675 177.300 -0.108 0.000 1.233 165 P CA -0.149 62.894 63.100 -0.096 0.000 0.764 165 P CB 0.820 32.469 31.700 -0.084 0.000 0.825 166 Q N 4.788 124.543 119.800 -0.075 0.000 2.124 166 Q HA -0.200 4.188 4.340 0.081 0.000 0.202 166 Q C 1.917 177.888 176.000 -0.048 0.000 0.977 166 Q CA 2.244 58.009 55.803 -0.064 0.000 0.850 166 Q CB -0.968 27.749 28.738 -0.036 0.000 0.901 166 Q HN 0.502 nan 8.270 nan 0.000 0.429 167 A N 0.345 123.146 122.820 -0.032 0.000 1.917 167 A HA -0.194 4.175 4.320 0.081 0.000 0.219 167 A C 2.074 179.657 177.584 -0.003 0.000 1.182 167 A CA 1.686 53.717 52.037 -0.009 0.000 0.633 167 A CB -0.881 18.120 19.000 0.001 0.000 0.819 167 A HN 0.480 nan 8.150 nan 0.000 0.448 168 L N -0.904 120.299 121.223 -0.033 0.000 2.083 168 L HA -0.171 4.218 4.340 0.081 0.000 0.209 168 L C 2.510 179.362 176.870 -0.029 0.000 1.083 168 L CA 1.229 56.048 54.840 -0.034 0.000 0.752 168 L CB -0.639 41.366 42.059 -0.089 0.000 0.899 168 L HN 0.388 nan 8.230 nan 0.000 0.433 169 I N 0.051 120.579 120.570 -0.070 0.000 2.202 169 I HA -0.275 3.943 4.170 0.081 0.000 0.242 169 I C 2.068 178.186 176.117 0.002 0.000 1.091 169 I CA 1.239 62.507 61.300 -0.053 0.000 1.368 169 I CB -0.351 37.598 38.000 -0.085 0.000 1.058 169 I HN 0.259 nan 8.210 nan 0.000 0.410 170 D N 0.479 120.881 120.400 0.003 0.000 2.263 170 D HA -0.189 4.500 4.640 0.081 0.000 0.208 170 D C 1.794 178.117 176.300 0.037 0.000 0.971 170 D CA 1.066 55.076 54.000 0.016 0.000 0.867 170 D CB -0.216 40.589 40.800 0.008 0.000 0.929 170 D HN 0.480 nan 8.370 nan 0.000 0.492 171 Q N -0.193 119.648 119.800 0.068 0.000 2.322 171 Q HA 0.177 4.565 4.340 0.081 0.000 0.203 171 Q C 0.180 176.282 176.000 0.171 0.000 0.923 171 Q CA -0.090 55.791 55.803 0.130 0.000 0.949 171 Q CB 0.508 29.385 28.738 0.232 0.000 1.039 171 Q HN 0.248 nan 8.270 nan 0.000 0.496 172 L N 1.041 122.330 121.223 0.111 0.000 2.334 172 L HA 0.263 4.651 4.340 0.081 0.000 0.277 172 L C 0.086 176.996 176.870 0.066 0.000 1.075 172 L CA -0.392 54.513 54.840 0.109 0.000 0.804 172 L CB 0.993 43.103 42.059 0.085 0.000 1.174 172 L HN -0.083 nan 8.230 nan 0.000 0.438 173 K N 2.704 123.142 120.400 0.062 0.000 2.098 173 K HA 0.342 4.710 4.320 0.081 0.000 0.257 173 K C -2.378 174.247 176.600 0.042 0.000 0.999 173 K CA -1.579 54.729 56.287 0.035 0.000 0.924 173 K CB 0.412 32.931 32.500 0.032 0.000 1.028 173 K HN 0.242 nan 8.250 nan 0.000 0.466 174 P HA -0.020 nan 4.420 nan 0.000 0.268 174 P C 0.318 177.640 177.300 0.038 0.000 1.204 174 P CA 0.813 63.931 63.100 0.031 0.000 0.768 174 P CB 0.603 32.314 31.700 0.019 0.000 0.842 175 G N 1.763 110.588 108.800 0.041 0.000 2.176 175 G HA2 -0.162 3.846 3.960 0.081 0.000 0.253 175 G HA3 -0.162 3.846 3.960 0.081 0.000 0.253 175 G C 0.612 175.550 174.900 0.064 0.000 0.979 175 G CA -0.182 44.945 45.100 0.045 0.000 0.641 175 G HN 0.881 nan 8.290 nan 0.000 0.530 176 G N -0.710 108.131 108.800 0.069 0.000 2.537 176 G HA2 0.600 4.608 3.960 0.081 0.000 0.273 176 G HA3 0.600 4.608 3.960 0.081 0.000 0.273 176 G C -0.117 174.831 174.900 0.080 0.000 1.189 176 G CA 0.065 45.213 45.100 0.079 0.000 0.881 176 G HN 0.634 nan 8.290 nan 0.000 0.535 177 R N 0.191 120.737 120.500 0.077 0.000 2.628 177 R HA 0.539 4.928 4.340 0.081 0.000 0.288 177 R C -1.749 174.602 176.300 0.085 0.000 0.980 177 R CA -0.806 55.346 56.100 0.086 0.000 0.891 177 R CB 1.624 31.971 30.300 0.078 0.000 1.188 177 R HN 0.423 nan 8.270 nan 0.000 0.450 178 L N 5.372 126.665 121.223 0.116 0.000 2.341 178 L HA 0.582 4.971 4.340 0.081 0.000 0.278 178 L C -1.521 175.429 176.870 0.134 0.000 1.005 178 L CA -0.545 54.353 54.840 0.096 0.000 0.818 178 L CB 1.676 43.766 42.059 0.053 0.000 1.259 178 L HN 0.556 nan 8.230 nan 0.000 0.418 179 I N 6.915 127.538 120.570 0.090 0.000 2.466 179 I HA 0.566 4.785 4.170 0.081 0.000 0.289 179 I C -0.690 175.396 176.117 -0.052 0.000 1.026 179 I CA -0.468 60.880 61.300 0.080 0.000 1.078 179 I CB 1.622 39.712 38.000 0.150 0.000 1.249 179 I HN 0.783 nan 8.210 nan 0.000 0.429 180 L N 5.893 127.073 121.223 -0.072 0.000 2.653 180 L HA 0.729 5.117 4.340 0.081 0.000 0.257 180 L C -3.214 173.533 176.870 -0.205 0.000 0.969 180 L CA -1.704 53.011 54.840 -0.207 0.000 0.869 180 L CB 2.703 44.654 42.059 -0.180 0.000 1.439 180 L HN 0.134 nan 8.230 nan 0.000 0.414 181 P HA 0.380 nan 4.420 nan 0.000 0.285 181 P C -1.137 176.075 177.300 -0.146 0.000 1.259 181 P CA -0.332 62.586 63.100 -0.304 0.000 0.794 181 P CB 1.675 33.029 31.700 -0.577 0.000 0.940 182 V N 3.480 123.357 119.914 -0.061 0.000 2.376 182 V HA 0.860 5.029 4.120 0.081 0.000 0.287 182 V C 0.556 176.648 176.094 -0.002 0.000 1.015 182 V CA 0.001 62.289 62.300 -0.020 0.000 0.834 182 V CB 0.943 32.780 31.823 0.023 0.000 1.001 182 V HN 0.905 nan 8.190 nan 0.000 0.428 183 G N 6.043 114.844 108.800 0.000 0.000 2.325 183 G HA2 0.556 4.565 3.960 0.081 0.000 0.295 183 G HA3 0.556 4.565 3.960 0.081 0.000 0.295 183 G C -3.594 171.318 174.900 0.020 0.000 1.274 183 G CA -0.675 44.435 45.100 0.016 0.000 0.857 183 G HN 0.456 nan 8.290 nan 0.000 0.499 184 P HA 0.541 nan 4.420 nan 0.000 0.281 184 P C -0.372 176.952 177.300 0.039 0.000 1.264 184 P CA -0.175 62.943 63.100 0.029 0.000 0.824 184 P CB 1.351 33.068 31.700 0.028 0.000 1.092 185 A N 1.602 124.446 122.820 0.040 0.000 2.444 185 A HA 0.461 4.829 4.320 0.081 0.000 0.287 185 A C 1.245 178.858 177.584 0.047 0.000 1.195 185 A CA 0.584 52.651 52.037 0.049 0.000 0.858 185 A CB -1.774 17.255 19.000 0.049 0.000 1.117 185 A HN 0.853 nan 8.150 nan 0.000 0.521 186 G N 1.874 110.707 108.800 0.054 0.000 2.160 186 G HA2 0.110 4.118 3.960 0.081 0.000 0.244 186 G HA3 0.110 4.118 3.960 0.081 0.000 0.244 186 G C 0.569 175.494 174.900 0.043 0.000 1.022 186 G CA 0.440 45.569 45.100 0.048 0.000 0.741 186 G HN 1.838 nan 8.290 nan 0.000 0.508 187 G N -0.567 108.260 108.800 0.046 0.000 2.685 187 G HA2 0.631 4.640 3.960 0.081 0.000 0.298 187 G HA3 0.631 4.640 3.960 0.081 0.000 0.298 187 G C -0.090 174.838 174.900 0.047 0.000 1.277 187 G CA -0.296 44.828 45.100 0.040 0.000 0.986 187 G HN 0.727 nan 8.290 nan 0.000 0.487 188 N N 0.868 119.592 118.700 0.040 0.000 2.402 188 N HA 0.089 4.878 4.740 0.081 0.000 0.259 188 N C -0.350 175.187 175.510 0.044 0.000 1.167 188 N CA -0.043 53.033 53.050 0.044 0.000 0.949 188 N CB 1.053 39.560 38.487 0.034 0.000 1.212 188 N HN 0.502 nan 8.380 nan 0.000 0.493 189 Q N 0.751 120.586 119.800 0.060 0.000 2.227 189 Q HA 0.438 4.826 4.340 0.081 0.000 0.245 189 Q C -0.408 175.617 176.000 0.043 0.000 0.926 189 Q CA -0.681 55.150 55.803 0.048 0.000 0.895 189 Q CB 1.319 30.090 28.738 0.054 0.000 1.230 189 Q HN 0.541 nan 8.270 nan 0.000 0.450 190 M N 2.323 121.935 119.600 0.021 0.000 2.149 190 M HA 0.320 4.849 4.480 0.081 0.000 0.342 190 M C -1.712 174.587 176.300 -0.001 0.000 1.068 190 M CA -1.101 54.207 55.300 0.014 0.000 0.991 190 M CB 1.029 33.635 32.600 0.009 0.000 1.596 190 M HN 0.629 nan 8.290 nan 0.000 0.439 191 L N 5.888 127.112 121.223 0.003 0.000 2.369 191 L HA 0.346 4.735 4.340 0.081 0.000 0.279 191 L C -0.673 176.196 176.870 -0.002 0.000 1.108 191 L CA 0.920 55.752 54.840 -0.014 0.000 0.852 191 L CB -0.074 41.998 42.059 0.021 0.000 1.169 191 L HN 0.757 nan 8.230 nan 0.000 0.452 192 E N 3.960 124.173 120.200 0.021 0.000 2.221 192 E HA 0.384 4.783 4.350 0.081 0.000 0.268 192 E C -1.278 175.366 176.600 0.073 0.000 0.933 192 E CA -0.814 55.604 56.400 0.029 0.000 0.809 192 E CB 1.910 31.662 29.700 0.087 0.000 1.190 192 E HN 0.585 nan 8.360 nan 0.000 0.406 193 Q N 2.238 122.013 119.800 -0.041 0.000 2.331 193 Q HA 0.308 4.696 4.340 0.081 0.000 0.267 193 Q C -1.836 174.096 176.000 -0.112 0.000 1.006 193 Q CA -0.624 55.186 55.803 0.012 0.000 0.818 193 Q CB 0.867 29.600 28.738 -0.008 0.000 1.276 193 Q HN 0.502 nan 8.270 nan 0.000 0.450 194 Y N 2.047 122.351 120.300 0.007 0.000 2.341 194 Y HA 0.399 4.983 4.550 0.056 0.000 0.338 194 Y C -0.496 175.415 175.900 0.017 0.000 0.965 194 Y CA -0.816 57.289 58.100 0.009 0.000 1.108 194 Y CB 1.797 40.259 38.460 0.004 0.000 1.180 194 Y HN 0.545 nan 8.280 nan 0.000 0.458 195 D N 2.944 123.418 120.400 0.123 0.000 2.362 195 D HA 0.229 4.918 4.640 0.081 0.000 0.247 195 D C -0.879 175.473 176.300 0.086 0.000 1.050 195 D CA -0.745 53.309 54.000 0.090 0.000 0.839 195 D CB 2.514 43.344 40.800 0.050 0.000 1.283 195 D HN 0.386 nan 8.370 nan 0.000 0.477 196 K N 2.721 123.167 120.400 0.077 0.000 2.213 196 K HA 0.280 4.648 4.320 0.081 0.000 0.270 196 K C -0.441 176.187 176.600 0.047 0.000 1.002 196 K CA -0.696 55.629 56.287 0.063 0.000 0.868 196 K CB 0.831 33.367 32.500 0.061 0.000 1.093 196 K HN 0.199 nan 8.250 nan 0.000 0.454 197 L N 3.201 124.446 121.223 0.037 0.000 2.439 197 L HA 0.159 4.548 4.340 0.081 0.000 0.259 197 L C 1.608 178.492 176.870 0.023 0.000 1.129 197 L CA 0.252 55.108 54.840 0.027 0.000 0.803 197 L CB 0.824 42.896 42.059 0.021 0.000 1.161 197 L HN 0.762 nan 8.230 nan 0.000 0.462 198 Q N 0.084 119.895 119.800 0.017 0.000 2.181 198 Q HA -0.212 4.177 4.340 0.081 0.000 0.205 198 Q C 1.550 177.557 176.000 0.012 0.000 0.980 198 Q CA 1.503 57.314 55.803 0.013 0.000 0.862 198 Q CB -0.042 28.701 28.738 0.008 0.000 0.905 198 Q HN 0.631 nan 8.270 nan 0.000 0.429 199 D N -1.281 119.126 120.400 0.012 0.000 2.158 199 D HA -0.184 4.504 4.640 0.081 0.000 0.197 199 D C 1.205 177.513 176.300 0.013 0.000 0.995 199 D CA 1.771 55.778 54.000 0.011 0.000 0.846 199 D CB -0.043 40.764 40.800 0.012 0.000 0.941 199 D HN 0.448 nan 8.370 nan 0.000 0.456 200 G N -0.397 108.414 108.800 0.018 0.000 2.195 200 G HA2 -0.246 3.762 3.960 0.081 0.000 0.224 200 G HA3 -0.246 3.762 3.960 0.081 0.000 0.224 200 G C 0.415 175.331 174.900 0.025 0.000 0.990 200 G CA 0.715 45.827 45.100 0.020 0.000 0.639 200 G HN 0.727 nan 8.290 nan 0.000 0.514 201 S N -0.073 115.642 115.700 0.025 0.000 2.614 201 S HA 0.735 5.253 4.470 0.081 0.000 0.265 201 S C -0.122 174.504 174.600 0.042 0.000 1.303 201 S CA -0.247 57.971 58.200 0.029 0.000 1.000 201 S CB 1.813 65.026 63.200 0.023 0.000 0.935 201 S HN 0.612 nan 8.310 nan 0.000 0.551 202 I N 1.342 121.944 120.570 0.053 0.000 2.433 202 I HA 0.455 4.674 4.170 0.081 0.000 0.292 202 I C -0.134 176.022 176.117 0.066 0.000 1.001 202 I CA -0.489 60.859 61.300 0.081 0.000 1.119 202 I CB 1.967 40.040 38.000 0.122 0.000 1.289 202 I HN 0.836 nan 8.210 nan 0.000 0.438 203 K N 6.052 126.480 120.400 0.045 0.000 2.378 203 K HA 0.845 5.213 4.320 0.081 0.000 0.252 203 K C -0.916 175.620 176.600 -0.107 0.000 0.931 203 K CA -0.893 55.385 56.287 -0.016 0.000 0.794 203 K CB 2.318 34.807 32.500 -0.018 0.000 1.181 203 K HN 0.596 nan 8.250 nan 0.000 0.425 204 M N 1.069 120.531 119.600 -0.231 0.000 2.537 204 M HA 0.495 5.024 4.480 0.081 0.000 0.324 204 M C -1.148 174.960 176.300 -0.319 0.000 1.187 204 M CA -0.046 54.937 55.300 -0.529 0.000 0.993 204 M CB 2.136 34.232 32.600 -0.841 0.000 1.666 204 M HN 0.693 nan 8.290 nan 0.000 0.461 205 K N 2.978 123.185 120.400 -0.322 0.000 2.615 205 K HA 0.523 4.891 4.320 0.081 0.000 0.249 205 K C -2.998 173.515 176.600 -0.144 0.000 0.977 205 K CA -1.606 54.577 56.287 -0.173 0.000 0.833 205 K CB 2.056 34.490 32.500 -0.110 0.000 1.208 205 K HN 0.565 nan 8.250 nan 0.000 0.443 206 P HA 0.044 nan 4.420 nan 0.000 0.271 206 P C -0.169 177.100 177.300 -0.051 0.000 1.216 206 P CA -0.229 62.828 63.100 -0.071 0.000 0.771 206 P CB 1.320 32.987 31.700 -0.055 0.000 0.864 207 L N 2.557 123.757 121.223 -0.038 0.000 2.471 207 L HA 0.319 4.707 4.340 0.081 0.000 0.186 207 L C 1.083 177.927 176.870 -0.042 0.000 1.191 207 L CA 0.747 55.564 54.840 -0.037 0.000 0.835 207 L CB -0.126 41.917 42.059 -0.026 0.000 1.092 207 L HN 0.338 nan 8.230 nan 0.000 0.495 208 M N -1.436 118.145 119.600 -0.032 0.000 2.520 208 M HA 0.413 4.941 4.480 0.081 0.000 0.280 208 M C -0.430 175.873 176.300 0.004 0.000 1.232 208 M CA -0.461 54.820 55.300 -0.030 0.000 0.892 208 M CB 1.872 34.431 32.600 -0.068 0.000 1.728 208 M HN -0.006 nan 8.290 nan 0.000 0.475 209 G N 0.986 109.793 108.800 0.011 0.000 2.544 209 G HA2 0.574 4.583 3.960 0.081 0.000 0.242 209 G HA3 0.574 4.583 3.960 0.081 0.000 0.242 209 G C -0.470 174.471 174.900 0.068 0.000 1.247 209 G CA -0.326 44.794 45.100 0.034 0.000 0.840 209 G HN 0.915 nan 8.290 nan 0.000 0.578 210 V N -0.006 119.974 119.914 0.109 0.000 3.226 210 V HA 0.739 4.907 4.120 0.081 0.000 0.304 210 V C -0.662 175.552 176.094 0.201 0.000 1.336 210 V CA -1.301 61.110 62.300 0.185 0.000 1.066 210 V CB 1.773 33.803 31.823 0.345 0.000 1.087 210 V HN 0.910 nan 8.190 nan 0.000 0.451 211 I N 1.345 122.029 120.570 0.189 0.000 2.418 211 I HA 0.779 4.998 4.170 0.081 0.000 0.287 211 I C -1.871 174.300 176.117 0.090 0.000 1.008 211 I CA -0.419 60.957 61.300 0.127 0.000 1.104 211 I CB 1.380 39.404 38.000 0.041 0.000 1.264 211 I HN 0.809 nan 8.210 nan 0.000 0.438 212 Y N 4.280 124.599 120.300 0.031 0.000 2.588 212 Y HA 0.425 5.025 4.550 0.084 0.000 0.343 212 Y C -0.370 175.546 175.900 0.025 0.000 1.065 212 Y CA -0.677 57.438 58.100 0.026 0.000 1.038 212 Y CB 2.144 40.615 38.460 0.019 0.000 1.297 212 Y HN 0.180 nan 8.280 nan 0.000 0.467 213 V N 4.305 124.340 119.914 0.202 0.000 2.572 213 V HA 0.143 4.312 4.120 0.081 0.000 0.291 213 V C -2.159 174.017 176.094 0.136 0.000 1.039 213 V CA -1.500 60.882 62.300 0.136 0.000 1.055 213 V CB 0.371 32.262 31.823 0.114 0.000 0.969 213 V HN 0.519 nan 8.190 nan 0.000 0.482 214 P HA 0.064 nan 4.420 nan 0.000 0.268 214 P C -0.553 176.776 177.300 0.049 0.000 1.208 214 P CA -0.271 62.872 63.100 0.072 0.000 0.777 214 P CB 0.418 32.160 31.700 0.070 0.000 0.875 215 L N 2.720 123.949 121.223 0.010 0.000 2.353 215 L HA 0.443 4.832 4.340 0.081 0.000 0.269 215 L C 0.114 176.980 176.870 -0.007 0.000 1.085 215 L CA 0.518 55.338 54.840 -0.034 0.000 0.938 215 L CB -0.256 41.761 42.059 -0.070 0.000 1.312 215 L HN 0.307 nan 8.230 nan 0.000 0.429 216 T N 1.062 115.640 114.554 0.041 0.000 2.633 216 T HA 0.457 4.856 4.350 0.081 0.000 0.262 216 T C -0.883 173.915 174.700 0.163 0.000 0.920 216 T CA -0.572 61.578 62.100 0.084 0.000 1.062 216 T CB 0.854 69.779 68.868 0.095 0.000 1.390 216 T HN 0.467 nan 8.240 nan 0.000 0.549 217 D N 1.040 121.534 120.400 0.157 0.000 2.341 217 D HA 0.250 4.939 4.640 0.081 0.000 0.245 217 D C 1.269 177.683 176.300 0.190 0.000 1.106 217 D CA -0.260 53.846 54.000 0.176 0.000 0.905 217 D CB 1.005 41.863 40.800 0.096 0.000 1.202 217 D HN 0.584 nan 8.370 nan 0.000 0.426 218 K N 1.544 121.995 120.400 0.086 0.000 2.063 218 K HA -0.197 4.172 4.320 0.081 0.000 0.208 218 K C 1.117 177.692 176.600 -0.043 0.000 1.048 218 K CA 0.917 57.055 56.287 -0.248 0.000 0.928 218 K CB -0.007 32.260 32.500 -0.388 0.000 0.713 218 K HN 0.233 nan 8.250 nan 0.000 0.442 219 E N 1.161 121.363 120.200 0.003 0.000 2.097 219 E HA -0.218 4.180 4.350 0.081 0.000 0.196 219 E C 2.442 179.057 176.600 0.026 0.000 1.000 219 E CA 2.272 58.677 56.400 0.009 0.000 0.804 219 E CB -0.295 29.409 29.700 0.007 0.000 0.740 219 E HN 0.636 nan 8.360 nan 0.000 0.454 220 K N 1.130 121.561 120.400 0.052 0.000 2.283 220 K HA -0.110 4.259 4.320 0.081 0.000 0.202 220 K C 1.801 178.459 176.600 0.096 0.000 1.048 220 K CA 1.557 57.882 56.287 0.064 0.000 0.948 220 K CB -0.400 32.144 32.500 0.074 0.000 0.742 220 K HN 0.243 nan 8.250 nan 0.000 0.458 221 Q N -2.490 117.389 119.800 0.131 0.000 2.304 221 Q HA 0.067 4.455 4.340 0.081 0.000 0.204 221 Q C -0.065 176.127 176.000 0.321 0.000 0.936 221 Q CA -0.051 55.873 55.803 0.202 0.000 0.878 221 Q CB 0.505 29.381 28.738 0.231 0.000 0.983 221 Q HN 0.699 nan 8.270 nan 0.000 0.516 222 W N 0.088 121.393 121.300 0.007 0.000 3.615 222 W HA 0.288 4.997 4.660 0.082 0.000 0.319 222 W C -1.090 175.437 176.519 0.013 0.000 1.172 222 W CA -0.371 56.996 57.345 0.036 0.000 1.240 222 W CB 1.824 31.355 29.460 0.118 0.000 1.313 222 W HN -0.030 nan 8.180 nan 0.000 0.487 223 S N 2.773 118.136 115.700 -0.562 0.000 2.583 223 S HA 0.068 4.587 4.470 0.081 0.000 0.203 223 S C 0.679 174.987 174.600 -0.487 0.000 0.952 223 S CA 0.080 58.046 58.200 -0.389 0.000 0.887 223 S CB -0.386 62.631 63.200 -0.305 0.000 0.857 223 S HN 0.502 nan 8.310 nan 0.000 0.611 224 R N 0.000 120.068 120.500 -0.720 0.000 2.786 224 R HA 0.000 4.389 4.340 0.081 0.000 0.208 224 R CA 0.000 55.850 56.100 -0.417 0.000 0.921 224 R CB 0.000 29.989 30.300 -0.518 0.000 0.687 224 R HN 0.000 nan 8.270 nan 0.000 0.535