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 1qdn_1_C DATA FIRST_RESID -1 DATA SEQUENCE TXMAGRSMQA ARCPTDELSL SNCAVVSEKD YQSGQHVIVR TSPNHKYIFT DATA SEQUENCE LRTHPSVVPG SVAFSLPQRK WAGLSIGQEI EVALYSFDKA KQCIGTMTIE DATA SEQUENCE IDFLQKKNID SNPYDTDKMA AEFIQQFNNQ AFSVGQQLVF SFNDKLFGLL DATA SEQUENCE VKDIEAMDPX XXXXXXXXXX XQKIEVGLVV GNSQVAFEKA ENSSLNLIGK DATA SEQUENCE AKT 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 T HA 0.000 nan 4.350 nan 0.000 0.228 -1 T C 0.000 174.711 174.700 0.018 0.000 1.109 -1 T CA 0.000 62.109 62.100 0.015 0.000 1.349 -1 T CB 0.000 68.874 68.868 0.011 0.000 0.612 2 A N 1.067 123.904 122.820 0.029 0.000 2.433 2 A HA 0.503 4.823 4.320 -0.000 0.000 0.250 2 A C 1.084 178.697 177.584 0.049 0.000 1.113 2 A CA 0.843 52.902 52.037 0.036 0.000 0.794 2 A CB -0.611 18.407 19.000 0.031 0.000 1.067 2 A HN 0.459 nan 8.150 nan 0.000 0.510 3 G N -0.816 108.021 108.800 0.061 0.000 2.418 3 G HA2 0.371 4.331 3.960 -0.000 0.000 0.276 3 G HA3 0.371 4.331 3.960 -0.000 0.000 0.276 3 G C 0.358 175.305 174.900 0.078 0.000 1.442 3 G CA 0.141 45.290 45.100 0.082 0.000 1.066 3 G HN 0.980 nan 8.290 nan 0.000 0.553 4 R N -1.266 119.293 120.500 0.098 0.000 2.740 4 R HA 0.478 4.818 4.340 -0.000 0.000 0.282 4 R C -0.902 175.449 176.300 0.086 0.000 0.969 4 R CA -0.490 55.661 56.100 0.086 0.000 0.918 4 R CB 1.454 31.814 30.300 0.100 0.000 1.175 4 R HN 0.396 nan 8.270 nan 0.000 0.464 5 S N 4.223 119.962 115.700 0.064 0.000 2.489 5 S HA 0.417 4.887 4.470 -0.000 0.000 0.277 5 S C -0.286 174.353 174.600 0.065 0.000 1.230 5 S CA -0.276 57.960 58.200 0.060 0.000 1.053 5 S CB 0.775 64.000 63.200 0.042 0.000 0.955 5 S HN 0.481 nan 8.310 nan 0.000 0.488 6 M N 2.223 121.869 119.600 0.076 0.000 2.779 6 M HA 0.419 4.899 4.480 -0.000 0.000 0.277 6 M C -1.227 175.117 176.300 0.074 0.000 1.284 6 M CA -0.871 54.477 55.300 0.079 0.000 0.801 6 M CB 1.850 34.515 32.600 0.109 0.000 1.712 6 M HN 0.403 nan 8.290 nan 0.000 0.453 7 Q N 0.469 120.312 119.800 0.072 0.000 2.337 7 Q HA 0.719 5.059 4.340 -0.000 0.000 0.266 7 Q C -0.933 175.130 176.000 0.104 0.000 1.023 7 Q CA -0.588 55.256 55.803 0.070 0.000 0.829 7 Q CB 2.319 31.086 28.738 0.047 0.000 1.306 7 Q HN 0.711 nan 8.270 nan 0.000 0.449 8 A N 1.500 124.394 122.820 0.123 0.000 2.409 8 A HA 0.682 5.002 4.320 -0.000 0.000 0.262 8 A C -0.531 177.139 177.584 0.144 0.000 1.113 8 A CA 0.125 52.293 52.037 0.218 0.000 0.790 8 A CB 0.157 19.231 19.000 0.122 0.000 1.046 8 A HN 0.716 nan 8.150 nan 0.000 0.496 9 A N 2.994 125.901 122.820 0.145 0.000 2.387 9 A HA 0.776 5.096 4.320 -0.000 0.000 0.303 9 A C 0.239 177.865 177.584 0.070 0.000 1.145 9 A CA -0.871 51.206 52.037 0.066 0.000 0.801 9 A CB 0.834 19.842 19.000 0.014 0.000 1.342 9 A HN 0.876 nan 8.150 nan 0.000 0.440 10 R N -0.834 119.686 120.500 0.033 0.000 2.615 10 R HA 0.317 4.657 4.340 -0.000 0.000 0.270 10 R C -0.283 176.011 176.300 -0.011 0.000 1.081 10 R CA -0.200 55.915 56.100 0.026 0.000 1.154 10 R CB 0.678 30.986 30.300 0.013 0.000 1.063 10 R HN 0.653 nan 8.270 nan 0.000 0.519 11 C N 3.314 122.609 119.300 -0.009 0.000 2.576 11 C HA 0.196 4.656 4.460 -0.000 0.000 0.401 11 C C -0.934 174.008 174.990 -0.080 0.000 1.314 11 C CA -1.735 57.251 59.018 -0.052 0.000 1.855 11 C CB 0.086 27.815 27.740 -0.020 0.000 2.537 11 C HN 0.673 nan 8.230 nan 0.000 0.578 12 P HA -0.041 nan 4.420 nan 0.000 0.216 12 P C 0.327 177.547 177.300 -0.134 0.000 1.153 12 P CA 1.641 64.629 63.100 -0.187 0.000 0.858 12 P CB 0.057 31.502 31.700 -0.426 0.000 0.789 13 T N -6.212 108.267 114.554 -0.125 0.000 2.843 13 T HA 0.280 4.630 4.350 -0.000 0.000 0.302 13 T C 0.235 174.923 174.700 -0.021 0.000 1.232 13 T CA -0.811 61.256 62.100 -0.055 0.000 1.009 13 T CB 1.415 70.260 68.868 -0.038 0.000 1.254 13 T HN -0.284 nan 8.240 nan 0.000 0.504 14 D N 0.289 120.691 120.400 0.004 0.000 2.149 14 D HA -0.048 4.592 4.640 -0.000 0.000 0.201 14 D C 1.704 178.025 176.300 0.036 0.000 0.972 14 D CA 1.160 55.174 54.000 0.023 0.000 0.835 14 D CB 0.036 40.851 40.800 0.025 0.000 0.966 14 D HN 0.733 nan 8.370 nan 0.000 0.476 15 E N 0.993 121.212 120.200 0.033 0.000 2.097 15 E HA -0.123 4.227 4.350 -0.000 0.000 0.196 15 E C 2.264 178.898 176.600 0.057 0.000 1.000 15 E CA 0.545 56.972 56.400 0.045 0.000 0.804 15 E CB -0.406 29.320 29.700 0.042 0.000 0.740 15 E HN 0.219 nan 8.360 nan 0.000 0.454 16 L N 0.425 121.672 121.223 0.041 0.000 2.081 16 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 16 L C 2.414 179.325 176.870 0.069 0.000 1.080 16 L CA 1.595 56.462 54.840 0.044 0.000 0.754 16 L CB -0.585 41.463 42.059 -0.018 0.000 0.893 16 L HN 0.287 nan 8.230 nan 0.000 0.433 17 S N -0.252 115.490 115.700 0.070 0.000 2.440 17 S HA -0.177 4.293 4.470 -0.000 0.000 0.238 17 S C 1.822 176.515 174.600 0.155 0.000 1.010 17 S CA 0.851 59.112 58.200 0.103 0.000 0.972 17 S CB -0.639 62.618 63.200 0.096 0.000 0.774 17 S HN 0.449 nan 8.310 nan 0.000 0.501 18 L N 2.244 123.563 121.223 0.160 0.000 2.265 18 L HA -0.068 4.272 4.340 -0.000 0.000 0.215 18 L C 2.993 180.049 176.870 0.311 0.000 1.117 18 L CA 1.242 56.218 54.840 0.227 0.000 0.782 18 L CB -0.956 41.203 42.059 0.167 0.000 0.914 18 L HN 0.619 nan 8.230 nan 0.000 0.441 19 S N -0.484 115.360 115.700 0.240 0.000 2.406 19 S HA -0.183 4.287 4.470 -0.000 0.000 0.228 19 S C 1.305 176.094 174.600 0.316 0.000 1.020 19 S CA 0.866 59.231 58.200 0.274 0.000 0.965 19 S CB -0.352 62.943 63.200 0.157 0.000 0.798 19 S HN 0.571 nan 8.310 nan 0.000 0.488 20 N N -0.585 118.242 118.700 0.212 0.000 2.800 20 N HA -0.158 4.582 4.740 -0.000 0.000 0.250 20 N C -0.700 174.873 175.510 0.104 0.000 1.078 20 N CA 0.914 54.038 53.050 0.124 0.000 0.804 20 N CB -2.286 36.193 38.487 -0.015 0.000 1.135 20 N HN 0.621 nan 8.380 nan 0.000 0.565 21 C N 0.105 119.473 119.300 0.114 0.000 2.351 21 C HA 0.860 5.320 4.460 -0.000 0.000 0.359 21 C C 1.118 176.139 174.990 0.053 0.000 1.193 21 C CA -0.329 58.748 59.018 0.099 0.000 2.270 21 C CB 0.781 28.556 27.740 0.060 0.000 2.369 21 C HN 0.564 nan 8.230 nan 0.000 0.553 22 A N 1.655 124.472 122.820 -0.005 0.000 2.328 22 A HA 0.576 4.896 4.320 -0.000 0.000 0.284 22 A C -0.388 177.033 177.584 -0.272 0.000 1.160 22 A CA -0.108 51.720 52.037 -0.347 0.000 0.818 22 A CB 0.163 18.877 19.000 -0.478 0.000 1.087 22 A HN 0.722 nan 8.150 nan 0.000 0.504 23 V N 3.843 123.567 119.914 -0.318 0.000 2.481 23 V HA 0.546 4.666 4.120 -0.000 0.000 0.286 23 V C 0.393 176.388 176.094 -0.165 0.000 1.042 23 V CA -0.065 62.134 62.300 -0.169 0.000 0.928 23 V CB 1.082 32.838 31.823 -0.113 0.000 0.986 23 V HN 0.999 nan 8.190 nan 0.000 0.462 24 V N 1.535 121.415 119.914 -0.056 0.000 3.156 24 V HA 0.768 4.888 4.120 -0.000 0.000 0.310 24 V C -0.141 175.990 176.094 0.061 0.000 1.234 24 V CA -0.827 61.477 62.300 0.008 0.000 1.065 24 V CB 1.967 33.842 31.823 0.086 0.000 1.088 24 V HN 0.740 nan 8.190 nan 0.000 0.451 25 S N 0.002 115.750 115.700 0.080 0.000 2.537 25 S HA 0.227 4.697 4.470 -0.000 0.000 0.275 25 S C 0.966 175.601 174.600 0.058 0.000 1.272 25 S CA 0.296 58.531 58.200 0.058 0.000 1.050 25 S CB 0.876 64.098 63.200 0.038 0.000 0.961 25 S HN 1.125 nan 8.310 nan 0.000 0.496 26 E N 3.610 123.831 120.200 0.035 0.000 2.472 26 E HA -0.116 4.234 4.350 -0.000 0.000 0.200 26 E C 1.190 177.790 176.600 -0.001 0.000 1.046 26 E CA 0.862 57.276 56.400 0.024 0.000 0.871 26 E CB -0.023 29.682 29.700 0.008 0.000 0.806 26 E HN 0.643 nan 8.360 nan 0.000 0.533 27 K N 0.151 120.544 120.400 -0.011 0.000 2.243 27 K HA -0.040 4.280 4.320 -0.000 0.000 0.201 27 K C 1.079 177.622 176.600 -0.095 0.000 1.051 27 K CA 1.115 57.378 56.287 -0.040 0.000 0.970 27 K CB 0.313 32.795 32.500 -0.030 0.000 0.755 27 K HN 0.177 nan 8.250 nan 0.000 0.465 28 D N -1.211 119.118 120.400 -0.118 0.000 2.338 28 D HA 0.044 4.684 4.640 -0.000 0.000 0.224 28 D C 0.182 176.099 176.300 -0.638 0.000 0.967 28 D CA 0.970 54.755 54.000 -0.358 0.000 0.896 28 D CB 0.446 41.085 40.800 -0.269 0.000 1.028 28 D HN 0.008 nan 8.370 nan 0.000 0.493 29 Y N -0.219 120.081 120.300 -0.001 0.000 2.715 29 Y HA 0.282 4.832 4.550 0.000 0.000 0.331 29 Y C -0.231 175.666 175.900 -0.005 0.000 1.197 29 Y CA -1.278 56.822 58.100 0.001 0.000 1.079 29 Y CB 1.147 39.608 38.460 0.003 0.000 1.298 29 Y HN -0.329 nan 8.280 nan 0.000 0.477 30 Q N 0.218 120.131 119.800 0.189 0.000 2.345 30 Q HA 0.666 5.006 4.340 -0.000 0.000 0.268 30 Q C -1.221 174.816 176.000 0.061 0.000 1.054 30 Q CA -1.023 54.833 55.803 0.089 0.000 0.835 30 Q CB 2.083 30.855 28.738 0.056 0.000 1.339 30 Q HN 0.600 nan 8.270 nan 0.000 0.447 31 S N 0.575 116.293 115.700 0.029 0.000 2.558 31 S HA 0.374 4.844 4.470 -0.000 0.000 0.288 31 S C 1.029 175.612 174.600 -0.029 0.000 1.318 31 S CA 0.810 59.011 58.200 0.002 0.000 1.056 31 S CB 0.500 63.703 63.200 0.006 0.000 0.853 31 S HN 1.084 nan 8.310 nan 0.000 0.505 32 G N 1.808 110.562 108.800 -0.077 0.000 2.284 32 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.230 32 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.230 32 G C 0.012 174.716 174.900 -0.327 0.000 1.021 32 G CA -0.157 44.853 45.100 -0.150 0.000 0.619 32 G HN 0.647 nan 8.290 nan 0.000 0.510 33 Q N 0.877 120.559 119.800 -0.196 0.000 2.454 33 Q HA 0.448 4.788 4.340 -0.000 0.000 0.247 33 Q C -0.120 175.694 176.000 -0.310 0.000 1.028 33 Q CA 0.147 55.841 55.803 -0.182 0.000 0.910 33 Q CB 0.425 29.168 28.738 0.007 0.000 1.276 33 Q HN 0.628 nan 8.270 nan 0.000 0.489 34 H N -0.387 118.778 119.070 0.158 0.000 2.569 34 H HA 0.541 5.097 4.556 0.000 0.000 0.357 34 H C -0.583 174.850 175.328 0.175 0.000 1.153 34 H CA -0.682 55.495 56.048 0.215 0.000 1.193 34 H CB 1.650 31.674 29.762 0.438 0.000 1.602 34 H HN 0.461 nan 8.280 nan 0.000 0.523 35 V N 0.120 120.198 119.914 0.273 0.000 2.962 35 V HA 0.541 4.661 4.120 -0.000 0.000 0.313 35 V C -0.255 175.962 176.094 0.207 0.000 1.099 35 V CA -1.088 61.324 62.300 0.186 0.000 0.971 35 V CB 2.492 34.322 31.823 0.011 0.000 1.028 35 V HN 0.716 nan 8.190 nan 0.000 0.430 36 I N 2.858 123.527 120.570 0.166 0.000 2.362 36 I HA 0.656 4.826 4.170 -0.000 0.000 0.289 36 I C -0.976 175.229 176.117 0.147 0.000 0.994 36 I CA -0.721 60.629 61.300 0.083 0.000 1.158 36 I CB 1.514 39.526 38.000 0.021 0.000 1.315 36 I HN 0.605 nan 8.210 nan 0.000 0.451 37 V N 8.136 128.183 119.914 0.221 0.000 2.350 37 V HA 0.409 4.529 4.120 -0.000 0.000 0.276 37 V C 0.202 176.401 176.094 0.175 0.000 1.028 37 V CA -0.601 61.841 62.300 0.238 0.000 0.860 37 V CB 1.189 33.232 31.823 0.367 0.000 0.990 37 V HN 0.697 nan 8.190 nan 0.000 0.453 38 R N 2.987 123.555 120.500 0.113 0.000 2.265 38 R HA 0.392 4.732 4.340 -0.000 0.000 0.319 38 R C 0.527 176.879 176.300 0.087 0.000 1.006 38 R CA -0.228 55.917 56.100 0.075 0.000 0.880 38 R CB 1.336 31.662 30.300 0.043 0.000 1.077 38 R HN 0.759 nan 8.270 nan 0.000 0.454 39 T N 1.146 115.765 114.554 0.109 0.000 3.040 39 T HA 0.078 4.427 4.350 -0.000 0.000 0.252 39 T C -0.206 174.516 174.700 0.036 0.000 1.064 39 T CA 0.730 62.873 62.100 0.072 0.000 1.110 39 T CB 0.136 69.066 68.868 0.104 0.000 0.921 39 T HN 0.801 nan 8.240 nan 0.000 0.480 40 S N -0.482 115.250 115.700 0.054 0.000 2.701 40 S HA 0.319 4.789 4.470 -0.000 0.000 0.267 40 S C -3.454 171.187 174.600 0.068 0.000 1.034 40 S CA -1.550 56.672 58.200 0.036 0.000 0.867 40 S CB 0.344 63.540 63.200 -0.006 0.000 1.123 40 S HN -0.147 nan 8.310 nan 0.000 0.470 41 P HA 0.307 nan 4.420 nan 0.000 0.267 41 P C 0.192 177.557 177.300 0.109 0.000 1.201 41 P CA 0.557 63.686 63.100 0.048 0.000 0.775 41 P CB 0.012 31.731 31.700 0.032 0.000 0.854 42 N N -0.784 117.917 118.700 0.002 0.000 2.863 42 N HA -0.220 4.520 4.740 -0.000 0.000 0.245 42 N C -0.657 174.601 175.510 -0.421 0.000 1.001 42 N CA 1.274 54.248 53.050 -0.128 0.000 0.901 42 N CB -1.630 36.826 38.487 -0.051 0.000 1.124 42 N HN 0.665 nan 8.380 nan 0.000 0.582 43 H N 0.066 119.040 119.070 -0.160 0.000 3.177 43 H HA 0.462 5.018 4.556 -0.000 0.000 0.314 43 H C -0.538 174.560 175.328 -0.383 0.000 1.059 43 H CA -0.386 55.498 56.048 -0.274 0.000 1.515 43 H CB 1.053 30.764 29.762 -0.084 0.000 1.672 43 H HN -0.006 nan 8.280 nan 0.000 0.514 44 K N 2.558 122.575 120.400 -0.638 0.000 2.422 44 K HA 0.531 4.851 4.320 -0.000 0.000 0.251 44 K C -1.422 174.601 176.600 -0.961 0.000 0.933 44 K CA -0.903 55.066 56.287 -0.530 0.000 0.798 44 K CB 2.450 34.775 32.500 -0.292 0.000 1.238 44 K HN 0.330 nan 8.250 nan 0.000 0.428 45 Y N 1.319 121.532 120.300 -0.145 0.000 2.406 45 Y HA 0.438 4.988 4.550 -0.000 0.000 0.340 45 Y C -0.222 175.614 175.900 -0.107 0.000 0.975 45 Y CA -0.909 57.049 58.100 -0.238 0.000 1.056 45 Y CB 1.352 39.578 38.460 -0.390 0.000 1.210 45 Y HN 0.312 nan 8.280 nan 0.000 0.448 46 I N 4.388 124.888 120.570 -0.116 0.000 2.331 46 I HA 0.353 4.523 4.170 -0.000 0.000 0.292 46 I C -0.969 175.013 176.117 -0.225 0.000 0.998 46 I CA -0.203 61.014 61.300 -0.138 0.000 1.267 46 I CB 0.527 38.342 38.000 -0.308 0.000 1.386 46 I HN 0.415 nan 8.210 nan 0.000 0.476 47 F N 2.820 122.870 119.950 0.167 0.000 2.593 47 F HA 0.482 5.009 4.527 0.000 0.000 0.320 47 F C 0.364 176.259 175.800 0.157 0.000 1.060 47 F CA -0.670 57.424 58.000 0.157 0.000 0.940 47 F CB 2.091 41.206 39.000 0.191 0.000 1.268 47 F HN 0.187 nan 8.300 nan 0.000 0.475 48 T N 3.294 118.027 114.554 0.298 0.000 2.824 48 T HA 0.605 4.955 4.350 -0.000 0.000 0.280 48 T C -0.253 174.502 174.700 0.092 0.000 0.995 48 T CA -0.593 61.644 62.100 0.229 0.000 1.009 48 T CB 0.757 69.736 68.868 0.184 0.000 0.955 48 T HN 0.268 nan 8.240 nan 0.000 0.452 49 L N 2.865 124.080 121.223 -0.012 0.000 2.379 49 L HA 0.702 5.042 4.340 -0.000 0.000 0.269 49 L C 0.450 177.303 176.870 -0.028 0.000 1.084 49 L CA -0.858 53.951 54.840 -0.052 0.000 0.802 49 L CB 0.887 42.877 42.059 -0.114 0.000 1.175 49 L HN 0.444 nan 8.230 nan 0.000 0.448 50 R N 0.337 120.826 120.500 -0.018 0.000 2.515 50 R HA 0.335 4.675 4.340 -0.000 0.000 0.278 50 R C -0.839 175.476 176.300 0.025 0.000 1.107 50 R CA -0.444 55.663 56.100 0.012 0.000 0.945 50 R CB 1.900 32.218 30.300 0.031 0.000 1.219 50 R HN 0.822 nan 8.270 nan 0.000 0.434 51 T N 0.355 114.933 114.554 0.039 0.000 2.882 51 T HA 0.329 4.679 4.350 -0.000 0.000 0.287 51 T C -0.312 174.441 174.700 0.088 0.000 1.014 51 T CA -0.379 61.754 62.100 0.055 0.000 1.049 51 T CB 1.262 70.152 68.868 0.037 0.000 1.001 51 T HN 0.597 nan 8.240 nan 0.000 0.525 52 H N 1.438 120.504 119.070 -0.006 0.000 3.029 52 H HA 0.282 4.838 4.556 -0.000 0.000 0.358 52 H C -2.582 172.743 175.328 -0.005 0.000 1.129 52 H CA -1.627 54.417 56.048 -0.007 0.000 1.230 52 H CB 2.401 32.155 29.762 -0.013 0.000 1.827 52 H HN 0.363 nan 8.280 nan 0.000 0.530 53 P HA -0.081 nan 4.420 nan 0.000 0.218 53 P C 1.075 178.447 177.300 0.119 0.000 1.148 53 P CA 1.217 64.297 63.100 -0.034 0.000 0.822 53 P CB 0.389 32.008 31.700 -0.134 0.000 0.784 54 S N -1.209 114.701 115.700 0.350 0.000 2.561 54 S HA 0.018 4.488 4.470 -0.000 0.000 0.225 54 S C 0.837 175.499 174.600 0.104 0.000 0.977 54 S CA 0.165 58.488 58.200 0.205 0.000 0.926 54 S CB -0.506 62.805 63.200 0.185 0.000 0.769 54 S HN -0.060 nan 8.310 nan 0.000 0.533 55 V N 3.089 123.068 119.914 0.109 0.000 2.521 55 V HA 0.094 4.214 4.120 -0.000 0.000 0.286 55 V C 0.427 176.540 176.094 0.031 0.000 1.034 55 V CA -0.363 61.959 62.300 0.036 0.000 1.045 55 V CB 0.832 32.668 31.823 0.022 0.000 0.974 55 V HN 0.082 nan 8.190 nan 0.000 0.480 56 V N 9.017 128.941 119.914 0.017 0.000 2.529 56 V HA 0.091 4.211 4.120 -0.000 0.000 0.292 56 V C -1.882 174.223 176.094 0.017 0.000 1.028 56 V CA -1.013 61.297 62.300 0.016 0.000 1.074 56 V CB 0.827 32.658 31.823 0.013 0.000 0.958 56 V HN 0.796 nan 8.190 nan 0.000 0.481 57 P HA 0.201 nan 4.420 nan 0.000 0.265 57 P C 0.894 178.204 177.300 0.016 0.000 1.193 57 P CA 1.396 64.504 63.100 0.012 0.000 0.765 57 P CB 0.566 32.267 31.700 0.002 0.000 0.823 58 G N 1.353 110.168 108.800 0.024 0.000 2.175 58 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.244 58 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.244 58 G C 0.214 175.143 174.900 0.047 0.000 0.982 58 G CA 0.272 45.392 45.100 0.033 0.000 0.641 58 G HN 0.839 nan 8.290 nan 0.000 0.527 59 S N -1.302 114.422 115.700 0.041 0.000 2.638 59 S HA 0.852 5.322 4.470 -0.000 0.000 0.302 59 S C -0.720 173.879 174.600 -0.001 0.000 1.096 59 S CA -0.362 57.857 58.200 0.031 0.000 0.953 59 S CB 3.150 66.361 63.200 0.018 0.000 1.107 59 S HN 1.108 nan 8.310 nan 0.000 0.503 60 V N 1.256 121.140 119.914 -0.051 0.000 2.483 60 V HA 0.757 4.877 4.120 -0.000 0.000 0.297 60 V C 0.205 176.031 176.094 -0.447 0.000 1.027 60 V CA -0.644 61.495 62.300 -0.268 0.000 0.855 60 V CB 1.168 32.800 31.823 -0.319 0.000 0.995 60 V HN 1.232 nan 8.190 nan 0.000 0.424 61 A N 5.262 127.795 122.820 -0.478 0.000 2.328 61 A HA 0.885 5.205 4.320 -0.000 0.000 0.284 61 A C -0.968 176.250 177.584 -0.611 0.000 1.160 61 A CA -0.032 51.782 52.037 -0.371 0.000 0.818 61 A CB 0.163 19.037 19.000 -0.209 0.000 1.087 61 A HN 0.640 nan 8.150 nan 0.000 0.504 62 F N 0.908 120.798 119.950 -0.099 0.000 2.576 62 F HA 0.495 5.022 4.527 -0.000 0.000 0.313 62 F C 0.902 176.681 175.800 -0.035 0.000 1.078 62 F CA -0.377 57.565 58.000 -0.096 0.000 0.921 62 F CB 2.260 41.178 39.000 -0.135 0.000 1.232 62 F HN 0.662 nan 8.300 nan 0.000 0.459 63 S N 2.020 117.834 115.700 0.191 0.000 2.645 63 S HA 0.330 4.800 4.470 -0.000 0.000 0.266 63 S C 1.095 175.775 174.600 0.132 0.000 1.258 63 S CA -0.801 57.476 58.200 0.128 0.000 0.990 63 S CB 0.981 64.251 63.200 0.116 0.000 0.967 63 S HN 0.837 nan 8.310 nan 0.000 0.556 64 L N 0.973 122.252 121.223 0.093 0.000 1.997 64 L HA -0.066 4.274 4.340 -0.000 0.000 0.216 64 L C -0.722 176.203 176.870 0.092 0.000 1.074 64 L CA 1.896 56.782 54.840 0.077 0.000 0.763 64 L CB -1.518 40.577 42.059 0.060 0.000 0.890 64 L HN 0.571 nan 8.230 nan 0.000 0.434 65 P HA -0.186 nan 4.420 nan 0.000 0.218 65 P C 1.308 178.717 177.300 0.182 0.000 1.148 65 P CA 1.334 64.510 63.100 0.127 0.000 0.822 65 P CB 0.037 31.808 31.700 0.118 0.000 0.784 66 Q N -0.867 119.065 119.800 0.219 0.000 2.083 66 Q HA -0.061 4.279 4.340 -0.000 0.000 0.198 66 Q C 2.311 178.419 176.000 0.179 0.000 0.969 66 Q CA 1.026 57.034 55.803 0.342 0.000 0.838 66 Q CB -0.287 28.721 28.738 0.449 0.000 0.900 66 Q HN 0.266 nan 8.270 nan 0.000 0.436 67 R N 0.908 121.440 120.500 0.053 0.000 2.096 67 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 67 R C 2.141 178.398 176.300 -0.071 0.000 1.127 67 R CA 1.093 57.135 56.100 -0.097 0.000 0.968 67 R CB -0.138 30.132 30.300 -0.052 0.000 0.861 67 R HN 0.193 nan 8.270 nan 0.000 0.440 68 K N -0.231 120.184 120.400 0.025 0.000 2.002 68 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 68 K C 1.854 178.484 176.600 0.050 0.000 1.048 68 K CA 1.545 57.853 56.287 0.035 0.000 0.930 68 K CB -0.309 32.237 32.500 0.078 0.000 0.714 68 K HN 0.193 nan 8.250 nan 0.000 0.438 69 W N 1.549 122.799 121.300 -0.083 0.000 2.335 69 W HA -0.197 4.463 4.660 -0.000 0.000 0.311 69 W C 1.819 178.156 176.519 -0.303 0.000 1.213 69 W CA 2.069 59.351 57.345 -0.105 0.000 1.274 69 W CB -0.412 29.020 29.460 -0.047 0.000 1.148 69 W HN 0.051 nan 8.180 nan 0.000 0.498 70 A N 0.028 122.466 122.820 -0.636 0.000 2.259 70 A HA 0.376 4.696 4.320 -0.000 0.000 0.208 70 A C 1.592 178.700 177.584 -0.793 0.000 1.201 70 A CA 0.807 51.978 52.037 -1.443 0.000 0.824 70 A CB -1.344 16.999 19.000 -1.095 0.000 0.838 70 A HN 0.956 nan 8.150 nan 0.000 0.485 71 G N -0.321 108.229 108.800 -0.418 0.000 2.356 71 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.296 71 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.296 71 G C -0.033 174.728 174.900 -0.231 0.000 1.022 71 G CA 0.733 45.687 45.100 -0.244 0.000 0.961 71 G HN 0.496 nan 8.290 nan 0.000 0.510 72 L N -0.089 120.978 121.223 -0.260 0.000 2.358 72 L HA 0.808 5.148 4.340 -0.000 0.000 0.268 72 L C 0.743 177.526 176.870 -0.145 0.000 1.032 72 L CA -0.503 54.196 54.840 -0.235 0.000 0.805 72 L CB 2.007 43.838 42.059 -0.380 0.000 1.253 72 L HN 0.400 nan 8.230 nan 0.000 0.452 73 S N -0.079 115.559 115.700 -0.103 0.000 2.548 73 S HA 0.625 5.095 4.470 -0.000 0.000 0.286 73 S C -0.537 174.044 174.600 -0.033 0.000 1.098 73 S CA -0.908 57.259 58.200 -0.056 0.000 0.930 73 S CB 1.433 64.606 63.200 -0.045 0.000 1.070 73 S HN 0.409 nan 8.310 nan 0.000 0.480 74 I N 2.175 122.740 120.570 -0.009 0.000 2.880 74 I HA 0.279 4.449 4.170 -0.000 0.000 0.296 74 I C 1.644 177.767 176.117 0.010 0.000 1.220 74 I CA 1.459 62.767 61.300 0.013 0.000 1.435 74 I CB -0.214 37.795 38.000 0.016 0.000 1.339 74 I HN 1.204 nan 8.210 nan 0.000 0.583 75 G N 3.780 112.593 108.800 0.022 0.000 2.267 75 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.257 75 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.257 75 G C 0.422 175.331 174.900 0.014 0.000 0.998 75 G CA 0.315 45.426 45.100 0.018 0.000 0.620 75 G HN 0.709 nan 8.290 nan 0.000 0.529 76 Q N 1.249 121.051 119.800 0.003 0.000 2.283 76 Q HA 0.305 4.645 4.340 -0.000 0.000 0.301 76 Q C 0.414 176.420 176.000 0.010 0.000 1.063 76 Q CA 0.425 56.224 55.803 -0.007 0.000 0.952 76 Q CB 0.239 28.955 28.738 -0.037 0.000 1.166 76 Q HN 0.583 nan 8.270 nan 0.000 0.381 77 E N 4.048 124.254 120.200 0.010 0.000 2.331 77 E HA 0.366 4.716 4.350 -0.000 0.000 0.272 77 E C -0.584 176.032 176.600 0.026 0.000 1.036 77 E CA -0.370 56.044 56.400 0.024 0.000 0.864 77 E CB 0.582 30.294 29.700 0.020 0.000 1.035 77 E HN 0.565 nan 8.360 nan 0.000 0.408 78 I N -0.251 120.347 120.570 0.048 0.000 2.969 78 I HA 0.522 4.692 4.170 -0.000 0.000 0.307 78 I C -0.837 175.324 176.117 0.073 0.000 1.149 78 I CA -1.056 60.279 61.300 0.058 0.000 1.008 78 I CB 2.110 40.155 38.000 0.075 0.000 1.232 78 I HN 0.421 nan 8.210 nan 0.000 0.435 79 E N 2.712 122.958 120.200 0.077 0.000 2.133 79 E HA 0.579 4.929 4.350 -0.000 0.000 0.274 79 E C -1.659 175.004 176.600 0.106 0.000 0.930 79 E CA -0.680 55.769 56.400 0.081 0.000 0.770 79 E CB 2.144 31.883 29.700 0.063 0.000 1.104 79 E HN 0.535 nan 8.360 nan 0.000 0.403 80 V N 2.850 122.838 119.914 0.124 0.000 2.448 80 V HA 0.743 4.863 4.120 -0.000 0.000 0.295 80 V C -0.328 175.862 176.094 0.160 0.000 1.025 80 V CA -0.627 61.760 62.300 0.145 0.000 0.859 80 V CB 1.352 33.273 31.823 0.163 0.000 0.988 80 V HN 0.757 nan 8.190 nan 0.000 0.431 81 A N 4.528 127.438 122.820 0.149 0.000 2.475 81 A HA 0.823 5.143 4.320 -0.000 0.000 0.301 81 A C -0.839 176.848 177.584 0.171 0.000 1.059 81 A CA -0.710 51.422 52.037 0.159 0.000 0.710 81 A CB 1.281 20.356 19.000 0.125 0.000 1.288 81 A HN 0.788 nan 8.150 nan 0.000 0.408 82 L N 1.613 122.948 121.223 0.186 0.000 2.485 82 L HA 0.119 4.459 4.340 -0.000 0.000 0.275 82 L C -0.591 176.392 176.870 0.189 0.000 1.207 82 L CA 0.343 55.292 54.840 0.183 0.000 0.855 82 L CB 0.326 42.489 42.059 0.172 0.000 1.114 82 L HN 0.790 nan 8.230 nan 0.000 0.485 83 Y N 2.700 123.046 120.300 0.077 0.000 2.364 83 Y HA 0.348 4.898 4.550 -0.000 0.000 0.340 83 Y C -0.092 175.824 175.900 0.027 0.000 0.975 83 Y CA -0.514 57.589 58.100 0.005 0.000 1.089 83 Y CB 1.973 40.408 38.460 -0.041 0.000 1.192 83 Y HN 0.473 nan 8.280 nan 0.000 0.454 84 S N 6.168 121.449 115.700 -0.697 0.000 2.449 84 S HA 0.552 5.022 4.470 -0.000 0.000 0.310 84 S C -1.444 172.792 174.600 -0.608 0.000 1.096 84 S CA -0.457 57.507 58.200 -0.393 0.000 1.095 84 S CB 0.008 63.078 63.200 -0.216 0.000 1.007 84 S HN 0.501 nan 8.310 nan 0.000 0.474 85 F N 3.941 123.784 119.950 -0.179 0.000 2.404 85 F HA 0.329 4.856 4.527 -0.000 0.000 0.358 85 F C 0.739 176.497 175.800 -0.071 0.000 1.120 85 F CA -0.438 57.494 58.000 -0.113 0.000 1.144 85 F CB 1.274 40.239 39.000 -0.060 0.000 1.133 85 F HN 0.691 nan 8.300 nan 0.000 0.495 86 D N 0.619 121.046 120.400 0.045 0.000 2.672 86 D HA 0.123 4.763 4.640 -0.000 0.000 0.287 86 D C -0.480 175.837 176.300 0.028 0.000 1.559 86 D CA -0.323 53.697 54.000 0.034 0.000 0.796 86 D CB -0.120 40.672 40.800 -0.015 0.000 1.181 86 D HN 0.294 nan 8.370 nan 0.000 0.458 87 K N 0.237 120.668 120.400 0.051 0.000 2.427 87 K HA 0.694 5.014 4.320 -0.000 0.000 0.252 87 K C 0.595 177.232 176.600 0.062 0.000 0.931 87 K CA -0.647 55.664 56.287 0.040 0.000 0.793 87 K CB 2.468 34.981 32.500 0.022 0.000 1.211 87 K HN -0.066 nan 8.250 nan 0.000 0.426 88 A N 3.080 125.927 122.820 0.044 0.000 1.927 88 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 88 A C 1.587 179.199 177.584 0.048 0.000 1.185 88 A CA 1.769 53.831 52.037 0.041 0.000 0.639 88 A CB -0.383 18.633 19.000 0.026 0.000 0.820 88 A HN 0.794 nan 8.150 nan 0.000 0.451 89 K N -0.564 119.864 120.400 0.045 0.000 2.281 89 K HA -0.187 4.133 4.320 -0.000 0.000 0.203 89 K C 2.010 178.653 176.600 0.073 0.000 1.046 89 K CA 1.532 57.846 56.287 0.046 0.000 0.938 89 K CB -0.173 32.348 32.500 0.035 0.000 0.737 89 K HN 0.684 nan 8.250 nan 0.000 0.458 90 Q N -0.089 119.779 119.800 0.114 0.000 2.389 90 Q HA 0.006 4.346 4.340 -0.000 0.000 0.204 90 Q C 0.346 176.441 176.000 0.159 0.000 0.944 90 Q CA 0.120 56.043 55.803 0.201 0.000 0.908 90 Q CB 0.174 29.128 28.738 0.360 0.000 1.002 90 Q HN 0.258 nan 8.270 nan 0.000 0.493 91 C N 1.502 120.853 119.300 0.086 0.000 2.593 91 C HA 0.240 4.700 4.460 -0.000 0.000 0.409 91 C C 0.797 175.800 174.990 0.021 0.000 1.304 91 C CA -1.030 58.005 59.018 0.029 0.000 2.007 91 C CB -0.466 27.285 27.740 0.019 0.000 2.614 91 C HN 0.343 nan 8.230 nan 0.000 0.585 92 I N 3.241 123.814 120.570 0.005 0.000 2.533 92 I HA 0.193 4.363 4.170 -0.000 0.000 0.284 92 I C 1.405 177.515 176.117 -0.012 0.000 1.109 92 I CA 0.607 61.906 61.300 -0.001 0.000 1.412 92 I CB 0.729 38.729 38.000 -0.000 0.000 1.396 92 I HN 0.996 nan 8.210 nan 0.000 0.543 93 G N 4.798 113.585 108.800 -0.021 0.000 2.524 93 G HA2 0.060 4.020 3.960 -0.000 0.000 0.210 93 G HA3 0.060 4.020 3.960 -0.000 0.000 0.210 93 G C 0.427 175.298 174.900 -0.049 0.000 1.187 93 G CA 0.543 45.627 45.100 -0.027 0.000 0.825 93 G HN 0.588 nan 8.290 nan 0.000 0.558 94 T N -2.734 111.780 114.554 -0.066 0.000 2.906 94 T HA 0.696 5.046 4.350 -0.000 0.000 0.295 94 T C -0.830 173.788 174.700 -0.136 0.000 1.075 94 T CA -0.706 61.332 62.100 -0.103 0.000 1.005 94 T CB 2.451 71.263 68.868 -0.094 0.000 1.136 94 T HN 0.250 nan 8.240 nan 0.000 0.498 95 M N 1.689 121.163 119.600 -0.209 0.000 2.322 95 M HA 0.459 4.939 4.480 -0.000 0.000 0.285 95 M C -1.791 174.290 176.300 -0.365 0.000 1.119 95 M CA -0.276 54.862 55.300 -0.269 0.000 0.953 95 M CB 2.253 34.664 32.600 -0.315 0.000 1.701 95 M HN 0.789 nan 8.290 nan 0.000 0.479 96 T N 5.804 120.168 114.554 -0.317 0.000 2.767 96 T HA 0.645 4.995 4.350 -0.000 0.000 0.284 96 T C -0.510 173.954 174.700 -0.393 0.000 0.973 96 T CA -0.344 61.553 62.100 -0.338 0.000 0.996 96 T CB 0.660 69.401 68.868 -0.211 0.000 0.927 96 T HN 0.521 nan 8.240 nan 0.000 0.456 97 I N 2.471 122.726 120.570 -0.525 0.000 2.465 97 I HA 0.348 4.518 4.170 -0.000 0.000 0.291 97 I C 0.231 176.203 176.117 -0.241 0.000 1.014 97 I CA -0.869 60.144 61.300 -0.480 0.000 1.093 97 I CB 2.193 39.698 38.000 -0.824 0.000 1.267 97 I HN 0.586 nan 8.210 nan 0.000 0.431 98 E N 7.202 127.326 120.200 -0.127 0.000 2.167 98 E HA 0.463 4.813 4.350 -0.000 0.000 0.284 98 E C -1.371 175.251 176.600 0.038 0.000 1.016 98 E CA -0.432 55.953 56.400 -0.025 0.000 0.817 98 E CB 1.643 31.332 29.700 -0.018 0.000 1.080 98 E HN 0.558 nan 8.360 nan 0.000 0.397 99 I N 3.340 123.965 120.570 0.091 0.000 2.797 99 I HA 0.498 4.668 4.170 -0.000 0.000 0.307 99 I C -1.160 175.018 176.117 0.102 0.000 1.033 99 I CA -0.555 60.812 61.300 0.111 0.000 1.071 99 I CB 1.766 39.812 38.000 0.077 0.000 1.255 99 I HN 0.627 nan 8.210 nan 0.000 0.445 100 D N 3.471 123.959 120.400 0.147 0.000 2.683 100 D HA 0.240 4.880 4.640 -0.000 0.000 0.246 100 D C -1.353 175.063 176.300 0.193 0.000 1.238 100 D CA -0.303 53.795 54.000 0.163 0.000 0.759 100 D CB 1.501 42.408 40.800 0.178 0.000 1.349 100 D HN 0.213 nan 8.370 nan 0.000 0.426 101 F N 1.675 121.741 119.950 0.193 0.000 2.572 101 F HA 0.058 4.585 4.527 -0.000 0.000 0.370 101 F C 1.833 177.618 175.800 -0.024 0.000 1.103 101 F CA -0.321 57.650 58.000 -0.047 0.000 1.286 101 F CB 0.436 39.387 39.000 -0.083 0.000 1.105 101 F HN 0.289 nan 8.300 nan 0.000 0.583 102 L N 1.990 123.248 121.223 0.060 0.000 2.131 102 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 102 L C 0.584 177.499 176.870 0.074 0.000 1.092 102 L CA 1.812 56.701 54.840 0.081 0.000 0.759 102 L CB -0.447 41.645 42.059 0.056 0.000 0.903 102 L HN 0.586 nan 8.230 nan 0.000 0.435 103 Q N -0.857 118.977 119.800 0.058 0.000 2.312 103 Q HA 0.190 4.530 4.340 -0.000 0.000 0.263 103 Q C 0.548 176.564 176.000 0.027 0.000 0.995 103 Q CA -0.498 55.325 55.803 0.033 0.000 0.853 103 Q CB 1.733 30.471 28.738 -0.000 0.000 1.300 103 Q HN 0.060 nan 8.270 nan 0.000 0.448 104 K N 1.428 121.837 120.400 0.016 0.000 2.148 104 K HA -0.138 4.182 4.320 -0.000 0.000 0.204 104 K C 1.040 177.608 176.600 -0.053 0.000 1.050 104 K CA 1.153 57.436 56.287 -0.006 0.000 0.942 104 K CB 0.180 32.682 32.500 0.004 0.000 0.724 104 K HN 0.437 nan 8.250 nan 0.000 0.446 105 K N 1.313 121.686 120.400 -0.045 0.000 1.980 105 K HA -0.187 4.133 4.320 -0.000 0.000 0.229 105 K C 0.936 177.471 176.600 -0.108 0.000 1.026 105 K CA 1.157 57.408 56.287 -0.060 0.000 1.055 105 K CB -0.613 31.863 32.500 -0.040 0.000 0.741 105 K HN 0.023 nan 8.250 nan 0.000 0.448 106 N N 1.078 119.713 118.700 -0.109 0.000 2.411 106 N HA -0.080 4.660 4.740 -0.000 0.000 0.261 106 N C -0.258 175.026 175.510 -0.376 0.000 1.248 106 N CA 0.576 53.528 53.050 -0.163 0.000 0.885 106 N CB 0.278 38.710 38.487 -0.092 0.000 1.062 106 N HN 0.447 nan 8.380 nan 0.000 0.471 107 I N 2.169 122.415 120.570 -0.539 0.000 3.439 107 I HA 0.001 4.171 4.170 -0.000 0.000 0.321 107 I C -0.484 175.170 176.117 -0.772 0.000 1.435 107 I CA -0.377 60.300 61.300 -1.037 0.000 0.914 107 I CB -0.292 37.388 38.000 -0.534 0.000 1.807 107 I HN 0.669 nan 8.210 nan 0.000 0.681 108 D N 0.864 121.009 120.400 -0.424 0.000 2.405 108 D HA -0.108 4.532 4.640 -0.000 0.000 0.232 108 D C 0.265 176.546 176.300 -0.033 0.000 1.240 108 D CA 0.258 54.178 54.000 -0.133 0.000 0.881 108 D CB 0.903 41.710 40.800 0.012 0.000 1.222 108 D HN 0.161 nan 8.370 nan 0.000 0.482 109 S N 0.123 115.814 115.700 -0.014 0.000 2.582 109 S HA 0.068 4.538 4.470 -0.000 0.000 0.234 109 S C -0.002 174.558 174.600 -0.067 0.000 0.961 109 S CA -0.636 57.563 58.200 -0.002 0.000 0.953 109 S CB -0.400 62.792 63.200 -0.013 0.000 0.800 109 S HN 0.412 nan 8.310 nan 0.000 0.471 110 N N 3.407 122.043 118.700 -0.106 0.000 2.371 110 N HA 0.196 4.936 4.740 -0.000 0.000 0.243 110 N C -2.539 172.690 175.510 -0.468 0.000 1.287 110 N CA -0.954 51.977 53.050 -0.198 0.000 0.911 110 N CB 0.029 38.458 38.487 -0.095 0.000 1.142 110 N HN 0.139 nan 8.380 nan 0.000 0.451 111 P HA 0.124 nan 4.420 nan 0.000 0.279 111 P C -1.359 175.803 177.300 -0.230 0.000 1.239 111 P CA 0.119 63.060 63.100 -0.265 0.000 0.789 111 P CB 0.308 31.957 31.700 -0.086 0.000 0.933 112 Y N 0.539 120.861 120.300 0.036 0.000 2.332 112 Y HA 0.163 4.713 4.550 -0.000 0.000 0.326 112 Y C 0.655 176.519 175.900 -0.060 0.000 0.978 112 Y CA -1.090 57.015 58.100 0.008 0.000 1.205 112 Y CB 1.556 39.959 38.460 -0.095 0.000 1.131 112 Y HN 0.280 nan 8.280 nan 0.000 0.462 113 D N 2.803 123.293 120.400 0.150 0.000 2.342 113 D HA -0.033 4.607 4.640 -0.000 0.000 0.260 113 D C 1.338 177.592 176.300 -0.077 0.000 1.278 113 D CA 0.314 54.341 54.000 0.046 0.000 0.910 113 D CB 1.085 41.934 40.800 0.082 0.000 1.079 113 D HN 0.743 nan 8.370 nan 0.000 0.496 114 T N 0.368 114.856 114.554 -0.110 0.000 2.996 114 T HA -0.165 4.185 4.350 -0.000 0.000 0.271 114 T C 1.040 175.694 174.700 -0.076 0.000 1.126 114 T CA 0.853 62.840 62.100 -0.188 0.000 1.103 114 T CB 0.113 68.961 68.868 -0.034 0.000 0.870 114 T HN 0.308 nan 8.240 nan 0.000 0.528 115 D N 0.958 121.342 120.400 -0.028 0.000 2.183 115 D HA 0.039 4.679 4.640 -0.000 0.000 0.205 115 D C 2.067 178.380 176.300 0.020 0.000 0.962 115 D CA 0.832 54.840 54.000 0.012 0.000 0.849 115 D CB -0.065 40.749 40.800 0.023 0.000 0.978 115 D HN 0.316 nan 8.370 nan 0.000 0.488 116 K N 0.747 121.160 120.400 0.021 0.000 2.062 116 K HA 0.043 4.363 4.320 -0.000 0.000 0.205 116 K C 2.192 178.806 176.600 0.023 0.000 1.051 116 K CA 0.769 57.116 56.287 0.100 0.000 0.941 116 K CB -0.136 32.510 32.500 0.244 0.000 0.719 116 K HN 0.035 nan 8.250 nan 0.000 0.440 117 M N -0.531 118.864 119.600 -0.342 0.000 2.117 117 M HA -0.113 4.367 4.480 -0.000 0.000 0.262 117 M C 2.202 178.480 176.300 -0.036 0.000 1.065 117 M CA 1.710 56.634 55.300 -0.626 0.000 1.114 117 M CB -0.365 31.511 32.600 -1.208 0.000 1.361 117 M HN 0.201 nan 8.290 nan 0.000 0.408 118 A N 0.606 123.473 122.820 0.079 0.000 1.902 118 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 118 A C 2.407 180.097 177.584 0.176 0.000 1.181 118 A CA 1.993 54.156 52.037 0.211 0.000 0.623 118 A CB -0.933 18.149 19.000 0.137 0.000 0.818 118 A HN 0.495 nan 8.150 nan 0.000 0.443 119 A N -0.608 122.290 122.820 0.129 0.000 1.902 119 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 119 A C 2.038 179.713 177.584 0.152 0.000 1.181 119 A CA 1.781 53.891 52.037 0.122 0.000 0.623 119 A CB -0.516 18.542 19.000 0.097 0.000 0.818 119 A HN 0.641 nan 8.150 nan 0.000 0.443 120 E N -1.513 118.810 120.200 0.204 0.000 2.106 120 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 120 E C 1.705 178.429 176.600 0.207 0.000 0.984 120 E CA 0.914 57.450 56.400 0.226 0.000 0.806 120 E CB -0.202 29.711 29.700 0.356 0.000 0.750 120 E HN 0.621 nan 8.360 nan 0.000 0.458 121 F N 1.222 121.236 119.950 0.106 0.000 2.069 121 F HA -0.257 4.270 4.527 0.000 0.000 0.298 121 F C 1.952 177.765 175.800 0.022 0.000 1.113 121 F CA 1.318 59.297 58.000 -0.036 0.000 1.214 121 F CB -0.080 38.831 39.000 -0.149 0.000 0.978 121 F HN 0.037 nan 8.300 nan 0.000 0.474 122 I N 0.446 121.175 120.570 0.266 0.000 2.264 122 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 122 I C 2.384 178.523 176.117 0.037 0.000 1.111 122 I CA 1.275 62.672 61.300 0.163 0.000 1.382 122 I CB -1.477 36.610 38.000 0.146 0.000 1.060 122 I HN 0.358 nan 8.210 nan 0.000 0.418 123 Q N 0.682 120.489 119.800 0.013 0.000 1.993 123 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 123 Q C 2.232 178.170 176.000 -0.104 0.000 0.984 123 Q CA 2.018 57.808 55.803 -0.022 0.000 0.837 123 Q CB -0.261 28.479 28.738 0.002 0.000 0.902 123 Q HN 0.718 nan 8.270 nan 0.000 0.423 124 Q N -1.224 118.425 119.800 -0.253 0.000 2.297 124 Q HA -0.042 4.298 4.340 -0.000 0.000 0.204 124 Q C 1.214 176.951 176.000 -0.438 0.000 0.962 124 Q CA 0.969 56.528 55.803 -0.407 0.000 0.879 124 Q CB -0.133 28.251 28.738 -0.590 0.000 0.947 124 Q HN 0.320 nan 8.270 nan 0.000 0.462 125 F N 0.931 120.795 119.950 -0.142 0.000 2.641 125 F HA 0.229 4.756 4.527 -0.000 0.000 0.302 125 F C 0.442 176.229 175.800 -0.022 0.000 1.098 125 F CA -1.158 56.773 58.000 -0.115 0.000 1.318 125 F CB 0.265 39.091 39.000 -0.290 0.000 1.035 125 F HN 0.044 nan 8.300 nan 0.000 0.551 126 N N 1.697 120.459 118.700 0.103 0.000 2.412 126 N HA -0.102 4.638 4.740 -0.000 0.000 0.254 126 N C 0.150 175.707 175.510 0.078 0.000 1.232 126 N CA 0.884 53.985 53.050 0.084 0.000 0.880 126 N CB -0.161 38.352 38.487 0.044 0.000 1.076 126 N HN 0.332 nan 8.380 nan 0.000 0.458 127 N N -0.397 118.336 118.700 0.055 0.000 2.782 127 N HA -0.230 4.510 4.740 -0.000 0.000 0.251 127 N C -1.275 174.282 175.510 0.078 0.000 1.101 127 N CA 0.482 53.556 53.050 0.040 0.000 0.764 127 N CB -0.711 37.813 38.487 0.061 0.000 1.122 127 N HN 0.695 nan 8.380 nan 0.000 0.561 128 Q N -0.092 119.728 119.800 0.033 0.000 2.301 128 Q HA 0.748 5.088 4.340 -0.000 0.000 0.267 128 Q C -0.576 175.258 176.000 -0.276 0.000 1.035 128 Q CA -0.648 55.121 55.803 -0.056 0.000 0.856 128 Q CB 1.972 30.648 28.738 -0.103 0.000 1.337 128 Q HN 0.256 nan 8.270 nan 0.000 0.450 129 A N 1.877 124.479 122.820 -0.363 0.000 2.309 129 A HA 0.701 5.021 4.320 -0.000 0.000 0.298 129 A C -1.159 176.066 177.584 -0.599 0.000 1.165 129 A CA -0.139 51.686 52.037 -0.353 0.000 0.821 129 A CB 0.169 19.145 19.000 -0.039 0.000 1.102 129 A HN 0.576 nan 8.150 nan 0.000 0.500 130 F N 0.598 120.482 119.950 -0.109 0.000 2.576 130 F HA 0.589 5.116 4.527 -0.000 0.000 0.313 130 F C 0.526 176.260 175.800 -0.111 0.000 1.078 130 F CA -0.190 57.712 58.000 -0.163 0.000 0.921 130 F CB 2.797 41.699 39.000 -0.163 0.000 1.232 130 F HN 0.482 nan 8.300 nan 0.000 0.459 131 S N 0.798 116.521 115.700 0.038 0.000 2.542 131 S HA 0.525 4.995 4.470 -0.000 0.000 0.293 131 S C -0.935 173.681 174.600 0.028 0.000 1.089 131 S CA -0.828 57.414 58.200 0.070 0.000 0.961 131 S CB 2.120 65.458 63.200 0.230 0.000 1.062 131 S HN 0.317 nan 8.310 nan 0.000 0.483 132 V N 2.570 122.515 119.914 0.052 0.000 2.557 132 V HA 0.330 4.450 4.120 -0.000 0.000 0.301 132 V C 1.505 177.649 176.094 0.083 0.000 1.026 132 V CA 1.756 64.071 62.300 0.025 0.000 1.137 132 V CB -0.079 31.760 31.823 0.026 0.000 0.917 132 V HN 1.342 nan 8.190 nan 0.000 0.484 133 G N 3.246 112.057 108.800 0.018 0.000 2.217 133 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.246 133 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.246 133 G C 0.313 175.154 174.900 -0.098 0.000 0.990 133 G CA 0.331 45.475 45.100 0.075 0.000 0.627 133 G HN 0.739 nan 8.290 nan 0.000 0.522 134 Q N 0.595 120.138 119.800 -0.428 0.000 2.337 134 Q HA 0.402 4.742 4.340 -0.000 0.000 0.270 134 Q C -0.169 175.503 176.000 -0.547 0.000 1.002 134 Q CA 0.138 55.263 55.803 -1.130 0.000 0.888 134 Q CB 0.342 28.369 28.738 -1.185 0.000 1.222 134 Q HN 0.298 nan 8.270 nan 0.000 0.400 135 Q N 3.587 123.108 119.800 -0.465 0.000 2.307 135 Q HA 0.473 4.813 4.340 -0.000 0.000 0.262 135 Q C -0.979 174.967 176.000 -0.090 0.000 0.961 135 Q CA -0.261 55.448 55.803 -0.156 0.000 0.882 135 Q CB 1.293 30.013 28.738 -0.030 0.000 1.264 135 Q HN 0.588 nan 8.270 nan 0.000 0.446 136 L N 0.411 121.628 121.223 -0.011 0.000 2.283 136 L HA 0.737 5.077 4.340 -0.000 0.000 0.259 136 L C -0.334 176.633 176.870 0.161 0.000 1.027 136 L CA -1.345 53.534 54.840 0.065 0.000 0.828 136 L CB 1.627 43.716 42.059 0.050 0.000 1.380 136 L HN 0.096 nan 8.230 nan 0.000 0.425 137 V N 0.985 121.033 119.914 0.224 0.000 2.435 137 V HA 0.419 4.539 4.120 -0.000 0.000 0.290 137 V C -0.967 175.405 176.094 0.464 0.000 1.030 137 V CA -0.312 62.158 62.300 0.284 0.000 0.881 137 V CB 1.571 33.526 31.823 0.220 0.000 0.983 137 V HN 0.531 nan 8.190 nan 0.000 0.445 138 F N 3.561 123.691 119.950 0.299 0.000 2.507 138 F HA 0.558 5.085 4.527 -0.000 0.000 0.328 138 F C 0.223 176.241 175.800 0.363 0.000 1.136 138 F CA -0.389 57.831 58.000 0.367 0.000 0.930 138 F CB 1.797 41.022 39.000 0.374 0.000 1.166 138 F HN 0.484 nan 8.300 nan 0.000 0.436 139 S N 6.969 122.678 115.700 0.016 0.000 2.430 139 S HA 0.498 4.968 4.470 -0.000 0.000 0.289 139 S C -1.271 173.109 174.600 -0.367 0.000 1.143 139 S CA -0.273 57.868 58.200 -0.098 0.000 1.067 139 S CB 0.252 63.449 63.200 -0.005 0.000 0.964 139 S HN 0.541 nan 8.310 nan 0.000 0.485 140 F N 4.926 124.638 119.950 -0.397 0.000 2.573 140 F HA 0.428 4.955 4.527 -0.000 0.000 0.316 140 F C 0.058 175.779 175.800 -0.132 0.000 1.148 140 F CA -0.756 56.977 58.000 -0.445 0.000 0.940 140 F CB 0.970 39.480 39.000 -0.817 0.000 1.214 140 F HN 0.740 nan 8.300 nan 0.000 0.448 141 N N 3.710 121.959 118.700 -0.751 0.000 2.721 141 N HA -0.270 4.470 4.740 -0.000 0.000 0.249 141 N C -0.197 175.192 175.510 -0.202 0.000 1.072 141 N CA 1.485 54.223 53.050 -0.521 0.000 0.710 141 N CB -1.129 36.999 38.487 -0.598 0.000 0.993 141 N HN 0.809 nan 8.380 nan 0.000 0.547 142 D N -2.719 117.593 120.400 -0.147 0.000 3.041 142 D HA -0.201 4.439 4.640 -0.000 0.000 0.220 142 D C -0.898 175.373 176.300 -0.048 0.000 1.157 142 D CA 1.395 55.349 54.000 -0.076 0.000 0.876 142 D CB -0.381 40.381 40.800 -0.064 0.000 1.107 142 D HN 0.504 nan 8.370 nan 0.000 0.422 143 K N -0.344 120.036 120.400 -0.033 0.000 2.422 143 K HA 0.654 4.974 4.320 -0.000 0.000 0.251 143 K C -0.522 175.972 176.600 -0.177 0.000 0.933 143 K CA -0.525 55.699 56.287 -0.106 0.000 0.798 143 K CB 1.655 34.083 32.500 -0.120 0.000 1.238 143 K HN 0.053 nan 8.250 nan 0.000 0.428 144 L N 3.763 124.813 121.223 -0.289 0.000 2.289 144 L HA 0.554 4.894 4.340 -0.000 0.000 0.285 144 L C -0.837 175.796 176.870 -0.395 0.000 1.049 144 L CA -0.613 54.126 54.840 -0.170 0.000 0.804 144 L CB 0.382 42.414 42.059 -0.046 0.000 1.195 144 L HN 0.436 nan 8.230 nan 0.000 0.428 145 F N 0.238 120.221 119.950 0.055 0.000 2.561 145 F HA 0.650 5.177 4.527 -0.000 0.000 0.321 145 F C 0.753 176.638 175.800 0.141 0.000 1.065 145 F CA -0.835 57.202 58.000 0.061 0.000 0.934 145 F CB 1.843 40.839 39.000 -0.006 0.000 1.215 145 F HN 0.354 nan 8.300 nan 0.000 0.471 146 G N 2.154 111.126 108.800 0.287 0.000 2.348 146 G HA2 0.670 4.630 3.960 -0.000 0.000 0.312 146 G HA3 0.670 4.630 3.960 -0.000 0.000 0.312 146 G C -1.338 173.682 174.900 0.199 0.000 1.126 146 G CA -0.571 44.656 45.100 0.212 0.000 0.865 146 G HN 0.538 nan 8.290 nan 0.000 0.474 147 L N 1.641 122.956 121.223 0.154 0.000 2.362 147 L HA 0.591 4.931 4.340 -0.000 0.000 0.271 147 L C -0.948 175.919 176.870 -0.006 0.000 1.002 147 L CA -1.106 53.781 54.840 0.079 0.000 0.818 147 L CB 2.299 44.398 42.059 0.067 0.000 1.298 147 L HN 0.379 nan 8.230 nan 0.000 0.420 148 L N 3.044 124.236 121.223 -0.051 0.000 2.372 148 L HA 0.492 4.832 4.340 -0.000 0.000 0.274 148 L C -0.678 176.106 176.870 -0.143 0.000 0.988 148 L CA -0.341 54.450 54.840 -0.082 0.000 0.833 148 L CB 1.921 43.959 42.059 -0.034 0.000 1.236 148 L HN 0.268 nan 8.230 nan 0.000 0.410 149 V N 6.682 126.489 119.914 -0.179 0.000 2.421 149 V HA 0.163 4.282 4.120 -0.000 0.000 0.271 149 V C 1.149 177.158 176.094 -0.141 0.000 1.031 149 V CA 0.054 62.229 62.300 -0.208 0.000 1.032 149 V CB 0.279 31.982 31.823 -0.199 0.000 1.009 149 V HN 0.846 nan 8.190 nan 0.000 0.477 150 K N 2.566 122.875 120.400 -0.151 0.000 2.099 150 K HA 0.121 4.441 4.320 -0.000 0.000 0.203 150 K C 0.298 176.845 176.600 -0.088 0.000 1.047 150 K CA 0.711 56.938 56.287 -0.100 0.000 0.963 150 K CB 0.272 32.712 32.500 -0.100 0.000 0.759 150 K HN 0.768 nan 8.250 nan 0.000 0.451 151 D N -0.893 119.436 120.400 -0.119 0.000 2.661 151 D HA 0.436 5.076 4.640 -0.000 0.000 0.228 151 D C -1.649 174.584 176.300 -0.112 0.000 1.210 151 D CA -0.610 53.333 54.000 -0.096 0.000 0.826 151 D CB 1.600 42.347 40.800 -0.087 0.000 1.542 151 D HN -0.097 nan 8.370 nan 0.000 0.447 152 I N 1.557 122.081 120.570 -0.076 0.000 2.607 152 I HA 0.354 4.524 4.170 -0.000 0.000 0.290 152 I C -0.805 175.285 176.117 -0.044 0.000 1.129 152 I CA -0.645 60.614 61.300 -0.068 0.000 1.042 152 I CB 2.207 40.184 38.000 -0.038 0.000 1.242 152 I HN 0.273 nan 8.210 nan 0.000 0.421 153 E N 3.856 124.029 120.200 -0.046 0.000 2.293 153 E HA 0.727 5.077 4.350 -0.000 0.000 0.270 153 E C -0.880 175.709 176.600 -0.020 0.000 0.879 153 E CA -0.870 55.512 56.400 -0.030 0.000 0.756 153 E CB 2.858 32.535 29.700 -0.038 0.000 1.208 153 E HN 0.666 nan 8.360 nan 0.000 0.428 154 A N 2.754 125.571 122.820 -0.006 0.000 2.257 154 A HA 0.532 4.852 4.320 -0.000 0.000 0.289 154 A C -0.070 177.512 177.584 -0.004 0.000 1.095 154 A CA -0.521 51.518 52.037 0.003 0.000 0.836 154 A CB 0.451 19.460 19.000 0.015 0.000 1.111 154 A HN 0.510 nan 8.150 nan 0.000 0.497 155 M N 1.184 120.784 119.600 0.000 0.000 2.235 155 M HA 0.206 4.686 4.480 -0.000 0.000 0.351 155 M C -0.657 175.642 176.300 -0.001 0.000 1.178 155 M CA -0.234 55.065 55.300 -0.003 0.000 1.143 155 M CB 0.513 33.113 32.600 -0.001 0.000 1.530 155 M HN 0.752 nan 8.290 nan 0.000 0.461 156 D N 4.476 124.874 120.400 -0.003 0.000 2.392 156 D HA 0.479 5.119 4.640 -0.000 0.000 0.228 156 D C -1.729 174.570 176.300 -0.002 0.000 1.074 156 D CA -1.029 52.969 54.000 -0.002 0.000 0.838 156 D CB 0.827 41.624 40.800 -0.005 0.000 1.067 156 D HN 0.417 nan 8.370 nan 0.000 0.511 171 K N 2.730 123.124 120.400 -0.011 0.000 2.368 171 K HA 0.364 4.684 4.320 -0.000 0.000 0.282 171 K C 0.014 176.611 176.600 -0.005 0.000 1.035 171 K CA 0.298 56.578 56.287 -0.013 0.000 0.973 171 K CB 0.276 32.767 32.500 -0.015 0.000 0.957 171 K HN 0.389 nan 8.250 nan 0.000 0.474 172 I N -2.095 118.474 120.570 -0.001 0.000 2.828 172 I HA 0.272 4.442 4.170 -0.000 0.000 0.302 172 I C 0.980 177.105 176.117 0.012 0.000 1.101 172 I CA -0.840 60.467 61.300 0.011 0.000 1.031 172 I CB 2.272 40.290 38.000 0.029 0.000 1.231 172 I HN 0.558 nan 8.210 nan 0.000 0.427 173 E N 2.438 122.647 120.200 0.014 0.000 2.086 173 E HA 0.036 4.386 4.350 -0.000 0.000 0.190 173 E C -0.242 176.380 176.600 0.038 0.000 0.975 173 E CA 0.904 57.313 56.400 0.015 0.000 0.813 173 E CB 0.882 30.577 29.700 -0.008 0.000 0.768 173 E HN 0.527 nan 8.360 nan 0.000 0.457 174 V N -0.421 119.523 119.914 0.050 0.000 2.925 174 V HA 0.732 4.852 4.120 -0.000 0.000 0.311 174 V C -0.633 175.559 176.094 0.163 0.000 1.104 174 V CA 0.085 62.438 62.300 0.089 0.000 0.954 174 V CB 1.859 33.708 31.823 0.043 0.000 1.022 174 V HN 0.251 nan 8.190 nan 0.000 0.427 175 G N 3.775 112.687 108.800 0.187 0.000 2.660 175 G HA2 0.548 4.508 3.960 -0.000 0.000 0.290 175 G HA3 0.548 4.508 3.960 -0.000 0.000 0.290 175 G C -2.124 172.768 174.900 -0.014 0.000 1.432 175 G CA -0.734 44.474 45.100 0.181 0.000 0.807 175 G HN 0.821 nan 8.290 nan 0.000 0.485 176 L N 1.334 122.418 121.223 -0.232 0.000 2.295 176 L HA 0.516 4.856 4.340 -0.000 0.000 0.285 176 L C 0.032 176.822 176.870 -0.134 0.000 1.035 176 L CA -0.787 53.772 54.840 -0.468 0.000 0.806 176 L CB 1.528 43.113 42.059 -0.791 0.000 1.214 176 L HN 0.254 nan 8.230 nan 0.000 0.426 177 V N 5.492 125.400 119.914 -0.010 0.000 2.555 177 V HA 0.191 4.311 4.120 -0.000 0.000 0.286 177 V C 0.370 176.481 176.094 0.029 0.000 1.044 177 V CA -0.200 62.150 62.300 0.084 0.000 1.026 177 V CB 1.382 33.341 31.823 0.227 0.000 0.981 177 V HN 0.614 nan 8.190 nan 0.000 0.480 178 V N 2.166 122.097 119.914 0.028 0.000 3.155 178 V HA 0.815 4.935 4.120 -0.000 0.000 0.313 178 V C 1.236 177.350 176.094 0.033 0.000 1.162 178 V CA 0.005 62.317 62.300 0.020 0.000 1.048 178 V CB 1.164 32.989 31.823 0.004 0.000 1.092 178 V HN 0.718 nan 8.190 nan 0.000 0.447 179 G N 1.520 110.336 108.800 0.028 0.000 2.507 179 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.221 179 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.221 179 G C 0.754 175.670 174.900 0.027 0.000 1.119 179 G CA 1.401 46.519 45.100 0.029 0.000 0.751 179 G HN 1.090 nan 8.290 nan 0.000 0.574 180 N N -0.197 118.514 118.700 0.018 0.000 2.235 180 N HA 0.144 4.884 4.740 -0.000 0.000 0.209 180 N C 0.153 175.666 175.510 0.004 0.000 1.122 180 N CA -0.278 52.778 53.050 0.011 0.000 0.845 180 N CB 0.091 38.582 38.487 0.007 0.000 1.004 180 N HN -0.002 nan 8.380 nan 0.000 0.499 181 S N 0.867 116.573 115.700 0.010 0.000 2.549 181 S HA 0.077 4.547 4.470 -0.000 0.000 0.283 181 S C 0.085 174.669 174.600 -0.028 0.000 1.320 181 S CA -0.303 57.892 58.200 -0.007 0.000 1.058 181 S CB 0.674 63.881 63.200 0.011 0.000 0.882 181 S HN 0.318 nan 8.310 nan 0.000 0.498 182 Q N 1.758 121.519 119.800 -0.064 0.000 2.278 182 Q HA 0.478 4.818 4.340 -0.000 0.000 0.257 182 Q C -1.068 174.822 176.000 -0.184 0.000 0.928 182 Q CA -0.522 55.225 55.803 -0.094 0.000 0.932 182 Q CB 1.468 30.159 28.738 -0.079 0.000 1.221 182 Q HN 0.397 nan 8.270 nan 0.000 0.434 183 V N 1.813 121.583 119.914 -0.241 0.000 2.417 183 V HA 0.686 4.806 4.120 -0.000 0.000 0.291 183 V C -0.530 175.292 176.094 -0.453 0.000 1.024 183 V CA -0.688 61.323 62.300 -0.481 0.000 0.861 183 V CB 1.510 32.894 31.823 -0.732 0.000 0.985 183 V HN 0.821 nan 8.190 nan 0.000 0.436 184 A N 5.072 127.586 122.820 -0.511 0.000 2.331 184 A HA 0.905 5.225 4.320 -0.000 0.000 0.320 184 A C -1.030 176.264 177.584 -0.483 0.000 1.138 184 A CA -0.343 51.492 52.037 -0.337 0.000 0.790 184 A CB 0.645 19.519 19.000 -0.208 0.000 1.206 184 A HN 0.591 nan 8.150 nan 0.000 0.470 185 F N 0.672 120.493 119.950 -0.214 0.000 2.450 185 F HA 0.626 5.153 4.527 -0.000 0.000 0.328 185 F C 0.713 176.430 175.800 -0.138 0.000 1.068 185 F CA -0.085 57.789 58.000 -0.209 0.000 1.007 185 F CB 1.864 40.725 39.000 -0.231 0.000 1.251 185 F HN 0.695 nan 8.300 nan 0.000 0.492 186 E N 0.133 120.388 120.200 0.092 0.000 2.406 186 E HA 0.279 4.629 4.350 -0.000 0.000 0.297 186 E C -1.759 174.871 176.600 0.050 0.000 0.917 186 E CA -1.290 55.135 56.400 0.042 0.000 0.795 186 E CB 1.279 30.977 29.700 -0.004 0.000 1.285 186 E HN 0.597 nan 8.360 nan 0.000 0.400 187 K N 1.721 122.153 120.400 0.053 0.000 2.336 187 K HA 0.484 4.804 4.320 -0.000 0.000 0.262 187 K C 0.087 176.724 176.600 0.061 0.000 0.992 187 K CA -0.203 56.123 56.287 0.065 0.000 0.927 187 K CB 0.538 33.087 32.500 0.080 0.000 0.956 187 K HN 0.488 nan 8.250 nan 0.000 0.495 188 A N 1.923 124.789 122.820 0.076 0.000 2.332 188 A HA 0.091 4.411 4.320 -0.000 0.000 0.258 188 A C -0.333 177.292 177.584 0.068 0.000 1.087 188 A CA -0.576 51.502 52.037 0.068 0.000 0.802 188 A CB -0.007 19.041 19.000 0.081 0.000 1.042 188 A HN 0.811 nan 8.150 nan 0.000 0.489 189 E N 1.447 121.679 120.200 0.053 0.000 2.452 189 E HA -0.011 4.339 4.350 -0.000 0.000 0.261 189 E C -0.168 176.467 176.600 0.059 0.000 0.987 189 E CA 0.378 56.807 56.400 0.049 0.000 0.926 189 E CB 0.077 29.799 29.700 0.038 0.000 0.934 189 E HN 0.638 nan 8.360 nan 0.000 0.452 190 N N 0.451 119.185 118.700 0.057 0.000 2.878 190 N HA -0.182 4.558 4.740 -0.000 0.000 0.247 190 N C -0.427 175.133 175.510 0.084 0.000 1.021 190 N CA 1.082 54.168 53.050 0.060 0.000 0.873 190 N CB -1.281 37.237 38.487 0.052 0.000 1.128 190 N HN 0.399 nan 8.380 nan 0.000 0.571 191 S N 0.404 116.167 115.700 0.105 0.000 2.545 191 S HA 0.377 4.847 4.470 -0.000 0.000 0.275 191 S C 1.111 175.814 174.600 0.172 0.000 1.299 191 S CA 0.181 58.478 58.200 0.161 0.000 1.048 191 S CB 0.774 64.078 63.200 0.173 0.000 0.938 191 S HN 0.307 nan 8.310 nan 0.000 0.496 192 S N 5.016 120.853 115.700 0.228 0.000 2.677 192 S HA 0.283 4.753 4.470 -0.000 0.000 0.246 192 S C 0.191 174.986 174.600 0.325 0.000 1.005 192 S CA -0.516 57.804 58.200 0.201 0.000 1.062 192 S CB -0.663 62.607 63.200 0.117 0.000 0.778 192 S HN 0.672 nan 8.310 nan 0.000 0.461 193 L N 2.746 124.173 121.223 0.340 0.000 2.385 193 L HA 0.259 4.599 4.340 -0.000 0.000 0.281 193 L C 0.491 177.453 176.870 0.152 0.000 1.106 193 L CA -0.418 54.608 54.840 0.311 0.000 0.856 193 L CB 0.188 42.360 42.059 0.188 0.000 1.186 193 L HN 0.262 nan 8.230 nan 0.000 0.453 194 N N 4.934 123.676 118.700 0.070 0.000 2.895 194 N HA 0.199 4.939 4.740 -0.000 0.000 0.277 194 N C -0.491 174.995 175.510 -0.040 0.000 1.185 194 N CA -0.164 52.869 53.050 -0.029 0.000 1.106 194 N CB 0.060 38.480 38.487 -0.111 0.000 1.422 194 N HN 0.432 nan 8.380 nan 0.000 0.521 195 L N 2.862 124.099 121.223 0.022 0.000 2.436 195 L HA 0.416 4.756 4.340 -0.000 0.000 0.265 195 L C 0.767 177.641 176.870 0.006 0.000 1.168 195 L CA -0.423 54.431 54.840 0.022 0.000 0.815 195 L CB 0.405 42.472 42.059 0.015 0.000 1.109 195 L HN 0.403 nan 8.230 nan 0.000 0.462 196 I N -1.660 118.914 120.570 0.006 0.000 3.493 196 I HA 0.932 5.102 4.170 -0.000 0.000 0.315 196 I C 0.145 176.265 176.117 0.005 0.000 1.202 196 I CA -0.801 60.502 61.300 0.006 0.000 0.943 196 I CB 1.705 39.710 38.000 0.008 0.000 1.349 196 I HN 0.677 nan 8.210 nan 0.000 0.480 197 G N 1.422 110.227 108.800 0.008 0.000 2.796 197 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.571 197 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.571 197 G C -0.337 174.567 174.900 0.008 0.000 1.370 197 G CA 0.009 45.114 45.100 0.009 0.000 0.856 197 G HN 0.891 nan 8.290 nan 0.000 0.538 198 K N 0.235 120.639 120.400 0.008 0.000 2.446 198 K HA 0.444 4.764 4.320 -0.000 0.000 0.203 198 K C 1.178 177.781 176.600 0.003 0.000 1.027 198 K CA 0.590 56.880 56.287 0.004 0.000 1.166 198 K CB 0.685 33.186 32.500 0.002 0.000 0.869 198 K HN 0.857 nan 8.250 nan 0.000 0.504 199 A N 1.797 124.626 122.820 0.015 0.000 3.264 199 A HA 0.218 4.538 4.320 -0.000 0.000 0.299 199 A C -0.409 177.202 177.584 0.045 0.000 1.272 199 A CA -0.339 51.714 52.037 0.026 0.000 1.030 199 A CB -0.055 18.982 19.000 0.062 0.000 1.102 199 A HN 0.075 nan 8.150 nan 0.000 0.615 200 K N -0.270 120.136 120.400 0.011 0.000 2.352 200 K HA 0.577 4.897 4.320 -0.000 0.000 0.240 200 K C -0.029 176.555 176.600 -0.028 0.000 1.017 200 K CA -0.770 55.522 56.287 0.008 0.000 0.851 200 K CB 1.338 33.846 32.500 0.013 0.000 1.261 200 K HN 0.266 nan 8.250 nan 0.000 0.451 201 T N 0.000 114.533 114.554 -0.035 0.000 3.816 201 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 201 T CA 0.000 62.070 62.100 -0.051 0.000 1.349 201 T CB 0.000 68.839 68.868 -0.048 0.000 0.612 201 T HN 0.000 nan 8.240 nan 0.000 0.658