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 1wx1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDPEVFAQAR LRMDQLTKPP RALGYLEEVA LRLAALQGRV KPELGRGAVV DATA SEQUENCE VAAADHGVVA EGVSAYPQEV TRQMVLNFLR GGAAINQFAL AADCAVYVLD DATA SEQUENCE VGVVGELPDH PGLLKRKVRP GTANLAQGPA MTPEEAERAL LAGREAARRA DATA SEQUENCE IAEGATLLAA GDMGIGNTTA AAALTAALLG LPPEAVVGXX XXXGEEGLRR DATA SEQUENCE KRQAVARALA RLHPGMGPLE VAAEVGGLEL VAIAGIYLEG YEAGLPLVLD DATA SEQUENCE GFPVTAGALL AWKMAPGLRD HLFAGHLSRE PGHRHQLEAL GLRPLLDLDL DATA SEQUENCE ALGEGTGAVL AMPLLRAAAR ILHMATFQEA GVSRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.334 176.300 0.056 0.000 1.140 1 M CA 0.000 55.342 55.300 0.070 0.000 0.988 1 M CB 0.000 32.630 32.600 0.049 0.000 1.302 2 D N 4.756 125.193 120.400 0.062 0.000 2.427 2 D HA 0.432 5.072 4.640 -0.000 0.000 0.226 2 D C -1.769 174.585 176.300 0.090 0.000 1.076 2 D CA -1.362 52.678 54.000 0.066 0.000 0.849 2 D CB 2.291 43.129 40.800 0.064 0.000 1.052 2 D HN 0.166 nan 8.370 nan 0.000 0.515 3 P HA -0.129 nan 4.420 nan 0.000 0.215 3 P C 1.002 178.380 177.300 0.130 0.000 1.153 3 P CA 1.072 64.220 63.100 0.081 0.000 0.853 3 P CB 0.628 32.353 31.700 0.041 0.000 0.788 4 E N -0.388 119.866 120.200 0.089 0.000 2.031 4 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 4 E C 2.103 178.752 176.600 0.081 0.000 0.994 4 E CA 1.130 57.575 56.400 0.075 0.000 0.800 4 E CB -0.675 29.053 29.700 0.047 0.000 0.752 4 E HN -0.008 nan 8.360 nan 0.000 0.447 5 V N 1.219 121.182 119.914 0.082 0.000 2.332 5 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 5 V C 2.049 178.190 176.094 0.079 0.000 1.055 5 V CA 1.863 64.201 62.300 0.063 0.000 1.038 5 V CB -0.547 31.314 31.823 0.062 0.000 0.651 5 V HN 0.237 nan 8.190 nan 0.000 0.450 6 F N 1.342 121.293 119.950 0.000 0.000 2.126 6 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 6 F C 2.287 178.087 175.800 0.000 0.000 1.096 6 F CA 1.577 59.578 58.000 0.001 0.000 1.255 6 F CB -0.500 38.504 39.000 0.006 0.000 0.997 6 F HN 0.080 nan 8.300 nan 0.000 0.479 7 A N -0.188 122.712 122.820 0.133 0.000 1.902 7 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 7 A C 2.112 179.664 177.584 -0.053 0.000 1.181 7 A CA 1.807 53.869 52.037 0.042 0.000 0.623 7 A CB -0.820 18.235 19.000 0.093 0.000 0.818 7 A HN 0.601 nan 8.150 nan 0.000 0.443 8 Q N -0.642 119.136 119.800 -0.037 0.000 2.079 8 Q HA -0.051 4.289 4.340 -0.000 0.000 0.200 8 Q C 2.421 178.361 176.000 -0.099 0.000 0.974 8 Q CA 1.276 57.048 55.803 -0.051 0.000 0.840 8 Q CB -0.384 28.336 28.738 -0.030 0.000 0.898 8 Q HN 0.673 nan 8.270 nan 0.000 0.430 9 A N 1.331 124.064 122.820 -0.145 0.000 1.902 9 A HA -0.228 4.091 4.320 -0.000 0.000 0.217 9 A C 2.063 179.503 177.584 -0.240 0.000 1.181 9 A CA 1.674 53.597 52.037 -0.191 0.000 0.623 9 A CB -0.443 18.424 19.000 -0.222 0.000 0.818 9 A HN 0.175 nan 8.150 nan 0.000 0.443 10 R N 0.115 120.412 120.500 -0.338 0.000 2.081 10 R HA -0.035 4.305 4.340 -0.000 0.000 0.235 10 R C 1.853 178.066 176.300 -0.146 0.000 1.131 10 R CA 1.720 57.642 56.100 -0.296 0.000 0.960 10 R CB -0.772 29.335 30.300 -0.321 0.000 0.856 10 R HN 0.506 nan 8.270 nan 0.000 0.436 11 L N -0.133 121.026 121.223 -0.107 0.000 2.046 11 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 11 L C 2.826 179.667 176.870 -0.049 0.000 1.077 11 L CA 1.783 56.589 54.840 -0.056 0.000 0.747 11 L CB -0.501 41.535 42.059 -0.039 0.000 0.896 11 L HN 0.271 nan 8.230 nan 0.000 0.432 12 R N 0.046 120.505 120.500 -0.069 0.000 2.073 12 R HA -0.232 4.108 4.340 -0.000 0.000 0.234 12 R C 2.360 178.623 176.300 -0.062 0.000 1.134 12 R CA 1.770 57.832 56.100 -0.063 0.000 0.952 12 R CB -0.229 30.021 30.300 -0.083 0.000 0.850 12 R HN 0.136 nan 8.270 nan 0.000 0.433 13 M N 1.443 120.993 119.600 -0.083 0.000 2.106 13 M HA -0.189 4.291 4.480 -0.000 0.000 0.259 13 M C 0.870 177.150 176.300 -0.032 0.000 1.068 13 M CA 1.914 57.171 55.300 -0.073 0.000 1.100 13 M CB -0.245 32.297 32.600 -0.096 0.000 1.351 13 M HN 0.081 nan 8.290 nan 0.000 0.404 14 D N -0.526 119.864 120.400 -0.015 0.000 2.350 14 D HA -0.101 4.538 4.640 -0.000 0.000 0.216 14 D C 1.596 177.955 176.300 0.098 0.000 0.968 14 D CA 0.744 54.764 54.000 0.032 0.000 0.894 14 D CB -0.098 40.713 40.800 0.019 0.000 0.909 14 D HN 0.506 nan 8.370 nan 0.000 0.520 15 Q N -0.392 119.453 119.800 0.074 0.000 2.281 15 Q HA 0.195 4.535 4.340 -0.000 0.000 0.215 15 Q C 0.746 176.744 176.000 -0.002 0.000 0.867 15 Q CA -0.137 55.756 55.803 0.150 0.000 0.940 15 Q CB 1.054 29.847 28.738 0.091 0.000 1.111 15 Q HN 0.322 nan 8.270 nan 0.000 0.513 16 L N 2.025 123.180 121.223 -0.112 0.000 2.483 16 L HA 0.052 4.391 4.340 -0.000 0.000 0.275 16 L C 0.786 177.281 176.870 -0.625 0.000 1.220 16 L CA 0.156 54.831 54.840 -0.275 0.000 0.833 16 L CB 0.191 42.151 42.059 -0.164 0.000 1.102 16 L HN 0.064 nan 8.230 nan 0.000 0.490 17 T N 0.278 114.411 114.554 -0.701 0.000 3.842 17 T HA 0.322 4.672 4.350 -0.000 0.000 0.267 17 T C -0.305 174.162 174.700 -0.388 0.000 1.173 17 T CA -0.644 60.925 62.100 -0.885 0.000 1.142 17 T CB -0.742 67.805 68.868 -0.536 0.000 1.191 17 T HN 0.718 nan 8.240 nan 0.000 0.895 18 K N 0.283 120.538 120.400 -0.242 0.000 2.639 18 K HA 0.605 4.925 4.320 -0.000 0.000 0.279 18 K C -3.580 173.084 176.600 0.107 0.000 0.976 18 K CA -1.968 54.303 56.287 -0.026 0.000 0.861 18 K CB 0.059 32.531 32.500 -0.047 0.000 1.436 18 K HN -0.016 nan 8.250 nan 0.000 0.400 19 P HA 0.197 nan 4.420 nan 0.000 0.270 19 P C -2.559 174.794 177.300 0.088 0.000 1.223 19 P CA -1.039 62.131 63.100 0.117 0.000 0.785 19 P CB -0.209 31.535 31.700 0.073 0.000 0.923 20 P HA 0.067 nan 4.420 nan 0.000 0.263 20 P C -0.104 177.221 177.300 0.042 0.000 1.195 20 P CA 0.429 63.564 63.100 0.058 0.000 0.762 20 P CB 0.114 31.842 31.700 0.046 0.000 0.799 21 R N 1.794 122.314 120.500 0.034 0.000 3.953 21 R HA -0.268 4.072 4.340 -0.000 0.000 0.340 21 R C 1.204 177.522 176.300 0.030 0.000 1.195 21 R CA 0.736 56.855 56.100 0.031 0.000 0.929 21 R CB -2.429 27.892 30.300 0.034 0.000 1.402 21 R HN 0.548 nan 8.270 nan 0.000 0.540 22 A N 0.466 123.303 122.820 0.028 0.000 2.067 22 A HA 0.008 4.327 4.320 -0.000 0.000 0.219 22 A C 1.637 179.232 177.584 0.018 0.000 1.158 22 A CA 1.025 53.077 52.037 0.024 0.000 0.661 22 A CB 0.002 19.016 19.000 0.024 0.000 0.801 22 A HN 0.300 nan 8.150 nan 0.000 0.452 23 L N -0.647 120.584 121.223 0.013 0.000 2.791 23 L HA 0.250 4.590 4.340 -0.000 0.000 0.239 23 L C 1.690 178.575 176.870 0.025 0.000 1.203 23 L CA -0.058 54.787 54.840 0.008 0.000 1.002 23 L CB -0.733 41.319 42.059 -0.012 0.000 1.295 23 L HN 0.553 nan 8.230 nan 0.000 0.504 24 G N 0.962 109.788 108.800 0.043 0.000 2.660 24 G HA2 -0.482 3.478 3.960 -0.000 0.000 0.338 24 G HA3 -0.482 3.478 3.960 -0.000 0.000 0.338 24 G C 0.644 175.612 174.900 0.113 0.000 1.336 24 G CA 1.156 46.303 45.100 0.078 0.000 0.990 24 G HN 0.364 nan 8.290 nan 0.000 0.537 25 Y N 1.242 121.553 120.300 0.018 0.000 2.315 25 Y HA 0.064 4.613 4.550 -0.000 0.000 0.288 25 Y C 2.800 178.721 175.900 0.035 0.000 1.154 25 Y CA 2.114 60.231 58.100 0.027 0.000 1.229 25 Y CB -0.273 38.202 38.460 0.026 0.000 0.980 25 Y HN 0.312 nan 8.280 nan 0.000 0.540 26 L N -0.350 120.814 121.223 -0.097 0.000 2.275 26 L HA -0.169 4.171 4.340 -0.000 0.000 0.215 26 L C 2.152 178.926 176.870 -0.160 0.000 1.119 26 L CA 1.234 55.967 54.840 -0.178 0.000 0.790 26 L CB -0.469 41.546 42.059 -0.073 0.000 0.919 26 L HN 0.274 nan 8.230 nan 0.000 0.443 27 E N 0.182 120.322 120.200 -0.099 0.000 2.072 27 E HA -0.264 4.086 4.350 -0.000 0.000 0.191 27 E C 1.995 178.546 176.600 -0.080 0.000 0.985 27 E CA 1.124 57.481 56.400 -0.072 0.000 0.801 27 E CB -0.016 29.665 29.700 -0.032 0.000 0.750 27 E HN 0.472 nan 8.360 nan 0.000 0.452 28 E N 0.870 121.014 120.200 -0.093 0.000 2.077 28 E HA -0.167 4.182 4.350 -0.000 0.000 0.193 28 E C 2.167 178.735 176.600 -0.053 0.000 0.989 28 E CA 0.960 57.336 56.400 -0.040 0.000 0.800 28 E CB 0.199 29.897 29.700 -0.004 0.000 0.746 28 E HN 0.033 nan 8.360 nan 0.000 0.452 29 V N 1.322 121.108 119.914 -0.213 0.000 2.343 29 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 29 V C 2.489 178.573 176.094 -0.017 0.000 1.051 29 V CA 1.858 64.106 62.300 -0.085 0.000 1.036 29 V CB -0.823 30.847 31.823 -0.256 0.000 0.654 29 V HN 0.431 nan 8.190 nan 0.000 0.451 30 A N -0.208 122.569 122.820 -0.071 0.000 1.902 30 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 30 A C 2.211 179.788 177.584 -0.013 0.000 1.181 30 A CA 1.811 53.817 52.037 -0.052 0.000 0.623 30 A CB -0.548 18.414 19.000 -0.064 0.000 0.818 30 A HN 0.507 nan 8.150 nan 0.000 0.443 31 L N -1.133 120.082 121.223 -0.013 0.000 2.083 31 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 31 L C 2.877 179.868 176.870 0.201 0.000 1.083 31 L CA 1.448 56.274 54.840 -0.024 0.000 0.752 31 L CB -0.512 41.456 42.059 -0.151 0.000 0.899 31 L HN 0.370 nan 8.230 nan 0.000 0.433 32 R N 0.030 120.684 120.500 0.257 0.000 2.075 32 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 32 R C 2.306 178.752 176.300 0.244 0.000 1.126 32 R CA 1.101 57.372 56.100 0.285 0.000 0.963 32 R CB -0.387 30.081 30.300 0.281 0.000 0.858 32 R HN 0.319 nan 8.270 nan 0.000 0.435 33 L N 0.257 121.598 121.223 0.197 0.000 2.083 33 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 33 L C 2.695 179.602 176.870 0.063 0.000 1.083 33 L CA 1.114 56.009 54.840 0.092 0.000 0.752 33 L CB -0.599 41.437 42.059 -0.039 0.000 0.899 33 L HN 0.248 nan 8.230 nan 0.000 0.433 34 A N 0.201 123.058 122.820 0.062 0.000 1.858 34 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 34 A C 2.545 180.175 177.584 0.076 0.000 1.190 34 A CA 1.821 53.882 52.037 0.041 0.000 0.617 34 A CB -0.759 18.240 19.000 -0.002 0.000 0.827 34 A HN 0.387 nan 8.150 nan 0.000 0.443 35 A N -0.562 122.349 122.820 0.151 0.000 1.902 35 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 35 A C 2.231 179.858 177.584 0.072 0.000 1.181 35 A CA 1.494 53.628 52.037 0.162 0.000 0.623 35 A CB -0.623 18.534 19.000 0.261 0.000 0.818 35 A HN 0.591 nan 8.150 nan 0.000 0.443 36 L N -0.673 120.573 121.223 0.038 0.000 2.017 36 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 36 L C 2.558 179.423 176.870 -0.008 0.000 1.073 36 L CA 1.881 56.687 54.840 -0.058 0.000 0.745 36 L CB -0.264 41.735 42.059 -0.099 0.000 0.894 36 L HN 0.486 nan 8.230 nan 0.000 0.432 37 Q N -0.647 119.165 119.800 0.020 0.000 2.424 37 Q HA 0.094 4.434 4.340 -0.000 0.000 0.204 37 Q C 1.148 177.167 176.000 0.031 0.000 0.933 37 Q CA 0.559 56.379 55.803 0.028 0.000 0.929 37 Q CB 0.412 29.165 28.738 0.026 0.000 1.037 37 Q HN 0.700 nan 8.270 nan 0.000 0.511 38 G N 1.946 110.767 108.800 0.036 0.000 2.176 38 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.252 38 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.252 38 G C -0.255 174.658 174.900 0.022 0.000 1.024 38 G CA 0.156 45.277 45.100 0.035 0.000 0.755 38 G HN 0.203 nan 8.290 nan 0.000 0.507 39 R N -1.074 119.435 120.500 0.015 0.000 2.599 39 R HA 0.535 4.875 4.340 -0.000 0.000 0.295 39 R C 1.226 177.512 176.300 -0.024 0.000 0.963 39 R CA -0.727 55.371 56.100 -0.004 0.000 0.883 39 R CB 1.947 32.246 30.300 -0.001 0.000 1.171 39 R HN 0.026 nan 8.270 nan 0.000 0.450 40 V N 1.815 121.700 119.914 -0.048 0.000 2.548 40 V HA -0.123 3.997 4.120 -0.000 0.000 0.249 40 V C 0.504 176.526 176.094 -0.120 0.000 1.055 40 V CA 1.533 63.788 62.300 -0.076 0.000 1.065 40 V CB -0.293 31.482 31.823 -0.079 0.000 0.681 40 V HN 0.596 nan 8.190 nan 0.000 0.462 41 K N 0.842 121.148 120.400 -0.158 0.000 2.499 41 K HA 0.341 4.661 4.320 -0.000 0.000 0.215 41 K C -2.688 173.857 176.600 -0.092 0.000 1.041 41 K CA -1.738 54.367 56.287 -0.303 0.000 1.031 41 K CB 1.418 33.537 32.500 -0.635 0.000 1.479 41 K HN 0.223 nan 8.250 nan 0.000 0.518 42 P HA 0.021 nan 4.420 nan 0.000 0.271 42 P C -0.894 176.513 177.300 0.179 0.000 1.233 42 P CA -0.180 62.964 63.100 0.073 0.000 0.789 42 P CB 0.609 32.326 31.700 0.029 0.000 0.951 43 E N 0.550 120.802 120.200 0.087 0.000 2.347 43 E HA 0.418 4.768 4.350 -0.000 0.000 0.285 43 E C -1.692 174.903 176.600 -0.009 0.000 0.925 43 E CA -0.463 55.958 56.400 0.035 0.000 0.779 43 E CB 0.816 30.540 29.700 0.041 0.000 1.233 43 E HN 0.245 nan 8.360 nan 0.000 0.414 44 L N 2.852 124.051 121.223 -0.041 0.000 2.322 44 L HA 0.851 5.191 4.340 -0.000 0.000 0.269 44 L C 0.643 177.489 176.870 -0.039 0.000 1.012 44 L CA -0.524 54.291 54.840 -0.040 0.000 0.815 44 L CB 1.875 43.896 42.059 -0.064 0.000 1.295 44 L HN 0.742 nan 8.230 nan 0.000 0.438 45 G N 0.111 108.897 108.800 -0.023 0.000 3.310 45 G HA2 0.311 4.271 3.960 -0.000 0.000 0.174 45 G HA3 0.311 4.271 3.960 -0.000 0.000 0.174 45 G C -0.980 173.916 174.900 -0.008 0.000 1.097 45 G CA -0.620 44.469 45.100 -0.019 0.000 0.795 45 G HN 0.413 nan 8.290 nan 0.000 0.670 46 R N 0.681 121.184 120.500 0.004 0.000 2.537 46 R HA 0.439 4.779 4.340 -0.000 0.000 0.281 46 R C 0.478 176.795 176.300 0.028 0.000 0.988 46 R CA 0.946 57.056 56.100 0.016 0.000 1.077 46 R CB -0.022 30.293 30.300 0.025 0.000 0.932 46 R HN 0.654 nan 8.270 nan 0.000 0.409 47 G N 1.224 110.044 108.800 0.033 0.000 2.552 47 G HA2 0.767 4.727 3.960 -0.000 0.000 0.324 47 G HA3 0.767 4.727 3.960 -0.000 0.000 0.324 47 G C -1.458 173.489 174.900 0.079 0.000 1.217 47 G CA -0.230 44.899 45.100 0.048 0.000 0.989 47 G HN 0.811 nan 8.290 nan 0.000 0.490 48 A N -1.240 121.637 122.820 0.095 0.000 2.549 48 A HA 0.709 5.029 4.320 -0.000 0.000 0.297 48 A C -1.525 176.129 177.584 0.117 0.000 1.061 48 A CA -0.571 51.557 52.037 0.152 0.000 0.690 48 A CB 2.037 21.158 19.000 0.200 0.000 1.287 48 A HN 1.743 nan 8.150 nan 0.000 0.402 49 V N 2.414 122.409 119.914 0.134 0.000 2.588 49 V HA 0.668 4.788 4.120 -0.000 0.000 0.304 49 V C -1.257 174.891 176.094 0.091 0.000 1.042 49 V CA -0.433 61.908 62.300 0.068 0.000 0.877 49 V CB 1.830 33.664 31.823 0.019 0.000 0.996 49 V HN 0.866 nan 8.190 nan 0.000 0.425 50 V N 7.451 127.374 119.914 0.014 0.000 2.313 50 V HA 0.399 4.519 4.120 -0.000 0.000 0.278 50 V C -0.078 175.984 176.094 -0.052 0.000 1.017 50 V CA -0.562 61.742 62.300 0.006 0.000 0.823 50 V CB 1.566 33.349 31.823 -0.066 0.000 1.010 50 V HN 0.662 nan 8.190 nan 0.000 0.443 51 V N 4.801 124.675 119.914 -0.067 0.000 2.385 51 V HA 0.593 4.713 4.120 -0.000 0.000 0.269 51 V C 0.726 176.805 176.094 -0.026 0.000 1.043 51 V CA -0.306 61.930 62.300 -0.106 0.000 0.906 51 V CB 1.223 32.865 31.823 -0.302 0.000 0.995 51 V HN 0.921 nan 8.190 nan 0.000 0.467 52 A N 4.737 127.552 122.820 -0.008 0.000 2.290 52 A HA 0.867 5.187 4.320 -0.000 0.000 0.310 52 A C 0.211 177.833 177.584 0.063 0.000 1.202 52 A CA -0.159 51.889 52.037 0.019 0.000 0.837 52 A CB 0.850 19.848 19.000 -0.004 0.000 1.139 52 A HN 1.228 nan 8.150 nan 0.000 0.509 53 A N 1.481 124.346 122.820 0.075 0.000 2.365 53 A HA 0.961 5.281 4.320 -0.000 0.000 0.318 53 A C -0.178 177.434 177.584 0.047 0.000 1.091 53 A CA 0.043 52.136 52.037 0.092 0.000 0.763 53 A CB 1.399 20.474 19.000 0.125 0.000 1.248 53 A HN 2.589 nan 8.150 nan 0.000 0.442 54 A N 1.527 124.374 122.820 0.045 0.000 2.583 54 A HA 0.636 4.956 4.320 -0.000 0.000 0.292 54 A C -1.632 175.942 177.584 -0.016 0.000 1.045 54 A CA -0.668 51.355 52.037 -0.023 0.000 0.672 54 A CB 0.870 19.815 19.000 -0.091 0.000 1.283 54 A HN 0.702 nan 8.150 nan 0.000 0.419 55 D N 0.587 120.950 120.400 -0.062 0.000 2.332 55 D HA 0.501 5.141 4.640 -0.000 0.000 0.252 55 D C -0.855 175.353 176.300 -0.154 0.000 1.050 55 D CA 0.056 54.066 54.000 0.016 0.000 0.970 55 D CB 0.850 41.666 40.800 0.027 0.000 1.141 55 D HN 0.566 nan 8.370 nan 0.000 0.485 56 H N -0.509 118.571 119.070 0.017 0.000 2.589 56 H HA 0.238 4.794 4.556 -0.000 0.000 0.351 56 H C 0.864 176.202 175.328 0.018 0.000 1.074 56 H CA -0.637 55.422 56.048 0.017 0.000 1.203 56 H CB 2.133 31.908 29.762 0.022 0.000 1.558 56 H HN 0.580 nan 8.280 nan 0.000 0.522 57 G N 1.726 110.584 108.800 0.097 0.000 2.470 57 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.220 57 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.220 57 G C 1.448 176.393 174.900 0.075 0.000 1.121 57 G CA 0.490 45.630 45.100 0.066 0.000 0.766 57 G HN 0.467 nan 8.290 nan 0.000 0.553 58 V N 1.832 121.807 119.914 0.100 0.000 3.026 58 V HA -0.155 3.965 4.120 -0.000 0.000 0.265 58 V C 2.930 179.060 176.094 0.060 0.000 1.121 58 V CA 1.708 64.053 62.300 0.074 0.000 1.142 58 V CB -0.268 31.600 31.823 0.075 0.000 0.730 58 V HN 0.364 nan 8.190 nan 0.000 0.503 59 V N -1.025 118.932 119.914 0.071 0.000 2.720 59 V HA -0.110 4.010 4.120 -0.000 0.000 0.256 59 V C 2.498 178.616 176.094 0.040 0.000 1.082 59 V CA 1.816 64.149 62.300 0.055 0.000 1.101 59 V CB -1.621 30.241 31.823 0.065 0.000 0.693 59 V HN 0.489 nan 8.190 nan 0.000 0.479 60 A N 0.169 123.012 122.820 0.039 0.000 2.070 60 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 60 A C 2.061 179.659 177.584 0.024 0.000 1.159 60 A CA 1.459 53.513 52.037 0.029 0.000 0.656 60 A CB -0.451 18.565 19.000 0.027 0.000 0.800 60 A HN 0.570 nan 8.150 nan 0.000 0.453 61 E N -0.749 119.467 120.200 0.027 0.000 2.511 61 E HA 0.096 4.446 4.350 -0.000 0.000 0.196 61 E C 1.131 177.742 176.600 0.017 0.000 1.066 61 E CA 0.626 57.040 56.400 0.022 0.000 0.871 61 E CB -0.493 29.223 29.700 0.025 0.000 0.863 61 E HN 0.777 nan 8.360 nan 0.000 0.520 62 G N 1.625 110.436 108.800 0.018 0.000 2.272 62 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.280 62 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.280 62 G C 0.866 175.772 174.900 0.010 0.000 1.067 62 G CA 0.484 45.590 45.100 0.011 0.000 0.902 62 G HN 0.324 nan 8.290 nan 0.000 0.500 63 V N -2.926 116.998 119.914 0.017 0.000 3.649 63 V HA 0.658 4.778 4.120 -0.000 0.000 0.275 63 V C 0.897 177.003 176.094 0.020 0.000 1.281 63 V CA 0.958 63.269 62.300 0.018 0.000 1.143 63 V CB 0.598 32.433 31.823 0.021 0.000 0.892 63 V HN 1.177 nan 8.190 nan 0.000 0.441 64 S N -0.775 114.937 115.700 0.020 0.000 2.546 64 S HA 0.785 5.255 4.470 -0.000 0.000 0.274 64 S C 0.675 175.264 174.600 -0.018 0.000 1.121 64 S CA 0.100 58.319 58.200 0.030 0.000 0.887 64 S CB 2.041 65.290 63.200 0.081 0.000 1.094 64 S HN 0.593 nan 8.310 nan 0.000 0.474 65 A N 2.830 125.587 122.820 -0.105 0.000 2.123 65 A HA 0.300 4.620 4.320 -0.000 0.000 0.214 65 A C -0.156 177.240 177.584 -0.314 0.000 1.152 65 A CA 0.713 52.599 52.037 -0.252 0.000 0.728 65 A CB -0.306 18.454 19.000 -0.399 0.000 0.814 65 A HN 0.738 nan 8.150 nan 0.000 0.464 66 Y N -0.071 120.229 120.300 0.000 0.000 2.334 66 Y HA 0.472 5.022 4.550 -0.000 0.000 0.328 66 Y C -2.233 173.667 175.900 -0.000 0.000 1.130 66 Y CA -2.847 55.251 58.100 -0.002 0.000 1.163 66 Y CB 0.325 38.783 38.460 -0.004 0.000 1.207 66 Y HN 0.024 nan 8.280 nan 0.000 0.471 67 P HA 0.034 nan 4.420 nan 0.000 0.272 67 P C 0.431 177.781 177.300 0.083 0.000 1.223 67 P CA -0.257 62.896 63.100 0.089 0.000 0.784 67 P CB 0.751 32.490 31.700 0.065 0.000 0.923 68 Q N 1.930 121.765 119.800 0.059 0.000 2.181 68 Q HA -0.245 4.095 4.340 -0.000 0.000 0.205 68 Q C 1.551 177.569 176.000 0.030 0.000 0.980 68 Q CA 1.717 57.550 55.803 0.051 0.000 0.862 68 Q CB -0.062 28.704 28.738 0.046 0.000 0.905 68 Q HN 0.554 nan 8.270 nan 0.000 0.429 69 E N -0.759 119.453 120.200 0.020 0.000 2.267 69 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 69 E C 1.754 178.340 176.600 -0.023 0.000 0.998 69 E CA 1.338 57.737 56.400 -0.001 0.000 0.830 69 E CB -0.300 29.400 29.700 0.000 0.000 0.751 69 E HN 0.203 nan 8.360 nan 0.000 0.491 70 V N 1.895 121.798 119.914 -0.019 0.000 2.469 70 V HA -0.271 3.849 4.120 -0.000 0.000 0.251 70 V C 2.289 178.319 176.094 -0.108 0.000 1.064 70 V CA 2.241 64.498 62.300 -0.070 0.000 1.066 70 V CB -0.861 30.911 31.823 -0.085 0.000 0.667 70 V HN 0.426 nan 8.190 nan 0.000 0.461 71 T N -0.255 114.260 114.554 -0.065 0.000 2.652 71 T HA -0.280 4.069 4.350 -0.000 0.000 0.267 71 T C 2.044 176.679 174.700 -0.108 0.000 1.039 71 T CA 2.016 64.076 62.100 -0.067 0.000 1.153 71 T CB -0.287 68.581 68.868 0.001 0.000 0.863 71 T HN 0.435 nan 8.240 nan 0.000 0.428 72 R N 0.823 121.276 120.500 -0.078 0.000 2.081 72 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 72 R C 2.504 178.724 176.300 -0.133 0.000 1.131 72 R CA 1.413 57.461 56.100 -0.086 0.000 0.960 72 R CB -0.163 30.106 30.300 -0.051 0.000 0.856 72 R HN 0.509 nan 8.270 nan 0.000 0.436 73 Q N -0.552 119.168 119.800 -0.133 0.000 2.124 73 Q HA -0.145 4.194 4.340 -0.000 0.000 0.202 73 Q C 2.065 177.915 176.000 -0.250 0.000 0.977 73 Q CA 1.304 57.016 55.803 -0.151 0.000 0.850 73 Q CB 0.003 28.671 28.738 -0.117 0.000 0.901 73 Q HN 0.326 nan 8.270 nan 0.000 0.429 74 M N -0.183 119.210 119.600 -0.345 0.000 2.254 74 M HA -0.089 4.391 4.480 -0.000 0.000 0.265 74 M C 2.205 177.893 176.300 -1.021 0.000 1.066 74 M CA 0.918 55.843 55.300 -0.624 0.000 1.123 74 M CB -0.457 31.779 32.600 -0.607 0.000 1.388 74 M HN 0.084 nan 8.290 nan 0.000 0.425 75 V N 0.729 120.254 119.914 -0.648 0.000 2.343 75 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 75 V C 2.464 178.397 176.094 -0.269 0.000 1.051 75 V CA 1.391 63.441 62.300 -0.415 0.000 1.036 75 V CB -0.680 31.074 31.823 -0.115 0.000 0.654 75 V HN 0.401 nan 8.190 nan 0.000 0.451 76 L N -0.023 121.059 121.223 -0.236 0.000 2.093 76 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 76 L C 2.381 179.154 176.870 -0.161 0.000 1.085 76 L CA 1.961 56.707 54.840 -0.157 0.000 0.755 76 L CB -0.813 41.176 42.059 -0.117 0.000 0.904 76 L HN 0.476 nan 8.230 nan 0.000 0.435 77 N N 0.302 118.858 118.700 -0.241 0.000 2.120 77 N HA -0.197 4.542 4.740 -0.000 0.000 0.188 77 N C 2.076 177.553 175.510 -0.056 0.000 1.024 77 N CA 1.114 54.056 53.050 -0.180 0.000 0.852 77 N CB -0.047 38.283 38.487 -0.261 0.000 1.003 77 N HN 0.211 nan 8.380 nan 0.000 0.424 78 F N 1.183 121.071 119.950 -0.104 0.000 2.095 78 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 78 F C 2.213 177.922 175.800 -0.151 0.000 1.104 78 F CA 0.496 58.428 58.000 -0.114 0.000 1.232 78 F CB -0.217 38.721 39.000 -0.105 0.000 0.987 78 F HN 0.048 nan 8.300 nan 0.000 0.475 79 L N -0.210 120.999 121.223 -0.023 0.000 2.265 79 L HA -0.166 4.174 4.340 -0.000 0.000 0.215 79 L C 1.923 178.701 176.870 -0.152 0.000 1.117 79 L CA 1.235 55.896 54.840 -0.299 0.000 0.782 79 L CB -0.560 41.155 42.059 -0.574 0.000 0.914 79 L HN 0.120 nan 8.230 nan 0.000 0.441 80 R N -0.261 120.208 120.500 -0.052 0.000 2.334 80 R HA 0.178 4.518 4.340 -0.000 0.000 0.216 80 R C 1.204 177.510 176.300 0.009 0.000 0.905 80 R CA 0.532 56.632 56.100 -0.001 0.000 1.064 80 R CB 0.428 30.721 30.300 -0.011 0.000 1.046 80 R HN 0.349 nan 8.270 nan 0.000 0.508 81 G N 0.382 109.191 108.800 0.014 0.000 2.147 81 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 81 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 81 G C 0.563 175.468 174.900 0.007 0.000 1.005 81 G CA 0.124 45.233 45.100 0.014 0.000 0.713 81 G HN 0.502 nan 8.290 nan 0.000 0.515 82 G N -0.825 107.980 108.800 0.009 0.000 3.126 82 G HA2 0.655 4.615 3.960 -0.000 0.000 0.224 82 G HA3 0.655 4.615 3.960 -0.000 0.000 0.224 82 G C 0.754 175.647 174.900 -0.013 0.000 1.142 82 G CA 1.171 46.265 45.100 -0.011 0.000 0.759 82 G HN 1.491 nan 8.290 nan 0.000 0.550 83 A N -0.244 122.599 122.820 0.038 0.000 2.252 83 A HA 0.773 5.092 4.320 -0.000 0.000 0.305 83 A C 1.770 179.314 177.584 -0.067 0.000 1.097 83 A CA 0.343 52.411 52.037 0.052 0.000 0.849 83 A CB 0.776 19.976 19.000 0.333 0.000 1.142 83 A HN 0.613 nan 8.150 nan 0.000 0.499 84 A N -0.002 122.727 122.820 -0.152 0.000 1.902 84 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 84 A C 1.903 179.196 177.584 -0.486 0.000 1.181 84 A CA 1.963 53.741 52.037 -0.431 0.000 0.623 84 A CB -0.724 17.985 19.000 -0.485 0.000 0.818 84 A HN 1.096 nan 8.150 nan 0.000 0.443 85 I N 0.924 121.341 120.570 -0.255 0.000 2.264 85 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 85 I C 1.708 177.748 176.117 -0.129 0.000 1.111 85 I CA 1.983 63.169 61.300 -0.190 0.000 1.382 85 I CB -0.597 37.244 38.000 -0.266 0.000 1.060 85 I HN 0.416 nan 8.210 nan 0.000 0.418 86 N N -0.136 118.496 118.700 -0.113 0.000 2.142 86 N HA -0.191 4.549 4.740 -0.000 0.000 0.186 86 N C 1.759 177.247 175.510 -0.036 0.000 1.023 86 N CA 1.255 54.268 53.050 -0.063 0.000 0.852 86 N CB -0.200 38.271 38.487 -0.027 0.000 0.998 86 N HN 0.346 nan 8.380 nan 0.000 0.424 87 Q N -0.033 119.725 119.800 -0.071 0.000 2.079 87 Q HA -0.032 4.308 4.340 -0.000 0.000 0.200 87 Q C 1.713 177.801 176.000 0.146 0.000 0.974 87 Q CA 1.067 56.864 55.803 -0.011 0.000 0.840 87 Q CB -0.406 28.287 28.738 -0.075 0.000 0.898 87 Q HN 0.388 nan 8.270 nan 0.000 0.430 88 F N 0.827 120.762 119.950 -0.025 0.000 2.186 88 F HA -0.022 4.505 4.527 -0.000 0.000 0.299 88 F C 2.387 178.167 175.800 -0.033 0.000 1.090 88 F CA 0.485 58.467 58.000 -0.030 0.000 1.307 88 F CB -1.316 37.660 39.000 -0.039 0.000 1.019 88 F HN 0.044 nan 8.300 nan 0.000 0.489 89 A N 0.250 123.162 122.820 0.154 0.000 1.940 89 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 89 A C 2.350 179.960 177.584 0.044 0.000 1.176 89 A CA 1.343 53.419 52.037 0.064 0.000 0.631 89 A CB -1.101 17.905 19.000 0.010 0.000 0.814 89 A HN 0.379 nan 8.150 nan 0.000 0.446 90 L N -1.151 120.101 121.223 0.048 0.000 2.141 90 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 90 L C 2.803 179.693 176.870 0.034 0.000 1.094 90 L CA 1.003 55.862 54.840 0.031 0.000 0.763 90 L CB -0.349 41.728 42.059 0.029 0.000 0.908 90 L HN 0.434 nan 8.230 nan 0.000 0.437 91 A N -0.758 122.096 122.820 0.057 0.000 2.218 91 A HA 0.334 4.654 4.320 -0.000 0.000 0.209 91 A C 1.828 179.414 177.584 0.004 0.000 1.168 91 A CA 0.910 52.966 52.037 0.032 0.000 0.804 91 A CB -0.174 18.853 19.000 0.045 0.000 0.834 91 A HN 0.317 nan 8.150 nan 0.000 0.482 92 A N -0.828 121.999 122.820 0.011 0.000 2.589 92 A HA 0.450 4.770 4.320 -0.000 0.000 0.283 92 A C 0.360 177.942 177.584 -0.002 0.000 1.187 92 A CA 0.593 52.626 52.037 -0.007 0.000 0.957 92 A CB -0.206 18.788 19.000 -0.010 0.000 1.175 92 A HN 0.413 nan 8.150 nan 0.000 0.532 93 D N -0.989 119.412 120.400 0.002 0.000 2.735 93 D HA -0.195 4.444 4.640 -0.000 0.000 0.235 93 D C -0.480 175.825 176.300 0.009 0.000 1.175 93 D CA 1.029 55.029 54.000 0.001 0.000 0.683 93 D CB -1.727 39.070 40.800 -0.006 0.000 1.008 93 D HN 0.471 nan 8.370 nan 0.000 0.416 94 C N 1.702 121.009 119.300 0.013 0.000 2.482 94 C HA 0.878 5.338 4.460 -0.000 0.000 0.317 94 C C 0.402 175.398 174.990 0.010 0.000 1.197 94 C CA 0.089 59.121 59.018 0.024 0.000 1.432 94 C CB 0.449 28.206 27.740 0.029 0.000 2.062 94 C HN 0.699 nan 8.230 nan 0.000 0.471 95 A N 4.574 127.410 122.820 0.027 0.000 2.340 95 A HA 0.685 5.005 4.320 -0.000 0.000 0.268 95 A C -0.538 176.998 177.584 -0.081 0.000 1.100 95 A CA -0.228 51.780 52.037 -0.047 0.000 0.803 95 A CB 0.547 19.549 19.000 0.003 0.000 1.043 95 A HN 1.005 nan 8.150 nan 0.000 0.488 96 V N 2.194 121.954 119.914 -0.257 0.000 2.495 96 V HA 0.481 4.600 4.120 -0.000 0.000 0.298 96 V C -1.193 174.655 176.094 -0.410 0.000 1.031 96 V CA -0.233 61.938 62.300 -0.214 0.000 0.871 96 V CB 0.916 32.635 31.823 -0.173 0.000 0.988 96 V HN 0.773 nan 8.190 nan 0.000 0.432 97 Y N 2.548 122.811 120.300 -0.061 0.000 2.499 97 Y HA 0.745 5.295 4.550 -0.000 0.000 0.347 97 Y C -0.151 175.710 175.900 -0.064 0.000 0.987 97 Y CA -1.023 57.053 58.100 -0.040 0.000 1.044 97 Y CB 2.291 40.734 38.460 -0.027 0.000 1.245 97 Y HN 0.344 nan 8.280 nan 0.000 0.461 98 V N 3.924 123.905 119.914 0.112 0.000 2.604 98 V HA 0.488 4.608 4.120 -0.000 0.000 0.305 98 V C -1.222 174.922 176.094 0.085 0.000 1.043 98 V CA -0.779 61.563 62.300 0.071 0.000 0.888 98 V CB 2.000 33.877 31.823 0.091 0.000 0.995 98 V HN 0.540 nan 8.190 nan 0.000 0.429 99 L N 3.687 124.948 121.223 0.064 0.000 2.343 99 L HA 0.678 5.018 4.340 -0.000 0.000 0.278 99 L C -0.804 176.093 176.870 0.045 0.000 0.996 99 L CA -0.085 54.783 54.840 0.046 0.000 0.831 99 L CB 1.622 43.693 42.059 0.020 0.000 1.232 99 L HN 0.716 nan 8.230 nan 0.000 0.413 100 D N 3.688 124.111 120.400 0.039 0.000 2.359 100 D HA 0.325 4.965 4.640 -0.000 0.000 0.230 100 D C 0.513 176.822 176.300 0.014 0.000 1.118 100 D CA -0.161 53.856 54.000 0.030 0.000 0.844 100 D CB 1.325 42.141 40.800 0.027 0.000 1.059 100 D HN 0.387 nan 8.370 nan 0.000 0.493 101 V N 1.465 121.382 119.914 0.005 0.000 3.477 101 V HA 0.576 4.696 4.120 -0.000 0.000 0.297 101 V C 1.021 177.101 176.094 -0.022 0.000 1.433 101 V CA 0.254 62.549 62.300 -0.008 0.000 1.052 101 V CB 0.540 32.356 31.823 -0.012 0.000 0.895 101 V HN 0.594 nan 8.190 nan 0.000 0.438 102 G N 0.022 108.807 108.800 -0.024 0.000 5.413 102 G HA2 0.281 4.240 3.960 -0.000 0.000 0.206 102 G HA3 0.281 4.240 3.960 -0.000 0.000 0.206 102 G C -0.364 174.514 174.900 -0.037 0.000 0.794 102 G CA 0.052 45.127 45.100 -0.041 0.000 0.751 102 G HN 0.175 nan 8.290 nan 0.000 0.334 103 V N 1.111 121.016 119.914 -0.016 0.000 2.686 103 V HA 0.261 4.381 4.120 -0.000 0.000 0.295 103 V C 0.865 176.953 176.094 -0.010 0.000 1.055 103 V CA -0.347 61.947 62.300 -0.009 0.000 1.050 103 V CB 1.888 33.709 31.823 -0.003 0.000 0.984 103 V HN 0.087 nan 8.190 nan 0.000 0.482 104 V N 4.833 124.743 119.914 -0.007 0.000 2.387 104 V HA 0.662 4.781 4.120 -0.000 0.000 0.260 104 V C 0.697 176.788 176.094 -0.006 0.000 1.054 104 V CA 1.042 63.339 62.300 -0.005 0.000 0.967 104 V CB -0.147 31.676 31.823 0.000 0.000 1.036 104 V HN 1.321 nan 8.190 nan 0.000 0.481 105 G N 4.451 113.248 108.800 -0.006 0.000 2.525 105 G HA2 0.045 4.005 3.960 -0.000 0.000 0.685 105 G HA3 0.045 4.005 3.960 -0.000 0.000 0.685 105 G C -0.719 174.178 174.900 -0.005 0.000 1.285 105 G CA -0.669 44.428 45.100 -0.006 0.000 0.849 105 G HN 0.811 nan 8.290 nan 0.000 0.653 106 E N 1.156 121.355 120.200 -0.003 0.000 2.383 106 E HA 0.557 4.907 4.350 -0.000 0.000 0.264 106 E C -0.240 176.360 176.600 0.000 0.000 1.050 106 E CA -0.286 56.115 56.400 0.001 0.000 0.896 106 E CB 1.384 31.086 29.700 0.002 0.000 0.982 106 E HN 0.644 nan 8.360 nan 0.000 0.424 107 L N 2.706 123.933 121.223 0.006 0.000 2.362 107 L HA 0.452 4.792 4.340 -0.000 0.000 0.271 107 L C -2.062 174.821 176.870 0.022 0.000 1.002 107 L CA -2.297 52.548 54.840 0.009 0.000 0.818 107 L CB 2.290 44.355 42.059 0.009 0.000 1.298 107 L HN 0.504 nan 8.230 nan 0.000 0.420 108 P HA 0.128 nan 4.420 nan 0.000 0.277 108 P C -1.255 176.087 177.300 0.071 0.000 1.240 108 P CA -0.529 62.598 63.100 0.045 0.000 0.798 108 P CB 0.806 32.536 31.700 0.050 0.000 0.979 109 D N 1.142 121.579 120.400 0.062 0.000 2.455 109 D HA 0.140 4.780 4.640 -0.000 0.000 0.241 109 D C 0.208 176.579 176.300 0.119 0.000 1.138 109 D CA 1.184 55.226 54.000 0.071 0.000 0.877 109 D CB 0.005 40.827 40.800 0.036 0.000 1.187 109 D HN 0.393 nan 8.370 nan 0.000 0.451 110 H N 1.401 120.480 119.070 0.016 0.000 3.085 110 H HA 0.165 4.720 4.556 -0.000 0.000 0.356 110 H C -2.165 173.174 175.328 0.017 0.000 1.178 110 H CA -1.323 54.733 56.048 0.014 0.000 1.214 110 H CB 2.051 31.822 29.762 0.015 0.000 1.881 110 H HN 0.037 nan 8.280 nan 0.000 0.538 111 P HA -0.105 nan 4.420 nan 0.000 0.216 111 P C 1.108 178.507 177.300 0.165 0.000 1.154 111 P CA 2.141 65.246 63.100 0.007 0.000 0.865 111 P CB 0.045 31.667 31.700 -0.129 0.000 0.789 112 G N -2.083 106.941 108.800 0.372 0.000 3.189 112 G HA2 0.215 4.175 3.960 -0.000 0.000 0.225 112 G HA3 0.215 4.175 3.960 -0.000 0.000 0.225 112 G C -0.089 174.894 174.900 0.139 0.000 1.159 112 G CA -0.034 45.162 45.100 0.160 0.000 0.763 112 G HN 0.174 nan 8.290 nan 0.000 0.549 113 L N 0.529 121.859 121.223 0.178 0.000 2.322 113 L HA 0.698 5.038 4.340 -0.000 0.000 0.281 113 L C -0.953 175.983 176.870 0.110 0.000 1.014 113 L CA -1.049 53.861 54.840 0.117 0.000 0.815 113 L CB 1.923 44.038 42.059 0.093 0.000 1.247 113 L HN -0.060 nan 8.230 nan 0.000 0.421 114 L N 5.514 126.792 121.223 0.092 0.000 2.295 114 L HA 0.464 4.803 4.340 -0.000 0.000 0.281 114 L C -0.493 176.406 176.870 0.049 0.000 1.018 114 L CA -0.395 54.486 54.840 0.069 0.000 0.841 114 L CB 0.471 42.567 42.059 0.062 0.000 1.218 114 L HN 0.598 nan 8.230 nan 0.000 0.424 115 K N 5.678 126.103 120.400 0.043 0.000 2.263 115 K HA 0.360 4.680 4.320 -0.000 0.000 0.282 115 K C -0.363 176.249 176.600 0.021 0.000 1.089 115 K CA -0.470 55.836 56.287 0.031 0.000 0.907 115 K CB 0.648 33.166 32.500 0.031 0.000 1.148 115 K HN 0.421 nan 8.250 nan 0.000 0.470 116 R N 2.715 123.224 120.500 0.015 0.000 2.711 116 R HA 0.073 4.413 4.340 -0.000 0.000 0.350 116 R C -0.464 175.837 176.300 0.003 0.000 1.146 116 R CA -0.432 55.673 56.100 0.008 0.000 1.190 116 R CB 0.300 30.603 30.300 0.005 0.000 1.312 116 R HN 0.434 nan 8.270 nan 0.000 0.635 117 K N 1.317 121.719 120.400 0.003 0.000 2.430 117 K HA 0.027 4.347 4.320 -0.000 0.000 0.280 117 K C 0.985 177.581 176.600 -0.007 0.000 1.063 117 K CA 0.048 56.334 56.287 -0.003 0.000 1.071 117 K CB 0.763 33.262 32.500 -0.002 0.000 0.899 117 K HN -0.099 nan 8.250 nan 0.000 0.473 118 V N 5.224 125.130 119.914 -0.013 0.000 2.535 118 V HA -0.105 4.015 4.120 -0.000 0.000 0.246 118 V C 0.640 176.725 176.094 -0.016 0.000 1.045 118 V CA 1.313 63.605 62.300 -0.014 0.000 1.058 118 V CB -0.597 31.215 31.823 -0.019 0.000 0.689 118 V HN 0.923 nan 8.190 nan 0.000 0.461 119 R N -0.217 120.271 120.500 -0.021 0.000 2.709 119 R HA 0.305 4.645 4.340 -0.000 0.000 0.270 119 R C -3.155 173.131 176.300 -0.024 0.000 1.038 119 R CA -1.493 54.595 56.100 -0.020 0.000 0.872 119 R CB 0.865 31.152 30.300 -0.022 0.000 1.259 119 R HN -0.128 nan 8.270 nan 0.000 0.473 120 P HA 0.081 nan 4.420 nan 0.000 0.244 120 P C 0.156 177.442 177.300 -0.024 0.000 1.723 120 P CA 1.186 64.276 63.100 -0.017 0.000 1.110 120 P CB -0.025 31.669 31.700 -0.009 0.000 1.972 121 G N 2.050 110.824 108.800 -0.042 0.000 2.758 121 G HA2 -0.118 3.841 3.960 -0.000 0.000 0.686 121 G HA3 -0.118 3.841 3.960 -0.000 0.000 0.686 121 G C -0.157 174.700 174.900 -0.071 0.000 1.389 121 G CA -0.401 44.660 45.100 -0.065 0.000 0.845 121 G HN 0.616 nan 8.290 nan 0.000 0.572 122 T N -0.841 113.650 114.554 -0.105 0.000 2.824 122 T HA 0.866 5.216 4.350 -0.000 0.000 0.277 122 T C 1.036 175.721 174.700 -0.024 0.000 0.975 122 T CA 0.637 62.692 62.100 -0.074 0.000 0.966 122 T CB 1.552 70.358 68.868 -0.102 0.000 1.054 122 T HN 2.320 nan 8.240 nan 0.000 0.533 123 A N 1.143 123.958 122.820 -0.009 0.000 2.296 123 A HA 0.411 4.730 4.320 -0.000 0.000 0.264 123 A C 0.718 178.316 177.584 0.023 0.000 1.097 123 A CA -0.726 51.315 52.037 0.007 0.000 0.811 123 A CB -0.205 18.799 19.000 0.006 0.000 1.072 123 A HN 0.877 nan 8.150 nan 0.000 0.495 124 N N 0.556 119.273 118.700 0.028 0.000 2.416 124 N HA 0.050 4.790 4.740 -0.000 0.000 0.271 124 N C 0.921 176.453 175.510 0.037 0.000 1.245 124 N CA -0.182 52.891 53.050 0.038 0.000 0.940 124 N CB 0.207 38.713 38.487 0.032 0.000 1.175 124 N HN 0.603 nan 8.380 nan 0.000 0.483 125 L N 2.932 124.184 121.223 0.048 0.000 2.353 125 L HA 0.076 4.415 4.340 -0.000 0.000 0.220 125 L C 1.746 178.637 176.870 0.035 0.000 1.133 125 L CA 1.628 56.494 54.840 0.043 0.000 0.798 125 L CB -0.762 41.332 42.059 0.058 0.000 0.922 125 L HN 0.435 nan 8.230 nan 0.000 0.445 126 A N -0.754 122.087 122.820 0.035 0.000 2.072 126 A HA 0.027 4.347 4.320 -0.000 0.000 0.216 126 A C 2.163 179.762 177.584 0.024 0.000 1.156 126 A CA 0.915 52.970 52.037 0.029 0.000 0.701 126 A CB -0.253 18.765 19.000 0.029 0.000 0.816 126 A HN 0.639 nan 8.150 nan 0.000 0.458 127 Q N -1.407 118.407 119.800 0.023 0.000 2.281 127 Q HA 0.380 4.720 4.340 -0.000 0.000 0.215 127 Q C 0.631 176.642 176.000 0.018 0.000 0.867 127 Q CA 0.334 56.149 55.803 0.019 0.000 0.940 127 Q CB 0.968 29.717 28.738 0.018 0.000 1.111 127 Q HN 0.603 nan 8.270 nan 0.000 0.513 128 G N 1.232 110.043 108.800 0.019 0.000 2.320 128 G HA2 0.152 4.112 3.960 -0.000 0.000 0.296 128 G HA3 0.152 4.112 3.960 -0.000 0.000 0.296 128 G C -3.130 171.779 174.900 0.016 0.000 1.306 128 G CA -1.025 44.085 45.100 0.017 0.000 0.836 128 G HN -0.270 nan 8.290 nan 0.000 0.517 129 P HA 0.273 nan 4.420 nan 0.000 0.263 129 P C 0.972 178.277 177.300 0.008 0.000 1.195 129 P CA 0.813 63.918 63.100 0.009 0.000 0.762 129 P CB 1.338 33.042 31.700 0.006 0.000 0.799 130 A N 5.166 127.992 122.820 0.009 0.000 1.978 130 A HA -0.071 4.248 4.320 -0.000 0.000 0.220 130 A C 1.336 178.915 177.584 -0.009 0.000 1.170 130 A CA 1.708 53.749 52.037 0.006 0.000 0.636 130 A CB -0.696 18.312 19.000 0.014 0.000 0.810 130 A HN 0.776 nan 8.150 nan 0.000 0.448 131 M N -3.502 116.093 119.600 -0.008 0.000 2.949 131 M HA 0.480 4.960 4.480 -0.000 0.000 0.270 131 M C -0.646 175.649 176.300 -0.007 0.000 1.221 131 M CA -0.302 54.990 55.300 -0.013 0.000 0.818 131 M CB 1.351 33.938 32.600 -0.021 0.000 1.635 131 M HN 0.112 nan 8.290 nan 0.000 0.492 132 T N -2.248 112.302 114.554 -0.007 0.000 2.922 132 T HA 0.528 4.878 4.350 -0.000 0.000 0.285 132 T C -2.381 172.316 174.700 -0.005 0.000 1.005 132 T CA -1.496 60.601 62.100 -0.004 0.000 1.061 132 T CB 1.106 69.972 68.868 -0.003 0.000 1.007 132 T HN 0.527 nan 8.240 nan 0.000 0.502 133 P HA -0.135 nan 4.420 nan 0.000 0.217 133 P C 1.094 178.392 177.300 -0.004 0.000 1.151 133 P CA 1.154 64.252 63.100 -0.004 0.000 0.849 133 P CB 0.077 31.776 31.700 -0.002 0.000 0.787 134 E N -0.357 119.841 120.200 -0.003 0.000 2.072 134 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 134 E C 1.906 178.503 176.600 -0.005 0.000 0.985 134 E CA 1.140 57.538 56.400 -0.003 0.000 0.801 134 E CB -0.813 28.885 29.700 -0.002 0.000 0.750 134 E HN 0.437 nan 8.360 nan 0.000 0.452 135 E N 0.488 120.684 120.200 -0.007 0.000 2.106 135 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 135 E C 2.066 178.659 176.600 -0.011 0.000 0.984 135 E CA 0.846 57.240 56.400 -0.010 0.000 0.806 135 E CB -0.160 29.532 29.700 -0.013 0.000 0.750 135 E HN 0.270 nan 8.360 nan 0.000 0.458 136 A N 1.763 124.578 122.820 -0.010 0.000 1.877 136 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 136 A C 1.943 179.524 177.584 -0.005 0.000 1.186 136 A CA 1.546 53.578 52.037 -0.008 0.000 0.620 136 A CB -0.445 18.550 19.000 -0.007 0.000 0.822 136 A HN 0.167 nan 8.150 nan 0.000 0.443 137 E N -0.561 119.636 120.200 -0.004 0.000 2.110 137 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 137 E C 2.296 178.895 176.600 -0.002 0.000 0.988 137 E CA 0.987 57.386 56.400 -0.002 0.000 0.804 137 E CB -0.176 29.524 29.700 -0.001 0.000 0.745 137 E HN 0.516 nan 8.360 nan 0.000 0.458 138 R N 0.333 120.831 120.500 -0.004 0.000 2.092 138 R HA -0.029 4.311 4.340 -0.000 0.000 0.231 138 R C 2.344 178.640 176.300 -0.006 0.000 1.119 138 R CA 0.964 57.062 56.100 -0.005 0.000 0.970 138 R CB -0.213 30.084 30.300 -0.006 0.000 0.864 138 R HN 0.097 nan 8.270 nan 0.000 0.440 139 A N 1.376 124.191 122.820 -0.008 0.000 1.898 139 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 139 A C 2.102 179.682 177.584 -0.007 0.000 1.181 139 A CA 0.882 52.913 52.037 -0.010 0.000 0.620 139 A CB -0.418 18.574 19.000 -0.014 0.000 0.819 139 A HN 0.198 nan 8.150 nan 0.000 0.442 140 L N -0.161 121.061 121.223 -0.003 0.000 2.012 140 L HA -0.138 4.201 4.340 -0.000 0.000 0.210 140 L C 2.337 179.207 176.870 -0.000 0.000 1.073 140 L CA 1.780 56.622 54.840 0.003 0.000 0.748 140 L CB -0.465 41.599 42.059 0.008 0.000 0.891 140 L HN 0.409 nan 8.230 nan 0.000 0.431 141 L N -0.956 120.266 121.223 -0.001 0.000 2.083 141 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 141 L C 2.628 179.493 176.870 -0.008 0.000 1.083 141 L CA 1.083 55.921 54.840 -0.003 0.000 0.752 141 L CB -0.831 41.226 42.059 -0.002 0.000 0.899 141 L HN 0.395 nan 8.230 nan 0.000 0.433 142 A N 0.256 123.071 122.820 -0.009 0.000 1.902 142 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 142 A C 2.408 179.980 177.584 -0.020 0.000 1.181 142 A CA 1.737 53.767 52.037 -0.011 0.000 0.623 142 A CB -1.247 17.748 19.000 -0.008 0.000 0.818 142 A HN 0.435 nan 8.150 nan 0.000 0.443 143 G N -0.716 108.070 108.800 -0.023 0.000 2.418 143 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 143 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 143 G C 1.773 176.646 174.900 -0.045 0.000 1.158 143 G CA 0.931 46.008 45.100 -0.039 0.000 0.771 143 G HN 0.554 nan 8.290 nan 0.000 0.545 144 R N -0.020 120.464 120.500 -0.026 0.000 2.096 144 R HA -0.006 4.334 4.340 -0.000 0.000 0.235 144 R C 2.460 178.739 176.300 -0.035 0.000 1.127 144 R CA 1.268 57.354 56.100 -0.022 0.000 0.968 144 R CB -0.246 30.051 30.300 -0.005 0.000 0.861 144 R HN 0.498 nan 8.270 nan 0.000 0.440 145 E N 0.376 120.556 120.200 -0.033 0.000 2.051 145 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 145 E C 1.917 178.481 176.600 -0.061 0.000 0.991 145 E CA 1.173 57.552 56.400 -0.036 0.000 0.799 145 E CB -0.018 29.669 29.700 -0.022 0.000 0.748 145 E HN 0.363 nan 8.360 nan 0.000 0.449 146 A N 1.375 124.155 122.820 -0.067 0.000 1.865 146 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 146 A C 2.429 179.902 177.584 -0.185 0.000 1.191 146 A CA 2.084 54.058 52.037 -0.105 0.000 0.623 146 A CB -0.948 18.007 19.000 -0.074 0.000 0.826 146 A HN 0.415 nan 8.150 nan 0.000 0.444 147 A N -0.233 122.500 122.820 -0.145 0.000 1.883 147 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 147 A C 2.191 179.687 177.584 -0.147 0.000 1.186 147 A CA 2.312 54.259 52.037 -0.151 0.000 0.624 147 A CB -0.507 18.439 19.000 -0.090 0.000 0.822 147 A HN 0.519 nan 8.150 nan 0.000 0.444 148 R N -0.063 120.376 120.500 -0.103 0.000 2.105 148 R HA -0.139 4.201 4.340 -0.000 0.000 0.239 148 R C 2.308 178.542 176.300 -0.109 0.000 1.135 148 R CA 1.964 58.016 56.100 -0.081 0.000 0.967 148 R CB -0.442 29.827 30.300 -0.052 0.000 0.861 148 R HN 0.585 nan 8.270 nan 0.000 0.442 149 R N -0.414 119.993 120.500 -0.155 0.000 2.075 149 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 149 R C 1.975 178.107 176.300 -0.280 0.000 1.126 149 R CA 1.401 57.400 56.100 -0.169 0.000 0.963 149 R CB -0.349 29.857 30.300 -0.156 0.000 0.858 149 R HN 0.311 nan 8.270 nan 0.000 0.435 150 A N 1.362 123.876 122.820 -0.510 0.000 1.877 150 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 150 A C 2.167 179.643 177.584 -0.180 0.000 1.186 150 A CA 1.443 53.130 52.037 -0.584 0.000 0.620 150 A CB -0.502 18.128 19.000 -0.616 0.000 0.822 150 A HN 0.358 nan 8.150 nan 0.000 0.443 151 I N -0.211 120.283 120.570 -0.128 0.000 2.179 151 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 151 I C 2.952 179.053 176.117 -0.026 0.000 1.088 151 I CA 1.081 62.353 61.300 -0.047 0.000 1.357 151 I CB -0.434 37.546 38.000 -0.033 0.000 1.051 151 I HN 0.348 nan 8.210 nan 0.000 0.409 152 A N 0.268 123.065 122.820 -0.038 0.000 1.978 152 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 152 A C 2.024 179.613 177.584 0.008 0.000 1.170 152 A CA 1.591 53.620 52.037 -0.014 0.000 0.636 152 A CB -0.563 18.427 19.000 -0.018 0.000 0.810 152 A HN 0.472 nan 8.150 nan 0.000 0.448 153 E N -1.672 118.539 120.200 0.018 0.000 2.445 153 E HA 0.297 4.647 4.350 -0.000 0.000 0.189 153 E C 0.960 177.597 176.600 0.062 0.000 1.069 153 E CA 0.280 56.717 56.400 0.062 0.000 0.871 153 E CB -0.116 29.666 29.700 0.138 0.000 0.991 153 E HN 0.733 nan 8.360 nan 0.000 0.481 154 G N 0.650 109.473 108.800 0.039 0.000 2.179 154 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 154 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 154 G C 0.391 175.316 174.900 0.041 0.000 0.990 154 G CA -0.219 44.904 45.100 0.038 0.000 0.646 154 G HN 0.427 nan 8.290 nan 0.000 0.517 155 A N 0.721 123.567 122.820 0.044 0.000 2.548 155 A HA 0.558 4.878 4.320 -0.000 0.000 0.247 155 A C 1.566 179.174 177.584 0.041 0.000 1.067 155 A CA 1.876 53.942 52.037 0.048 0.000 0.757 155 A CB 0.185 19.208 19.000 0.039 0.000 0.996 155 A HN 1.606 nan 8.150 nan 0.000 0.504 156 T N 0.562 115.140 114.554 0.040 0.000 3.001 156 T HA 0.432 4.782 4.350 -0.000 0.000 0.251 156 T C 0.247 174.972 174.700 0.043 0.000 1.040 156 T CA 0.135 62.256 62.100 0.035 0.000 0.985 156 T CB -0.174 68.706 68.868 0.020 0.000 1.011 156 T HN 0.444 nan 8.240 nan 0.000 0.509 157 L N 1.041 122.294 121.223 0.050 0.000 2.455 157 L HA 0.692 5.032 4.340 -0.000 0.000 0.264 157 L C -2.022 174.900 176.870 0.087 0.000 0.968 157 L CA -1.364 53.514 54.840 0.063 0.000 0.827 157 L CB 2.712 44.787 42.059 0.027 0.000 1.317 157 L HN 0.164 nan 8.230 nan 0.000 0.407 158 L N 3.904 125.205 121.223 0.130 0.000 2.385 158 L HA 0.903 5.243 4.340 -0.000 0.000 0.273 158 L C -0.762 176.224 176.870 0.194 0.000 0.990 158 L CA 0.024 54.943 54.840 0.132 0.000 0.821 158 L CB 1.725 43.857 42.059 0.121 0.000 1.279 158 L HN 0.632 nan 8.230 nan 0.000 0.412 159 A N 3.632 126.533 122.820 0.134 0.000 2.423 159 A HA 1.006 5.326 4.320 -0.000 0.000 0.304 159 A C -1.111 176.480 177.584 0.012 0.000 1.104 159 A CA -0.148 51.990 52.037 0.169 0.000 0.757 159 A CB 1.592 20.677 19.000 0.141 0.000 1.313 159 A HN 1.064 nan 8.150 nan 0.000 0.423 160 A N -0.146 122.659 122.820 -0.026 0.000 2.356 160 A HA 0.905 5.225 4.320 -0.000 0.000 0.323 160 A C 0.148 177.715 177.584 -0.027 0.000 1.119 160 A CA -0.088 51.845 52.037 -0.172 0.000 0.790 160 A CB 1.471 20.170 19.000 -0.501 0.000 1.273 160 A HN 2.027 nan 8.150 nan 0.000 0.452 161 G N 0.366 109.134 108.800 -0.053 0.000 2.574 161 G HA2 0.644 4.604 3.960 -0.000 0.000 0.299 161 G HA3 0.644 4.604 3.960 -0.000 0.000 0.299 161 G C -1.621 173.269 174.900 -0.017 0.000 1.298 161 G CA -0.447 44.634 45.100 -0.032 0.000 0.952 161 G HN 0.868 nan 8.290 nan 0.000 0.477 162 D N -0.772 119.639 120.400 0.018 0.000 2.527 162 D HA 0.661 5.301 4.640 -0.000 0.000 0.233 162 D C -1.134 175.227 176.300 0.101 0.000 1.063 162 D CA -0.914 53.118 54.000 0.054 0.000 0.880 162 D CB 2.569 43.402 40.800 0.056 0.000 1.457 162 D HN 0.346 nan 8.370 nan 0.000 0.475 163 M N 1.127 120.810 119.600 0.138 0.000 2.221 163 M HA 0.528 5.008 4.480 -0.000 0.000 0.259 163 M C -1.699 174.684 176.300 0.138 0.000 1.001 163 M CA 0.065 55.470 55.300 0.175 0.000 1.009 163 M CB 1.817 34.616 32.600 0.332 0.000 1.939 163 M HN 0.746 nan 8.290 nan 0.000 0.477 164 G N 5.522 114.389 108.800 0.112 0.000 1.984 164 G HA2 0.409 4.369 3.960 -0.000 0.000 0.313 164 G HA3 0.409 4.369 3.960 -0.000 0.000 0.313 164 G C -1.447 173.502 174.900 0.081 0.000 1.632 164 G CA -0.823 44.371 45.100 0.157 0.000 0.963 164 G HN 0.604 nan 8.290 nan 0.000 0.595 165 I N 1.850 122.467 120.570 0.079 0.000 2.662 165 I HA 0.295 4.465 4.170 -0.000 0.000 0.285 165 I C 1.618 177.737 176.117 0.003 0.000 1.161 165 I CA 1.811 63.142 61.300 0.051 0.000 1.415 165 I CB 0.295 38.340 38.000 0.076 0.000 1.385 165 I HN 1.525 nan 8.210 nan 0.000 0.552 166 G N 5.777 114.543 108.800 -0.056 0.000 2.157 166 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.248 166 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.248 166 G C 0.788 175.442 174.900 -0.409 0.000 0.979 166 G CA 0.404 45.422 45.100 -0.136 0.000 0.650 166 G HN 0.712 nan 8.290 nan 0.000 0.529 167 N N 1.088 119.477 118.700 -0.518 0.000 2.515 167 N HA -0.048 4.692 4.740 -0.000 0.000 0.185 167 N C 1.860 177.239 175.510 -0.219 0.000 1.109 167 N CA 2.006 54.676 53.050 -0.633 0.000 0.903 167 N CB -0.947 37.347 38.487 -0.321 0.000 0.969 167 N HN 0.693 nan 8.380 nan 0.000 0.450 168 T N -4.093 110.414 114.554 -0.079 0.000 2.951 168 T HA -0.009 4.341 4.350 -0.000 0.000 0.268 168 T C 1.704 176.468 174.700 0.107 0.000 1.073 168 T CA 1.300 63.454 62.100 0.090 0.000 1.134 168 T CB -0.760 68.207 68.868 0.164 0.000 0.884 168 T HN 0.076 nan 8.240 nan 0.000 0.479 169 T N 2.019 116.582 114.554 0.015 0.000 2.770 169 T HA 0.217 4.567 4.350 -0.000 0.000 0.263 169 T C 2.480 177.195 174.700 0.025 0.000 1.039 169 T CA 1.094 63.217 62.100 0.038 0.000 1.142 169 T CB -0.712 68.164 68.868 0.013 0.000 0.868 169 T HN 0.565 nan 8.240 nan 0.000 0.435 170 A N 1.305 124.109 122.820 -0.028 0.000 1.969 170 A HA 0.217 4.537 4.320 -0.000 0.000 0.218 170 A C 2.564 180.130 177.584 -0.030 0.000 1.169 170 A CA 1.699 53.746 52.037 0.017 0.000 0.635 170 A CB -0.915 18.151 19.000 0.109 0.000 0.810 170 A HN 0.489 nan 8.150 nan 0.000 0.445 171 A N -0.104 122.647 122.820 -0.115 0.000 1.898 171 A HA 0.213 4.533 4.320 -0.000 0.000 0.216 171 A C 2.483 179.891 177.584 -0.293 0.000 1.181 171 A CA 1.859 53.701 52.037 -0.325 0.000 0.620 171 A CB -0.934 17.685 19.000 -0.635 0.000 0.819 171 A HN 0.987 nan 8.150 nan 0.000 0.442 172 A N -0.082 122.742 122.820 0.007 0.000 1.902 172 A HA 0.169 4.489 4.320 -0.000 0.000 0.217 172 A C 2.492 180.155 177.584 0.131 0.000 1.181 172 A CA 2.066 54.262 52.037 0.266 0.000 0.623 172 A CB -0.964 18.224 19.000 0.313 0.000 0.818 172 A HN 0.990 nan 8.150 nan 0.000 0.443 173 A N -0.533 122.327 122.820 0.068 0.000 1.873 173 A HA -0.006 4.314 4.320 -0.000 0.000 0.215 173 A C 2.130 179.733 177.584 0.031 0.000 1.186 173 A CA 1.693 53.759 52.037 0.048 0.000 0.616 173 A CB -0.665 18.358 19.000 0.039 0.000 0.823 173 A HN 0.667 nan 8.150 nan 0.000 0.442 174 L N -0.154 121.073 121.223 0.007 0.000 2.046 174 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 174 L C 2.453 179.332 176.870 0.015 0.000 1.077 174 L CA 2.783 57.623 54.840 0.000 0.000 0.747 174 L CB -1.028 41.020 42.059 -0.019 0.000 0.896 174 L HN 0.384 nan 8.230 nan 0.000 0.432 175 T N -0.169 114.396 114.554 0.019 0.000 2.674 175 T HA -0.144 4.206 4.350 -0.000 0.000 0.265 175 T C 1.913 176.671 174.700 0.096 0.000 1.039 175 T CA 1.441 63.588 62.100 0.078 0.000 1.150 175 T CB -0.621 68.339 68.868 0.152 0.000 0.864 175 T HN 0.514 nan 8.240 nan 0.000 0.427 176 A N 1.418 124.297 122.820 0.098 0.000 1.948 176 A HA 0.043 4.363 4.320 -0.000 0.000 0.220 176 A C 2.578 180.186 177.584 0.040 0.000 1.177 176 A CA 2.051 54.131 52.037 0.071 0.000 0.636 176 A CB -1.063 17.978 19.000 0.068 0.000 0.815 176 A HN 0.527 nan 8.150 nan 0.000 0.449 177 A N -0.336 122.503 122.820 0.031 0.000 1.854 177 A HA 0.047 4.367 4.320 -0.000 0.000 0.214 177 A C 2.125 179.711 177.584 0.004 0.000 1.192 177 A CA 1.375 53.417 52.037 0.009 0.000 0.611 177 A CB -0.591 18.408 19.000 -0.002 0.000 0.832 177 A HN 0.456 nan 8.150 nan 0.000 0.442 178 L N -0.739 120.493 121.223 0.016 0.000 2.201 178 L HA -0.031 4.309 4.340 -0.000 0.000 0.212 178 L C 1.580 178.465 176.870 0.025 0.000 1.105 178 L CA 0.690 55.536 54.840 0.011 0.000 0.775 178 L CB -0.308 41.771 42.059 0.033 0.000 0.913 178 L HN 0.326 nan 8.230 nan 0.000 0.440 179 L N -0.416 120.839 121.223 0.053 0.000 2.769 179 L HA 0.282 4.622 4.340 -0.000 0.000 0.240 179 L C 1.025 177.912 176.870 0.028 0.000 1.163 179 L CA -0.061 54.816 54.840 0.062 0.000 0.962 179 L CB -0.133 41.986 42.059 0.101 0.000 1.258 179 L HN 0.339 nan 8.230 nan 0.000 0.513 180 G N 1.827 110.635 108.800 0.014 0.000 2.371 180 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.299 180 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.299 180 G C -0.199 174.699 174.900 -0.004 0.000 1.014 180 G CA 0.311 45.412 45.100 0.002 0.000 1.097 180 G HN 0.289 nan 8.290 nan 0.000 0.512 181 L N 0.395 121.618 121.223 0.001 0.000 2.319 181 L HA 0.671 5.010 4.340 -0.000 0.000 0.267 181 L C -1.673 175.194 176.870 -0.004 0.000 1.011 181 L CA -2.544 52.285 54.840 -0.019 0.000 0.818 181 L CB 2.297 44.337 42.059 -0.033 0.000 1.316 181 L HN 0.026 nan 8.230 nan 0.000 0.432 182 P HA 0.264 nan 4.420 nan 0.000 0.279 182 P C -2.490 174.820 177.300 0.016 0.000 1.252 182 P CA -1.724 61.376 63.100 0.000 0.000 0.811 182 P CB 0.980 32.675 31.700 -0.009 0.000 1.035 183 P HA -0.222 nan 4.420 nan 0.000 0.216 183 P C 1.495 178.817 177.300 0.037 0.000 1.157 183 P CA 1.804 64.928 63.100 0.039 0.000 0.880 183 P CB -0.184 31.536 31.700 0.032 0.000 0.791 184 E N -0.281 119.933 120.200 0.023 0.000 2.331 184 E HA -0.164 4.186 4.350 -0.000 0.000 0.199 184 E C 1.719 178.335 176.600 0.026 0.000 1.008 184 E CA 1.608 58.019 56.400 0.020 0.000 0.843 184 E CB -1.043 28.664 29.700 0.012 0.000 0.761 184 E HN 0.244 nan 8.360 nan 0.000 0.507 185 A N 1.516 124.350 122.820 0.022 0.000 2.030 185 A HA 0.066 4.386 4.320 -0.000 0.000 0.215 185 A C 2.254 179.905 177.584 0.111 0.000 1.164 185 A CA 0.897 52.952 52.037 0.029 0.000 0.697 185 A CB 0.002 18.939 19.000 -0.106 0.000 0.827 185 A HN 0.221 nan 8.150 nan 0.000 0.457 186 V N -3.650 116.322 119.914 0.096 0.000 3.528 186 V HA 0.376 4.496 4.120 -0.000 0.000 0.294 186 V C -0.066 176.054 176.094 0.043 0.000 1.404 186 V CA -0.201 62.176 62.300 0.129 0.000 1.065 186 V CB 0.067 32.056 31.823 0.278 0.000 0.904 186 V HN 0.017 nan 8.190 nan 0.000 0.435 187 V N 1.744 121.673 119.914 0.025 0.000 2.380 187 V HA 0.896 5.016 4.120 -0.000 0.000 0.286 187 V C 0.596 176.679 176.094 -0.019 0.000 1.015 187 V CA 0.325 62.630 62.300 0.008 0.000 0.834 187 V CB 0.793 32.641 31.823 0.041 0.000 1.009 187 V HN 0.474 nan 8.190 nan 0.000 0.428 195 E N 0.007 120.203 120.200 -0.007 0.000 2.038 195 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 195 E C 2.133 178.732 176.600 -0.003 0.000 1.000 195 E CA 1.883 58.280 56.400 -0.004 0.000 0.803 195 E CB 0.015 29.712 29.700 -0.004 0.000 0.750 195 E HN 0.459 nan 8.360 nan 0.000 0.448 196 E N -0.845 119.352 120.200 -0.005 0.000 2.152 196 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 196 E C 1.872 178.471 176.600 -0.002 0.000 0.983 196 E CA 1.156 57.554 56.400 -0.003 0.000 0.818 196 E CB -0.174 29.523 29.700 -0.005 0.000 0.758 196 E HN 0.290 nan 8.360 nan 0.000 0.467 197 G N 0.841 109.638 108.800 -0.004 0.000 2.408 197 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 197 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 197 G C 1.472 176.374 174.900 0.005 0.000 1.150 197 G CA 0.746 45.845 45.100 -0.002 0.000 0.776 197 G HN 0.330 nan 8.290 nan 0.000 0.542 198 L N 0.683 121.908 121.223 0.003 0.000 2.083 198 L HA 0.087 4.427 4.340 -0.000 0.000 0.209 198 L C 2.657 179.533 176.870 0.010 0.000 1.083 198 L CA 2.031 56.875 54.840 0.007 0.000 0.752 198 L CB -0.514 41.547 42.059 0.003 0.000 0.899 198 L HN 0.230 nan 8.230 nan 0.000 0.433 199 R N -0.760 119.744 120.500 0.007 0.000 2.073 199 R HA -0.205 4.135 4.340 -0.000 0.000 0.234 199 R C 2.372 178.679 176.300 0.012 0.000 1.134 199 R CA 1.699 57.804 56.100 0.009 0.000 0.952 199 R CB -0.134 30.169 30.300 0.006 0.000 0.850 199 R HN 0.234 nan 8.270 nan 0.000 0.433 200 R N 0.610 121.117 120.500 0.011 0.000 2.096 200 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 200 R C 2.283 178.595 176.300 0.020 0.000 1.127 200 R CA 1.684 57.793 56.100 0.014 0.000 0.968 200 R CB -0.135 30.172 30.300 0.012 0.000 0.861 200 R HN 0.259 nan 8.270 nan 0.000 0.440 201 K N -0.078 120.335 120.400 0.022 0.000 2.002 201 K HA -0.096 4.224 4.320 -0.000 0.000 0.209 201 K C 2.190 178.811 176.600 0.035 0.000 1.048 201 K CA 1.442 57.748 56.287 0.031 0.000 0.930 201 K CB -0.147 32.374 32.500 0.035 0.000 0.714 201 K HN 0.113 nan 8.250 nan 0.000 0.438 202 R N 0.725 121.243 120.500 0.030 0.000 2.073 202 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 202 R C 2.438 178.755 176.300 0.028 0.000 1.134 202 R CA 1.227 57.346 56.100 0.031 0.000 0.952 202 R CB -0.174 30.140 30.300 0.024 0.000 0.850 202 R HN 0.224 nan 8.270 nan 0.000 0.433 203 Q N 0.204 120.017 119.800 0.023 0.000 2.124 203 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 203 Q C 2.129 178.143 176.000 0.024 0.000 0.977 203 Q CA 1.682 57.498 55.803 0.021 0.000 0.850 203 Q CB -0.373 28.375 28.738 0.017 0.000 0.901 203 Q HN 0.352 nan 8.270 nan 0.000 0.429 204 A N 0.467 123.303 122.820 0.027 0.000 1.877 204 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 204 A C 2.474 180.078 177.584 0.033 0.000 1.186 204 A CA 1.654 53.709 52.037 0.030 0.000 0.620 204 A CB -0.712 18.308 19.000 0.033 0.000 0.822 204 A HN 0.208 nan 8.150 nan 0.000 0.443 205 V N -0.105 119.831 119.914 0.038 0.000 2.295 205 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 205 V C 3.070 179.184 176.094 0.033 0.000 1.049 205 V CA 1.940 64.265 62.300 0.042 0.000 1.024 205 V CB -1.336 30.519 31.823 0.054 0.000 0.648 205 V HN 0.622 nan 8.190 nan 0.000 0.447 206 A N 0.167 123.005 122.820 0.029 0.000 1.883 206 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 206 A C 2.380 179.977 177.584 0.022 0.000 1.186 206 A CA 1.861 53.912 52.037 0.024 0.000 0.624 206 A CB -0.519 18.494 19.000 0.021 0.000 0.822 206 A HN 0.494 nan 8.150 nan 0.000 0.444 207 R N -0.562 119.952 120.500 0.022 0.000 2.081 207 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 207 R C 2.472 178.784 176.300 0.021 0.000 1.131 207 R CA 1.307 57.420 56.100 0.021 0.000 0.960 207 R CB -0.650 29.662 30.300 0.021 0.000 0.856 207 R HN 0.534 nan 8.270 nan 0.000 0.436 208 A N 1.561 124.395 122.820 0.023 0.000 1.902 208 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 208 A C 2.300 179.893 177.584 0.015 0.000 1.181 208 A CA 1.069 53.119 52.037 0.021 0.000 0.623 208 A CB -0.530 18.485 19.000 0.026 0.000 0.818 208 A HN 0.161 nan 8.150 nan 0.000 0.443 209 L N -0.728 120.505 121.223 0.017 0.000 2.083 209 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 209 L C 2.994 179.872 176.870 0.013 0.000 1.083 209 L CA 0.907 55.755 54.840 0.012 0.000 0.752 209 L CB -0.579 41.489 42.059 0.016 0.000 0.899 209 L HN 0.430 nan 8.230 nan 0.000 0.433 210 A N 0.092 122.923 122.820 0.018 0.000 2.076 210 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 210 A C 2.313 179.914 177.584 0.029 0.000 1.160 210 A CA 1.328 53.379 52.037 0.023 0.000 0.653 210 A CB -0.450 18.563 19.000 0.021 0.000 0.801 210 A HN 0.379 nan 8.150 nan 0.000 0.455 211 R N -1.006 119.509 120.500 0.024 0.000 2.276 211 R HA 0.246 4.586 4.340 -0.000 0.000 0.196 211 R C 0.048 176.364 176.300 0.027 0.000 0.961 211 R CA -0.074 56.044 56.100 0.031 0.000 1.024 211 R CB -0.175 30.138 30.300 0.021 0.000 0.940 211 R HN 0.427 nan 8.270 nan 0.000 0.480 212 L N 0.658 121.880 121.223 -0.002 0.000 2.454 212 L HA 0.267 4.607 4.340 -0.000 0.000 0.256 212 L C -0.123 176.747 176.870 -0.000 0.000 1.136 212 L CA -0.659 54.138 54.840 -0.071 0.000 0.804 212 L CB 0.697 42.709 42.059 -0.078 0.000 1.181 212 L HN 0.225 nan 8.230 nan 0.000 0.469 213 H N -1.921 117.147 119.070 -0.002 0.000 3.079 213 H HA 0.490 5.046 4.556 -0.000 0.000 0.356 213 H C -2.860 172.464 175.328 -0.007 0.000 1.221 213 H CA -2.170 53.876 56.048 -0.004 0.000 1.185 213 H CB 0.278 30.038 29.762 -0.004 0.000 1.882 213 H HN 0.214 nan 8.280 nan 0.000 0.543 214 P HA 0.184 nan 4.420 nan 0.000 0.266 214 P C 0.990 178.382 177.300 0.154 0.000 1.186 214 P CA 2.083 65.242 63.100 0.099 0.000 0.767 214 P CB 0.393 32.136 31.700 0.072 0.000 0.820 215 G N 0.490 109.326 108.800 0.059 0.000 2.157 215 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 215 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 215 G C 0.114 175.033 174.900 0.032 0.000 0.979 215 G CA -0.218 44.916 45.100 0.057 0.000 0.650 215 G HN 0.447 nan 8.290 nan 0.000 0.529 216 M N 1.154 120.728 119.600 -0.044 0.000 2.249 216 M HA 0.495 4.975 4.480 -0.000 0.000 0.351 216 M C 1.283 177.543 176.300 -0.067 0.000 1.180 216 M CA 0.268 55.511 55.300 -0.095 0.000 1.127 216 M CB 1.073 33.532 32.600 -0.236 0.000 1.546 216 M HN 0.229 nan 8.290 nan 0.000 0.461 217 G N 2.361 111.131 108.800 -0.050 0.000 2.569 217 G HA2 0.247 4.206 3.960 -0.000 0.000 0.249 217 G HA3 0.247 4.206 3.960 -0.000 0.000 0.249 217 G C -1.663 173.206 174.900 -0.053 0.000 1.216 217 G CA -1.128 43.944 45.100 -0.046 0.000 0.845 217 G HN 0.493 nan 8.290 nan 0.000 0.568 218 P HA -0.153 nan 4.420 nan 0.000 0.215 218 P C 1.991 179.273 177.300 -0.030 0.000 1.157 218 P CA 0.632 63.704 63.100 -0.046 0.000 0.868 218 P CB 0.228 31.897 31.700 -0.052 0.000 0.788 219 L N 0.327 121.536 121.223 -0.023 0.000 2.141 219 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 219 L C 2.419 179.277 176.870 -0.019 0.000 1.094 219 L CA 1.777 56.608 54.840 -0.014 0.000 0.763 219 L CB -1.241 40.813 42.059 -0.009 0.000 0.908 219 L HN -0.101 nan 8.230 nan 0.000 0.437 220 E N -1.314 118.869 120.200 -0.028 0.000 2.077 220 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 220 E C 2.174 178.747 176.600 -0.044 0.000 0.989 220 E CA 1.447 57.826 56.400 -0.034 0.000 0.800 220 E CB -0.160 29.515 29.700 -0.043 0.000 0.746 220 E HN 0.371 nan 8.360 nan 0.000 0.452 221 V N 1.327 121.210 119.914 -0.052 0.000 2.358 221 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 221 V C 2.317 178.394 176.094 -0.028 0.000 1.047 221 V CA 1.780 64.048 62.300 -0.053 0.000 1.035 221 V CB -0.629 31.162 31.823 -0.055 0.000 0.658 221 V HN 0.309 nan 8.190 nan 0.000 0.452 222 A N 0.049 122.858 122.820 -0.018 0.000 1.902 222 A HA -0.129 4.190 4.320 -0.000 0.000 0.217 222 A C 2.407 179.988 177.584 -0.004 0.000 1.181 222 A CA 2.069 54.103 52.037 -0.006 0.000 0.623 222 A CB -0.756 18.244 19.000 -0.000 0.000 0.818 222 A HN 0.572 nan 8.150 nan 0.000 0.443 223 A N -0.739 122.075 122.820 -0.010 0.000 1.972 223 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 223 A C 2.003 179.583 177.584 -0.006 0.000 1.169 223 A CA 1.592 53.624 52.037 -0.008 0.000 0.635 223 A CB -0.329 18.665 19.000 -0.010 0.000 0.810 223 A HN 0.504 nan 8.150 nan 0.000 0.446 224 E N -0.557 119.637 120.200 -0.010 0.000 2.046 224 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 224 E C 1.940 178.542 176.600 0.004 0.000 0.982 224 E CA 1.954 58.350 56.400 -0.007 0.000 0.800 224 E CB -0.129 29.558 29.700 -0.021 0.000 0.756 224 E HN 0.643 nan 8.360 nan 0.000 0.449 225 V N -3.133 116.784 119.914 0.005 0.000 3.477 225 V HA 0.435 4.555 4.120 -0.000 0.000 0.297 225 V C 0.905 177.019 176.094 0.033 0.000 1.433 225 V CA 0.342 62.654 62.300 0.019 0.000 1.052 225 V CB 0.452 32.283 31.823 0.014 0.000 0.895 225 V HN 0.050 nan 8.190 nan 0.000 0.438 226 G N 0.424 109.241 108.800 0.028 0.000 2.582 226 G HA2 0.641 4.601 3.960 -0.000 0.000 0.232 226 G HA3 0.641 4.601 3.960 -0.000 0.000 0.232 226 G C 0.031 174.977 174.900 0.077 0.000 1.458 226 G CA -0.244 44.882 45.100 0.043 0.000 1.062 226 G HN 0.979 nan 8.290 nan 0.000 0.566 227 G N -2.092 106.755 108.800 0.079 0.000 2.612 227 G HA2 0.458 4.418 3.960 -0.000 0.000 0.298 227 G HA3 0.458 4.418 3.960 -0.000 0.000 0.298 227 G C 0.580 175.462 174.900 -0.031 0.000 1.336 227 G CA -0.696 44.429 45.100 0.041 0.000 0.953 227 G HN 0.428 nan 8.290 nan 0.000 0.482 228 L N 0.361 121.512 121.223 -0.121 0.000 2.046 228 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 228 L C 3.032 179.881 176.870 -0.034 0.000 1.077 228 L CA 1.772 56.568 54.840 -0.074 0.000 0.747 228 L CB -0.064 41.938 42.059 -0.096 0.000 0.896 228 L HN 0.786 nan 8.230 nan 0.000 0.432 229 E N 0.787 120.974 120.200 -0.021 0.000 2.152 229 E HA -0.191 4.158 4.350 -0.000 0.000 0.192 229 E C 2.110 178.726 176.600 0.027 0.000 0.983 229 E CA 1.143 57.553 56.400 0.017 0.000 0.818 229 E CB -0.428 29.305 29.700 0.056 0.000 0.758 229 E HN 0.536 nan 8.360 nan 0.000 0.467 230 L N 0.889 122.138 121.223 0.044 0.000 2.093 230 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 230 L C 2.714 179.602 176.870 0.030 0.000 1.085 230 L CA 0.886 55.750 54.840 0.039 0.000 0.755 230 L CB -0.405 41.678 42.059 0.041 0.000 0.904 230 L HN 0.005 nan 8.230 nan 0.000 0.435 231 V N 0.099 120.024 119.914 0.019 0.000 2.453 231 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 231 V C 2.751 178.851 176.094 0.011 0.000 1.048 231 V CA 1.561 63.871 62.300 0.016 0.000 1.049 231 V CB -0.674 31.152 31.823 0.005 0.000 0.672 231 V HN 0.438 nan 8.190 nan 0.000 0.457 232 A N 0.046 122.866 122.820 -0.001 0.000 1.933 232 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 232 A C 2.171 179.735 177.584 -0.033 0.000 1.175 232 A CA 1.712 53.740 52.037 -0.014 0.000 0.628 232 A CB -0.520 18.470 19.000 -0.017 0.000 0.814 232 A HN 0.503 nan 8.150 nan 0.000 0.444 233 I N -0.277 120.274 120.570 -0.031 0.000 2.286 233 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 233 I C 2.937 179.038 176.117 -0.026 0.000 1.115 233 I CA 0.928 62.178 61.300 -0.083 0.000 1.392 233 I CB -0.295 37.690 38.000 -0.026 0.000 1.065 233 I HN 0.370 nan 8.210 nan 0.000 0.418 234 A N 0.921 123.781 122.820 0.067 0.000 1.902 234 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 234 A C 2.445 180.087 177.584 0.098 0.000 1.181 234 A CA 1.945 54.060 52.037 0.131 0.000 0.623 234 A CB -1.405 17.650 19.000 0.091 0.000 0.818 234 A HN 0.455 nan 8.150 nan 0.000 0.443 235 G N -0.046 108.776 108.800 0.037 0.000 2.418 235 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.217 235 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.217 235 G C 1.524 176.426 174.900 0.004 0.000 1.158 235 G CA 1.077 46.192 45.100 0.024 0.000 0.771 235 G HN 0.478 nan 8.290 nan 0.000 0.545 236 I N -0.689 119.840 120.570 -0.069 0.000 2.163 236 I HA -0.235 3.935 4.170 -0.000 0.000 0.243 236 I C 2.499 178.570 176.117 -0.076 0.000 1.085 236 I CA 1.264 62.479 61.300 -0.141 0.000 1.347 236 I CB -0.285 37.535 38.000 -0.301 0.000 1.044 236 I HN 0.210 nan 8.210 nan 0.000 0.408 237 Y N 0.293 120.621 120.300 0.048 0.000 2.242 237 Y HA -0.176 4.373 4.550 -0.000 0.000 0.291 237 Y C 2.480 178.435 175.900 0.093 0.000 1.137 237 Y CA 0.586 58.726 58.100 0.067 0.000 1.181 237 Y CB -0.113 38.379 38.460 0.053 0.000 0.989 237 Y HN 0.082 nan 8.280 nan 0.000 0.527 238 L N -0.293 121.071 121.223 0.234 0.000 2.046 238 L HA -0.230 4.109 4.340 -0.000 0.000 0.208 238 L C 2.440 179.418 176.870 0.180 0.000 1.077 238 L CA 1.434 56.400 54.840 0.209 0.000 0.747 238 L CB -0.407 41.736 42.059 0.140 0.000 0.896 238 L HN 0.175 nan 8.230 nan 0.000 0.432 239 E N 0.470 120.735 120.200 0.109 0.000 2.051 239 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 239 E C 2.108 178.751 176.600 0.072 0.000 0.991 239 E CA 1.495 57.931 56.400 0.060 0.000 0.799 239 E CB -0.433 29.277 29.700 0.018 0.000 0.748 239 E HN 0.341 nan 8.360 nan 0.000 0.449 240 G N -0.569 108.301 108.800 0.116 0.000 2.418 240 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.217 240 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.217 240 G C 1.560 176.560 174.900 0.168 0.000 1.158 240 G CA 0.999 46.185 45.100 0.144 0.000 0.771 240 G HN 0.409 nan 8.290 nan 0.000 0.545 241 Y N 1.701 122.023 120.300 0.036 0.000 2.128 241 Y HA -0.133 4.417 4.550 -0.000 0.000 0.284 241 Y C 2.652 178.473 175.900 -0.133 0.000 1.154 241 Y CA 2.186 60.210 58.100 -0.128 0.000 1.149 241 Y CB -0.423 37.952 38.460 -0.140 0.000 0.976 241 Y HN 0.387 nan 8.280 nan 0.000 0.505 242 E N -0.199 119.876 120.200 -0.208 0.000 2.265 242 E HA -0.121 4.228 4.350 -0.000 0.000 0.196 242 E C 2.145 178.650 176.600 -0.160 0.000 0.996 242 E CA 0.745 56.979 56.400 -0.276 0.000 0.832 242 E CB -0.245 29.391 29.700 -0.107 0.000 0.756 242 E HN 0.569 nan 8.360 nan 0.000 0.491 243 A N 0.384 123.165 122.820 -0.064 0.000 2.119 243 A HA 0.191 4.511 4.320 -0.000 0.000 0.216 243 A C 1.796 179.388 177.584 0.013 0.000 1.152 243 A CA 0.862 52.890 52.037 -0.015 0.000 0.708 243 A CB -0.245 18.767 19.000 0.019 0.000 0.805 243 A HN 0.322 nan 8.150 nan 0.000 0.460 244 G N -1.233 107.581 108.800 0.023 0.000 2.137 244 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.237 244 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.237 244 G C -0.022 175.032 174.900 0.256 0.000 1.002 244 G CA 0.275 45.476 45.100 0.168 0.000 0.702 244 G HN 0.411 nan 8.290 nan 0.000 0.515 245 L N 0.398 121.776 121.223 0.259 0.000 2.399 245 L HA 0.504 4.844 4.340 -0.000 0.000 0.265 245 L C -1.821 175.249 176.870 0.333 0.000 1.089 245 L CA -2.321 52.658 54.840 0.232 0.000 0.802 245 L CB 1.242 43.401 42.059 0.166 0.000 1.180 245 L HN -0.108 nan 8.230 nan 0.000 0.454 246 P HA 0.281 nan 4.420 nan 0.000 0.280 246 P C -1.112 176.383 177.300 0.326 0.000 1.244 246 P CA -0.085 63.198 63.100 0.305 0.000 0.784 246 P CB 0.721 32.501 31.700 0.133 0.000 0.913 247 L N 2.717 124.184 121.223 0.408 0.000 2.329 247 L HA 0.563 4.903 4.340 -0.000 0.000 0.279 247 L C -0.232 176.833 176.870 0.324 0.000 1.014 247 L CA -1.173 53.873 54.840 0.342 0.000 0.814 247 L CB 1.949 44.167 42.059 0.265 0.000 1.257 247 L HN 0.040 nan 8.230 nan 0.000 0.424 248 V N 3.850 123.953 119.914 0.314 0.000 2.459 248 V HA 0.435 4.554 4.120 -0.000 0.000 0.295 248 V C 0.168 176.426 176.094 0.273 0.000 1.029 248 V CA -0.562 61.899 62.300 0.267 0.000 0.874 248 V CB 1.845 33.791 31.823 0.205 0.000 0.985 248 V HN 0.525 nan 8.190 nan 0.000 0.438 249 L N 3.192 124.535 121.223 0.200 0.000 2.375 249 L HA 0.485 4.825 4.340 -0.000 0.000 0.271 249 L C 0.454 177.497 176.870 0.289 0.000 1.107 249 L CA -0.041 54.929 54.840 0.216 0.000 0.806 249 L CB 1.251 43.384 42.059 0.123 0.000 1.146 249 L HN 0.714 nan 8.230 nan 0.000 0.447 250 D N 0.757 121.337 120.400 0.301 0.000 2.871 250 D HA 0.347 4.987 4.640 -0.000 0.000 0.223 250 D C 0.497 177.000 176.300 0.338 0.000 1.225 250 D CA 0.229 54.420 54.000 0.318 0.000 1.188 250 D CB 0.326 41.249 40.800 0.206 0.000 1.105 250 D HN 0.472 nan 8.370 nan 0.000 0.444 251 G N -1.068 107.855 108.800 0.206 0.000 2.509 251 G HA2 0.138 4.097 3.960 -0.000 0.000 0.269 251 G HA3 0.138 4.097 3.960 -0.000 0.000 0.269 251 G C 0.717 175.434 174.900 -0.305 0.000 1.416 251 G CA -0.295 44.695 45.100 -0.183 0.000 1.052 251 G HN 0.456 nan 8.290 nan 0.000 0.542 252 F N 1.075 120.724 119.950 -0.501 0.000 2.043 252 F HA -0.098 4.429 4.527 -0.000 0.000 0.297 252 F C 0.035 175.817 175.800 -0.030 0.000 1.121 252 F CA 1.913 59.788 58.000 -0.208 0.000 1.199 252 F CB -0.247 38.682 39.000 -0.118 0.000 0.968 252 F HN 0.219 nan 8.300 nan 0.000 0.478 253 P HA -0.162 nan 4.420 nan 0.000 0.216 253 P C 1.882 179.139 177.300 -0.073 0.000 1.153 253 P CA 1.651 64.635 63.100 -0.192 0.000 0.848 253 P CB -0.033 31.631 31.700 -0.060 0.000 0.787 254 V N -0.547 119.380 119.914 0.021 0.000 2.343 254 V HA -0.226 3.893 4.120 -0.000 0.000 0.247 254 V C 2.233 178.423 176.094 0.161 0.000 1.051 254 V CA 2.495 64.863 62.300 0.112 0.000 1.036 254 V CB -1.743 30.176 31.823 0.160 0.000 0.654 254 V HN 0.190 nan 8.190 nan 0.000 0.451 255 T N 0.247 114.876 114.554 0.124 0.000 2.867 255 T HA -0.098 4.252 4.350 -0.000 0.000 0.268 255 T C 2.023 176.766 174.700 0.072 0.000 1.057 255 T CA 1.339 63.520 62.100 0.135 0.000 1.136 255 T CB -0.333 68.688 68.868 0.254 0.000 0.874 255 T HN 0.563 nan 8.240 nan 0.000 0.466 256 A N 1.447 124.251 122.820 -0.028 0.000 1.902 256 A HA 0.126 4.446 4.320 -0.000 0.000 0.217 256 A C 2.626 180.224 177.584 0.023 0.000 1.181 256 A CA 1.735 53.732 52.037 -0.067 0.000 0.623 256 A CB -1.284 17.567 19.000 -0.248 0.000 0.818 256 A HN 0.504 nan 8.150 nan 0.000 0.443 257 G N -0.672 108.162 108.800 0.057 0.000 2.432 257 G HA2 0.047 4.007 3.960 -0.000 0.000 0.219 257 G HA3 0.047 4.007 3.960 -0.000 0.000 0.219 257 G C 1.658 176.669 174.900 0.186 0.000 1.135 257 G CA 1.290 46.459 45.100 0.114 0.000 0.767 257 G HN 0.770 nan 8.290 nan 0.000 0.550 258 A N 0.495 123.433 122.820 0.196 0.000 1.930 258 A HA 0.186 4.506 4.320 -0.000 0.000 0.217 258 A C 2.385 180.032 177.584 0.104 0.000 1.175 258 A CA 0.914 53.009 52.037 0.098 0.000 0.627 258 A CB -0.312 18.601 19.000 -0.144 0.000 0.815 258 A HN 0.344 nan 8.150 nan 0.000 0.443 259 L N -0.911 120.392 121.223 0.134 0.000 2.083 259 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 259 L C 2.555 179.560 176.870 0.226 0.000 1.083 259 L CA 1.173 56.167 54.840 0.256 0.000 0.752 259 L CB -0.515 41.673 42.059 0.215 0.000 0.899 259 L HN 0.498 nan 8.230 nan 0.000 0.433 260 L N 0.283 121.586 121.223 0.132 0.000 2.017 260 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 260 L C 2.625 179.545 176.870 0.083 0.000 1.073 260 L CA 2.093 56.981 54.840 0.081 0.000 0.745 260 L CB -0.769 41.327 42.059 0.061 0.000 0.894 260 L HN 0.125 nan 8.230 nan 0.000 0.432 261 A N -1.156 121.736 122.820 0.120 0.000 1.902 261 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 261 A C 2.131 179.776 177.584 0.102 0.000 1.181 261 A CA 1.714 53.815 52.037 0.107 0.000 0.623 261 A CB -1.495 17.594 19.000 0.148 0.000 0.818 261 A HN 0.775 nan 8.150 nan 0.000 0.443 262 W N 1.191 122.439 121.300 -0.088 0.000 2.355 262 W HA -0.129 4.531 4.660 0.000 0.000 0.309 262 W C 1.708 178.174 176.519 -0.089 0.000 1.206 262 W CA 1.900 59.171 57.345 -0.124 0.000 1.284 262 W CB -0.124 29.267 29.460 -0.115 0.000 1.145 262 W HN 0.118 nan 8.180 nan 0.000 0.502 263 K N 0.021 120.311 120.400 -0.182 0.000 2.280 263 K HA -0.121 4.199 4.320 -0.000 0.000 0.202 263 K C 1.949 178.424 176.600 -0.208 0.000 1.047 263 K CA 1.625 57.703 56.287 -0.348 0.000 0.942 263 K CB -0.688 31.684 32.500 -0.213 0.000 0.739 263 K HN 0.387 nan 8.250 nan 0.000 0.457 264 M N -0.705 118.835 119.600 -0.101 0.000 2.435 264 M HA 0.052 4.532 4.480 -0.000 0.000 0.265 264 M C 0.340 176.612 176.300 -0.048 0.000 1.104 264 M CA 0.363 55.629 55.300 -0.057 0.000 1.140 264 M CB 0.553 33.147 32.600 -0.009 0.000 1.372 264 M HN -0.088 nan 8.290 nan 0.000 0.456 265 A N -0.033 122.751 122.820 -0.060 0.000 2.768 265 A HA 0.474 4.794 4.320 -0.000 0.000 0.299 265 A C -2.339 175.202 177.584 -0.072 0.000 1.171 265 A CA -1.051 50.958 52.037 -0.047 0.000 0.759 265 A CB 0.289 19.279 19.000 -0.016 0.000 1.267 265 A HN 0.006 nan 8.150 nan 0.000 0.421 266 P HA -0.178 nan 4.420 nan 0.000 0.216 266 P C 1.805 179.184 177.300 0.131 0.000 1.154 266 P CA 2.272 65.378 63.100 0.010 0.000 0.865 266 P CB 0.323 31.992 31.700 -0.052 0.000 0.789 267 G N -0.386 108.432 108.800 0.030 0.000 2.498 267 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.219 267 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.219 267 G C 1.424 176.200 174.900 -0.207 0.000 1.119 267 G CA 0.211 45.336 45.100 0.042 0.000 0.766 267 G HN 0.293 nan 8.290 nan 0.000 0.552 268 L N 0.313 121.134 121.223 -0.670 0.000 2.127 268 L HA -0.009 4.331 4.340 -0.000 0.000 0.211 268 L C 2.753 179.402 176.870 -0.369 0.000 1.089 268 L CA 1.647 55.859 54.840 -1.047 0.000 0.757 268 L CB -0.172 41.389 42.059 -0.829 0.000 0.899 268 L HN 0.276 nan 8.230 nan 0.000 0.434 269 R N -0.293 120.075 120.500 -0.220 0.000 2.200 269 R HA -0.194 4.146 4.340 -0.000 0.000 0.234 269 R C 1.370 177.542 176.300 -0.212 0.000 1.127 269 R CA 1.717 57.627 56.100 -0.317 0.000 0.989 269 R CB -0.326 29.716 30.300 -0.430 0.000 0.869 269 R HN 0.473 nan 8.270 nan 0.000 0.459 270 D N -0.565 119.802 120.400 -0.054 0.000 2.312 270 D HA -0.100 4.539 4.640 -0.000 0.000 0.211 270 D C 0.890 177.189 176.300 -0.002 0.000 0.964 270 D CA 0.976 54.975 54.000 -0.003 0.000 0.877 270 D CB 0.012 40.892 40.800 0.133 0.000 0.924 270 D HN 0.548 nan 8.370 nan 0.000 0.515 271 H N -0.703 118.301 119.070 -0.109 0.000 2.586 271 H HA 0.216 4.772 4.556 -0.000 0.000 0.273 271 H C 0.499 175.743 175.328 -0.140 0.000 0.997 271 H CA -0.213 55.827 56.048 -0.015 0.000 1.177 271 H CB 1.397 31.274 29.762 0.192 0.000 1.471 271 H HN -0.011 nan 8.280 nan 0.000 0.538 272 L N 1.363 122.440 121.223 -0.244 0.000 2.326 272 L HA 0.227 4.567 4.340 -0.000 0.000 0.278 272 L C -0.892 175.647 176.870 -0.552 0.000 1.092 272 L CA -0.138 54.521 54.840 -0.301 0.000 0.810 272 L CB 0.686 42.542 42.059 -0.338 0.000 1.153 272 L HN -0.012 nan 8.230 nan 0.000 0.439 273 F N 1.385 121.319 119.950 -0.026 0.000 2.539 273 F HA 0.477 5.004 4.527 -0.000 0.000 0.318 273 F C 0.308 176.128 175.800 0.033 0.000 1.135 273 F CA -0.693 57.318 58.000 0.019 0.000 0.915 273 F CB 1.748 40.770 39.000 0.036 0.000 1.176 273 F HN 0.409 nan 8.300 nan 0.000 0.440 274 A N 2.197 125.122 122.820 0.175 0.000 2.350 274 A HA 0.498 4.817 4.320 -0.000 0.000 0.293 274 A C 1.285 178.994 177.584 0.208 0.000 1.231 274 A CA 0.290 52.410 52.037 0.139 0.000 0.883 274 A CB 0.001 19.019 19.000 0.030 0.000 1.133 274 A HN 1.040 nan 8.150 nan 0.000 0.533 275 G N 1.775 110.723 108.800 0.246 0.000 2.421 275 G HA2 0.136 4.096 3.960 -0.000 0.000 0.216 275 G HA3 0.136 4.096 3.960 -0.000 0.000 0.216 275 G C 0.605 175.682 174.900 0.295 0.000 1.171 275 G CA 1.420 46.663 45.100 0.239 0.000 0.775 275 G HN 1.171 nan 8.290 nan 0.000 0.543 276 H N -3.635 115.515 119.070 0.134 0.000 2.918 276 H HA 0.617 5.173 4.556 -0.000 0.000 0.303 276 H C -1.752 173.675 175.328 0.166 0.000 1.380 276 H CA -1.305 54.813 56.048 0.117 0.000 1.134 276 H CB 1.484 31.308 29.762 0.105 0.000 1.842 276 H HN 0.118 nan 8.280 nan 0.000 0.533 277 L N 2.283 123.454 121.223 -0.086 0.000 2.277 277 L HA 0.418 4.758 4.340 -0.000 0.000 0.284 277 L C -0.001 176.777 176.870 -0.153 0.000 1.028 277 L CA -0.090 54.669 54.840 -0.135 0.000 0.835 277 L CB 1.108 43.109 42.059 -0.097 0.000 1.215 277 L HN 0.717 nan 8.230 nan 0.000 0.425 278 S N 3.885 119.541 115.700 -0.073 0.000 2.593 278 S HA 0.185 4.655 4.470 -0.000 0.000 0.269 278 S C 1.331 175.918 174.600 -0.021 0.000 1.334 278 S CA -0.110 58.006 58.200 -0.141 0.000 1.015 278 S CB 0.672 63.701 63.200 -0.285 0.000 0.912 278 S HN 0.856 nan 8.310 nan 0.000 0.541 279 R N 0.907 121.401 120.500 -0.009 0.000 2.237 279 R HA 0.011 4.351 4.340 -0.000 0.000 0.219 279 R C -0.071 176.192 176.300 -0.062 0.000 1.080 279 R CA 0.554 56.643 56.100 -0.019 0.000 0.995 279 R CB -0.142 30.162 30.300 0.006 0.000 0.875 279 R HN 0.619 nan 8.270 nan 0.000 0.462 280 E N 1.127 121.272 120.200 -0.092 0.000 2.383 280 E HA 0.006 4.356 4.350 -0.000 0.000 0.257 280 E C -1.871 174.576 176.600 -0.256 0.000 1.079 280 E CA -1.738 54.541 56.400 -0.202 0.000 0.934 280 E CB 1.276 30.816 29.700 -0.267 0.000 0.978 280 E HN 0.082 nan 8.360 nan 0.000 0.462 281 P HA -0.211 nan 4.420 nan 0.000 0.217 281 P C 1.040 178.166 177.300 -0.290 0.000 1.158 281 P CA 1.852 64.820 63.100 -0.221 0.000 0.887 281 P CB 0.173 31.782 31.700 -0.153 0.000 0.792 282 G N -2.033 106.524 108.800 -0.405 0.000 2.559 282 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 282 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 282 G C 1.450 176.299 174.900 -0.086 0.000 1.126 282 G CA 0.454 45.400 45.100 -0.257 0.000 0.778 282 G HN 0.395 nan 8.290 nan 0.000 0.543 283 H N 0.304 119.206 119.070 -0.281 0.000 2.387 283 H HA 0.012 4.568 4.556 -0.000 0.000 0.299 283 H C 2.809 178.084 175.328 -0.089 0.000 1.090 283 H CA 0.752 56.778 56.048 -0.038 0.000 1.332 283 H CB 0.202 29.916 29.762 -0.080 0.000 1.386 283 H HN 0.268 nan 8.280 nan 0.000 0.516 284 R N -0.404 119.956 120.500 -0.232 0.000 2.096 284 R HA -0.158 4.182 4.340 -0.000 0.000 0.240 284 R C 2.270 178.428 176.300 -0.236 0.000 1.139 284 R CA 1.589 57.497 56.100 -0.319 0.000 0.952 284 R CB -0.336 29.724 30.300 -0.400 0.000 0.854 284 R HN 0.555 nan 8.270 nan 0.000 0.436 285 H N 0.690 119.743 119.070 -0.028 0.000 2.387 285 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 285 H C 2.109 177.446 175.328 0.015 0.000 1.090 285 H CA 1.284 57.334 56.048 0.002 0.000 1.332 285 H CB -0.131 29.652 29.762 0.036 0.000 1.386 285 H HN 0.400 nan 8.280 nan 0.000 0.516 286 Q N 0.260 120.151 119.800 0.152 0.000 2.050 286 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 286 Q C 2.647 178.624 176.000 -0.038 0.000 0.980 286 Q CA 0.955 56.824 55.803 0.110 0.000 0.840 286 Q CB -0.023 28.840 28.738 0.207 0.000 0.898 286 Q HN 0.381 nan 8.270 nan 0.000 0.424 287 L N 0.676 121.819 121.223 -0.133 0.000 2.046 287 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 287 L C 2.223 178.998 176.870 -0.159 0.000 1.077 287 L CA 1.216 55.935 54.840 -0.200 0.000 0.747 287 L CB -0.521 41.364 42.059 -0.291 0.000 0.896 287 L HN 0.279 nan 8.230 nan 0.000 0.432 288 E N 0.402 120.540 120.200 -0.103 0.000 2.110 288 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 288 E C 2.322 178.889 176.600 -0.054 0.000 0.988 288 E CA 1.113 57.474 56.400 -0.065 0.000 0.804 288 E CB -0.136 29.558 29.700 -0.011 0.000 0.745 288 E HN 0.498 nan 8.360 nan 0.000 0.458 289 A N 1.322 124.124 122.820 -0.029 0.000 1.933 289 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 289 A C 2.145 179.613 177.584 -0.193 0.000 1.175 289 A CA 1.026 53.065 52.037 0.005 0.000 0.628 289 A CB -0.500 18.566 19.000 0.110 0.000 0.814 289 A HN 0.137 nan 8.150 nan 0.000 0.444 290 L N -1.102 119.903 121.223 -0.363 0.000 2.492 290 L HA 0.143 4.483 4.340 -0.000 0.000 0.223 290 L C 1.594 178.241 176.870 -0.371 0.000 1.132 290 L CA 0.460 54.934 54.840 -0.611 0.000 0.850 290 L CB -0.420 41.299 42.059 -0.567 0.000 0.966 290 L HN 0.578 nan 8.230 nan 0.000 0.454 291 G N 1.212 109.881 108.800 -0.220 0.000 2.246 291 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.273 291 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.273 291 G C -0.127 174.686 174.900 -0.146 0.000 1.055 291 G CA 0.034 45.046 45.100 -0.146 0.000 0.851 291 G HN 0.247 nan 8.290 nan 0.000 0.500 292 L N -0.888 120.236 121.223 -0.165 0.000 2.346 292 L HA 0.660 5.000 4.340 -0.000 0.000 0.274 292 L C 0.720 177.513 176.870 -0.129 0.000 1.007 292 L CA -1.155 53.606 54.840 -0.132 0.000 0.818 292 L CB 1.959 43.922 42.059 -0.160 0.000 1.284 292 L HN 0.236 nan 8.230 nan 0.000 0.424 293 R N 4.333 124.765 120.500 -0.115 0.000 2.294 293 R HA 0.430 4.770 4.340 -0.000 0.000 0.319 293 R C -2.487 173.698 176.300 -0.191 0.000 0.984 293 R CA -1.582 54.360 56.100 -0.264 0.000 0.861 293 R CB 1.461 31.402 30.300 -0.597 0.000 1.104 293 R HN 0.288 nan 8.270 nan 0.000 0.451 294 P HA -0.007 nan 4.420 nan 0.000 0.268 294 P C 0.378 177.680 177.300 0.002 0.000 1.204 294 P CA 0.044 63.117 63.100 -0.044 0.000 0.768 294 P CB 0.992 32.646 31.700 -0.076 0.000 0.842 295 L N 1.989 123.295 121.223 0.138 0.000 2.109 295 L HA 0.025 4.365 4.340 -0.000 0.000 0.207 295 L C 1.160 178.096 176.870 0.110 0.000 1.086 295 L CA 1.142 56.093 54.840 0.185 0.000 0.760 295 L CB -0.246 41.937 42.059 0.206 0.000 0.910 295 L HN 0.344 nan 8.230 nan 0.000 0.437 296 L N -1.085 120.206 121.223 0.113 0.000 2.341 296 L HA 0.433 4.772 4.340 -0.000 0.000 0.267 296 L C -0.963 175.968 176.870 0.102 0.000 1.009 296 L CA -0.582 54.316 54.840 0.096 0.000 0.819 296 L CB 2.002 44.119 42.059 0.098 0.000 1.323 296 L HN -0.217 nan 8.230 nan 0.000 0.425 297 D N 2.222 122.665 120.400 0.071 0.000 2.472 297 D HA 0.297 4.937 4.640 -0.000 0.000 0.248 297 D C -0.377 175.958 176.300 0.059 0.000 1.271 297 D CA -0.132 53.902 54.000 0.057 0.000 0.888 297 D CB 0.971 41.778 40.800 0.012 0.000 1.337 297 D HN 0.384 nan 8.370 nan 0.000 0.526 298 L N 1.742 123.022 121.223 0.096 0.000 2.910 298 L HA 0.246 4.586 4.340 -0.000 0.000 0.252 298 L C 0.455 177.375 176.870 0.084 0.000 1.195 298 L CA -0.183 54.702 54.840 0.075 0.000 1.003 298 L CB 0.148 42.245 42.059 0.063 0.000 1.328 298 L HN 0.230 nan 8.230 nan 0.000 0.540 299 D N 1.124 121.575 120.400 0.086 0.000 2.800 299 D HA -0.194 4.446 4.640 -0.000 0.000 0.232 299 D C -0.228 176.134 176.300 0.103 0.000 1.137 299 D CA 0.625 54.668 54.000 0.072 0.000 0.718 299 D CB -0.904 39.925 40.800 0.047 0.000 1.084 299 D HN 0.201 nan 8.370 nan 0.000 0.432 300 L N -0.555 120.771 121.223 0.170 0.000 2.395 300 L HA 0.607 4.947 4.340 -0.000 0.000 0.269 300 L C 1.168 178.149 176.870 0.185 0.000 1.133 300 L CA 0.115 55.076 54.840 0.202 0.000 0.812 300 L CB 1.363 43.589 42.059 0.279 0.000 1.125 300 L HN 0.240 nan 8.230 nan 0.000 0.452 301 A N 2.885 125.793 122.820 0.146 0.000 3.339 301 A HA 0.339 4.659 4.320 -0.000 0.000 0.219 301 A C -0.018 177.626 177.584 0.101 0.000 0.974 301 A CA -0.240 51.863 52.037 0.109 0.000 1.050 301 A CB 0.318 19.361 19.000 0.071 0.000 1.271 301 A HN 0.607 nan 8.150 nan 0.000 0.565 302 L N -0.456 120.835 121.223 0.115 0.000 2.624 302 L HA 0.645 4.985 4.340 -0.000 0.000 0.222 302 L C 1.209 178.125 176.870 0.077 0.000 1.046 302 L CA 2.012 56.900 54.840 0.079 0.000 0.872 302 L CB -0.039 42.056 42.059 0.060 0.000 1.190 302 L HN 1.337 nan 8.230 nan 0.000 0.487 303 G N -0.027 108.832 108.800 0.099 0.000 2.499 303 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.232 303 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.232 303 G C 0.360 175.295 174.900 0.057 0.000 1.251 303 G CA 0.127 45.279 45.100 0.087 0.000 0.917 303 G HN 0.373 nan 8.290 nan 0.000 0.580 304 E N -1.426 118.800 120.200 0.044 0.000 3.870 304 E HA -0.252 4.098 4.350 -0.000 0.000 0.329 304 E C 1.611 178.172 176.600 -0.066 0.000 0.702 304 E CA 2.209 58.593 56.400 -0.027 0.000 1.174 304 E CB -1.470 28.211 29.700 -0.031 0.000 1.619 304 E HN 2.721 nan 8.360 nan 0.000 0.441 305 G N -0.860 107.943 108.800 0.005 0.000 2.157 305 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.239 305 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.239 305 G C 0.769 175.690 174.900 0.035 0.000 0.982 305 G CA 1.225 46.338 45.100 0.023 0.000 0.650 305 G HN 0.568 nan 8.290 nan 0.000 0.527 306 T N -1.782 112.800 114.554 0.047 0.000 2.684 306 T HA 0.034 4.384 4.350 -0.000 0.000 0.267 306 T C 2.516 177.242 174.700 0.042 0.000 1.036 306 T CA 2.058 64.255 62.100 0.162 0.000 1.148 306 T CB -0.750 68.249 68.868 0.217 0.000 0.863 306 T HN 1.267 nan 8.240 nan 0.000 0.436 307 G N 1.024 109.682 108.800 -0.238 0.000 2.422 307 G HA2 0.145 4.105 3.960 -0.000 0.000 0.218 307 G HA3 0.145 4.105 3.960 -0.000 0.000 0.218 307 G C 1.863 176.633 174.900 -0.217 0.000 1.140 307 G CA 0.757 45.465 45.100 -0.653 0.000 0.775 307 G HN 0.758 nan 8.290 nan 0.000 0.545 308 A N 0.210 123.013 122.820 -0.029 0.000 1.873 308 A HA 0.134 4.454 4.320 -0.000 0.000 0.215 308 A C 2.564 180.171 177.584 0.039 0.000 1.186 308 A CA 1.640 53.721 52.037 0.074 0.000 0.616 308 A CB -0.558 18.521 19.000 0.133 0.000 0.823 308 A HN 0.220 nan 8.150 nan 0.000 0.442 309 V N 0.246 120.178 119.914 0.029 0.000 2.427 309 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 309 V C 2.497 178.572 176.094 -0.032 0.000 1.051 309 V CA 1.708 64.024 62.300 0.026 0.000 1.048 309 V CB -0.739 31.127 31.823 0.072 0.000 0.666 309 V HN 0.553 nan 8.190 nan 0.000 0.456 310 L N 0.118 121.279 121.223 -0.103 0.000 2.191 310 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 310 L C 2.467 179.264 176.870 -0.122 0.000 1.103 310 L CA 1.437 56.149 54.840 -0.214 0.000 0.769 310 L CB -0.561 41.296 42.059 -0.338 0.000 0.908 310 L HN 0.388 nan 8.230 nan 0.000 0.438 311 A N -0.991 121.794 122.820 -0.059 0.000 2.178 311 A HA -0.023 4.297 4.320 -0.000 0.000 0.211 311 A C 2.229 179.797 177.584 -0.027 0.000 1.157 311 A CA 0.292 52.318 52.037 -0.019 0.000 0.780 311 A CB -0.221 18.804 19.000 0.041 0.000 0.828 311 A HN 0.281 nan 8.150 nan 0.000 0.476 312 M N -0.161 119.421 119.600 -0.030 0.000 2.108 312 M HA -0.123 4.357 4.480 -0.000 0.000 0.261 312 M C -0.643 175.624 176.300 -0.055 0.000 1.066 312 M CA 1.870 57.147 55.300 -0.037 0.000 1.107 312 M CB -1.409 31.180 32.600 -0.019 0.000 1.356 312 M HN 0.147 nan 8.290 nan 0.000 0.406 313 P HA -0.113 nan 4.420 nan 0.000 0.217 313 P C 1.531 178.794 177.300 -0.061 0.000 1.150 313 P CA 1.159 64.225 63.100 -0.057 0.000 0.832 313 P CB -0.090 31.575 31.700 -0.057 0.000 0.787 314 L N -1.598 119.592 121.223 -0.056 0.000 2.093 314 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 314 L C 2.351 179.172 176.870 -0.082 0.000 1.085 314 L CA 1.230 56.039 54.840 -0.052 0.000 0.755 314 L CB -0.793 41.253 42.059 -0.023 0.000 0.904 314 L HN -0.018 nan 8.230 nan 0.000 0.435 315 L N -0.837 120.321 121.223 -0.108 0.000 2.093 315 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 315 L C 2.801 179.577 176.870 -0.158 0.000 1.085 315 L CA 1.128 55.857 54.840 -0.185 0.000 0.755 315 L CB -0.456 41.458 42.059 -0.241 0.000 0.904 315 L HN 0.206 nan 8.230 nan 0.000 0.435 316 R N -0.033 120.398 120.500 -0.115 0.000 2.075 316 R HA -0.108 4.232 4.340 -0.000 0.000 0.232 316 R C 2.446 178.689 176.300 -0.095 0.000 1.126 316 R CA 1.290 57.331 56.100 -0.099 0.000 0.963 316 R CB -0.484 29.767 30.300 -0.081 0.000 0.858 316 R HN 0.334 nan 8.270 nan 0.000 0.435 317 A N 1.435 124.205 122.820 -0.084 0.000 1.902 317 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 317 A C 2.399 179.940 177.584 -0.072 0.000 1.181 317 A CA 1.631 53.624 52.037 -0.073 0.000 0.623 317 A CB -0.600 18.365 19.000 -0.059 0.000 0.818 317 A HN 0.388 nan 8.150 nan 0.000 0.443 318 A N -0.022 122.746 122.820 -0.088 0.000 1.883 318 A HA 0.112 4.432 4.320 -0.000 0.000 0.217 318 A C 2.516 180.057 177.584 -0.072 0.000 1.186 318 A CA 2.236 54.217 52.037 -0.093 0.000 0.624 318 A CB -1.074 17.843 19.000 -0.138 0.000 0.822 318 A HN 1.105 nan 8.150 nan 0.000 0.444 319 A N -0.706 122.068 122.820 -0.076 0.000 1.933 319 A HA -0.153 4.166 4.320 -0.000 0.000 0.218 319 A C 2.102 179.722 177.584 0.060 0.000 1.175 319 A CA 1.447 53.469 52.037 -0.025 0.000 0.628 319 A CB -0.425 18.550 19.000 -0.041 0.000 0.814 319 A HN 0.363 nan 8.150 nan 0.000 0.444 320 R N -0.240 120.258 120.500 -0.004 0.000 2.237 320 R HA 0.049 4.389 4.340 -0.000 0.000 0.219 320 R C 1.753 178.100 176.300 0.078 0.000 1.080 320 R CA 0.635 56.735 56.100 0.000 0.000 0.995 320 R CB -0.846 29.381 30.300 -0.122 0.000 0.875 320 R HN 0.691 nan 8.270 nan 0.000 0.462 321 I N 0.686 121.271 120.570 0.025 0.000 2.194 321 I HA -0.307 3.863 4.170 -0.000 0.000 0.246 321 I C 1.882 178.001 176.117 0.004 0.000 1.093 321 I CA 1.375 62.674 61.300 -0.002 0.000 1.355 321 I CB -0.298 37.682 38.000 -0.033 0.000 1.046 321 I HN 0.077 nan 8.210 nan 0.000 0.413 322 L N -0.174 121.055 121.223 0.011 0.000 2.549 322 L HA -0.155 4.185 4.340 -0.000 0.000 0.229 322 L C 2.058 178.864 176.870 -0.107 0.000 1.158 322 L CA 0.614 55.418 54.840 -0.060 0.000 0.842 322 L CB -0.646 41.355 42.059 -0.097 0.000 0.952 322 L HN 0.365 nan 8.230 nan 0.000 0.452 323 H N -1.329 117.704 119.070 -0.061 0.000 2.548 323 H HA 0.166 4.722 4.556 -0.000 0.000 0.265 323 H C 1.058 176.350 175.328 -0.061 0.000 0.969 323 H CA -0.124 55.891 56.048 -0.054 0.000 1.155 323 H CB 0.285 30.018 29.762 -0.048 0.000 1.394 323 H HN 0.310 nan 8.280 nan 0.000 0.570 324 M N 0.482 120.095 119.600 0.021 0.000 2.207 324 M HA 0.199 4.679 4.480 -0.000 0.000 0.311 324 M C 0.743 177.003 176.300 -0.066 0.000 1.127 324 M CA -0.152 55.127 55.300 -0.034 0.000 1.181 324 M CB 0.632 33.190 32.600 -0.071 0.000 1.409 324 M HN 0.070 nan 8.290 nan 0.000 0.461 325 A N 0.916 123.684 122.820 -0.087 0.000 2.302 325 A HA 0.540 4.859 4.320 -0.000 0.000 0.285 325 A C 0.125 177.615 177.584 -0.156 0.000 1.105 325 A CA -0.616 51.364 52.037 -0.096 0.000 0.816 325 A CB 0.213 19.166 19.000 -0.079 0.000 1.067 325 A HN 0.823 nan 8.150 nan 0.000 0.489 326 T N -1.520 112.960 114.554 -0.124 0.000 2.881 326 T HA 0.475 4.825 4.350 -0.000 0.000 0.278 326 T C 0.679 175.299 174.700 -0.134 0.000 0.982 326 T CA -0.244 61.770 62.100 -0.144 0.000 0.989 326 T CB 0.211 69.057 68.868 -0.037 0.000 1.058 326 T HN 0.318 nan 8.240 nan 0.000 0.529 327 F N 0.428 120.369 119.950 -0.015 0.000 2.120 327 F HA -0.061 4.466 4.527 -0.000 0.000 0.300 327 F C 2.889 178.682 175.800 -0.011 0.000 1.095 327 F CA 1.597 59.590 58.000 -0.012 0.000 1.249 327 F CB -0.713 38.280 39.000 -0.011 0.000 0.995 327 F HN 0.531 nan 8.300 nan 0.000 0.480 328 Q N 0.562 120.466 119.800 0.173 0.000 2.079 328 Q HA -0.172 4.168 4.340 -0.000 0.000 0.200 328 Q C 1.977 178.006 176.000 0.049 0.000 0.974 328 Q CA 1.832 57.690 55.803 0.092 0.000 0.840 328 Q CB -0.296 28.481 28.738 0.065 0.000 0.898 328 Q HN 0.474 nan 8.270 nan 0.000 0.430 329 E N -0.815 119.400 120.200 0.024 0.000 2.077 329 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 329 E C 1.580 178.181 176.600 0.001 0.000 0.989 329 E CA 1.062 57.464 56.400 0.002 0.000 0.800 329 E CB -0.134 29.555 29.700 -0.018 0.000 0.746 329 E HN 0.435 nan 8.360 nan 0.000 0.452 330 A N 0.096 122.914 122.820 -0.003 0.000 2.178 330 A HA 0.281 4.601 4.320 -0.000 0.000 0.211 330 A C 1.645 179.243 177.584 0.023 0.000 1.157 330 A CA 0.702 52.736 52.037 -0.004 0.000 0.780 330 A CB -0.082 18.897 19.000 -0.035 0.000 0.828 330 A HN 0.304 nan 8.150 nan 0.000 0.476 331 G N -0.801 108.028 108.800 0.049 0.000 2.225 331 G HA2 -0.143 3.816 3.960 -0.000 0.000 0.264 331 G HA3 -0.143 3.816 3.960 -0.000 0.000 0.264 331 G C -0.061 174.888 174.900 0.081 0.000 1.060 331 G CA 0.184 45.318 45.100 0.057 0.000 0.833 331 G HN 0.798 nan 8.290 nan 0.000 0.498 332 V N 0.744 120.744 119.914 0.143 0.000 2.427 332 V HA 0.581 4.701 4.120 -0.000 0.000 0.286 332 V C 0.988 177.231 176.094 0.247 0.000 1.034 332 V CA -0.277 62.145 62.300 0.204 0.000 0.893 332 V CB 1.755 33.727 31.823 0.248 0.000 0.982 332 V HN 0.429 nan 8.190 nan 0.000 0.452 333 S N 5.085 120.859 115.700 0.123 0.000 2.564 333 S HA 0.407 4.877 4.470 -0.000 0.000 0.278 333 S C 0.250 174.784 174.600 -0.110 0.000 1.333 333 S CA -0.516 57.690 58.200 0.010 0.000 1.048 333 S CB 0.479 63.677 63.200 -0.004 0.000 0.900 333 S HN 0.616 nan 8.310 nan 0.000 0.505 334 R N 0.751 121.061 120.500 -0.316 0.000 2.607 334 R HA 0.500 4.840 4.340 -0.000 0.000 0.261 334 R C 1.147 177.284 176.300 -0.271 0.000 1.051 334 R CA -0.666 55.094 56.100 -0.567 0.000 1.110 334 R CB 0.306 30.163 30.300 -0.738 0.000 1.158 334 R HN 0.736 nan 8.270 nan 0.000 0.543 335 G N 0.000 108.659 108.800 -0.235 0.000 5.446 335 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 335 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 335 G CA 0.000 45.027 45.100 -0.121 0.000 0.502 335 G HN 0.000 nan 8.290 nan 0.000 0.925