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 1r0b_1_B DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.545 177.584 -0.065 0.000 1.274 1 A CA 0.000 51.921 52.037 -0.193 0.000 0.836 1 A CB 0.000 18.896 19.000 -0.174 0.000 0.831 2 N N 2.725 121.398 118.700 -0.044 0.000 2.344 2 N HA 0.307 5.046 4.740 -0.003 0.000 0.236 2 N C -1.707 173.840 175.510 0.061 0.000 1.279 2 N CA -0.537 52.524 53.050 0.019 0.000 0.882 2 N CB 0.189 38.697 38.487 0.035 0.000 1.110 2 N HN 0.198 nan 8.380 nan 0.000 0.436 3 P HA -0.134 nan 4.420 nan 0.000 0.223 3 P C 0.165 177.505 177.300 0.067 0.000 1.140 3 P CA 1.270 64.402 63.100 0.053 0.000 0.783 3 P CB 0.100 31.826 31.700 0.042 0.000 0.759 4 L N -4.851 116.427 121.223 0.091 0.000 3.135 4 L HA 0.231 4.570 4.340 -0.003 0.000 0.279 4 L C 0.316 177.247 176.870 0.102 0.000 1.200 4 L CA -0.797 54.093 54.840 0.082 0.000 1.016 4 L CB -0.035 42.070 42.059 0.075 0.000 1.391 4 L HN -0.115 nan 8.230 nan 0.000 0.588 5 Y N 2.749 123.048 120.300 -0.001 0.000 2.620 5 Y HA -0.072 4.476 4.550 -0.003 0.000 0.330 5 Y C 1.171 177.053 175.900 -0.030 0.000 1.186 5 Y CA 0.129 58.225 58.100 -0.007 0.000 1.467 5 Y CB 0.367 38.825 38.460 -0.004 0.000 1.262 5 Y HN 0.200 nan 8.280 nan 0.000 0.550 6 Q N 1.682 121.151 119.800 -0.552 0.000 2.422 6 Q HA -0.283 4.055 4.340 -0.003 0.000 0.245 6 Q C -0.471 175.334 176.000 -0.326 0.000 0.922 6 Q CA 1.137 56.649 55.803 -0.485 0.000 1.192 6 Q CB -1.075 27.328 28.738 -0.558 0.000 1.641 6 Q HN 0.604 nan 8.270 nan 0.000 0.552 7 K N 0.779 121.052 120.400 -0.211 0.000 2.087 7 K HA 0.379 4.697 4.320 -0.003 0.000 0.255 7 K C 0.295 176.783 176.600 -0.186 0.000 0.988 7 K CA -0.491 55.681 56.287 -0.190 0.000 0.915 7 K CB 0.646 33.115 32.500 -0.052 0.000 1.043 7 K HN 0.096 nan 8.250 nan 0.000 0.457 8 H N 1.221 120.283 119.070 -0.014 0.000 2.481 8 H HA 0.282 4.836 4.556 -0.003 0.000 0.339 8 H C -0.004 175.328 175.328 0.008 0.000 1.131 8 H CA -0.364 55.678 56.048 -0.010 0.000 1.301 8 H CB 0.980 30.729 29.762 -0.021 0.000 1.476 8 H HN 0.203 nan 8.280 nan 0.000 0.529 9 I N 4.566 125.231 120.570 0.158 0.000 2.557 9 I HA 0.031 4.199 4.170 -0.003 0.000 0.277 9 I C 0.730 176.893 176.117 0.078 0.000 1.106 9 I CA -0.094 61.273 61.300 0.111 0.000 1.180 9 I CB 0.113 38.186 38.000 0.122 0.000 1.392 9 I HN 0.466 nan 8.210 nan 0.000 0.506 10 I N 1.184 121.789 120.570 0.058 0.000 3.445 10 I HA 0.143 4.311 4.170 -0.003 0.000 0.288 10 I C 0.911 177.042 176.117 0.023 0.000 1.198 10 I CA 0.731 62.039 61.300 0.013 0.000 1.417 10 I CB 0.215 38.199 38.000 -0.026 0.000 1.205 10 I HN 0.386 nan 8.210 nan 0.000 0.448 11 S N 1.025 116.747 115.700 0.036 0.000 2.668 11 S HA 0.401 4.869 4.470 -0.003 0.000 0.277 11 S C 0.957 175.587 174.600 0.051 0.000 1.170 11 S CA -0.573 57.651 58.200 0.040 0.000 0.994 11 S CB 0.908 64.115 63.200 0.012 0.000 1.051 11 S HN 0.035 nan 8.310 nan 0.000 0.484 12 I N 4.467 125.078 120.570 0.070 0.000 2.229 12 I HA -0.242 3.926 4.170 -0.003 0.000 0.250 12 I C 2.362 178.505 176.117 0.044 0.000 1.096 12 I CA 1.687 63.028 61.300 0.069 0.000 1.358 12 I CB -1.277 36.772 38.000 0.081 0.000 1.047 12 I HN 0.819 nan 8.210 nan 0.000 0.422 13 N N 0.507 119.229 118.700 0.036 0.000 2.348 13 N HA -0.188 4.551 4.740 -0.003 0.000 0.185 13 N C 0.896 176.411 175.510 0.007 0.000 1.019 13 N CA 0.875 53.936 53.050 0.018 0.000 0.880 13 N CB 0.125 38.619 38.487 0.011 0.000 0.965 13 N HN 0.342 nan 8.380 nan 0.000 0.437 14 D N 0.006 120.415 120.400 0.014 0.000 2.339 14 D HA 0.125 4.764 4.640 -0.003 0.000 0.217 14 D C 0.076 176.386 176.300 0.017 0.000 1.050 14 D CA 0.247 54.254 54.000 0.012 0.000 0.856 14 D CB 0.663 41.473 40.800 0.016 0.000 0.922 14 D HN 0.297 nan 8.370 nan 0.000 0.518 15 L N 0.356 121.592 121.223 0.022 0.000 2.322 15 L HA 0.350 4.688 4.340 -0.003 0.000 0.269 15 L C 0.614 177.484 176.870 0.001 0.000 1.012 15 L CA -0.754 54.099 54.840 0.022 0.000 0.815 15 L CB 1.847 43.932 42.059 0.043 0.000 1.295 15 L HN -0.174 nan 8.230 nan 0.000 0.438 16 S N -0.134 115.563 115.700 -0.005 0.000 2.638 16 S HA 0.384 4.852 4.470 -0.003 0.000 0.298 16 S C 0.639 175.205 174.600 -0.056 0.000 1.111 16 S CA -0.797 57.383 58.200 -0.034 0.000 1.027 16 S CB 2.080 65.264 63.200 -0.026 0.000 1.064 16 S HN 0.685 nan 8.310 nan 0.000 0.525 17 R N 1.041 121.465 120.500 -0.128 0.000 2.113 17 R HA -0.200 4.138 4.340 -0.003 0.000 0.244 17 R C 1.028 177.287 176.300 -0.068 0.000 1.142 17 R CA 2.626 58.598 56.100 -0.213 0.000 0.953 17 R CB -1.048 29.056 30.300 -0.325 0.000 0.860 17 R HN 0.800 nan 8.270 nan 0.000 0.438 18 D N 0.327 120.707 120.400 -0.033 0.000 2.104 18 D HA -0.167 4.471 4.640 -0.003 0.000 0.194 18 D C 1.459 177.782 176.300 0.039 0.000 0.994 18 D CA 1.711 55.719 54.000 0.013 0.000 0.830 18 D CB -0.340 40.465 40.800 0.008 0.000 0.959 18 D HN 0.338 nan 8.370 nan 0.000 0.452 19 D N 0.152 120.572 120.400 0.033 0.000 2.103 19 D HA -0.141 4.497 4.640 -0.003 0.000 0.190 19 D C 2.397 178.746 176.300 0.081 0.000 0.997 19 D CA 0.684 54.716 54.000 0.053 0.000 0.833 19 D CB -0.410 40.418 40.800 0.046 0.000 0.961 19 D HN 0.228 nan 8.370 nan 0.000 0.447 20 L N 0.889 122.166 121.223 0.091 0.000 1.990 20 L HA -0.231 4.108 4.340 -0.003 0.000 0.213 20 L C 2.194 179.171 176.870 0.177 0.000 1.072 20 L CA 1.352 56.281 54.840 0.148 0.000 0.755 20 L CB -0.698 41.475 42.059 0.190 0.000 0.889 20 L HN 0.073 nan 8.230 nan 0.000 0.432 21 N N -0.160 118.649 118.700 0.182 0.000 2.149 21 N HA -0.233 4.505 4.740 -0.003 0.000 0.188 21 N C 1.814 177.404 175.510 0.134 0.000 1.019 21 N CA 0.891 54.048 53.050 0.179 0.000 0.857 21 N CB -0.141 38.444 38.487 0.163 0.000 0.997 21 N HN 0.161 nan 8.380 nan 0.000 0.426 22 L N 1.151 122.439 121.223 0.108 0.000 2.042 22 L HA -0.120 4.219 4.340 -0.003 0.000 0.210 22 L C 1.942 178.872 176.870 0.100 0.000 1.076 22 L CA 1.393 56.287 54.840 0.091 0.000 0.749 22 L CB -0.476 41.628 42.059 0.075 0.000 0.893 22 L HN -0.052 nan 8.230 nan 0.000 0.432 23 V N -0.366 119.616 119.914 0.113 0.000 2.244 23 V HA -0.294 3.824 4.120 -0.003 0.000 0.244 23 V C 2.584 178.763 176.094 0.141 0.000 1.042 23 V CA 2.001 64.368 62.300 0.112 0.000 1.006 23 V CB -0.610 31.282 31.823 0.115 0.000 0.641 23 V HN 0.432 nan 8.190 nan 0.000 0.446 24 L N 0.166 121.504 121.223 0.192 0.000 2.081 24 L HA -0.238 4.101 4.340 -0.003 0.000 0.212 24 L C 2.708 179.720 176.870 0.237 0.000 1.080 24 L CA 1.654 56.665 54.840 0.285 0.000 0.754 24 L CB -0.850 41.362 42.059 0.256 0.000 0.893 24 L HN 0.405 nan 8.230 nan 0.000 0.433 25 A N -0.373 122.540 122.820 0.156 0.000 1.873 25 A HA -0.185 4.134 4.320 -0.003 0.000 0.215 25 A C 2.372 180.023 177.584 0.112 0.000 1.186 25 A CA 2.286 54.393 52.037 0.117 0.000 0.616 25 A CB -0.884 18.169 19.000 0.088 0.000 0.823 25 A HN 0.375 nan 8.150 nan 0.000 0.442 26 T N 0.424 115.038 114.554 0.101 0.000 2.708 26 T HA -0.010 4.338 4.350 -0.003 0.000 0.266 26 T C 2.249 177.001 174.700 0.086 0.000 1.037 26 T CA 1.584 63.733 62.100 0.081 0.000 1.146 26 T CB -0.554 68.355 68.868 0.068 0.000 0.865 26 T HN 0.605 nan 8.240 nan 0.000 0.435 27 A N 1.800 124.678 122.820 0.097 0.000 1.903 27 A HA -0.032 4.286 4.320 -0.003 0.000 0.219 27 A C 2.630 180.289 177.584 0.125 0.000 1.191 27 A CA 2.240 54.306 52.037 0.050 0.000 0.638 27 A CB -1.339 17.602 19.000 -0.098 0.000 0.823 27 A HN 0.534 nan 8.150 nan 0.000 0.451 28 A N -0.197 122.766 122.820 0.239 0.000 1.842 28 A HA -0.240 4.079 4.320 -0.003 0.000 0.217 28 A C 2.089 179.719 177.584 0.077 0.000 1.206 28 A CA 2.078 54.223 52.037 0.180 0.000 0.630 28 A CB -0.735 18.345 19.000 0.134 0.000 0.839 28 A HN 0.547 nan 8.150 nan 0.000 0.447 29 K N -0.458 119.983 120.400 0.068 0.000 2.077 29 K HA -0.177 4.141 4.320 -0.003 0.000 0.213 29 K C 1.667 178.293 176.600 0.043 0.000 1.051 29 K CA 1.675 57.989 56.287 0.046 0.000 0.929 29 K CB -0.614 31.913 32.500 0.045 0.000 0.715 29 K HN 0.480 nan 8.250 nan 0.000 0.451 30 L N 0.734 121.991 121.223 0.056 0.000 2.651 30 L HA -0.145 4.193 4.340 -0.003 0.000 0.236 30 L C 1.739 178.658 176.870 0.081 0.000 1.173 30 L CA 0.713 55.594 54.840 0.069 0.000 0.843 30 L CB -0.126 41.984 42.059 0.085 0.000 0.964 30 L HN 0.062 nan 8.230 nan 0.000 0.454 31 K N -0.892 119.524 120.400 0.028 0.000 2.469 31 K HA 0.271 4.589 4.320 -0.003 0.000 0.204 31 K C 0.761 177.359 176.600 -0.004 0.000 1.047 31 K CA 0.582 56.864 56.287 -0.008 0.000 1.072 31 K CB 0.557 32.921 32.500 -0.226 0.000 0.863 31 K HN 0.056 nan 8.250 nan 0.000 0.530 32 A N 0.598 123.425 122.820 0.013 0.000 2.011 32 A HA 0.151 4.469 4.320 -0.003 0.000 0.204 32 A C 0.048 177.644 177.584 0.021 0.000 1.520 32 A CA 0.331 52.375 52.037 0.012 0.000 0.819 32 A CB -0.070 18.937 19.000 0.011 0.000 1.087 32 A HN 0.337 nan 8.150 nan 0.000 0.526 33 N N 0.322 119.037 118.700 0.025 0.000 2.735 33 N HA 0.389 5.127 4.740 -0.003 0.000 0.312 33 N C -3.197 172.332 175.510 0.032 0.000 1.843 33 N CA -1.727 51.338 53.050 0.025 0.000 0.945 33 N CB -0.318 38.182 38.487 0.021 0.000 1.299 33 N HN 0.026 nan 8.380 nan 0.000 0.489 34 P HA -0.080 nan 4.420 nan 0.000 0.271 34 P C -0.561 176.761 177.300 0.037 0.000 1.197 34 P CA 0.522 63.652 63.100 0.049 0.000 0.777 34 P CB 0.389 32.124 31.700 0.058 0.000 0.827 35 Q N 1.856 121.677 119.800 0.035 0.000 3.429 35 Q HA 0.188 4.526 4.340 -0.003 0.000 0.237 35 Q C -2.071 173.943 176.000 0.024 0.000 0.932 35 Q CA -1.280 54.538 55.803 0.025 0.000 0.731 35 Q CB 1.102 29.853 28.738 0.021 0.000 1.383 35 Q HN 0.283 nan 8.270 nan 0.000 0.446 36 P HA -0.164 nan 4.420 nan 0.000 0.234 36 P C 0.220 177.532 177.300 0.020 0.000 1.162 36 P CA 1.176 64.291 63.100 0.026 0.000 0.759 36 P CB 0.366 32.081 31.700 0.026 0.000 0.813 37 E N -2.188 118.018 120.200 0.009 0.000 2.758 37 E HA 0.118 4.466 4.350 -0.003 0.000 0.215 37 E C 1.178 177.768 176.600 -0.018 0.000 0.985 37 E CA -0.361 56.035 56.400 -0.007 0.000 1.102 37 E CB -0.177 29.512 29.700 -0.018 0.000 1.042 37 E HN 0.138 nan 8.360 nan 0.000 0.480 38 L N 0.543 121.765 121.223 -0.001 0.000 1.956 38 L HA -0.105 4.233 4.340 -0.003 0.000 0.216 38 L C 1.177 178.047 176.870 0.001 0.000 1.073 38 L CA 1.920 56.761 54.840 0.003 0.000 0.762 38 L CB -0.195 41.875 42.059 0.017 0.000 0.889 38 L HN 0.114 nan 8.230 nan 0.000 0.433 39 L N 0.242 121.472 121.223 0.011 0.000 2.923 39 L HA 0.137 4.475 4.340 -0.003 0.000 0.231 39 L C 1.584 178.463 176.870 0.016 0.000 1.300 39 L CA -0.101 54.752 54.840 0.021 0.000 1.184 39 L CB -0.344 41.735 42.059 0.034 0.000 1.511 39 L HN 0.278 nan 8.230 nan 0.000 0.448 40 K N 0.458 120.836 120.400 -0.036 0.000 2.063 40 K HA -0.149 4.169 4.320 -0.003 0.000 0.208 40 K C 0.904 177.556 176.600 0.087 0.000 1.048 40 K CA 1.506 57.761 56.287 -0.053 0.000 0.928 40 K CB 0.072 32.427 32.500 -0.242 0.000 0.713 40 K HN 0.594 nan 8.250 nan 0.000 0.442 41 H N -0.190 118.902 119.070 0.035 0.000 2.488 41 H HA 0.178 4.732 4.556 -0.003 0.000 0.294 41 H C -0.563 174.786 175.328 0.035 0.000 1.088 41 H CA -0.791 55.278 56.048 0.034 0.000 1.086 41 H CB 0.621 30.403 29.762 0.033 0.000 1.569 41 H HN -0.118 nan 8.280 nan 0.000 0.548 42 K N 1.683 122.168 120.400 0.141 0.000 2.123 42 K HA 0.399 4.717 4.320 -0.003 0.000 0.259 42 K C -0.485 176.157 176.600 0.071 0.000 0.960 42 K CA -0.774 55.569 56.287 0.093 0.000 0.872 42 K CB 2.898 35.441 32.500 0.072 0.000 1.079 42 K HN -0.075 nan 8.250 nan 0.000 0.440 43 V N 4.404 124.354 119.914 0.061 0.000 2.444 43 V HA 0.470 4.588 4.120 -0.003 0.000 0.294 43 V C 0.048 176.169 176.094 0.045 0.000 1.022 43 V CA -0.808 61.520 62.300 0.047 0.000 0.850 43 V CB 1.399 33.253 31.823 0.052 0.000 0.992 43 V HN 0.576 nan 8.190 nan 0.000 0.426 44 I N 3.158 123.745 120.570 0.028 0.000 2.648 44 I HA 0.819 4.987 4.170 -0.003 0.000 0.304 44 I C 0.296 176.425 176.117 0.019 0.000 1.009 44 I CA -0.774 60.545 61.300 0.032 0.000 1.114 44 I CB 2.029 40.054 38.000 0.042 0.000 1.293 44 I HN 0.653 nan 8.210 nan 0.000 0.449 45 A N 2.855 125.683 122.820 0.014 0.000 2.287 45 A HA 0.537 4.855 4.320 -0.003 0.000 0.317 45 A C -0.337 177.213 177.584 -0.058 0.000 1.220 45 A CA -0.412 51.619 52.037 -0.011 0.000 0.835 45 A CB 1.200 20.212 19.000 0.019 0.000 1.180 45 A HN 0.598 nan 8.150 nan 0.000 0.500 46 S N 2.110 117.756 115.700 -0.091 0.000 2.543 46 S HA 0.341 4.810 4.470 -0.003 0.000 0.299 46 S C -0.453 174.029 174.600 -0.197 0.000 1.125 46 S CA -0.458 57.703 58.200 -0.064 0.000 1.098 46 S CB -0.824 62.319 63.200 -0.095 0.000 1.063 46 S HN 0.705 nan 8.310 nan 0.000 0.493 47 C N 6.535 125.681 119.300 -0.256 0.000 2.125 47 C HA 0.466 4.924 4.460 -0.003 0.000 0.355 47 C C -0.382 174.400 174.990 -0.346 0.000 1.047 47 C CA -0.963 57.572 59.018 -0.805 0.000 1.501 47 C CB -2.148 25.280 27.740 -0.520 0.000 1.783 47 C HN 0.766 nan 8.230 nan 0.000 0.455 48 F N 2.581 122.200 119.950 -0.552 0.000 2.334 48 F HA 0.352 4.877 4.527 -0.003 0.000 0.365 48 F C 0.709 176.492 175.800 -0.029 0.000 1.124 48 F CA -1.190 56.729 58.000 -0.136 0.000 1.166 48 F CB 0.086 39.029 39.000 -0.095 0.000 1.355 48 F HN 0.499 nan 8.300 nan 0.000 0.532 49 F N 0.474 120.490 119.950 0.110 0.000 2.811 49 F HA 0.111 4.636 4.527 -0.003 0.000 0.301 49 F C 0.944 176.738 175.800 -0.010 0.000 1.151 49 F CA 0.079 58.118 58.000 0.065 0.000 1.412 49 F CB -0.314 38.578 39.000 -0.180 0.000 1.113 49 F HN 0.347 nan 8.300 nan 0.000 0.579 50 E N -0.278 120.034 120.200 0.186 0.000 2.393 50 E HA 0.676 5.024 4.350 -0.003 0.000 0.273 50 E C -0.784 175.924 176.600 0.180 0.000 0.918 50 E CA -1.068 55.408 56.400 0.127 0.000 0.773 50 E CB 1.872 31.611 29.700 0.066 0.000 1.275 50 E HN -0.029 nan 8.360 nan 0.000 0.451 51 A N 1.632 124.532 122.820 0.133 0.000 2.466 51 A HA 0.489 4.808 4.320 -0.003 0.000 0.238 51 A C -0.184 177.506 177.584 0.177 0.000 1.074 51 A CA 0.631 52.748 52.037 0.134 0.000 0.774 51 A CB 0.508 19.561 19.000 0.088 0.000 1.015 51 A HN 0.424 nan 8.150 nan 0.000 0.498 52 S N -0.100 115.700 115.700 0.166 0.000 2.608 52 S HA 0.518 4.986 4.470 -0.003 0.000 0.285 52 S C 0.039 174.696 174.600 0.095 0.000 1.108 52 S CA 0.198 58.509 58.200 0.184 0.000 0.858 52 S CB 0.816 64.237 63.200 0.368 0.000 1.077 52 S HN 0.863 nan 8.310 nan 0.000 0.450 53 T N 3.075 117.687 114.554 0.096 0.000 3.250 53 T HA 0.229 4.577 4.350 -0.003 0.000 0.265 53 T C 1.606 176.348 174.700 0.070 0.000 0.973 53 T CA 0.137 62.272 62.100 0.058 0.000 1.040 53 T CB -0.077 68.827 68.868 0.060 0.000 1.167 53 T HN 0.489 nan 8.240 nan 0.000 0.471 54 R N 1.367 121.932 120.500 0.108 0.000 2.065 54 R HA 0.107 4.446 4.340 -0.003 0.000 0.224 54 R C 2.621 179.015 176.300 0.157 0.000 1.161 54 R CA 1.979 58.149 56.100 0.116 0.000 0.923 54 R CB -1.086 29.289 30.300 0.124 0.000 0.822 54 R HN 0.194 nan 8.270 nan 0.000 0.437 55 T N 0.853 115.556 114.554 0.248 0.000 2.536 55 T HA -0.307 4.041 4.350 -0.003 0.000 0.263 55 T C 1.819 176.741 174.700 0.369 0.000 1.115 55 T CA 2.065 64.392 62.100 0.379 0.000 1.180 55 T CB -0.380 68.781 68.868 0.489 0.000 0.864 55 T HN 0.274 nan 8.240 nan 0.000 0.419 56 R N 0.534 121.165 120.500 0.218 0.000 2.091 56 R HA -0.036 4.302 4.340 -0.003 0.000 0.238 56 R C 2.516 178.747 176.300 -0.115 0.000 1.136 56 R CA 1.259 57.182 56.100 -0.294 0.000 0.959 56 R CB -0.392 29.253 30.300 -1.091 0.000 0.856 56 R HN 0.405 nan 8.270 nan 0.000 0.437 57 L N 0.292 121.491 121.223 -0.040 0.000 2.044 57 L HA -0.123 4.215 4.340 -0.003 0.000 0.205 57 L C 2.699 179.582 176.870 0.021 0.000 1.075 57 L CA 1.539 56.369 54.840 -0.016 0.000 0.747 57 L CB -0.548 41.505 42.059 -0.010 0.000 0.903 57 L HN 0.369 nan 8.230 nan 0.000 0.435 58 S N -0.336 115.388 115.700 0.040 0.000 2.368 58 S HA -0.228 4.241 4.470 -0.003 0.000 0.225 58 S C 1.988 176.572 174.600 -0.027 0.000 1.030 58 S CA 0.924 59.117 58.200 -0.011 0.000 0.999 58 S CB -0.961 62.228 63.200 -0.017 0.000 0.844 58 S HN 0.302 nan 8.310 nan 0.000 0.459 59 F N 2.283 122.239 119.950 0.009 0.000 2.134 59 F HA -0.055 4.470 4.527 -0.003 0.000 0.299 59 F C 2.655 178.443 175.800 -0.020 0.000 1.097 59 F CA 1.872 59.887 58.000 0.024 0.000 1.264 59 F CB -0.100 38.965 39.000 0.107 0.000 1.001 59 F HN 0.256 nan 8.300 nan 0.000 0.479 60 E N -1.028 119.279 120.200 0.179 0.000 2.072 60 E HA -0.146 4.202 4.350 -0.003 0.000 0.190 60 E C 2.078 178.700 176.600 0.037 0.000 0.982 60 E CA 1.546 57.991 56.400 0.075 0.000 0.803 60 E CB -0.238 29.478 29.700 0.027 0.000 0.755 60 E HN 0.289 nan 8.360 nan 0.000 0.453 61 T N 0.754 115.340 114.554 0.053 0.000 2.699 61 T HA -0.182 4.166 4.350 -0.003 0.000 0.268 61 T C 2.101 176.800 174.700 -0.002 0.000 1.036 61 T CA 1.552 63.684 62.100 0.054 0.000 1.147 61 T CB -0.251 68.611 68.868 -0.009 0.000 0.862 61 T HN 0.049 nan 8.240 nan 0.000 0.446 62 S N 1.125 116.771 115.700 -0.090 0.000 2.368 62 S HA -0.053 4.416 4.470 -0.003 0.000 0.225 62 S C 2.118 176.670 174.600 -0.081 0.000 1.030 62 S CA 1.212 59.331 58.200 -0.135 0.000 0.999 62 S CB -0.418 62.625 63.200 -0.261 0.000 0.844 62 S HN 0.441 nan 8.310 nan 0.000 0.459 63 M N 0.610 120.161 119.600 -0.081 0.000 2.106 63 M HA -0.178 4.301 4.480 -0.003 0.000 0.259 63 M C 2.087 178.317 176.300 -0.116 0.000 1.068 63 M CA 1.465 56.707 55.300 -0.097 0.000 1.100 63 M CB -0.631 31.891 32.600 -0.131 0.000 1.351 63 M HN 0.353 nan 8.290 nan 0.000 0.404 64 H N -0.204 118.867 119.070 0.001 0.000 2.395 64 H HA 0.037 4.591 4.556 -0.003 0.000 0.299 64 H C 2.041 177.365 175.328 -0.006 0.000 1.070 64 H CA 1.059 57.107 56.048 0.000 0.000 1.356 64 H CB -0.163 29.596 29.762 -0.006 0.000 1.401 64 H HN 0.238 nan 8.280 nan 0.000 0.524 65 R N 0.764 121.317 120.500 0.089 0.000 2.341 65 R HA 0.004 4.343 4.340 -0.003 0.000 0.213 65 R C 1.548 177.867 176.300 0.032 0.000 1.082 65 R CA 0.304 56.429 56.100 0.042 0.000 1.017 65 R CB -0.234 30.066 30.300 0.001 0.000 0.860 65 R HN 0.356 nan 8.270 nan 0.000 0.473 66 L N -0.768 120.472 121.223 0.027 0.000 2.808 66 L HA 0.250 4.589 4.340 -0.003 0.000 0.246 66 L C 0.703 177.590 176.870 0.028 0.000 1.153 66 L CA 0.151 55.003 54.840 0.020 0.000 0.956 66 L CB 0.418 42.481 42.059 0.007 0.000 1.270 66 L HN 0.256 nan 8.230 nan 0.000 0.528 67 G N 1.130 109.960 108.800 0.051 0.000 2.176 67 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.252 67 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.252 67 G C 0.182 175.121 174.900 0.064 0.000 1.024 67 G CA 0.291 45.430 45.100 0.065 0.000 0.755 67 G HN 0.495 nan 8.290 nan 0.000 0.507 68 A N -0.508 122.332 122.820 0.033 0.000 2.337 68 A HA 0.915 5.233 4.320 -0.003 0.000 0.331 68 A C 0.573 178.135 177.584 -0.036 0.000 1.137 68 A CA 0.434 52.479 52.037 0.013 0.000 0.807 68 A CB 1.312 20.309 19.000 -0.005 0.000 1.250 68 A HN 0.889 nan 8.150 nan 0.000 0.468 69 S N -0.651 115.054 115.700 0.008 0.000 2.645 69 S HA 0.571 5.040 4.470 -0.003 0.000 0.266 69 S C -0.273 174.294 174.600 -0.056 0.000 1.258 69 S CA -0.382 57.828 58.200 0.015 0.000 0.990 69 S CB 1.145 64.378 63.200 0.056 0.000 0.967 69 S HN 0.647 nan 8.310 nan 0.000 0.556 70 V N 1.932 121.830 119.914 -0.027 0.000 2.638 70 V HA 0.672 4.790 4.120 -0.003 0.000 0.306 70 V C -0.687 175.412 176.094 0.007 0.000 1.052 70 V CA -0.686 61.591 62.300 -0.039 0.000 0.885 70 V CB 1.611 33.385 31.823 -0.081 0.000 0.999 70 V HN 0.751 nan 8.190 nan 0.000 0.424 71 V N 1.434 121.349 119.914 0.001 0.000 2.888 71 V HA 1.137 5.256 4.120 -0.003 0.000 0.309 71 V C -0.075 176.014 176.094 -0.007 0.000 1.114 71 V CA 0.373 62.681 62.300 0.013 0.000 0.940 71 V CB 1.346 33.188 31.823 0.031 0.000 1.021 71 V HN 1.322 nan 8.190 nan 0.000 0.426 72 G N 2.868 111.667 108.800 -0.002 0.000 2.485 72 G HA2 0.703 4.661 3.960 -0.003 0.000 0.182 72 G HA3 0.703 4.661 3.960 -0.003 0.000 0.182 72 G C -1.468 173.462 174.900 0.050 0.000 1.172 72 G CA 0.116 45.165 45.100 -0.084 0.000 0.996 72 G HN 2.136 nan 8.290 nan 0.000 0.496 73 F N -1.453 118.462 119.950 -0.057 0.000 2.669 73 F HA 0.687 5.213 4.527 -0.002 0.000 0.315 73 F C 0.294 176.040 175.800 -0.089 0.000 1.109 73 F CA -0.429 57.519 58.000 -0.087 0.000 1.028 73 F CB 1.167 40.091 39.000 -0.126 0.000 1.287 73 F HN 0.340 nan 8.300 nan 0.000 0.452 74 S N -0.105 115.679 115.700 0.139 0.000 2.548 74 S HA 0.128 4.596 4.470 -0.003 0.000 0.215 74 S C -0.433 174.251 174.600 0.141 0.000 0.976 74 S CA 0.563 58.805 58.200 0.070 0.000 0.908 74 S CB -0.199 62.992 63.200 -0.016 0.000 0.781 74 S HN 0.733 nan 8.310 nan 0.000 0.519 75 D N 0.727 121.223 120.400 0.160 0.000 2.616 75 D HA 0.263 4.901 4.640 -0.003 0.000 0.238 75 D C 0.780 177.052 176.300 -0.046 0.000 1.354 75 D CA -0.327 53.716 54.000 0.071 0.000 0.970 75 D CB 1.291 42.107 40.800 0.026 0.000 1.369 75 D HN -0.058 nan 8.370 nan 0.000 0.585 76 S N 2.319 117.955 115.700 -0.106 0.000 2.520 76 S HA -0.188 4.280 4.470 -0.003 0.000 0.249 76 S C 1.955 176.411 174.600 -0.240 0.000 0.983 76 S CA 0.763 58.762 58.200 -0.335 0.000 0.958 76 S CB -0.267 62.855 63.200 -0.129 0.000 0.750 76 S HN 0.515 nan 8.310 nan 0.000 0.527 77 A N 3.051 125.792 122.820 -0.133 0.000 1.969 77 A HA -0.087 4.231 4.320 -0.003 0.000 0.218 77 A C 1.777 179.293 177.584 -0.113 0.000 1.169 77 A CA 1.343 53.323 52.037 -0.095 0.000 0.635 77 A CB -0.756 18.213 19.000 -0.051 0.000 0.810 77 A HN 0.829 nan 8.150 nan 0.000 0.445 78 N N -0.365 118.249 118.700 -0.143 0.000 2.251 78 N HA 0.085 4.823 4.740 -0.003 0.000 0.217 78 N C 0.298 175.701 175.510 -0.179 0.000 1.124 78 N CA 0.584 53.559 53.050 -0.125 0.000 0.843 78 N CB -0.309 38.127 38.487 -0.084 0.000 1.024 78 N HN 0.370 nan 8.380 nan 0.000 0.501 79 T N -3.740 110.650 114.554 -0.273 0.000 2.910 79 T HA 0.394 4.742 4.350 -0.003 0.000 0.279 79 T C 0.893 175.481 174.700 -0.187 0.000 0.989 79 T CA -0.493 61.415 62.100 -0.320 0.000 0.968 79 T CB 1.043 69.541 68.868 -0.617 0.000 1.135 79 T HN 0.083 nan 8.240 nan 0.000 0.562 80 S N -0.191 115.425 115.700 -0.141 0.000 2.575 80 S HA 0.081 4.549 4.470 -0.003 0.000 0.215 80 S C 1.448 176.009 174.600 -0.064 0.000 0.966 80 S CA -0.329 57.823 58.200 -0.080 0.000 0.911 80 S CB -0.446 62.727 63.200 -0.046 0.000 0.780 80 S HN 0.574 nan 8.310 nan 0.000 0.514 81 L N 1.707 122.880 121.223 -0.084 0.000 2.509 81 L HA 0.457 4.795 4.340 -0.003 0.000 0.222 81 L C 1.516 178.365 176.870 -0.034 0.000 1.123 81 L CA 0.931 55.756 54.840 -0.026 0.000 0.856 81 L CB -0.755 41.329 42.059 0.042 0.000 0.985 81 L HN 0.273 nan 8.230 nan 0.000 0.456 82 G N -0.843 107.909 108.800 -0.080 0.000 2.765 82 G HA2 0.004 3.962 3.960 -0.003 0.000 0.218 82 G HA3 0.004 3.962 3.960 -0.003 0.000 0.218 82 G C 1.193 176.062 174.900 -0.052 0.000 1.271 82 G CA -0.112 44.947 45.100 -0.068 0.000 0.865 82 G HN 0.143 nan 8.290 nan 0.000 0.604 83 K N 0.812 121.176 120.400 -0.060 0.000 2.288 83 K HA 0.080 4.398 4.320 -0.003 0.000 0.201 83 K C 1.382 177.962 176.600 -0.034 0.000 1.048 83 K CA 0.654 56.915 56.287 -0.044 0.000 0.956 83 K CB 0.159 32.631 32.500 -0.046 0.000 0.746 83 K HN 0.292 nan 8.250 nan 0.000 0.461 84 K N -0.228 120.151 120.400 -0.035 0.000 2.438 84 K HA 0.148 4.467 4.320 -0.003 0.000 0.205 84 K C 0.124 176.711 176.600 -0.022 0.000 1.033 84 K CA 0.152 56.423 56.287 -0.026 0.000 1.089 84 K CB 1.090 33.575 32.500 -0.025 0.000 0.857 84 K HN 0.143 nan 8.250 nan 0.000 0.522 85 G N 2.999 111.786 108.800 -0.022 0.000 2.370 85 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.293 85 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.293 85 G C -0.520 174.369 174.900 -0.018 0.000 0.992 85 G CA 0.416 45.505 45.100 -0.017 0.000 1.247 85 G HN 0.460 nan 8.290 nan 0.000 0.505 86 E N 0.599 120.788 120.200 -0.018 0.000 2.183 86 E HA 0.582 4.930 4.350 -0.003 0.000 0.271 86 E C 1.145 177.733 176.600 -0.021 0.000 0.919 86 E CA -0.183 56.204 56.400 -0.022 0.000 0.781 86 E CB 0.939 30.626 29.700 -0.021 0.000 1.140 86 E HN 0.483 nan 8.360 nan 0.000 0.402 87 T N 1.549 116.076 114.554 -0.044 0.000 2.855 87 T HA -0.072 4.277 4.350 -0.003 0.000 0.322 87 T C 1.118 175.779 174.700 -0.066 0.000 1.088 87 T CA -0.351 61.710 62.100 -0.065 0.000 1.104 87 T CB 0.654 69.453 68.868 -0.114 0.000 0.996 87 T HN 0.549 nan 8.240 nan 0.000 0.549 88 L N 2.137 123.316 121.223 -0.073 0.000 2.291 88 L HA 0.240 4.578 4.340 -0.003 0.000 0.214 88 L C 2.566 179.336 176.870 -0.167 0.000 1.120 88 L CA 1.890 56.692 54.840 -0.064 0.000 0.799 88 L CB -1.189 40.807 42.059 -0.104 0.000 0.925 88 L HN 0.930 nan 8.230 nan 0.000 0.446 89 A N -0.864 121.756 122.820 -0.335 0.000 1.897 89 A HA -0.142 4.176 4.320 -0.003 0.000 0.215 89 A C 1.907 179.162 177.584 -0.548 0.000 1.181 89 A CA 1.579 53.178 52.037 -0.729 0.000 0.620 89 A CB -0.624 17.604 19.000 -1.286 0.000 0.821 89 A HN 0.449 nan 8.150 nan 0.000 0.443 90 D N -0.710 119.491 120.400 -0.331 0.000 2.224 90 D HA -0.041 4.597 4.640 -0.003 0.000 0.205 90 D C 1.923 178.162 176.300 -0.102 0.000 0.965 90 D CA 1.543 55.429 54.000 -0.190 0.000 0.852 90 D CB -0.251 40.475 40.800 -0.123 0.000 0.947 90 D HN 0.394 nan 8.370 nan 0.000 0.494 91 T N 0.732 115.250 114.554 -0.059 0.000 2.777 91 T HA -0.080 4.268 4.350 -0.003 0.000 0.266 91 T C 1.879 176.606 174.700 0.046 0.000 1.040 91 T CA 0.467 62.592 62.100 0.042 0.000 1.141 91 T CB 0.082 69.042 68.868 0.153 0.000 0.868 91 T HN 0.075 nan 8.240 nan 0.000 0.444 92 I N 1.577 122.150 120.570 0.005 0.000 2.133 92 I HA -0.075 4.093 4.170 -0.003 0.000 0.238 92 I C 2.643 178.751 176.117 -0.015 0.000 1.074 92 I CA 1.135 62.447 61.300 0.020 0.000 1.342 92 I CB -1.550 36.463 38.000 0.023 0.000 1.053 92 I HN 0.161 nan 8.210 nan 0.000 0.404 93 S N 0.807 116.486 115.700 -0.034 0.000 2.444 93 S HA -0.152 4.316 4.470 -0.003 0.000 0.244 93 S C 1.973 176.516 174.600 -0.095 0.000 1.025 93 S CA 1.738 59.929 58.200 -0.015 0.000 0.995 93 S CB -0.402 62.794 63.200 -0.007 0.000 0.781 93 S HN 0.479 nan 8.310 nan 0.000 0.496 94 V N -0.812 119.011 119.914 -0.152 0.000 2.581 94 V HA 0.167 4.285 4.120 -0.003 0.000 0.240 94 V C 1.857 177.573 176.094 -0.629 0.000 1.054 94 V CA 0.516 62.615 62.300 -0.335 0.000 1.076 94 V CB -0.864 30.825 31.823 -0.224 0.000 0.748 94 V HN 0.374 nan 8.190 nan 0.000 0.474 95 I N 2.828 123.208 120.570 -0.316 0.000 2.315 95 I HA -0.234 3.935 4.170 -0.003 0.000 0.251 95 I C 2.673 178.684 176.117 -0.177 0.000 1.125 95 I CA 2.116 63.306 61.300 -0.183 0.000 1.392 95 I CB -0.375 37.669 38.000 0.074 0.000 1.065 95 I HN 0.573 nan 8.210 nan 0.000 0.424 96 S N -0.508 115.107 115.700 -0.142 0.000 2.595 96 S HA -0.089 4.380 4.470 -0.003 0.000 0.235 96 S C 1.537 176.083 174.600 -0.090 0.000 0.974 96 S CA 1.024 59.184 58.200 -0.066 0.000 0.942 96 S CB -0.759 62.431 63.200 -0.016 0.000 0.766 96 S HN 0.588 nan 8.310 nan 0.000 0.536 97 T N -2.928 111.486 114.554 -0.234 0.000 3.129 97 T HA 0.388 4.736 4.350 -0.003 0.000 0.267 97 T C 0.611 175.339 174.700 0.047 0.000 1.018 97 T CA -0.453 61.567 62.100 -0.134 0.000 0.903 97 T CB -0.223 68.542 68.868 -0.171 0.000 1.067 97 T HN 0.345 nan 8.240 nan 0.000 0.549 98 Y N 1.325 121.648 120.300 0.037 0.000 2.678 98 Y HA 0.469 5.017 4.550 -0.003 0.000 0.274 98 Y C 1.216 177.135 175.900 0.031 0.000 1.114 98 Y CA -0.951 57.169 58.100 0.033 0.000 1.274 98 Y CB -0.283 38.200 38.460 0.037 0.000 1.438 98 Y HN 0.271 nan 8.280 nan 0.000 0.493 99 V N -1.228 118.805 119.914 0.199 0.000 3.096 99 V HA 0.432 4.551 4.120 -0.003 0.000 0.319 99 V C 0.449 176.589 176.094 0.077 0.000 1.082 99 V CA -0.646 61.725 62.300 0.119 0.000 1.022 99 V CB 1.681 33.565 31.823 0.101 0.000 1.103 99 V HN 0.165 nan 8.190 nan 0.000 0.455 100 D N 0.987 121.423 120.400 0.061 0.000 2.350 100 D HA 0.445 5.083 4.640 -0.003 0.000 0.213 100 D C 0.541 176.858 176.300 0.029 0.000 1.031 100 D CA 1.338 55.364 54.000 0.043 0.000 0.861 100 D CB 1.212 42.040 40.800 0.046 0.000 0.926 100 D HN 0.947 nan 8.370 nan 0.000 0.520 101 A N 0.651 123.494 122.820 0.038 0.000 2.582 101 A HA 0.532 4.850 4.320 -0.003 0.000 0.297 101 A C -1.421 176.182 177.584 0.033 0.000 1.059 101 A CA -0.633 51.426 52.037 0.036 0.000 0.705 101 A CB 1.082 20.109 19.000 0.044 0.000 1.279 101 A HN 0.008 nan 8.150 nan 0.000 0.404 102 I N 2.172 122.757 120.570 0.026 0.000 2.378 102 I HA 0.457 4.625 4.170 -0.003 0.000 0.291 102 I C -0.764 175.322 176.117 -0.051 0.000 0.992 102 I CA -0.976 60.324 61.300 0.000 0.000 1.154 102 I CB 1.831 39.842 38.000 0.017 0.000 1.315 102 I HN 0.323 nan 8.210 nan 0.000 0.448 103 V N 7.411 127.259 119.914 -0.111 0.000 2.357 103 V HA 0.459 4.577 4.120 -0.003 0.000 0.284 103 V C -0.097 175.861 176.094 -0.226 0.000 1.018 103 V CA -0.459 61.689 62.300 -0.253 0.000 0.841 103 V CB 1.612 33.160 31.823 -0.457 0.000 0.991 103 V HN 0.731 nan 8.190 nan 0.000 0.437 104 M N 5.909 125.352 119.600 -0.263 0.000 2.457 104 M HA 0.697 5.175 4.480 -0.003 0.000 0.300 104 M C -1.052 175.005 176.300 -0.405 0.000 1.141 104 M CA -0.717 54.438 55.300 -0.241 0.000 0.901 104 M CB 2.431 35.011 32.600 -0.034 0.000 1.687 104 M HN 0.671 nan 8.290 nan 0.000 0.449 105 R N 3.108 123.310 120.500 -0.496 0.000 2.534 105 R HA 0.502 4.840 4.340 -0.003 0.000 0.301 105 R C -1.899 174.359 176.300 -0.070 0.000 0.961 105 R CA -0.434 55.395 56.100 -0.452 0.000 0.871 105 R CB 1.297 31.107 30.300 -0.817 0.000 1.170 105 R HN 0.884 nan 8.270 nan 0.000 0.446 106 H N 4.395 123.365 119.070 -0.166 0.000 2.894 106 H HA 0.299 4.853 4.556 -0.003 0.000 0.367 106 H C -2.348 172.929 175.328 -0.085 0.000 1.144 106 H CA -2.049 53.914 56.048 -0.141 0.000 1.180 106 H CB 2.822 32.391 29.762 -0.322 0.000 1.758 106 H HN 0.404 nan 8.280 nan 0.000 0.541 107 P HA -0.113 nan 4.420 nan 0.000 0.216 107 P C -0.008 177.391 177.300 0.164 0.000 1.153 107 P CA 1.183 64.321 63.100 0.063 0.000 0.848 107 P CB 0.422 32.106 31.700 -0.026 0.000 0.787 108 Q N 0.363 120.377 119.800 0.357 0.000 2.312 108 Q HA 0.211 4.549 4.340 -0.003 0.000 0.236 108 Q C 0.008 176.012 176.000 0.006 0.000 0.965 108 Q CA -0.184 55.691 55.803 0.119 0.000 0.894 108 Q CB 0.139 28.906 28.738 0.048 0.000 1.225 108 Q HN 0.174 nan 8.270 nan 0.000 0.478 109 E N -0.139 120.051 120.200 -0.017 0.000 2.338 109 E HA 0.400 4.748 4.350 -0.003 0.000 0.272 109 E C 0.678 177.217 176.600 -0.101 0.000 1.029 109 E CA 0.813 57.190 56.400 -0.038 0.000 0.872 109 E CB 0.463 30.157 29.700 -0.010 0.000 1.015 109 E HN 0.796 nan 8.360 nan 0.000 0.417 110 G N 2.139 110.869 108.800 -0.116 0.000 2.159 110 G HA2 -0.365 3.593 3.960 -0.003 0.000 0.256 110 G HA3 -0.365 3.593 3.960 -0.003 0.000 0.256 110 G C 1.060 175.835 174.900 -0.208 0.000 0.977 110 G CA 0.505 45.520 45.100 -0.141 0.000 0.652 110 G HN 0.652 nan 8.290 nan 0.000 0.531 111 A N -0.067 122.563 122.820 -0.317 0.000 2.015 111 A HA 0.469 4.788 4.320 -0.003 0.000 0.219 111 A C 2.735 180.120 177.584 -0.333 0.000 1.163 111 A CA 2.387 54.124 52.037 -0.500 0.000 0.646 111 A CB -0.616 17.717 19.000 -1.111 0.000 0.806 111 A HN 1.753 nan 8.150 nan 0.000 0.448 112 A N 0.040 122.715 122.820 -0.241 0.000 1.854 112 A HA -0.055 4.263 4.320 -0.003 0.000 0.214 112 A C 2.153 179.631 177.584 -0.176 0.000 1.192 112 A CA 1.834 53.759 52.037 -0.186 0.000 0.611 112 A CB -0.472 18.438 19.000 -0.150 0.000 0.832 112 A HN 0.447 nan 8.150 nan 0.000 0.442 113 R N -0.302 120.104 120.500 -0.157 0.000 2.096 113 R HA -0.168 4.170 4.340 -0.003 0.000 0.240 113 R C 1.904 178.119 176.300 -0.141 0.000 1.139 113 R CA 1.971 57.983 56.100 -0.146 0.000 0.952 113 R CB -0.969 29.260 30.300 -0.118 0.000 0.854 113 R HN 0.432 nan 8.270 nan 0.000 0.436 114 L N 0.205 121.354 121.223 -0.123 0.000 1.989 114 L HA -0.029 4.309 4.340 -0.003 0.000 0.211 114 L C 2.124 179.009 176.870 0.025 0.000 1.071 114 L CA 2.414 57.222 54.840 -0.053 0.000 0.749 114 L CB -1.067 40.953 42.059 -0.064 0.000 0.890 114 L HN 0.292 nan 8.230 nan 0.000 0.431 115 A N -1.514 121.285 122.820 -0.035 0.000 2.186 115 A HA -0.194 4.124 4.320 -0.003 0.000 0.219 115 A C 2.220 179.792 177.584 -0.020 0.000 1.159 115 A CA 1.897 53.947 52.037 0.023 0.000 0.680 115 A CB -1.272 17.695 19.000 -0.054 0.000 0.787 115 A HN 0.683 nan 8.150 nan 0.000 0.467 116 T N -2.712 111.743 114.554 -0.165 0.000 3.043 116 T HA 0.009 4.358 4.350 -0.003 0.000 0.263 116 T C 1.208 175.796 174.700 -0.187 0.000 1.094 116 T CA 1.077 62.984 62.100 -0.321 0.000 1.127 116 T CB -0.264 68.223 68.868 -0.634 0.000 0.905 116 T HN 0.618 nan 8.240 nan 0.000 0.490 117 E N -0.228 119.856 120.200 -0.193 0.000 2.511 117 E HA 0.152 4.500 4.350 -0.003 0.000 0.196 117 E C 0.341 176.530 176.600 -0.686 0.000 1.066 117 E CA 0.399 56.558 56.400 -0.401 0.000 0.871 117 E CB -0.060 29.347 29.700 -0.487 0.000 0.863 117 E HN 0.619 nan 8.360 nan 0.000 0.520 118 F N -0.819 119.093 119.950 -0.063 0.000 2.671 118 F HA 0.039 4.565 4.527 -0.002 0.000 0.303 118 F C 1.177 176.957 175.800 -0.035 0.000 0.935 118 F CA -0.264 57.709 58.000 -0.046 0.000 1.136 118 F CB 0.412 39.382 39.000 -0.051 0.000 0.929 118 F HN -0.201 nan 8.300 nan 0.000 0.659 119 S N 1.499 117.281 115.700 0.138 0.000 3.900 119 S HA 0.397 4.865 4.470 -0.003 0.000 0.248 119 S C 0.707 175.349 174.600 0.071 0.000 1.310 119 S CA -0.221 58.029 58.200 0.084 0.000 0.915 119 S CB -0.711 62.530 63.200 0.068 0.000 1.588 119 S HN 0.308 nan 8.310 nan 0.000 0.472 120 G N 2.326 111.156 108.800 0.050 0.000 2.287 120 G HA2 0.052 4.010 3.960 -0.003 0.000 0.235 120 G HA3 0.052 4.010 3.960 -0.003 0.000 0.235 120 G C 0.680 175.600 174.900 0.033 0.000 1.258 120 G CA -0.493 44.627 45.100 0.033 0.000 0.884 120 G HN 0.756 nan 8.290 nan 0.000 0.518 121 N N -1.039 117.675 118.700 0.023 0.000 2.644 121 N HA -0.192 4.546 4.740 -0.003 0.000 0.248 121 N C -0.025 175.475 175.510 -0.017 0.000 1.150 121 N CA 1.316 54.358 53.050 -0.012 0.000 0.727 121 N CB -0.982 37.495 38.487 -0.016 0.000 1.091 121 N HN 0.389 nan 8.380 nan 0.000 0.556 122 V N 0.666 120.603 119.914 0.040 0.000 2.350 122 V HA 0.292 4.410 4.120 -0.003 0.000 0.285 122 V C -2.057 174.105 176.094 0.113 0.000 1.014 122 V CA -1.571 60.753 62.300 0.040 0.000 0.831 122 V CB 2.010 33.861 31.823 0.047 0.000 1.000 122 V HN -0.174 nan 8.190 nan 0.000 0.433 123 P HA 0.001 nan 4.420 nan 0.000 0.260 123 P C -0.519 176.910 177.300 0.215 0.000 1.172 123 P CA 0.411 63.563 63.100 0.086 0.000 0.760 123 P CB 0.428 32.107 31.700 -0.036 0.000 0.773 124 V N 6.167 126.332 119.914 0.419 0.000 2.328 124 V HA 0.226 4.344 4.120 -0.003 0.000 0.278 124 V C 0.280 176.414 176.094 0.067 0.000 1.021 124 V CA -0.368 61.992 62.300 0.100 0.000 0.838 124 V CB 0.841 32.584 31.823 -0.133 0.000 0.999 124 V HN 0.369 nan 8.190 nan 0.000 0.447 125 L N 4.544 125.770 121.223 0.006 0.000 2.255 125 L HA 0.434 4.773 4.340 -0.003 0.000 0.289 125 L C 0.278 177.085 176.870 -0.106 0.000 1.046 125 L CA -0.415 54.418 54.840 -0.012 0.000 0.816 125 L CB 1.071 43.120 42.059 -0.018 0.000 1.197 125 L HN 0.591 nan 8.230 nan 0.000 0.427 126 N N 2.809 121.467 118.700 -0.070 0.000 2.415 126 N HA 0.193 4.931 4.740 -0.003 0.000 0.250 126 N C 0.527 175.932 175.510 -0.175 0.000 1.127 126 N CA -0.034 52.940 53.050 -0.127 0.000 0.945 126 N CB 1.515 39.955 38.487 -0.079 0.000 1.196 126 N HN 0.661 nan 8.380 nan 0.000 0.499 127 A N 2.649 125.275 122.820 -0.325 0.000 2.278 127 A HA 0.434 4.753 4.320 -0.003 0.000 0.212 127 A C 0.836 178.036 177.584 -0.641 0.000 1.213 127 A CA 0.296 52.078 52.037 -0.426 0.000 0.840 127 A CB -0.464 18.199 19.000 -0.562 0.000 0.866 127 A HN 0.779 nan 8.150 nan 0.000 0.489 128 G N 0.058 108.559 108.800 -0.498 0.000 2.927 128 G HA2 0.158 4.116 3.960 -0.003 0.000 0.233 128 G HA3 0.158 4.116 3.960 -0.003 0.000 0.233 128 G C -1.247 173.540 174.900 -0.188 0.000 3.757 128 G CA -0.559 44.288 45.100 -0.421 0.000 0.546 128 G HN 0.074 nan 8.290 nan 0.000 0.384 129 D N 1.917 122.246 120.400 -0.118 0.000 2.416 129 D HA 0.403 5.041 4.640 -0.003 0.000 0.240 129 D C 1.482 177.782 176.300 -0.000 0.000 1.250 129 D CA 1.002 54.967 54.000 -0.059 0.000 0.967 129 D CB 0.272 41.045 40.800 -0.044 0.000 1.059 129 D HN 0.882 nan 8.370 nan 0.000 0.512 130 G N 3.645 112.456 108.800 0.018 0.000 2.866 130 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.339 130 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.339 130 G C 1.092 176.043 174.900 0.085 0.000 0.181 130 G CA 1.070 46.202 45.100 0.054 0.000 1.226 130 G HN 1.202 nan 8.290 nan 0.000 0.395 131 S N 0.216 115.978 115.700 0.103 0.000 3.123 131 S HA -0.378 4.091 4.470 -0.003 0.000 0.330 131 S C 0.977 175.707 174.600 0.216 0.000 1.248 131 S CA 2.049 60.342 58.200 0.155 0.000 1.000 131 S CB -1.579 61.778 63.200 0.261 0.000 1.049 131 S HN 1.397 nan 8.310 nan 0.000 0.658 132 N N 0.843 119.657 118.700 0.190 0.000 2.929 132 N HA 0.313 5.051 4.740 -0.003 0.000 0.301 132 N C -0.054 175.619 175.510 0.272 0.000 1.344 132 N CA -0.172 53.037 53.050 0.266 0.000 0.726 132 N CB 0.198 38.748 38.487 0.106 0.000 1.192 132 N HN 0.504 nan 8.380 nan 0.000 0.444 133 Q N -0.469 119.437 119.800 0.176 0.000 2.382 133 Q HA 0.115 4.453 4.340 -0.003 0.000 0.229 133 Q C -0.821 175.279 176.000 0.166 0.000 1.006 133 Q CA 0.121 56.028 55.803 0.173 0.000 0.916 133 Q CB 0.698 29.511 28.738 0.124 0.000 1.235 133 Q HN 0.534 nan 8.270 nan 0.000 0.512 134 H N 1.358 120.475 119.070 0.080 0.000 2.596 134 H HA 0.223 4.778 4.556 -0.003 0.000 0.240 134 H C -2.386 173.000 175.328 0.098 0.000 1.406 134 H CA -2.293 53.801 56.048 0.077 0.000 1.504 134 H CB 0.716 30.526 29.762 0.080 0.000 1.688 134 H HN 0.326 nan 8.280 nan 0.000 0.546 135 P HA -0.209 nan 4.420 nan 0.000 0.213 135 P C 1.715 179.167 177.300 0.255 0.000 1.176 135 P CA 3.129 66.364 63.100 0.226 0.000 0.919 135 P CB 0.103 31.905 31.700 0.170 0.000 0.791 136 T N -2.294 112.464 114.554 0.339 0.000 2.653 136 T HA -0.308 4.040 4.350 -0.003 0.000 0.268 136 T C 1.932 176.747 174.700 0.192 0.000 1.035 136 T CA 1.799 64.085 62.100 0.310 0.000 1.154 136 T CB -1.297 67.852 68.868 0.469 0.000 0.862 136 T HN 0.045 nan 8.240 nan 0.000 0.441 137 Q N 1.405 121.234 119.800 0.049 0.000 2.077 137 Q HA -0.117 4.221 4.340 -0.003 0.000 0.206 137 Q C 2.422 178.429 176.000 0.012 0.000 0.989 137 Q CA 2.482 58.173 55.803 -0.188 0.000 0.853 137 Q CB -1.304 26.970 28.738 -0.773 0.000 0.907 137 Q HN 0.629 nan 8.270 nan 0.000 0.418 138 T N 1.053 115.639 114.554 0.053 0.000 2.665 138 T HA -0.147 4.202 4.350 -0.003 0.000 0.268 138 T C 1.659 176.439 174.700 0.134 0.000 1.035 138 T CA 1.548 63.706 62.100 0.098 0.000 1.151 138 T CB -0.349 68.583 68.868 0.108 0.000 0.862 138 T HN 0.286 nan 8.240 nan 0.000 0.438 139 L N 0.580 121.888 121.223 0.141 0.000 2.187 139 L HA -0.098 4.241 4.340 -0.003 0.000 0.213 139 L C 2.359 179.339 176.870 0.183 0.000 1.100 139 L CA 1.012 55.947 54.840 0.158 0.000 0.765 139 L CB -0.838 41.298 42.059 0.129 0.000 0.904 139 L HN 0.314 nan 8.230 nan 0.000 0.437 140 L N -0.794 120.527 121.223 0.163 0.000 1.993 140 L HA -0.153 4.186 4.340 -0.003 0.000 0.206 140 L C 2.304 179.342 176.870 0.279 0.000 1.074 140 L CA 1.013 55.978 54.840 0.208 0.000 0.746 140 L CB -0.980 41.178 42.059 0.165 0.000 0.896 140 L HN 0.196 nan 8.230 nan 0.000 0.435 141 D N 0.928 121.466 120.400 0.231 0.000 2.191 141 D HA -0.242 4.397 4.640 -0.003 0.000 0.190 141 D C 2.334 178.745 176.300 0.185 0.000 1.007 141 D CA 1.572 55.711 54.000 0.232 0.000 0.865 141 D CB -0.513 40.399 40.800 0.187 0.000 0.929 141 D HN 0.293 nan 8.370 nan 0.000 0.447 142 L N -0.652 120.670 121.223 0.166 0.000 2.005 142 L HA -0.126 4.212 4.340 -0.003 0.000 0.207 142 L C 2.480 179.433 176.870 0.137 0.000 1.072 142 L CA 0.851 55.760 54.840 0.113 0.000 0.744 142 L CB -0.499 41.644 42.059 0.140 0.000 0.895 142 L HN -0.042 nan 8.230 nan 0.000 0.433 143 F N 0.746 120.743 119.950 0.080 0.000 2.250 143 F HA -0.235 4.290 4.527 -0.003 0.000 0.301 143 F C 2.335 178.199 175.800 0.107 0.000 1.077 143 F CA 1.801 59.853 58.000 0.087 0.000 1.348 143 F CB -0.162 38.910 39.000 0.120 0.000 1.040 143 F HN -0.034 nan 8.300 nan 0.000 0.509 144 T N 0.812 115.539 114.554 0.289 0.000 2.894 144 T HA -0.031 4.317 4.350 -0.003 0.000 0.258 144 T C 2.144 176.905 174.700 0.102 0.000 1.043 144 T CA 1.391 63.654 62.100 0.272 0.000 1.141 144 T CB -0.229 68.868 68.868 0.382 0.000 0.873 144 T HN 0.199 nan 8.240 nan 0.000 0.449 145 I N 1.304 121.915 120.570 0.069 0.000 2.142 145 I HA -0.220 3.948 4.170 -0.003 0.000 0.240 145 I C 2.792 178.848 176.117 -0.102 0.000 1.078 145 I CA 1.490 62.781 61.300 -0.015 0.000 1.343 145 I CB -0.408 37.577 38.000 -0.024 0.000 1.046 145 I HN 0.291 nan 8.210 nan 0.000 0.405 146 Q N 0.883 120.601 119.800 -0.136 0.000 2.437 146 Q HA -0.237 4.101 4.340 -0.003 0.000 0.210 146 Q C 1.938 177.804 176.000 -0.224 0.000 0.972 146 Q CA 1.214 56.903 55.803 -0.190 0.000 0.903 146 Q CB 0.066 28.680 28.738 -0.205 0.000 0.967 146 Q HN 0.557 nan 8.270 nan 0.000 0.486 147 E N -0.340 119.720 120.200 -0.234 0.000 2.102 147 E HA -0.108 4.240 4.350 -0.003 0.000 0.190 147 E C 1.602 178.086 176.600 -0.193 0.000 0.971 147 E CA 1.515 57.772 56.400 -0.237 0.000 0.821 147 E CB 0.101 29.672 29.700 -0.214 0.000 0.777 147 E HN 0.451 nan 8.360 nan 0.000 0.460 148 T N -1.818 112.597 114.554 -0.231 0.000 3.051 148 T HA 0.075 4.423 4.350 -0.003 0.000 0.255 148 T C 1.652 176.213 174.700 -0.233 0.000 1.085 148 T CA 0.116 62.013 62.100 -0.338 0.000 1.109 148 T CB 0.380 68.914 68.868 -0.557 0.000 0.921 148 T HN -0.014 nan 8.240 nan 0.000 0.488 149 Q N 0.395 120.089 119.800 -0.176 0.000 2.378 149 Q HA 0.343 4.681 4.340 -0.003 0.000 0.216 149 Q C 2.019 177.946 176.000 -0.121 0.000 0.892 149 Q CA 0.887 56.609 55.803 -0.134 0.000 0.931 149 Q CB 0.365 29.035 28.738 -0.114 0.000 1.086 149 Q HN 0.703 nan 8.270 nan 0.000 0.528 150 G N 2.284 111.003 108.800 -0.135 0.000 2.267 150 G HA2 -0.328 3.630 3.960 -0.003 0.000 0.257 150 G HA3 -0.328 3.630 3.960 -0.003 0.000 0.257 150 G C 0.335 175.165 174.900 -0.117 0.000 0.998 150 G CA 0.641 45.670 45.100 -0.118 0.000 0.620 150 G HN 0.424 nan 8.290 nan 0.000 0.529 151 R N -1.273 119.149 120.500 -0.131 0.000 2.764 151 R HA 0.788 5.126 4.340 -0.003 0.000 0.270 151 R C 0.079 176.248 176.300 -0.218 0.000 1.014 151 R CA -1.050 54.962 56.100 -0.146 0.000 0.904 151 R CB 0.629 30.866 30.300 -0.104 0.000 1.236 151 R HN 0.136 nan 8.270 nan 0.000 0.466 152 L N 0.339 121.366 121.223 -0.328 0.000 2.808 152 L HA 0.265 4.603 4.340 -0.003 0.000 0.246 152 L C -0.505 176.087 176.870 -0.462 0.000 1.153 152 L CA -0.138 54.355 54.840 -0.578 0.000 0.956 152 L CB 0.125 41.452 42.059 -1.221 0.000 1.270 152 L HN 0.703 nan 8.230 nan 0.000 0.528 153 D N -1.481 118.800 120.400 -0.198 0.000 2.490 153 D HA 0.191 4.829 4.640 -0.003 0.000 0.232 153 D C -0.700 175.557 176.300 -0.072 0.000 1.053 153 D CA -0.715 53.256 54.000 -0.048 0.000 0.914 153 D CB 1.159 41.993 40.800 0.057 0.000 1.431 153 D HN -0.166 nan 8.370 nan 0.000 0.483 154 N N 0.040 118.696 118.700 -0.075 0.000 2.525 154 N HA -0.144 4.594 4.740 -0.003 0.000 0.283 154 N C -1.069 174.386 175.510 -0.091 0.000 1.259 154 N CA 0.588 53.587 53.050 -0.086 0.000 0.689 154 N CB -0.805 37.658 38.487 -0.041 0.000 0.899 154 N HN 0.493 nan 8.380 nan 0.000 0.541 155 L N 1.053 122.177 121.223 -0.166 0.000 2.506 155 L HA 0.278 4.616 4.340 -0.003 0.000 0.257 155 L C -0.530 176.195 176.870 -0.242 0.000 0.964 155 L CA -0.707 54.062 54.840 -0.117 0.000 0.836 155 L CB 1.849 43.829 42.059 -0.132 0.000 1.384 155 L HN 0.245 nan 8.230 nan 0.000 0.410 156 H N 1.127 120.123 119.070 -0.124 0.000 2.628 156 H HA 0.396 4.951 4.556 -0.003 0.000 0.250 156 H C -0.547 174.757 175.328 -0.041 0.000 1.442 156 H CA -0.246 55.744 56.048 -0.098 0.000 1.282 156 H CB 0.656 30.493 29.762 0.125 0.000 1.487 156 H HN 0.094 nan 8.280 nan 0.000 0.544 157 V N 1.542 121.375 119.914 -0.134 0.000 2.607 157 V HA 0.620 4.739 4.120 -0.003 0.000 0.289 157 V C 0.528 176.729 176.094 0.178 0.000 1.053 157 V CA -0.658 61.666 62.300 0.039 0.000 0.996 157 V CB 1.317 33.162 31.823 0.037 0.000 0.995 157 V HN 0.761 nan 8.190 nan 0.000 0.476 158 A N 5.928 128.920 122.820 0.286 0.000 2.359 158 A HA 0.863 5.181 4.320 -0.003 0.000 0.303 158 A C -0.690 177.085 177.584 0.318 0.000 1.066 158 A CA -0.636 51.608 52.037 0.345 0.000 0.730 158 A CB 1.213 20.403 19.000 0.317 0.000 1.211 158 A HN 0.798 nan 8.150 nan 0.000 0.439 159 M N 3.398 123.208 119.600 0.350 0.000 2.114 159 M HA 0.284 4.762 4.480 -0.003 0.000 0.332 159 M C -0.140 176.275 176.300 0.192 0.000 1.014 159 M CA -0.362 55.130 55.300 0.320 0.000 0.956 159 M CB 1.832 34.623 32.600 0.320 0.000 1.551 159 M HN 0.411 nan 8.290 nan 0.000 0.427 160 V N 1.492 121.458 119.914 0.087 0.000 3.578 160 V HA 0.271 4.389 4.120 -0.003 0.000 0.290 160 V C 1.009 177.095 176.094 -0.014 0.000 1.376 160 V CA 0.017 62.297 62.300 -0.033 0.000 1.083 160 V CB -0.234 31.536 31.823 -0.087 0.000 0.911 160 V HN 0.965 nan 8.190 nan 0.000 0.433 161 G N 0.192 108.984 108.800 -0.012 0.000 2.583 161 G HA2 0.331 4.289 3.960 -0.003 0.000 0.280 161 G HA3 0.331 4.289 3.960 -0.003 0.000 0.280 161 G C -0.774 174.155 174.900 0.050 0.000 1.376 161 G CA -0.302 44.805 45.100 0.012 0.000 1.043 161 G HN 0.352 nan 8.290 nan 0.000 0.538 162 D N -0.437 120.002 120.400 0.066 0.000 2.479 162 D HA -0.021 4.617 4.640 -0.003 0.000 0.257 162 D C 1.128 177.439 176.300 0.017 0.000 1.230 162 D CA 0.230 54.275 54.000 0.075 0.000 0.912 162 D CB 0.246 41.112 40.800 0.111 0.000 1.130 162 D HN 0.158 nan 8.370 nan 0.000 0.515 163 L N 3.214 124.423 121.223 -0.024 0.000 2.567 163 L HA 0.104 4.442 4.340 -0.003 0.000 0.225 163 L C 2.329 179.129 176.870 -0.117 0.000 1.119 163 L CA -0.036 54.741 54.840 -0.105 0.000 0.871 163 L CB -0.169 41.779 42.059 -0.185 0.000 1.036 163 L HN 0.433 nan 8.230 nan 0.000 0.459 164 K N 0.273 120.602 120.400 -0.118 0.000 2.116 164 K HA -0.106 4.212 4.320 -0.003 0.000 0.203 164 K C 1.212 177.628 176.600 -0.308 0.000 1.052 164 K CA 1.371 57.511 56.287 -0.246 0.000 0.952 164 K CB 0.160 32.418 32.500 -0.404 0.000 0.729 164 K HN 0.210 nan 8.250 nan 0.000 0.446 165 Y N -0.615 119.682 120.300 -0.005 0.000 2.481 165 Y HA 0.287 4.836 4.550 -0.002 0.000 0.247 165 Y C 0.985 176.793 175.900 -0.154 0.000 1.151 165 Y CA -0.270 57.813 58.100 -0.028 0.000 1.238 165 Y CB 0.966 39.417 38.460 -0.016 0.000 1.179 165 Y HN 0.017 nan 8.280 nan 0.000 0.524 166 G N 1.840 110.554 108.800 -0.143 0.000 2.924 166 G HA2 0.022 3.980 3.960 -0.003 0.000 0.273 166 G HA3 0.022 3.980 3.960 -0.003 0.000 0.273 166 G C 1.214 175.844 174.900 -0.450 0.000 0.734 166 G CA -0.442 44.537 45.100 -0.201 0.000 2.065 166 G HN 0.538 nan 8.290 nan 0.000 0.580 167 R N 0.054 120.342 120.500 -0.353 0.000 2.332 167 R HA -0.185 4.154 4.340 -0.003 0.000 0.239 167 R C 1.688 177.949 176.300 -0.065 0.000 1.160 167 R CA 1.902 57.849 56.100 -0.254 0.000 1.020 167 R CB -0.907 29.410 30.300 0.028 0.000 0.859 167 R HN 0.378 nan 8.270 nan 0.000 0.478 168 T N -1.206 113.327 114.554 -0.035 0.000 3.014 168 T HA 0.021 4.369 4.350 -0.003 0.000 0.263 168 T C 1.993 176.747 174.700 0.089 0.000 1.078 168 T CA 0.667 62.807 62.100 0.066 0.000 1.135 168 T CB 0.023 68.955 68.868 0.107 0.000 0.895 168 T HN 0.264 nan 8.240 nan 0.000 0.480 169 V N -1.191 118.731 119.914 0.014 0.000 2.992 169 V HA 0.129 4.247 4.120 -0.003 0.000 0.250 169 V C 2.236 178.308 176.094 -0.037 0.000 1.090 169 V CA 0.707 62.994 62.300 -0.021 0.000 1.101 169 V CB -1.309 30.494 31.823 -0.033 0.000 0.743 169 V HN 0.492 nan 8.190 nan 0.000 0.468 170 H N 1.323 120.343 119.070 -0.082 0.000 2.352 170 H HA -0.105 4.449 4.556 -0.003 0.000 0.299 170 H C 2.552 177.847 175.328 -0.055 0.000 1.097 170 H CA 1.646 57.634 56.048 -0.100 0.000 1.311 170 H CB 0.116 29.878 29.762 0.000 0.000 1.377 170 H HN 0.513 nan 8.280 nan 0.000 0.504 171 S N 0.538 116.315 115.700 0.128 0.000 2.371 171 S HA -0.083 4.385 4.470 -0.003 0.000 0.221 171 S C 2.052 176.676 174.600 0.041 0.000 1.036 171 S CA 0.447 58.702 58.200 0.092 0.000 0.965 171 S CB -0.166 63.107 63.200 0.122 0.000 0.845 171 S HN 0.151 nan 8.310 nan 0.000 0.475 172 L N 2.264 123.483 121.223 -0.007 0.000 2.083 172 L HA -0.053 4.285 4.340 -0.003 0.000 0.209 172 L C 2.092 178.937 176.870 -0.042 0.000 1.083 172 L CA 1.854 56.661 54.840 -0.055 0.000 0.752 172 L CB -1.433 40.477 42.059 -0.248 0.000 0.899 172 L HN 0.211 nan 8.230 nan 0.000 0.433 173 T N -0.788 113.695 114.554 -0.118 0.000 2.777 173 T HA -0.163 4.186 4.350 -0.003 0.000 0.266 173 T C 1.792 176.406 174.700 -0.143 0.000 1.040 173 T CA 1.544 63.497 62.100 -0.245 0.000 1.141 173 T CB -0.128 68.483 68.868 -0.428 0.000 0.868 173 T HN 0.480 nan 8.240 nan 0.000 0.444 174 Q N 0.414 120.167 119.800 -0.078 0.000 2.224 174 Q HA 0.060 4.398 4.340 -0.003 0.000 0.203 174 Q C 2.623 178.645 176.000 0.037 0.000 0.970 174 Q CA 1.102 56.889 55.803 -0.026 0.000 0.865 174 Q CB -0.220 28.518 28.738 0.001 0.000 0.922 174 Q HN 0.539 nan 8.270 nan 0.000 0.445 175 A N 1.291 124.155 122.820 0.075 0.000 1.826 175 A HA -0.127 4.192 4.320 -0.003 0.000 0.214 175 A C 2.061 179.795 177.584 0.249 0.000 1.212 175 A CA 0.847 52.967 52.037 0.139 0.000 0.605 175 A CB -0.901 18.196 19.000 0.162 0.000 0.861 175 A HN 0.266 nan 8.150 nan 0.000 0.447 176 L N -0.328 121.081 121.223 0.311 0.000 2.137 176 L HA -0.268 4.070 4.340 -0.003 0.000 0.213 176 L C 2.658 179.784 176.870 0.427 0.000 1.085 176 L CA 1.070 56.173 54.840 0.439 0.000 0.760 176 L CB -0.493 41.803 42.059 0.396 0.000 0.893 176 L HN 0.462 nan 8.230 nan 0.000 0.434 177 A N -0.695 122.319 122.820 0.323 0.000 2.255 177 A HA -0.073 4.245 4.320 -0.003 0.000 0.206 177 A C 1.939 179.582 177.584 0.097 0.000 1.193 177 A CA 0.763 52.944 52.037 0.241 0.000 0.794 177 A CB -0.310 18.786 19.000 0.159 0.000 0.794 177 A HN 0.377 nan 8.150 nan 0.000 0.481 178 K N -1.391 119.020 120.400 0.019 0.000 2.353 178 K HA 0.240 4.558 4.320 -0.003 0.000 0.195 178 K C -0.886 175.500 176.600 -0.357 0.000 1.031 178 K CA -0.065 56.104 56.287 -0.198 0.000 1.079 178 K CB 0.384 32.691 32.500 -0.321 0.000 0.857 178 K HN 0.437 nan 8.250 nan 0.000 0.535 179 F N 1.639 121.611 119.950 0.036 0.000 2.432 179 F HA 0.191 4.716 4.527 -0.003 0.000 0.329 179 F C 0.727 176.525 175.800 -0.003 0.000 1.076 179 F CA -1.170 56.837 58.000 0.013 0.000 1.018 179 F CB 0.755 39.759 39.000 0.007 0.000 1.201 179 F HN -0.166 nan 8.300 nan 0.000 0.489 180 D N 1.147 121.650 120.400 0.173 0.000 2.424 180 D HA 0.184 4.822 4.640 -0.003 0.000 0.244 180 D C 0.741 177.058 176.300 0.028 0.000 1.134 180 D CA 0.869 54.914 54.000 0.075 0.000 0.881 180 D CB 0.973 41.806 40.800 0.055 0.000 1.191 180 D HN 0.859 nan 8.370 nan 0.000 0.445 181 G N 2.862 111.656 108.800 -0.011 0.000 2.395 181 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.292 181 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.292 181 G C 0.079 174.882 174.900 -0.162 0.000 0.953 181 G CA -0.043 45.014 45.100 -0.072 0.000 1.207 181 G HN 0.496 nan 8.290 nan 0.000 0.503 182 N N -0.102 118.471 118.700 -0.212 0.000 2.430 182 N HA 0.436 5.175 4.740 -0.003 0.000 0.292 182 N C 0.218 175.308 175.510 -0.700 0.000 1.051 182 N CA -0.458 52.325 53.050 -0.445 0.000 0.917 182 N CB 1.441 39.664 38.487 -0.438 0.000 1.164 182 N HN 0.510 nan 8.380 nan 0.000 0.484 183 R N 2.118 122.097 120.500 -0.868 0.000 2.393 183 R HA 0.418 4.756 4.340 -0.003 0.000 0.310 183 R C -1.063 174.541 176.300 -1.160 0.000 0.968 183 R CA -0.402 55.158 56.100 -0.900 0.000 0.867 183 R CB 0.619 30.378 30.300 -0.902 0.000 1.124 183 R HN 0.303 nan 8.270 nan 0.000 0.450 184 F N 3.066 122.644 119.950 -0.620 0.000 2.507 184 F HA 0.431 4.956 4.527 -0.003 0.000 0.327 184 F C -0.711 174.558 175.800 -0.885 0.000 1.068 184 F CA -0.615 56.978 58.000 -0.678 0.000 0.965 184 F CB 1.343 39.991 39.000 -0.588 0.000 1.192 184 F HN 0.376 nan 8.300 nan 0.000 0.476 185 Y N 2.193 122.460 120.300 -0.055 0.000 2.445 185 Y HA 0.398 4.946 4.550 -0.003 0.000 0.332 185 Y C -1.211 174.752 175.900 0.105 0.000 1.037 185 Y CA -1.586 56.535 58.100 0.035 0.000 1.296 185 Y CB 0.401 38.951 38.460 0.150 0.000 1.099 185 Y HN 0.264 nan 8.280 nan 0.000 0.496 186 F N 4.186 124.329 119.950 0.320 0.000 2.413 186 F HA 0.439 4.965 4.527 -0.003 0.000 0.359 186 F C 0.236 176.096 175.800 0.100 0.000 1.122 186 F CA -1.460 56.635 58.000 0.158 0.000 1.160 186 F CB 0.225 39.281 39.000 0.094 0.000 1.146 186 F HN 0.240 nan 8.300 nan 0.000 0.514 187 I N 3.578 124.258 120.570 0.184 0.000 2.362 187 I HA 0.763 4.931 4.170 -0.003 0.000 0.289 187 I C -0.085 175.921 176.117 -0.186 0.000 0.994 187 I CA -0.438 60.799 61.300 -0.105 0.000 1.158 187 I CB 1.217 39.008 38.000 -0.347 0.000 1.315 187 I HN 0.722 nan 8.210 nan 0.000 0.451 188 A N 7.585 130.388 122.820 -0.029 0.000 2.522 188 A HA 0.621 4.939 4.320 -0.003 0.000 0.294 188 A C -2.987 174.823 177.584 0.376 0.000 1.001 188 A CA -0.920 51.276 52.037 0.265 0.000 0.642 188 A CB 0.928 20.012 19.000 0.139 0.000 1.326 188 A HN 0.435 nan 8.150 nan 0.000 0.435 189 P HA 0.242 nan 4.420 nan 0.000 0.275 189 P C -0.333 177.047 177.300 0.133 0.000 1.227 189 P CA 0.156 63.377 63.100 0.202 0.000 0.781 189 P CB 0.711 32.486 31.700 0.125 0.000 0.906 190 D N 2.584 123.049 120.400 0.107 0.000 2.170 190 D HA -0.219 4.419 4.640 -0.003 0.000 0.193 190 D C 1.973 178.306 176.300 0.055 0.000 1.004 190 D CA 2.286 56.332 54.000 0.077 0.000 0.860 190 D CB -0.696 40.144 40.800 0.066 0.000 0.931 190 D HN 0.500 nan 8.370 nan 0.000 0.448 191 A N -0.034 122.821 122.820 0.058 0.000 1.969 191 A HA -0.029 4.289 4.320 -0.003 0.000 0.218 191 A C 1.579 179.189 177.584 0.044 0.000 1.169 191 A CA 0.698 52.765 52.037 0.051 0.000 0.635 191 A CB -0.255 18.782 19.000 0.061 0.000 0.810 191 A HN 0.269 nan 8.150 nan 0.000 0.445 192 L N 0.233 121.490 121.223 0.056 0.000 3.047 192 L HA 0.469 4.808 4.340 -0.003 0.000 0.242 192 L C 0.428 177.295 176.870 -0.005 0.000 1.315 192 L CA -0.559 54.303 54.840 0.036 0.000 1.042 192 L CB 0.122 42.241 42.059 0.100 0.000 1.420 192 L HN 0.295 nan 8.230 nan 0.000 0.517 193 A N 0.714 123.510 122.820 -0.039 0.000 2.271 193 A HA 0.557 4.875 4.320 -0.003 0.000 0.288 193 A C 0.067 177.541 177.584 -0.183 0.000 1.094 193 A CA -0.600 51.395 52.037 -0.070 0.000 0.828 193 A CB 0.608 19.589 19.000 -0.032 0.000 1.091 193 A HN 0.392 nan 8.150 nan 0.000 0.493 194 M N 1.847 121.271 119.600 -0.293 0.000 2.390 194 M HA 0.212 4.690 4.480 -0.003 0.000 0.353 194 M C -2.249 173.776 176.300 -0.457 0.000 1.623 194 M CA -1.807 53.183 55.300 -0.518 0.000 1.065 194 M CB -0.589 31.396 32.600 -1.025 0.000 2.025 194 M HN 0.289 nan 8.290 nan 0.000 0.461 195 P HA -0.098 nan 4.420 nan 0.000 0.266 195 P C 0.375 177.384 177.300 -0.486 0.000 1.180 195 P CA 0.012 62.842 63.100 -0.451 0.000 0.765 195 P CB 0.471 31.790 31.700 -0.635 0.000 0.806 196 Q N 2.098 121.734 119.800 -0.273 0.000 1.985 196 Q HA -0.224 4.114 4.340 -0.003 0.000 0.207 196 Q C 2.050 177.914 176.000 -0.227 0.000 0.996 196 Q CA 2.254 57.939 55.803 -0.196 0.000 0.851 196 Q CB -1.025 27.675 28.738 -0.064 0.000 0.921 196 Q HN 0.685 nan 8.270 nan 0.000 0.418 197 Y N -0.587 119.602 120.300 -0.186 0.000 2.332 197 Y HA -0.211 4.337 4.550 -0.003 0.000 0.283 197 Y C 1.740 177.514 175.900 -0.209 0.000 1.186 197 Y CA 0.956 58.950 58.100 -0.176 0.000 1.266 197 Y CB -0.464 37.891 38.460 -0.174 0.000 0.973 197 Y HN 0.063 nan 8.280 nan 0.000 0.548 198 I N 0.288 120.427 120.570 -0.718 0.000 2.585 198 I HA -0.110 4.059 4.170 -0.003 0.000 0.254 198 I C 2.302 178.121 176.117 -0.496 0.000 1.129 198 I CA 0.690 61.619 61.300 -0.618 0.000 1.455 198 I CB -0.818 36.700 38.000 -0.804 0.000 1.111 198 I HN 0.393 nan 8.210 nan 0.000 0.433 199 L N 0.210 121.105 121.223 -0.545 0.000 2.044 199 L HA -0.158 4.180 4.340 -0.003 0.000 0.205 199 L C 2.165 178.876 176.870 -0.264 0.000 1.075 199 L CA 1.183 55.644 54.840 -0.631 0.000 0.747 199 L CB -0.700 40.957 42.059 -0.669 0.000 0.903 199 L HN 0.164 nan 8.230 nan 0.000 0.435 200 D N 0.430 120.747 120.400 -0.138 0.000 2.182 200 D HA -0.212 4.426 4.640 -0.003 0.000 0.201 200 D C 2.236 178.529 176.300 -0.011 0.000 0.986 200 D CA 1.745 55.734 54.000 -0.018 0.000 0.847 200 D CB -0.080 40.720 40.800 -0.001 0.000 0.942 200 D HN 0.465 nan 8.370 nan 0.000 0.467 201 M N -0.221 119.345 119.600 -0.057 0.000 2.077 201 M HA -0.124 4.354 4.480 -0.003 0.000 0.261 201 M C 2.156 178.451 176.300 -0.007 0.000 1.070 201 M CA 1.401 56.684 55.300 -0.029 0.000 1.125 201 M CB -0.624 31.949 32.600 -0.045 0.000 1.339 201 M HN -0.109 nan 8.290 nan 0.000 0.409 202 L N 0.936 122.131 121.223 -0.048 0.000 2.043 202 L HA -0.255 4.083 4.340 -0.003 0.000 0.212 202 L C 2.303 179.268 176.870 0.159 0.000 1.075 202 L CA 1.479 56.345 54.840 0.044 0.000 0.752 202 L CB -1.254 40.773 42.059 -0.054 0.000 0.891 202 L HN 0.428 nan 8.230 nan 0.000 0.432 203 D N 0.115 120.626 120.400 0.186 0.000 2.077 203 D HA -0.175 4.463 4.640 -0.003 0.000 0.196 203 D C 1.949 178.316 176.300 0.112 0.000 0.986 203 D CA 1.207 55.328 54.000 0.201 0.000 0.829 203 D CB -0.219 40.707 40.800 0.210 0.000 0.983 203 D HN 0.408 nan 8.370 nan 0.000 0.453 204 E N 0.277 120.523 120.200 0.078 0.000 2.510 204 E HA -0.100 4.248 4.350 -0.003 0.000 0.202 204 E C 1.268 177.895 176.600 0.045 0.000 1.072 204 E CA 0.490 56.920 56.400 0.051 0.000 0.883 204 E CB 0.160 29.880 29.700 0.035 0.000 0.818 204 E HN 0.209 nan 8.360 nan 0.000 0.548 205 K N -0.832 119.603 120.400 0.058 0.000 2.374 205 K HA 0.095 4.413 4.320 -0.003 0.000 0.202 205 K C 0.506 177.143 176.600 0.063 0.000 1.040 205 K CA 0.357 56.674 56.287 0.051 0.000 1.085 205 K CB 1.292 33.822 32.500 0.051 0.000 0.873 205 K HN 0.128 nan 8.250 nan 0.000 0.539 206 G N 2.692 111.540 108.800 0.080 0.000 2.333 206 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.296 206 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.296 206 G C -0.181 174.771 174.900 0.088 0.000 1.059 206 G CA -0.064 45.081 45.100 0.076 0.000 1.050 206 G HN 0.122 nan 8.290 nan 0.000 0.508 207 I N 0.438 121.099 120.570 0.153 0.000 2.377 207 I HA 0.630 4.798 4.170 -0.003 0.000 0.293 207 I C 0.919 177.170 176.117 0.222 0.000 0.987 207 I CA -1.171 60.234 61.300 0.174 0.000 1.185 207 I CB 1.289 39.446 38.000 0.262 0.000 1.341 207 I HN 0.431 nan 8.210 nan 0.000 0.455 208 A N 8.449 131.316 122.820 0.078 0.000 2.450 208 A HA 0.522 4.840 4.320 -0.003 0.000 0.255 208 A C -0.588 177.047 177.584 0.085 0.000 1.096 208 A CA -0.231 51.807 52.037 0.001 0.000 0.778 208 A CB 0.269 19.209 19.000 -0.100 0.000 1.031 208 A HN 0.803 nan 8.150 nan 0.000 0.494 209 W N 1.145 122.381 121.300 -0.107 0.000 3.479 209 W HA 0.619 5.277 4.660 -0.003 0.000 0.304 209 W C -1.053 175.369 176.519 -0.161 0.000 1.243 209 W CA -0.320 56.903 57.345 -0.204 0.000 1.202 209 W CB 0.677 30.021 29.460 -0.193 0.000 1.346 209 W HN 1.158 nan 8.180 nan 0.000 0.539 210 S N 2.163 117.839 115.700 -0.041 0.000 2.579 210 S HA 0.784 5.252 4.470 -0.003 0.000 0.272 210 S C -0.967 173.578 174.600 -0.091 0.000 1.141 210 S CA -1.013 57.101 58.200 -0.144 0.000 0.843 210 S CB 2.177 65.311 63.200 -0.110 0.000 1.122 210 S HN 0.550 nan 8.310 nan 0.000 0.468 211 L N 1.631 122.735 121.223 -0.198 0.000 2.400 211 L HA 0.716 5.054 4.340 -0.003 0.000 0.264 211 L C -0.134 176.380 176.870 -0.593 0.000 1.061 211 L CA -0.903 53.868 54.840 -0.116 0.000 0.799 211 L CB 0.685 42.786 42.059 0.070 0.000 1.240 211 L HN 0.712 nan 8.230 nan 0.000 0.461 212 H N -0.731 118.405 119.070 0.110 0.000 3.094 212 H HA 0.162 4.717 4.556 -0.003 0.000 0.346 212 H C -0.667 174.694 175.328 0.055 0.000 1.238 212 H CA -0.623 55.457 56.048 0.053 0.000 1.209 212 H CB 2.125 31.888 29.762 0.002 0.000 1.911 212 H HN 0.447 nan 8.280 nan 0.000 0.540 213 S N 0.756 116.580 115.700 0.207 0.000 2.577 213 S HA 0.132 4.600 4.470 -0.003 0.000 0.219 213 S C 0.461 175.235 174.600 0.291 0.000 0.962 213 S CA 0.210 58.552 58.200 0.238 0.000 0.921 213 S CB 0.112 63.430 63.200 0.197 0.000 0.789 213 S HN 0.638 nan 8.310 nan 0.000 0.497 214 S N -0.778 115.013 115.700 0.152 0.000 2.587 214 S HA 0.535 5.004 4.470 -0.003 0.000 0.269 214 S C 0.392 174.979 174.600 -0.022 0.000 1.154 214 S CA -0.829 57.449 58.200 0.130 0.000 0.824 214 S CB 0.312 63.589 63.200 0.127 0.000 1.118 214 S HN 0.039 nan 8.310 nan 0.000 0.462 215 I N 0.986 121.547 120.570 -0.015 0.000 2.277 215 I HA -0.039 4.129 4.170 -0.003 0.000 0.243 215 I C 2.001 178.068 176.117 -0.083 0.000 1.094 215 I CA 0.988 62.249 61.300 -0.064 0.000 1.393 215 I CB -0.320 37.670 38.000 -0.017 0.000 1.078 215 I HN 0.783 nan 8.210 nan 0.000 0.417 216 E N 0.833 121.006 120.200 -0.046 0.000 2.533 216 E HA -0.173 4.176 4.350 -0.003 0.000 0.201 216 E C 1.481 178.019 176.600 -0.103 0.000 1.097 216 E CA 0.386 56.748 56.400 -0.063 0.000 0.887 216 E CB -0.065 29.620 29.700 -0.025 0.000 0.855 216 E HN 0.530 nan 8.360 nan 0.000 0.540 217 E N -0.054 120.056 120.200 -0.149 0.000 2.140 217 E HA -0.082 4.266 4.350 -0.003 0.000 0.191 217 E C 1.850 178.233 176.600 -0.361 0.000 0.973 217 E CA 1.114 57.383 56.400 -0.218 0.000 0.829 217 E CB 0.494 30.055 29.700 -0.232 0.000 0.781 217 E HN 0.248 nan 8.360 nan 0.000 0.466 218 V N -2.001 117.655 119.914 -0.430 0.000 3.605 218 V HA 0.100 4.218 4.120 -0.003 0.000 0.284 218 V C 1.868 177.766 176.094 -0.326 0.000 1.386 218 V CA -0.001 61.972 62.300 -0.546 0.000 1.053 218 V CB 0.413 31.729 31.823 -0.845 0.000 0.857 218 V HN 0.079 nan 8.190 nan 0.000 0.436 219 M N 3.160 122.631 119.600 -0.215 0.000 2.116 219 M HA -0.142 4.337 4.480 -0.003 0.000 0.255 219 M C 1.946 178.164 176.300 -0.137 0.000 1.075 219 M CA 2.588 57.802 55.300 -0.143 0.000 1.087 219 M CB -0.804 31.733 32.600 -0.106 0.000 1.340 219 M HN 0.485 nan 8.290 nan 0.000 0.402 220 A N -1.561 121.173 122.820 -0.144 0.000 2.167 220 A HA -0.041 4.277 4.320 -0.003 0.000 0.214 220 A C 1.863 179.359 177.584 -0.147 0.000 1.151 220 A CA 1.430 53.393 52.037 -0.124 0.000 0.735 220 A CB -0.553 18.384 19.000 -0.106 0.000 0.802 220 A HN 0.705 nan 8.150 nan 0.000 0.467 221 E N -0.506 119.581 120.200 -0.189 0.000 2.465 221 E HA 0.114 4.462 4.350 -0.003 0.000 0.209 221 E C 0.243 176.730 176.600 -0.188 0.000 0.951 221 E CA 0.153 56.410 56.400 -0.238 0.000 0.997 221 E CB 0.713 30.250 29.700 -0.272 0.000 1.025 221 E HN 0.492 nan 8.360 nan 0.000 0.500 222 V N 0.141 120.016 119.914 -0.064 0.000 2.686 222 V HA 0.111 4.230 4.120 -0.003 0.000 0.295 222 V C 0.404 176.517 176.094 0.030 0.000 1.055 222 V CA -0.161 62.189 62.300 0.083 0.000 1.050 222 V CB 1.348 33.240 31.823 0.114 0.000 0.984 222 V HN -0.036 nan 8.190 nan 0.000 0.482 223 D N 2.726 123.171 120.400 0.074 0.000 2.338 223 D HA 0.238 4.877 4.640 -0.003 0.000 0.208 223 D C 0.282 176.605 176.300 0.040 0.000 0.997 223 D CA 0.833 54.850 54.000 0.030 0.000 0.880 223 D CB 0.811 41.628 40.800 0.028 0.000 0.980 223 D HN 0.418 nan 8.370 nan 0.000 0.509 224 I N 1.721 122.340 120.570 0.081 0.000 2.499 224 I HA 0.211 4.379 4.170 -0.003 0.000 0.288 224 I C -0.920 175.293 176.117 0.160 0.000 1.048 224 I CA -0.861 60.508 61.300 0.115 0.000 1.062 224 I CB 2.475 40.542 38.000 0.112 0.000 1.238 224 I HN -0.172 nan 8.210 nan 0.000 0.426 225 L N 8.228 129.553 121.223 0.170 0.000 2.301 225 L HA 0.377 4.715 4.340 -0.003 0.000 0.278 225 L C -1.240 175.763 176.870 0.221 0.000 1.022 225 L CA -0.380 54.561 54.840 0.169 0.000 0.854 225 L CB 0.688 42.808 42.059 0.102 0.000 1.226 225 L HN 0.392 nan 8.230 nan 0.000 0.429 226 Y N 6.106 126.456 120.300 0.082 0.000 2.714 226 Y HA 0.389 4.937 4.550 -0.003 0.000 0.333 226 Y C 0.012 175.887 175.900 -0.042 0.000 1.220 226 Y CA -0.673 57.456 58.100 0.048 0.000 1.513 226 Y CB 0.090 38.595 38.460 0.074 0.000 1.435 226 Y HN 0.485 nan 8.280 nan 0.000 0.489 227 M N 2.853 122.315 119.600 -0.230 0.000 2.243 227 M HA 0.205 4.683 4.480 -0.003 0.000 0.341 227 M C 0.505 176.295 176.300 -0.849 0.000 1.130 227 M CA 0.235 55.316 55.300 -0.365 0.000 1.162 227 M CB 0.577 33.038 32.600 -0.233 0.000 1.497 227 M HN 0.578 nan 8.290 nan 0.000 0.456 228 T N 0.354 114.536 114.554 -0.619 0.000 2.883 228 T HA 0.613 4.961 4.350 -0.003 0.000 0.301 228 T C -0.548 173.991 174.700 -0.268 0.000 1.158 228 T CA -1.136 60.608 62.100 -0.593 0.000 1.007 228 T CB 2.500 71.210 68.868 -0.264 0.000 1.186 228 T HN 0.759 nan 8.240 nan 0.000 0.499 229 R N 1.400 121.846 120.500 -0.090 0.000 2.490 229 R HA 0.574 4.912 4.340 -0.003 0.000 0.278 229 R C 0.379 176.699 176.300 0.034 0.000 1.069 229 R CA -0.630 55.498 56.100 0.048 0.000 1.080 229 R CB 0.860 31.226 30.300 0.110 0.000 1.030 229 R HN 0.777 nan 8.270 nan 0.000 0.491 230 V N 2.501 122.443 119.914 0.047 0.000 2.655 230 V HA 0.074 4.192 4.120 -0.003 0.000 0.300 230 V C 0.004 176.114 176.094 0.028 0.000 1.044 230 V CA -0.180 62.147 62.300 0.045 0.000 1.095 230 V CB 1.422 33.269 31.823 0.041 0.000 0.952 230 V HN 0.757 nan 8.190 nan 0.000 0.485 231 Q N 3.856 123.668 119.800 0.020 0.000 2.894 231 Q HA 0.106 4.445 4.340 -0.003 0.000 0.358 231 Q C 1.380 177.318 176.000 -0.105 0.000 1.155 231 Q CA 0.019 55.809 55.803 -0.021 0.000 0.960 231 Q CB 0.217 28.962 28.738 0.011 0.000 1.428 231 Q HN 1.020 nan 8.270 nan 0.000 0.437 232 K N 1.837 122.198 120.400 -0.066 0.000 2.127 232 K HA -0.254 4.064 4.320 -0.003 0.000 0.212 232 K C 1.518 178.040 176.600 -0.130 0.000 1.050 232 K CA 2.032 58.267 56.287 -0.086 0.000 0.929 232 K CB 0.274 32.769 32.500 -0.008 0.000 0.715 232 K HN 0.316 nan 8.250 nan 0.000 0.457 233 E N 0.492 120.639 120.200 -0.090 0.000 2.338 233 E HA -0.194 4.154 4.350 -0.003 0.000 0.197 233 E C 1.209 177.719 176.600 -0.150 0.000 1.007 233 E CA 1.050 57.401 56.400 -0.082 0.000 0.849 233 E CB -0.017 29.663 29.700 -0.032 0.000 0.774 233 E HN 0.469 nan 8.360 nan 0.000 0.506 234 R N 0.194 120.541 120.500 -0.256 0.000 2.365 234 R HA 0.350 4.688 4.340 -0.003 0.000 0.223 234 R C 0.769 176.643 176.300 -0.711 0.000 0.899 234 R CA -0.308 55.564 56.100 -0.379 0.000 1.059 234 R CB 0.458 30.562 30.300 -0.327 0.000 1.086 234 R HN 0.061 nan 8.270 nan 0.000 0.522 235 L N 1.289 122.106 121.223 -0.676 0.000 2.479 235 L HA 0.013 4.351 4.340 -0.003 0.000 0.270 235 L C 0.549 177.143 176.870 -0.459 0.000 1.236 235 L CA 0.355 54.798 54.840 -0.661 0.000 0.823 235 L CB 0.233 42.002 42.059 -0.484 0.000 1.098 235 L HN 0.061 nan 8.230 nan 0.000 0.500 236 D N 0.811 121.028 120.400 -0.304 0.000 2.181 236 D HA 0.203 4.841 4.640 -0.003 0.000 0.248 236 D C -1.891 174.267 176.300 -0.237 0.000 1.020 236 D CA -1.902 51.988 54.000 -0.183 0.000 0.891 236 D CB 2.254 43.032 40.800 -0.035 0.000 1.187 236 D HN 0.145 nan 8.370 nan 0.000 0.443 237 P HA -0.183 nan 4.420 nan 0.000 0.218 237 P C 0.943 178.336 177.300 0.155 0.000 1.152 237 P CA 1.448 64.627 63.100 0.133 0.000 0.857 237 P CB 0.041 31.869 31.700 0.213 0.000 0.787 238 S N -1.822 113.914 115.700 0.059 0.000 2.786 238 S HA 0.035 4.504 4.470 -0.003 0.000 0.223 238 S C 0.939 175.567 174.600 0.047 0.000 0.956 238 S CA 0.355 58.594 58.200 0.065 0.000 0.961 238 S CB -0.861 62.368 63.200 0.049 0.000 0.784 238 S HN 0.308 nan 8.310 nan 0.000 0.519 239 E N -1.049 119.155 120.200 0.007 0.000 2.702 239 E HA 0.152 4.501 4.350 -0.003 0.000 0.225 239 E C -0.218 176.380 176.600 -0.004 0.000 0.942 239 E CA -0.245 56.153 56.400 -0.003 0.000 1.210 239 E CB -0.081 29.607 29.700 -0.021 0.000 1.143 239 E HN 0.562 nan 8.360 nan 0.000 0.544 240 Y N 1.024 121.328 120.300 0.007 0.000 2.874 240 Y HA -0.188 4.360 4.550 -0.003 0.000 0.311 240 Y C 2.001 177.903 175.900 0.003 0.000 1.174 240 Y CA 0.622 58.721 58.100 -0.001 0.000 1.414 240 Y CB -0.067 38.391 38.460 -0.004 0.000 0.987 240 Y HN 0.189 nan 8.280 nan 0.000 0.547 241 A N -0.538 122.358 122.820 0.126 0.000 2.115 241 A HA -0.005 4.313 4.320 -0.003 0.000 0.211 241 A C 1.690 179.305 177.584 0.051 0.000 1.169 241 A CA 0.412 52.496 52.037 0.079 0.000 0.787 241 A CB 0.009 19.045 19.000 0.060 0.000 0.858 241 A HN 0.367 nan 8.150 nan 0.000 0.474 242 N N 0.150 118.877 118.700 0.046 0.000 2.270 242 N HA -0.003 4.735 4.740 -0.003 0.000 0.198 242 N C 1.377 176.907 175.510 0.033 0.000 1.117 242 N CA 0.617 53.687 53.050 0.033 0.000 0.845 242 N CB 0.759 39.274 38.487 0.045 0.000 0.980 242 N HN 0.253 nan 8.380 nan 0.000 0.486 243 V N 0.855 120.798 119.914 0.049 0.000 2.380 243 V HA -0.209 3.909 4.120 -0.003 0.000 0.251 243 V C 0.376 176.495 176.094 0.042 0.000 1.063 243 V CA 1.748 64.081 62.300 0.055 0.000 1.055 243 V CB -0.124 31.770 31.823 0.118 0.000 0.657 243 V HN 0.096 nan 8.190 nan 0.000 0.455 244 K N 1.283 121.701 120.400 0.030 0.000 2.205 244 K HA 0.579 4.897 4.320 -0.003 0.000 0.279 244 K C 0.013 176.616 176.600 0.004 0.000 1.027 244 K CA 0.528 56.824 56.287 0.016 0.000 0.932 244 K CB 1.134 33.636 32.500 0.003 0.000 1.032 244 K HN 0.383 nan 8.250 nan 0.000 0.466 245 A N 2.654 125.482 122.820 0.013 0.000 2.515 245 A HA -0.052 4.266 4.320 -0.003 0.000 0.263 245 A C 1.000 178.559 177.584 -0.041 0.000 1.096 245 A CA 0.100 52.149 52.037 0.021 0.000 0.769 245 A CB -0.105 18.923 19.000 0.046 0.000 1.040 245 A HN 0.902 nan 8.150 nan 0.000 0.505 246 Q N 1.851 121.577 119.800 -0.124 0.000 2.331 246 Q HA 0.078 4.416 4.340 -0.003 0.000 0.203 246 Q C -0.949 174.708 176.000 -0.571 0.000 0.944 246 Q CA 0.762 56.337 55.803 -0.381 0.000 0.892 246 Q CB 0.111 28.513 28.738 -0.560 0.000 0.983 246 Q HN 0.723 nan 8.270 nan 0.000 0.482 247 F N 0.228 120.195 119.950 0.029 0.000 2.467 247 F HA 0.456 4.981 4.527 -0.003 0.000 0.336 247 F C -0.645 175.167 175.800 0.020 0.000 1.123 247 F CA -0.985 57.031 58.000 0.027 0.000 0.964 247 F CB 1.842 40.862 39.000 0.034 0.000 1.136 247 F HN -0.334 nan 8.300 nan 0.000 0.447 248 V N 4.449 124.467 119.914 0.174 0.000 2.604 248 V HA 0.464 4.582 4.120 -0.003 0.000 0.305 248 V C -0.953 175.196 176.094 0.092 0.000 1.043 248 V CA -0.831 61.532 62.300 0.104 0.000 0.888 248 V CB 2.214 34.073 31.823 0.059 0.000 0.995 248 V HN 0.537 nan 8.190 nan 0.000 0.429 249 L N 5.707 126.972 121.223 0.069 0.000 2.282 249 L HA 0.676 5.014 4.340 -0.003 0.000 0.288 249 L C -0.072 176.825 176.870 0.044 0.000 1.033 249 L CA 0.232 55.103 54.840 0.052 0.000 0.807 249 L CB 0.985 43.072 42.059 0.048 0.000 1.209 249 L HN 0.638 nan 8.230 nan 0.000 0.423 250 R N 3.128 123.648 120.500 0.033 0.000 2.807 250 R HA 0.635 4.973 4.340 -0.003 0.000 0.276 250 R C 0.819 177.124 176.300 0.009 0.000 0.979 250 R CA -0.271 55.847 56.100 0.029 0.000 0.928 250 R CB 1.595 31.911 30.300 0.026 0.000 1.191 250 R HN 0.760 nan 8.270 nan 0.000 0.471 251 A N 1.057 123.886 122.820 0.015 0.000 1.927 251 A HA -0.264 4.054 4.320 -0.003 0.000 0.220 251 A C 1.983 179.514 177.584 -0.088 0.000 1.185 251 A CA 2.549 54.573 52.037 -0.022 0.000 0.639 251 A CB -0.817 18.198 19.000 0.024 0.000 0.820 251 A HN 0.843 nan 8.150 nan 0.000 0.451 252 S N 0.582 116.262 115.700 -0.033 0.000 2.356 252 S HA -0.214 4.254 4.470 -0.003 0.000 0.223 252 S C 1.318 175.889 174.600 -0.049 0.000 1.032 252 S CA 1.557 59.741 58.200 -0.026 0.000 1.005 252 S CB -0.883 62.319 63.200 0.004 0.000 0.867 252 S HN 0.543 nan 8.310 nan 0.000 0.449 253 D N 1.465 121.843 120.400 -0.038 0.000 2.354 253 D HA 0.040 4.678 4.640 -0.003 0.000 0.216 253 D C 1.490 177.747 176.300 -0.072 0.000 0.970 253 D CA 0.589 54.568 54.000 -0.035 0.000 0.905 253 D CB -0.321 40.473 40.800 -0.010 0.000 0.903 253 D HN 0.387 nan 8.370 nan 0.000 0.508 254 L N -0.253 120.879 121.223 -0.150 0.000 2.567 254 L HA 0.016 4.354 4.340 -0.003 0.000 0.225 254 L C 0.843 177.591 176.870 -0.204 0.000 1.119 254 L CA 0.524 55.229 54.840 -0.226 0.000 0.871 254 L CB 0.162 42.059 42.059 -0.270 0.000 1.036 254 L HN 0.173 nan 8.230 nan 0.000 0.459 255 H N -0.675 118.430 119.070 0.057 0.000 2.486 255 H HA 0.161 4.715 4.556 -0.003 0.000 0.284 255 H C 0.740 176.085 175.328 0.029 0.000 1.103 255 H CA -0.080 56.011 56.048 0.072 0.000 1.089 255 H CB 0.008 29.832 29.762 0.104 0.000 1.603 255 H HN 0.370 nan 8.280 nan 0.000 0.557 256 N N 0.328 119.079 118.700 0.086 0.000 2.273 256 N HA 0.154 4.892 4.740 -0.003 0.000 0.231 256 N C -0.025 175.484 175.510 -0.002 0.000 1.134 256 N CA -0.171 52.901 53.050 0.037 0.000 0.856 256 N CB 0.567 39.059 38.487 0.008 0.000 1.068 256 N HN 0.041 nan 8.380 nan 0.000 0.510 257 A N 0.806 123.626 122.820 0.000 0.000 2.311 257 A HA 0.463 4.782 4.320 -0.003 0.000 0.334 257 A C 0.206 177.764 177.584 -0.043 0.000 1.139 257 A CA -0.692 51.303 52.037 -0.069 0.000 0.830 257 A CB 1.300 20.198 19.000 -0.170 0.000 1.234 257 A HN 0.258 nan 8.150 nan 0.000 0.483 258 K N -0.013 120.349 120.400 -0.064 0.000 2.393 258 K HA 0.128 4.446 4.320 -0.003 0.000 0.264 258 K C 1.302 177.926 176.600 0.040 0.000 0.979 258 K CA 0.445 56.715 56.287 -0.028 0.000 0.893 258 K CB 0.262 32.733 32.500 -0.049 0.000 0.967 258 K HN 0.718 nan 8.250 nan 0.000 0.521 259 A N 1.889 124.741 122.820 0.053 0.000 1.861 259 A HA -0.143 4.175 4.320 -0.003 0.000 0.212 259 A C 1.602 179.247 177.584 0.102 0.000 1.199 259 A CA 1.319 53.417 52.037 0.103 0.000 0.613 259 A CB -0.521 18.498 19.000 0.031 0.000 0.846 259 A HN 0.908 nan 8.150 nan 0.000 0.446 260 N N 0.103 118.817 118.700 0.024 0.000 2.609 260 N HA -0.081 4.658 4.740 -0.003 0.000 0.190 260 N C 0.749 176.255 175.510 -0.006 0.000 1.157 260 N CA 0.386 53.426 53.050 -0.016 0.000 0.918 260 N CB -0.562 37.898 38.487 -0.045 0.000 0.978 260 N HN 0.604 nan 8.380 nan 0.000 0.448 261 M N 0.798 120.426 119.600 0.046 0.000 2.232 261 M HA 0.093 4.571 4.480 -0.003 0.000 0.321 261 M C -0.604 175.769 176.300 0.121 0.000 1.101 261 M CA 0.405 55.724 55.300 0.032 0.000 1.181 261 M CB 0.577 33.135 32.600 -0.071 0.000 1.432 261 M HN -0.154 nan 8.290 nan 0.000 0.457 262 K N 2.804 123.256 120.400 0.087 0.000 2.502 262 K HA 0.462 4.781 4.320 -0.003 0.000 0.257 262 K C -1.741 174.995 176.600 0.226 0.000 0.938 262 K CA -0.673 55.707 56.287 0.155 0.000 0.819 262 K CB 2.273 34.763 32.500 -0.017 0.000 1.333 262 K HN 0.540 nan 8.250 nan 0.000 0.434 263 V N 3.805 123.925 119.914 0.343 0.000 2.333 263 V HA 0.368 4.486 4.120 -0.003 0.000 0.274 263 V C 0.117 176.477 176.094 0.444 0.000 1.028 263 V CA -0.695 61.816 62.300 0.351 0.000 0.851 263 V CB 0.629 32.692 31.823 0.400 0.000 1.000 263 V HN 0.460 nan 8.190 nan 0.000 0.456 264 L N 4.745 126.171 121.223 0.339 0.000 2.334 264 L HA 0.689 5.028 4.340 -0.003 0.000 0.275 264 L C -0.404 176.506 176.870 0.067 0.000 1.036 264 L CA -0.622 54.413 54.840 0.326 0.000 0.807 264 L CB 1.647 43.964 42.059 0.430 0.000 1.231 264 L HN 0.589 nan 8.230 nan 0.000 0.438 265 H N 2.140 121.123 119.070 -0.145 0.000 3.083 265 H HA 0.356 4.910 4.556 -0.003 0.000 0.339 265 H C -2.776 172.363 175.328 -0.314 0.000 1.020 265 H CA -1.719 54.100 56.048 -0.382 0.000 1.360 265 H CB 2.809 32.367 29.762 -0.339 0.000 1.811 265 H HN 0.235 nan 8.280 nan 0.000 0.493 266 P HA 0.006 nan 4.420 nan 0.000 0.269 266 P C 1.133 178.525 177.300 0.153 0.000 1.211 266 P CA 0.068 63.163 63.100 -0.009 0.000 0.781 266 P CB 1.186 32.862 31.700 -0.039 0.000 0.877 267 L N 1.100 122.360 121.223 0.062 0.000 2.240 267 L HA 0.069 4.407 4.340 -0.003 0.000 0.211 267 L C -1.276 175.527 176.870 -0.112 0.000 1.106 267 L CA 0.469 55.285 54.840 -0.040 0.000 0.793 267 L CB -1.399 40.633 42.059 -0.044 0.000 0.927 267 L HN 0.362 nan 8.230 nan 0.000 0.446 268 P HA 0.124 nan 4.420 nan 0.000 0.276 268 P C -0.998 176.263 177.300 -0.065 0.000 1.235 268 P CA 0.033 63.117 63.100 -0.026 0.000 0.772 268 P CB 0.650 32.373 31.700 0.037 0.000 0.871 269 R N 1.014 121.421 120.500 -0.154 0.000 2.807 269 R HA 0.831 5.169 4.340 -0.003 0.000 0.276 269 R C -1.699 174.570 176.300 -0.051 0.000 0.979 269 R CA -1.144 54.860 56.100 -0.159 0.000 0.928 269 R CB 1.318 31.347 30.300 -0.452 0.000 1.191 269 R HN 0.107 nan 8.270 nan 0.000 0.471 270 V N 2.321 122.234 119.914 -0.002 0.000 2.501 270 V HA 0.134 4.253 4.120 -0.003 0.000 0.277 270 V C -0.556 175.551 176.094 0.021 0.000 1.004 270 V CA -0.195 62.112 62.300 0.012 0.000 0.862 270 V CB 0.771 32.609 31.823 0.025 0.000 1.035 270 V HN 1.101 nan 8.190 nan 0.000 0.448 271 D N 1.741 122.148 120.400 0.012 0.000 3.043 271 D HA -0.343 4.295 4.640 -0.003 0.000 0.215 271 D C 0.714 177.032 176.300 0.030 0.000 1.165 271 D CA 1.991 56.002 54.000 0.019 0.000 0.953 271 D CB -0.869 39.944 40.800 0.021 0.000 1.115 271 D HN 0.673 nan 8.370 nan 0.000 0.392 272 E N -0.211 120.015 120.200 0.044 0.000 2.418 272 E HA 0.218 4.567 4.350 -0.003 0.000 0.197 272 E C 0.480 177.109 176.600 0.048 0.000 1.026 272 E CA 0.897 57.340 56.400 0.070 0.000 0.862 272 E CB 0.216 29.982 29.700 0.109 0.000 0.799 272 E HN 0.640 nan 8.360 nan 0.000 0.518 273 I N 0.577 121.150 120.570 0.005 0.000 2.531 273 I HA 0.299 4.467 4.170 -0.003 0.000 0.283 273 I C -0.625 175.492 176.117 -0.000 0.000 1.083 273 I CA -1.129 60.158 61.300 -0.022 0.000 1.071 273 I CB 1.632 39.540 38.000 -0.153 0.000 1.210 273 I HN -0.090 nan 8.210 nan 0.000 0.450 274 A N 3.408 126.247 122.820 0.032 0.000 2.531 274 A HA 0.163 4.482 4.320 -0.003 0.000 0.236 274 A C 1.558 179.187 177.584 0.074 0.000 1.062 274 A CA 0.612 52.676 52.037 0.046 0.000 0.760 274 A CB 0.186 19.215 19.000 0.048 0.000 0.995 274 A HN 0.898 nan 8.150 nan 0.000 0.501 275 T N -1.069 113.532 114.554 0.079 0.000 3.077 275 T HA -0.141 4.207 4.350 -0.003 0.000 0.269 275 T C 0.739 175.513 174.700 0.123 0.000 1.146 275 T CA 1.601 63.770 62.100 0.115 0.000 1.091 275 T CB -0.673 68.250 68.868 0.092 0.000 0.892 275 T HN 0.794 nan 8.240 nan 0.000 0.533 276 D N 0.631 121.091 120.400 0.099 0.000 2.363 276 D HA 0.026 4.665 4.640 -0.003 0.000 0.226 276 D C 1.647 178.017 176.300 0.117 0.000 1.020 276 D CA 0.014 54.070 54.000 0.093 0.000 0.892 276 D CB -0.345 40.496 40.800 0.068 0.000 0.900 276 D HN 0.423 nan 8.370 nan 0.000 0.531 277 V N 0.690 120.699 119.914 0.157 0.000 2.649 277 V HA -0.140 3.978 4.120 -0.003 0.000 0.248 277 V C 1.550 177.791 176.094 0.245 0.000 1.054 277 V CA 1.311 63.732 62.300 0.201 0.000 1.073 277 V CB -0.478 31.489 31.823 0.241 0.000 0.699 277 V HN 0.035 nan 8.190 nan 0.000 0.463 278 D N 0.815 121.381 120.400 0.277 0.000 2.192 278 D HA -0.287 4.351 4.640 -0.003 0.000 0.189 278 D C 2.057 178.426 176.300 0.116 0.000 1.007 278 D CA 1.891 56.019 54.000 0.213 0.000 0.859 278 D CB -0.317 40.605 40.800 0.202 0.000 0.936 278 D HN 0.385 nan 8.370 nan 0.000 0.447 279 K N 0.392 120.856 120.400 0.106 0.000 2.113 279 K HA -0.115 4.203 4.320 -0.003 0.000 0.208 279 K C 0.551 177.206 176.600 0.091 0.000 1.047 279 K CA 1.268 57.602 56.287 0.079 0.000 0.928 279 K CB -0.232 32.313 32.500 0.075 0.000 0.716 279 K HN 0.412 nan 8.250 nan 0.000 0.446 280 T N -1.037 113.596 114.554 0.131 0.000 2.856 280 T HA 0.098 4.447 4.350 -0.003 0.000 0.306 280 T C -1.973 172.783 174.700 0.092 0.000 1.062 280 T CA -1.419 60.767 62.100 0.144 0.000 1.083 280 T CB 1.021 70.033 68.868 0.239 0.000 0.984 280 T HN -0.040 nan 8.240 nan 0.000 0.542 281 P HA -0.009 nan 4.420 nan 0.000 0.226 281 P C 1.174 178.468 177.300 -0.009 0.000 1.153 281 P CA 0.712 63.782 63.100 -0.050 0.000 0.777 281 P CB 0.008 31.591 31.700 -0.196 0.000 0.794 282 H N -0.616 118.581 119.070 0.212 0.000 2.482 282 H HA 0.238 4.792 4.556 -0.003 0.000 0.286 282 H C 0.969 176.462 175.328 0.275 0.000 1.017 282 H CA 0.176 56.346 56.048 0.203 0.000 1.322 282 H CB -0.641 29.235 29.762 0.189 0.000 1.426 282 H HN 0.037 nan 8.280 nan 0.000 0.546 283 A N 0.670 123.696 122.820 0.343 0.000 2.546 283 A HA -0.017 4.302 4.320 -0.003 0.000 0.243 283 A C 0.448 178.166 177.584 0.224 0.000 1.063 283 A CA 0.203 52.360 52.037 0.201 0.000 0.757 283 A CB -0.170 18.836 19.000 0.010 0.000 0.991 283 A HN 0.733 nan 8.150 nan 0.000 0.503 284 W N 2.905 124.106 121.300 -0.164 0.000 1.262 284 W HA 0.006 4.664 4.660 -0.003 0.000 0.190 284 W C 0.318 176.809 176.519 -0.046 0.000 0.745 284 W CA 0.164 57.474 57.345 -0.058 0.000 0.841 284 W CB 0.066 29.573 29.460 0.078 0.000 0.861 284 W HN 1.054 nan 8.180 nan 0.000 0.455 285 Y N -1.637 118.708 120.300 0.076 0.000 2.716 285 Y HA 0.023 4.571 4.550 -0.003 0.000 0.302 285 Y C 1.294 176.996 175.900 -0.330 0.000 1.160 285 Y CA 0.796 58.828 58.100 -0.114 0.000 1.362 285 Y CB -1.401 36.940 38.460 -0.198 0.000 0.988 285 Y HN -0.198 nan 8.280 nan 0.000 0.546 286 F N 0.037 119.862 119.950 -0.209 0.000 2.514 286 F HA 0.101 4.626 4.527 -0.003 0.000 0.281 286 F C 2.041 177.713 175.800 -0.214 0.000 1.060 286 F CA 0.264 58.165 58.000 -0.166 0.000 1.397 286 F CB -0.318 38.547 39.000 -0.226 0.000 1.129 286 F HN -0.074 nan 8.300 nan 0.000 0.620 287 Q N 0.031 119.683 119.800 -0.248 0.000 2.297 287 Q HA -0.175 4.163 4.340 -0.003 0.000 0.204 287 Q C 2.043 177.949 176.000 -0.156 0.000 0.962 287 Q CA 1.009 56.584 55.803 -0.380 0.000 0.879 287 Q CB -0.167 27.925 28.738 -1.077 0.000 0.947 287 Q HN 0.456 nan 8.270 nan 0.000 0.462 288 Q N 0.008 119.759 119.800 -0.081 0.000 2.172 288 Q HA -0.126 4.213 4.340 -0.003 0.000 0.200 288 Q C 1.832 177.914 176.000 0.135 0.000 0.964 288 Q CA 1.122 57.016 55.803 0.153 0.000 0.855 288 Q CB -0.032 28.841 28.738 0.226 0.000 0.918 288 Q HN 0.416 nan 8.270 nan 0.000 0.444 289 A N 0.570 123.436 122.820 0.078 0.000 1.841 289 A HA -0.073 4.245 4.320 -0.003 0.000 0.214 289 A C 2.309 179.925 177.584 0.054 0.000 1.195 289 A CA 1.494 53.576 52.037 0.074 0.000 0.611 289 A CB -1.449 17.603 19.000 0.087 0.000 0.835 289 A HN 0.571 nan 8.150 nan 0.000 0.443 290 G N -0.154 108.674 108.800 0.048 0.000 2.475 290 G HA2 -0.305 3.654 3.960 -0.003 0.000 0.220 290 G HA3 -0.305 3.654 3.960 -0.003 0.000 0.220 290 G C 1.270 176.167 174.900 -0.005 0.000 1.125 290 G CA 1.074 46.178 45.100 0.005 0.000 0.755 290 G HN 0.721 nan 8.290 nan 0.000 0.565 291 N N 0.647 119.442 118.700 0.158 0.000 2.609 291 N HA -0.036 4.703 4.740 -0.003 0.000 0.190 291 N C 2.233 177.765 175.510 0.038 0.000 1.157 291 N CA 0.212 53.441 53.050 0.299 0.000 0.918 291 N CB -0.040 38.722 38.487 0.459 0.000 0.978 291 N HN 0.368 nan 8.380 nan 0.000 0.448 292 G N 1.618 110.393 108.800 -0.041 0.000 2.408 292 G HA2 -0.172 3.787 3.960 -0.003 0.000 0.217 292 G HA3 -0.172 3.787 3.960 -0.003 0.000 0.217 292 G C 1.440 176.199 174.900 -0.236 0.000 1.150 292 G CA 0.223 45.271 45.100 -0.087 0.000 0.776 292 G HN 0.146 nan 8.290 nan 0.000 0.542 293 I N 0.785 121.120 120.570 -0.392 0.000 2.151 293 I HA -0.132 4.036 4.170 -0.003 0.000 0.243 293 I C 2.548 178.334 176.117 -0.552 0.000 1.080 293 I CA 1.079 62.048 61.300 -0.550 0.000 1.339 293 I CB -1.315 36.204 38.000 -0.802 0.000 1.039 293 I HN 0.115 nan 8.210 nan 0.000 0.409 294 F N 1.085 120.904 119.950 -0.219 0.000 2.128 294 F HA 0.013 4.538 4.527 -0.003 0.000 0.295 294 F C 2.679 178.254 175.800 -0.376 0.000 1.100 294 F CA 1.001 58.814 58.000 -0.313 0.000 1.260 294 F CB -1.504 37.228 39.000 -0.446 0.000 1.009 294 F HN -0.014 nan 8.300 nan 0.000 0.476 295 A N 0.730 123.387 122.820 -0.272 0.000 1.883 295 A HA -0.202 4.116 4.320 -0.003 0.000 0.217 295 A C 2.354 179.852 177.584 -0.144 0.000 1.186 295 A CA 1.903 53.811 52.037 -0.215 0.000 0.624 295 A CB -0.751 18.172 19.000 -0.130 0.000 0.822 295 A HN 0.330 nan 8.150 nan 0.000 0.444 296 R N -1.183 119.188 120.500 -0.215 0.000 2.062 296 R HA -0.115 4.223 4.340 -0.003 0.000 0.229 296 R C 2.548 178.669 176.300 -0.298 0.000 1.128 296 R CA 1.339 57.234 56.100 -0.342 0.000 0.960 296 R CB -0.421 29.470 30.300 -0.680 0.000 0.855 296 R HN 0.735 nan 8.270 nan 0.000 0.432 297 Q N 0.469 120.116 119.800 -0.256 0.000 2.197 297 Q HA -0.202 4.137 4.340 -0.003 0.000 0.207 297 Q C 1.900 177.855 176.000 -0.074 0.000 0.984 297 Q CA 1.711 57.421 55.803 -0.156 0.000 0.869 297 Q CB -0.017 28.651 28.738 -0.116 0.000 0.906 297 Q HN 0.397 nan 8.270 nan 0.000 0.426 298 A N 0.311 123.092 122.820 -0.064 0.000 1.854 298 A HA -0.148 4.170 4.320 -0.003 0.000 0.214 298 A C 1.894 179.483 177.584 0.009 0.000 1.192 298 A CA 1.110 53.140 52.037 -0.012 0.000 0.611 298 A CB -0.718 18.276 19.000 -0.011 0.000 0.832 298 A HN 0.446 nan 8.150 nan 0.000 0.442 299 L N -0.204 121.019 121.223 -0.000 0.000 2.131 299 L HA -0.082 4.257 4.340 -0.003 0.000 0.210 299 L C 2.199 179.108 176.870 0.064 0.000 1.092 299 L CA 1.419 56.288 54.840 0.048 0.000 0.759 299 L CB -0.459 41.645 42.059 0.074 0.000 0.903 299 L HN 0.408 nan 8.230 nan 0.000 0.435 300 L N -1.171 120.070 121.223 0.030 0.000 2.027 300 L HA -0.162 4.176 4.340 -0.003 0.000 0.206 300 L C 2.643 179.550 176.870 0.061 0.000 1.074 300 L CA 1.165 56.043 54.840 0.063 0.000 0.745 300 L CB -0.788 41.288 42.059 0.028 0.000 0.898 300 L HN 0.359 nan 8.230 nan 0.000 0.433 301 A N 0.185 123.031 122.820 0.044 0.000 1.883 301 A HA -0.222 4.096 4.320 -0.003 0.000 0.217 301 A C 2.219 179.856 177.584 0.087 0.000 1.186 301 A CA 1.658 53.730 52.037 0.058 0.000 0.624 301 A CB -0.830 18.197 19.000 0.044 0.000 0.822 301 A HN 0.364 nan 8.150 nan 0.000 0.444 302 L N -0.625 120.649 121.223 0.086 0.000 2.017 302 L HA -0.165 4.173 4.340 -0.003 0.000 0.208 302 L C 2.470 179.430 176.870 0.151 0.000 1.073 302 L CA 1.217 56.124 54.840 0.111 0.000 0.745 302 L CB -0.476 41.638 42.059 0.092 0.000 0.894 302 L HN 0.262 nan 8.230 nan 0.000 0.432 303 V N -0.360 119.615 119.914 0.101 0.000 2.667 303 V HA -0.181 3.937 4.120 -0.003 0.000 0.252 303 V C 1.891 177.971 176.094 -0.024 0.000 1.065 303 V CA 1.243 63.566 62.300 0.038 0.000 1.083 303 V CB -0.127 31.708 31.823 0.020 0.000 0.692 303 V HN 0.377 nan 8.190 nan 0.000 0.468 304 L N -0.803 120.462 121.223 0.070 0.000 2.693 304 L HA 0.317 4.655 4.340 -0.003 0.000 0.235 304 L C 0.600 177.622 176.870 0.253 0.000 1.127 304 L CA 0.136 55.021 54.840 0.076 0.000 0.914 304 L CB 0.183 42.279 42.059 0.061 0.000 1.193 304 L HN 0.237 nan 8.230 nan 0.000 0.502 305 N N 0.681 119.571 118.700 0.316 0.000 2.442 305 N HA 0.161 4.899 4.740 -0.003 0.000 0.274 305 N C 0.658 176.256 175.510 0.148 0.000 1.002 305 N CA -0.148 53.042 53.050 0.235 0.000 0.910 305 N CB 2.131 40.684 38.487 0.111 0.000 1.244 305 N HN 0.037 nan 8.380 nan 0.000 0.492 306 R N 2.160 122.535 120.500 -0.209 0.000 2.080 306 R HA -0.060 4.278 4.340 -0.003 0.000 0.236 306 R C -0.448 175.656 176.300 -0.326 0.000 1.137 306 R CA 1.222 56.846 56.100 -0.793 0.000 0.943 306 R CB 0.101 29.950 30.300 -0.752 0.000 0.846 306 R HN 0.564 nan 8.270 nan 0.000 0.431 307 D N 1.506 121.808 120.400 -0.163 0.000 2.348 307 D HA 0.052 4.691 4.640 -0.003 0.000 0.253 307 D C -0.308 175.970 176.300 -0.036 0.000 1.161 307 D CA -0.050 53.897 54.000 -0.087 0.000 0.876 307 D CB 1.037 41.802 40.800 -0.059 0.000 1.160 307 D HN 0.198 nan 8.370 nan 0.000 0.459 308 L N 2.470 123.680 121.223 -0.023 0.000 2.745 308 L HA -0.098 4.240 4.340 -0.003 0.000 0.273 308 L C 1.029 177.906 176.870 0.012 0.000 1.156 308 L CA -0.050 54.793 54.840 0.006 0.000 0.982 308 L CB 0.258 42.323 42.059 0.009 0.000 1.295 308 L HN 0.248 nan 8.230 nan 0.000 0.483 309 V N 7.307 127.235 119.914 0.023 0.000 2.726 309 V HA -0.116 4.002 4.120 -0.003 0.000 0.251 309 V C 0.797 176.905 176.094 0.023 0.000 0.966 309 V CA 0.199 62.513 62.300 0.024 0.000 1.185 309 V CB -0.721 31.122 31.823 0.034 0.000 1.006 309 V HN 0.487 nan 8.190 nan 0.000 0.473 310 L N 0.000 121.232 121.223 0.016 0.000 2.949 310 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 310 L CA 0.000 54.849 54.840 0.015 0.000 0.813 310 L CB 0.000 42.064 42.059 0.008 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502