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 1gq3_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSXXXX XXXXGETLAD TISVISTYVD DATA SEQUENCE AIVMAHPQEG AARLATEFSG NVPVLNAGXX XXXHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRD 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 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 N N 1.079 119.779 118.700 0.000 0.000 2.457 2 N HA 0.538 5.267 4.740 -0.019 0.000 0.250 2 N C -1.730 173.828 175.510 0.080 0.000 0.982 2 N CA -1.966 51.104 53.050 0.034 0.000 0.941 2 N CB 1.503 40.003 38.487 0.023 0.000 1.120 2 N HN 0.174 nan 8.380 nan 0.000 0.505 3 P HA -0.126 nan 4.420 nan 0.000 0.220 3 P C 0.692 178.039 177.300 0.079 0.000 1.144 3 P CA 0.727 63.867 63.100 0.067 0.000 0.800 3 P CB 0.311 32.041 31.700 0.050 0.000 0.772 4 L N -3.063 118.216 121.223 0.093 0.000 2.592 4 L HA 0.154 4.483 4.340 -0.019 0.000 0.227 4 L C 0.794 177.728 176.870 0.107 0.000 1.127 4 L CA -0.864 54.027 54.840 0.084 0.000 0.884 4 L CB -1.690 40.416 42.059 0.078 0.000 1.065 4 L HN -0.004 nan 8.230 nan 0.000 0.457 5 Y N 1.716 122.014 120.300 -0.003 0.000 2.805 5 Y HA -0.138 4.400 4.550 -0.019 0.000 0.331 5 Y C 1.091 176.971 175.900 -0.033 0.000 1.241 5 Y CA 0.519 58.612 58.100 -0.012 0.000 1.546 5 Y CB 0.146 38.603 38.460 -0.005 0.000 1.248 5 Y HN 0.344 nan 8.280 nan 0.000 0.559 6 Q N 1.309 120.802 119.800 -0.512 0.000 2.406 6 Q HA -0.286 4.043 4.340 -0.019 0.000 0.236 6 Q C -0.445 175.345 176.000 -0.351 0.000 0.799 6 Q CA 0.832 56.326 55.803 -0.516 0.000 1.286 6 Q CB -0.826 27.527 28.738 -0.642 0.000 1.615 6 Q HN 0.528 nan 8.270 nan 0.000 0.621 7 K N 1.334 121.607 120.400 -0.213 0.000 2.298 7 K HA 0.260 4.569 4.320 -0.019 0.000 0.280 7 K C -0.188 176.304 176.600 -0.180 0.000 1.032 7 K CA 0.019 56.215 56.287 -0.153 0.000 0.958 7 K CB 0.395 32.877 32.500 -0.030 0.000 0.978 7 K HN 0.195 nan 8.250 nan 0.000 0.472 8 H N 1.522 120.580 119.070 -0.020 0.000 2.732 8 H HA 0.174 4.719 4.556 -0.018 0.000 0.351 8 H C 0.147 175.481 175.328 0.009 0.000 1.090 8 H CA 0.105 56.145 56.048 -0.013 0.000 1.431 8 H CB 0.647 30.398 29.762 -0.019 0.000 1.447 8 H HN 0.261 nan 8.280 nan 0.000 0.582 9 I N 4.886 125.543 120.570 0.145 0.000 2.595 9 I HA 0.028 4.187 4.170 -0.019 0.000 0.275 9 I C -0.018 176.165 176.117 0.110 0.000 1.092 9 I CA -0.109 61.260 61.300 0.115 0.000 1.145 9 I CB 0.633 38.701 38.000 0.112 0.000 1.276 9 I HN 0.651 nan 8.210 nan 0.000 0.497 10 I N 1.701 122.328 120.570 0.094 0.000 2.810 10 I HA 0.074 4.232 4.170 -0.019 0.000 0.262 10 I C 1.194 177.359 176.117 0.081 0.000 1.131 10 I CA 0.943 62.284 61.300 0.069 0.000 1.453 10 I CB -0.086 37.933 38.000 0.031 0.000 1.161 10 I HN 0.487 nan 8.210 nan 0.000 0.444 11 S N -0.149 115.598 115.700 0.078 0.000 2.569 11 S HA 0.385 4.844 4.470 -0.019 0.000 0.280 11 S C 0.584 175.234 174.600 0.084 0.000 1.111 11 S CA -0.565 57.683 58.200 0.081 0.000 0.887 11 S CB 1.772 65.007 63.200 0.058 0.000 1.095 11 S HN 0.029 nan 8.310 nan 0.000 0.476 12 I N 4.094 124.718 120.570 0.090 0.000 2.208 12 I HA -0.122 4.036 4.170 -0.019 0.000 0.245 12 I C 1.434 177.594 176.117 0.071 0.000 1.097 12 I CA 1.938 63.290 61.300 0.088 0.000 1.363 12 I CB -1.064 36.988 38.000 0.087 0.000 1.051 12 I HN 0.845 nan 8.210 nan 0.000 0.413 13 N N 0.621 119.356 118.700 0.058 0.000 2.512 13 N HA -0.145 4.584 4.740 -0.019 0.000 0.183 13 N C 0.974 176.506 175.510 0.036 0.000 1.073 13 N CA 0.908 53.983 53.050 0.043 0.000 0.911 13 N CB -0.355 38.151 38.487 0.032 0.000 0.964 13 N HN 0.556 nan 8.380 nan 0.000 0.447 14 D N 0.142 120.569 120.400 0.044 0.000 2.338 14 D HA -0.025 4.603 4.640 -0.019 0.000 0.239 14 D C -0.494 175.833 176.300 0.045 0.000 1.095 14 D CA 0.122 54.146 54.000 0.041 0.000 0.888 14 D CB -0.084 40.743 40.800 0.045 0.000 0.899 14 D HN 0.052 nan 8.370 nan 0.000 0.525 15 L N 0.862 122.114 121.223 0.047 0.000 2.333 15 L HA 0.323 4.652 4.340 -0.019 0.000 0.280 15 L C 0.363 177.254 176.870 0.036 0.000 1.004 15 L CA -0.651 54.219 54.840 0.050 0.000 0.820 15 L CB 1.808 43.908 42.059 0.068 0.000 1.247 15 L HN 0.045 nan 8.230 nan 0.000 0.416 16 S N 3.486 119.204 115.700 0.029 0.000 2.589 16 S HA 0.150 4.609 4.470 -0.019 0.000 0.265 16 S C 1.350 175.955 174.600 0.008 0.000 1.342 16 S CA -0.006 58.202 58.200 0.013 0.000 1.005 16 S CB 0.714 63.923 63.200 0.015 0.000 0.909 16 S HN 0.736 nan 8.310 nan 0.000 0.555 17 R N 0.675 121.160 120.500 -0.026 0.000 2.152 17 R HA -0.088 4.241 4.340 -0.019 0.000 0.232 17 R C 0.922 177.219 176.300 -0.005 0.000 1.117 17 R CA 1.931 57.996 56.100 -0.059 0.000 0.981 17 R CB -0.364 29.843 30.300 -0.155 0.000 0.870 17 R HN 0.742 nan 8.270 nan 0.000 0.451 18 D N 0.281 120.686 120.400 0.009 0.000 2.194 18 D HA -0.101 4.528 4.640 -0.019 0.000 0.204 18 D C 1.084 177.415 176.300 0.052 0.000 0.964 18 D CA 0.855 54.874 54.000 0.033 0.000 0.846 18 D CB -0.107 40.707 40.800 0.024 0.000 0.962 18 D HN 0.241 nan 8.370 nan 0.000 0.490 19 D N 0.489 120.919 120.400 0.049 0.000 2.144 19 D HA -0.088 4.540 4.640 -0.019 0.000 0.200 19 D C 2.163 178.511 176.300 0.080 0.000 0.978 19 D CA 0.203 54.239 54.000 0.060 0.000 0.833 19 D CB -0.174 40.659 40.800 0.055 0.000 0.961 19 D HN 0.095 nan 8.370 nan 0.000 0.470 20 L N 1.214 122.492 121.223 0.091 0.000 2.017 20 L HA -0.157 4.172 4.340 -0.019 0.000 0.208 20 L C 1.682 178.643 176.870 0.153 0.000 1.073 20 L CA 1.677 56.595 54.840 0.131 0.000 0.745 20 L CB -0.599 41.558 42.059 0.162 0.000 0.894 20 L HN 0.020 nan 8.230 nan 0.000 0.432 21 N N -1.060 117.730 118.700 0.150 0.000 2.069 21 N HA -0.258 4.471 4.740 -0.019 0.000 0.191 21 N C 1.759 177.339 175.510 0.117 0.000 1.031 21 N CA 1.343 54.485 53.050 0.154 0.000 0.852 21 N CB -0.295 38.268 38.487 0.127 0.000 1.018 21 N HN 0.231 nan 8.380 nan 0.000 0.423 22 L N 1.159 122.436 121.223 0.091 0.000 2.012 22 L HA -0.129 4.200 4.340 -0.019 0.000 0.210 22 L C 1.995 178.908 176.870 0.071 0.000 1.073 22 L CA 1.413 56.297 54.840 0.073 0.000 0.748 22 L CB -0.535 41.561 42.059 0.061 0.000 0.891 22 L HN -0.011 nan 8.230 nan 0.000 0.431 23 V N -0.346 119.613 119.914 0.076 0.000 2.295 23 V HA -0.316 3.792 4.120 -0.019 0.000 0.246 23 V C 2.560 178.684 176.094 0.049 0.000 1.049 23 V CA 2.152 64.487 62.300 0.059 0.000 1.024 23 V CB -0.583 31.280 31.823 0.067 0.000 0.648 23 V HN 0.453 nan 8.190 nan 0.000 0.447 24 L N 0.176 121.462 121.223 0.104 0.000 2.046 24 L HA -0.146 4.183 4.340 -0.019 0.000 0.208 24 L C 2.692 179.664 176.870 0.170 0.000 1.077 24 L CA 1.703 56.644 54.840 0.167 0.000 0.747 24 L CB -0.844 41.355 42.059 0.234 0.000 0.896 24 L HN 0.331 nan 8.230 nan 0.000 0.432 25 A N -0.685 122.212 122.820 0.127 0.000 1.933 25 A HA -0.181 4.128 4.320 -0.019 0.000 0.218 25 A C 2.385 180.016 177.584 0.079 0.000 1.175 25 A CA 2.271 54.373 52.037 0.108 0.000 0.628 25 A CB -0.857 18.194 19.000 0.084 0.000 0.814 25 A HN 0.397 nan 8.150 nan 0.000 0.444 26 T N 0.052 114.637 114.554 0.051 0.000 2.857 26 T HA 0.093 4.431 4.350 -0.019 0.000 0.266 26 T C 2.236 176.931 174.700 -0.008 0.000 1.048 26 T CA 1.224 63.340 62.100 0.026 0.000 1.139 26 T CB -0.360 68.523 68.868 0.025 0.000 0.874 26 T HN 0.576 nan 8.240 nan 0.000 0.455 27 A N 1.721 124.492 122.820 -0.081 0.000 1.883 27 A HA 0.084 4.393 4.320 -0.019 0.000 0.217 27 A C 2.654 180.167 177.584 -0.118 0.000 1.186 27 A CA 1.950 53.813 52.037 -0.289 0.000 0.624 27 A CB -1.218 17.263 19.000 -0.864 0.000 0.822 27 A HN 0.499 nan 8.150 nan 0.000 0.444 28 A N 0.314 123.234 122.820 0.167 0.000 1.883 28 A HA -0.203 4.106 4.320 -0.019 0.000 0.217 28 A C 2.077 179.707 177.584 0.077 0.000 1.186 28 A CA 2.649 54.851 52.037 0.275 0.000 0.624 28 A CB -0.492 18.658 19.000 0.251 0.000 0.822 28 A HN 0.555 nan 8.150 nan 0.000 0.444 29 K N 0.330 120.761 120.400 0.052 0.000 2.063 29 K HA -0.041 4.268 4.320 -0.019 0.000 0.208 29 K C 1.661 178.264 176.600 0.005 0.000 1.048 29 K CA 1.807 58.108 56.287 0.023 0.000 0.928 29 K CB -0.745 31.772 32.500 0.029 0.000 0.713 29 K HN 0.450 nan 8.250 nan 0.000 0.442 30 L N 0.480 121.711 121.223 0.012 0.000 2.093 30 L HA -0.067 4.261 4.340 -0.019 0.000 0.208 30 L C 2.760 179.624 176.870 -0.010 0.000 1.085 30 L CA 1.378 56.244 54.840 0.043 0.000 0.755 30 L CB -0.461 41.660 42.059 0.103 0.000 0.904 30 L HN 0.294 nan 8.230 nan 0.000 0.435 31 K N 0.457 120.723 120.400 -0.223 0.000 2.002 31 K HA -0.205 4.104 4.320 -0.019 0.000 0.209 31 K C 2.116 178.514 176.600 -0.337 0.000 1.048 31 K CA 1.584 57.410 56.287 -0.768 0.000 0.930 31 K CB -0.080 31.867 32.500 -0.921 0.000 0.714 31 K HN 0.269 nan 8.250 nan 0.000 0.438 32 A N 0.779 123.500 122.820 -0.164 0.000 1.929 32 A HA -0.082 4.227 4.320 -0.019 0.000 0.216 32 A C 0.940 178.502 177.584 -0.038 0.000 1.176 32 A CA 1.145 53.134 52.037 -0.081 0.000 0.628 32 A CB -0.063 18.911 19.000 -0.043 0.000 0.816 32 A HN 0.339 nan 8.150 nan 0.000 0.444 33 N N -0.165 118.523 118.700 -0.020 0.000 2.690 33 N HA 0.319 5.048 4.740 -0.019 0.000 0.255 33 N C -3.334 172.191 175.510 0.025 0.000 1.195 33 N CA -1.927 51.126 53.050 0.005 0.000 0.790 33 N CB 1.196 39.687 38.487 0.006 0.000 1.216 33 N HN -0.055 nan 8.380 nan 0.000 0.528 34 P HA 0.074 nan 4.420 nan 0.000 0.266 34 P C -0.621 176.708 177.300 0.048 0.000 1.195 34 P CA 0.173 63.314 63.100 0.068 0.000 0.768 34 P CB 0.567 32.319 31.700 0.087 0.000 0.838 35 Q N 3.660 123.490 119.800 0.050 0.000 2.851 35 Q HA 0.187 4.516 4.340 -0.019 0.000 0.331 35 Q C -1.788 174.230 176.000 0.031 0.000 0.979 35 Q CA -1.590 54.233 55.803 0.033 0.000 0.955 35 Q CB 0.955 29.710 28.738 0.029 0.000 1.298 35 Q HN 0.403 nan 8.270 nan 0.000 0.432 36 P HA -0.112 nan 4.420 nan 0.000 0.226 36 P C 0.392 177.698 177.300 0.011 0.000 1.146 36 P CA 1.123 64.239 63.100 0.028 0.000 0.773 36 P CB 0.606 32.323 31.700 0.028 0.000 0.772 37 E N -1.522 118.677 120.200 -0.003 0.000 2.693 37 E HA 0.120 4.459 4.350 -0.019 0.000 0.214 37 E C 1.379 177.956 176.600 -0.038 0.000 0.990 37 E CA -0.523 55.859 56.400 -0.030 0.000 1.047 37 E CB -0.342 29.334 29.700 -0.040 0.000 1.039 37 E HN 0.093 nan 8.360 nan 0.000 0.475 38 L N 0.319 121.534 121.223 -0.013 0.000 2.013 38 L HA -0.105 4.224 4.340 -0.019 0.000 0.212 38 L C 1.410 178.273 176.870 -0.011 0.000 1.073 38 L CA 1.881 56.718 54.840 -0.006 0.000 0.753 38 L CB -0.136 41.930 42.059 0.013 0.000 0.890 38 L HN 0.136 nan 8.230 nan 0.000 0.432 39 L N -0.891 120.325 121.223 -0.011 0.000 2.928 39 L HA 0.100 4.428 4.340 -0.019 0.000 0.246 39 L C 1.836 178.684 176.870 -0.036 0.000 1.239 39 L CA -0.166 54.671 54.840 -0.006 0.000 1.035 39 L CB -0.283 41.784 42.059 0.012 0.000 1.360 39 L HN 0.226 nan 8.230 nan 0.000 0.529 40 K N 0.899 121.234 120.400 -0.109 0.000 2.077 40 K HA -0.229 4.080 4.320 -0.019 0.000 0.213 40 K C 0.585 177.063 176.600 -0.204 0.000 1.051 40 K CA 1.827 57.984 56.287 -0.218 0.000 0.929 40 K CB -0.078 32.187 32.500 -0.390 0.000 0.715 40 K HN 0.523 nan 8.250 nan 0.000 0.451 41 H N 0.097 119.184 119.070 0.029 0.000 2.577 41 H HA 0.177 4.721 4.556 -0.019 0.000 0.306 41 H C -0.643 174.702 175.328 0.029 0.000 1.109 41 H CA -0.565 55.500 56.048 0.027 0.000 1.063 41 H CB 0.435 30.212 29.762 0.026 0.000 1.535 41 H HN -0.062 nan 8.280 nan 0.000 0.532 42 K N 1.266 121.728 120.400 0.104 0.000 2.259 42 K HA 0.446 4.755 4.320 -0.019 0.000 0.252 42 K C -0.699 175.933 176.600 0.053 0.000 0.936 42 K CA -0.911 55.421 56.287 0.075 0.000 0.810 42 K CB 3.160 35.693 32.500 0.055 0.000 1.143 42 K HN -0.083 nan 8.250 nan 0.000 0.427 43 V N 3.806 123.749 119.914 0.048 0.000 2.459 43 V HA 0.504 4.613 4.120 -0.019 0.000 0.295 43 V C -0.026 176.081 176.094 0.021 0.000 1.029 43 V CA -0.823 61.498 62.300 0.034 0.000 0.874 43 V CB 1.398 33.248 31.823 0.044 0.000 0.985 43 V HN 0.603 nan 8.190 nan 0.000 0.438 44 I N 3.393 123.960 120.570 -0.005 0.000 2.509 44 I HA 0.696 4.855 4.170 -0.019 0.000 0.293 44 I C 0.295 176.391 176.117 -0.035 0.000 1.020 44 I CA -0.719 60.569 61.300 -0.020 0.000 1.088 44 I CB 2.060 40.038 38.000 -0.037 0.000 1.267 44 I HN 0.674 nan 8.210 nan 0.000 0.430 45 A N 3.811 126.605 122.820 -0.042 0.000 2.328 45 A HA 0.502 4.811 4.320 -0.019 0.000 0.284 45 A C 0.020 177.519 177.584 -0.141 0.000 1.160 45 A CA -0.234 51.755 52.037 -0.081 0.000 0.818 45 A CB 0.822 19.785 19.000 -0.062 0.000 1.087 45 A HN 0.606 nan 8.150 nan 0.000 0.504 46 S N 1.843 117.439 115.700 -0.173 0.000 2.475 46 S HA 0.342 4.800 4.470 -0.019 0.000 0.249 46 S C -0.734 173.690 174.600 -0.294 0.000 1.298 46 S CA -0.497 57.639 58.200 -0.106 0.000 1.125 46 S CB -0.649 62.537 63.200 -0.022 0.000 1.054 46 S HN 0.704 nan 8.310 nan 0.000 0.484 47 C N 5.705 124.711 119.300 -0.491 0.000 2.135 47 C HA 0.452 4.901 4.460 -0.019 0.000 0.345 47 C C -0.245 174.292 174.990 -0.755 0.000 1.067 47 C CA -0.805 57.601 59.018 -1.019 0.000 1.517 47 C CB -2.062 25.232 27.740 -0.743 0.000 1.923 47 C HN 0.770 nan 8.230 nan 0.000 0.466 48 F N 2.951 122.576 119.950 -0.542 0.000 2.384 48 F HA 0.327 4.843 4.527 -0.018 0.000 0.359 48 F C 0.982 176.778 175.800 -0.007 0.000 1.143 48 F CA -0.927 56.981 58.000 -0.153 0.000 1.216 48 F CB -0.186 38.761 39.000 -0.087 0.000 1.512 48 F HN 0.515 nan 8.300 nan 0.000 0.573 49 F N 0.488 120.524 119.950 0.143 0.000 2.134 49 F HA -0.137 4.380 4.527 -0.017 0.000 0.299 49 F C 1.326 177.110 175.800 -0.026 0.000 1.097 49 F CA 0.752 58.785 58.000 0.054 0.000 1.264 49 F CB -0.285 38.578 39.000 -0.229 0.000 1.001 49 F HN 0.293 nan 8.300 nan 0.000 0.479 50 E N 0.822 121.117 120.200 0.158 0.000 2.151 50 E HA 0.610 4.948 4.350 -0.019 0.000 0.275 50 E C -0.723 176.007 176.600 0.216 0.000 0.936 50 E CA -0.998 55.476 56.400 0.123 0.000 0.777 50 E CB 1.694 31.445 29.700 0.086 0.000 1.108 50 E HN 0.041 nan 8.360 nan 0.000 0.401 51 A N 2.922 125.843 122.820 0.168 0.000 2.492 51 A HA 0.251 4.560 4.320 -0.019 0.000 0.254 51 A C 0.235 177.923 177.584 0.173 0.000 1.091 51 A CA -0.234 51.903 52.037 0.166 0.000 0.768 51 A CB 0.447 19.500 19.000 0.087 0.000 1.028 51 A HN 0.530 nan 8.150 nan 0.000 0.498 52 S N 2.249 118.060 115.700 0.185 0.000 2.359 52 S HA 0.268 4.727 4.470 -0.019 0.000 0.148 52 S C 1.155 175.753 174.600 -0.003 0.000 1.610 52 S CA 0.080 58.380 58.200 0.167 0.000 1.274 52 S CB -0.411 63.003 63.200 0.356 0.000 1.380 52 S HN 0.795 nan 8.310 nan 0.000 0.380 53 T N 3.071 117.608 114.554 -0.029 0.000 2.531 53 T HA -0.264 4.075 4.350 -0.019 0.000 0.261 53 T C 1.920 176.577 174.700 -0.071 0.000 1.141 53 T CA 1.922 63.976 62.100 -0.077 0.000 1.176 53 T CB -0.300 68.549 68.868 -0.031 0.000 0.863 53 T HN 0.560 nan 8.240 nan 0.000 0.424 54 R N 0.384 120.885 120.500 0.002 0.000 2.112 54 R HA -0.131 4.197 4.340 -0.019 0.000 0.242 54 R C 2.904 179.227 176.300 0.037 0.000 1.137 54 R CA 2.069 58.187 56.100 0.029 0.000 0.944 54 R CB -0.948 29.396 30.300 0.074 0.000 0.857 54 R HN 0.410 nan 8.270 nan 0.000 0.435 55 T N 0.236 114.845 114.554 0.092 0.000 2.746 55 T HA -0.175 4.164 4.350 -0.019 0.000 0.267 55 T C 1.755 176.529 174.700 0.123 0.000 1.039 55 T CA 1.412 63.623 62.100 0.185 0.000 1.142 55 T CB -0.221 68.852 68.868 0.342 0.000 0.866 55 T HN 0.309 nan 8.240 nan 0.000 0.444 56 R N 0.655 121.017 120.500 -0.230 0.000 2.083 56 R HA -0.039 4.290 4.340 -0.019 0.000 0.237 56 R C 2.369 178.554 176.300 -0.191 0.000 1.137 56 R CA 1.266 57.000 56.100 -0.611 0.000 0.951 56 R CB -0.469 29.062 30.300 -1.281 0.000 0.851 56 R HN 0.367 nan 8.270 nan 0.000 0.434 57 L N -0.075 121.069 121.223 -0.131 0.000 2.046 57 L HA -0.168 4.161 4.340 -0.019 0.000 0.208 57 L C 2.698 179.560 176.870 -0.013 0.000 1.077 57 L CA 1.406 56.211 54.840 -0.057 0.000 0.747 57 L CB -0.538 41.490 42.059 -0.050 0.000 0.896 57 L HN 0.285 nan 8.230 nan 0.000 0.432 58 S N -0.301 115.391 115.700 -0.012 0.000 2.353 58 S HA -0.193 4.266 4.470 -0.019 0.000 0.222 58 S C 1.959 176.524 174.600 -0.060 0.000 1.035 58 S CA 1.349 59.514 58.200 -0.058 0.000 1.025 58 S CB -0.290 62.860 63.200 -0.083 0.000 0.902 58 S HN 0.258 nan 8.310 nan 0.000 0.440 59 F N 1.910 121.853 119.950 -0.012 0.000 2.095 59 F HA -0.045 4.470 4.527 -0.019 0.000 0.298 59 F C 2.568 178.348 175.800 -0.033 0.000 1.104 59 F CA 1.805 59.806 58.000 0.002 0.000 1.232 59 F CB -0.580 38.462 39.000 0.068 0.000 0.987 59 F HN 0.329 nan 8.300 nan 0.000 0.475 60 E N -1.034 119.267 120.200 0.168 0.000 2.110 60 E HA -0.180 4.158 4.350 -0.019 0.000 0.193 60 E C 2.137 178.789 176.600 0.086 0.000 0.988 60 E CA 1.715 58.152 56.400 0.063 0.000 0.804 60 E CB -0.298 29.433 29.700 0.052 0.000 0.745 60 E HN 0.333 nan 8.360 nan 0.000 0.458 61 T N 0.553 115.162 114.554 0.092 0.000 2.708 61 T HA -0.131 4.207 4.350 -0.019 0.000 0.266 61 T C 2.126 176.849 174.700 0.037 0.000 1.037 61 T CA 1.400 63.553 62.100 0.089 0.000 1.146 61 T CB -0.202 68.667 68.868 0.002 0.000 0.865 61 T HN 0.073 nan 8.240 nan 0.000 0.435 62 S N 1.518 117.201 115.700 -0.029 0.000 2.374 62 S HA -0.139 4.319 4.470 -0.019 0.000 0.227 62 S C 2.106 176.700 174.600 -0.010 0.000 1.037 62 S CA 1.428 59.595 58.200 -0.055 0.000 1.024 62 S CB -0.454 62.685 63.200 -0.101 0.000 0.861 62 S HN 0.437 nan 8.310 nan 0.000 0.456 63 M N 0.558 120.147 119.600 -0.019 0.000 2.086 63 M HA -0.118 4.350 4.480 -0.019 0.000 0.261 63 M C 2.158 178.388 176.300 -0.116 0.000 1.067 63 M CA 1.384 56.631 55.300 -0.088 0.000 1.116 63 M CB -0.646 31.842 32.600 -0.186 0.000 1.348 63 M HN 0.303 nan 8.290 nan 0.000 0.407 64 H N 0.139 119.218 119.070 0.015 0.000 2.421 64 H HA -0.006 4.539 4.556 -0.019 0.000 0.298 64 H C 2.158 177.487 175.328 0.002 0.000 1.087 64 H CA 1.153 57.204 56.048 0.005 0.000 1.330 64 H CB -0.233 29.527 29.762 -0.003 0.000 1.388 64 H HN 0.271 nan 8.280 nan 0.000 0.526 65 R N 0.558 121.125 120.500 0.111 0.000 2.237 65 R HA -0.016 4.313 4.340 -0.019 0.000 0.219 65 R C 1.909 178.242 176.300 0.055 0.000 1.080 65 R CA 0.386 56.526 56.100 0.068 0.000 0.995 65 R CB -0.192 30.130 30.300 0.035 0.000 0.875 65 R HN 0.339 nan 8.270 nan 0.000 0.462 66 L N -1.023 120.224 121.223 0.041 0.000 2.640 66 L HA 0.210 4.538 4.340 -0.019 0.000 0.230 66 L C 1.119 178.000 176.870 0.018 0.000 1.123 66 L CA 0.430 55.287 54.840 0.029 0.000 0.900 66 L CB 0.454 42.528 42.059 0.025 0.000 1.146 66 L HN 0.343 nan 8.230 nan 0.000 0.484 67 G N -0.066 108.753 108.800 0.031 0.000 2.195 67 G HA2 -0.243 3.706 3.960 -0.019 0.000 0.224 67 G HA3 -0.243 3.706 3.960 -0.019 0.000 0.224 67 G C 0.432 175.345 174.900 0.021 0.000 0.990 67 G CA -0.070 45.043 45.100 0.023 0.000 0.639 67 G HN 0.435 nan 8.290 nan 0.000 0.514 68 A N 0.234 123.055 122.820 0.002 0.000 2.366 68 A HA 0.760 5.069 4.320 -0.019 0.000 0.249 68 A C 0.818 178.388 177.584 -0.024 0.000 1.084 68 A CA 0.979 53.007 52.037 -0.015 0.000 0.794 68 A CB 0.556 19.533 19.000 -0.038 0.000 1.034 68 A HN 0.977 nan 8.150 nan 0.000 0.491 69 S N -0.863 114.838 115.700 0.001 0.000 2.646 69 S HA 0.592 5.050 4.470 -0.019 0.000 0.276 69 S C -0.405 174.175 174.600 -0.034 0.000 1.222 69 S CA -0.463 57.752 58.200 0.025 0.000 1.014 69 S CB 1.263 64.494 63.200 0.052 0.000 0.991 69 S HN 0.629 nan 8.310 nan 0.000 0.533 70 V N 2.305 122.215 119.914 -0.007 0.000 2.760 70 V HA 0.686 4.795 4.120 -0.019 0.000 0.309 70 V C -0.503 175.597 176.094 0.010 0.000 1.077 70 V CA -0.753 61.526 62.300 -0.036 0.000 0.910 70 V CB 1.718 33.481 31.823 -0.100 0.000 1.008 70 V HN 0.764 nan 8.190 nan 0.000 0.424 71 V N 0.921 120.832 119.914 -0.006 0.000 3.040 71 V HA 1.164 5.272 4.120 -0.019 0.000 0.312 71 V C 0.001 176.072 176.094 -0.039 0.000 1.115 71 V CA 0.149 62.453 62.300 0.006 0.000 0.998 71 V CB 1.524 33.366 31.823 0.032 0.000 1.042 71 V HN 1.610 nan 8.190 nan 0.000 0.433 72 G N 1.623 110.403 108.800 -0.033 0.000 2.345 72 G HA2 0.572 4.521 3.960 -0.019 0.000 0.285 72 G HA3 0.572 4.521 3.960 -0.019 0.000 0.285 72 G C -1.640 173.215 174.900 -0.075 0.000 1.297 72 G CA -0.124 44.857 45.100 -0.200 0.000 0.875 72 G HN 2.069 nan 8.290 nan 0.000 0.506 73 F N -1.224 118.707 119.950 -0.033 0.000 2.591 73 F HA 0.733 5.249 4.527 -0.020 0.000 0.309 73 F C 0.722 176.516 175.800 -0.010 0.000 1.098 73 F CA -0.459 57.511 58.000 -0.050 0.000 0.937 73 F CB 1.859 40.796 39.000 -0.105 0.000 1.250 73 F HN 0.667 nan 8.300 nan 0.000 0.447 74 S N -0.853 114.947 115.700 0.166 0.000 2.540 74 S HA 0.369 4.828 4.470 -0.019 0.000 0.218 74 S C -0.483 174.220 174.600 0.172 0.000 0.977 74 S CA 0.477 58.739 58.200 0.103 0.000 0.918 74 S CB -0.395 62.796 63.200 -0.016 0.000 0.806 74 S HN 0.871 nan 8.310 nan 0.000 0.496 75 D N 0.428 120.951 120.400 0.205 0.000 2.766 75 D HA 0.330 4.959 4.640 -0.019 0.000 0.244 75 D C -0.528 175.823 176.300 0.085 0.000 1.198 75 D CA -0.153 53.933 54.000 0.144 0.000 0.739 75 D CB 0.965 41.818 40.800 0.087 0.000 1.379 75 D HN 0.143 nan 8.370 nan 0.000 0.437 86 E N 1.682 121.787 120.200 -0.158 0.000 2.076 86 E HA -0.086 4.252 4.350 -0.019 0.000 0.190 86 E C 2.335 178.822 176.600 -0.188 0.000 0.979 86 E CA 1.978 58.276 56.400 -0.171 0.000 0.807 86 E CB -0.935 28.701 29.700 -0.107 0.000 0.761 86 E HN 0.473 nan 8.360 nan 0.000 0.454 87 T N 0.442 114.914 114.554 -0.138 0.000 2.812 87 T HA -0.111 4.228 4.350 -0.019 0.000 0.264 87 T C 2.105 176.722 174.700 -0.140 0.000 1.042 87 T CA 0.974 63.008 62.100 -0.110 0.000 1.140 87 T CB -0.547 68.285 68.868 -0.059 0.000 0.870 87 T HN 0.076 nan 8.240 nan 0.000 0.445 88 L N 2.221 123.338 121.223 -0.177 0.000 2.013 88 L HA 0.014 4.343 4.340 -0.019 0.000 0.212 88 L C 2.902 179.601 176.870 -0.286 0.000 1.073 88 L CA 2.040 56.742 54.840 -0.229 0.000 0.753 88 L CB -1.355 40.503 42.059 -0.336 0.000 0.890 88 L HN 0.395 nan 8.230 nan 0.000 0.432 89 A N -0.831 121.700 122.820 -0.480 0.000 1.865 89 A HA -0.269 4.040 4.320 -0.019 0.000 0.217 89 A C 2.044 179.319 177.584 -0.514 0.000 1.191 89 A CA 2.113 53.609 52.037 -0.903 0.000 0.623 89 A CB -1.037 16.974 19.000 -1.647 0.000 0.826 89 A HN 0.554 nan 8.150 nan 0.000 0.444 90 D N -0.738 119.461 120.400 -0.334 0.000 2.117 90 D HA -0.091 4.538 4.640 -0.019 0.000 0.197 90 D C 2.097 178.339 176.300 -0.098 0.000 0.987 90 D CA 1.819 55.718 54.000 -0.169 0.000 0.829 90 D CB -0.813 39.915 40.800 -0.121 0.000 0.961 90 D HN 0.416 nan 8.370 nan 0.000 0.460 91 T N 1.484 115.998 114.554 -0.066 0.000 2.635 91 T HA -0.143 4.196 4.350 -0.019 0.000 0.267 91 T C 1.963 176.683 174.700 0.034 0.000 1.040 91 T CA 0.734 62.847 62.100 0.023 0.000 1.156 91 T CB -0.137 68.809 68.868 0.129 0.000 0.863 91 T HN 0.076 nan 8.240 nan 0.000 0.430 92 I N 1.360 121.948 120.570 0.030 0.000 2.226 92 I HA -0.119 4.040 4.170 -0.019 0.000 0.245 92 I C 2.689 178.814 176.117 0.013 0.000 1.100 92 I CA 1.207 62.537 61.300 0.050 0.000 1.374 92 I CB -1.541 36.495 38.000 0.059 0.000 1.057 92 I HN 0.186 nan 8.210 nan 0.000 0.413 93 S N 0.663 116.363 115.700 0.001 0.000 2.359 93 S HA -0.142 4.316 4.470 -0.019 0.000 0.224 93 S C 2.259 176.813 174.600 -0.076 0.000 1.035 93 S CA 1.375 59.583 58.200 0.012 0.000 1.018 93 S CB -0.332 62.886 63.200 0.030 0.000 0.876 93 S HN 0.246 nan 8.310 nan 0.000 0.448 94 V N 1.720 121.557 119.914 -0.129 0.000 2.295 94 V HA -0.149 3.960 4.120 -0.019 0.000 0.246 94 V C 2.052 177.793 176.094 -0.588 0.000 1.049 94 V CA 1.603 63.735 62.300 -0.280 0.000 1.024 94 V CB -0.571 31.125 31.823 -0.212 0.000 0.648 94 V HN 0.435 nan 8.190 nan 0.000 0.447 95 I N 1.026 121.362 120.570 -0.391 0.000 2.286 95 I HA -0.226 3.933 4.170 -0.019 0.000 0.248 95 I C 2.559 178.534 176.117 -0.237 0.000 1.115 95 I CA 1.767 62.845 61.300 -0.370 0.000 1.392 95 I CB -0.405 37.575 38.000 -0.034 0.000 1.065 95 I HN 0.477 nan 8.210 nan 0.000 0.418 96 S N -0.419 115.202 115.700 -0.131 0.000 2.500 96 S HA -0.149 4.310 4.470 -0.019 0.000 0.239 96 S C 1.819 176.395 174.600 -0.040 0.000 0.989 96 S CA 1.286 59.460 58.200 -0.044 0.000 0.951 96 S CB -0.970 62.231 63.200 0.002 0.000 0.759 96 S HN 0.602 nan 8.310 nan 0.000 0.523 97 T N -2.686 111.794 114.554 -0.123 0.000 3.107 97 T HA 0.256 4.595 4.350 -0.019 0.000 0.249 97 T C 1.003 175.821 174.700 0.196 0.000 1.096 97 T CA -0.216 61.884 62.100 0.000 0.000 1.012 97 T CB -0.343 68.520 68.868 -0.008 0.000 0.977 97 T HN 0.393 nan 8.240 nan 0.000 0.527 98 Y N 1.499 121.818 120.300 0.032 0.000 2.506 98 Y HA 0.450 4.989 4.550 -0.018 0.000 0.287 98 Y C 1.441 177.355 175.900 0.023 0.000 1.147 98 Y CA -0.916 57.201 58.100 0.029 0.000 1.241 98 Y CB -0.408 38.072 38.460 0.034 0.000 1.279 98 Y HN 0.292 nan 8.280 nan 0.000 0.527 99 V N -1.747 118.289 119.914 0.203 0.000 3.193 99 V HA 0.453 4.562 4.120 -0.019 0.000 0.320 99 V C 0.610 176.743 176.094 0.065 0.000 1.112 99 V CA -0.634 61.733 62.300 0.112 0.000 1.026 99 V CB 1.836 33.714 31.823 0.091 0.000 1.128 99 V HN 0.088 nan 8.190 nan 0.000 0.452 100 D N 0.918 121.345 120.400 0.044 0.000 2.327 100 D HA 0.420 5.049 4.640 -0.019 0.000 0.205 100 D C 0.592 176.892 176.300 -0.001 0.000 0.989 100 D CA 1.561 55.577 54.000 0.026 0.000 0.873 100 D CB 1.187 42.011 40.800 0.039 0.000 0.955 100 D HN 0.959 nan 8.370 nan 0.000 0.515 101 A N 0.255 123.074 122.820 -0.002 0.000 2.604 101 A HA 0.617 4.925 4.320 -0.019 0.000 0.295 101 A C -1.572 175.997 177.584 -0.026 0.000 1.067 101 A CA -0.605 51.419 52.037 -0.022 0.000 0.683 101 A CB 1.204 20.189 19.000 -0.025 0.000 1.281 101 A HN 0.002 nan 8.150 nan 0.000 0.407 102 I N 1.351 121.901 120.570 -0.033 0.000 2.418 102 I HA 0.456 4.615 4.170 -0.019 0.000 0.287 102 I C -0.886 175.162 176.117 -0.114 0.000 1.008 102 I CA -0.952 60.316 61.300 -0.054 0.000 1.104 102 I CB 1.977 39.972 38.000 -0.007 0.000 1.264 102 I HN 0.318 nan 8.210 nan 0.000 0.438 103 V N 7.579 127.373 119.914 -0.201 0.000 2.357 103 V HA 0.526 4.634 4.120 -0.019 0.000 0.284 103 V C 0.020 175.872 176.094 -0.404 0.000 1.018 103 V CA -0.422 61.660 62.300 -0.364 0.000 0.841 103 V CB 1.430 32.938 31.823 -0.526 0.000 0.991 103 V HN 0.749 nan 8.190 nan 0.000 0.437 104 M N 4.203 123.559 119.600 -0.406 0.000 2.550 104 M HA 1.008 5.477 4.480 -0.019 0.000 0.292 104 M C -1.053 174.947 176.300 -0.500 0.000 1.221 104 M CA -0.720 54.331 55.300 -0.415 0.000 0.873 104 M CB 2.629 35.221 32.600 -0.014 0.000 1.727 104 M HN 0.501 nan 8.290 nan 0.000 0.459 105 A N 1.597 124.073 122.820 -0.574 0.000 2.374 105 A HA 0.810 5.119 4.320 -0.019 0.000 0.305 105 A C -1.801 175.804 177.584 0.034 0.000 1.053 105 A CA -0.438 51.390 52.037 -0.347 0.000 0.726 105 A CB 1.084 19.780 19.000 -0.507 0.000 1.229 105 A HN 0.936 nan 8.150 nan 0.000 0.431 106 H N 3.731 122.795 119.070 -0.010 0.000 2.947 106 H HA 0.382 4.926 4.556 -0.019 0.000 0.354 106 H C -2.432 172.901 175.328 0.008 0.000 1.085 106 H CA -1.436 54.623 56.048 0.019 0.000 1.253 106 H CB 2.821 32.493 29.762 -0.151 0.000 1.757 106 H HN 0.405 nan 8.280 nan 0.000 0.523 107 P HA -0.057 nan 4.420 nan 0.000 0.221 107 P C -0.130 177.286 177.300 0.194 0.000 1.150 107 P CA 0.790 63.967 63.100 0.128 0.000 0.800 107 P CB 0.674 32.396 31.700 0.037 0.000 0.787 108 Q N 1.140 121.160 119.800 0.365 0.000 2.286 108 Q HA 0.177 4.506 4.340 -0.019 0.000 0.257 108 Q C 0.079 176.088 176.000 0.015 0.000 0.941 108 Q CA -0.289 55.590 55.803 0.127 0.000 0.912 108 Q CB 1.022 29.797 28.738 0.061 0.000 1.192 108 Q HN 0.324 nan 8.270 nan 0.000 0.410 109 E N 0.562 120.764 120.200 0.004 0.000 2.384 109 E HA 0.140 4.478 4.350 -0.019 0.000 0.266 109 E C 0.726 177.291 176.600 -0.057 0.000 1.012 109 E CA 0.538 56.930 56.400 -0.014 0.000 0.901 109 E CB 0.578 30.282 29.700 0.007 0.000 0.967 109 E HN 0.981 nan 8.360 nan 0.000 0.435 110 G N 2.329 111.094 108.800 -0.060 0.000 2.253 110 G HA2 -0.428 3.521 3.960 -0.019 0.000 0.251 110 G HA3 -0.428 3.521 3.960 -0.019 0.000 0.251 110 G C 1.168 175.992 174.900 -0.127 0.000 0.998 110 G CA 0.679 45.733 45.100 -0.078 0.000 0.621 110 G HN 0.675 nan 8.290 nan 0.000 0.524 111 A N 0.720 123.418 122.820 -0.203 0.000 1.915 111 A HA 0.142 4.450 4.320 -0.019 0.000 0.220 111 A C 2.895 180.335 177.584 -0.239 0.000 1.198 111 A CA 3.612 55.436 52.037 -0.354 0.000 0.647 111 A CB -1.088 17.493 19.000 -0.698 0.000 0.825 111 A HN 1.958 nan 8.150 nan 0.000 0.456 112 A N -0.963 121.767 122.820 -0.150 0.000 1.898 112 A HA -0.104 4.205 4.320 -0.019 0.000 0.216 112 A C 2.180 179.704 177.584 -0.100 0.000 1.181 112 A CA 2.080 54.057 52.037 -0.099 0.000 0.620 112 A CB -0.416 18.551 19.000 -0.054 0.000 0.819 112 A HN 0.469 nan 8.150 nan 0.000 0.442 113 R N -0.393 120.051 120.500 -0.094 0.000 2.081 113 R HA -0.095 4.234 4.340 -0.019 0.000 0.235 113 R C 1.909 178.146 176.300 -0.105 0.000 1.131 113 R CA 1.620 57.658 56.100 -0.103 0.000 0.960 113 R CB -0.876 29.377 30.300 -0.079 0.000 0.856 113 R HN 0.449 nan 8.270 nan 0.000 0.436 114 L N 0.250 121.428 121.223 -0.075 0.000 2.046 114 L HA -0.001 4.328 4.340 -0.019 0.000 0.208 114 L C 2.045 178.963 176.870 0.079 0.000 1.077 114 L CA 2.263 57.104 54.840 0.001 0.000 0.747 114 L CB -1.106 40.938 42.059 -0.025 0.000 0.896 114 L HN 0.237 nan 8.230 nan 0.000 0.432 115 A N -0.781 122.031 122.820 -0.013 0.000 1.908 115 A HA -0.277 4.032 4.320 -0.019 0.000 0.218 115 A C 2.358 179.943 177.584 0.003 0.000 1.181 115 A CA 2.642 54.694 52.037 0.024 0.000 0.627 115 A CB -1.550 17.433 19.000 -0.029 0.000 0.818 115 A HN 0.670 nan 8.150 nan 0.000 0.445 116 T N -1.854 112.599 114.554 -0.168 0.000 2.897 116 T HA -0.142 4.197 4.350 -0.019 0.000 0.271 116 T C 1.364 175.904 174.700 -0.267 0.000 1.084 116 T CA 1.600 63.447 62.100 -0.422 0.000 1.123 116 T CB -0.453 67.934 68.868 -0.801 0.000 0.865 116 T HN 0.675 nan 8.240 nan 0.000 0.496 117 E N -0.126 119.955 120.200 -0.199 0.000 2.358 117 E HA 0.103 4.442 4.350 -0.019 0.000 0.195 117 E C 0.648 176.909 176.600 -0.565 0.000 1.010 117 E CA 0.617 56.789 56.400 -0.381 0.000 0.856 117 E CB -0.050 29.360 29.700 -0.482 0.000 0.795 117 E HN 0.658 nan 8.360 nan 0.000 0.504 118 F N -0.567 119.341 119.950 -0.071 0.000 2.706 118 F HA 0.097 4.612 4.527 -0.020 0.000 0.313 118 F C 1.906 177.689 175.800 -0.028 0.000 1.096 118 F CA -0.119 57.853 58.000 -0.047 0.000 1.219 118 F CB 0.786 39.754 39.000 -0.053 0.000 1.051 118 F HN -0.080 nan 8.300 nan 0.000 0.568 119 S N -0.895 114.872 115.700 0.112 0.000 2.575 119 S HA 0.434 4.892 4.470 -0.019 0.000 0.215 119 S C 1.550 176.193 174.600 0.073 0.000 0.966 119 S CA 0.378 58.640 58.200 0.103 0.000 0.911 119 S CB -0.543 62.740 63.200 0.138 0.000 0.780 119 S HN 0.527 nan 8.310 nan 0.000 0.514 120 G N 3.433 112.259 108.800 0.045 0.000 2.591 120 G HA2 -0.449 3.500 3.960 -0.019 0.000 0.298 120 G HA3 -0.449 3.500 3.960 -0.019 0.000 0.298 120 G C 0.326 175.241 174.900 0.025 0.000 1.195 120 G CA 0.472 45.585 45.100 0.021 0.000 0.989 120 G HN 0.902 nan 8.290 nan 0.000 0.551 121 N N 0.048 118.746 118.700 -0.003 0.000 2.322 121 N HA 0.339 5.067 4.740 -0.019 0.000 0.194 121 N C 0.303 175.765 175.510 -0.080 0.000 1.126 121 N CA 0.734 53.758 53.050 -0.044 0.000 0.845 121 N CB 0.625 39.083 38.487 -0.047 0.000 0.976 121 N HN 0.608 nan 8.380 nan 0.000 0.475 122 V N 2.301 122.195 119.914 -0.034 0.000 2.385 122 V HA 0.327 4.436 4.120 -0.019 0.000 0.269 122 V C -2.077 173.971 176.094 -0.076 0.000 1.043 122 V CA -1.797 60.475 62.300 -0.048 0.000 0.906 122 V CB 1.092 32.917 31.823 0.004 0.000 0.995 122 V HN 0.130 nan 8.190 nan 0.000 0.467 123 P HA 0.189 nan 4.420 nan 0.000 0.271 123 P C -0.682 176.585 177.300 -0.055 0.000 1.216 123 P CA -0.016 62.876 63.100 -0.347 0.000 0.776 123 P CB 0.861 32.383 31.700 -0.298 0.000 0.881 124 V N 4.323 124.353 119.914 0.194 0.000 2.459 124 V HA 0.331 4.440 4.120 -0.019 0.000 0.295 124 V C 0.201 176.361 176.094 0.110 0.000 1.029 124 V CA -0.533 61.889 62.300 0.203 0.000 0.874 124 V CB 1.345 33.319 31.823 0.252 0.000 0.985 124 V HN 0.327 nan 8.190 nan 0.000 0.438 125 L N 4.206 125.427 121.223 -0.003 0.000 2.325 125 L HA 0.492 4.820 4.340 -0.019 0.000 0.281 125 L C 0.064 176.879 176.870 -0.092 0.000 1.004 125 L CA -0.204 54.621 54.840 -0.024 0.000 0.823 125 L CB 1.620 43.646 42.059 -0.055 0.000 1.236 125 L HN 0.584 nan 8.230 nan 0.000 0.415 126 N N 2.271 120.964 118.700 -0.012 0.000 2.430 126 N HA 0.337 5.066 4.740 -0.019 0.000 0.265 126 N C 0.299 175.766 175.510 -0.072 0.000 1.100 126 N CA 0.105 53.131 53.050 -0.039 0.000 0.961 126 N CB 1.756 40.263 38.487 0.033 0.000 1.075 126 N HN 0.685 nan 8.380 nan 0.000 0.478 127 A N 2.179 124.846 122.820 -0.255 0.000 2.387 127 A HA 0.576 4.885 4.320 -0.019 0.000 0.234 127 A C 0.805 178.015 177.584 -0.624 0.000 1.253 127 A CA 0.465 52.265 52.037 -0.394 0.000 0.894 127 A CB -0.642 18.128 19.000 -0.384 0.000 0.963 127 A HN 0.945 nan 8.150 nan 0.000 0.508 135 P HA -0.277 nan 4.420 nan 0.000 0.217 135 P C 1.375 178.791 177.300 0.193 0.000 1.158 135 P CA 3.015 66.231 63.100 0.193 0.000 0.887 135 P CB -0.385 31.430 31.700 0.192 0.000 0.792 136 T N -3.707 111.037 114.554 0.317 0.000 2.977 136 T HA -0.164 4.175 4.350 -0.019 0.000 0.271 136 T C 1.957 176.731 174.700 0.123 0.000 1.105 136 T CA 1.209 63.445 62.100 0.226 0.000 1.116 136 T CB -0.655 68.358 68.868 0.241 0.000 0.878 136 T HN 0.095 nan 8.240 nan 0.000 0.509 137 Q N 1.430 121.238 119.800 0.014 0.000 2.096 137 Q HA 0.002 4.331 4.340 -0.019 0.000 0.197 137 Q C 2.300 178.332 176.000 0.054 0.000 0.964 137 Q CA 1.858 57.637 55.803 -0.039 0.000 0.838 137 Q CB -0.756 27.840 28.738 -0.238 0.000 0.906 137 Q HN 0.530 nan 8.270 nan 0.000 0.444 138 T N 0.897 115.480 114.554 0.050 0.000 2.821 138 T HA -0.042 4.296 4.350 -0.019 0.000 0.267 138 T C 1.700 176.467 174.700 0.112 0.000 1.046 138 T CA 1.087 63.230 62.100 0.073 0.000 1.139 138 T CB -0.204 68.703 68.868 0.063 0.000 0.871 138 T HN 0.185 nan 8.240 nan 0.000 0.454 139 L N 0.945 122.240 121.223 0.119 0.000 2.012 139 L HA -0.111 4.218 4.340 -0.019 0.000 0.210 139 L C 2.403 179.383 176.870 0.183 0.000 1.073 139 L CA 1.160 56.083 54.840 0.139 0.000 0.748 139 L CB -0.634 41.492 42.059 0.111 0.000 0.891 139 L HN 0.327 nan 8.230 nan 0.000 0.431 140 L N -2.994 118.331 121.223 0.170 0.000 2.217 140 L HA -0.053 4.276 4.340 -0.019 0.000 0.211 140 L C 1.775 178.807 176.870 0.271 0.000 1.107 140 L CA 1.536 56.519 54.840 0.239 0.000 0.783 140 L CB -0.926 41.239 42.059 0.178 0.000 0.919 140 L HN 0.047 nan 8.230 nan 0.000 0.442 141 D N 0.653 121.183 120.400 0.217 0.000 2.117 141 D HA -0.094 4.534 4.640 -0.019 0.000 0.198 141 D C 2.338 178.742 176.300 0.174 0.000 0.982 141 D CA 1.653 55.787 54.000 0.223 0.000 0.828 141 D CB -0.218 40.697 40.800 0.192 0.000 0.967 141 D HN 0.410 nan 8.370 nan 0.000 0.464 142 L N -0.304 121.011 121.223 0.154 0.000 2.027 142 L HA -0.094 4.235 4.340 -0.019 0.000 0.206 142 L C 2.388 179.342 176.870 0.140 0.000 1.074 142 L CA 0.710 55.616 54.840 0.111 0.000 0.745 142 L CB -0.428 41.704 42.059 0.123 0.000 0.898 142 L HN -0.024 nan 8.230 nan 0.000 0.433 143 F N 0.780 120.771 119.950 0.069 0.000 2.095 143 F HA -0.310 4.205 4.527 -0.019 0.000 0.298 143 F C 2.495 178.350 175.800 0.091 0.000 1.104 143 F CA 2.066 60.114 58.000 0.079 0.000 1.232 143 F CB -0.127 38.942 39.000 0.115 0.000 0.987 143 F HN -0.028 nan 8.300 nan 0.000 0.475 144 T N 1.286 115.895 114.554 0.092 0.000 2.788 144 T HA -0.172 4.167 4.350 -0.019 0.000 0.268 144 T C 1.958 176.636 174.700 -0.037 0.000 1.044 144 T CA 1.750 63.873 62.100 0.037 0.000 1.139 144 T CB -0.386 68.625 68.868 0.238 0.000 0.867 144 T HN 0.273 nan 8.240 nan 0.000 0.454 145 I N 0.774 121.336 120.570 -0.013 0.000 2.202 145 I HA -0.201 3.957 4.170 -0.019 0.000 0.242 145 I C 2.817 178.852 176.117 -0.138 0.000 1.091 145 I CA 1.355 62.618 61.300 -0.062 0.000 1.368 145 I CB -0.368 37.606 38.000 -0.043 0.000 1.058 145 I HN 0.228 nan 8.210 nan 0.000 0.410 146 Q N 1.016 120.721 119.800 -0.158 0.000 2.096 146 Q HA -0.281 4.048 4.340 -0.019 0.000 0.204 146 Q C 2.114 177.987 176.000 -0.210 0.000 0.982 146 Q CA 1.935 57.630 55.803 -0.180 0.000 0.850 146 Q CB -0.077 28.578 28.738 -0.138 0.000 0.901 146 Q HN 0.435 nan 8.270 nan 0.000 0.422 147 E N -1.034 118.978 120.200 -0.313 0.000 2.047 147 E HA -0.171 4.168 4.350 -0.019 0.000 0.191 147 E C 1.795 178.264 176.600 -0.218 0.000 0.987 147 E CA 1.716 57.922 56.400 -0.324 0.000 0.799 147 E CB -0.013 29.376 29.700 -0.518 0.000 0.752 147 E HN 0.624 nan 8.360 nan 0.000 0.449 148 T N -1.630 112.790 114.554 -0.223 0.000 2.985 148 T HA -0.033 4.305 4.350 -0.019 0.000 0.266 148 T C 1.582 176.146 174.700 -0.227 0.000 1.076 148 T CA 0.580 62.512 62.100 -0.281 0.000 1.135 148 T CB 0.184 68.786 68.868 -0.443 0.000 0.890 148 T HN 0.062 nan 8.240 nan 0.000 0.480 149 Q N 0.385 120.077 119.800 -0.180 0.000 2.280 149 Q HA 0.311 4.640 4.340 -0.019 0.000 0.228 149 Q C 1.647 177.574 176.000 -0.122 0.000 0.857 149 Q CA 0.585 56.302 55.803 -0.144 0.000 0.939 149 Q CB 0.603 29.265 28.738 -0.128 0.000 1.114 149 Q HN 0.707 nan 8.270 nan 0.000 0.514 150 G N 3.010 111.733 108.800 -0.128 0.000 2.198 150 G HA2 -0.325 3.624 3.960 -0.019 0.000 0.260 150 G HA3 -0.325 3.624 3.960 -0.019 0.000 0.260 150 G C 0.099 174.944 174.900 -0.091 0.000 1.025 150 G CA 0.915 45.954 45.100 -0.101 0.000 0.769 150 G HN 0.453 nan 8.290 nan 0.000 0.507 151 R N -2.656 117.774 120.500 -0.117 0.000 3.033 151 R HA 0.451 4.780 4.340 -0.019 0.000 0.284 151 R C -0.649 175.529 176.300 -0.203 0.000 0.997 151 R CA -0.916 55.106 56.100 -0.128 0.000 0.851 151 R CB -0.109 30.139 30.300 -0.086 0.000 1.297 151 R HN 0.243 nan 8.270 nan 0.000 0.518 152 L N 0.321 121.364 121.223 -0.301 0.000 3.016 152 L HA 0.297 4.626 4.340 -0.019 0.000 0.267 152 L C -0.431 176.249 176.870 -0.317 0.000 1.182 152 L CA -0.201 54.339 54.840 -0.501 0.000 0.997 152 L CB 0.416 41.725 42.059 -1.250 0.000 1.354 152 L HN 0.679 nan 8.230 nan 0.000 0.569 153 D N -1.675 118.645 120.400 -0.133 0.000 2.419 153 D HA 0.147 4.776 4.640 -0.019 0.000 0.234 153 D C -0.367 175.903 176.300 -0.050 0.000 1.014 153 D CA -0.564 53.426 54.000 -0.016 0.000 0.919 153 D CB 1.285 42.130 40.800 0.075 0.000 1.366 153 D HN -0.055 nan 8.370 nan 0.000 0.490 154 N N -0.219 118.450 118.700 -0.053 0.000 2.740 154 N HA -0.154 4.574 4.740 -0.019 0.000 0.248 154 N C -0.634 174.838 175.510 -0.063 0.000 1.062 154 N CA 0.415 53.428 53.050 -0.062 0.000 0.704 154 N CB -1.003 37.471 38.487 -0.022 0.000 0.968 154 N HN 0.487 nan 8.380 nan 0.000 0.547 155 L N 0.091 121.235 121.223 -0.132 0.000 2.322 155 L HA 0.426 4.755 4.340 -0.019 0.000 0.269 155 L C 0.577 177.328 176.870 -0.199 0.000 1.012 155 L CA -0.754 54.026 54.840 -0.101 0.000 0.815 155 L CB 1.498 43.473 42.059 -0.141 0.000 1.295 155 L HN 0.106 nan 8.230 nan 0.000 0.438 156 H N 1.492 120.453 119.070 -0.181 0.000 2.623 156 H HA 0.399 4.944 4.556 -0.019 0.000 0.299 156 H C -1.097 174.147 175.328 -0.140 0.000 1.052 156 H CA -0.472 55.470 56.048 -0.177 0.000 1.231 156 H CB 1.766 31.545 29.762 0.028 0.000 1.389 156 H HN 0.160 nan 8.280 nan 0.000 0.469 157 V N 2.623 122.405 119.914 -0.220 0.000 2.495 157 V HA 0.528 4.636 4.120 -0.019 0.000 0.298 157 V C 0.075 176.220 176.094 0.087 0.000 1.031 157 V CA -0.823 61.436 62.300 -0.067 0.000 0.871 157 V CB 1.536 33.262 31.823 -0.162 0.000 0.988 157 V HN 0.836 nan 8.190 nan 0.000 0.432 158 A N 5.960 128.919 122.820 0.231 0.000 2.337 158 A HA 0.972 5.281 4.320 -0.019 0.000 0.329 158 A C -0.643 177.126 177.584 0.309 0.000 1.146 158 A CA -0.649 51.569 52.037 0.301 0.000 0.800 158 A CB 1.316 20.478 19.000 0.269 0.000 1.220 158 A HN 0.818 nan 8.150 nan 0.000 0.472 159 M N 2.197 122.017 119.600 0.366 0.000 2.326 159 M HA 0.508 4.977 4.480 -0.019 0.000 0.306 159 M C -1.317 175.168 176.300 0.308 0.000 1.054 159 M CA -0.559 54.965 55.300 0.373 0.000 0.922 159 M CB 2.288 35.141 32.600 0.421 0.000 1.632 159 M HN 0.372 nan 8.290 nan 0.000 0.436 160 V N 1.931 121.977 119.914 0.219 0.000 2.656 160 V HA 0.989 5.097 4.120 -0.019 0.000 0.307 160 V C 0.351 176.487 176.094 0.070 0.000 1.051 160 V CA -0.024 62.376 62.300 0.167 0.000 0.893 160 V CB 1.410 33.337 31.823 0.172 0.000 0.999 160 V HN 1.134 nan 8.190 nan 0.000 0.426 161 G N 3.599 112.394 108.800 -0.007 0.000 2.395 161 G HA2 -0.122 3.826 3.960 -0.019 0.000 0.201 161 G HA3 -0.122 3.826 3.960 -0.019 0.000 0.201 161 G C -0.611 174.176 174.900 -0.189 0.000 1.206 161 G CA 0.022 45.048 45.100 -0.122 0.000 1.210 161 G HN 0.739 nan 8.290 nan 0.000 0.557 162 D N 2.034 122.367 120.400 -0.111 0.000 2.551 162 D HA 0.377 5.006 4.640 -0.019 0.000 0.223 162 D C 1.967 178.214 176.300 -0.090 0.000 1.144 162 D CA -0.175 53.785 54.000 -0.068 0.000 1.025 162 D CB -0.434 40.386 40.800 0.033 0.000 1.085 162 D HN 0.404 nan 8.370 nan 0.000 0.506 163 L N 1.854 122.998 121.223 -0.132 0.000 2.376 163 L HA -0.044 4.285 4.340 -0.019 0.000 0.219 163 L C 2.372 179.157 176.870 -0.141 0.000 1.133 163 L CA 0.515 55.248 54.840 -0.178 0.000 0.816 163 L CB -0.185 41.755 42.059 -0.199 0.000 0.933 163 L HN 0.247 nan 8.230 nan 0.000 0.449 164 K N 0.481 120.783 120.400 -0.163 0.000 2.044 164 K HA -0.132 4.177 4.320 -0.019 0.000 0.204 164 K C 1.779 178.216 176.600 -0.271 0.000 1.049 164 K CA 1.319 57.450 56.287 -0.261 0.000 0.945 164 K CB -0.048 32.175 32.500 -0.463 0.000 0.724 164 K HN 0.212 nan 8.250 nan 0.000 0.440 165 Y N 0.365 120.687 120.300 0.036 0.000 2.478 165 Y HA 0.240 4.777 4.550 -0.021 0.000 0.261 165 Y C 1.113 176.989 175.900 -0.040 0.000 1.127 165 Y CA -0.131 57.997 58.100 0.047 0.000 1.288 165 Y CB 0.482 38.954 38.460 0.020 0.000 1.084 165 Y HN 0.068 nan 8.280 nan 0.000 0.530 166 G N 1.028 109.761 108.800 -0.112 0.000 2.389 166 G HA2 0.061 4.010 3.960 -0.019 0.000 0.287 166 G HA3 0.061 4.010 3.960 -0.019 0.000 0.287 166 G C 0.729 175.331 174.900 -0.496 0.000 1.126 166 G CA -0.384 44.575 45.100 -0.236 0.000 1.073 166 G HN 0.334 nan 8.290 nan 0.000 0.429 167 R N 1.320 121.738 120.500 -0.138 0.000 2.092 167 R HA -0.101 4.228 4.340 -0.019 0.000 0.231 167 R C 2.798 179.058 176.300 -0.065 0.000 1.119 167 R CA 1.500 57.593 56.100 -0.011 0.000 0.970 167 R CB -0.317 30.037 30.300 0.090 0.000 0.864 167 R HN 0.608 nan 8.270 nan 0.000 0.440 168 T N 0.688 115.203 114.554 -0.065 0.000 2.720 168 T HA -0.112 4.227 4.350 -0.019 0.000 0.268 168 T C 1.997 176.646 174.700 -0.085 0.000 1.037 168 T CA 1.851 63.940 62.100 -0.019 0.000 1.144 168 T CB -0.205 68.708 68.868 0.074 0.000 0.864 168 T HN 0.200 nan 8.240 nan 0.000 0.444 169 V N -1.058 118.758 119.914 -0.164 0.000 2.667 169 V HA -0.014 4.095 4.120 -0.019 0.000 0.252 169 V C 2.150 178.142 176.094 -0.171 0.000 1.065 169 V CA 1.948 64.126 62.300 -0.203 0.000 1.083 169 V CB -1.394 30.334 31.823 -0.158 0.000 0.692 169 V HN 0.672 nan 8.190 nan 0.000 0.468 170 H N 0.709 119.705 119.070 -0.123 0.000 2.293 170 H HA -0.093 4.453 4.556 -0.016 0.000 0.300 170 H C 2.758 178.028 175.328 -0.097 0.000 1.082 170 H CA 1.626 57.585 56.048 -0.149 0.000 1.308 170 H CB -0.171 29.538 29.762 -0.089 0.000 1.375 170 H HN 0.417 nan 8.280 nan 0.000 0.495 171 S N 0.458 116.202 115.700 0.074 0.000 2.370 171 S HA -0.143 4.316 4.470 -0.019 0.000 0.226 171 S C 2.079 176.690 174.600 0.018 0.000 1.033 171 S CA 1.030 59.259 58.200 0.049 0.000 1.011 171 S CB -0.265 62.962 63.200 0.046 0.000 0.852 171 S HN 0.162 nan 8.310 nan 0.000 0.457 172 L N 1.450 122.648 121.223 -0.041 0.000 2.027 172 L HA -0.064 4.264 4.340 -0.019 0.000 0.206 172 L C 2.333 179.209 176.870 0.010 0.000 1.074 172 L CA 1.997 56.798 54.840 -0.066 0.000 0.745 172 L CB -1.486 40.403 42.059 -0.283 0.000 0.898 172 L HN 0.222 nan 8.230 nan 0.000 0.433 173 T N -0.545 113.987 114.554 -0.037 0.000 2.652 173 T HA -0.245 4.094 4.350 -0.019 0.000 0.267 173 T C 1.793 176.462 174.700 -0.053 0.000 1.039 173 T CA 1.855 63.903 62.100 -0.087 0.000 1.153 173 T CB -0.246 68.463 68.868 -0.264 0.000 0.863 173 T HN 0.474 nan 8.240 nan 0.000 0.428 174 Q N 0.766 120.542 119.800 -0.040 0.000 2.077 174 Q HA -0.134 4.194 4.340 -0.019 0.000 0.206 174 Q C 2.739 178.779 176.000 0.067 0.000 0.989 174 Q CA 1.646 57.449 55.803 -0.001 0.000 0.853 174 Q CB -0.410 28.340 28.738 0.019 0.000 0.907 174 Q HN 0.575 nan 8.270 nan 0.000 0.418 175 A N 0.887 123.769 122.820 0.103 0.000 1.877 175 A HA -0.147 4.161 4.320 -0.019 0.000 0.216 175 A C 2.110 179.873 177.584 0.299 0.000 1.186 175 A CA 1.163 53.304 52.037 0.173 0.000 0.620 175 A CB -0.697 18.410 19.000 0.178 0.000 0.822 175 A HN 0.289 nan 8.150 nan 0.000 0.443 176 L N -0.645 120.766 121.223 0.313 0.000 2.131 176 L HA -0.166 4.163 4.340 -0.019 0.000 0.210 176 L C 2.892 180.037 176.870 0.458 0.000 1.092 176 L CA 0.842 55.938 54.840 0.426 0.000 0.759 176 L CB -0.432 41.866 42.059 0.400 0.000 0.903 176 L HN 0.424 nan 8.230 nan 0.000 0.435 177 A N -0.113 122.918 122.820 0.351 0.000 2.178 177 A HA -0.174 4.135 4.320 -0.019 0.000 0.218 177 A C 2.120 179.792 177.584 0.146 0.000 1.157 177 A CA 1.244 53.434 52.037 0.255 0.000 0.689 177 A CB -0.344 18.718 19.000 0.104 0.000 0.787 177 A HN 0.365 nan 8.150 nan 0.000 0.465 178 K N -1.430 119.028 120.400 0.097 0.000 2.459 178 K HA 0.174 4.483 4.320 -0.019 0.000 0.193 178 K C -0.704 175.712 176.600 -0.306 0.000 1.030 178 K CA 0.081 56.285 56.287 -0.138 0.000 1.026 178 K CB 0.073 32.412 32.500 -0.269 0.000 0.809 178 K HN 0.485 nan 8.250 nan 0.000 0.504 179 F N 0.910 120.894 119.950 0.058 0.000 2.497 179 F HA 0.239 4.755 4.527 -0.019 0.000 0.331 179 F C 0.432 176.249 175.800 0.028 0.000 1.060 179 F CA -1.263 56.758 58.000 0.035 0.000 0.989 179 F CB 0.921 39.935 39.000 0.025 0.000 1.245 179 F HN -0.168 nan 8.300 nan 0.000 0.486 180 D N 0.146 120.657 120.400 0.184 0.000 2.175 180 D HA 0.409 5.038 4.640 -0.019 0.000 0.248 180 D C 0.824 177.155 176.300 0.051 0.000 1.047 180 D CA 0.273 54.328 54.000 0.092 0.000 0.883 180 D CB 1.613 42.449 40.800 0.059 0.000 1.180 180 D HN 0.795 nan 8.370 nan 0.000 0.438 181 G N 1.863 110.673 108.800 0.018 0.000 2.143 181 G HA2 -0.251 3.698 3.960 -0.019 0.000 0.248 181 G HA3 -0.251 3.698 3.960 -0.019 0.000 0.248 181 G C 0.063 174.896 174.900 -0.112 0.000 0.991 181 G CA -0.410 44.670 45.100 -0.034 0.000 0.689 181 G HN 0.472 nan 8.290 nan 0.000 0.522 182 N N 0.043 118.668 118.700 -0.125 0.000 2.514 182 N HA 0.525 5.254 4.740 -0.019 0.000 0.277 182 N C 0.255 175.493 175.510 -0.453 0.000 1.126 182 N CA -0.168 52.674 53.050 -0.347 0.000 0.978 182 N CB 1.370 39.582 38.487 -0.460 0.000 1.106 182 N HN 0.460 nan 8.380 nan 0.000 0.461 183 R N 2.025 122.118 120.500 -0.678 0.000 2.387 183 R HA 0.448 4.776 4.340 -0.019 0.000 0.314 183 R C -1.543 174.221 176.300 -0.893 0.000 0.958 183 R CA -0.334 55.362 56.100 -0.673 0.000 0.846 183 R CB 0.073 29.881 30.300 -0.820 0.000 1.147 183 R HN 0.329 nan 8.270 nan 0.000 0.447 184 F N 3.955 123.564 119.950 -0.568 0.000 2.507 184 F HA 0.492 5.010 4.527 -0.016 0.000 0.327 184 F C -0.640 174.615 175.800 -0.909 0.000 1.068 184 F CA -0.558 57.027 58.000 -0.692 0.000 0.965 184 F CB 1.459 40.082 39.000 -0.628 0.000 1.192 184 F HN 0.367 nan 8.300 nan 0.000 0.476 185 Y N 1.688 121.832 120.300 -0.260 0.000 2.338 185 Y HA 0.523 5.062 4.550 -0.019 0.000 0.333 185 Y C -1.174 174.655 175.900 -0.119 0.000 0.968 185 Y CA -1.414 56.600 58.100 -0.144 0.000 1.123 185 Y CB 1.011 39.448 38.460 -0.038 0.000 1.165 185 Y HN 0.273 nan 8.280 nan 0.000 0.452 186 F N 4.179 124.407 119.950 0.464 0.000 2.427 186 F HA 0.614 5.131 4.527 -0.017 0.000 0.346 186 F C -0.455 175.522 175.800 0.296 0.000 1.120 186 F CA -1.682 56.495 58.000 0.294 0.000 1.033 186 F CB 1.017 40.120 39.000 0.172 0.000 1.126 186 F HN 0.227 nan 8.300 nan 0.000 0.462 187 I N 3.469 124.295 120.570 0.427 0.000 2.495 187 I HA 0.694 4.853 4.170 -0.019 0.000 0.277 187 I C -0.306 175.963 176.117 0.252 0.000 1.045 187 I CA -0.134 61.380 61.300 0.356 0.000 1.135 187 I CB 1.031 39.231 38.000 0.333 0.000 1.241 187 I HN 0.671 nan 8.210 nan 0.000 0.469 188 A N 6.267 129.186 122.820 0.165 0.000 2.609 188 A HA 0.948 5.257 4.320 -0.019 0.000 0.291 188 A C -2.984 174.467 177.584 -0.222 0.000 1.096 188 A CA -1.526 50.394 52.037 -0.196 0.000 0.684 188 A CB 1.387 20.305 19.000 -0.137 0.000 1.282 188 A HN 0.275 nan 8.150 nan 0.000 0.412 189 P HA 0.120 nan 4.420 nan 0.000 0.268 189 P C 0.055 177.329 177.300 -0.044 0.000 1.204 189 P CA 0.133 63.103 63.100 -0.216 0.000 0.768 189 P CB 0.491 32.016 31.700 -0.292 0.000 0.842 190 D N 2.944 123.379 120.400 0.058 0.000 2.191 190 D HA -0.257 4.372 4.640 -0.019 0.000 0.190 190 D C 1.610 177.919 176.300 0.015 0.000 1.007 190 D CA 2.281 56.310 54.000 0.048 0.000 0.865 190 D CB -0.323 40.517 40.800 0.067 0.000 0.929 190 D HN 0.464 nan 8.370 nan 0.000 0.447 191 A N -0.068 122.762 122.820 0.017 0.000 2.167 191 A HA 0.051 4.359 4.320 -0.019 0.000 0.214 191 A C 1.777 179.357 177.584 -0.006 0.000 1.151 191 A CA 0.330 52.378 52.037 0.020 0.000 0.735 191 A CB -0.081 18.952 19.000 0.054 0.000 0.802 191 A HN 0.217 nan 8.150 nan 0.000 0.467 192 L N -0.124 121.071 121.223 -0.048 0.000 3.154 192 L HA 0.410 4.738 4.340 -0.019 0.000 0.266 192 L C 0.670 177.459 176.870 -0.136 0.000 1.300 192 L CA -0.510 54.280 54.840 -0.085 0.000 1.028 192 L CB 0.198 42.224 42.059 -0.055 0.000 1.412 192 L HN 0.254 nan 8.230 nan 0.000 0.564 193 A N 0.473 123.220 122.820 -0.123 0.000 2.366 193 A HA 0.369 4.678 4.320 -0.019 0.000 0.249 193 A C 0.212 177.663 177.584 -0.223 0.000 1.084 193 A CA -0.401 51.556 52.037 -0.134 0.000 0.794 193 A CB 0.292 19.244 19.000 -0.080 0.000 1.034 193 A HN 0.317 nan 8.150 nan 0.000 0.491 194 M N 2.853 122.261 119.600 -0.319 0.000 2.284 194 M HA 0.196 4.664 4.480 -0.019 0.000 0.351 194 M C -1.983 174.024 176.300 -0.489 0.000 1.443 194 M CA -1.913 53.084 55.300 -0.506 0.000 1.031 194 M CB -0.227 31.776 32.600 -0.995 0.000 1.893 194 M HN 0.396 nan 8.290 nan 0.000 0.456 195 P HA -0.051 nan 4.420 nan 0.000 0.265 195 P C -0.233 176.739 177.300 -0.546 0.000 1.187 195 P CA 0.069 62.859 63.100 -0.517 0.000 0.766 195 P CB 0.458 31.744 31.700 -0.691 0.000 0.820 196 Q N 3.219 122.834 119.800 -0.310 0.000 2.152 196 Q HA -0.232 4.097 4.340 -0.019 0.000 0.206 196 Q C 1.982 177.854 176.000 -0.213 0.000 0.985 196 Q CA 2.097 57.767 55.803 -0.222 0.000 0.863 196 Q CB -1.241 27.444 28.738 -0.090 0.000 0.904 196 Q HN 0.657 nan 8.270 nan 0.000 0.422 197 Y N -1.274 118.898 120.300 -0.214 0.000 2.165 197 Y HA -0.165 4.378 4.550 -0.011 0.000 0.286 197 Y C 1.702 177.466 175.900 -0.226 0.000 1.155 197 Y CA 1.167 59.151 58.100 -0.194 0.000 1.164 197 Y CB -0.634 37.715 38.460 -0.185 0.000 0.978 197 Y HN 0.051 nan 8.280 nan 0.000 0.513 198 I N 1.028 121.076 120.570 -0.871 0.000 2.179 198 I HA -0.258 3.901 4.170 -0.019 0.000 0.242 198 I C 2.567 178.382 176.117 -0.503 0.000 1.088 198 I CA 1.395 62.273 61.300 -0.705 0.000 1.357 198 I CB -1.265 36.188 38.000 -0.910 0.000 1.051 198 I HN 0.403 nan 8.210 nan 0.000 0.409 199 L N 0.395 121.276 121.223 -0.569 0.000 2.042 199 L HA -0.254 4.075 4.340 -0.019 0.000 0.210 199 L C 2.332 179.061 176.870 -0.234 0.000 1.076 199 L CA 1.423 55.925 54.840 -0.563 0.000 0.749 199 L CB -0.875 40.803 42.059 -0.636 0.000 0.893 199 L HN 0.227 nan 8.230 nan 0.000 0.432 200 D N -0.113 120.201 120.400 -0.144 0.000 2.106 200 D HA -0.259 4.370 4.640 -0.019 0.000 0.191 200 D C 2.130 178.420 176.300 -0.017 0.000 0.997 200 D CA 1.406 55.387 54.000 -0.033 0.000 0.834 200 D CB -0.261 40.532 40.800 -0.012 0.000 0.956 200 D HN 0.220 nan 8.370 nan 0.000 0.448 201 M N 0.581 120.151 119.600 -0.051 0.000 2.082 201 M HA -0.192 4.276 4.480 -0.019 0.000 0.258 201 M C 2.245 178.539 176.300 -0.011 0.000 1.071 201 M CA 1.384 56.666 55.300 -0.030 0.000 1.103 201 M CB -0.645 31.927 32.600 -0.046 0.000 1.307 201 M HN 0.024 nan 8.290 nan 0.000 0.409 202 L N 0.239 121.432 121.223 -0.050 0.000 1.997 202 L HA -0.322 4.007 4.340 -0.019 0.000 0.216 202 L C 2.357 179.315 176.870 0.147 0.000 1.074 202 L CA 1.894 56.755 54.840 0.035 0.000 0.763 202 L CB -1.296 40.749 42.059 -0.022 0.000 0.890 202 L HN 0.348 nan 8.230 nan 0.000 0.434 203 D N -0.105 120.410 120.400 0.192 0.000 2.106 203 D HA -0.215 4.414 4.640 -0.019 0.000 0.191 203 D C 2.118 178.489 176.300 0.118 0.000 0.997 203 D CA 1.478 55.610 54.000 0.220 0.000 0.834 203 D CB -0.098 40.844 40.800 0.237 0.000 0.956 203 D HN 0.389 nan 8.370 nan 0.000 0.448 204 E N 0.463 120.710 120.200 0.078 0.000 2.058 204 E HA -0.155 4.184 4.350 -0.019 0.000 0.194 204 E C 1.872 178.502 176.600 0.050 0.000 0.997 204 E CA 0.881 57.312 56.400 0.052 0.000 0.801 204 E CB 0.035 29.755 29.700 0.032 0.000 0.746 204 E HN 0.080 nan 8.360 nan 0.000 0.450 205 K N -0.615 119.819 120.400 0.055 0.000 2.555 205 K HA -0.040 4.269 4.320 -0.019 0.000 0.193 205 K C 0.483 177.122 176.600 0.066 0.000 1.032 205 K CA 0.585 56.904 56.287 0.054 0.000 1.004 205 K CB 0.128 32.659 32.500 0.052 0.000 0.804 205 K HN 0.298 nan 8.250 nan 0.000 0.496 206 G N 1.585 110.433 108.800 0.079 0.000 2.176 206 G HA2 -0.248 3.701 3.960 -0.019 0.000 0.252 206 G HA3 -0.248 3.701 3.960 -0.019 0.000 0.252 206 G C -0.058 174.898 174.900 0.094 0.000 1.024 206 G CA 0.015 45.159 45.100 0.073 0.000 0.755 206 G HN 0.285 nan 8.290 nan 0.000 0.507 207 I N 1.361 122.022 120.570 0.152 0.000 2.312 207 I HA 0.511 4.669 4.170 -0.019 0.000 0.291 207 I C 1.087 177.357 176.117 0.255 0.000 1.031 207 I CA -0.305 61.115 61.300 0.200 0.000 1.293 207 I CB 1.450 39.610 38.000 0.266 0.000 1.403 207 I HN 0.333 nan 8.210 nan 0.000 0.484 208 A N 9.143 132.036 122.820 0.123 0.000 2.492 208 A HA 0.334 4.642 4.320 -0.019 0.000 0.254 208 A C -0.524 177.125 177.584 0.108 0.000 1.091 208 A CA -0.087 51.965 52.037 0.026 0.000 0.768 208 A CB 0.058 19.017 19.000 -0.068 0.000 1.028 208 A HN 0.848 nan 8.150 nan 0.000 0.498 209 W N 1.075 122.360 121.300 -0.024 0.000 3.047 209 W HA 0.746 5.396 4.660 -0.017 0.000 0.341 209 W C -0.764 175.750 176.519 -0.008 0.000 1.225 209 W CA -0.395 56.902 57.345 -0.081 0.000 1.150 209 W CB 0.847 30.277 29.460 -0.050 0.000 1.470 209 W HN 1.267 nan 8.180 nan 0.000 0.578 210 S N 0.374 116.230 115.700 0.260 0.000 2.552 210 S HA 0.678 5.137 4.470 -0.019 0.000 0.272 210 S C -1.503 173.346 174.600 0.414 0.000 1.150 210 S CA -1.020 57.295 58.200 0.191 0.000 0.849 210 S CB 1.673 64.942 63.200 0.115 0.000 1.113 210 S HN 0.560 nan 8.310 nan 0.000 0.458 211 L N 2.449 123.786 121.223 0.192 0.000 2.344 211 L HA 0.682 5.010 4.340 -0.019 0.000 0.272 211 L C -0.163 176.568 176.870 -0.232 0.000 1.035 211 L CA -0.726 54.240 54.840 0.210 0.000 0.807 211 L CB 1.064 43.260 42.059 0.228 0.000 1.237 211 L HN 0.729 nan 8.230 nan 0.000 0.442 212 H N 0.347 119.545 119.070 0.213 0.000 2.974 212 H HA 0.191 4.736 4.556 -0.019 0.000 0.366 212 H C -0.316 175.106 175.328 0.158 0.000 1.155 212 H CA -0.586 55.547 56.048 0.143 0.000 1.186 212 H CB 2.262 32.077 29.762 0.088 0.000 1.799 212 H HN 0.536 nan 8.280 nan 0.000 0.541 213 S N 1.030 116.850 115.700 0.200 0.000 2.528 213 S HA 0.005 4.464 4.470 -0.019 0.000 0.219 213 S C 0.856 175.505 174.600 0.080 0.000 0.985 213 S CA 0.214 58.502 58.200 0.146 0.000 0.914 213 S CB 0.183 63.430 63.200 0.078 0.000 0.776 213 S HN 0.653 nan 8.310 nan 0.000 0.526 214 S N -0.440 115.319 115.700 0.099 0.000 2.541 214 S HA 0.572 5.030 4.470 -0.019 0.000 0.271 214 S C 0.489 175.109 174.600 0.034 0.000 1.133 214 S CA -0.827 57.388 58.200 0.024 0.000 0.876 214 S CB 0.711 63.903 63.200 -0.012 0.000 1.105 214 S HN 0.032 nan 8.310 nan 0.000 0.470 215 I N 1.547 122.127 120.570 0.016 0.000 2.179 215 I HA -0.171 3.988 4.170 -0.019 0.000 0.242 215 I C 2.302 178.386 176.117 -0.055 0.000 1.088 215 I CA 1.578 62.879 61.300 0.003 0.000 1.357 215 I CB -0.400 37.611 38.000 0.019 0.000 1.051 215 I HN 0.737 nan 8.210 nan 0.000 0.409 216 E N 1.129 121.304 120.200 -0.041 0.000 2.114 216 E HA -0.293 4.046 4.350 -0.019 0.000 0.199 216 E C 1.874 178.420 176.600 -0.091 0.000 1.008 216 E CA 1.813 58.184 56.400 -0.048 0.000 0.810 216 E CB -0.632 29.064 29.700 -0.007 0.000 0.739 216 E HN 0.678 nan 8.360 nan 0.000 0.456 217 E N 0.563 120.710 120.200 -0.089 0.000 2.204 217 E HA -0.158 4.180 4.350 -0.019 0.000 0.195 217 E C 1.758 178.203 176.600 -0.258 0.000 0.990 217 E CA 1.627 57.956 56.400 -0.118 0.000 0.821 217 E CB -0.174 29.514 29.700 -0.020 0.000 0.750 217 E HN 0.401 nan 8.360 nan 0.000 0.477 218 V N -2.968 116.722 119.914 -0.374 0.000 3.605 218 V HA 0.156 4.264 4.120 -0.019 0.000 0.284 218 V C 1.997 177.861 176.094 -0.382 0.000 1.386 218 V CA 0.284 62.244 62.300 -0.567 0.000 1.053 218 V CB 0.444 31.647 31.823 -1.034 0.000 0.857 218 V HN 0.027 nan 8.190 nan 0.000 0.436 219 M N 3.324 122.767 119.600 -0.261 0.000 2.124 219 M HA -0.226 4.242 4.480 -0.019 0.000 0.253 219 M C 2.005 178.171 176.300 -0.222 0.000 1.077 219 M CA 2.766 57.938 55.300 -0.214 0.000 1.085 219 M CB -1.004 31.479 32.600 -0.194 0.000 1.320 219 M HN 0.516 nan 8.290 nan 0.000 0.404 220 A N -1.161 121.524 122.820 -0.225 0.000 2.172 220 A HA -0.104 4.204 4.320 -0.019 0.000 0.216 220 A C 1.877 179.340 177.584 -0.200 0.000 1.154 220 A CA 1.642 53.557 52.037 -0.202 0.000 0.701 220 A CB -0.647 18.246 19.000 -0.178 0.000 0.789 220 A HN 0.703 nan 8.150 nan 0.000 0.465 221 E N -0.227 119.841 120.200 -0.219 0.000 2.330 221 E HA 0.072 4.410 4.350 -0.019 0.000 0.200 221 E C 0.750 177.235 176.600 -0.192 0.000 0.922 221 E CA 0.561 56.822 56.400 -0.231 0.000 0.935 221 E CB -0.218 29.406 29.700 -0.128 0.000 0.917 221 E HN 0.507 nan 8.360 nan 0.000 0.491 222 V N 1.258 121.130 119.914 -0.069 0.000 2.655 222 V HA 0.067 4.175 4.120 -0.019 0.000 0.300 222 V C 0.550 176.635 176.094 -0.014 0.000 1.044 222 V CA 0.054 62.385 62.300 0.050 0.000 1.095 222 V CB 0.981 32.839 31.823 0.057 0.000 0.952 222 V HN -0.072 nan 8.190 nan 0.000 0.485 223 D N 3.215 123.633 120.400 0.030 0.000 2.324 223 D HA 0.251 4.879 4.640 -0.019 0.000 0.212 223 D C 0.416 176.713 176.300 -0.004 0.000 0.984 223 D CA 0.913 54.905 54.000 -0.013 0.000 0.885 223 D CB 0.758 41.549 40.800 -0.015 0.000 0.996 223 D HN 0.469 nan 8.370 nan 0.000 0.505 224 I N 1.412 122.003 120.570 0.036 0.000 2.533 224 I HA 0.274 4.433 4.170 -0.019 0.000 0.290 224 I C -0.930 175.259 176.117 0.120 0.000 1.056 224 I CA -0.810 60.532 61.300 0.070 0.000 1.057 224 I CB 2.655 40.698 38.000 0.073 0.000 1.240 224 I HN -0.174 nan 8.210 nan 0.000 0.423 225 L N 7.580 128.887 121.223 0.140 0.000 2.345 225 L HA 0.425 4.754 4.340 -0.019 0.000 0.274 225 L C -1.483 175.513 176.870 0.210 0.000 0.999 225 L CA -0.369 54.566 54.840 0.158 0.000 0.849 225 L CB 1.197 43.315 42.059 0.098 0.000 1.220 225 L HN 0.453 nan 8.230 nan 0.000 0.422 226 Y N 6.267 126.628 120.300 0.101 0.000 2.434 226 Y HA 0.562 5.101 4.550 -0.019 0.000 0.341 226 Y C -0.465 175.450 175.900 0.026 0.000 0.965 226 Y CA -0.751 57.394 58.100 0.074 0.000 1.205 226 Y CB 0.755 39.265 38.460 0.083 0.000 1.121 226 Y HN 0.478 nan 8.280 nan 0.000 0.507 227 M N 4.993 124.440 119.600 -0.256 0.000 2.367 227 M HA 0.448 4.916 4.480 -0.019 0.000 0.339 227 M C 0.013 175.904 176.300 -0.683 0.000 1.177 227 M CA -0.307 54.834 55.300 -0.264 0.000 1.068 227 M CB 1.486 34.039 32.600 -0.079 0.000 1.602 227 M HN 0.720 nan 8.290 nan 0.000 0.457 228 T N -0.069 114.236 114.554 -0.415 0.000 2.816 228 T HA 0.656 4.994 4.350 -0.019 0.000 0.299 228 T C -0.458 174.172 174.700 -0.118 0.000 1.230 228 T CA -1.175 60.671 62.100 -0.423 0.000 1.007 228 T CB 1.824 70.570 68.868 -0.203 0.000 1.289 228 T HN 0.677 nan 8.240 nan 0.000 0.508 229 R N -0.074 120.411 120.500 -0.026 0.000 2.615 229 R HA 0.647 4.976 4.340 -0.019 0.000 0.270 229 R C -0.724 175.595 176.300 0.032 0.000 1.081 229 R CA -0.829 55.306 56.100 0.058 0.000 1.154 229 R CB 0.741 31.095 30.300 0.089 0.000 1.063 229 R HN 0.396 nan 8.270 nan 0.000 0.519 230 V N 3.062 123.012 119.914 0.061 0.000 2.315 230 V HA 0.095 4.204 4.120 -0.019 0.000 0.265 230 V C -0.344 175.843 176.094 0.154 0.000 1.019 230 V CA -0.461 61.868 62.300 0.049 0.000 0.824 230 V CB 0.873 32.685 31.823 -0.019 0.000 1.072 230 V HN 0.685 nan 8.190 nan 0.000 0.448 231 Q N 2.389 122.268 119.800 0.131 0.000 2.392 231 Q HA 0.168 4.497 4.340 -0.019 0.000 0.262 231 Q C 1.041 177.172 176.000 0.218 0.000 1.003 231 Q CA -0.275 55.616 55.803 0.147 0.000 0.888 231 Q CB 1.165 29.938 28.738 0.059 0.000 1.260 231 Q HN 0.295 nan 8.270 nan 0.000 0.435 232 K N 2.619 123.100 120.400 0.134 0.000 2.009 232 K HA -0.240 4.068 4.320 -0.019 0.000 0.210 232 K C 1.774 178.363 176.600 -0.020 0.000 1.049 232 K CA 2.235 58.452 56.287 -0.117 0.000 0.929 232 K CB -0.297 31.877 32.500 -0.543 0.000 0.714 232 K HN 0.785 nan 8.250 nan 0.000 0.440 233 E N 0.630 120.804 120.200 -0.043 0.000 2.208 233 E HA -0.236 4.102 4.350 -0.019 0.000 0.202 233 E C 1.695 178.289 176.600 -0.010 0.000 1.014 233 E CA 1.520 57.897 56.400 -0.039 0.000 0.819 233 E CB -0.231 29.434 29.700 -0.058 0.000 0.735 233 E HN 0.086 nan 8.360 nan 0.000 0.469 234 R N 0.213 120.728 120.500 0.024 0.000 2.105 234 R HA 0.048 4.377 4.340 -0.019 0.000 0.239 234 R C 0.753 177.112 176.300 0.098 0.000 1.135 234 R CA 1.247 57.378 56.100 0.051 0.000 0.967 234 R CB -0.882 29.476 30.300 0.097 0.000 0.861 234 R HN 0.375 nan 8.270 nan 0.000 0.442 235 L N -0.678 120.631 121.223 0.144 0.000 2.277 235 L HA 0.391 4.719 4.340 -0.019 0.000 0.254 235 L C -0.828 176.124 176.870 0.137 0.000 1.044 235 L CA -1.400 53.532 54.840 0.153 0.000 0.842 235 L CB 1.202 43.375 42.059 0.190 0.000 1.422 235 L HN -0.201 nan 8.230 nan 0.000 0.422 236 D N 0.184 120.657 120.400 0.122 0.000 2.345 236 D HA 0.233 4.861 4.640 -0.019 0.000 0.247 236 D C -1.943 174.439 176.300 0.137 0.000 1.108 236 D CA -1.563 52.493 54.000 0.093 0.000 0.894 236 D CB 0.316 41.159 40.800 0.071 0.000 1.203 236 D HN 0.219 nan 8.370 nan 0.000 0.430 237 P HA -0.278 nan 4.420 nan 0.000 0.218 237 P C 1.405 178.799 177.300 0.156 0.000 1.152 237 P CA 1.255 64.417 63.100 0.103 0.000 0.857 237 P CB 0.190 31.910 31.700 0.033 0.000 0.787 238 S N -0.753 115.014 115.700 0.111 0.000 2.380 238 S HA -0.230 4.229 4.470 -0.019 0.000 0.217 238 S C 2.005 176.676 174.600 0.118 0.000 1.036 238 S CA 1.774 60.033 58.200 0.098 0.000 1.050 238 S CB -0.937 62.304 63.200 0.070 0.000 1.016 238 S HN 0.057 nan 8.310 nan 0.000 0.419 239 E N -0.205 120.067 120.200 0.120 0.000 2.118 239 E HA -0.160 4.179 4.350 -0.019 0.000 0.195 239 E C 1.744 178.427 176.600 0.139 0.000 0.992 239 E CA 1.515 57.986 56.400 0.118 0.000 0.804 239 E CB -0.570 29.197 29.700 0.112 0.000 0.741 239 E HN 0.698 nan 8.360 nan 0.000 0.458 240 Y N 0.229 120.575 120.300 0.076 0.000 2.030 240 Y HA -0.306 4.232 4.550 -0.020 0.000 0.274 240 Y C 2.186 178.134 175.900 0.080 0.000 1.153 240 Y CA 2.383 60.533 58.100 0.085 0.000 1.115 240 Y CB -0.737 37.760 38.460 0.062 0.000 0.969 240 Y HN 0.115 nan 8.280 nan 0.000 0.488 241 A N -0.189 122.809 122.820 0.295 0.000 2.024 241 A HA -0.254 4.055 4.320 -0.019 0.000 0.220 241 A C 1.856 179.477 177.584 0.062 0.000 1.164 241 A CA 2.238 54.388 52.037 0.188 0.000 0.643 241 A CB -0.850 18.248 19.000 0.163 0.000 0.806 241 A HN 0.691 nan 8.150 nan 0.000 0.451 242 N N -1.447 117.280 118.700 0.044 0.000 2.405 242 N HA 0.031 4.760 4.740 -0.019 0.000 0.175 242 N C 1.476 176.967 175.510 -0.031 0.000 1.051 242 N CA 1.075 54.132 53.050 0.011 0.000 0.899 242 N CB 0.454 38.957 38.487 0.027 0.000 1.000 242 N HN 0.432 nan 8.380 nan 0.000 0.451 243 V N -2.338 117.558 119.914 -0.031 0.000 2.922 243 V HA 0.206 4.315 4.120 -0.019 0.000 0.242 243 V C 2.063 178.065 176.094 -0.153 0.000 1.094 243 V CA 0.460 62.730 62.300 -0.049 0.000 1.106 243 V CB -0.199 31.731 31.823 0.178 0.000 0.799 243 V HN -0.097 nan 8.190 nan 0.000 0.474 244 K N 1.753 122.080 120.400 -0.122 0.000 2.071 244 K HA -0.252 4.057 4.320 -0.019 0.000 0.217 244 K C 2.247 178.775 176.600 -0.120 0.000 1.054 244 K CA 2.488 58.718 56.287 -0.095 0.000 0.937 244 K CB -1.214 31.052 32.500 -0.390 0.000 0.719 244 K HN 0.705 nan 8.250 nan 0.000 0.454 245 A N 1.177 123.901 122.820 -0.161 0.000 2.093 245 A HA -0.248 4.061 4.320 -0.019 0.000 0.222 245 A C 1.962 179.396 177.584 -0.249 0.000 1.162 245 A CA 2.043 53.992 52.037 -0.147 0.000 0.655 245 A CB -0.498 18.438 19.000 -0.106 0.000 0.805 245 A HN 0.639 nan 8.150 nan 0.000 0.461 246 Q N -1.771 117.714 119.800 -0.526 0.000 2.435 246 Q HA 0.045 4.374 4.340 -0.019 0.000 0.207 246 Q C 0.656 176.249 176.000 -0.679 0.000 0.956 246 Q CA 0.870 56.264 55.803 -0.681 0.000 0.917 246 Q CB -0.130 28.090 28.738 -0.864 0.000 0.997 246 Q HN 0.733 nan 8.270 nan 0.000 0.497 247 F N -0.239 119.700 119.950 -0.019 0.000 2.695 247 F HA 0.203 4.720 4.527 -0.017 0.000 0.303 247 F C 0.387 176.184 175.800 -0.004 0.000 1.091 247 F CA -0.629 57.367 58.000 -0.007 0.000 1.300 247 F CB 0.487 39.476 39.000 -0.019 0.000 1.071 247 F HN -0.241 nan 8.300 nan 0.000 0.578 248 V N 2.940 122.888 119.914 0.057 0.000 2.407 248 V HA 0.246 4.355 4.120 -0.019 0.000 0.278 248 V C -0.251 175.860 176.094 0.028 0.000 1.037 248 V CA -0.838 61.488 62.300 0.043 0.000 0.900 248 V CB 1.540 33.372 31.823 0.015 0.000 0.983 248 V HN 0.041 nan 8.190 nan 0.000 0.459 249 L N 7.195 128.441 121.223 0.039 0.000 2.292 249 L HA 0.602 4.931 4.340 -0.019 0.000 0.284 249 L C -0.001 176.891 176.870 0.036 0.000 1.065 249 L CA 0.398 55.261 54.840 0.038 0.000 0.806 249 L CB 0.632 42.721 42.059 0.050 0.000 1.175 249 L HN 0.544 nan 8.230 nan 0.000 0.431 250 R N 3.293 123.816 120.500 0.039 0.000 2.807 250 R HA 0.544 4.873 4.340 -0.019 0.000 0.276 250 R C 0.641 176.976 176.300 0.059 0.000 0.979 250 R CA -0.105 56.021 56.100 0.043 0.000 0.928 250 R CB 1.935 32.251 30.300 0.027 0.000 1.191 250 R HN 0.858 nan 8.270 nan 0.000 0.471 251 A N 1.214 124.075 122.820 0.069 0.000 1.948 251 A HA -0.240 4.068 4.320 -0.019 0.000 0.220 251 A C 1.984 179.616 177.584 0.081 0.000 1.177 251 A CA 2.476 54.563 52.037 0.085 0.000 0.636 251 A CB -0.575 18.477 19.000 0.087 0.000 0.815 251 A HN 0.850 nan 8.150 nan 0.000 0.449 252 S N 0.632 116.366 115.700 0.057 0.000 2.374 252 S HA -0.246 4.213 4.470 -0.019 0.000 0.227 252 S C 1.321 175.999 174.600 0.131 0.000 1.037 252 S CA 1.526 59.754 58.200 0.048 0.000 1.024 252 S CB -0.783 62.410 63.200 -0.012 0.000 0.861 252 S HN 0.592 nan 8.310 nan 0.000 0.456 253 D N 1.528 121.989 120.400 0.102 0.000 2.354 253 D HA 0.006 4.634 4.640 -0.019 0.000 0.216 253 D C 1.360 177.706 176.300 0.076 0.000 0.970 253 D CA 0.681 54.747 54.000 0.109 0.000 0.905 253 D CB -0.232 40.594 40.800 0.043 0.000 0.903 253 D HN 0.458 nan 8.370 nan 0.000 0.508 254 L N 1.000 122.268 121.223 0.075 0.000 2.628 254 L HA 0.018 4.346 4.340 -0.019 0.000 0.229 254 L C 2.150 179.004 176.870 -0.026 0.000 1.137 254 L CA -0.123 54.696 54.840 -0.036 0.000 0.909 254 L CB -0.179 41.865 42.059 -0.025 0.000 1.137 254 L HN 0.139 nan 8.230 nan 0.000 0.470 255 H N 0.537 119.588 119.070 -0.032 0.000 2.456 255 H HA -0.099 4.445 4.556 -0.019 0.000 0.296 255 H C 0.943 176.254 175.328 -0.028 0.000 1.079 255 H CA 1.492 57.531 56.048 -0.014 0.000 1.322 255 H CB -0.291 29.468 29.762 -0.006 0.000 1.388 255 H HN 0.478 nan 8.280 nan 0.000 0.538 256 N N 0.990 119.289 118.700 -0.668 0.000 2.235 256 N HA 0.206 4.935 4.740 -0.019 0.000 0.209 256 N C 0.213 175.559 175.510 -0.272 0.000 1.122 256 N CA 0.242 53.016 53.050 -0.460 0.000 0.845 256 N CB 0.290 38.467 38.487 -0.516 0.000 1.004 256 N HN 0.362 nan 8.380 nan 0.000 0.499 257 A N 1.202 123.870 122.820 -0.254 0.000 2.386 257 A HA 0.301 4.609 4.320 -0.019 0.000 0.248 257 A C 0.249 177.756 177.584 -0.128 0.000 1.082 257 A CA -0.334 51.542 52.037 -0.269 0.000 0.789 257 A CB 0.513 19.181 19.000 -0.553 0.000 1.025 257 A HN 0.269 nan 8.150 nan 0.000 0.490 258 K N 1.029 121.366 120.400 -0.104 0.000 2.258 258 K HA 0.389 4.698 4.320 -0.019 0.000 0.264 258 K C 1.346 178.011 176.600 0.110 0.000 1.007 258 K CA 0.312 56.583 56.287 -0.027 0.000 0.941 258 K CB 0.738 33.197 32.500 -0.069 0.000 0.966 258 K HN 0.710 nan 8.250 nan 0.000 0.480 259 A N 2.536 125.396 122.820 0.066 0.000 1.917 259 A HA -0.281 4.028 4.320 -0.019 0.000 0.219 259 A C 1.751 179.342 177.584 0.011 0.000 1.182 259 A CA 2.356 54.423 52.037 0.049 0.000 0.633 259 A CB -1.028 17.959 19.000 -0.022 0.000 0.819 259 A HN 0.990 nan 8.150 nan 0.000 0.448 260 N N -1.386 117.300 118.700 -0.023 0.000 2.459 260 N HA -0.011 4.717 4.740 -0.019 0.000 0.181 260 N C 0.900 176.375 175.510 -0.057 0.000 1.046 260 N CA 0.456 53.458 53.050 -0.079 0.000 0.904 260 N CB -0.305 38.127 38.487 -0.092 0.000 0.964 260 N HN 0.418 nan 8.380 nan 0.000 0.444 261 M N 1.543 121.172 119.600 0.048 0.000 2.261 261 M HA 0.009 4.477 4.480 -0.019 0.000 0.350 261 M C -0.798 175.575 176.300 0.122 0.000 1.343 261 M CA 0.928 56.261 55.300 0.055 0.000 1.003 261 M CB 0.342 32.896 32.600 -0.077 0.000 1.848 261 M HN 0.169 nan 8.290 nan 0.000 0.456 262 K N 4.404 124.816 120.400 0.019 0.000 2.427 262 K HA 0.485 4.794 4.320 -0.019 0.000 0.252 262 K C -1.441 175.237 176.600 0.129 0.000 0.931 262 K CA -0.726 55.577 56.287 0.027 0.000 0.793 262 K CB 2.267 34.660 32.500 -0.178 0.000 1.211 262 K HN 0.506 nan 8.250 nan 0.000 0.426 263 V N 4.452 124.502 119.914 0.226 0.000 2.364 263 V HA 0.262 4.371 4.120 -0.019 0.000 0.272 263 V C -0.224 176.075 176.094 0.342 0.000 1.036 263 V CA -0.702 61.755 62.300 0.263 0.000 0.880 263 V CB 0.769 32.783 31.823 0.318 0.000 0.991 263 V HN 0.492 nan 8.190 nan 0.000 0.460 264 L N 4.635 126.004 121.223 0.243 0.000 2.313 264 L HA 0.729 5.058 4.340 -0.019 0.000 0.268 264 L C -0.219 176.620 176.870 -0.053 0.000 1.010 264 L CA -0.355 54.597 54.840 0.188 0.000 0.814 264 L CB 1.464 43.668 42.059 0.240 0.000 1.304 264 L HN 0.627 nan 8.230 nan 0.000 0.441 265 H N 1.571 120.501 119.070 -0.233 0.000 3.137 265 H HA 0.237 4.782 4.556 -0.018 0.000 0.336 265 H C -2.459 172.717 175.328 -0.253 0.000 1.055 265 H CA -1.101 54.710 56.048 -0.394 0.000 1.349 265 H CB 2.792 32.323 29.762 -0.385 0.000 1.939 265 H HN 0.270 nan 8.280 nan 0.000 0.487 266 P HA 0.016 nan 4.420 nan 0.000 0.223 266 P C -0.004 177.413 177.300 0.195 0.000 1.151 266 P CA 0.455 63.601 63.100 0.076 0.000 0.787 266 P CB 0.836 32.566 31.700 0.051 0.000 0.788 267 L N -2.637 118.830 121.223 0.407 0.000 0.588 267 L HA -0.099 4.229 4.340 -0.019 0.000 0.356 267 L C -2.400 174.556 176.870 0.143 0.000 1.005 267 L CA -0.878 54.047 54.840 0.142 0.000 1.223 267 L CB -1.591 40.508 42.059 0.067 0.000 0.021 267 L HN 0.047 nan 8.230 nan 0.000 0.093 268 P HA 0.364 nan 4.420 nan 0.000 0.279 268 P C -1.167 176.089 177.300 -0.074 0.000 1.252 268 P CA -0.593 62.510 63.100 0.004 0.000 0.811 268 P CB 0.924 32.641 31.700 0.029 0.000 1.035 269 R N 0.372 120.680 120.500 -0.319 0.000 2.674 269 R HA 0.643 4.972 4.340 -0.019 0.000 0.266 269 R C -0.274 175.942 176.300 -0.140 0.000 1.016 269 R CA -0.908 54.942 56.100 -0.415 0.000 1.062 269 R CB 0.449 30.279 30.300 -0.783 0.000 1.142 269 R HN 0.156 nan 8.270 nan 0.000 0.517 270 V N -0.263 119.615 119.914 -0.059 0.000 4.255 270 V HA 0.014 4.123 4.120 -0.019 0.000 0.186 270 V C 0.505 176.593 176.094 -0.010 0.000 1.068 270 V CA 0.901 63.197 62.300 -0.008 0.000 1.418 270 V CB 0.323 32.169 31.823 0.040 0.000 1.876 270 V HN 1.057 nan 8.190 nan 0.000 0.469 271 D N -0.362 120.051 120.400 0.022 0.000 2.500 271 D HA -0.043 4.586 4.640 -0.019 0.000 0.217 271 D C 1.471 177.785 176.300 0.023 0.000 1.159 271 D CA 0.396 54.410 54.000 0.024 0.000 0.828 271 D CB -0.300 40.529 40.800 0.049 0.000 1.039 271 D HN 0.555 nan 8.370 nan 0.000 0.512 272 E N 1.385 121.605 120.200 0.032 0.000 2.333 272 E HA -0.112 4.226 4.350 -0.019 0.000 0.198 272 E C 0.450 177.058 176.600 0.013 0.000 1.007 272 E CA 0.467 56.897 56.400 0.051 0.000 0.845 272 E CB 0.063 29.824 29.700 0.101 0.000 0.766 272 E HN 0.395 nan 8.360 nan 0.000 0.507 273 I N 1.704 122.240 120.570 -0.057 0.000 2.448 273 I HA 0.327 4.486 4.170 -0.019 0.000 0.281 273 I C -0.196 175.886 176.117 -0.058 0.000 1.027 273 I CA -0.968 60.274 61.300 -0.098 0.000 1.111 273 I CB 1.639 39.461 38.000 -0.296 0.000 1.236 273 I HN -0.033 nan 8.210 nan 0.000 0.452 274 A N 3.780 126.601 122.820 0.002 0.000 2.498 274 A HA 0.195 4.503 4.320 -0.019 0.000 0.239 274 A C 1.568 179.184 177.584 0.054 0.000 1.068 274 A CA 0.302 52.355 52.037 0.027 0.000 0.766 274 A CB 0.155 19.176 19.000 0.035 0.000 1.003 274 A HN 0.877 nan 8.150 nan 0.000 0.497 275 T N -0.506 114.084 114.554 0.060 0.000 2.897 275 T HA -0.199 4.140 4.350 -0.019 0.000 0.271 275 T C 0.925 175.686 174.700 0.103 0.000 1.084 275 T CA 1.611 63.766 62.100 0.091 0.000 1.123 275 T CB -0.572 68.343 68.868 0.078 0.000 0.865 275 T HN 0.818 nan 8.240 nan 0.000 0.496 276 D N 1.287 121.736 120.400 0.083 0.000 2.350 276 D HA -0.045 4.583 4.640 -0.019 0.000 0.216 276 D C 1.771 178.134 176.300 0.106 0.000 0.968 276 D CA 0.243 54.291 54.000 0.081 0.000 0.894 276 D CB -0.674 40.163 40.800 0.061 0.000 0.909 276 D HN 0.430 nan 8.370 nan 0.000 0.520 277 V N 0.944 120.939 119.914 0.135 0.000 2.488 277 V HA -0.167 3.942 4.120 -0.019 0.000 0.246 277 V C 1.648 177.872 176.094 0.218 0.000 1.046 277 V CA 1.624 64.033 62.300 0.183 0.000 1.053 277 V CB -0.523 31.424 31.823 0.208 0.000 0.679 277 V HN 0.060 nan 8.190 nan 0.000 0.458 278 D N 0.500 121.047 120.400 0.244 0.000 2.172 278 D HA -0.214 4.415 4.640 -0.019 0.000 0.196 278 D C 2.046 178.416 176.300 0.117 0.000 0.999 278 D CA 1.361 55.495 54.000 0.222 0.000 0.856 278 D CB -0.195 40.773 40.800 0.279 0.000 0.934 278 D HN 0.291 nan 8.370 nan 0.000 0.453 279 K N -0.477 119.986 120.400 0.105 0.000 2.393 279 K HA 0.136 4.444 4.320 -0.019 0.000 0.193 279 K C 0.264 176.905 176.600 0.069 0.000 1.026 279 K CA 0.087 56.417 56.287 0.070 0.000 1.064 279 K CB 0.329 32.863 32.500 0.057 0.000 0.833 279 K HN -0.037 nan 8.250 nan 0.000 0.521 280 T N 2.110 116.721 114.554 0.095 0.000 2.900 280 T HA 0.027 4.366 4.350 -0.019 0.000 0.307 280 T C -1.793 172.952 174.700 0.075 0.000 1.065 280 T CA -1.248 60.914 62.100 0.104 0.000 1.105 280 T CB 0.891 69.862 68.868 0.172 0.000 0.979 280 T HN 0.033 nan 8.240 nan 0.000 0.544 281 P HA -0.035 nan 4.420 nan 0.000 0.223 281 P C 0.694 177.945 177.300 -0.083 0.000 1.151 281 P CA 1.206 64.263 63.100 -0.072 0.000 0.787 281 P CB 0.033 31.596 31.700 -0.228 0.000 0.788 282 H N -0.282 118.847 119.070 0.099 0.000 2.529 282 H HA 0.276 4.820 4.556 -0.019 0.000 0.277 282 H C 0.978 176.408 175.328 0.170 0.000 0.999 282 H CA 0.218 56.322 56.048 0.093 0.000 1.256 282 H CB -0.379 29.419 29.762 0.059 0.000 1.402 282 H HN 0.079 nan 8.280 nan 0.000 0.566 283 A N 0.372 123.330 122.820 0.231 0.000 2.524 283 A HA -0.054 4.255 4.320 -0.019 0.000 0.250 283 A C 0.192 177.812 177.584 0.060 0.000 1.078 283 A CA 0.131 52.184 52.037 0.027 0.000 0.761 283 A CB -0.115 18.768 19.000 -0.195 0.000 1.012 283 A HN 0.771 nan 8.150 nan 0.000 0.500 284 W N 2.976 124.063 121.300 -0.355 0.000 1.780 284 W HA 0.061 4.710 4.660 -0.020 0.000 0.256 284 W C 0.269 176.695 176.519 -0.156 0.000 0.844 284 W CA 0.062 57.291 57.345 -0.194 0.000 1.227 284 W CB 0.239 29.682 29.460 -0.029 0.000 1.006 284 W HN 1.084 nan 8.180 nan 0.000 0.493 285 Y N -1.288 118.981 120.300 -0.051 0.000 2.224 285 Y HA -0.147 4.392 4.550 -0.019 0.000 0.289 285 Y C 1.843 177.607 175.900 -0.228 0.000 1.146 285 Y CA 1.020 59.008 58.100 -0.188 0.000 1.182 285 Y CB -1.724 36.511 38.460 -0.374 0.000 0.983 285 Y HN -0.243 nan 8.280 nan 0.000 0.524 286 F N 0.617 120.461 119.950 -0.177 0.000 2.163 286 F HA -0.101 4.415 4.527 -0.019 0.000 0.297 286 F C 2.317 177.989 175.800 -0.213 0.000 1.094 286 F CA 1.054 58.965 58.000 -0.149 0.000 1.290 286 F CB -1.002 37.892 39.000 -0.177 0.000 1.017 286 F HN 0.020 nan 8.300 nan 0.000 0.483 287 Q N 0.138 119.764 119.800 -0.290 0.000 2.084 287 Q HA -0.232 4.096 4.340 -0.019 0.000 0.202 287 Q C 2.266 178.196 176.000 -0.116 0.000 0.978 287 Q CA 1.743 57.291 55.803 -0.426 0.000 0.844 287 Q CB -0.569 27.368 28.738 -1.335 0.000 0.898 287 Q HN 0.519 nan 8.270 nan 0.000 0.426 288 Q N 0.141 119.926 119.800 -0.024 0.000 2.077 288 Q HA -0.251 4.077 4.340 -0.019 0.000 0.206 288 Q C 1.955 178.051 176.000 0.160 0.000 0.989 288 Q CA 1.709 57.617 55.803 0.174 0.000 0.853 288 Q CB -0.274 28.600 28.738 0.228 0.000 0.907 288 Q HN 0.400 nan 8.270 nan 0.000 0.418 289 A N 0.766 123.662 122.820 0.127 0.000 1.873 289 A HA -0.173 4.136 4.320 -0.019 0.000 0.218 289 A C 2.375 180.007 177.584 0.080 0.000 1.193 289 A CA 1.929 54.038 52.037 0.120 0.000 0.629 289 A CB -1.656 17.438 19.000 0.156 0.000 0.826 289 A HN 0.651 nan 8.150 nan 0.000 0.447 290 G N -0.403 108.438 108.800 0.068 0.000 2.475 290 G HA2 -0.313 3.636 3.960 -0.019 0.000 0.220 290 G HA3 -0.313 3.636 3.960 -0.019 0.000 0.220 290 G C 1.333 176.276 174.900 0.071 0.000 1.125 290 G CA 1.161 46.283 45.100 0.036 0.000 0.755 290 G HN 0.738 nan 8.290 nan 0.000 0.565 291 N N 0.432 119.266 118.700 0.223 0.000 2.520 291 N HA -0.004 4.725 4.740 -0.019 0.000 0.185 291 N C 2.247 177.891 175.510 0.223 0.000 1.068 291 N CA 0.321 53.637 53.050 0.443 0.000 0.911 291 N CB -0.065 38.797 38.487 0.624 0.000 0.961 291 N HN 0.342 nan 8.380 nan 0.000 0.446 292 G N 1.300 110.136 108.800 0.059 0.000 2.448 292 G HA2 -0.178 3.771 3.960 -0.019 0.000 0.219 292 G HA3 -0.178 3.771 3.960 -0.019 0.000 0.219 292 G C 1.384 176.153 174.900 -0.217 0.000 1.127 292 G CA 0.304 45.373 45.100 -0.051 0.000 0.766 292 G HN 0.165 nan 8.290 nan 0.000 0.552 293 I N 0.570 120.932 120.570 -0.347 0.000 2.142 293 I HA -0.102 4.056 4.170 -0.019 0.000 0.240 293 I C 2.492 178.276 176.117 -0.555 0.000 1.078 293 I CA 1.127 62.099 61.300 -0.547 0.000 1.343 293 I CB -1.213 36.308 38.000 -0.799 0.000 1.046 293 I HN 0.108 nan 8.210 nan 0.000 0.405 294 F N 1.272 121.160 119.950 -0.103 0.000 2.234 294 F HA -0.046 4.470 4.527 -0.019 0.000 0.299 294 F C 2.626 178.213 175.800 -0.355 0.000 1.087 294 F CA 0.944 58.816 58.000 -0.213 0.000 1.340 294 F CB -1.305 37.556 39.000 -0.231 0.000 1.031 294 F HN 0.006 nan 8.300 nan 0.000 0.500 295 A N 0.660 123.344 122.820 -0.226 0.000 1.855 295 A HA -0.153 4.156 4.320 -0.019 0.000 0.215 295 A C 2.366 179.861 177.584 -0.148 0.000 1.191 295 A CA 1.415 53.318 52.037 -0.224 0.000 0.613 295 A CB -0.648 18.283 19.000 -0.114 0.000 0.829 295 A HN 0.284 nan 8.150 nan 0.000 0.442 296 R N -0.691 119.682 120.500 -0.212 0.000 2.081 296 R HA -0.138 4.191 4.340 -0.019 0.000 0.235 296 R C 2.510 178.756 176.300 -0.089 0.000 1.131 296 R CA 1.525 57.474 56.100 -0.252 0.000 0.960 296 R CB -0.379 29.531 30.300 -0.649 0.000 0.856 296 R HN 0.654 nan 8.270 nan 0.000 0.436 297 Q N 0.182 119.924 119.800 -0.097 0.000 2.096 297 Q HA -0.165 4.164 4.340 -0.019 0.000 0.204 297 Q C 2.257 178.263 176.000 0.010 0.000 0.982 297 Q CA 1.670 57.461 55.803 -0.021 0.000 0.850 297 Q CB -0.147 28.594 28.738 0.004 0.000 0.901 297 Q HN 0.391 nan 8.270 nan 0.000 0.422 298 A N 0.886 123.697 122.820 -0.015 0.000 1.865 298 A HA -0.204 4.105 4.320 -0.019 0.000 0.217 298 A C 2.055 179.658 177.584 0.030 0.000 1.191 298 A CA 1.165 53.200 52.037 -0.003 0.000 0.623 298 A CB -0.846 18.124 19.000 -0.050 0.000 0.826 298 A HN 0.335 nan 8.150 nan 0.000 0.444 299 L N -0.714 120.533 121.223 0.041 0.000 1.970 299 L HA -0.235 4.093 4.340 -0.019 0.000 0.212 299 L C 2.709 179.637 176.870 0.097 0.000 1.071 299 L CA 1.668 56.559 54.840 0.084 0.000 0.751 299 L CB -0.640 41.498 42.059 0.131 0.000 0.889 299 L HN 0.428 nan 8.230 nan 0.000 0.432 300 L N -0.529 120.761 121.223 0.112 0.000 2.013 300 L HA -0.277 4.051 4.340 -0.019 0.000 0.212 300 L C 2.834 179.752 176.870 0.080 0.000 1.073 300 L CA 1.492 56.394 54.840 0.104 0.000 0.753 300 L CB -0.785 41.340 42.059 0.110 0.000 0.890 300 L HN 0.304 nan 8.230 nan 0.000 0.432 301 A N -0.068 122.793 122.820 0.068 0.000 1.902 301 A HA -0.153 4.156 4.320 -0.019 0.000 0.217 301 A C 2.228 179.860 177.584 0.079 0.000 1.181 301 A CA 1.517 53.592 52.037 0.063 0.000 0.623 301 A CB -0.671 18.357 19.000 0.047 0.000 0.818 301 A HN 0.375 nan 8.150 nan 0.000 0.443 302 L N -0.824 120.447 121.223 0.080 0.000 2.109 302 L HA -0.110 4.218 4.340 -0.019 0.000 0.207 302 L C 2.463 179.422 176.870 0.147 0.000 1.086 302 L CA 0.762 55.660 54.840 0.096 0.000 0.760 302 L CB -0.460 41.646 42.059 0.078 0.000 0.910 302 L HN 0.227 nan 8.230 nan 0.000 0.437 303 V N -0.169 119.815 119.914 0.116 0.000 2.323 303 V HA -0.219 3.890 4.120 -0.019 0.000 0.244 303 V C 2.190 178.361 176.094 0.128 0.000 1.041 303 V CA 1.496 63.847 62.300 0.086 0.000 1.025 303 V CB -0.207 31.631 31.823 0.025 0.000 0.656 303 V HN 0.321 nan 8.190 nan 0.000 0.451 304 L N -0.508 120.798 121.223 0.139 0.000 2.478 304 L HA 0.086 4.415 4.340 -0.019 0.000 0.223 304 L C 0.403 177.450 176.870 0.295 0.000 1.140 304 L CA 0.594 55.534 54.840 0.166 0.000 0.842 304 L CB -0.113 42.003 42.059 0.095 0.000 0.953 304 L HN 0.340 nan 8.230 nan 0.000 0.452 305 N N -1.481 117.379 118.700 0.267 0.000 2.295 305 N HA 0.274 5.003 4.740 -0.019 0.000 0.293 305 N C 0.503 175.910 175.510 -0.171 0.000 1.040 305 N CA -0.557 52.546 53.050 0.089 0.000 0.840 305 N CB 1.532 40.040 38.487 0.034 0.000 1.468 305 N HN -0.169 nan 8.380 nan 0.000 0.478 306 R N 0.414 120.558 120.500 -0.593 0.000 2.143 306 R HA -0.187 4.142 4.340 -0.019 0.000 0.239 306 R C 0.057 176.181 176.300 -0.294 0.000 1.126 306 R CA 1.834 57.486 56.100 -0.747 0.000 0.927 306 R CB -0.197 29.770 30.300 -0.556 0.000 0.860 306 R HN 0.647 nan 8.270 nan 0.000 0.433 307 D N 0.000 120.300 120.400 -0.167 0.000 6.856 307 D HA 0.000 4.629 4.640 -0.019 0.000 0.175 307 D CA 0.000 53.955 54.000 -0.075 0.000 0.868 307 D CB 0.000 40.768 40.800 -0.053 0.000 0.688 307 D HN 0.000 nan 8.370 nan 0.000 0.683