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 3l74_1_N DATA FIRST_RESID 3 DATA SEQUENCE TYAQTLQNIP ETNVTTLDNG LRVASEESSQ PTCTVGVWIG AGSRYENEKN DATA SEQUENCE NGAGYFVEHL AFKGTKKRPC AAFEKEVESM GAHFNGYTSR EQTAFYIKAL DATA SEQUENCE SKDMPKVVEL LADVVQNCAL EESQIEKERG VILQELKEMD NDMTNVTFDY DATA SEQUENCE LHATAFQGTA LARTVEGTTE NIKHLTRADL ASYIDTHFKA PRMVLAAAGG DATA SEQUENCE ISHKELVDAA RQHFSGVSFT YKEDAVPILP RCRFTGSEIR ARDDALPVAH DATA SEQUENCE VALAVEGPGW ADPDNVVLHV ANAIIGRYDR TFGGGKHLSS RLAALAVEHK DATA SEQUENCE LCHSFQTFNT SYSDTGLFGF HFVADPLSID DMMFCAQGEW MRLCTSTTES DATA SEQUENCE EVKRAKNHLR SAMVAQLDGT TPVCETIGSH LLNYGRRISL EEWDSRISAV DATA SEQUENCE DARMVRDVCS KYIYDKCPAL AAVGPIEQLL DYNRIRSGMY WI 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.765 174.700 0.109 0.000 1.109 3 T CA 0.000 62.144 62.100 0.074 0.000 1.349 3 T CB 0.000 68.909 68.868 0.068 0.000 0.612 4 Y N 1.898 122.202 120.300 0.007 0.000 2.036 4 Y HA 0.151 4.701 4.550 0.000 0.000 0.273 4 Y C 2.826 178.732 175.900 0.010 0.000 1.135 4 Y CA 3.239 61.344 58.100 0.009 0.000 1.106 4 Y CB -1.189 37.278 38.460 0.012 0.000 0.976 4 Y HN 0.956 nan 8.280 nan 0.000 0.483 5 A N 0.617 123.344 122.820 -0.156 0.000 1.882 5 A HA -0.416 3.904 4.320 0.000 0.000 0.220 5 A C 2.113 179.586 177.584 -0.185 0.000 1.253 5 A CA 2.901 54.793 52.037 -0.241 0.000 0.664 5 A CB -1.322 17.635 19.000 -0.073 0.000 0.838 5 A HN 0.748 nan 8.150 nan 0.000 0.460 6 Q N -1.099 118.649 119.800 -0.087 0.000 2.133 6 Q HA -0.224 4.116 4.340 0.000 0.000 0.208 6 Q C 2.293 178.247 176.000 -0.076 0.000 0.991 6 Q CA 2.474 58.239 55.803 -0.063 0.000 0.867 6 Q CB -0.732 27.991 28.738 -0.026 0.000 0.911 6 Q HN 0.957 nan 8.270 nan 0.000 0.417 7 T N -0.922 113.584 114.554 -0.080 0.000 2.833 7 T HA -0.079 4.271 4.350 0.000 0.000 0.269 7 T C 1.816 176.452 174.700 -0.107 0.000 1.054 7 T CA 0.778 62.838 62.100 -0.066 0.000 1.135 7 T CB -0.237 68.621 68.868 -0.017 0.000 0.869 7 T HN 0.164 nan 8.240 nan 0.000 0.466 8 L N 0.359 121.463 121.223 -0.197 0.000 2.109 8 L HA -0.021 4.319 4.340 0.000 0.000 0.207 8 L C 3.127 179.922 176.870 -0.125 0.000 1.086 8 L CA 1.280 56.005 54.840 -0.193 0.000 0.760 8 L CB -0.523 41.346 42.059 -0.316 0.000 0.910 8 L HN 0.336 nan 8.230 nan 0.000 0.437 9 Q N -0.272 119.460 119.800 -0.115 0.000 2.123 9 Q HA -0.132 4.208 4.340 0.000 0.000 0.199 9 Q C 1.385 177.345 176.000 -0.066 0.000 0.966 9 Q CA 1.136 56.889 55.803 -0.083 0.000 0.845 9 Q CB -0.100 28.595 28.738 -0.072 0.000 0.907 9 Q HN 0.394 nan 8.270 nan 0.000 0.439 10 N N 0.149 118.813 118.700 -0.060 0.000 2.515 10 N HA 0.087 4.827 4.740 0.000 0.000 0.191 10 N C -0.360 175.123 175.510 -0.045 0.000 1.182 10 N CA 0.221 53.243 53.050 -0.046 0.000 0.879 10 N CB 0.233 38.698 38.487 -0.037 0.000 0.984 10 N HN 0.168 nan 8.380 nan 0.000 0.453 11 I N 2.464 123.002 120.570 -0.053 0.000 2.496 11 I HA 0.098 4.268 4.170 0.000 0.000 0.285 11 I C -1.649 174.436 176.117 -0.053 0.000 1.080 11 I CA -1.750 59.520 61.300 -0.049 0.000 1.404 11 I CB 0.610 38.579 38.000 -0.052 0.000 1.403 11 I HN -0.036 nan 8.210 nan 0.000 0.539 12 P HA -0.037 nan 4.420 nan 0.000 0.264 12 P C -0.382 176.876 177.300 -0.069 0.000 1.183 12 P CA 0.120 63.188 63.100 -0.054 0.000 0.763 12 P CB 0.624 32.295 31.700 -0.048 0.000 0.807 13 E N 1.378 121.532 120.200 -0.076 0.000 2.392 13 E HA 0.120 4.470 4.350 0.000 0.000 0.259 13 E C -0.400 176.132 176.600 -0.113 0.000 1.108 13 E CA -0.263 56.082 56.400 -0.091 0.000 0.916 13 E CB 0.455 30.103 29.700 -0.088 0.000 0.989 13 E HN 0.334 nan 8.360 nan 0.000 0.432 14 T N 3.915 118.394 114.554 -0.124 0.000 2.733 14 T HA 0.251 4.601 4.350 0.000 0.000 0.294 14 T C -0.487 174.098 174.700 -0.191 0.000 0.956 14 T CA -0.786 61.225 62.100 -0.147 0.000 0.987 14 T CB 0.315 69.104 68.868 -0.132 0.000 0.920 14 T HN 0.345 nan 8.240 nan 0.000 0.470 15 N N 2.498 121.012 118.700 -0.311 0.000 2.499 15 N HA 0.490 5.230 4.740 0.000 0.000 0.281 15 N C -0.707 174.564 175.510 -0.397 0.000 1.098 15 N CA -0.336 52.411 53.050 -0.504 0.000 0.979 15 N CB 1.762 39.602 38.487 -1.079 0.000 1.121 15 N HN 0.266 nan 8.380 nan 0.000 0.466 16 V N 0.531 120.338 119.914 -0.179 0.000 2.789 16 V HA 0.656 4.776 4.120 0.000 0.000 0.311 16 V C -0.077 176.081 176.094 0.106 0.000 1.073 16 V CA -0.749 61.556 62.300 0.009 0.000 0.921 16 V CB 2.024 33.840 31.823 -0.013 0.000 1.009 16 V HN 0.913 nan 8.190 nan 0.000 0.426 17 T N -0.792 113.844 114.554 0.137 0.000 2.932 17 T HA 0.643 4.993 4.350 0.000 0.000 0.318 17 T C -0.791 173.935 174.700 0.043 0.000 1.265 17 T CA -0.736 61.422 62.100 0.097 0.000 1.036 17 T CB 1.992 70.926 68.868 0.110 0.000 1.209 17 T HN 0.582 nan 8.240 nan 0.000 0.484 18 T N 2.985 117.554 114.554 0.026 0.000 2.791 18 T HA 0.489 4.839 4.350 0.000 0.000 0.288 18 T C 0.166 174.869 174.700 0.007 0.000 0.999 18 T CA -0.848 61.260 62.100 0.013 0.000 0.952 18 T CB 0.625 69.502 68.868 0.015 0.000 0.938 18 T HN 0.640 nan 8.240 nan 0.000 0.444 19 L N 3.353 124.577 121.223 0.002 0.000 2.433 19 L HA 0.170 4.510 4.340 0.000 0.000 0.284 19 L C 1.204 178.076 176.870 0.004 0.000 1.120 19 L CA -0.526 54.318 54.840 0.006 0.000 0.879 19 L CB -0.022 42.049 42.059 0.021 0.000 1.232 19 L HN 0.697 nan 8.230 nan 0.000 0.454 20 D N 2.376 122.773 120.400 -0.004 0.000 2.472 20 D HA -0.228 4.412 4.640 0.000 0.000 0.210 20 D C 1.592 177.877 176.300 -0.024 0.000 0.997 20 D CA 1.403 55.396 54.000 -0.013 0.000 0.987 20 D CB 0.092 40.879 40.800 -0.022 0.000 0.856 20 D HN 0.707 nan 8.370 nan 0.000 0.477 21 N N -0.422 118.267 118.700 -0.018 0.000 2.515 21 N HA -0.073 4.667 4.740 0.000 0.000 0.185 21 N C 1.447 176.959 175.510 0.004 0.000 1.109 21 N CA 1.359 54.396 53.050 -0.023 0.000 0.903 21 N CB 0.503 38.990 38.487 0.001 0.000 0.969 21 N HN 0.263 nan 8.380 nan 0.000 0.450 22 G N 0.182 108.989 108.800 0.012 0.000 2.284 22 G HA2 -0.178 3.782 3.960 0.000 0.000 0.201 22 G HA3 -0.178 3.782 3.960 0.000 0.000 0.201 22 G C -0.268 174.646 174.900 0.022 0.000 0.998 22 G CA 0.034 45.147 45.100 0.021 0.000 0.651 22 G HN 0.397 nan 8.290 nan 0.000 0.489 23 L N 1.314 122.548 121.223 0.018 0.000 2.395 23 L HA 0.813 5.153 4.340 0.000 0.000 0.269 23 L C 0.425 177.281 176.870 -0.024 0.000 1.133 23 L CA -0.820 54.014 54.840 -0.010 0.000 0.812 23 L CB 0.693 42.726 42.059 -0.042 0.000 1.125 23 L HN 0.187 nan 8.230 nan 0.000 0.452 24 R N 3.028 123.508 120.500 -0.033 0.000 2.445 24 R HA 0.598 4.938 4.340 0.000 0.000 0.308 24 R C -1.483 174.796 176.300 -0.035 0.000 0.961 24 R CA -0.720 55.369 56.100 -0.018 0.000 0.862 24 R CB 2.096 32.397 30.300 0.002 0.000 1.144 24 R HN 0.417 nan 8.270 nan 0.000 0.447 25 V N 2.618 122.528 119.914 -0.008 0.000 2.378 25 V HA 0.683 4.803 4.120 0.000 0.000 0.288 25 V C -0.431 175.733 176.094 0.117 0.000 1.016 25 V CA -0.615 61.689 62.300 0.007 0.000 0.840 25 V CB 1.470 33.269 31.823 -0.040 0.000 0.994 25 V HN 0.925 nan 8.190 nan 0.000 0.431 26 A N 4.129 126.999 122.820 0.084 0.000 2.454 26 A HA 1.044 5.364 4.320 0.000 0.000 0.302 26 A C -0.330 177.286 177.584 0.052 0.000 1.079 26 A CA -0.310 51.768 52.037 0.068 0.000 0.731 26 A CB 2.177 21.166 19.000 -0.019 0.000 1.299 26 A HN 1.269 nan 8.150 nan 0.000 0.413 27 S N 0.144 115.849 115.700 0.007 0.000 2.565 27 S HA 0.600 5.070 4.470 0.000 0.000 0.274 27 S C -1.249 173.313 174.600 -0.063 0.000 1.144 27 S CA -0.682 57.521 58.200 0.005 0.000 0.849 27 S CB 1.407 64.676 63.200 0.115 0.000 1.103 27 S HN 0.948 nan 8.310 nan 0.000 0.455 28 E N 0.445 120.609 120.200 -0.059 0.000 2.176 28 E HA 0.452 4.802 4.350 0.000 0.000 0.267 28 E C -0.976 175.600 176.600 -0.041 0.000 0.893 28 E CA -0.392 55.966 56.400 -0.071 0.000 0.761 28 E CB 1.417 31.066 29.700 -0.085 0.000 1.133 28 E HN 0.668 nan 8.360 nan 0.000 0.409 29 E N 2.928 123.105 120.200 -0.038 0.000 2.227 29 E HA 0.305 4.655 4.350 0.000 0.000 0.282 29 E C -1.024 175.562 176.600 -0.022 0.000 1.015 29 E CA -0.274 56.114 56.400 -0.020 0.000 0.823 29 E CB 1.019 30.713 29.700 -0.011 0.000 1.081 29 E HN 0.511 nan 8.360 nan 0.000 0.396 30 S N 1.858 117.549 115.700 -0.016 0.000 2.851 30 S HA 0.448 4.918 4.470 0.000 0.000 0.313 30 S C -0.243 174.350 174.600 -0.011 0.000 1.163 30 S CA -0.303 57.888 58.200 -0.016 0.000 0.850 30 S CB 1.100 64.290 63.200 -0.017 0.000 1.245 30 S HN 0.493 nan 8.310 nan 0.000 0.558 31 S N -0.354 115.339 115.700 -0.010 0.000 2.506 31 S HA 0.332 4.802 4.470 0.000 0.000 0.245 31 S C -0.319 174.276 174.600 -0.009 0.000 1.088 31 S CA -0.643 57.552 58.200 -0.008 0.000 1.099 31 S CB -0.645 62.550 63.200 -0.008 0.000 0.805 31 S HN 0.620 nan 8.310 nan 0.000 0.461 32 Q N 2.576 122.370 119.800 -0.010 0.000 2.303 32 Q HA 0.277 4.617 4.340 0.000 0.000 0.257 32 Q C -1.784 174.208 176.000 -0.012 0.000 0.941 32 Q CA -2.470 53.326 55.803 -0.011 0.000 0.931 32 Q CB 1.584 30.315 28.738 -0.012 0.000 1.215 32 Q HN 0.199 nan 8.270 nan 0.000 0.437 33 P HA -0.152 nan 4.420 nan 0.000 0.226 33 P C 0.421 177.707 177.300 -0.023 0.000 1.146 33 P CA 1.105 64.195 63.100 -0.017 0.000 0.773 33 P CB 0.404 32.094 31.700 -0.017 0.000 0.772 34 T N -0.682 113.858 114.554 -0.023 0.000 2.932 34 T HA 0.566 4.916 4.350 0.000 0.000 0.289 34 T C -0.566 174.121 174.700 -0.023 0.000 1.039 34 T CA -0.510 61.571 62.100 -0.031 0.000 1.024 34 T CB 1.107 69.953 68.868 -0.036 0.000 1.090 34 T HN 0.271 nan 8.240 nan 0.000 0.496 35 C N 1.112 120.398 119.300 -0.023 0.000 3.320 35 C HA 0.901 5.361 4.460 0.000 0.000 0.335 35 C C -0.815 174.178 174.990 0.005 0.000 1.430 35 C CA -0.633 58.381 59.018 -0.008 0.000 1.271 35 C CB 1.082 28.820 27.740 -0.003 0.000 1.609 35 C HN 0.844 nan 8.230 nan 0.000 0.457 36 T N 1.361 115.932 114.554 0.028 0.000 2.886 36 T HA 0.767 5.117 4.350 0.000 0.000 0.292 36 T C -0.534 174.230 174.700 0.107 0.000 1.012 36 T CA -0.296 61.846 62.100 0.071 0.000 0.982 36 T CB 1.442 70.348 68.868 0.063 0.000 1.018 36 T HN 2.049 nan 8.240 nan 0.000 0.451 37 V N -0.231 119.773 119.914 0.151 0.000 2.971 37 V HA 1.098 5.218 4.120 0.000 0.000 0.309 37 V C -0.401 175.849 176.094 0.260 0.000 1.130 37 V CA -0.429 61.983 62.300 0.187 0.000 0.964 37 V CB 1.654 33.539 31.823 0.104 0.000 1.029 37 V HN 1.242 nan 8.190 nan 0.000 0.427 38 G N 0.640 109.647 108.800 0.345 0.000 2.506 38 G HA2 0.607 4.567 3.960 0.000 0.000 0.292 38 G HA3 0.607 4.567 3.960 0.000 0.000 0.292 38 G C -1.829 173.231 174.900 0.267 0.000 1.425 38 G CA -0.061 45.196 45.100 0.263 0.000 0.788 38 G HN 1.773 nan 8.290 nan 0.000 0.490 39 V N 0.991 120.965 119.914 0.101 0.000 2.384 39 V HA 0.677 4.797 4.120 0.000 0.000 0.287 39 V C -0.988 175.088 176.094 -0.030 0.000 1.020 39 V CA -0.967 61.406 62.300 0.121 0.000 0.850 39 V CB 1.083 32.960 31.823 0.091 0.000 0.987 39 V HN 0.641 nan 8.190 nan 0.000 0.436 40 W N 7.790 129.088 121.300 -0.004 0.000 2.308 40 W HA 0.498 5.158 4.660 -0.000 0.000 0.311 40 W C -0.343 176.143 176.519 -0.055 0.000 1.088 40 W CA -0.516 56.805 57.345 -0.040 0.000 1.309 40 W CB 1.486 30.939 29.460 -0.013 0.000 1.229 40 W HN 0.476 nan 8.180 nan 0.000 0.427 41 I N 2.447 123.014 120.570 -0.005 0.000 2.428 41 I HA 0.265 4.435 4.170 0.000 0.000 0.296 41 I C 1.223 177.360 176.117 0.034 0.000 0.985 41 I CA -0.470 60.826 61.300 -0.007 0.000 1.260 41 I CB 1.236 39.167 38.000 -0.113 0.000 1.389 41 I HN 0.411 nan 8.210 nan 0.000 0.484 42 G N 5.028 113.845 108.800 0.029 0.000 3.343 42 G HA2 0.548 4.508 3.960 0.000 0.000 0.264 42 G HA3 0.548 4.508 3.960 0.000 0.000 0.264 42 G C -0.078 174.689 174.900 -0.221 0.000 0.884 42 G CA -0.043 45.072 45.100 0.024 0.000 1.916 42 G HN 0.743 nan 8.290 nan 0.000 0.618 43 A N 0.108 122.823 122.820 -0.176 0.000 2.566 43 A HA 1.067 5.387 4.320 0.000 0.000 0.292 43 A C 0.107 177.706 177.584 0.025 0.000 1.112 43 A CA -0.203 51.578 52.037 -0.427 0.000 0.707 43 A CB 1.841 20.747 19.000 -0.158 0.000 1.302 43 A HN 1.747 nan 8.150 nan 0.000 0.409 44 G N -1.264 107.633 108.800 0.161 0.000 2.315 44 G HA2 0.525 4.485 3.960 0.000 0.000 0.294 44 G HA3 0.525 4.485 3.960 0.000 0.000 0.294 44 G C 0.653 175.720 174.900 0.277 0.000 1.300 44 G CA 0.729 45.994 45.100 0.275 0.000 0.843 44 G HN 1.794 nan 8.290 nan 0.000 0.527 45 S N -0.412 115.387 115.700 0.165 0.000 2.420 45 S HA -0.197 4.273 4.470 0.000 0.000 0.237 45 S C 2.042 176.684 174.600 0.069 0.000 1.023 45 S CA 1.732 59.989 58.200 0.095 0.000 0.991 45 S CB -0.241 62.973 63.200 0.024 0.000 0.792 45 S HN 0.723 nan 8.310 nan 0.000 0.488 46 R N 0.024 120.545 120.500 0.036 0.000 2.152 46 R HA -0.064 4.276 4.340 0.000 0.000 0.232 46 R C 1.429 177.644 176.300 -0.142 0.000 1.117 46 R CA 1.300 57.329 56.100 -0.119 0.000 0.981 46 R CB -0.309 29.827 30.300 -0.273 0.000 0.870 46 R HN 0.569 nan 8.270 nan 0.000 0.451 47 Y N 0.696 120.970 120.300 -0.044 0.000 2.561 47 Y HA 0.065 4.615 4.550 -0.000 0.000 0.291 47 Y C 0.593 176.509 175.900 0.027 0.000 1.141 47 Y CA 0.296 58.359 58.100 -0.060 0.000 1.303 47 Y CB 0.102 38.380 38.460 -0.304 0.000 1.015 47 Y HN 0.115 nan 8.280 nan 0.000 0.547 48 E N 0.989 121.305 120.200 0.193 0.000 2.385 48 E HA 0.172 4.522 4.350 0.000 0.000 0.254 48 E C -0.138 176.531 176.600 0.116 0.000 1.228 48 E CA -0.486 56.029 56.400 0.193 0.000 0.956 48 E CB 0.483 30.277 29.700 0.158 0.000 1.116 48 E HN 0.345 nan 8.360 nan 0.000 0.507 49 N N -0.884 117.879 118.700 0.103 0.000 3.229 49 N HA 0.047 4.787 4.740 0.000 0.000 0.315 49 N C 0.536 176.079 175.510 0.056 0.000 1.520 49 N CA -0.637 52.453 53.050 0.067 0.000 0.769 49 N CB 1.228 39.755 38.487 0.067 0.000 1.766 49 N HN 0.539 nan 8.380 nan 0.000 0.618 50 E N 0.314 120.540 120.200 0.042 0.000 2.171 50 E HA -0.194 4.156 4.350 0.000 0.000 0.197 50 E C 1.054 177.679 176.600 0.041 0.000 0.997 50 E CA 1.588 58.010 56.400 0.037 0.000 0.810 50 E CB 0.099 29.816 29.700 0.028 0.000 0.738 50 E HN 0.488 nan 8.360 nan 0.000 0.467 51 K N 0.048 120.475 120.400 0.044 0.000 2.166 51 K HA -0.025 4.295 4.320 0.000 0.000 0.201 51 K C 1.266 177.898 176.600 0.054 0.000 1.052 51 K CA 0.981 57.295 56.287 0.044 0.000 0.969 51 K CB 0.088 32.609 32.500 0.036 0.000 0.761 51 K HN 0.118 nan 8.250 nan 0.000 0.459 52 N N 0.871 119.611 118.700 0.067 0.000 2.328 52 N HA -0.048 4.692 4.740 0.000 0.000 0.247 52 N C -0.923 174.628 175.510 0.068 0.000 1.165 52 N CA -0.172 52.923 53.050 0.074 0.000 0.873 52 N CB -0.427 38.128 38.487 0.114 0.000 1.125 52 N HN 0.108 nan 8.380 nan 0.000 0.513 53 N N 0.405 119.139 118.700 0.057 0.000 2.475 53 N HA 0.253 4.993 4.740 0.000 0.000 0.267 53 N C 0.651 176.181 175.510 0.033 0.000 1.169 53 N CA 0.917 53.993 53.050 0.042 0.000 0.947 53 N CB 0.173 38.680 38.487 0.033 0.000 1.061 53 N HN 0.432 nan 8.380 nan 0.000 0.466 54 G N 1.829 110.639 108.800 0.016 0.000 2.157 54 G HA2 -0.270 3.690 3.960 0.000 0.000 0.239 54 G HA3 -0.270 3.690 3.960 0.000 0.000 0.239 54 G C 0.695 175.632 174.900 0.062 0.000 0.982 54 G CA 0.320 45.443 45.100 0.039 0.000 0.650 54 G HN 0.800 nan 8.290 nan 0.000 0.527 55 A N 0.459 123.238 122.820 -0.068 0.000 1.840 55 A HA 0.433 4.753 4.320 0.000 0.000 0.214 55 A C 2.820 180.121 177.584 -0.471 0.000 1.198 55 A CA 2.121 54.028 52.037 -0.216 0.000 0.608 55 A CB -1.148 17.680 19.000 -0.286 0.000 0.839 55 A HN 1.597 nan 8.150 nan 0.000 0.443 56 G N -1.846 106.414 108.800 -0.899 0.000 2.517 56 G HA2 -0.313 3.647 3.960 0.000 0.000 0.222 56 G HA3 -0.313 3.647 3.960 0.000 0.000 0.222 56 G C 1.498 176.341 174.900 -0.094 0.000 1.109 56 G CA 1.497 46.142 45.100 -0.758 0.000 0.746 56 G HN 0.559 nan 8.290 nan 0.000 0.576 57 Y N -0.151 120.065 120.300 -0.139 0.000 2.243 57 Y HA 0.197 4.747 4.550 -0.000 0.000 0.293 57 Y C 2.296 178.185 175.900 -0.018 0.000 1.124 57 Y CA 0.585 58.658 58.100 -0.044 0.000 1.159 57 Y CB -0.419 37.995 38.460 -0.077 0.000 1.008 57 Y HN 0.191 nan 8.280 nan 0.000 0.527 58 F N -0.905 118.949 119.950 -0.160 0.000 2.161 58 F HA -0.258 4.269 4.527 0.000 0.000 0.300 58 F C 2.155 177.843 175.800 -0.187 0.000 1.089 58 F CA 1.221 59.071 58.000 -0.251 0.000 1.282 58 F CB -0.088 38.804 39.000 -0.181 0.000 1.010 58 F HN -0.106 nan 8.300 nan 0.000 0.485 59 V N 0.052 120.019 119.914 0.089 0.000 2.307 59 V HA -0.301 3.819 4.120 0.000 0.000 0.245 59 V C 2.263 178.397 176.094 0.066 0.000 1.045 59 V CA 2.177 64.509 62.300 0.053 0.000 1.024 59 V CB -0.600 31.240 31.823 0.029 0.000 0.651 59 V HN 0.351 nan 8.190 nan 0.000 0.449 60 E N -0.734 119.510 120.200 0.073 0.000 2.233 60 E HA -0.288 4.062 4.350 0.000 0.000 0.199 60 E C 2.050 178.559 176.600 -0.151 0.000 1.004 60 E CA 1.551 57.956 56.400 0.008 0.000 0.819 60 E CB -0.142 29.515 29.700 -0.070 0.000 0.738 60 E HN 0.739 nan 8.360 nan 0.000 0.478 61 H N -0.823 118.087 119.070 -0.266 0.000 2.470 61 H HA 0.010 4.566 4.556 0.000 0.000 0.289 61 H C 2.027 177.269 175.328 -0.143 0.000 1.033 61 H CA 0.777 56.684 56.048 -0.235 0.000 1.331 61 H CB 0.406 30.006 29.762 -0.271 0.000 1.414 61 H HN 0.211 nan 8.280 nan 0.000 0.545 62 L N -0.281 120.942 121.223 -0.000 0.000 2.463 62 L HA 0.152 4.492 4.340 0.000 0.000 0.219 62 L C 2.602 179.359 176.870 -0.189 0.000 1.088 62 L CA 0.248 55.060 54.840 -0.048 0.000 0.849 62 L CB -0.009 42.045 42.059 -0.007 0.000 1.012 62 L HN 0.111 nan 8.230 nan 0.000 0.468 63 A N -0.159 122.461 122.820 -0.334 0.000 2.245 63 A HA -0.138 4.182 4.320 0.000 0.000 0.217 63 A C 1.735 178.966 177.584 -0.588 0.000 1.171 63 A CA 1.495 53.177 52.037 -0.591 0.000 0.688 63 A CB -0.665 17.775 19.000 -0.933 0.000 0.781 63 A HN 0.519 nan 8.150 nan 0.000 0.479 64 F N -1.940 117.831 119.950 -0.298 0.000 2.746 64 F HA 0.165 4.692 4.527 0.000 0.000 0.320 64 F C 1.125 176.855 175.800 -0.116 0.000 1.097 64 F CA -0.463 57.391 58.000 -0.243 0.000 1.195 64 F CB 0.710 39.586 39.000 -0.207 0.000 1.056 64 F HN -0.077 nan 8.300 nan 0.000 0.562 65 K N 1.502 121.905 120.400 0.004 0.000 2.520 65 K HA 0.357 4.677 4.320 0.000 0.000 0.205 65 K C 0.554 177.123 176.600 -0.051 0.000 1.035 65 K CA 0.334 56.634 56.287 0.021 0.000 1.188 65 K CB 0.093 32.602 32.500 0.015 0.000 0.894 65 K HN 0.316 nan 8.250 nan 0.000 0.497 66 G N 1.158 109.811 108.800 -0.246 0.000 2.617 66 G HA2 -0.187 3.773 3.960 0.000 0.000 0.686 66 G HA3 -0.187 3.773 3.960 0.000 0.000 0.686 66 G C -0.176 174.552 174.900 -0.286 0.000 1.214 66 G CA -0.428 44.510 45.100 -0.270 0.000 0.796 66 G HN 0.173 nan 8.290 nan 0.000 0.654 67 T N -1.455 112.956 114.554 -0.238 0.000 2.844 67 T HA 0.713 5.063 4.350 0.000 0.000 0.274 67 T C 1.475 176.134 174.700 -0.069 0.000 0.991 67 T CA 0.263 62.268 62.100 -0.158 0.000 0.983 67 T CB 1.682 70.465 68.868 -0.142 0.000 1.310 67 T HN 0.638 nan 8.240 nan 0.000 0.596 68 K N 0.190 120.559 120.400 -0.052 0.000 2.007 68 K HA 0.074 4.394 4.320 0.000 0.000 0.206 68 K C 2.407 179.003 176.600 -0.007 0.000 1.047 68 K CA 0.956 57.226 56.287 -0.028 0.000 0.937 68 K CB -0.135 32.348 32.500 -0.029 0.000 0.718 68 K HN 0.467 nan 8.250 nan 0.000 0.438 69 K N 0.953 121.353 120.400 0.000 0.000 2.152 69 K HA -0.135 4.185 4.320 0.000 0.000 0.206 69 K C 0.488 177.112 176.600 0.040 0.000 1.048 69 K CA 1.024 57.323 56.287 0.020 0.000 0.933 69 K CB -0.021 32.496 32.500 0.028 0.000 0.721 69 K HN 0.248 nan 8.250 nan 0.000 0.447 70 R N 0.451 120.983 120.500 0.054 0.000 2.569 70 R HA 0.281 4.621 4.340 0.000 0.000 0.293 70 R C -3.134 173.221 176.300 0.092 0.000 1.186 70 R CA -1.748 54.407 56.100 0.090 0.000 0.956 70 R CB 1.139 31.532 30.300 0.156 0.000 1.196 70 R HN -0.211 nan 8.270 nan 0.000 0.444 71 P HA -0.108 nan 4.420 nan 0.000 0.271 71 P C 0.801 178.164 177.300 0.104 0.000 1.238 71 P CA -0.362 62.771 63.100 0.055 0.000 0.794 71 P CB 0.757 32.481 31.700 0.040 0.000 0.959 72 C N 1.617 120.968 119.300 0.084 0.000 2.323 72 C HA -0.294 4.166 4.460 0.000 0.000 0.276 72 C C 3.015 178.100 174.990 0.158 0.000 1.151 72 C CA 3.130 62.223 59.018 0.126 0.000 1.789 72 C CB -1.914 25.874 27.740 0.079 0.000 1.921 72 C HN 0.711 nan 8.230 nan 0.000 0.417 73 A N 0.134 123.012 122.820 0.097 0.000 1.915 73 A HA -0.141 4.179 4.320 0.000 0.000 0.220 73 A C 2.427 180.055 177.584 0.075 0.000 1.198 73 A CA 3.446 55.527 52.037 0.073 0.000 0.647 73 A CB -1.363 17.665 19.000 0.046 0.000 0.825 73 A HN 1.157 nan 8.150 nan 0.000 0.456 74 A N -1.586 121.287 122.820 0.088 0.000 1.902 74 A HA -0.017 4.303 4.320 0.000 0.000 0.217 74 A C 2.070 179.713 177.584 0.098 0.000 1.181 74 A CA 1.684 53.768 52.037 0.078 0.000 0.623 74 A CB -0.713 18.336 19.000 0.082 0.000 0.818 74 A HN 0.730 nan 8.150 nan 0.000 0.443 75 F N 1.043 121.009 119.950 0.026 0.000 2.102 75 F HA -0.154 4.373 4.527 0.000 0.000 0.298 75 F C 2.259 178.085 175.800 0.043 0.000 1.105 75 F CA 2.184 60.209 58.000 0.042 0.000 1.239 75 F CB -0.347 38.690 39.000 0.063 0.000 0.991 75 F HN 0.373 nan 8.300 nan 0.000 0.474 76 E N 0.228 120.435 120.200 0.011 0.000 2.017 76 E HA -0.282 4.068 4.350 0.000 0.000 0.193 76 E C 2.239 178.764 176.600 -0.125 0.000 0.997 76 E CA 1.471 57.824 56.400 -0.079 0.000 0.804 76 E CB -0.415 29.312 29.700 0.045 0.000 0.757 76 E HN 0.380 nan 8.360 nan 0.000 0.448 77 K N 1.365 121.729 120.400 -0.060 0.000 2.034 77 K HA -0.302 4.018 4.320 0.000 0.000 0.214 77 K C 2.196 178.740 176.600 -0.093 0.000 1.051 77 K CA 2.026 58.279 56.287 -0.057 0.000 0.931 77 K CB -0.110 32.375 32.500 -0.025 0.000 0.715 77 K HN 0.070 nan 8.250 nan 0.000 0.446 78 E N -0.076 120.051 120.200 -0.122 0.000 2.085 78 E HA -0.191 4.159 4.350 0.000 0.000 0.194 78 E C 1.852 178.341 176.600 -0.186 0.000 0.994 78 E CA 1.687 58.003 56.400 -0.140 0.000 0.801 78 E CB 0.088 29.702 29.700 -0.143 0.000 0.743 78 E HN 0.229 nan 8.360 nan 0.000 0.453 79 V N 1.071 120.815 119.914 -0.284 0.000 2.323 79 V HA -0.197 3.923 4.120 0.000 0.000 0.244 79 V C 2.164 178.162 176.094 -0.160 0.000 1.041 79 V CA 1.988 64.121 62.300 -0.278 0.000 1.025 79 V CB -0.522 31.062 31.823 -0.397 0.000 0.656 79 V HN 0.281 nan 8.190 nan 0.000 0.451 80 E N 1.024 121.148 120.200 -0.127 0.000 2.023 80 E HA -0.233 4.117 4.350 0.000 0.000 0.196 80 E C 2.282 178.851 176.600 -0.053 0.000 1.003 80 E CA 1.921 58.282 56.400 -0.064 0.000 0.809 80 E CB -0.354 29.315 29.700 -0.051 0.000 0.755 80 E HN 0.709 nan 8.360 nan 0.000 0.449 81 S N 0.960 116.624 115.700 -0.061 0.000 2.528 81 S HA -0.163 4.307 4.470 0.000 0.000 0.244 81 S C 1.867 176.436 174.600 -0.052 0.000 0.982 81 S CA 1.294 59.465 58.200 -0.048 0.000 0.953 81 S CB -0.507 62.665 63.200 -0.046 0.000 0.754 81 S HN 0.356 nan 8.310 nan 0.000 0.529 82 M N -1.460 118.099 119.600 -0.069 0.000 2.356 82 M HA 0.552 5.032 4.480 0.000 0.000 0.262 82 M C 1.256 177.513 176.300 -0.072 0.000 1.097 82 M CA 0.285 55.542 55.300 -0.071 0.000 0.991 82 M CB -0.010 32.536 32.600 -0.090 0.000 1.450 82 M HN 0.270 nan 8.290 nan 0.000 0.495 83 G N 1.538 110.305 108.800 -0.055 0.000 2.168 83 G HA2 -0.226 3.734 3.960 0.000 0.000 0.257 83 G HA3 -0.226 3.734 3.960 0.000 0.000 0.257 83 G C 0.178 175.017 174.900 -0.101 0.000 0.997 83 G CA 0.292 45.364 45.100 -0.048 0.000 0.708 83 G HN 0.956 nan 8.290 nan 0.000 0.520 84 A N -0.320 122.445 122.820 -0.093 0.000 2.302 84 A HA 0.735 5.055 4.320 0.000 0.000 0.285 84 A C 0.052 177.658 177.584 0.036 0.000 1.105 84 A CA -0.313 51.647 52.037 -0.128 0.000 0.816 84 A CB 0.512 19.416 19.000 -0.160 0.000 1.067 84 A HN 0.593 nan 8.150 nan 0.000 0.489 85 H N 0.261 119.299 119.070 -0.054 0.000 2.481 85 H HA 0.418 4.974 4.556 -0.000 0.000 0.333 85 H C -1.659 173.673 175.328 0.008 0.000 1.066 85 H CA -0.460 55.581 56.048 -0.012 0.000 1.209 85 H CB 1.555 31.343 29.762 0.044 0.000 1.445 85 H HN 0.511 nan 8.280 nan 0.000 0.488 86 F N 3.515 123.393 119.950 -0.120 0.000 2.347 86 F HA 0.292 4.819 4.527 -0.000 0.000 0.366 86 F C -0.393 175.112 175.800 -0.491 0.000 1.107 86 F CA -0.979 56.811 58.000 -0.350 0.000 1.058 86 F CB 0.552 39.190 39.000 -0.604 0.000 1.236 86 F HN 0.569 nan 8.300 nan 0.000 0.456 87 N N 2.002 120.695 118.700 -0.012 0.000 2.701 87 N HA 0.869 5.609 4.740 0.000 0.000 0.290 87 N C -0.743 174.560 175.510 -0.345 0.000 1.338 87 N CA -0.187 52.738 53.050 -0.208 0.000 0.799 87 N CB 2.327 40.704 38.487 -0.184 0.000 1.491 87 N HN 0.745 nan 8.380 nan 0.000 0.540 88 G N -1.057 107.581 108.800 -0.271 0.000 2.328 88 G HA2 0.429 4.389 3.960 0.000 0.000 0.295 88 G HA3 0.429 4.389 3.960 0.000 0.000 0.295 88 G C -2.311 172.485 174.900 -0.173 0.000 1.413 88 G CA -0.456 44.405 45.100 -0.399 0.000 0.817 88 G HN 0.774 nan 8.290 nan 0.000 0.546 89 Y N -2.202 117.885 120.300 -0.355 0.000 2.656 89 Y HA 0.860 5.410 4.550 0.000 0.000 0.334 89 Y C -0.624 175.142 175.900 -0.224 0.000 1.179 89 Y CA -0.919 57.070 58.100 -0.186 0.000 1.050 89 Y CB 1.695 40.133 38.460 -0.037 0.000 1.308 89 Y HN 0.986 nan 8.280 nan 0.000 0.456 90 T N 1.299 115.963 114.554 0.183 0.000 2.879 90 T HA 0.696 5.046 4.350 0.000 0.000 0.290 90 T C -0.564 174.301 174.700 0.274 0.000 0.993 90 T CA 0.263 62.452 62.100 0.149 0.000 0.975 90 T CB 0.814 69.770 68.868 0.147 0.000 0.981 90 T HN 1.339 nan 8.240 nan 0.000 0.439 91 S N 4.626 120.494 115.700 0.279 0.000 3.206 91 S HA 0.561 5.031 4.470 0.000 0.000 0.261 91 S C 1.155 175.864 174.600 0.181 0.000 1.020 91 S CA -0.990 57.345 58.200 0.225 0.000 1.078 91 S CB 0.890 64.259 63.200 0.281 0.000 1.301 91 S HN 0.693 nan 8.310 nan 0.000 0.677 92 R N 0.448 121.063 120.500 0.191 0.000 2.140 92 R HA 0.291 4.631 4.340 0.000 0.000 0.213 92 R C 1.072 177.471 176.300 0.165 0.000 1.059 92 R CA 0.872 57.042 56.100 0.116 0.000 1.000 92 R CB -0.034 30.271 30.300 0.010 0.000 0.910 92 R HN 0.669 nan 8.270 nan 0.000 0.455 93 E N -0.438 119.938 120.200 0.294 0.000 2.641 93 E HA 0.086 4.436 4.350 0.000 0.000 0.224 93 E C -0.475 176.353 176.600 0.380 0.000 0.951 93 E CA -0.046 56.578 56.400 0.375 0.000 1.102 93 E CB 1.218 31.152 29.700 0.389 0.000 1.091 93 E HN 0.067 nan 8.360 nan 0.000 0.507 94 Q N 0.565 120.562 119.800 0.329 0.000 2.320 94 Q HA 0.312 4.652 4.340 0.000 0.000 0.272 94 Q C -1.475 174.641 176.000 0.193 0.000 1.023 94 Q CA -0.321 55.647 55.803 0.276 0.000 0.855 94 Q CB 2.285 31.238 28.738 0.357 0.000 1.367 94 Q HN -0.084 nan 8.270 nan 0.000 0.406 95 T N 1.117 115.661 114.554 -0.016 0.000 2.916 95 T HA 0.964 5.314 4.350 0.000 0.000 0.292 95 T C -1.409 172.849 174.700 -0.736 0.000 1.055 95 T CA -0.383 61.509 62.100 -0.347 0.000 1.009 95 T CB 1.720 70.471 68.868 -0.194 0.000 1.118 95 T HN 0.711 nan 8.240 nan 0.000 0.497 96 A N 1.515 123.542 122.820 -1.321 0.000 2.589 96 A HA 0.781 5.101 4.320 0.000 0.000 0.296 96 A C -2.095 174.655 177.584 -1.390 0.000 1.062 96 A CA -0.784 50.416 52.037 -1.395 0.000 0.686 96 A CB 1.039 18.995 19.000 -1.740 0.000 1.282 96 A HN 0.682 nan 8.150 nan 0.000 0.404 97 F N 1.813 121.422 119.950 -0.568 0.000 2.579 97 F HA 0.604 5.131 4.527 -0.000 0.000 0.325 97 F C -0.460 175.315 175.800 -0.042 0.000 1.162 97 F CA -0.367 57.494 58.000 -0.232 0.000 0.946 97 F CB 1.834 40.773 39.000 -0.103 0.000 1.211 97 F HN 0.676 nan 8.300 nan 0.000 0.447 98 Y N 1.110 121.562 120.300 0.254 0.000 2.581 98 Y HA 0.901 5.451 4.550 -0.000 0.000 0.345 98 Y C -1.524 174.521 175.900 0.241 0.000 1.036 98 Y CA -2.228 55.967 58.100 0.159 0.000 1.042 98 Y CB 1.454 39.907 38.460 -0.011 0.000 1.289 98 Y HN 0.401 nan 8.280 nan 0.000 0.471 99 I N 2.429 123.178 120.570 0.297 0.000 2.545 99 I HA 0.402 4.572 4.170 0.000 0.000 0.292 99 I C -0.999 175.193 176.117 0.126 0.000 1.040 99 I CA -1.122 60.213 61.300 0.059 0.000 1.068 99 I CB 2.389 40.196 38.000 -0.322 0.000 1.251 99 I HN 0.593 nan 8.210 nan 0.000 0.424 100 K N 5.037 125.503 120.400 0.109 0.000 2.213 100 K HA 0.850 5.170 4.320 0.000 0.000 0.270 100 K C -0.702 175.838 176.600 -0.100 0.000 1.002 100 K CA -0.349 55.958 56.287 0.033 0.000 0.868 100 K CB 2.234 34.770 32.500 0.060 0.000 1.093 100 K HN 0.731 nan 8.250 nan 0.000 0.454 101 A N 2.723 125.487 122.820 -0.094 0.000 2.506 101 A HA 0.473 4.793 4.320 0.000 0.000 0.305 101 A C -1.579 175.954 177.584 -0.085 0.000 1.166 101 A CA -0.887 51.079 52.037 -0.119 0.000 0.638 101 A CB 0.555 19.488 19.000 -0.113 0.000 1.336 101 A HN 0.560 nan 8.150 nan 0.000 0.493 102 L N 1.370 122.546 121.223 -0.079 0.000 2.367 102 L HA 0.232 4.572 4.340 0.000 0.000 0.275 102 L C 1.498 178.343 176.870 -0.042 0.000 1.129 102 L CA -0.302 54.505 54.840 -0.056 0.000 0.839 102 L CB 1.091 43.118 42.059 -0.053 0.000 1.133 102 L HN 0.820 nan 8.230 nan 0.000 0.453 103 S N 1.472 117.154 115.700 -0.030 0.000 2.407 103 S HA -0.258 4.212 4.470 0.000 0.000 0.235 103 S C 1.781 176.370 174.600 -0.019 0.000 1.036 103 S CA 1.612 59.801 58.200 -0.019 0.000 1.013 103 S CB -0.263 62.929 63.200 -0.013 0.000 0.820 103 S HN 0.673 nan 8.310 nan 0.000 0.476 104 K N 0.842 121.229 120.400 -0.023 0.000 2.442 104 K HA -0.146 4.174 4.320 0.000 0.000 0.199 104 K C 0.037 176.623 176.600 -0.024 0.000 1.044 104 K CA 1.384 57.658 56.287 -0.021 0.000 0.941 104 K CB 0.028 32.514 32.500 -0.023 0.000 0.759 104 K HN 0.229 nan 8.250 nan 0.000 0.472 105 D N 0.021 120.401 120.400 -0.033 0.000 2.503 105 D HA -0.048 4.592 4.640 0.000 0.000 0.218 105 D C 1.340 177.616 176.300 -0.039 0.000 1.183 105 D CA -0.122 53.854 54.000 -0.040 0.000 0.827 105 D CB 0.266 41.031 40.800 -0.059 0.000 1.034 105 D HN 0.171 nan 8.370 nan 0.000 0.510 106 M N 2.170 121.755 119.600 -0.025 0.000 2.103 106 M HA -0.137 4.343 4.480 0.000 0.000 0.255 106 M C -1.264 175.028 176.300 -0.014 0.000 1.074 106 M CA 2.104 57.395 55.300 -0.015 0.000 1.090 106 M CB -1.290 31.310 32.600 -0.000 0.000 1.325 106 M HN -0.069 nan 8.290 nan 0.000 0.403 107 P HA -0.174 nan 4.420 nan 0.000 0.215 107 P C 1.352 178.625 177.300 -0.045 0.000 1.157 107 P CA 1.831 64.933 63.100 0.003 0.000 0.863 107 P CB -0.390 31.327 31.700 0.028 0.000 0.787 108 K N 0.403 120.774 120.400 -0.049 0.000 2.097 108 K HA -0.082 4.238 4.320 0.000 0.000 0.206 108 K C 1.954 178.484 176.600 -0.118 0.000 1.049 108 K CA 1.246 57.486 56.287 -0.078 0.000 0.933 108 K CB -0.981 31.483 32.500 -0.061 0.000 0.717 108 K HN -0.131 nan 8.250 nan 0.000 0.442 109 V N 0.203 120.054 119.914 -0.104 0.000 2.261 109 V HA -0.243 3.877 4.120 0.000 0.000 0.246 109 V C 2.266 178.304 176.094 -0.093 0.000 1.047 109 V CA 1.784 64.012 62.300 -0.120 0.000 1.015 109 V CB -0.411 31.351 31.823 -0.102 0.000 0.642 109 V HN 0.197 nan 8.190 nan 0.000 0.446 110 V N 0.126 120.004 119.914 -0.061 0.000 2.317 110 V HA -0.360 3.760 4.120 0.000 0.000 0.251 110 V C 2.497 178.515 176.094 -0.126 0.000 1.065 110 V CA 2.513 64.816 62.300 0.005 0.000 1.049 110 V CB -0.653 31.199 31.823 0.049 0.000 0.651 110 V HN 0.714 nan 8.190 nan 0.000 0.450 111 E N -0.078 119.865 120.200 -0.429 0.000 2.051 111 E HA -0.218 4.132 4.350 0.000 0.000 0.192 111 E C 2.259 178.726 176.600 -0.222 0.000 0.991 111 E CA 1.451 57.436 56.400 -0.691 0.000 0.799 111 E CB -0.138 29.190 29.700 -0.619 0.000 0.748 111 E HN 0.589 nan 8.360 nan 0.000 0.449 112 L N 0.694 121.854 121.223 -0.106 0.000 2.042 112 L HA -0.227 4.113 4.340 0.000 0.000 0.210 112 L C 2.655 179.598 176.870 0.121 0.000 1.076 112 L CA 0.912 55.778 54.840 0.044 0.000 0.749 112 L CB -0.403 41.645 42.059 -0.019 0.000 0.893 112 L HN 0.252 nan 8.230 nan 0.000 0.432 113 L N -0.503 120.772 121.223 0.086 0.000 1.970 113 L HA -0.237 4.103 4.340 0.000 0.000 0.212 113 L C 2.935 179.892 176.870 0.144 0.000 1.071 113 L CA 1.370 56.327 54.840 0.195 0.000 0.751 113 L CB -0.859 41.344 42.059 0.240 0.000 0.889 113 L HN 0.257 nan 8.230 nan 0.000 0.432 114 A N -0.025 122.821 122.820 0.044 0.000 1.917 114 A HA -0.341 3.979 4.320 0.000 0.000 0.219 114 A C 1.965 179.418 177.584 -0.218 0.000 1.182 114 A CA 2.431 54.238 52.037 -0.384 0.000 0.633 114 A CB -0.824 17.644 19.000 -0.886 0.000 0.819 114 A HN 0.499 nan 8.150 nan 0.000 0.448 115 D N -0.865 119.472 120.400 -0.106 0.000 2.178 115 D HA -0.092 4.548 4.640 0.000 0.000 0.201 115 D C 1.764 178.020 176.300 -0.073 0.000 0.980 115 D CA 1.340 55.304 54.000 -0.060 0.000 0.842 115 D CB -0.035 40.773 40.800 0.013 0.000 0.948 115 D HN 0.184 nan 8.370 nan 0.000 0.472 116 V N 0.263 120.149 119.914 -0.047 0.000 2.283 116 V HA -0.188 3.932 4.120 0.000 0.000 0.243 116 V C 2.686 178.654 176.094 -0.208 0.000 1.039 116 V CA 1.630 63.841 62.300 -0.148 0.000 1.016 116 V CB -0.541 31.251 31.823 -0.051 0.000 0.650 116 V HN 0.323 nan 8.190 nan 0.000 0.449 117 V N -1.679 118.134 119.914 -0.167 0.000 2.667 117 V HA -0.208 3.912 4.120 0.000 0.000 0.252 117 V C 1.924 178.044 176.094 0.044 0.000 1.065 117 V CA 1.757 63.991 62.300 -0.109 0.000 1.083 117 V CB -0.724 31.051 31.823 -0.080 0.000 0.692 117 V HN 0.577 nan 8.190 nan 0.000 0.468 118 Q N 0.638 120.421 119.800 -0.028 0.000 2.287 118 Q HA 0.216 4.556 4.340 0.000 0.000 0.201 118 Q C 0.624 176.602 176.000 -0.036 0.000 0.946 118 Q CA 0.816 56.606 55.803 -0.023 0.000 0.868 118 Q CB 0.185 28.875 28.738 -0.080 0.000 0.967 118 Q HN 0.634 nan 8.270 nan 0.000 0.516 119 N N 0.564 119.226 118.700 -0.064 0.000 2.610 119 N HA 0.125 4.865 4.740 0.000 0.000 0.309 119 N C -1.027 174.428 175.510 -0.091 0.000 1.536 119 N CA -0.070 52.940 53.050 -0.066 0.000 0.954 119 N CB 0.788 39.241 38.487 -0.058 0.000 1.310 119 N HN 0.136 nan 8.380 nan 0.000 0.502 120 C N 1.004 120.245 119.300 -0.099 0.000 2.651 120 C HA 0.303 4.763 4.460 0.000 0.000 0.410 120 C C 2.131 177.059 174.990 -0.104 0.000 1.372 120 C CA -0.270 58.669 59.018 -0.132 0.000 1.707 120 C CB -0.794 26.869 27.740 -0.127 0.000 2.501 120 C HN 0.666 nan 8.230 nan 0.000 0.598 121 A N 5.388 128.142 122.820 -0.109 0.000 1.948 121 A HA -0.030 4.290 4.320 0.000 0.000 0.220 121 A C 1.566 179.109 177.584 -0.069 0.000 1.177 121 A CA 1.579 53.570 52.037 -0.077 0.000 0.636 121 A CB -0.651 18.308 19.000 -0.069 0.000 0.815 121 A HN 1.307 nan 8.150 nan 0.000 0.449 122 L N -0.936 120.241 121.223 -0.077 0.000 3.739 122 L HA -0.191 4.149 4.340 0.000 0.000 0.442 122 L C -0.130 176.704 176.870 -0.059 0.000 1.241 122 L CA -0.040 54.755 54.840 -0.074 0.000 0.819 122 L CB -1.805 40.202 42.059 -0.087 0.000 1.679 122 L HN 0.462 nan 8.230 nan 0.000 0.889 123 E N 0.695 120.870 120.200 -0.043 0.000 2.729 123 E HA -0.095 4.255 4.350 0.000 0.000 0.246 123 E C 1.101 177.685 176.600 -0.027 0.000 0.984 123 E CA 0.471 56.854 56.400 -0.028 0.000 0.951 123 E CB 0.870 30.562 29.700 -0.014 0.000 0.914 123 E HN 0.269 nan 8.360 nan 0.000 0.509 124 E N 2.418 122.600 120.200 -0.030 0.000 2.147 124 E HA -0.233 4.117 4.350 0.000 0.000 0.199 124 E C 1.427 178.018 176.600 -0.015 0.000 1.005 124 E CA 1.990 58.371 56.400 -0.032 0.000 0.810 124 E CB -0.046 29.637 29.700 -0.028 0.000 0.736 124 E HN 0.539 nan 8.360 nan 0.000 0.460 125 S N -0.881 114.817 115.700 -0.004 0.000 2.414 125 S HA -0.104 4.366 4.470 0.000 0.000 0.227 125 S C 2.025 176.638 174.600 0.021 0.000 1.022 125 S CA 0.768 58.973 58.200 0.007 0.000 0.958 125 S CB -0.242 62.962 63.200 0.007 0.000 0.797 125 S HN 0.173 nan 8.310 nan 0.000 0.493 126 Q N 1.623 121.436 119.800 0.022 0.000 2.119 126 Q HA 0.128 4.468 4.340 0.000 0.000 0.201 126 Q C 1.877 177.924 176.000 0.078 0.000 0.972 126 Q CA 1.470 57.298 55.803 0.041 0.000 0.847 126 Q CB -0.679 28.078 28.738 0.030 0.000 0.903 126 Q HN 0.667 nan 8.270 nan 0.000 0.433 127 I N 0.627 121.236 120.570 0.065 0.000 2.151 127 I HA -0.291 3.879 4.170 0.000 0.000 0.243 127 I C 1.925 178.151 176.117 0.182 0.000 1.080 127 I CA 1.399 62.767 61.300 0.113 0.000 1.339 127 I CB -0.290 37.672 38.000 -0.064 0.000 1.039 127 I HN 0.259 nan 8.210 nan 0.000 0.409 128 E N 0.561 120.815 120.200 0.089 0.000 2.204 128 E HA -0.210 4.140 4.350 0.000 0.000 0.194 128 E C 1.988 178.631 176.600 0.072 0.000 0.989 128 E CA 0.760 57.209 56.400 0.081 0.000 0.824 128 E CB -0.281 29.442 29.700 0.038 0.000 0.756 128 E HN 0.389 nan 8.360 nan 0.000 0.477 129 K N 1.085 121.524 120.400 0.066 0.000 2.062 129 K HA -0.111 4.209 4.320 0.000 0.000 0.205 129 K C 1.573 178.195 176.600 0.037 0.000 1.051 129 K CA 0.851 57.164 56.287 0.044 0.000 0.941 129 K CB 0.250 32.774 32.500 0.040 0.000 0.719 129 K HN -0.048 nan 8.250 nan 0.000 0.440 130 E N 0.583 120.822 120.200 0.066 0.000 2.274 130 E HA -0.132 4.218 4.350 0.000 0.000 0.194 130 E C 1.994 178.471 176.600 -0.206 0.000 0.996 130 E CA 0.417 56.812 56.400 -0.008 0.000 0.840 130 E CB -0.131 29.608 29.700 0.065 0.000 0.772 130 E HN 0.294 nan 8.360 nan 0.000 0.491 131 R N 0.416 120.881 120.500 -0.057 0.000 2.096 131 R HA -0.096 4.244 4.340 0.000 0.000 0.235 131 R C 2.183 178.405 176.300 -0.130 0.000 1.127 131 R CA 1.514 57.554 56.100 -0.100 0.000 0.968 131 R CB -0.275 30.110 30.300 0.142 0.000 0.861 131 R HN 0.184 nan 8.270 nan 0.000 0.440 132 G N -0.631 108.129 108.800 -0.067 0.000 2.453 132 G HA2 -0.097 3.863 3.960 0.000 0.000 0.215 132 G HA3 -0.097 3.863 3.960 0.000 0.000 0.215 132 G C 1.324 176.190 174.900 -0.058 0.000 1.147 132 G CA 0.245 45.313 45.100 -0.053 0.000 0.802 132 G HN 0.177 nan 8.290 nan 0.000 0.535 133 V N 1.241 121.119 119.914 -0.059 0.000 2.307 133 V HA -0.105 4.015 4.120 0.000 0.000 0.245 133 V C 2.768 178.839 176.094 -0.038 0.000 1.045 133 V CA 1.370 63.657 62.300 -0.021 0.000 1.024 133 V CB -0.335 31.506 31.823 0.031 0.000 0.651 133 V HN 0.374 nan 8.190 nan 0.000 0.449 134 I N -0.402 120.062 120.570 -0.176 0.000 2.208 134 I HA -0.281 3.889 4.170 0.000 0.000 0.245 134 I C 2.315 178.368 176.117 -0.106 0.000 1.097 134 I CA 1.597 62.763 61.300 -0.223 0.000 1.363 134 I CB -0.343 37.320 38.000 -0.561 0.000 1.051 134 I HN 0.263 nan 8.210 nan 0.000 0.413 135 L N 0.017 121.171 121.223 -0.116 0.000 2.191 135 L HA -0.220 4.120 4.340 0.000 0.000 0.212 135 L C 2.650 179.496 176.870 -0.040 0.000 1.103 135 L CA 1.044 55.841 54.840 -0.072 0.000 0.769 135 L CB -0.480 41.539 42.059 -0.067 0.000 0.908 135 L HN 0.366 nan 8.230 nan 0.000 0.438 136 Q N -0.131 119.652 119.800 -0.028 0.000 2.137 136 Q HA -0.132 4.208 4.340 0.000 0.000 0.198 136 Q C 1.940 177.941 176.000 0.002 0.000 0.960 136 Q CA 1.048 56.845 55.803 -0.011 0.000 0.847 136 Q CB 0.029 28.765 28.738 -0.005 0.000 0.915 136 Q HN 0.585 nan 8.270 nan 0.000 0.448 137 E N 0.359 120.573 120.200 0.022 0.000 2.268 137 E HA -0.067 4.283 4.350 0.000 0.000 0.195 137 E C 1.947 178.557 176.600 0.017 0.000 0.995 137 E CA 0.321 56.750 56.400 0.049 0.000 0.836 137 E CB 0.082 29.864 29.700 0.136 0.000 0.763 137 E HN 0.273 nan 8.360 nan 0.000 0.491 138 L N 0.570 121.787 121.223 -0.010 0.000 2.240 138 L HA -0.102 4.237 4.340 0.000 0.000 0.211 138 L C 2.123 178.970 176.870 -0.039 0.000 1.106 138 L CA 0.945 55.760 54.840 -0.041 0.000 0.793 138 L CB -0.081 41.946 42.059 -0.053 0.000 0.927 138 L HN 0.020 nan 8.230 nan 0.000 0.446 139 K N -0.099 120.285 120.400 -0.027 0.000 2.167 139 K HA -0.087 4.233 4.320 0.000 0.000 0.203 139 K C 1.855 178.442 176.600 -0.023 0.000 1.052 139 K CA 0.786 57.059 56.287 -0.024 0.000 0.956 139 K CB 0.091 32.581 32.500 -0.017 0.000 0.735 139 K HN 0.318 nan 8.250 nan 0.000 0.451 140 E N 0.866 121.056 120.200 -0.016 0.000 2.047 140 E HA -0.115 4.235 4.350 0.000 0.000 0.191 140 E C 1.902 178.486 176.600 -0.025 0.000 0.987 140 E CA 1.203 57.595 56.400 -0.013 0.000 0.799 140 E CB -0.042 29.658 29.700 -0.001 0.000 0.752 140 E HN 0.255 nan 8.360 nan 0.000 0.449 141 M N 0.684 120.263 119.600 -0.034 0.000 2.476 141 M HA -0.099 4.381 4.480 0.000 0.000 0.262 141 M C 1.337 177.589 176.300 -0.080 0.000 1.079 141 M CA 0.798 56.064 55.300 -0.056 0.000 1.104 141 M CB 0.047 32.606 32.600 -0.068 0.000 1.409 141 M HN -0.067 nan 8.290 nan 0.000 0.467 142 D N 0.662 121.019 120.400 -0.072 0.000 2.348 142 D HA -0.073 4.567 4.640 0.000 0.000 0.216 142 D C 1.274 177.527 176.300 -0.077 0.000 0.970 142 D CA 0.822 54.773 54.000 -0.083 0.000 0.889 142 D CB 0.063 40.828 40.800 -0.058 0.000 0.912 142 D HN 0.246 nan 8.370 nan 0.000 0.524 143 N N -0.025 118.638 118.700 -0.061 0.000 2.236 143 N HA -0.050 4.690 4.740 0.000 0.000 0.196 143 N C -0.230 175.241 175.510 -0.065 0.000 1.114 143 N CA 0.122 53.140 53.050 -0.052 0.000 0.859 143 N CB 0.509 38.978 38.487 -0.029 0.000 0.982 143 N HN 0.121 nan 8.380 nan 0.000 0.493 144 D N 1.892 122.243 120.400 -0.082 0.000 2.500 144 D HA 0.106 4.746 4.640 0.000 0.000 0.219 144 D C 1.486 177.693 176.300 -0.156 0.000 1.137 144 D CA -0.276 53.672 54.000 -0.086 0.000 0.946 144 D CB 0.441 41.202 40.800 -0.064 0.000 1.022 144 D HN -0.137 nan 8.370 nan 0.000 0.518 145 M N 1.213 120.668 119.600 -0.241 0.000 2.103 145 M HA -0.198 4.282 4.480 0.000 0.000 0.255 145 M C 1.827 177.845 176.300 -0.469 0.000 1.074 145 M CA 1.480 56.491 55.300 -0.482 0.000 1.090 145 M CB -1.508 30.502 32.600 -0.984 0.000 1.325 145 M HN 0.256 nan 8.290 nan 0.000 0.403 146 T N 1.219 115.596 114.554 -0.295 0.000 2.699 146 T HA -0.133 4.217 4.350 0.000 0.000 0.268 146 T C 1.713 176.449 174.700 0.059 0.000 1.036 146 T CA 1.548 63.651 62.100 0.005 0.000 1.147 146 T CB -0.297 68.674 68.868 0.171 0.000 0.862 146 T HN 0.355 nan 8.240 nan 0.000 0.446 147 N N 0.578 119.263 118.700 -0.025 0.000 2.300 147 N HA 0.014 4.754 4.740 0.000 0.000 0.179 147 N C 1.974 177.427 175.510 -0.095 0.000 1.016 147 N CA 0.555 53.591 53.050 -0.024 0.000 0.876 147 N CB -0.303 38.138 38.487 -0.078 0.000 0.979 147 N HN 0.223 nan 8.380 nan 0.000 0.432 148 V N 1.160 120.951 119.914 -0.204 0.000 2.407 148 V HA -0.176 3.944 4.120 0.000 0.000 0.248 148 V C 2.207 178.047 176.094 -0.424 0.000 1.055 148 V CA 1.639 63.704 62.300 -0.392 0.000 1.049 148 V CB -0.859 30.723 31.823 -0.401 0.000 0.662 148 V HN 0.307 nan 8.190 nan 0.000 0.455 149 T N -0.137 114.286 114.554 -0.219 0.000 2.777 149 T HA -0.096 4.254 4.350 0.000 0.000 0.266 149 T C 1.647 176.261 174.700 -0.142 0.000 1.040 149 T CA 1.501 63.517 62.100 -0.140 0.000 1.141 149 T CB -0.345 68.447 68.868 -0.127 0.000 0.868 149 T HN 0.382 nan 8.240 nan 0.000 0.444 150 F N 1.624 121.507 119.950 -0.111 0.000 2.293 150 F HA -0.025 4.502 4.527 -0.000 0.000 0.300 150 F C 2.283 178.157 175.800 0.124 0.000 1.086 150 F CA 0.651 58.638 58.000 -0.021 0.000 1.375 150 F CB -0.274 38.666 39.000 -0.101 0.000 1.045 150 F HN 0.080 nan 8.300 nan 0.000 0.516 151 D N -0.715 119.771 120.400 0.144 0.000 2.084 151 D HA -0.204 4.436 4.640 0.000 0.000 0.196 151 D C 2.283 178.727 176.300 0.240 0.000 0.985 151 D CA 1.439 55.497 54.000 0.097 0.000 0.826 151 D CB -0.696 40.054 40.800 -0.084 0.000 0.978 151 D HN 0.338 nan 8.370 nan 0.000 0.456 152 Y N 0.193 120.527 120.300 0.057 0.000 2.207 152 Y HA -0.198 4.352 4.550 0.000 0.000 0.287 152 Y C 2.405 178.319 175.900 0.024 0.000 1.156 152 Y CA -0.189 57.926 58.100 0.024 0.000 1.182 152 Y CB -0.020 38.430 38.460 -0.016 0.000 0.979 152 Y HN -0.019 nan 8.280 nan 0.000 0.521 153 L N -0.114 121.220 121.223 0.186 0.000 2.046 153 L HA -0.243 4.097 4.340 0.000 0.000 0.208 153 L C 1.876 178.786 176.870 0.067 0.000 1.077 153 L CA 2.004 56.877 54.840 0.055 0.000 0.747 153 L CB -0.679 41.352 42.059 -0.046 0.000 0.896 153 L HN 0.142 nan 8.230 nan 0.000 0.432 154 H N -0.914 118.250 119.070 0.156 0.000 2.363 154 H HA 0.121 4.677 4.556 -0.000 0.000 0.301 154 H C 2.198 177.644 175.328 0.196 0.000 1.074 154 H CA 1.239 57.444 56.048 0.262 0.000 1.354 154 H CB -0.365 29.593 29.762 0.326 0.000 1.397 154 H HN 0.457 nan 8.280 nan 0.000 0.516 155 A N -0.577 122.414 122.820 0.284 0.000 1.986 155 A HA -0.234 4.086 4.320 0.000 0.000 0.220 155 A C 2.371 179.996 177.584 0.069 0.000 1.171 155 A CA 2.406 54.549 52.037 0.176 0.000 0.640 155 A CB -0.780 18.332 19.000 0.186 0.000 0.811 155 A HN 0.472 nan 8.150 nan 0.000 0.451 156 T N -2.084 112.469 114.554 -0.001 0.000 3.042 156 T HA 0.344 4.694 4.350 0.000 0.000 0.245 156 T C 2.003 176.560 174.700 -0.237 0.000 1.029 156 T CA 1.134 63.169 62.100 -0.107 0.000 1.120 156 T CB -0.324 68.468 68.868 -0.127 0.000 0.917 156 T HN 0.492 nan 8.240 nan 0.000 0.467 157 A N 0.304 122.923 122.820 -0.334 0.000 1.940 157 A HA 0.113 4.433 4.320 0.000 0.000 0.219 157 A C 1.159 178.232 177.584 -0.851 0.000 1.176 157 A CA 1.222 52.795 52.037 -0.772 0.000 0.631 157 A CB -0.634 17.891 19.000 -0.792 0.000 0.814 157 A HN 0.626 nan 8.150 nan 0.000 0.446 158 F N 0.307 120.198 119.950 -0.099 0.000 2.850 158 F HA 0.183 4.710 4.527 -0.000 0.000 0.329 158 F C 0.594 176.377 175.800 -0.028 0.000 1.182 158 F CA -0.805 57.177 58.000 -0.029 0.000 1.270 158 F CB 0.132 39.168 39.000 0.060 0.000 0.979 158 F HN 0.308 nan 8.300 nan 0.000 0.506 159 Q N -0.050 119.782 119.800 0.052 0.000 2.369 159 Q HA 0.307 4.647 4.340 0.000 0.000 0.295 159 Q C 1.234 177.259 176.000 0.041 0.000 1.075 159 Q CA 0.762 56.583 55.803 0.029 0.000 0.941 159 Q CB 0.615 29.330 28.738 -0.039 0.000 1.260 159 Q HN 0.529 nan 8.270 nan 0.000 0.417 160 G N 1.155 109.976 108.800 0.035 0.000 2.267 160 G HA2 -0.375 3.585 3.960 0.000 0.000 0.257 160 G HA3 -0.375 3.585 3.960 0.000 0.000 0.257 160 G C 0.371 175.294 174.900 0.038 0.000 0.998 160 G CA 0.707 45.824 45.100 0.029 0.000 0.620 160 G HN 1.194 nan 8.290 nan 0.000 0.529 161 T N -3.232 111.358 114.554 0.059 0.000 2.864 161 T HA 0.818 5.168 4.350 0.000 0.000 0.276 161 T C 1.692 176.400 174.700 0.013 0.000 1.006 161 T CA 0.785 62.907 62.100 0.037 0.000 0.970 161 T CB 1.337 70.232 68.868 0.045 0.000 1.420 161 T HN 1.277 nan 8.240 nan 0.000 0.601 162 A N -0.258 122.538 122.820 -0.040 0.000 1.930 162 A HA 0.277 4.597 4.320 0.000 0.000 0.215 162 A C 2.334 179.865 177.584 -0.089 0.000 1.176 162 A CA 0.631 52.629 52.037 -0.066 0.000 0.632 162 A CB -1.116 17.818 19.000 -0.110 0.000 0.819 162 A HN 0.740 nan 8.150 nan 0.000 0.445 163 L N -0.423 120.699 121.223 -0.168 0.000 2.549 163 L HA -0.115 4.225 4.340 0.000 0.000 0.229 163 L C 2.712 179.643 176.870 0.101 0.000 1.158 163 L CA 0.518 55.240 54.840 -0.196 0.000 0.842 163 L CB -0.288 41.363 42.059 -0.680 0.000 0.952 163 L HN 0.454 nan 8.230 nan 0.000 0.452 164 A N -0.235 122.666 122.820 0.136 0.000 2.066 164 A HA -0.032 4.288 4.320 0.000 0.000 0.218 164 A C 1.296 178.954 177.584 0.122 0.000 1.157 164 A CA 0.383 52.536 52.037 0.193 0.000 0.670 164 A CB -0.156 18.930 19.000 0.142 0.000 0.804 164 A HN 0.268 nan 8.150 nan 0.000 0.453 165 R N 0.712 121.246 120.500 0.057 0.000 2.582 165 R HA 0.339 4.679 4.340 0.000 0.000 0.271 165 R C 0.307 176.603 176.300 -0.007 0.000 1.078 165 R CA 0.433 56.548 56.100 0.025 0.000 1.127 165 R CB 0.372 30.677 30.300 0.009 0.000 1.038 165 R HN 0.442 nan 8.270 nan 0.000 0.500 166 T N -2.308 112.230 114.554 -0.027 0.000 2.874 166 T HA 0.127 4.477 4.350 0.000 0.000 0.281 166 T C 1.451 176.088 174.700 -0.104 0.000 0.994 166 T CA -0.966 61.086 62.100 -0.079 0.000 1.015 166 T CB 1.170 69.983 68.868 -0.092 0.000 1.028 166 T HN 0.211 nan 8.240 nan 0.000 0.523 167 V N 1.564 121.391 119.914 -0.146 0.000 2.307 167 V HA -0.075 4.045 4.120 0.000 0.000 0.245 167 V C 2.674 178.605 176.094 -0.271 0.000 1.045 167 V CA 1.833 64.044 62.300 -0.148 0.000 1.024 167 V CB -1.016 30.730 31.823 -0.128 0.000 0.651 167 V HN 0.877 nan 8.190 nan 0.000 0.449 168 E N 0.427 120.342 120.200 -0.475 0.000 2.204 168 E HA 0.205 4.555 4.350 0.000 0.000 0.195 168 E C 1.161 177.593 176.600 -0.279 0.000 0.990 168 E CA 0.872 56.837 56.400 -0.725 0.000 0.821 168 E CB -0.423 28.862 29.700 -0.692 0.000 0.750 168 E HN 0.679 nan 8.360 nan 0.000 0.477 169 G N -0.908 107.796 108.800 -0.159 0.000 2.655 169 G HA2 -0.186 3.774 3.960 0.000 0.000 0.680 169 G HA3 -0.186 3.774 3.960 0.000 0.000 0.680 169 G C -0.101 174.772 174.900 -0.046 0.000 1.302 169 G CA -0.515 44.548 45.100 -0.062 0.000 0.872 169 G HN 0.084 nan 8.290 nan 0.000 0.540 170 T N -0.141 114.408 114.554 -0.008 0.000 2.847 170 T HA 0.532 4.882 4.350 0.000 0.000 0.279 170 T C 1.835 176.536 174.700 0.002 0.000 0.984 170 T CA 0.527 62.628 62.100 0.003 0.000 0.988 170 T CB 1.320 70.202 68.868 0.024 0.000 1.040 170 T HN 0.734 nan 8.240 nan 0.000 0.528 171 T N 1.254 115.810 114.554 0.002 0.000 2.857 171 T HA -0.074 4.276 4.350 0.000 0.000 0.266 171 T C 1.963 176.667 174.700 0.007 0.000 1.048 171 T CA 0.889 62.985 62.100 -0.006 0.000 1.139 171 T CB -0.083 68.782 68.868 -0.004 0.000 0.874 171 T HN 0.459 nan 8.240 nan 0.000 0.455 172 E N 1.408 121.636 120.200 0.047 0.000 2.072 172 E HA -0.057 4.293 4.350 0.000 0.000 0.191 172 E C 2.196 178.880 176.600 0.140 0.000 0.985 172 E CA 0.876 57.346 56.400 0.117 0.000 0.801 172 E CB -0.399 29.381 29.700 0.134 0.000 0.750 172 E HN 0.361 nan 8.360 nan 0.000 0.452 173 N N 0.785 119.543 118.700 0.096 0.000 2.058 173 N HA -0.084 4.656 4.740 0.000 0.000 0.191 173 N C 2.029 177.602 175.510 0.106 0.000 1.037 173 N CA 0.804 53.916 53.050 0.103 0.000 0.848 173 N CB -0.380 38.154 38.487 0.078 0.000 1.021 173 N HN 0.164 nan 8.380 nan 0.000 0.422 174 I N 0.811 121.427 120.570 0.077 0.000 2.335 174 I HA -0.235 3.935 4.170 0.000 0.000 0.251 174 I C 1.668 177.816 176.117 0.052 0.000 1.129 174 I CA 1.142 62.500 61.300 0.097 0.000 1.402 174 I CB -0.092 37.891 38.000 -0.029 0.000 1.069 174 I HN 0.131 nan 8.210 nan 0.000 0.424 175 K N -0.568 119.772 120.400 -0.099 0.000 2.365 175 K HA -0.016 4.303 4.320 0.000 0.000 0.197 175 K C 0.911 177.175 176.600 -0.559 0.000 1.042 175 K CA 0.728 56.813 56.287 -0.337 0.000 0.987 175 K CB 0.167 32.369 32.500 -0.496 0.000 0.779 175 K HN 0.425 nan 8.250 nan 0.000 0.484 176 H N -0.702 118.401 119.070 0.056 0.000 3.052 176 H HA 0.186 4.742 4.556 0.000 0.000 0.257 176 H C -0.216 175.113 175.328 0.002 0.000 1.193 176 H CA -0.301 55.762 56.048 0.025 0.000 1.072 176 H CB 0.428 30.199 29.762 0.015 0.000 1.685 176 H HN -0.012 nan 8.280 nan 0.000 0.630 177 L N 2.160 123.428 121.223 0.074 0.000 2.455 177 L HA 0.077 4.417 4.340 0.000 0.000 0.272 177 L C 0.554 177.341 176.870 -0.140 0.000 1.174 177 L CA 0.502 55.320 54.840 -0.036 0.000 0.869 177 L CB 0.730 42.742 42.059 -0.078 0.000 1.130 177 L HN 0.004 nan 8.230 nan 0.000 0.474 178 T N 3.264 117.746 114.554 -0.120 0.000 2.922 178 T HA 0.147 4.497 4.350 0.000 0.000 0.285 178 T C 1.135 175.726 174.700 -0.182 0.000 1.005 178 T CA -0.619 61.406 62.100 -0.125 0.000 1.061 178 T CB 1.640 70.469 68.868 -0.064 0.000 1.007 178 T HN 0.533 nan 8.240 nan 0.000 0.502 179 R N 1.656 122.058 120.500 -0.163 0.000 2.139 179 R HA -0.145 4.195 4.340 0.000 0.000 0.243 179 R C 2.059 178.283 176.300 -0.127 0.000 1.145 179 R CA 1.870 57.873 56.100 -0.161 0.000 0.976 179 R CB -0.847 29.386 30.300 -0.112 0.000 0.866 179 R HN 0.728 nan 8.270 nan 0.000 0.449 180 A N 0.590 123.352 122.820 -0.096 0.000 1.929 180 A HA -0.124 4.196 4.320 0.000 0.000 0.216 180 A C 1.614 179.156 177.584 -0.070 0.000 1.176 180 A CA 1.571 53.564 52.037 -0.073 0.000 0.628 180 A CB -0.291 18.677 19.000 -0.054 0.000 0.816 180 A HN 0.335 nan 8.150 nan 0.000 0.444 181 D N 0.503 120.856 120.400 -0.078 0.000 2.097 181 D HA -0.131 4.509 4.640 0.000 0.000 0.195 181 D C 1.889 178.161 176.300 -0.047 0.000 0.989 181 D CA 1.227 55.195 54.000 -0.054 0.000 0.827 181 D CB -0.379 40.384 40.800 -0.062 0.000 0.966 181 D HN 0.449 nan 8.370 nan 0.000 0.456 182 L N 0.546 121.694 121.223 -0.124 0.000 2.046 182 L HA -0.143 4.197 4.340 0.000 0.000 0.208 182 L C 2.527 179.363 176.870 -0.057 0.000 1.077 182 L CA 1.218 55.985 54.840 -0.122 0.000 0.747 182 L CB -0.687 41.230 42.059 -0.236 0.000 0.896 182 L HN 0.012 nan 8.230 nan 0.000 0.432 183 A N -0.338 122.432 122.820 -0.082 0.000 1.883 183 A HA -0.270 4.050 4.320 0.000 0.000 0.217 183 A C 2.588 180.127 177.584 -0.074 0.000 1.186 183 A CA 2.263 54.254 52.037 -0.077 0.000 0.624 183 A CB -0.881 18.073 19.000 -0.075 0.000 0.822 183 A HN 0.384 nan 8.150 nan 0.000 0.444 184 S N -1.952 113.714 115.700 -0.058 0.000 2.370 184 S HA -0.237 4.233 4.470 0.000 0.000 0.226 184 S C 1.884 176.424 174.600 -0.100 0.000 1.033 184 S CA 1.813 59.970 58.200 -0.071 0.000 1.011 184 S CB -0.604 62.569 63.200 -0.043 0.000 0.852 184 S HN 0.648 nan 8.310 nan 0.000 0.457 185 Y N 2.032 122.243 120.300 -0.149 0.000 2.081 185 Y HA -0.162 4.388 4.550 0.000 0.000 0.280 185 Y C 1.990 177.719 175.900 -0.284 0.000 1.163 185 Y CA 2.137 60.157 58.100 -0.133 0.000 1.135 185 Y CB -0.543 37.862 38.460 -0.091 0.000 0.970 185 Y HN 0.308 nan 8.280 nan 0.000 0.498 186 I N 0.203 120.621 120.570 -0.252 0.000 2.151 186 I HA -0.368 3.802 4.170 0.000 0.000 0.243 186 I C 1.976 177.880 176.117 -0.355 0.000 1.080 186 I CA 1.830 62.819 61.300 -0.519 0.000 1.339 186 I CB -0.595 37.239 38.000 -0.275 0.000 1.039 186 I HN 0.315 nan 8.210 nan 0.000 0.409 187 D N 0.480 120.744 120.400 -0.227 0.000 2.117 187 D HA -0.124 4.516 4.640 0.000 0.000 0.198 187 D C 2.204 178.371 176.300 -0.222 0.000 0.982 187 D CA 1.759 55.663 54.000 -0.160 0.000 0.828 187 D CB -0.405 40.324 40.800 -0.119 0.000 0.967 187 D HN 0.355 nan 8.370 nan 0.000 0.464 188 T N 0.347 114.680 114.554 -0.368 0.000 2.777 188 T HA -0.112 4.238 4.350 0.000 0.000 0.266 188 T C 1.600 175.922 174.700 -0.630 0.000 1.040 188 T CA 1.105 62.888 62.100 -0.529 0.000 1.141 188 T CB -0.051 68.357 68.868 -0.767 0.000 0.868 188 T HN 0.309 nan 8.240 nan 0.000 0.444 189 H N -0.585 118.259 119.070 -0.377 0.000 2.481 189 H HA 0.285 4.841 4.556 0.000 0.000 0.291 189 H C 0.519 175.844 175.328 -0.005 0.000 1.009 189 H CA -0.196 55.660 56.048 -0.320 0.000 1.282 189 H CB -0.236 29.139 29.762 -0.645 0.000 1.457 189 H HN 0.368 nan 8.280 nan 0.000 0.525 190 F N 3.075 122.984 119.950 -0.068 0.000 2.685 190 F HA 0.137 4.664 4.527 0.000 0.000 0.349 190 F C 0.343 176.145 175.800 0.003 0.000 1.294 190 F CA -0.023 57.975 58.000 -0.002 0.000 1.201 190 F CB -0.145 38.869 39.000 0.023 0.000 1.615 190 F HN -0.232 nan 8.300 nan 0.000 0.674 191 K N 1.207 121.715 120.400 0.180 0.000 2.397 191 K HA 0.464 4.784 4.320 0.000 0.000 0.253 191 K C 0.591 177.250 176.600 0.099 0.000 0.932 191 K CA -0.524 55.829 56.287 0.110 0.000 0.795 191 K CB 2.106 34.638 32.500 0.053 0.000 1.159 191 K HN 0.398 nan 8.250 nan 0.000 0.424 192 A N 5.177 128.060 122.820 0.105 0.000 1.900 192 A HA -0.211 4.109 4.320 0.000 0.000 0.225 192 A C -0.477 177.141 177.584 0.056 0.000 1.414 192 A CA 2.132 54.224 52.037 0.092 0.000 0.702 192 A CB -1.645 17.409 19.000 0.091 0.000 0.845 192 A HN 0.661 nan 8.150 nan 0.000 0.478 193 P HA -0.146 nan 4.420 nan 0.000 0.221 193 P C 0.859 178.187 177.300 0.048 0.000 1.145 193 P CA 1.382 64.507 63.100 0.042 0.000 0.795 193 P CB -0.186 31.538 31.700 0.040 0.000 0.775 194 R N -1.482 119.050 120.500 0.054 0.000 2.388 194 R HA 0.351 4.691 4.340 0.000 0.000 0.247 194 R C 0.946 177.278 176.300 0.054 0.000 0.931 194 R CA 0.001 56.134 56.100 0.055 0.000 1.082 194 R CB -0.032 30.298 30.300 0.050 0.000 1.135 194 R HN 0.276 nan 8.270 nan 0.000 0.525 195 M N 0.053 119.682 119.600 0.049 0.000 2.662 195 M HA 0.440 4.920 4.480 0.000 0.000 0.310 195 M C -0.986 175.332 176.300 0.030 0.000 1.204 195 M CA -1.093 54.233 55.300 0.042 0.000 0.891 195 M CB 2.886 35.505 32.600 0.033 0.000 1.732 195 M HN -0.290 nan 8.290 nan 0.000 0.467 196 V N 2.506 122.457 119.914 0.062 0.000 2.569 196 V HA 0.365 4.485 4.120 0.000 0.000 0.301 196 V C -1.201 174.940 176.094 0.078 0.000 1.044 196 V CA -0.735 61.599 62.300 0.056 0.000 0.874 196 V CB 2.062 33.935 31.823 0.083 0.000 1.002 196 V HN 0.632 nan 8.190 nan 0.000 0.424 197 L N 5.194 126.398 121.223 -0.031 0.000 2.261 197 L HA 0.823 5.163 4.340 0.000 0.000 0.289 197 L C 0.338 177.242 176.870 0.056 0.000 1.059 197 L CA 0.196 55.017 54.840 -0.032 0.000 0.816 197 L CB 0.580 42.505 42.059 -0.222 0.000 1.191 197 L HN 0.809 nan 8.230 nan 0.000 0.431 198 A N 4.386 127.311 122.820 0.174 0.000 2.340 198 A HA 0.997 5.317 4.320 0.000 0.000 0.331 198 A C -0.814 176.851 177.584 0.135 0.000 1.140 198 A CA 0.012 52.105 52.037 0.094 0.000 0.801 198 A CB 1.436 20.391 19.000 -0.076 0.000 1.234 198 A HN 1.091 nan 8.150 nan 0.000 0.469 199 A N 0.148 123.001 122.820 0.056 0.000 2.589 199 A HA 0.903 5.223 4.320 0.000 0.000 0.296 199 A C -0.625 176.968 177.584 0.014 0.000 1.062 199 A CA 0.117 52.191 52.037 0.061 0.000 0.686 199 A CB 1.216 20.255 19.000 0.066 0.000 1.282 199 A HN 2.575 nan 8.150 nan 0.000 0.404 200 A N 0.296 123.122 122.820 0.011 0.000 2.549 200 A HA 1.051 5.371 4.320 0.000 0.000 0.297 200 A C 0.245 177.826 177.584 -0.005 0.000 1.061 200 A CA 0.298 52.327 52.037 -0.013 0.000 0.690 200 A CB 1.122 20.097 19.000 -0.041 0.000 1.287 200 A HN 2.917 nan 8.150 nan 0.000 0.402 201 G N -0.127 108.667 108.800 -0.010 0.000 2.255 201 G HA2 0.463 4.423 3.960 0.000 0.000 0.216 201 G HA3 0.463 4.423 3.960 0.000 0.000 0.216 201 G C 0.292 175.188 174.900 -0.006 0.000 1.307 201 G CA 0.029 45.124 45.100 -0.008 0.000 1.162 201 G HN 1.934 nan 8.290 nan 0.000 0.494 202 G N 0.491 109.288 108.800 -0.005 0.000 3.161 202 G HA2 0.583 4.543 3.960 0.000 0.000 0.293 202 G HA3 0.583 4.543 3.960 0.000 0.000 0.293 202 G C -0.196 174.705 174.900 0.003 0.000 0.893 202 G CA 0.005 45.103 45.100 -0.003 0.000 1.756 202 G HN 0.700 nan 8.290 nan 0.000 0.549 203 I N 0.186 120.762 120.570 0.010 0.000 2.769 203 I HA 0.291 4.461 4.170 0.000 0.000 0.298 203 I C 0.034 176.171 176.117 0.033 0.000 1.128 203 I CA -1.000 60.312 61.300 0.019 0.000 1.031 203 I CB 2.537 40.552 38.000 0.024 0.000 1.235 203 I HN 0.243 nan 8.210 nan 0.000 0.423 204 S N 2.744 118.462 115.700 0.031 0.000 2.474 204 S HA 0.109 4.579 4.470 0.000 0.000 0.276 204 S C 0.990 175.627 174.600 0.062 0.000 1.227 204 S CA -0.032 58.194 58.200 0.043 0.000 1.050 204 S CB 0.234 63.447 63.200 0.023 0.000 0.939 204 S HN 0.695 nan 8.310 nan 0.000 0.490 205 H N 5.669 124.736 119.070 -0.005 0.000 2.352 205 H HA -0.082 4.474 4.556 0.000 0.000 0.299 205 H C 1.961 177.289 175.328 0.001 0.000 1.097 205 H CA 2.516 58.561 56.048 -0.006 0.000 1.311 205 H CB 0.169 29.923 29.762 -0.012 0.000 1.377 205 H HN 0.655 nan 8.280 nan 0.000 0.504 206 K N 0.777 121.132 120.400 -0.075 0.000 2.057 206 K HA -0.127 4.193 4.320 0.000 0.000 0.206 206 K C 1.976 178.525 176.600 -0.086 0.000 1.050 206 K CA 1.717 57.937 56.287 -0.111 0.000 0.935 206 K CB -0.500 31.986 32.500 -0.023 0.000 0.715 206 K HN 0.519 nan 8.250 nan 0.000 0.439 207 E N 0.697 120.874 120.200 -0.039 0.000 2.204 207 E HA -0.118 4.232 4.350 0.000 0.000 0.194 207 E C 1.974 178.563 176.600 -0.019 0.000 0.989 207 E CA 0.651 57.041 56.400 -0.017 0.000 0.824 207 E CB -0.157 29.543 29.700 0.001 0.000 0.756 207 E HN 0.155 nan 8.360 nan 0.000 0.477 208 L N 0.427 121.622 121.223 -0.047 0.000 2.023 208 L HA -0.092 4.248 4.340 0.000 0.000 0.205 208 L C 2.300 179.131 176.870 -0.065 0.000 1.073 208 L CA 1.300 56.116 54.840 -0.039 0.000 0.745 208 L CB -0.617 41.419 42.059 -0.037 0.000 0.900 208 L HN 0.001 nan 8.230 nan 0.000 0.435 209 V N -0.123 119.684 119.914 -0.179 0.000 2.469 209 V HA -0.268 3.852 4.120 0.000 0.000 0.251 209 V C 2.155 178.217 176.094 -0.053 0.000 1.064 209 V CA 2.304 64.507 62.300 -0.160 0.000 1.066 209 V CB -0.589 31.060 31.823 -0.290 0.000 0.667 209 V HN 0.582 nan 8.190 nan 0.000 0.461 210 D N 0.498 120.876 120.400 -0.037 0.000 2.084 210 D HA -0.096 4.544 4.640 0.000 0.000 0.196 210 D C 2.201 178.535 176.300 0.056 0.000 0.985 210 D CA 1.758 55.759 54.000 0.003 0.000 0.826 210 D CB -0.256 40.543 40.800 -0.001 0.000 0.978 210 D HN 0.555 nan 8.370 nan 0.000 0.456 211 A N 1.074 123.953 122.820 0.099 0.000 2.019 211 A HA -0.039 4.281 4.320 0.000 0.000 0.219 211 A C 2.267 180.063 177.584 0.352 0.000 1.164 211 A CA 1.936 54.112 52.037 0.232 0.000 0.644 211 A CB -0.453 18.674 19.000 0.211 0.000 0.805 211 A HN 0.244 nan 8.150 nan 0.000 0.449 212 A N -0.003 122.953 122.820 0.227 0.000 1.877 212 A HA -0.157 4.163 4.320 0.000 0.000 0.216 212 A C 2.231 179.986 177.584 0.285 0.000 1.186 212 A CA 1.566 53.773 52.037 0.284 0.000 0.620 212 A CB -0.454 18.584 19.000 0.064 0.000 0.822 212 A HN 0.526 nan 8.150 nan 0.000 0.443 213 R N -0.969 119.611 120.500 0.133 0.000 2.096 213 R HA -0.163 4.177 4.340 0.000 0.000 0.235 213 R C 2.531 178.858 176.300 0.045 0.000 1.127 213 R CA 1.689 57.837 56.100 0.080 0.000 0.968 213 R CB -0.275 30.041 30.300 0.026 0.000 0.861 213 R HN 0.753 nan 8.270 nan 0.000 0.440 214 Q N -0.613 119.185 119.800 -0.002 0.000 2.119 214 Q HA -0.165 4.175 4.340 0.000 0.000 0.201 214 Q C 0.930 176.720 176.000 -0.349 0.000 0.972 214 Q CA 1.631 57.312 55.803 -0.203 0.000 0.847 214 Q CB 0.215 28.757 28.738 -0.327 0.000 0.903 214 Q HN 0.555 nan 8.270 nan 0.000 0.433 215 H N -2.754 116.332 119.070 0.028 0.000 2.750 215 H HA 0.164 4.720 4.556 0.000 0.000 0.263 215 H C -0.532 174.613 175.328 -0.305 0.000 0.964 215 H CA 0.038 56.011 56.048 -0.124 0.000 1.205 215 H CB 0.620 30.289 29.762 -0.155 0.000 1.454 215 H HN 0.027 nan 8.280 nan 0.000 0.503 216 F N 1.483 121.493 119.950 0.100 0.000 2.389 216 F HA 0.239 4.766 4.527 -0.000 0.000 0.327 216 F C 0.913 176.724 175.800 0.019 0.000 1.204 216 F CA -0.478 57.556 58.000 0.057 0.000 1.209 216 F CB 0.909 39.943 39.000 0.057 0.000 1.460 216 F HN 0.108 nan 8.300 nan 0.000 0.537 217 S N -0.122 115.626 115.700 0.080 0.000 2.452 217 S HA 0.142 4.612 4.470 0.000 0.000 0.225 217 S C 1.573 176.183 174.600 0.017 0.000 1.057 217 S CA 0.290 58.511 58.200 0.036 0.000 0.949 217 S CB -0.695 62.499 63.200 -0.010 0.000 0.836 217 S HN 0.464 nan 8.310 nan 0.000 0.518 218 G N 3.226 112.033 108.800 0.011 0.000 2.349 218 G HA2 0.294 4.254 3.960 0.000 0.000 0.279 218 G HA3 0.294 4.254 3.960 0.000 0.000 0.279 218 G C -0.041 174.841 174.900 -0.030 0.000 0.739 218 G CA -0.069 45.030 45.100 -0.001 0.000 1.132 218 G HN 0.377 nan 8.290 nan 0.000 0.306 219 V N 2.629 122.480 119.914 -0.106 0.000 2.904 219 V HA 0.480 4.600 4.120 0.000 0.000 0.305 219 V C 0.833 176.733 176.094 -0.323 0.000 1.067 219 V CA -0.311 61.874 62.300 -0.192 0.000 1.044 219 V CB 1.658 33.334 31.823 -0.244 0.000 1.050 219 V HN 0.935 nan 8.190 nan 0.000 0.475 220 S N 1.342 116.877 115.700 -0.275 0.000 2.565 220 S HA 0.622 5.092 4.470 0.000 0.000 0.290 220 S C 0.031 174.422 174.600 -0.348 0.000 1.150 220 S CA -0.523 57.540 58.200 -0.228 0.000 1.058 220 S CB 1.237 64.405 63.200 -0.054 0.000 1.032 220 S HN 0.396 nan 8.310 nan 0.000 0.510 221 F N 0.987 120.951 119.950 0.023 0.000 2.315 221 F HA 0.149 4.676 4.527 0.000 0.000 0.284 221 F C 1.933 177.765 175.800 0.053 0.000 1.049 221 F CA 0.401 58.421 58.000 0.033 0.000 1.323 221 F CB -0.867 38.149 39.000 0.026 0.000 1.113 221 F HN 0.675 nan 8.300 nan 0.000 0.544 222 T N -1.391 113.314 114.554 0.253 0.000 2.788 222 T HA 0.039 4.389 4.350 0.000 0.000 0.287 222 T C 0.774 175.559 174.700 0.141 0.000 1.007 222 T CA -0.138 62.072 62.100 0.182 0.000 1.005 222 T CB 0.407 69.313 68.868 0.064 0.000 1.012 222 T HN 0.434 nan 8.240 nan 0.000 0.530 223 Y N -0.384 119.952 120.300 0.060 0.000 2.420 223 Y HA 0.325 4.875 4.550 0.000 0.000 0.292 223 Y C 2.234 178.160 175.900 0.044 0.000 1.119 223 Y CA 0.246 58.374 58.100 0.045 0.000 1.229 223 Y CB -0.389 38.095 38.460 0.039 0.000 1.026 223 Y HN 0.468 nan 8.280 nan 0.000 0.554 224 K N 0.827 120.761 120.400 -0.777 0.000 2.362 224 K HA -0.088 4.232 4.320 0.000 0.000 0.200 224 K C 1.323 177.806 176.600 -0.196 0.000 1.046 224 K CA 1.270 57.241 56.287 -0.527 0.000 0.952 224 K CB -0.069 32.078 32.500 -0.587 0.000 0.753 224 K HN 0.560 nan 8.250 nan 0.000 0.466 225 E N 0.482 120.612 120.200 -0.116 0.000 2.481 225 E HA -0.076 4.274 4.350 0.000 0.000 0.195 225 E C 0.030 176.623 176.600 -0.010 0.000 1.047 225 E CA 0.565 56.942 56.400 -0.038 0.000 0.867 225 E CB 0.267 29.968 29.700 0.002 0.000 0.858 225 E HN 0.245 nan 8.360 nan 0.000 0.513 226 D N 0.191 120.590 120.400 -0.002 0.000 2.501 226 D HA 0.153 4.793 4.640 0.000 0.000 0.226 226 D C -0.624 175.697 176.300 0.035 0.000 1.198 226 D CA 0.004 54.020 54.000 0.027 0.000 0.830 226 D CB 0.868 41.698 40.800 0.050 0.000 1.014 226 D HN 0.014 nan 8.370 nan 0.000 0.496 227 A N 0.727 123.553 122.820 0.011 0.000 2.258 227 A HA 0.500 4.820 4.320 0.000 0.000 0.316 227 A C -0.303 177.305 177.584 0.040 0.000 1.279 227 A CA -0.664 51.389 52.037 0.026 0.000 0.876 227 A CB 1.024 20.020 19.000 -0.008 0.000 1.170 227 A HN 0.103 nan 8.150 nan 0.000 0.520 228 V N 6.327 126.280 119.914 0.064 0.000 2.368 228 V HA 0.410 4.530 4.120 0.000 0.000 0.266 228 V C -1.807 174.349 176.094 0.102 0.000 1.045 228 V CA -1.835 60.516 62.300 0.086 0.000 0.899 228 V CB 0.850 32.728 31.823 0.092 0.000 1.006 228 V HN 0.853 nan 8.190 nan 0.000 0.470 229 P HA 0.176 nan 4.420 nan 0.000 0.263 229 P C -0.345 177.034 177.300 0.131 0.000 1.195 229 P CA 0.098 63.271 63.100 0.121 0.000 0.762 229 P CB 0.579 32.365 31.700 0.142 0.000 0.799 230 I N 3.675 124.300 120.570 0.092 0.000 2.416 230 I HA 0.140 4.310 4.170 0.000 0.000 0.288 230 I C 1.100 177.241 176.117 0.040 0.000 1.051 230 I CA -0.700 60.645 61.300 0.074 0.000 1.375 230 I CB 0.403 38.442 38.000 0.065 0.000 1.407 230 I HN 0.179 nan 8.210 nan 0.000 0.516 231 L N 7.975 129.195 121.223 -0.004 0.000 2.452 231 L HA 0.298 4.638 4.340 0.000 0.000 0.267 231 L C -1.693 175.148 176.870 -0.048 0.000 1.188 231 L CA -1.641 53.152 54.840 -0.078 0.000 0.821 231 L CB 0.159 42.079 42.059 -0.232 0.000 1.102 231 L HN 0.426 nan 8.230 nan 0.000 0.470 232 P HA 0.134 nan 4.420 nan 0.000 0.275 232 P C -0.599 176.680 177.300 -0.035 0.000 1.227 232 P CA -0.552 62.533 63.100 -0.025 0.000 0.781 232 P CB 0.607 32.297 31.700 -0.017 0.000 0.906 233 R N 1.314 121.811 120.500 -0.005 0.000 2.697 233 R HA 0.047 4.387 4.340 0.000 0.000 0.265 233 R C -0.327 175.973 176.300 -0.001 0.000 1.009 233 R CA 0.360 56.464 56.100 0.007 0.000 1.099 233 R CB -0.122 30.202 30.300 0.040 0.000 0.965 233 R HN 0.543 nan 8.270 nan 0.000 0.428 234 C N 3.931 123.229 119.300 -0.003 0.000 2.281 234 C HA 0.305 4.765 4.460 0.000 0.000 0.323 234 C C 0.798 175.897 174.990 0.182 0.000 1.270 234 C CA -0.742 58.281 59.018 0.008 0.000 1.559 234 C CB 0.559 28.168 27.740 -0.218 0.000 2.239 234 C HN 0.667 nan 8.230 nan 0.000 0.488 235 R N 2.845 123.464 120.500 0.198 0.000 2.442 235 R HA 0.267 4.607 4.340 0.000 0.000 0.291 235 R C -0.661 175.848 176.300 0.348 0.000 1.069 235 R CA -0.110 56.131 56.100 0.236 0.000 1.022 235 R CB 0.396 30.777 30.300 0.136 0.000 0.976 235 R HN 0.675 nan 8.270 nan 0.000 0.443 236 F N 2.844 122.917 119.950 0.206 0.000 2.375 236 F HA 0.293 4.820 4.527 -0.000 0.000 0.333 236 F C -0.650 175.160 175.800 0.016 0.000 1.104 236 F CA 0.308 58.362 58.000 0.089 0.000 1.149 236 F CB 1.577 40.617 39.000 0.067 0.000 1.190 236 F HN 0.421 nan 8.300 nan 0.000 0.533 237 T N 4.163 118.176 114.554 -0.901 0.000 2.949 237 T HA 0.387 4.737 4.350 0.000 0.000 0.300 237 T C -0.159 174.155 174.700 -0.643 0.000 0.988 237 T CA -0.555 61.239 62.100 -0.509 0.000 0.993 237 T CB 1.161 69.844 68.868 -0.309 0.000 0.984 237 T HN 0.936 nan 8.240 nan 0.000 0.442 238 G N 2.687 111.364 108.800 -0.204 0.000 2.335 238 G HA2 0.480 4.440 3.960 0.000 0.000 0.268 238 G HA3 0.480 4.440 3.960 0.000 0.000 0.268 238 G C 0.126 174.915 174.900 -0.186 0.000 1.228 238 G CA -0.020 45.075 45.100 -0.008 0.000 0.968 238 G HN 0.953 nan 8.290 nan 0.000 0.459 239 S N 1.237 116.823 115.700 -0.190 0.000 2.694 239 S HA 0.738 5.208 4.470 0.000 0.000 0.273 239 S C -1.048 173.479 174.600 -0.123 0.000 1.180 239 S CA -0.874 57.126 58.200 -0.333 0.000 0.864 239 S CB 1.841 64.866 63.200 -0.292 0.000 1.198 239 S HN 0.988 nan 8.310 nan 0.000 0.499 240 E N -0.259 119.856 120.200 -0.142 0.000 2.366 240 E HA 0.749 5.099 4.350 0.000 0.000 0.278 240 E C -1.566 174.986 176.600 -0.081 0.000 0.923 240 E CA -1.043 55.339 56.400 -0.029 0.000 0.761 240 E CB 1.961 31.727 29.700 0.110 0.000 1.231 240 E HN 0.802 nan 8.360 nan 0.000 0.443 241 I N 1.506 122.026 120.570 -0.082 0.000 2.466 241 I HA 0.478 4.648 4.170 0.000 0.000 0.289 241 I C -1.318 174.732 176.117 -0.112 0.000 1.026 241 I CA -0.893 60.322 61.300 -0.142 0.000 1.078 241 I CB 1.167 39.028 38.000 -0.232 0.000 1.249 241 I HN 0.561 nan 8.210 nan 0.000 0.429 242 R N 6.490 126.929 120.500 -0.101 0.000 2.320 242 R HA 0.610 4.950 4.340 0.000 0.000 0.319 242 R C -0.822 175.441 176.300 -0.061 0.000 0.969 242 R CA -0.622 55.446 56.100 -0.053 0.000 0.857 242 R CB 1.815 32.104 30.300 -0.018 0.000 1.160 242 R HN 0.661 nan 8.270 nan 0.000 0.491 243 A N 3.966 126.767 122.820 -0.030 0.000 2.341 243 A HA 0.316 4.636 4.320 0.000 0.000 0.326 243 A C -0.196 177.415 177.584 0.045 0.000 1.402 243 A CA -0.554 51.487 52.037 0.007 0.000 0.957 243 A CB 0.307 19.368 19.000 0.102 0.000 1.151 243 A HN 0.703 nan 8.150 nan 0.000 0.533 244 R N 2.088 122.606 120.500 0.029 0.000 2.346 244 R HA 0.467 4.807 4.340 0.000 0.000 0.311 244 R C -1.677 174.645 176.300 0.037 0.000 0.983 244 R CA -0.296 55.825 56.100 0.036 0.000 0.880 244 R CB 0.888 31.204 30.300 0.026 0.000 1.100 244 R HN 0.590 nan 8.270 nan 0.000 0.453 245 D N 2.915 123.341 120.400 0.044 0.000 2.328 245 D HA 0.123 4.763 4.640 0.000 0.000 0.243 245 D C -0.525 175.799 176.300 0.040 0.000 1.324 245 D CA -0.429 53.594 54.000 0.039 0.000 0.966 245 D CB 1.200 42.024 40.800 0.040 0.000 1.324 245 D HN 0.499 nan 8.370 nan 0.000 0.549 246 D N 1.962 122.382 120.400 0.035 0.000 2.378 246 D HA -0.041 4.599 4.640 0.000 0.000 0.222 246 D C 1.659 177.979 176.300 0.033 0.000 0.980 246 D CA 0.500 54.521 54.000 0.035 0.000 0.907 246 D CB 0.274 41.092 40.800 0.029 0.000 0.899 246 D HN 0.493 nan 8.370 nan 0.000 0.527 247 A N 0.063 122.902 122.820 0.030 0.000 2.167 247 A HA 0.065 4.385 4.320 0.000 0.000 0.214 247 A C 1.146 178.749 177.584 0.030 0.000 1.151 247 A CA 0.030 52.083 52.037 0.027 0.000 0.735 247 A CB -0.100 18.913 19.000 0.022 0.000 0.802 247 A HN 0.157 nan 8.150 nan 0.000 0.467 248 L N 0.765 122.011 121.223 0.038 0.000 2.371 248 L HA 0.174 4.514 4.340 0.000 0.000 0.272 248 L C -0.859 176.039 176.870 0.047 0.000 1.124 248 L CA -1.692 53.174 54.840 0.043 0.000 0.816 248 L CB 0.942 43.034 42.059 0.054 0.000 1.129 248 L HN 0.146 nan 8.230 nan 0.000 0.448 249 P HA -0.104 nan 4.420 nan 0.000 0.215 249 P C 0.256 177.582 177.300 0.043 0.000 1.157 249 P CA 1.248 64.369 63.100 0.034 0.000 0.863 249 P CB 0.149 31.858 31.700 0.015 0.000 0.787 250 V N -4.240 115.703 119.914 0.049 0.000 3.158 250 V HA 0.909 5.029 4.120 0.000 0.000 0.315 250 V C -0.651 175.521 176.094 0.130 0.000 1.148 250 V CA -1.352 60.984 62.300 0.061 0.000 1.042 250 V CB 1.238 33.033 31.823 -0.048 0.000 1.101 250 V HN 0.177 nan 8.190 nan 0.000 0.448 251 A N 0.134 123.033 122.820 0.132 0.000 2.355 251 A HA 0.811 5.131 4.320 0.000 0.000 0.324 251 A C -0.655 177.004 177.584 0.126 0.000 1.117 251 A CA -0.673 51.462 52.037 0.165 0.000 0.785 251 A CB 0.995 20.076 19.000 0.135 0.000 1.254 251 A HN 1.032 nan 8.150 nan 0.000 0.453 252 H N 0.367 119.460 119.070 0.039 0.000 2.495 252 H HA 0.606 5.162 4.556 0.000 0.000 0.348 252 H C -1.247 174.005 175.328 -0.126 0.000 1.113 252 H CA -0.483 55.567 56.048 0.004 0.000 1.195 252 H CB 2.018 31.870 29.762 0.150 0.000 1.521 252 H HN 0.394 nan 8.280 nan 0.000 0.509 253 V N 1.636 121.360 119.914 -0.316 0.000 2.760 253 V HA 0.601 4.721 4.120 0.000 0.000 0.309 253 V C -0.652 175.204 176.094 -0.395 0.000 1.077 253 V CA -0.777 61.240 62.300 -0.471 0.000 0.910 253 V CB 1.835 33.096 31.823 -0.936 0.000 1.008 253 V HN 0.918 nan 8.190 nan 0.000 0.424 254 A N 4.322 126.992 122.820 -0.252 0.000 2.381 254 A HA 0.915 5.235 4.320 0.000 0.000 0.299 254 A C -1.663 175.756 177.584 -0.275 0.000 1.049 254 A CA -0.430 51.470 52.037 -0.228 0.000 0.715 254 A CB 1.545 20.354 19.000 -0.319 0.000 1.222 254 A HN 0.834 nan 8.150 nan 0.000 0.428 255 L N 2.026 122.953 121.223 -0.493 0.000 2.386 255 L HA 0.953 5.293 4.340 0.000 0.000 0.271 255 L C -0.178 176.479 176.870 -0.356 0.000 0.993 255 L CA 0.202 54.755 54.840 -0.479 0.000 0.819 255 L CB 1.886 43.477 42.059 -0.780 0.000 1.294 255 L HN 1.344 nan 8.230 nan 0.000 0.414 256 A N 3.417 126.245 122.820 0.013 0.000 2.612 256 A HA 0.805 5.125 4.320 0.000 0.000 0.293 256 A C -1.419 176.342 177.584 0.296 0.000 1.075 256 A CA -0.147 52.012 52.037 0.203 0.000 0.680 256 A CB 1.506 20.664 19.000 0.262 0.000 1.279 256 A HN 1.104 nan 8.150 nan 0.000 0.411 257 V N -1.445 118.588 119.914 0.197 0.000 3.103 257 V HA 0.735 4.855 4.120 0.000 0.000 0.318 257 V C 0.160 176.042 176.094 -0.355 0.000 1.114 257 V CA -0.818 61.445 62.300 -0.062 0.000 1.020 257 V CB 1.477 33.260 31.823 -0.067 0.000 1.085 257 V HN 1.024 nan 8.190 nan 0.000 0.446 258 E N 0.686 120.309 120.200 -0.961 0.000 2.384 258 E HA 0.457 4.807 4.350 0.000 0.000 0.266 258 E C 0.223 176.729 176.600 -0.156 0.000 1.012 258 E CA 0.241 56.224 56.400 -0.694 0.000 0.901 258 E CB 0.993 30.215 29.700 -0.796 0.000 0.967 258 E HN 1.099 nan 8.360 nan 0.000 0.435 259 G N 3.612 112.395 108.800 -0.030 0.000 2.462 259 G HA2 0.266 4.226 3.960 0.000 0.000 0.319 259 G HA3 0.266 4.226 3.960 0.000 0.000 0.319 259 G C -1.767 173.107 174.900 -0.043 0.000 1.171 259 G CA -1.034 44.009 45.100 -0.096 0.000 0.920 259 G HN 0.458 nan 8.290 nan 0.000 0.499 260 P HA 0.096 nan 4.420 nan 0.000 0.215 260 P C 0.826 178.138 177.300 0.020 0.000 1.157 260 P CA 1.588 64.692 63.100 0.006 0.000 0.859 260 P CB 0.240 31.893 31.700 -0.078 0.000 0.786 261 G N -1.667 107.094 108.800 -0.065 0.000 2.697 261 G HA2 -0.070 3.890 3.960 0.000 0.000 0.684 261 G HA3 -0.070 3.890 3.960 0.000 0.000 0.684 261 G C -0.080 174.829 174.900 0.015 0.000 1.274 261 G CA -0.430 44.641 45.100 -0.048 0.000 0.806 261 G HN 0.006 nan 8.290 nan 0.000 0.644 262 W N 0.977 122.354 121.300 0.129 0.000 2.323 262 W HA -0.225 4.435 4.660 -0.000 0.000 0.348 262 W C 2.991 179.693 176.519 0.305 0.000 1.442 262 W CA 3.236 60.677 57.345 0.161 0.000 1.295 262 W CB -0.827 28.633 29.460 -0.001 0.000 1.065 262 W HN 1.322 nan 8.180 nan 0.000 0.478 263 A N -0.553 122.587 122.820 0.534 0.000 2.093 263 A HA -0.215 4.105 4.320 0.000 0.000 0.222 263 A C 0.944 178.701 177.584 0.289 0.000 1.162 263 A CA 1.682 53.969 52.037 0.418 0.000 0.655 263 A CB -0.866 18.306 19.000 0.286 0.000 0.805 263 A HN 0.263 nan 8.150 nan 0.000 0.461 264 D N -0.753 119.789 120.400 0.236 0.000 2.371 264 D HA 0.207 4.847 4.640 0.000 0.000 0.256 264 D C -1.595 174.795 176.300 0.150 0.000 1.193 264 D CA -1.763 52.331 54.000 0.156 0.000 0.881 264 D CB 1.125 41.989 40.800 0.107 0.000 1.143 264 D HN 0.034 nan 8.370 nan 0.000 0.473 265 P HA -0.109 nan 4.420 nan 0.000 0.218 265 P C 0.714 178.070 177.300 0.093 0.000 1.148 265 P CA 0.672 63.846 63.100 0.124 0.000 0.822 265 P CB 0.360 32.116 31.700 0.094 0.000 0.784 266 D N -1.072 119.360 120.400 0.054 0.000 2.228 266 D HA -0.168 4.472 4.640 0.000 0.000 0.203 266 D C 1.605 177.854 176.300 -0.086 0.000 0.988 266 D CA 0.808 54.805 54.000 -0.005 0.000 0.864 266 D CB -0.750 40.052 40.800 0.003 0.000 0.928 266 D HN 0.175 nan 8.370 nan 0.000 0.469 267 N N 0.245 118.906 118.700 -0.064 0.000 2.272 267 N HA -0.116 4.624 4.740 0.000 0.000 0.185 267 N C 1.896 177.407 175.510 0.001 0.000 1.014 267 N CA 0.408 53.398 53.050 -0.100 0.000 0.870 267 N CB -0.032 38.474 38.487 0.032 0.000 0.975 267 N HN 0.148 nan 8.380 nan 0.000 0.433 268 V N 0.644 120.606 119.914 0.079 0.000 2.427 268 V HA -0.142 3.978 4.120 0.000 0.000 0.248 268 V C 2.389 178.523 176.094 0.067 0.000 1.051 268 V CA 1.044 63.398 62.300 0.091 0.000 1.048 268 V CB -0.337 31.560 31.823 0.123 0.000 0.666 268 V HN 0.058 nan 8.190 nan 0.000 0.456 269 V N -0.302 119.623 119.914 0.019 0.000 2.379 269 V HA -0.176 3.944 4.120 0.000 0.000 0.245 269 V C 2.292 178.367 176.094 -0.031 0.000 1.044 269 V CA 1.527 63.828 62.300 0.003 0.000 1.036 269 V CB -0.549 31.266 31.823 -0.014 0.000 0.664 269 V HN 0.420 nan 8.190 nan 0.000 0.453 270 L N -0.662 120.474 121.223 -0.144 0.000 2.079 270 L HA -0.186 4.154 4.340 0.000 0.000 0.210 270 L C 2.681 179.566 176.870 0.026 0.000 1.081 270 L CA 1.475 56.201 54.840 -0.190 0.000 0.752 270 L CB -0.878 40.907 42.059 -0.457 0.000 0.896 270 L HN 0.427 nan 8.230 nan 0.000 0.433 271 H N -0.887 118.228 119.070 0.075 0.000 2.462 271 H HA -0.049 4.507 4.556 0.000 0.000 0.292 271 H C 2.330 177.719 175.328 0.101 0.000 1.049 271 H CA 1.175 57.277 56.048 0.090 0.000 1.334 271 H CB 0.137 29.900 29.762 0.002 0.000 1.404 271 H HN 0.157 nan 8.280 nan 0.000 0.544 272 V N 0.805 120.829 119.914 0.184 0.000 2.323 272 V HA -0.165 3.955 4.120 0.000 0.000 0.244 272 V C 2.795 178.983 176.094 0.156 0.000 1.041 272 V CA 1.320 63.710 62.300 0.149 0.000 1.025 272 V CB -0.945 30.940 31.823 0.102 0.000 0.656 272 V HN 0.418 nan 8.190 nan 0.000 0.451 273 A N 0.377 123.285 122.820 0.147 0.000 1.873 273 A HA -0.328 3.992 4.320 0.000 0.000 0.218 273 A C 2.052 179.774 177.584 0.230 0.000 1.193 273 A CA 2.529 54.668 52.037 0.172 0.000 0.629 273 A CB -1.048 18.051 19.000 0.165 0.000 0.826 273 A HN 0.669 nan 8.150 nan 0.000 0.447 274 N N -0.306 118.561 118.700 0.277 0.000 2.272 274 N HA -0.096 4.644 4.740 0.000 0.000 0.185 274 N C 1.839 177.482 175.510 0.223 0.000 1.014 274 N CA 0.775 53.974 53.050 0.248 0.000 0.870 274 N CB -0.187 38.441 38.487 0.235 0.000 0.975 274 N HN 0.546 nan 8.380 nan 0.000 0.433 275 A N 1.075 124.028 122.820 0.221 0.000 1.969 275 A HA -0.067 4.253 4.320 0.000 0.000 0.218 275 A C 2.047 179.693 177.584 0.103 0.000 1.169 275 A CA 0.752 52.910 52.037 0.202 0.000 0.635 275 A CB -0.376 18.782 19.000 0.262 0.000 0.810 275 A HN 0.181 nan 8.150 nan 0.000 0.445 276 I N -0.338 120.304 120.570 0.120 0.000 2.142 276 I HA -0.255 3.915 4.170 0.000 0.000 0.240 276 I C 2.254 178.426 176.117 0.091 0.000 1.078 276 I CA 1.476 62.830 61.300 0.089 0.000 1.343 276 I CB -0.387 37.671 38.000 0.096 0.000 1.046 276 I HN 0.260 nan 8.210 nan 0.000 0.405 277 I N 0.265 120.915 120.570 0.133 0.000 2.394 277 I HA -0.110 4.060 4.170 0.000 0.000 0.251 277 I C 1.791 178.050 176.117 0.237 0.000 1.136 277 I CA 0.855 62.244 61.300 0.149 0.000 1.425 277 I CB -0.941 37.150 38.000 0.152 0.000 1.079 277 I HN 0.504 nan 8.210 nan 0.000 0.425 278 G N 1.835 110.748 108.800 0.189 0.000 2.596 278 G HA2 -0.326 3.634 3.960 0.000 0.000 0.295 278 G HA3 -0.326 3.634 3.960 0.000 0.000 0.295 278 G C 0.173 175.195 174.900 0.203 0.000 1.240 278 G CA 0.688 45.878 45.100 0.150 0.000 0.985 278 G HN 0.618 nan 8.290 nan 0.000 0.555 279 R N -2.329 118.156 120.500 -0.025 0.000 2.762 279 R HA 0.773 5.113 4.340 0.000 0.000 0.271 279 R C -1.038 174.815 176.300 -0.745 0.000 1.038 279 R CA -0.772 55.023 56.100 -0.508 0.000 0.906 279 R CB 1.340 31.569 30.300 -0.119 0.000 1.259 279 R HN 1.769 nan 8.270 nan 0.000 0.457 280 Y N 0.291 119.822 120.300 -1.282 0.000 2.687 280 Y HA 0.413 4.963 4.550 -0.000 0.000 0.338 280 Y C -2.470 172.733 175.900 -1.161 0.000 1.189 280 Y CA -0.475 56.711 58.100 -1.523 0.000 1.097 280 Y CB 2.069 39.867 38.460 -1.104 0.000 1.342 280 Y HN 1.089 nan 8.280 nan 0.000 0.461 281 D N 1.406 120.322 120.400 -2.474 0.000 2.663 281 D HA 0.291 4.931 4.640 0.000 0.000 0.233 281 D C -0.815 174.689 176.300 -1.326 0.000 1.240 281 D CA -0.790 52.434 54.000 -1.294 0.000 0.774 281 D CB 1.346 41.875 40.800 -0.453 0.000 1.443 281 D HN 0.606 nan 8.370 nan 0.000 0.441 282 R N -0.123 120.035 120.500 -0.570 0.000 2.455 282 R HA 0.018 4.358 4.340 0.000 0.000 0.211 282 R C 0.636 176.888 176.300 -0.080 0.000 1.143 282 R CA 1.476 57.446 56.100 -0.217 0.000 1.110 282 R CB -0.585 29.701 30.300 -0.024 0.000 0.819 282 R HN 0.626 nan 8.270 nan 0.000 0.485 283 T N -3.972 110.558 114.554 -0.039 0.000 3.231 283 T HA 0.180 4.530 4.350 0.000 0.000 0.292 283 T C -0.108 174.712 174.700 0.199 0.000 1.001 283 T CA -0.548 61.605 62.100 0.087 0.000 0.920 283 T CB 0.067 68.976 68.868 0.068 0.000 1.140 283 T HN -0.144 nan 8.240 nan 0.000 0.525 284 F N 2.922 122.774 119.950 -0.162 0.000 2.464 284 F HA 0.561 5.088 4.527 0.000 0.000 0.353 284 F C 1.802 177.611 175.800 0.015 0.000 1.191 284 F CA -1.457 56.500 58.000 -0.072 0.000 1.147 284 F CB 0.232 39.195 39.000 -0.062 0.000 1.294 284 F HN 0.265 nan 8.300 nan 0.000 0.583 285 G N 2.530 111.399 108.800 0.116 0.000 2.545 285 G HA2 -0.336 3.624 3.960 0.000 0.000 0.222 285 G HA3 -0.336 3.624 3.960 0.000 0.000 0.222 285 G C 1.935 176.912 174.900 0.129 0.000 1.126 285 G CA 0.988 46.145 45.100 0.096 0.000 0.754 285 G HN 0.814 nan 8.290 nan 0.000 0.583 286 G N 0.675 109.565 108.800 0.151 0.000 2.503 286 G HA2 0.143 4.103 3.960 0.000 0.000 0.221 286 G HA3 0.143 4.103 3.960 0.000 0.000 0.221 286 G C 1.554 176.560 174.900 0.176 0.000 1.131 286 G CA 1.512 46.712 45.100 0.168 0.000 0.756 286 G HN 1.542 nan 8.290 nan 0.000 0.572 287 G N 0.800 109.718 108.800 0.196 0.000 2.634 287 G HA2 -0.429 3.531 3.960 0.000 0.000 0.309 287 G HA3 -0.429 3.531 3.960 0.000 0.000 0.309 287 G C 1.140 176.030 174.900 -0.016 0.000 1.265 287 G CA 1.440 46.609 45.100 0.114 0.000 0.998 287 G HN 1.122 nan 8.290 nan 0.000 0.551 288 K N 0.450 120.744 120.400 -0.177 0.000 2.574 288 K HA 0.051 4.371 4.320 0.000 0.000 0.193 288 K C 1.491 177.838 176.600 -0.421 0.000 1.035 288 K CA 1.981 58.071 56.287 -0.327 0.000 0.982 288 K CB -0.180 32.080 32.500 -0.401 0.000 0.795 288 K HN 0.731 nan 8.250 nan 0.000 0.491 289 H N 0.174 119.248 119.070 0.007 0.000 2.755 289 H HA 0.281 4.837 4.556 0.000 0.000 0.273 289 H C -0.086 175.254 175.328 0.021 0.000 1.055 289 H CA -0.676 55.376 56.048 0.008 0.000 1.191 289 H CB 0.382 30.151 29.762 0.012 0.000 1.536 289 H HN -0.028 nan 8.280 nan 0.000 0.529 290 L N 0.925 122.212 121.223 0.106 0.000 2.573 290 L HA -0.114 4.226 4.340 0.000 0.000 0.290 290 L C 1.181 178.092 176.870 0.069 0.000 1.247 290 L CA 0.083 54.987 54.840 0.106 0.000 0.876 290 L CB 0.651 42.783 42.059 0.121 0.000 1.123 290 L HN 0.300 nan 8.230 nan 0.000 0.505 291 S N 0.527 116.266 115.700 0.065 0.000 2.402 291 S HA -0.119 4.351 4.470 0.000 0.000 0.229 291 S C 1.010 175.630 174.600 0.033 0.000 1.021 291 S CA 0.699 58.925 58.200 0.042 0.000 0.974 291 S CB -0.027 63.193 63.200 0.033 0.000 0.800 291 S HN 0.721 nan 8.310 nan 0.000 0.484 292 S N 1.699 117.427 115.700 0.046 0.000 2.466 292 S HA 0.138 4.608 4.470 0.000 0.000 0.286 292 S C 1.205 175.818 174.600 0.022 0.000 1.221 292 S CA -0.510 57.724 58.200 0.056 0.000 1.091 292 S CB 0.213 63.488 63.200 0.126 0.000 0.956 292 S HN 0.308 nan 8.310 nan 0.000 0.501 293 R N 2.830 123.326 120.500 -0.006 0.000 2.096 293 R HA -0.162 4.178 4.340 0.000 0.000 0.240 293 R C 2.087 178.333 176.300 -0.089 0.000 1.139 293 R CA 1.779 57.851 56.100 -0.045 0.000 0.952 293 R CB -0.595 29.675 30.300 -0.050 0.000 0.854 293 R HN 0.671 nan 8.270 nan 0.000 0.436 294 L N 0.825 121.975 121.223 -0.122 0.000 2.079 294 L HA -0.135 4.205 4.340 0.000 0.000 0.210 294 L C 2.260 179.036 176.870 -0.157 0.000 1.081 294 L CA 1.991 56.675 54.840 -0.260 0.000 0.752 294 L CB -0.618 41.115 42.059 -0.542 0.000 0.896 294 L HN 0.163 nan 8.230 nan 0.000 0.433 295 A N -0.464 122.385 122.820 0.048 0.000 1.877 295 A HA -0.094 4.226 4.320 0.000 0.000 0.216 295 A C 2.482 179.888 177.584 -0.296 0.000 1.186 295 A CA 1.870 53.869 52.037 -0.063 0.000 0.620 295 A CB -1.236 17.773 19.000 0.015 0.000 0.822 295 A HN 0.586 nan 8.150 nan 0.000 0.443 296 A N -0.072 122.648 122.820 -0.166 0.000 1.873 296 A HA -0.139 4.181 4.320 0.000 0.000 0.218 296 A C 2.193 179.645 177.584 -0.219 0.000 1.193 296 A CA 1.698 53.628 52.037 -0.179 0.000 0.629 296 A CB -0.784 18.149 19.000 -0.112 0.000 0.826 296 A HN 0.487 nan 8.150 nan 0.000 0.447 297 L N -0.866 120.254 121.223 -0.170 0.000 2.079 297 L HA -0.233 4.107 4.340 0.000 0.000 0.210 297 L C 3.119 179.899 176.870 -0.150 0.000 1.081 297 L CA 1.071 55.850 54.840 -0.101 0.000 0.752 297 L CB -0.623 41.412 42.059 -0.039 0.000 0.896 297 L HN 0.474 nan 8.230 nan 0.000 0.433 298 A N -0.251 122.414 122.820 -0.259 0.000 1.883 298 A HA -0.169 4.151 4.320 0.000 0.000 0.217 298 A C 2.333 179.727 177.584 -0.316 0.000 1.186 298 A CA 2.027 53.881 52.037 -0.306 0.000 0.624 298 A CB -0.849 17.892 19.000 -0.432 0.000 0.822 298 A HN 0.200 nan 8.150 nan 0.000 0.444 299 V N -0.076 119.594 119.914 -0.405 0.000 2.270 299 V HA -0.268 3.852 4.120 0.000 0.000 0.245 299 V C 2.543 178.492 176.094 -0.241 0.000 1.043 299 V CA 2.317 64.449 62.300 -0.280 0.000 1.014 299 V CB -0.794 30.876 31.823 -0.255 0.000 0.645 299 V HN 0.789 nan 8.190 nan 0.000 0.447 300 E N -0.308 119.703 120.200 -0.315 0.000 2.023 300 E HA -0.260 4.090 4.350 0.000 0.000 0.196 300 E C 2.000 178.313 176.600 -0.479 0.000 1.003 300 E CA 1.729 57.868 56.400 -0.434 0.000 0.809 300 E CB -0.115 29.224 29.700 -0.602 0.000 0.755 300 E HN 0.720 nan 8.360 nan 0.000 0.449 301 H N 0.014 118.999 119.070 -0.143 0.000 2.539 301 H HA 0.166 4.722 4.556 0.000 0.000 0.269 301 H C 0.078 175.325 175.328 -0.136 0.000 0.980 301 H CA 0.513 56.482 56.048 -0.133 0.000 1.152 301 H CB 0.318 29.996 29.762 -0.140 0.000 1.407 301 H HN 0.166 nan 8.280 nan 0.000 0.564 302 K N 0.834 121.185 120.400 -0.082 0.000 3.148 302 K HA -0.180 4.140 4.320 0.000 0.000 0.267 302 K C 0.842 177.378 176.600 -0.106 0.000 0.996 302 K CA 0.006 56.235 56.287 -0.098 0.000 0.737 302 K CB -1.596 30.853 32.500 -0.085 0.000 1.308 302 K HN 0.288 nan 8.250 nan 0.000 0.470 303 L N -1.094 120.057 121.223 -0.120 0.000 2.156 303 L HA -0.093 4.247 4.340 0.000 0.000 0.208 303 L C 1.474 178.235 176.870 -0.181 0.000 1.095 303 L CA 1.220 55.962 54.840 -0.164 0.000 0.770 303 L CB -0.219 41.710 42.059 -0.217 0.000 0.914 303 L HN 0.689 nan 8.230 nan 0.000 0.439 304 C N -5.155 114.067 119.300 -0.131 0.000 3.320 304 C HA 0.338 4.798 4.460 0.000 0.000 0.335 304 C C 1.384 176.351 174.990 -0.038 0.000 1.430 304 C CA -0.938 58.045 59.018 -0.058 0.000 1.271 304 C CB 1.232 28.973 27.740 0.002 0.000 1.609 304 C HN 0.151 nan 8.230 nan 0.000 0.457 305 H N 0.693 119.800 119.070 0.062 0.000 2.547 305 H HA 0.254 4.810 4.556 -0.000 0.000 0.272 305 H C 0.832 176.161 175.328 0.003 0.000 0.971 305 H CA 1.664 57.734 56.048 0.037 0.000 1.245 305 H CB 0.570 30.337 29.762 0.008 0.000 1.440 305 H HN 0.956 nan 8.280 nan 0.000 0.540 306 S N -0.245 115.553 115.700 0.162 0.000 2.622 306 S HA 0.397 4.867 4.470 0.000 0.000 0.275 306 S C -1.414 173.301 174.600 0.192 0.000 1.112 306 S CA -1.076 57.157 58.200 0.055 0.000 0.837 306 S CB 1.495 64.686 63.200 -0.015 0.000 1.082 306 S HN 0.207 nan 8.310 nan 0.000 0.456 307 F N -0.420 119.579 119.950 0.083 0.000 2.654 307 F HA 0.871 5.398 4.527 0.000 0.000 0.308 307 F C -1.628 174.268 175.800 0.159 0.000 1.108 307 F CA -0.727 57.345 58.000 0.120 0.000 0.957 307 F CB 1.296 40.333 39.000 0.061 0.000 1.309 307 F HN 1.006 nan 8.300 nan 0.000 0.446 308 Q N 0.994 121.131 119.800 0.561 0.000 2.353 308 Q HA 0.616 4.956 4.340 0.000 0.000 0.275 308 Q C -1.518 174.821 176.000 0.565 0.000 1.029 308 Q CA -0.949 55.120 55.803 0.443 0.000 0.848 308 Q CB 2.292 31.272 28.738 0.403 0.000 1.390 308 Q HN 0.926 nan 8.270 nan 0.000 0.401 309 T N -0.577 114.228 114.554 0.420 0.000 2.927 309 T HA 0.849 5.199 4.350 0.000 0.000 0.281 309 T C -0.324 174.539 174.700 0.271 0.000 0.998 309 T CA -0.555 61.684 62.100 0.232 0.000 1.019 309 T CB 0.623 69.586 68.868 0.159 0.000 1.061 309 T HN 0.679 nan 8.240 nan 0.000 0.518 310 F N -1.016 119.000 119.950 0.109 0.000 2.678 310 F HA 0.698 5.225 4.527 -0.000 0.000 0.308 310 F C -1.064 174.730 175.800 -0.011 0.000 1.118 310 F CA -1.257 56.804 58.000 0.102 0.000 0.959 310 F CB 1.482 40.589 39.000 0.179 0.000 1.305 310 F HN 0.588 nan 8.300 nan 0.000 0.443 311 N N 1.281 120.171 118.700 0.316 0.000 2.765 311 N HA 0.223 4.963 4.740 0.000 0.000 0.277 311 N C -1.460 174.131 175.510 0.135 0.000 1.750 311 N CA -0.168 52.998 53.050 0.194 0.000 0.827 311 N CB 0.932 39.388 38.487 -0.052 0.000 1.200 311 N HN 0.728 nan 8.380 nan 0.000 0.494 312 T N 1.168 115.832 114.554 0.183 0.000 2.817 312 T HA 0.196 4.546 4.350 0.000 0.000 0.295 312 T C 0.084 174.563 174.700 -0.368 0.000 0.958 312 T CA 0.349 62.402 62.100 -0.078 0.000 1.157 312 T CB 0.316 69.154 68.868 -0.051 0.000 0.898 312 T HN 0.262 nan 8.240 nan 0.000 0.536 313 S N 2.472 117.747 115.700 -0.709 0.000 2.722 313 S HA 0.774 5.244 4.470 0.000 0.000 0.292 313 S C -0.928 172.957 174.600 -1.192 0.000 1.135 313 S CA -0.668 56.852 58.200 -1.134 0.000 1.003 313 S CB 0.902 62.863 63.200 -2.065 0.000 1.067 313 S HN 0.688 nan 8.310 nan 0.000 0.546 314 Y N -0.917 118.986 120.300 -0.663 0.000 2.840 314 Y HA 0.189 4.739 4.550 0.000 0.000 0.324 314 Y C 1.699 177.635 175.900 0.060 0.000 1.378 314 Y CA -0.983 57.061 58.100 -0.093 0.000 1.077 314 Y CB 0.865 39.329 38.460 0.007 0.000 1.361 314 Y HN 0.715 nan 8.280 nan 0.000 0.459 315 S N 0.024 116.022 115.700 0.497 0.000 2.351 315 S HA -0.214 4.256 4.470 0.000 0.000 0.220 315 S C 0.789 175.536 174.600 0.246 0.000 1.035 315 S CA 2.124 60.560 58.200 0.394 0.000 1.031 315 S CB -0.371 62.983 63.200 0.257 0.000 0.928 315 S HN 0.817 nan 8.310 nan 0.000 0.433 316 D N -0.329 120.174 120.400 0.170 0.000 2.469 316 D HA 0.325 4.965 4.640 0.000 0.000 0.215 316 D C 0.511 176.887 176.300 0.126 0.000 1.154 316 D CA 0.195 54.272 54.000 0.127 0.000 0.832 316 D CB 0.396 41.250 40.800 0.090 0.000 1.008 316 D HN 0.458 nan 8.370 nan 0.000 0.506 317 T N -2.089 112.555 114.554 0.150 0.000 2.653 317 T HA 0.626 4.976 4.350 0.000 0.000 0.306 317 T C -1.345 173.483 174.700 0.213 0.000 1.426 317 T CA -0.007 62.208 62.100 0.192 0.000 1.008 317 T CB 1.347 70.368 68.868 0.254 0.000 1.692 317 T HN 0.323 nan 8.240 nan 0.000 0.483 318 G N 0.059 109.032 108.800 0.288 0.000 2.451 318 G HA2 0.553 4.513 3.960 0.000 0.000 0.292 318 G HA3 0.553 4.513 3.960 0.000 0.000 0.292 318 G C -2.321 172.752 174.900 0.288 0.000 1.427 318 G CA -0.715 44.506 45.100 0.202 0.000 0.792 318 G HN 0.788 nan 8.290 nan 0.000 0.498 319 L N 0.736 122.105 121.223 0.244 0.000 2.343 319 L HA 0.521 4.861 4.340 0.000 0.000 0.278 319 L C -1.268 175.834 176.870 0.387 0.000 0.996 319 L CA -0.648 54.383 54.840 0.317 0.000 0.831 319 L CB 1.860 44.125 42.059 0.343 0.000 1.232 319 L HN 0.507 nan 8.230 nan 0.000 0.413 320 F N 3.272 123.271 119.950 0.082 0.000 2.388 320 F HA 0.786 5.313 4.527 0.000 0.000 0.358 320 F C 0.339 176.089 175.800 -0.082 0.000 1.122 320 F CA -0.037 57.933 58.000 -0.049 0.000 1.056 320 F CB 1.279 40.166 39.000 -0.189 0.000 1.155 320 F HN 0.444 nan 8.300 nan 0.000 0.461 321 G N 4.416 112.622 108.800 -0.989 0.000 2.510 321 G HA2 0.498 4.458 3.960 0.000 0.000 0.277 321 G HA3 0.498 4.458 3.960 0.000 0.000 0.277 321 G C -1.861 172.286 174.900 -1.255 0.000 1.223 321 G CA -0.328 44.283 45.100 -0.815 0.000 0.887 321 G HN 0.782 nan 8.290 nan 0.000 0.485 322 F N -1.037 118.498 119.950 -0.692 0.000 2.662 322 F HA 0.848 5.375 4.527 0.000 0.000 0.312 322 F C -1.039 174.875 175.800 0.190 0.000 1.113 322 F CA -1.335 56.508 58.000 -0.261 0.000 0.951 322 F CB 1.853 40.698 39.000 -0.257 0.000 1.344 322 F HN 0.773 nan 8.300 nan 0.000 0.462 323 H N 1.604 121.011 119.070 0.561 0.000 2.806 323 H HA 0.665 5.221 4.556 0.000 0.000 0.367 323 H C -2.224 173.355 175.328 0.418 0.000 1.136 323 H CA -0.871 55.377 56.048 0.333 0.000 1.178 323 H CB 2.453 32.403 29.762 0.314 0.000 1.718 323 H HN 0.824 nan 8.280 nan 0.000 0.540 324 F N 1.864 121.590 119.950 -0.372 0.000 2.626 324 F HA 0.627 5.154 4.527 0.000 0.000 0.311 324 F C -2.071 173.448 175.800 -0.467 0.000 1.088 324 F CA -1.036 56.771 58.000 -0.322 0.000 0.949 324 F CB 0.881 39.852 39.000 -0.047 0.000 1.322 324 F HN 0.141 nan 8.300 nan 0.000 0.461 325 V N 1.952 121.861 119.914 -0.008 0.000 2.487 325 V HA 0.928 5.048 4.120 0.000 0.000 0.298 325 V C -0.258 175.955 176.094 0.198 0.000 1.028 325 V CA -0.278 61.934 62.300 -0.146 0.000 0.860 325 V CB 0.670 32.289 31.823 -0.340 0.000 0.991 325 V HN 1.307 nan 8.190 nan 0.000 0.427 326 A N 3.256 126.223 122.820 0.245 0.000 2.594 326 A HA 0.739 5.059 4.320 0.000 0.000 0.291 326 A C -1.041 176.687 177.584 0.241 0.000 1.105 326 A CA -0.798 51.401 52.037 0.269 0.000 0.694 326 A CB 1.275 20.370 19.000 0.159 0.000 1.291 326 A HN 0.696 nan 8.150 nan 0.000 0.410 327 D N 1.867 122.389 120.400 0.205 0.000 2.362 327 D HA 0.210 4.850 4.640 0.000 0.000 0.242 327 D C -1.355 175.009 176.300 0.106 0.000 1.132 327 D CA -0.849 53.250 54.000 0.164 0.000 0.907 327 D CB 0.844 41.718 40.800 0.123 0.000 1.195 327 D HN 0.277 nan 8.370 nan 0.000 0.429 328 P HA -0.148 nan 4.420 nan 0.000 0.218 328 P C 1.244 178.574 177.300 0.050 0.000 1.146 328 P CA 1.036 64.179 63.100 0.072 0.000 0.820 328 P CB 0.319 32.054 31.700 0.059 0.000 0.778 329 L N -0.480 120.764 121.223 0.034 0.000 2.611 329 L HA 0.107 4.447 4.340 0.000 0.000 0.229 329 L C 1.566 178.429 176.870 -0.012 0.000 1.137 329 L CA 0.664 55.509 54.840 0.009 0.000 0.901 329 L CB -0.393 41.667 42.059 0.002 0.000 1.098 329 L HN 0.100 nan 8.230 nan 0.000 0.456 330 S N -2.605 113.089 115.700 -0.009 0.000 2.819 330 S HA 0.236 4.706 4.470 0.000 0.000 0.249 330 S C 1.328 175.887 174.600 -0.069 0.000 1.030 330 S CA -0.422 57.747 58.200 -0.053 0.000 1.052 330 S CB 0.017 63.175 63.200 -0.070 0.000 1.017 330 S HN 0.212 nan 8.310 nan 0.000 0.576 331 I N 2.033 122.605 120.570 0.004 0.000 2.142 331 I HA -0.170 4.000 4.170 0.000 0.000 0.240 331 I C 2.545 178.664 176.117 0.003 0.000 1.078 331 I CA 1.958 63.298 61.300 0.067 0.000 1.343 331 I CB -0.488 37.609 38.000 0.162 0.000 1.046 331 I HN 0.318 nan 8.210 nan 0.000 0.405 332 D N 1.043 121.443 120.400 -0.000 0.000 2.104 332 D HA -0.229 4.411 4.640 0.000 0.000 0.194 332 D C 1.823 178.096 176.300 -0.045 0.000 0.994 332 D CA 1.519 55.513 54.000 -0.010 0.000 0.830 332 D CB -0.015 40.767 40.800 -0.029 0.000 0.959 332 D HN 0.232 nan 8.370 nan 0.000 0.452 333 D N -0.698 119.636 120.400 -0.111 0.000 2.144 333 D HA -0.140 4.500 4.640 0.000 0.000 0.200 333 D C 1.946 178.158 176.300 -0.147 0.000 0.978 333 D CA 0.619 54.536 54.000 -0.138 0.000 0.833 333 D CB -0.234 40.446 40.800 -0.201 0.000 0.961 333 D HN 0.255 nan 8.370 nan 0.000 0.470 334 M N 0.528 119.952 119.600 -0.293 0.000 2.067 334 M HA -0.150 4.330 4.480 0.000 0.000 0.260 334 M C 2.082 178.048 176.300 -0.558 0.000 1.069 334 M CA 1.306 56.270 55.300 -0.562 0.000 1.117 334 M CB -0.510 31.513 32.600 -0.961 0.000 1.334 334 M HN -0.059 nan 8.290 nan 0.000 0.407 335 M N -0.406 118.985 119.600 -0.349 0.000 2.108 335 M HA -0.184 4.296 4.480 0.000 0.000 0.261 335 M C 1.919 178.137 176.300 -0.136 0.000 1.066 335 M CA 1.821 57.076 55.300 -0.076 0.000 1.107 335 M CB -0.964 31.726 32.600 0.151 0.000 1.356 335 M HN 0.416 nan 8.290 nan 0.000 0.406 336 F N -0.070 119.750 119.950 -0.217 0.000 2.095 336 F HA -0.279 4.248 4.527 -0.000 0.000 0.298 336 F C 2.151 177.799 175.800 -0.253 0.000 1.104 336 F CA 2.139 60.017 58.000 -0.204 0.000 1.232 336 F CB -0.785 38.099 39.000 -0.193 0.000 0.987 336 F HN 0.275 nan 8.300 nan 0.000 0.475 337 C N 0.394 119.545 119.300 -0.249 0.000 2.466 337 C HA 0.037 4.497 4.460 0.000 0.000 0.278 337 C C 3.139 177.818 174.990 -0.517 0.000 1.288 337 C CA 0.817 59.616 59.018 -0.364 0.000 1.722 337 C CB -1.783 25.798 27.740 -0.264 0.000 2.017 337 C HN 0.657 nan 8.230 nan 0.000 0.488 338 A N 0.473 122.907 122.820 -0.644 0.000 1.865 338 A HA -0.260 4.060 4.320 0.000 0.000 0.217 338 A C 2.116 179.238 177.584 -0.769 0.000 1.191 338 A CA 1.718 53.183 52.037 -0.953 0.000 0.623 338 A CB -0.742 17.430 19.000 -1.380 0.000 0.826 338 A HN 0.732 nan 8.150 nan 0.000 0.444 339 Q N -0.913 118.576 119.800 -0.519 0.000 2.124 339 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 339 Q C 2.196 178.056 176.000 -0.233 0.000 0.977 339 Q CA 1.154 56.788 55.803 -0.281 0.000 0.850 339 Q CB -0.463 28.160 28.738 -0.191 0.000 0.901 339 Q HN 0.710 nan 8.270 nan 0.000 0.429 340 G N 1.134 109.684 108.800 -0.417 0.000 2.442 340 G HA2 -0.258 3.702 3.960 0.000 0.000 0.219 340 G HA3 -0.258 3.702 3.960 0.000 0.000 0.219 340 G C 1.291 176.073 174.900 -0.196 0.000 1.141 340 G CA 0.607 45.480 45.100 -0.378 0.000 0.763 340 G HN 0.199 nan 8.290 nan 0.000 0.554 341 E N -0.150 119.924 120.200 -0.210 0.000 2.152 341 E HA -0.064 4.286 4.350 0.000 0.000 0.192 341 E C 2.144 178.813 176.600 0.116 0.000 0.983 341 E CA 0.350 56.693 56.400 -0.096 0.000 0.818 341 E CB -0.273 29.311 29.700 -0.193 0.000 0.758 341 E HN 0.572 nan 8.360 nan 0.000 0.467 342 W N 0.739 121.991 121.300 -0.081 0.000 2.358 342 W HA -0.066 4.594 4.660 0.000 0.000 0.303 342 W C 2.107 178.659 176.519 0.056 0.000 1.208 342 W CA 0.763 58.129 57.345 0.036 0.000 1.274 342 W CB -0.551 28.966 29.460 0.095 0.000 1.138 342 W HN 0.075 nan 8.180 nan 0.000 0.515 343 M N -0.344 119.412 119.600 0.259 0.000 2.086 343 M HA -0.169 4.311 4.480 0.000 0.000 0.261 343 M C 2.007 178.388 176.300 0.135 0.000 1.067 343 M CA 1.562 56.981 55.300 0.198 0.000 1.116 343 M CB -1.623 31.047 32.600 0.118 0.000 1.348 343 M HN 0.017 nan 8.290 nan 0.000 0.407 344 R N 0.029 120.572 120.500 0.071 0.000 2.091 344 R HA -0.119 4.221 4.340 0.000 0.000 0.238 344 R C 2.315 178.654 176.300 0.066 0.000 1.136 344 R CA 1.150 57.274 56.100 0.041 0.000 0.959 344 R CB -0.517 29.785 30.300 0.004 0.000 0.856 344 R HN 0.337 nan 8.270 nan 0.000 0.437 345 L N -0.104 121.179 121.223 0.100 0.000 1.971 345 L HA -0.334 4.006 4.340 0.000 0.000 0.215 345 L C 2.580 179.488 176.870 0.063 0.000 1.072 345 L CA 1.594 56.489 54.840 0.092 0.000 0.758 345 L CB -0.561 41.572 42.059 0.124 0.000 0.889 345 L HN 0.405 nan 8.230 nan 0.000 0.433 346 C N -1.873 117.472 119.300 0.075 0.000 2.419 346 C HA -0.143 4.317 4.460 0.000 0.000 0.281 346 C C 2.839 177.847 174.990 0.029 0.000 1.336 346 C CA 1.371 60.420 59.018 0.051 0.000 1.770 346 C CB -0.981 26.827 27.740 0.112 0.000 1.929 346 C HN 0.622 nan 8.230 nan 0.000 0.509 347 T N -0.494 114.093 114.554 0.054 0.000 3.038 347 T HA 0.025 4.375 4.350 0.000 0.000 0.244 347 T C 1.275 175.995 174.700 0.034 0.000 1.016 347 T CA 1.290 63.417 62.100 0.045 0.000 1.098 347 T CB -0.086 68.837 68.868 0.092 0.000 0.954 347 T HN 0.538 nan 8.240 nan 0.000 0.469 348 S N 0.897 116.615 115.700 0.029 0.000 2.952 348 S HA 0.296 4.766 4.470 0.000 0.000 0.251 348 S C 0.276 174.887 174.600 0.018 0.000 1.021 348 S CA -0.546 57.665 58.200 0.018 0.000 1.067 348 S CB 0.136 63.338 63.200 0.005 0.000 1.002 348 S HN 0.301 nan 8.310 nan 0.000 0.574 349 T N 3.665 118.234 114.554 0.025 0.000 2.939 349 T HA 0.206 4.556 4.350 0.000 0.000 0.319 349 T C 0.283 174.997 174.700 0.023 0.000 1.082 349 T CA 0.736 62.853 62.100 0.029 0.000 1.133 349 T CB 0.489 69.378 68.868 0.034 0.000 1.019 349 T HN 0.339 nan 8.240 nan 0.000 0.548 350 T N 2.755 117.324 114.554 0.024 0.000 2.940 350 T HA 0.233 4.583 4.350 0.000 0.000 0.288 350 T C 1.294 176.009 174.700 0.024 0.000 1.033 350 T CA -0.891 61.221 62.100 0.021 0.000 1.033 350 T CB 1.659 70.538 68.868 0.018 0.000 1.079 350 T HN 0.507 nan 8.240 nan 0.000 0.496 351 E N 1.149 121.362 120.200 0.022 0.000 2.110 351 E HA -0.079 4.271 4.350 0.000 0.000 0.193 351 E C 2.313 178.929 176.600 0.026 0.000 0.988 351 E CA 1.110 57.525 56.400 0.024 0.000 0.804 351 E CB -0.311 29.402 29.700 0.021 0.000 0.745 351 E HN 0.516 nan 8.360 nan 0.000 0.458 352 S N 1.263 116.977 115.700 0.023 0.000 2.370 352 S HA -0.167 4.303 4.470 0.000 0.000 0.226 352 S C 1.823 176.440 174.600 0.029 0.000 1.033 352 S CA 1.119 59.334 58.200 0.024 0.000 1.011 352 S CB -0.204 63.008 63.200 0.019 0.000 0.852 352 S HN 0.343 nan 8.310 nan 0.000 0.457 353 E N 0.657 120.875 120.200 0.030 0.000 2.058 353 E HA -0.154 4.196 4.350 0.000 0.000 0.194 353 E C 2.400 179.028 176.600 0.046 0.000 0.997 353 E CA 1.685 58.107 56.400 0.036 0.000 0.801 353 E CB -0.447 29.275 29.700 0.036 0.000 0.746 353 E HN 0.589 nan 8.360 nan 0.000 0.450 354 V N -0.186 119.756 119.914 0.046 0.000 2.453 354 V HA -0.158 3.962 4.120 0.000 0.000 0.247 354 V C 2.303 178.429 176.094 0.055 0.000 1.048 354 V CA 1.725 64.058 62.300 0.054 0.000 1.049 354 V CB -0.508 31.345 31.823 0.049 0.000 0.672 354 V HN 0.090 nan 8.190 nan 0.000 0.457 355 K N 0.502 120.929 120.400 0.045 0.000 2.044 355 K HA -0.288 4.032 4.320 0.000 0.000 0.210 355 K C 2.555 179.183 176.600 0.047 0.000 1.049 355 K CA 2.311 58.623 56.287 0.041 0.000 0.927 355 K CB -0.281 32.238 32.500 0.032 0.000 0.713 355 K HN 0.550 nan 8.250 nan 0.000 0.443 356 R N -0.065 120.464 120.500 0.049 0.000 2.062 356 R HA -0.092 4.248 4.340 0.000 0.000 0.231 356 R C 2.256 178.610 176.300 0.090 0.000 1.136 356 R CA 1.324 57.458 56.100 0.058 0.000 0.948 356 R CB -0.355 29.972 30.300 0.046 0.000 0.845 356 R HN 0.278 nan 8.270 nan 0.000 0.430 357 A N 1.294 124.168 122.820 0.090 0.000 1.940 357 A HA -0.213 4.107 4.320 0.000 0.000 0.219 357 A C 1.998 179.669 177.584 0.144 0.000 1.176 357 A CA 1.734 53.848 52.037 0.128 0.000 0.631 357 A CB -0.328 18.738 19.000 0.110 0.000 0.814 357 A HN 0.360 nan 8.150 nan 0.000 0.446 358 K N -0.330 120.130 120.400 0.100 0.000 2.001 358 K HA -0.114 4.206 4.320 0.000 0.000 0.208 358 K C 1.881 178.521 176.600 0.066 0.000 1.048 358 K CA 1.368 57.703 56.287 0.081 0.000 0.932 358 K CB -0.243 32.297 32.500 0.067 0.000 0.715 358 K HN 0.418 nan 8.250 nan 0.000 0.437 359 N N 0.621 119.355 118.700 0.057 0.000 2.069 359 N HA -0.208 4.532 4.740 0.000 0.000 0.191 359 N C 1.859 177.389 175.510 0.034 0.000 1.031 359 N CA 1.459 54.521 53.050 0.020 0.000 0.852 359 N CB -0.538 37.957 38.487 0.013 0.000 1.018 359 N HN 0.315 nan 8.380 nan 0.000 0.423 360 H N 0.618 119.693 119.070 0.008 0.000 2.352 360 H HA -0.061 4.495 4.556 -0.000 0.000 0.299 360 H C 2.016 177.353 175.328 0.015 0.000 1.097 360 H CA 1.299 57.357 56.048 0.016 0.000 1.311 360 H CB -0.340 29.446 29.762 0.039 0.000 1.377 360 H HN 0.078 nan 8.280 nan 0.000 0.504 361 L N 0.590 121.814 121.223 0.000 0.000 2.056 361 L HA -0.075 4.265 4.340 0.000 0.000 0.207 361 L C 2.323 179.138 176.870 -0.093 0.000 1.078 361 L CA 1.495 56.301 54.840 -0.055 0.000 0.749 361 L CB -0.555 41.520 42.059 0.026 0.000 0.901 361 L HN 0.205 nan 8.230 nan 0.000 0.433 362 R N -0.460 120.017 120.500 -0.039 0.000 2.082 362 R HA -0.168 4.172 4.340 0.000 0.000 0.234 362 R C 2.306 178.585 176.300 -0.035 0.000 1.136 362 R CA 1.954 58.053 56.100 -0.000 0.000 0.935 362 R CB -1.046 29.267 30.300 0.022 0.000 0.842 362 R HN 0.619 nan 8.270 nan 0.000 0.430 363 S N 0.588 116.236 115.700 -0.087 0.000 2.465 363 S HA -0.081 4.389 4.470 0.000 0.000 0.241 363 S C 2.063 176.587 174.600 -0.127 0.000 1.000 363 S CA 0.999 59.142 58.200 -0.095 0.000 0.964 363 S CB -0.083 63.051 63.200 -0.110 0.000 0.763 363 S HN 0.409 nan 8.310 nan 0.000 0.512 364 A N 2.761 125.465 122.820 -0.193 0.000 1.930 364 A HA 0.185 4.505 4.320 0.000 0.000 0.215 364 A C 2.353 179.870 177.584 -0.112 0.000 1.176 364 A CA 1.174 53.097 52.037 -0.190 0.000 0.632 364 A CB -0.699 18.144 19.000 -0.262 0.000 0.819 364 A HN 0.773 nan 8.150 nan 0.000 0.445 365 M N -1.297 118.243 119.600 -0.100 0.000 2.200 365 M HA 0.004 4.484 4.480 0.000 0.000 0.265 365 M C 1.616 177.918 176.300 0.003 0.000 1.066 365 M CA 1.825 57.086 55.300 -0.065 0.000 1.127 365 M CB -0.631 31.919 32.600 -0.083 0.000 1.379 365 M HN -0.019 nan 8.290 nan 0.000 0.420 366 V N 1.777 121.701 119.914 0.016 0.000 2.490 366 V HA -0.170 3.950 4.120 0.000 0.000 0.250 366 V C 2.997 179.097 176.094 0.009 0.000 1.061 366 V CA 1.861 64.183 62.300 0.037 0.000 1.064 366 V CB -1.182 30.675 31.823 0.057 0.000 0.670 366 V HN 0.675 nan 8.190 nan 0.000 0.461 367 A N -0.822 121.989 122.820 -0.015 0.000 2.014 367 A HA -0.167 4.153 4.320 0.000 0.000 0.218 367 A C 2.001 179.578 177.584 -0.012 0.000 1.163 367 A CA 0.927 52.953 52.037 -0.018 0.000 0.652 367 A CB -0.314 18.665 19.000 -0.035 0.000 0.808 367 A HN 0.623 nan 8.150 nan 0.000 0.449 368 Q N -0.734 119.060 119.800 -0.011 0.000 2.431 368 Q HA 0.210 4.550 4.340 0.000 0.000 0.210 368 Q C -0.228 175.768 176.000 -0.007 0.000 0.958 368 Q CA 0.282 56.082 55.803 -0.004 0.000 0.957 368 Q CB -0.049 28.690 28.738 0.002 0.000 1.007 368 Q HN 0.589 nan 8.270 nan 0.000 0.511 369 L N 0.208 121.427 121.223 -0.007 0.000 3.193 369 L HA 0.291 4.631 4.340 0.000 0.000 0.305 369 L C -0.592 176.271 176.870 -0.012 0.000 1.299 369 L CA -0.247 54.583 54.840 -0.016 0.000 0.904 369 L CB 0.753 42.806 42.059 -0.009 0.000 1.331 369 L HN -0.088 nan 8.230 nan 0.000 0.588 370 D N 1.468 121.863 120.400 -0.008 0.000 2.540 370 D HA 0.564 5.204 4.640 0.000 0.000 0.251 370 D C 0.382 176.680 176.300 -0.003 0.000 1.159 370 D CA 0.435 54.432 54.000 -0.004 0.000 0.974 370 D CB 0.672 41.472 40.800 -0.001 0.000 0.996 370 D HN 0.392 nan 8.370 nan 0.000 0.512 371 G N 0.336 109.132 108.800 -0.007 0.000 2.355 371 G HA2 -0.094 3.866 3.960 0.000 0.000 0.619 371 G HA3 -0.094 3.866 3.960 0.000 0.000 0.619 371 G C 0.876 175.767 174.900 -0.015 0.000 1.337 371 G CA -0.098 44.999 45.100 -0.005 0.000 0.993 371 G HN 0.188 nan 8.290 nan 0.000 0.599 372 T N -2.987 111.560 114.554 -0.011 0.000 2.896 372 T HA 0.018 4.368 4.350 0.000 0.000 0.263 372 T C 2.302 176.985 174.700 -0.028 0.000 1.050 372 T CA 2.638 64.727 62.100 -0.018 0.000 1.140 372 T CB -0.499 68.365 68.868 -0.007 0.000 0.877 372 T HN 0.724 nan 8.240 nan 0.000 0.457 373 T N 3.118 117.655 114.554 -0.029 0.000 2.737 373 T HA 0.010 4.360 4.350 0.000 0.000 0.265 373 T C -0.338 174.314 174.700 -0.081 0.000 1.038 373 T CA 1.324 63.372 62.100 -0.086 0.000 1.144 373 T CB -1.284 67.520 68.868 -0.105 0.000 0.866 373 T HN 0.442 nan 8.240 nan 0.000 0.434 374 P HA 0.018 nan 4.420 nan 0.000 0.217 374 P C 1.611 178.868 177.300 -0.072 0.000 1.150 374 P CA 0.772 63.851 63.100 -0.035 0.000 0.832 374 P CB -0.224 31.468 31.700 -0.015 0.000 0.787 375 V N 0.116 119.981 119.914 -0.081 0.000 2.358 375 V HA -0.209 3.911 4.120 0.000 0.000 0.246 375 V C 3.009 178.990 176.094 -0.188 0.000 1.047 375 V CA 1.849 64.079 62.300 -0.117 0.000 1.035 375 V CB -1.532 30.238 31.823 -0.088 0.000 0.658 375 V HN 0.230 nan 8.190 nan 0.000 0.452 376 C N 0.463 119.662 119.300 -0.167 0.000 2.429 376 C HA -0.169 4.291 4.460 0.000 0.000 0.277 376 C C 2.898 177.520 174.990 -0.613 0.000 1.262 376 C CA 1.768 60.634 59.018 -0.253 0.000 1.733 376 C CB -0.657 27.061 27.740 -0.037 0.000 2.010 376 C HN 0.708 nan 8.230 nan 0.000 0.483 377 E N 0.282 120.244 120.200 -0.396 0.000 2.160 377 E HA -0.160 4.191 4.350 0.000 0.000 0.195 377 E C 2.049 178.368 176.600 -0.468 0.000 0.991 377 E CA 2.308 58.473 56.400 -0.392 0.000 0.810 377 E CB -0.404 29.348 29.700 0.087 0.000 0.742 377 E HN 0.652 nan 8.360 nan 0.000 0.466 378 T N 0.519 114.870 114.554 -0.339 0.000 2.701 378 T HA -0.075 4.275 4.350 0.000 0.000 0.263 378 T C 1.867 176.292 174.700 -0.458 0.000 1.040 378 T CA 1.479 63.383 62.100 -0.327 0.000 1.147 378 T CB -0.273 68.394 68.868 -0.335 0.000 0.865 378 T HN 0.158 nan 8.240 nan 0.000 0.426 379 I N 1.205 121.488 120.570 -0.478 0.000 2.099 379 I HA -0.173 3.997 4.170 0.000 0.000 0.239 379 I C 2.927 178.785 176.117 -0.430 0.000 1.066 379 I CA 1.533 62.594 61.300 -0.398 0.000 1.324 379 I CB -1.034 36.767 38.000 -0.332 0.000 1.037 379 I HN 0.329 nan 8.210 nan 0.000 0.401 380 G N 0.252 108.562 108.800 -0.817 0.000 2.553 380 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 380 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 380 G C 1.750 176.362 174.900 -0.480 0.000 1.195 380 G CA 1.311 45.889 45.100 -0.870 0.000 0.779 380 G HN 0.397 nan 8.290 nan 0.000 0.577 381 S N -0.361 115.036 115.700 -0.505 0.000 2.356 381 S HA -0.113 4.357 4.470 0.000 0.000 0.223 381 S C 1.956 176.417 174.600 -0.231 0.000 1.032 381 S CA 1.132 59.180 58.200 -0.252 0.000 1.005 381 S CB -0.534 62.564 63.200 -0.170 0.000 0.867 381 S HN 0.580 nan 8.310 nan 0.000 0.449 382 H N 0.849 119.761 119.070 -0.264 0.000 2.319 382 H HA -0.019 4.537 4.556 0.000 0.000 0.299 382 H C 2.077 177.345 175.328 -0.099 0.000 1.092 382 H CA 1.393 57.377 56.048 -0.106 0.000 1.302 382 H CB -0.167 29.611 29.762 0.026 0.000 1.373 382 H HN 0.280 nan 8.280 nan 0.000 0.497 383 L N 0.045 121.278 121.223 0.017 0.000 2.109 383 L HA -0.163 4.177 4.340 0.000 0.000 0.207 383 L C 2.481 179.326 176.870 -0.042 0.000 1.086 383 L CA 0.400 55.238 54.840 -0.004 0.000 0.760 383 L CB -0.296 41.754 42.059 -0.016 0.000 0.910 383 L HN 0.193 nan 8.230 nan 0.000 0.437 384 L N 0.166 121.341 121.223 -0.081 0.000 2.201 384 L HA -0.116 4.224 4.340 0.000 0.000 0.212 384 L C 2.021 178.794 176.870 -0.161 0.000 1.105 384 L CA 1.610 56.408 54.840 -0.070 0.000 0.775 384 L CB -0.523 41.522 42.059 -0.024 0.000 0.913 384 L HN 0.289 nan 8.230 nan 0.000 0.440 385 N N -2.628 115.848 118.700 -0.373 0.000 2.510 385 N HA 0.008 4.748 4.740 0.000 0.000 0.186 385 N C 0.958 176.202 175.510 -0.443 0.000 1.051 385 N CA 0.679 53.359 53.050 -0.618 0.000 0.877 385 N CB 0.177 37.775 38.487 -1.481 0.000 1.183 385 N HN 0.300 nan 8.380 nan 0.000 0.443 386 Y N -0.076 120.144 120.300 -0.134 0.000 2.445 386 Y HA 0.388 4.938 4.550 -0.000 0.000 0.247 386 Y C 1.439 177.309 175.900 -0.049 0.000 1.129 386 Y CA -0.339 57.714 58.100 -0.079 0.000 1.251 386 Y CB 0.045 38.412 38.460 -0.155 0.000 1.176 386 Y HN 0.015 nan 8.280 nan 0.000 0.522 387 G N 1.883 110.724 108.800 0.068 0.000 2.249 387 G HA2 -0.302 3.658 3.960 0.000 0.000 0.273 387 G HA3 -0.302 3.658 3.960 0.000 0.000 0.273 387 G C 0.129 175.058 174.900 0.048 0.000 1.036 387 G CA 0.642 45.771 45.100 0.049 0.000 0.824 387 G HN 0.570 nan 8.290 nan 0.000 0.504 388 R N -2.869 117.671 120.500 0.066 0.000 3.062 388 R HA 0.540 4.880 4.340 0.000 0.000 0.279 388 R C -0.826 175.523 176.300 0.082 0.000 1.003 388 R CA -1.066 55.056 56.100 0.037 0.000 0.872 388 R CB 0.485 30.785 30.300 0.001 0.000 1.280 388 R HN 0.296 nan 8.270 nan 0.000 0.516 389 R N 1.960 122.488 120.500 0.046 0.000 2.441 389 R HA 0.503 4.843 4.340 0.000 0.000 0.284 389 R C -0.748 175.582 176.300 0.049 0.000 1.070 389 R CA -0.268 55.901 56.100 0.114 0.000 1.047 389 R CB 0.728 31.006 30.300 -0.037 0.000 1.016 389 R HN 0.661 nan 8.270 nan 0.000 0.477 390 I N 4.192 124.873 120.570 0.186 0.000 2.382 390 I HA 0.205 4.375 4.170 0.000 0.000 0.285 390 I C 0.172 176.122 176.117 -0.278 0.000 1.007 390 I CA -0.757 60.361 61.300 -0.304 0.000 1.142 390 I CB 1.653 39.083 38.000 -0.949 0.000 1.289 390 I HN 0.867 nan 8.210 nan 0.000 0.453 391 S N 5.945 121.494 115.700 -0.251 0.000 2.580 391 S HA 0.164 4.634 4.470 0.000 0.000 0.261 391 S C 1.085 175.619 174.600 -0.109 0.000 1.366 391 S CA -0.403 57.704 58.200 -0.155 0.000 0.996 391 S CB 0.893 64.017 63.200 -0.127 0.000 0.902 391 S HN 0.607 nan 8.310 nan 0.000 0.566 392 L N 0.291 121.522 121.223 0.013 0.000 2.217 392 L HA -0.027 4.313 4.340 0.000 0.000 0.211 392 L C 2.877 179.799 176.870 0.088 0.000 1.107 392 L CA 1.523 56.447 54.840 0.140 0.000 0.783 392 L CB -0.531 41.586 42.059 0.098 0.000 0.919 392 L HN 0.923 nan 8.230 nan 0.000 0.442 393 E N 0.376 120.566 120.200 -0.018 0.000 2.152 393 E HA -0.247 4.103 4.350 0.000 0.000 0.192 393 E C 1.984 178.573 176.600 -0.019 0.000 0.983 393 E CA 0.908 57.282 56.400 -0.043 0.000 0.818 393 E CB 0.208 29.859 29.700 -0.081 0.000 0.758 393 E HN 0.454 nan 8.360 nan 0.000 0.467 394 E N -0.099 120.058 120.200 -0.071 0.000 2.016 394 E HA -0.166 4.184 4.350 0.000 0.000 0.190 394 E C 1.775 178.396 176.600 0.034 0.000 0.985 394 E CA 1.032 57.369 56.400 -0.106 0.000 0.802 394 E CB -0.270 29.259 29.700 -0.286 0.000 0.762 394 E HN 0.403 nan 8.360 nan 0.000 0.448 395 W N 1.629 122.926 121.300 -0.005 0.000 2.302 395 W HA -0.263 4.397 4.660 0.000 0.000 0.320 395 W C 2.372 178.911 176.519 0.033 0.000 1.241 395 W CA 0.774 58.128 57.345 0.015 0.000 1.264 395 W CB -0.306 29.175 29.460 0.035 0.000 1.154 395 W HN 0.284 nan 8.180 nan 0.000 0.483 396 D N -0.197 120.386 120.400 0.305 0.000 2.149 396 D HA -0.207 4.433 4.640 0.000 0.000 0.198 396 D C 2.153 178.549 176.300 0.160 0.000 0.990 396 D CA 1.741 55.869 54.000 0.213 0.000 0.839 396 D CB -0.231 40.674 40.800 0.174 0.000 0.948 396 D HN 0.102 nan 8.370 nan 0.000 0.460 397 S N -0.015 115.758 115.700 0.123 0.000 2.356 397 S HA -0.155 4.315 4.470 0.000 0.000 0.223 397 S C 2.078 176.739 174.600 0.102 0.000 1.032 397 S CA 1.033 59.283 58.200 0.083 0.000 1.005 397 S CB -0.034 63.190 63.200 0.040 0.000 0.867 397 S HN 0.282 nan 8.310 nan 0.000 0.449 398 R N 0.338 120.924 120.500 0.144 0.000 2.066 398 R HA 0.083 4.423 4.340 0.000 0.000 0.232 398 R C 2.397 178.783 176.300 0.142 0.000 1.131 398 R CA 1.692 57.885 56.100 0.155 0.000 0.955 398 R CB -0.584 29.864 30.300 0.247 0.000 0.851 398 R HN 0.440 nan 8.270 nan 0.000 0.432 399 I N 0.835 121.501 120.570 0.160 0.000 2.208 399 I HA -0.299 3.871 4.170 0.000 0.000 0.245 399 I C 2.052 178.229 176.117 0.100 0.000 1.097 399 I CA 1.333 62.705 61.300 0.119 0.000 1.363 399 I CB -0.271 37.799 38.000 0.116 0.000 1.051 399 I HN 0.121 nan 8.210 nan 0.000 0.413 400 S N 0.643 116.406 115.700 0.104 0.000 2.419 400 S HA -0.145 4.325 4.470 0.000 0.000 0.235 400 S C 2.084 176.725 174.600 0.069 0.000 1.019 400 S CA 1.234 59.486 58.200 0.086 0.000 0.982 400 S CB -0.268 62.985 63.200 0.088 0.000 0.789 400 S HN 0.570 nan 8.310 nan 0.000 0.490 401 A N 0.971 123.832 122.820 0.069 0.000 2.119 401 A HA 0.204 4.524 4.320 0.000 0.000 0.216 401 A C 0.952 178.567 177.584 0.052 0.000 1.152 401 A CA 0.186 52.256 52.037 0.056 0.000 0.708 401 A CB -0.254 18.779 19.000 0.055 0.000 0.805 401 A HN 0.275 nan 8.150 nan 0.000 0.460 402 V N 2.510 122.459 119.914 0.058 0.000 2.585 402 V HA 0.311 4.431 4.120 0.000 0.000 0.296 402 V C -0.212 175.909 176.094 0.045 0.000 1.035 402 V CA -0.012 62.319 62.300 0.052 0.000 1.084 402 V CB 0.562 32.420 31.823 0.059 0.000 0.953 402 V HN 0.706 nan 8.190 nan 0.000 0.483 403 D N 3.267 123.690 120.400 0.037 0.000 2.592 403 D HA 0.620 5.260 4.640 0.000 0.000 0.263 403 D C 0.719 177.036 176.300 0.030 0.000 1.132 403 D CA -0.177 53.843 54.000 0.033 0.000 0.996 403 D CB 1.541 42.358 40.800 0.028 0.000 1.442 403 D HN 0.435 nan 8.370 nan 0.000 0.486 404 A N 0.353 123.190 122.820 0.027 0.000 1.884 404 A HA -0.276 4.044 4.320 0.000 0.000 0.219 404 A C 2.105 179.700 177.584 0.019 0.000 1.197 404 A CA 2.580 54.632 52.037 0.025 0.000 0.637 404 A CB -0.915 18.098 19.000 0.022 0.000 0.827 404 A HN 0.662 nan 8.150 nan 0.000 0.450 405 R N -1.158 119.351 120.500 0.015 0.000 2.103 405 R HA -0.174 4.166 4.340 0.000 0.000 0.242 405 R C 2.257 178.561 176.300 0.007 0.000 1.142 405 R CA 2.076 58.181 56.100 0.008 0.000 0.960 405 R CB -0.337 29.967 30.300 0.007 0.000 0.858 405 R HN 0.598 nan 8.270 nan 0.000 0.439 406 M N -0.149 119.459 119.600 0.013 0.000 2.117 406 M HA -0.150 4.330 4.480 0.000 0.000 0.262 406 M C 1.903 178.208 176.300 0.009 0.000 1.065 406 M CA 1.475 56.783 55.300 0.013 0.000 1.114 406 M CB 0.169 32.782 32.600 0.022 0.000 1.361 406 M HN 0.102 nan 8.290 nan 0.000 0.408 407 V N 0.453 120.375 119.914 0.014 0.000 2.343 407 V HA -0.284 3.836 4.120 0.000 0.000 0.247 407 V C 2.319 178.413 176.094 -0.001 0.000 1.051 407 V CA 1.875 64.181 62.300 0.010 0.000 1.036 407 V CB -0.845 30.995 31.823 0.028 0.000 0.654 407 V HN 0.477 nan 8.190 nan 0.000 0.451 408 R N 0.011 120.512 120.500 0.003 0.000 2.070 408 R HA -0.155 4.185 4.340 0.000 0.000 0.233 408 R C 2.148 178.436 176.300 -0.020 0.000 1.137 408 R CA 1.873 57.970 56.100 -0.005 0.000 0.945 408 R CB -0.599 29.698 30.300 -0.004 0.000 0.845 408 R HN 0.530 nan 8.270 nan 0.000 0.430 409 D N 0.324 120.712 120.400 -0.020 0.000 2.104 409 D HA -0.133 4.507 4.640 0.000 0.000 0.194 409 D C 2.064 178.348 176.300 -0.027 0.000 0.994 409 D CA 1.139 55.122 54.000 -0.029 0.000 0.830 409 D CB -0.432 40.355 40.800 -0.021 0.000 0.959 409 D HN 0.012 nan 8.370 nan 0.000 0.452 410 V N 0.870 120.779 119.914 -0.008 0.000 2.295 410 V HA -0.273 3.848 4.120 0.000 0.000 0.246 410 V C 2.774 178.878 176.094 0.015 0.000 1.049 410 V CA 1.431 63.747 62.300 0.026 0.000 1.024 410 V CB -0.632 31.197 31.823 0.010 0.000 0.648 410 V HN 0.284 nan 8.190 nan 0.000 0.447 411 C N -0.308 118.958 119.300 -0.056 0.000 2.425 411 C HA -0.119 4.341 4.460 0.000 0.000 0.277 411 C C 3.142 178.089 174.990 -0.072 0.000 1.280 411 C CA 1.313 60.260 59.018 -0.119 0.000 1.744 411 C CB -1.086 26.601 27.740 -0.090 0.000 1.989 411 C HN 0.600 nan 8.230 nan 0.000 0.491 412 S N 0.351 116.031 115.700 -0.032 0.000 2.382 412 S HA -0.207 4.263 4.470 0.000 0.000 0.228 412 S C 1.889 176.473 174.600 -0.027 0.000 1.027 412 S CA 1.476 59.677 58.200 0.003 0.000 0.991 412 S CB -0.299 62.870 63.200 -0.053 0.000 0.823 412 S HN 0.708 nan 8.310 nan 0.000 0.469 413 K N 0.085 120.425 120.400 -0.099 0.000 2.002 413 K HA -0.136 4.184 4.320 0.000 0.000 0.209 413 K C 1.483 177.835 176.600 -0.412 0.000 1.048 413 K CA 1.586 57.722 56.287 -0.251 0.000 0.930 413 K CB -0.208 32.106 32.500 -0.311 0.000 0.714 413 K HN 0.398 nan 8.250 nan 0.000 0.438 414 Y N -0.384 119.782 120.300 -0.223 0.000 2.510 414 Y HA 0.152 4.702 4.550 0.000 0.000 0.273 414 Y C 1.660 177.387 175.900 -0.288 0.000 1.119 414 Y CA 0.256 58.185 58.100 -0.285 0.000 1.286 414 Y CB 0.365 38.564 38.460 -0.435 0.000 1.061 414 Y HN 0.024 nan 8.280 nan 0.000 0.542 415 I N -2.701 117.777 120.570 -0.154 0.000 3.136 415 I HA -0.061 4.109 4.170 0.000 0.000 0.262 415 I C 0.222 176.311 176.117 -0.047 0.000 1.132 415 I CA -0.192 60.989 61.300 -0.198 0.000 1.450 415 I CB -0.202 37.578 38.000 -0.367 0.000 1.315 415 I HN -0.149 nan 8.210 nan 0.000 0.460 416 Y N 3.934 124.198 120.300 -0.060 0.000 2.802 416 Y HA -0.169 4.381 4.550 -0.000 0.000 0.333 416 Y C 0.767 176.694 175.900 0.045 0.000 1.244 416 Y CA 0.454 58.568 58.100 0.023 0.000 1.558 416 Y CB -0.201 38.270 38.460 0.018 0.000 1.233 416 Y HN 0.241 nan 8.280 nan 0.000 0.547 417 D N 2.687 122.743 120.400 -0.574 0.000 2.751 417 D HA -0.229 4.411 4.640 0.000 0.000 0.233 417 D C -0.794 175.469 176.300 -0.061 0.000 1.149 417 D CA 0.759 54.596 54.000 -0.271 0.000 0.682 417 D CB -0.484 40.166 40.800 -0.249 0.000 1.068 417 D HN 0.380 nan 8.370 nan 0.000 0.429 418 K N -0.462 119.925 120.400 -0.022 0.000 2.106 418 K HA 0.506 4.826 4.320 0.000 0.000 0.246 418 K C -0.078 176.585 176.600 0.105 0.000 0.987 418 K CA -0.526 55.780 56.287 0.032 0.000 0.904 418 K CB 1.450 33.953 32.500 0.005 0.000 1.071 418 K HN 0.122 nan 8.250 nan 0.000 0.453 419 C N 3.922 123.324 119.300 0.171 0.000 2.265 419 C HA 0.354 4.814 4.460 0.000 0.000 0.332 419 C C -1.631 173.573 174.990 0.356 0.000 1.248 419 C CA -1.154 58.026 59.018 0.271 0.000 1.727 419 C CB 0.382 28.289 27.740 0.278 0.000 2.348 419 C HN 0.554 nan 8.230 nan 0.000 0.519 420 P HA 0.461 nan 4.420 nan 0.000 0.279 420 P C -1.056 176.454 177.300 0.350 0.000 1.276 420 P CA -0.217 63.089 63.100 0.343 0.000 0.801 420 P CB 1.106 32.935 31.700 0.215 0.000 1.127 421 A N 0.706 123.689 122.820 0.272 0.000 2.318 421 A HA 0.638 4.958 4.320 0.000 0.000 0.324 421 A C -1.046 176.575 177.584 0.061 0.000 1.170 421 A CA -0.595 51.491 52.037 0.080 0.000 0.810 421 A CB 0.338 19.303 19.000 -0.058 0.000 1.198 421 A HN 0.532 nan 8.150 nan 0.000 0.484 422 L N 2.185 123.439 121.223 0.051 0.000 2.386 422 L HA 0.861 5.201 4.340 0.000 0.000 0.271 422 L C -0.304 176.556 176.870 -0.016 0.000 0.993 422 L CA -0.080 54.767 54.840 0.012 0.000 0.819 422 L CB 1.981 44.082 42.059 0.071 0.000 1.294 422 L HN 0.940 nan 8.230 nan 0.000 0.414 423 A N 4.191 126.985 122.820 -0.043 0.000 2.353 423 A HA 0.937 5.257 4.320 0.000 0.000 0.299 423 A C -1.085 176.490 177.584 -0.014 0.000 1.089 423 A CA 0.014 52.043 52.037 -0.014 0.000 0.736 423 A CB 1.306 20.311 19.000 0.010 0.000 1.195 423 A HN 1.111 nan 8.150 nan 0.000 0.447 424 A N 2.200 125.030 122.820 0.016 0.000 2.343 424 A HA 0.746 5.066 4.320 0.000 0.000 0.308 424 A C -0.860 176.770 177.584 0.077 0.000 1.092 424 A CA -0.465 51.588 52.037 0.026 0.000 0.751 424 A CB 1.221 20.230 19.000 0.015 0.000 1.203 424 A HN 1.301 nan 8.150 nan 0.000 0.452 425 V N 1.629 121.607 119.914 0.106 0.000 2.735 425 V HA 0.923 5.043 4.120 0.000 0.000 0.310 425 V C 0.799 176.963 176.094 0.117 0.000 1.061 425 V CA 0.425 62.798 62.300 0.123 0.000 0.913 425 V CB 0.878 32.771 31.823 0.118 0.000 1.005 425 V HN 2.335 nan 8.190 nan 0.000 0.428 426 G N 4.613 113.470 108.800 0.095 0.000 2.445 426 G HA2 -0.064 3.896 3.960 0.000 0.000 0.212 426 G HA3 -0.064 3.896 3.960 0.000 0.000 0.212 426 G C -2.894 172.051 174.900 0.075 0.000 1.217 426 G CA -0.207 44.948 45.100 0.091 0.000 1.002 426 G HN 0.678 nan 8.290 nan 0.000 0.574 427 P HA 0.340 nan 4.420 nan 0.000 0.225 427 P C 0.855 178.195 177.300 0.067 0.000 1.830 427 P CA -0.035 63.102 63.100 0.063 0.000 1.051 427 P CB -0.924 30.813 31.700 0.061 0.000 1.929 428 I N -1.811 118.797 120.570 0.063 0.000 3.858 428 I HA 0.230 4.400 4.170 0.000 0.000 0.325 428 I C 1.491 177.638 176.117 0.051 0.000 1.403 428 I CA -0.219 61.119 61.300 0.064 0.000 1.169 428 I CB -0.350 37.685 38.000 0.060 0.000 1.077 428 I HN 0.029 nan 8.210 nan 0.000 0.403 429 E N 1.703 121.928 120.200 0.042 0.000 2.209 429 E HA -0.287 4.063 4.350 0.000 0.000 0.196 429 E C 2.057 178.675 176.600 0.031 0.000 0.993 429 E CA 1.201 57.621 56.400 0.032 0.000 0.819 429 E CB 0.046 29.762 29.700 0.026 0.000 0.745 429 E HN 0.741 nan 8.360 nan 0.000 0.477 430 Q N 0.102 119.924 119.800 0.036 0.000 2.378 430 Q HA -0.040 4.300 4.340 0.000 0.000 0.205 430 Q C 0.186 176.208 176.000 0.037 0.000 0.954 430 Q CA -0.097 55.724 55.803 0.029 0.000 0.901 430 Q CB 0.161 28.914 28.738 0.025 0.000 0.981 430 Q HN 0.178 nan 8.270 nan 0.000 0.483 431 L N 2.091 123.347 121.223 0.055 0.000 2.433 431 L HA 0.122 4.462 4.340 0.000 0.000 0.275 431 L C -0.483 176.415 176.870 0.046 0.000 1.128 431 L CA 0.324 55.203 54.840 0.065 0.000 0.875 431 L CB 0.220 42.326 42.059 0.078 0.000 1.171 431 L HN 0.059 nan 8.230 nan 0.000 0.463 432 L N 4.155 125.401 121.223 0.038 0.000 2.476 432 L HA 0.106 4.446 4.340 0.000 0.000 0.264 432 L C 0.792 177.682 176.870 0.033 0.000 1.224 432 L CA -0.369 54.488 54.840 0.028 0.000 0.821 432 L CB 0.214 42.285 42.059 0.019 0.000 1.101 432 L HN 0.741 nan 8.230 nan 0.000 0.488 433 D N 0.276 120.699 120.400 0.039 0.000 2.364 433 D HA -0.200 4.440 4.640 0.000 0.000 0.236 433 D C 0.864 177.204 176.300 0.067 0.000 1.221 433 D CA -0.091 53.948 54.000 0.065 0.000 0.891 433 D CB 0.651 41.492 40.800 0.069 0.000 1.190 433 D HN 0.521 nan 8.370 nan 0.000 0.449 434 Y N 1.397 121.705 120.300 0.013 0.000 2.114 434 Y HA -0.302 4.248 4.550 0.000 0.000 0.282 434 Y C 2.211 178.127 175.900 0.027 0.000 1.165 434 Y CA 2.253 60.362 58.100 0.015 0.000 1.148 434 Y CB -0.323 38.141 38.460 0.006 0.000 0.972 434 Y HN 0.401 nan 8.280 nan 0.000 0.504 435 N N -0.045 118.743 118.700 0.146 0.000 2.069 435 N HA -0.191 4.549 4.740 0.000 0.000 0.191 435 N C 1.898 177.407 175.510 -0.001 0.000 1.031 435 N CA 1.388 54.494 53.050 0.093 0.000 0.852 435 N CB -0.272 38.279 38.487 0.108 0.000 1.018 435 N HN 0.317 nan 8.380 nan 0.000 0.423 436 R N 1.085 121.579 120.500 -0.009 0.000 2.073 436 R HA 0.022 4.362 4.340 0.000 0.000 0.234 436 R C 2.374 178.624 176.300 -0.083 0.000 1.134 436 R CA 0.578 56.662 56.100 -0.026 0.000 0.952 436 R CB -0.952 29.345 30.300 -0.004 0.000 0.850 436 R HN 0.365 nan 8.270 nan 0.000 0.433 437 I N 0.426 120.914 120.570 -0.136 0.000 2.226 437 I HA -0.266 3.904 4.170 0.000 0.000 0.245 437 I C 2.563 178.537 176.117 -0.238 0.000 1.100 437 I CA 1.101 62.289 61.300 -0.187 0.000 1.374 437 I CB -0.274 37.577 38.000 -0.248 0.000 1.057 437 I HN 0.035 nan 8.210 nan 0.000 0.413 438 R N 1.200 121.504 120.500 -0.327 0.000 2.127 438 R HA -0.132 4.208 4.340 0.000 0.000 0.238 438 R C 2.170 178.422 176.300 -0.080 0.000 1.134 438 R CA 1.814 57.787 56.100 -0.212 0.000 0.975 438 R CB -0.602 29.629 30.300 -0.114 0.000 0.865 438 R HN 0.172 nan 8.270 nan 0.000 0.447 439 S N -0.871 114.755 115.700 -0.122 0.000 2.453 439 S HA 0.026 4.496 4.470 0.000 0.000 0.231 439 S C 1.573 175.838 174.600 -0.558 0.000 1.005 439 S CA 0.934 58.938 58.200 -0.327 0.000 0.949 439 S CB -0.045 63.055 63.200 -0.167 0.000 0.774 439 S HN 0.652 nan 8.310 nan 0.000 0.510 440 G N 0.676 109.303 108.800 -0.290 0.000 2.776 440 G HA2 -0.034 3.926 3.960 0.000 0.000 0.209 440 G HA3 -0.034 3.926 3.960 0.000 0.000 0.209 440 G C 0.964 175.754 174.900 -0.184 0.000 1.145 440 G CA 0.175 45.131 45.100 -0.240 0.000 0.791 440 G HN 0.343 nan 8.290 nan 0.000 0.530 441 M N -0.048 119.428 119.600 -0.206 0.000 2.495 441 M HA 0.278 4.758 4.480 0.000 0.000 0.237 441 M C -0.228 175.953 176.300 -0.199 0.000 1.131 441 M CA -0.030 55.222 55.300 -0.080 0.000 1.032 441 M CB -0.748 31.856 32.600 0.006 0.000 1.513 441 M HN 0.458 nan 8.290 nan 0.000 0.488 442 Y N -3.969 116.222 120.300 -0.182 0.000 2.571 442 Y HA 0.523 5.073 4.550 0.000 0.000 0.341 442 Y C -0.771 175.312 175.900 0.304 0.000 1.076 442 Y CA -2.284 55.682 58.100 -0.223 0.000 1.029 442 Y CB 0.268 38.502 38.460 -0.377 0.000 1.308 442 Y HN 0.243 nan 8.280 nan 0.000 0.461 443 W N 3.132 124.720 121.300 0.479 0.000 3.081 443 W HA 0.104 4.764 4.660 0.000 0.000 0.454 443 W C -1.005 175.590 176.519 0.127 0.000 1.851 443 W CA 0.956 58.480 57.345 0.298 0.000 0.460 443 W CB -1.071 28.546 29.460 0.260 0.000 2.859 443 W HN 1.563 nan 8.180 nan 0.000 0.418 444 I N 0.000 120.632 120.570 0.103 0.000 2.984 444 I HA 0.000 4.170 4.170 0.000 0.000 0.288 444 I CA 0.000 61.182 61.300 -0.197 0.000 1.566 444 I CB 0.000 37.910 38.000 -0.151 0.000 1.214 444 I HN 0.000 nan 8.210 nan 0.000 0.494