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 2bgl_1_A DATA FIRST_RESID 11 DATA SEQUENCE TNRLQDKVAI ITGGAGGIGE TTAKLFVRYG AKVVIADIAD DHGQKVCNNI DATA SEQUENCE GSPDVISFVH CDVTKDEDVR NLVDTTIAKH GKLDIMFGNV GVLSTTPYSI DATA SEQUENCE LEAGNEDFKR VMDINVYGAF LVAKHAARVM IPAKKGSIVF TASISSFTAG DATA SEQUENCE EGVSHVYTAT KHAVLGLTTS LCTELGEYGI RVNCVSPYIV ASPLLTDVFG DATA SEQUENCE VDSSRVEELA HQAANLKGTL LRAEDVADAV AYLAGDESKY VSGLNLVIDG DATA SEQUENCE GYTRTNPAFP TALKHGL 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.705 174.700 0.008 0.000 1.109 11 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 11 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 12 N N 0.677 119.394 118.700 0.028 0.000 2.555 12 N HA 0.327 5.057 4.740 -0.017 0.000 0.244 12 N C 0.980 176.479 175.510 -0.018 0.000 1.114 12 N CA -0.742 52.348 53.050 0.067 0.000 0.963 12 N CB 0.954 39.488 38.487 0.078 0.000 1.276 12 N HN 0.378 nan 8.380 nan 0.000 0.510 13 R N 1.272 121.688 120.500 -0.140 0.000 2.147 13 R HA -0.133 4.197 4.340 -0.017 0.000 0.225 13 R C 1.344 177.572 176.300 -0.120 0.000 1.120 13 R CA 1.438 57.400 56.100 -0.230 0.000 0.891 13 R CB -0.451 29.509 30.300 -0.567 0.000 0.822 13 R HN 0.656 nan 8.270 nan 0.000 0.433 14 L N 1.294 122.471 121.223 -0.076 0.000 2.955 14 L HA 0.243 4.573 4.340 -0.017 0.000 0.238 14 L C -0.055 176.778 176.870 -0.062 0.000 1.359 14 L CA -0.345 54.444 54.840 -0.085 0.000 1.214 14 L CB 0.002 41.975 42.059 -0.143 0.000 1.600 14 L HN 0.164 nan 8.230 nan 0.000 0.442 15 Q N 2.826 122.604 119.800 -0.036 0.000 2.286 15 Q HA 0.061 4.391 4.340 -0.017 0.000 0.267 15 Q C -0.163 175.816 176.000 -0.036 0.000 1.028 15 Q CA 1.317 57.107 55.803 -0.022 0.000 0.901 15 Q CB 0.779 29.512 28.738 -0.008 0.000 1.183 15 Q HN 0.932 nan 8.270 nan 0.000 0.392 16 D N 1.635 122.012 120.400 -0.037 0.000 1.874 16 D HA -0.127 4.503 4.640 -0.017 0.000 0.249 16 D C -0.797 175.466 176.300 -0.061 0.000 0.589 16 D CA 0.015 53.991 54.000 -0.040 0.000 1.013 16 D CB -0.979 39.799 40.800 -0.037 0.000 1.484 16 D HN 0.447 nan 8.370 nan 0.000 0.774 17 K N 1.498 121.849 120.400 -0.081 0.000 2.550 17 K HA 0.350 4.660 4.320 -0.017 0.000 0.280 17 K C 0.226 176.757 176.600 -0.116 0.000 0.987 17 K CA 0.066 56.290 56.287 -0.105 0.000 1.048 17 K CB 0.990 33.398 32.500 -0.153 0.000 0.879 17 K HN 0.246 nan 8.250 nan 0.000 0.491 18 V N 2.309 122.156 119.914 -0.111 0.000 2.370 18 V HA 0.469 4.578 4.120 -0.017 0.000 0.283 18 V C 0.152 176.211 176.094 -0.059 0.000 1.023 18 V CA -0.712 61.507 62.300 -0.135 0.000 0.857 18 V CB 1.343 33.088 31.823 -0.130 0.000 0.985 18 V HN 0.877 nan 8.190 nan 0.000 0.443 19 A N 5.636 128.450 122.820 -0.010 0.000 2.384 19 A HA 0.978 5.288 4.320 -0.017 0.000 0.312 19 A C -1.253 176.420 177.584 0.149 0.000 1.113 19 A CA -0.580 51.517 52.037 0.100 0.000 0.779 19 A CB 1.432 20.576 19.000 0.240 0.000 1.307 19 A HN 0.614 nan 8.150 nan 0.000 0.436 20 I N 0.984 121.662 120.570 0.181 0.000 2.512 20 I HA 0.383 4.542 4.170 -0.017 0.000 0.287 20 I C -0.725 175.493 176.117 0.168 0.000 1.069 20 I CA 0.013 61.399 61.300 0.144 0.000 1.056 20 I CB 1.662 39.718 38.000 0.095 0.000 1.229 20 I HN 0.527 nan 8.210 nan 0.000 0.429 21 I N 4.973 125.621 120.570 0.129 0.000 2.385 21 I HA 0.287 4.446 4.170 -0.017 0.000 0.294 21 I C 0.595 176.693 176.117 -0.031 0.000 0.988 21 I CA -0.110 61.218 61.300 0.047 0.000 1.265 21 I CB 1.491 39.522 38.000 0.052 0.000 1.388 21 I HN 0.477 nan 8.210 nan 0.000 0.480 22 T N 4.678 119.168 114.554 -0.107 0.000 3.240 22 T HA 0.363 4.703 4.350 -0.017 0.000 0.248 22 T C 0.638 175.264 174.700 -0.124 0.000 0.929 22 T CA -0.097 61.954 62.100 -0.082 0.000 0.939 22 T CB -0.149 68.695 68.868 -0.039 0.000 1.114 22 T HN 0.971 nan 8.240 nan 0.000 0.558 23 G N -0.190 108.532 108.800 -0.130 0.000 4.657 23 G HA2 0.211 4.161 3.960 -0.017 0.000 0.224 23 G HA3 0.211 4.161 3.960 -0.017 0.000 0.224 23 G C 0.477 175.309 174.900 -0.113 0.000 1.018 23 G CA -0.284 44.744 45.100 -0.120 0.000 1.236 23 G HN 0.430 nan 8.290 nan 0.000 0.677 24 G N 0.052 108.808 108.800 -0.075 0.000 3.782 24 G HA2 0.557 4.506 3.960 -0.017 0.000 0.288 24 G HA3 0.557 4.506 3.960 -0.017 0.000 0.288 24 G C 0.870 175.709 174.900 -0.102 0.000 1.300 24 G CA 1.003 46.061 45.100 -0.071 0.000 1.261 24 G HN 0.812 nan 8.290 nan 0.000 0.591 25 A N 0.105 122.829 122.820 -0.160 0.000 1.983 25 A HA 0.515 4.825 4.320 -0.017 0.000 0.207 25 A C 2.361 179.627 177.584 -0.530 0.000 1.412 25 A CA 1.401 53.216 52.037 -0.369 0.000 0.750 25 A CB -0.743 18.073 19.000 -0.307 0.000 1.047 25 A HN 0.444 nan 8.150 nan 0.000 0.504 26 G N -0.577 108.063 108.800 -0.267 0.000 2.806 26 G HA2 0.144 4.094 3.960 -0.017 0.000 0.214 26 G HA3 0.144 4.094 3.960 -0.017 0.000 0.214 26 G C 1.167 176.028 174.900 -0.065 0.000 1.331 26 G CA 2.011 47.038 45.100 -0.122 0.000 0.807 26 G HN 1.160 nan 8.290 nan 0.000 0.644 27 G N -0.952 107.816 108.800 -0.053 0.000 2.789 27 G HA2 0.188 4.138 3.960 -0.017 0.000 0.164 27 G HA3 0.188 4.138 3.960 -0.017 0.000 0.164 27 G C 1.556 176.446 174.900 -0.016 0.000 1.279 27 G CA 0.460 45.547 45.100 -0.023 0.000 0.741 27 G HN 0.267 nan 8.290 nan 0.000 0.685 28 I N 1.976 122.547 120.570 0.003 0.000 2.127 28 I HA -0.072 4.088 4.170 -0.017 0.000 0.241 28 I C 3.026 179.175 176.117 0.053 0.000 1.075 28 I CA 1.510 62.836 61.300 0.043 0.000 1.334 28 I CB -0.447 37.609 38.000 0.094 0.000 1.040 28 I HN 0.290 nan 8.210 nan 0.000 0.405 29 G N 0.994 109.810 108.800 0.025 0.000 2.532 29 G HA2 -0.281 3.668 3.960 -0.017 0.000 0.222 29 G HA3 -0.281 3.668 3.960 -0.017 0.000 0.222 29 G C 1.317 176.197 174.900 -0.033 0.000 1.102 29 G CA 1.372 46.472 45.100 -0.001 0.000 0.742 29 G HN 0.699 nan 8.290 nan 0.000 0.577 30 E N -0.782 119.382 120.200 -0.059 0.000 2.473 30 E HA 0.059 4.399 4.350 -0.017 0.000 0.204 30 E C 1.960 178.514 176.600 -0.076 0.000 0.994 30 E CA 0.797 57.152 56.400 -0.075 0.000 0.945 30 E CB -0.097 29.547 29.700 -0.092 0.000 0.990 30 E HN 0.348 nan 8.360 nan 0.000 0.493 31 T N -1.374 113.137 114.554 -0.072 0.000 3.044 31 T HA -0.004 4.336 4.350 -0.017 0.000 0.255 31 T C 1.909 176.523 174.700 -0.144 0.000 1.073 31 T CA 0.937 62.986 62.100 -0.084 0.000 1.125 31 T CB -0.273 68.562 68.868 -0.055 0.000 0.908 31 T HN 0.029 nan 8.240 nan 0.000 0.480 32 T N 2.134 116.586 114.554 -0.170 0.000 2.915 32 T HA 0.156 4.495 4.350 -0.017 0.000 0.269 32 T C 2.382 176.719 174.700 -0.605 0.000 1.071 32 T CA 0.974 62.842 62.100 -0.386 0.000 1.132 32 T CB -0.447 68.226 68.868 -0.325 0.000 0.878 32 T HN 0.541 nan 8.240 nan 0.000 0.479 33 A N 1.679 124.316 122.820 -0.305 0.000 1.874 33 A HA 0.063 4.373 4.320 -0.017 0.000 0.214 33 A C 2.221 179.744 177.584 -0.101 0.000 1.189 33 A CA 1.372 53.294 52.037 -0.192 0.000 0.615 33 A CB -0.446 18.509 19.000 -0.075 0.000 0.830 33 A HN 0.395 nan 8.150 nan 0.000 0.443 34 K N -0.940 119.401 120.400 -0.099 0.000 2.209 34 K HA -0.093 4.216 4.320 -0.017 0.000 0.204 34 K C 1.777 178.311 176.600 -0.110 0.000 1.048 34 K CA 1.127 57.370 56.287 -0.074 0.000 0.940 34 K CB -0.195 32.262 32.500 -0.072 0.000 0.729 34 K HN 0.343 nan 8.250 nan 0.000 0.451 35 L N 0.051 121.169 121.223 -0.175 0.000 2.049 35 L HA -0.051 4.278 4.340 -0.017 0.000 0.203 35 L C 1.775 178.547 176.870 -0.163 0.000 1.074 35 L CA 1.565 56.230 54.840 -0.293 0.000 0.749 35 L CB -0.553 41.333 42.059 -0.289 0.000 0.907 35 L HN 0.075 nan 8.230 nan 0.000 0.439 36 F N -0.535 119.323 119.950 -0.153 0.000 2.126 36 F HA -0.164 4.354 4.527 -0.016 0.000 0.299 36 F C 2.560 178.349 175.800 -0.018 0.000 1.096 36 F CA 1.209 59.186 58.000 -0.039 0.000 1.255 36 F CB -1.442 37.557 39.000 -0.000 0.000 0.997 36 F HN -0.087 nan 8.300 nan 0.000 0.479 37 V N -0.458 119.549 119.914 0.155 0.000 2.970 37 V HA -0.171 3.939 4.120 -0.017 0.000 0.260 37 V C 2.400 178.529 176.094 0.058 0.000 1.100 37 V CA 1.221 63.575 62.300 0.091 0.000 1.122 37 V CB -0.660 31.200 31.823 0.062 0.000 0.721 37 V HN 0.168 nan 8.190 nan 0.000 0.483 38 R N -0.735 119.766 120.500 0.002 0.000 2.080 38 R HA -0.041 4.289 4.340 -0.017 0.000 0.222 38 R C 1.574 177.960 176.300 0.144 0.000 1.107 38 R CA 1.049 57.148 56.100 -0.001 0.000 0.980 38 R CB -0.024 30.194 30.300 -0.137 0.000 0.879 38 R HN 0.443 nan 8.270 nan 0.000 0.439 39 Y N 0.352 120.694 120.300 0.070 0.000 2.471 39 Y HA 0.278 4.819 4.550 -0.015 0.000 0.321 39 Y C 1.086 176.994 175.900 0.014 0.000 1.195 39 Y CA -0.046 58.079 58.100 0.041 0.000 1.272 39 Y CB -0.157 38.331 38.460 0.047 0.000 1.097 39 Y HN 0.358 nan 8.280 nan 0.000 0.507 40 G N -0.282 108.616 108.800 0.163 0.000 2.176 40 G HA2 -0.134 3.816 3.960 -0.017 0.000 0.252 40 G HA3 -0.134 3.816 3.960 -0.017 0.000 0.252 40 G C 0.542 175.470 174.900 0.047 0.000 1.024 40 G CA 0.167 45.318 45.100 0.084 0.000 0.755 40 G HN 0.685 nan 8.290 nan 0.000 0.507 41 A N -0.916 121.937 122.820 0.055 0.000 2.336 41 A HA 0.920 5.229 4.320 -0.017 0.000 0.291 41 A C 0.326 177.905 177.584 -0.008 0.000 1.266 41 A CA -0.065 51.972 52.037 0.001 0.000 0.891 41 A CB 0.748 19.746 19.000 -0.003 0.000 1.366 41 A HN 0.438 nan 8.150 nan 0.000 0.507 42 K N -0.626 119.728 120.400 -0.078 0.000 2.507 42 K HA 0.580 4.890 4.320 -0.017 0.000 0.252 42 K C -1.341 175.196 176.600 -0.105 0.000 0.943 42 K CA -0.185 56.025 56.287 -0.127 0.000 0.808 42 K CB 1.997 34.273 32.500 -0.372 0.000 1.142 42 K HN 0.360 nan 8.250 nan 0.000 0.426 43 V N 2.584 122.522 119.914 0.040 0.000 2.732 43 V HA 0.509 4.619 4.120 -0.017 0.000 0.310 43 V C -0.665 175.527 176.094 0.165 0.000 1.053 43 V CA -0.907 61.462 62.300 0.116 0.000 0.957 43 V CB 2.068 33.979 31.823 0.146 0.000 1.018 43 V HN 0.433 nan 8.190 nan 0.000 0.452 44 V N 4.860 124.875 119.914 0.168 0.000 2.380 44 V HA 0.388 4.498 4.120 -0.017 0.000 0.272 44 V C -0.037 176.129 176.094 0.120 0.000 1.011 44 V CA -0.277 62.117 62.300 0.156 0.000 0.826 44 V CB 1.153 33.067 31.823 0.153 0.000 1.040 44 V HN 0.670 nan 8.190 nan 0.000 0.441 45 I N 3.437 124.088 120.570 0.135 0.000 2.892 45 I HA 0.372 4.532 4.170 -0.017 0.000 0.287 45 I C 0.783 176.971 176.117 0.119 0.000 1.205 45 I CA 0.852 62.235 61.300 0.137 0.000 1.409 45 I CB 1.080 39.184 38.000 0.173 0.000 1.367 45 I HN 0.688 nan 8.210 nan 0.000 0.597 46 A N 4.697 127.563 122.820 0.076 0.000 3.005 46 A HA 0.453 4.762 4.320 -0.017 0.000 0.308 46 A C -1.055 176.509 177.584 -0.034 0.000 1.173 46 A CA -0.501 51.508 52.037 -0.046 0.000 0.796 46 A CB 0.227 19.192 19.000 -0.059 0.000 1.325 46 A HN 0.664 nan 8.150 nan 0.000 0.467 47 D N 0.395 120.852 120.400 0.096 0.000 2.450 47 D HA 0.606 5.236 4.640 -0.017 0.000 0.238 47 D C 1.669 177.970 176.300 0.002 0.000 1.020 47 D CA -0.530 53.530 54.000 0.100 0.000 1.010 47 D CB 1.316 42.235 40.800 0.198 0.000 1.342 47 D HN 0.320 nan 8.370 nan 0.000 0.530 48 I N -0.814 119.669 120.570 -0.145 0.000 2.406 48 I HA 0.161 4.320 4.170 -0.017 0.000 0.249 48 I C 1.193 177.369 176.117 0.098 0.000 1.122 48 I CA 0.208 61.287 61.300 -0.368 0.000 1.431 48 I CB -0.452 37.405 38.000 -0.238 0.000 1.087 48 I HN 0.193 nan 8.210 nan 0.000 0.424 49 A N 3.111 126.011 122.820 0.134 0.000 3.076 49 A HA 0.016 4.326 4.320 -0.017 0.000 0.269 49 A C 1.041 178.693 177.584 0.112 0.000 1.916 49 A CA 0.403 52.523 52.037 0.138 0.000 1.492 49 A CB -1.392 17.660 19.000 0.086 0.000 1.000 49 A HN 0.666 nan 8.150 nan 0.000 0.615 50 D N 0.467 121.026 120.400 0.264 0.000 2.242 50 D HA -0.268 4.362 4.640 -0.017 0.000 0.190 50 D C 0.629 176.857 176.300 -0.120 0.000 1.012 50 D CA 2.162 56.297 54.000 0.225 0.000 0.875 50 D CB -0.144 40.865 40.800 0.349 0.000 0.922 50 D HN 0.425 nan 8.370 nan 0.000 0.448 51 D N -2.041 118.334 120.400 -0.041 0.000 2.328 51 D HA 0.011 4.640 4.640 -0.017 0.000 0.221 51 D C 0.977 177.250 176.300 -0.044 0.000 1.072 51 D CA 0.322 54.287 54.000 -0.057 0.000 0.850 51 D CB 0.271 41.062 40.800 -0.015 0.000 0.922 51 D HN 0.359 nan 8.370 nan 0.000 0.516 52 H N -0.929 118.020 119.070 -0.203 0.000 2.258 52 H HA 0.217 4.757 4.556 -0.025 0.000 0.250 52 H C 1.947 177.102 175.328 -0.288 0.000 0.908 52 H CA 1.358 57.299 56.048 -0.178 0.000 1.096 52 H CB -0.178 29.518 29.762 -0.109 0.000 1.422 52 H HN 0.026 nan 8.280 nan 0.000 0.469 53 G N 0.261 108.814 108.800 -0.411 0.000 2.568 53 G HA2 -0.281 3.669 3.960 -0.017 0.000 0.220 53 G HA3 -0.281 3.669 3.960 -0.017 0.000 0.220 53 G C 1.499 175.871 174.900 -0.881 0.000 1.104 53 G CA 1.307 46.000 45.100 -0.679 0.000 0.738 53 G HN 0.498 nan 8.290 nan 0.000 0.574 54 Q N -0.942 118.408 119.800 -0.750 0.000 2.214 54 Q HA 0.159 4.489 4.340 -0.017 0.000 0.229 54 Q C 1.240 177.147 176.000 -0.155 0.000 0.835 54 Q CA -0.097 55.489 55.803 -0.362 0.000 0.953 54 Q CB 0.416 29.013 28.738 -0.234 0.000 1.131 54 Q HN 0.135 nan 8.270 nan 0.000 0.501 55 K N -0.285 120.045 120.400 -0.118 0.000 2.520 55 K HA 0.182 4.492 4.320 -0.017 0.000 0.205 55 K C 0.539 177.144 176.600 0.008 0.000 1.035 55 K CA 0.142 56.412 56.287 -0.029 0.000 1.188 55 K CB 0.892 33.390 32.500 -0.004 0.000 0.894 55 K HN 0.058 nan 8.250 nan 0.000 0.497 56 V N -1.108 118.781 119.914 -0.041 0.000 3.029 56 V HA -0.090 4.020 4.120 -0.017 0.000 0.230 56 V C 1.842 177.918 176.094 -0.030 0.000 1.254 56 V CA 0.467 62.738 62.300 -0.048 0.000 1.276 56 V CB 0.196 31.933 31.823 -0.142 0.000 1.080 56 V HN 0.254 nan 8.190 nan 0.000 0.495 57 C N 1.547 120.829 119.300 -0.030 0.000 2.446 57 C HA -0.054 4.395 4.460 -0.017 0.000 0.279 57 C C 2.577 177.582 174.990 0.025 0.000 1.366 57 C CA 1.421 60.455 59.018 0.026 0.000 1.763 57 C CB -1.510 26.282 27.740 0.088 0.000 1.929 57 C HN 0.862 nan 8.230 nan 0.000 0.509 58 N N 2.242 120.945 118.700 0.005 0.000 2.409 58 N HA -0.105 4.625 4.740 -0.017 0.000 0.179 58 N C -0.090 175.426 175.510 0.010 0.000 1.032 58 N CA 1.145 54.201 53.050 0.011 0.000 0.898 58 N CB -0.361 38.127 38.487 0.001 0.000 0.971 58 N HN 0.738 nan 8.380 nan 0.000 0.441 59 N N -0.708 117.995 118.700 0.005 0.000 2.648 59 N HA 0.395 5.125 4.740 -0.017 0.000 0.261 59 N C -0.754 174.759 175.510 0.004 0.000 1.138 59 N CA -0.656 52.397 53.050 0.006 0.000 0.804 59 N CB 1.303 39.792 38.487 0.004 0.000 1.237 59 N HN 0.212 nan 8.380 nan 0.000 0.532 60 I N -0.886 119.689 120.570 0.008 0.000 3.527 60 I HA 0.324 4.484 4.170 -0.017 0.000 0.264 60 I C 0.464 176.590 176.117 0.015 0.000 1.042 60 I CA -0.146 61.158 61.300 0.007 0.000 1.433 60 I CB 0.391 38.395 38.000 0.006 0.000 2.059 60 I HN 0.558 nan 8.210 nan 0.000 0.354 61 G N 0.708 109.523 108.800 0.025 0.000 2.682 61 G HA2 0.504 4.453 3.960 -0.017 0.000 0.303 61 G HA3 0.504 4.453 3.960 -0.017 0.000 0.303 61 G C -1.383 173.539 174.900 0.037 0.000 1.341 61 G CA 0.113 45.232 45.100 0.031 0.000 0.784 61 G HN 0.140 nan 8.290 nan 0.000 0.497 62 S N 0.175 115.899 115.700 0.040 0.000 2.438 62 S HA 0.480 4.940 4.470 -0.017 0.000 0.293 62 S C -2.051 172.582 174.600 0.055 0.000 1.141 62 S CA -1.199 57.027 58.200 0.042 0.000 1.080 62 S CB 2.118 65.339 63.200 0.035 0.000 0.978 62 S HN 0.234 nan 8.310 nan 0.000 0.479 63 P HA -0.181 nan 4.420 nan 0.000 0.222 63 P C 1.125 178.483 177.300 0.096 0.000 1.142 63 P CA 1.121 64.266 63.100 0.075 0.000 0.788 63 P CB -0.068 31.670 31.700 0.062 0.000 0.767 64 D N -0.489 119.962 120.400 0.085 0.000 2.158 64 D HA -0.146 4.483 4.640 -0.017 0.000 0.197 64 D C 1.500 177.900 176.300 0.167 0.000 0.995 64 D CA 1.802 55.867 54.000 0.108 0.000 0.846 64 D CB -0.672 40.174 40.800 0.076 0.000 0.941 64 D HN 0.208 nan 8.370 nan 0.000 0.456 65 V N -0.888 119.099 119.914 0.123 0.000 3.085 65 V HA 0.156 4.266 4.120 -0.017 0.000 0.245 65 V C 1.144 177.314 176.094 0.126 0.000 1.114 65 V CA -0.166 62.200 62.300 0.111 0.000 1.108 65 V CB 0.048 31.913 31.823 0.070 0.000 0.798 65 V HN 0.148 nan 8.190 nan 0.000 0.471 66 I N 0.311 120.952 120.570 0.118 0.000 2.503 66 I HA 0.686 4.845 4.170 -0.017 0.000 0.282 66 I C -0.732 175.456 176.117 0.119 0.000 1.059 66 I CA -0.170 61.200 61.300 0.116 0.000 1.081 66 I CB 0.973 39.024 38.000 0.085 0.000 1.210 66 I HN 0.091 nan 8.210 nan 0.000 0.450 67 S N 5.413 121.199 115.700 0.143 0.000 2.568 67 S HA 0.792 5.252 4.470 -0.017 0.000 0.302 67 S C -1.171 173.542 174.600 0.189 0.000 1.082 67 S CA -0.337 57.948 58.200 0.142 0.000 1.009 67 S CB 2.097 65.355 63.200 0.096 0.000 1.069 67 S HN 0.403 nan 8.310 nan 0.000 0.500 68 F N 3.371 123.342 119.950 0.035 0.000 2.470 68 F HA 0.794 5.327 4.527 0.011 0.000 0.329 68 F C -0.989 174.832 175.800 0.035 0.000 1.072 68 F CA -0.878 57.140 58.000 0.031 0.000 0.989 68 F CB 1.542 40.560 39.000 0.031 0.000 1.193 68 F HN 0.315 nan 8.300 nan 0.000 0.481 69 V N 4.429 123.825 119.914 -0.865 0.000 2.624 69 V HA 0.108 4.218 4.120 -0.017 0.000 0.294 69 V C -1.001 174.639 176.094 -0.758 0.000 1.077 69 V CA -0.833 61.097 62.300 -0.617 0.000 0.905 69 V CB 1.105 32.768 31.823 -0.266 0.000 1.025 69 V HN 0.830 nan 8.190 nan 0.000 0.440 70 H N 3.387 122.024 119.070 -0.720 0.000 3.107 70 H HA 0.328 4.871 4.556 -0.021 0.000 0.301 70 H C -0.238 174.965 175.328 -0.210 0.000 0.981 70 H CA 1.080 56.904 56.048 -0.373 0.000 1.443 70 H CB 0.419 30.092 29.762 -0.148 0.000 1.479 70 H HN 0.751 nan 8.280 nan 0.000 0.564 71 C N 4.724 123.852 119.300 -0.287 0.000 2.898 71 C HA 0.337 4.787 4.460 -0.017 0.000 0.304 71 C C -1.014 173.834 174.990 -0.236 0.000 1.237 71 C CA -0.711 58.196 59.018 -0.185 0.000 1.529 71 C CB 1.749 29.401 27.740 -0.146 0.000 2.021 71 C HN 0.941 nan 8.230 nan 0.000 0.474 72 D N 1.645 121.977 120.400 -0.114 0.000 2.328 72 D HA 0.147 4.777 4.640 -0.017 0.000 0.243 72 D C 0.783 177.073 176.300 -0.018 0.000 1.324 72 D CA -0.099 53.855 54.000 -0.076 0.000 0.966 72 D CB 1.627 42.411 40.800 -0.027 0.000 1.324 72 D HN 0.481 nan 8.370 nan 0.000 0.549 73 V N 1.412 121.319 119.914 -0.012 0.000 3.026 73 V HA -0.128 3.981 4.120 -0.017 0.000 0.265 73 V C 1.778 177.913 176.094 0.069 0.000 1.121 73 V CA 1.825 64.143 62.300 0.031 0.000 1.142 73 V CB -1.379 30.460 31.823 0.027 0.000 0.730 73 V HN 0.514 nan 8.190 nan 0.000 0.503 74 T N -1.491 113.097 114.554 0.055 0.000 3.155 74 T HA 0.103 4.442 4.350 -0.017 0.000 0.264 74 T C 0.528 175.291 174.700 0.106 0.000 1.160 74 T CA 0.703 62.855 62.100 0.087 0.000 1.075 74 T CB -0.330 68.573 68.868 0.059 0.000 0.921 74 T HN 0.636 nan 8.240 nan 0.000 0.533 75 K N 0.596 121.046 120.400 0.083 0.000 2.427 75 K HA 0.257 4.567 4.320 -0.017 0.000 0.252 75 K C 0.198 176.836 176.600 0.063 0.000 0.931 75 K CA -0.626 55.703 56.287 0.071 0.000 0.793 75 K CB 2.122 34.650 32.500 0.046 0.000 1.211 75 K HN -0.171 nan 8.250 nan 0.000 0.426 76 D N 2.034 122.474 120.400 0.066 0.000 2.249 76 D HA -0.128 4.502 4.640 -0.017 0.000 0.205 76 D C 1.081 177.352 176.300 -0.049 0.000 0.962 76 D CA 1.009 55.043 54.000 0.056 0.000 0.860 76 D CB 0.779 41.645 40.800 0.111 0.000 0.955 76 D HN 0.690 nan 8.370 nan 0.000 0.505 77 E N 0.492 120.674 120.200 -0.031 0.000 2.285 77 E HA -0.142 4.198 4.350 -0.017 0.000 0.194 77 E C 1.317 177.871 176.600 -0.077 0.000 0.997 77 E CA 0.641 57.007 56.400 -0.056 0.000 0.845 77 E CB -0.279 29.408 29.700 -0.021 0.000 0.782 77 E HN 0.267 nan 8.360 nan 0.000 0.491 78 D N 0.960 121.328 120.400 -0.054 0.000 2.137 78 D HA -0.038 4.591 4.640 -0.017 0.000 0.202 78 D C 2.078 178.324 176.300 -0.089 0.000 0.970 78 D CA 0.970 54.940 54.000 -0.051 0.000 0.837 78 D CB 0.481 41.273 40.800 -0.014 0.000 0.981 78 D HN 0.080 nan 8.370 nan 0.000 0.475 79 V N 1.121 120.972 119.914 -0.104 0.000 2.809 79 V HA -0.155 3.955 4.120 -0.017 0.000 0.256 79 V C 2.418 178.310 176.094 -0.336 0.000 1.080 79 V CA 0.979 63.204 62.300 -0.126 0.000 1.102 79 V CB -0.388 31.441 31.823 0.011 0.000 0.705 79 V HN 0.017 nan 8.190 nan 0.000 0.475 80 R N 1.636 121.847 120.500 -0.483 0.000 2.066 80 R HA -0.085 4.245 4.340 -0.017 0.000 0.232 80 R C 1.194 177.361 176.300 -0.221 0.000 1.131 80 R CA 1.548 57.342 56.100 -0.511 0.000 0.955 80 R CB -0.322 29.775 30.300 -0.339 0.000 0.851 80 R HN 0.585 nan 8.270 nan 0.000 0.432 81 N N -0.235 118.374 118.700 -0.151 0.000 2.589 81 N HA 0.275 5.005 4.740 -0.017 0.000 0.232 81 N C -0.396 175.064 175.510 -0.082 0.000 1.015 81 N CA -0.138 52.857 53.050 -0.093 0.000 0.931 81 N CB 0.859 39.304 38.487 -0.070 0.000 1.150 81 N HN 0.248 nan 8.380 nan 0.000 0.512 82 L N 2.725 123.906 121.223 -0.069 0.000 1.231 82 L HA 0.086 4.415 4.340 -0.017 0.000 0.068 82 L C 0.255 177.111 176.870 -0.024 0.000 1.471 82 L CA 0.504 55.312 54.840 -0.054 0.000 1.150 82 L CB -0.539 41.487 42.059 -0.055 0.000 2.354 82 L HN 0.222 nan 8.230 nan 0.000 0.450 83 V N 1.415 121.318 119.914 -0.020 0.000 2.244 83 V HA -0.166 3.944 4.120 -0.017 0.000 0.244 83 V C 2.011 178.106 176.094 0.003 0.000 1.042 83 V CA 2.421 64.727 62.300 0.010 0.000 1.006 83 V CB -0.748 31.097 31.823 0.037 0.000 0.641 83 V HN 0.510 nan 8.190 nan 0.000 0.446 84 D N 0.081 120.470 120.400 -0.017 0.000 2.218 84 D HA -0.114 4.516 4.640 -0.017 0.000 0.204 84 D C 2.041 178.330 176.300 -0.018 0.000 0.976 84 D CA 1.814 55.805 54.000 -0.015 0.000 0.853 84 D CB -0.095 40.689 40.800 -0.027 0.000 0.939 84 D HN 0.488 nan 8.370 nan 0.000 0.481 85 T N -1.267 113.271 114.554 -0.027 0.000 3.060 85 T HA -0.010 4.330 4.350 -0.017 0.000 0.249 85 T C 1.781 176.459 174.700 -0.036 0.000 1.079 85 T CA 0.366 62.444 62.100 -0.037 0.000 1.013 85 T CB 0.543 69.382 68.868 -0.048 0.000 0.975 85 T HN 0.028 nan 8.240 nan 0.000 0.518 86 T N 1.936 116.491 114.554 0.002 0.000 2.770 86 T HA 0.089 4.429 4.350 -0.017 0.000 0.258 86 T C 1.939 176.669 174.700 0.050 0.000 1.039 86 T CA 0.578 62.711 62.100 0.055 0.000 1.143 86 T CB -0.430 68.501 68.868 0.106 0.000 0.866 86 T HN 0.330 nan 8.240 nan 0.000 0.428 87 I N 1.537 122.129 120.570 0.037 0.000 2.300 87 I HA -0.229 3.931 4.170 -0.017 0.000 0.252 87 I C 2.695 178.819 176.117 0.012 0.000 1.119 87 I CA 1.489 62.807 61.300 0.031 0.000 1.384 87 I CB -0.400 37.610 38.000 0.017 0.000 1.062 87 I HN 0.264 nan 8.210 nan 0.000 0.426 88 A N -0.030 122.781 122.820 -0.015 0.000 2.030 88 A HA -0.100 4.209 4.320 -0.017 0.000 0.215 88 A C 2.332 179.870 177.584 -0.076 0.000 1.164 88 A CA 0.894 52.911 52.037 -0.035 0.000 0.697 88 A CB -0.212 18.767 19.000 -0.035 0.000 0.827 88 A HN 0.297 nan 8.150 nan 0.000 0.457 89 K N -0.742 119.567 120.400 -0.152 0.000 2.044 89 K HA -0.037 4.273 4.320 -0.017 0.000 0.204 89 K C -0.206 176.189 176.600 -0.342 0.000 1.049 89 K CA 0.907 56.996 56.287 -0.330 0.000 0.945 89 K CB 0.001 32.150 32.500 -0.584 0.000 0.724 89 K HN 0.601 nan 8.250 nan 0.000 0.440 90 H N -1.566 117.511 119.070 0.011 0.000 2.589 90 H HA 0.169 4.714 4.556 -0.019 0.000 0.351 90 H C 0.103 175.435 175.328 0.007 0.000 1.074 90 H CA -0.517 55.538 56.048 0.011 0.000 1.203 90 H CB 1.794 31.565 29.762 0.016 0.000 1.558 90 H HN 0.300 nan 8.280 nan 0.000 0.522 91 G N 2.924 111.788 108.800 0.108 0.000 3.194 91 G HA2 -0.045 3.905 3.960 -0.017 0.000 0.208 91 G HA3 -0.045 3.905 3.960 -0.017 0.000 0.208 91 G C 0.457 175.388 174.900 0.051 0.000 1.240 91 G CA 0.312 45.447 45.100 0.060 0.000 1.044 91 G HN 0.598 nan 8.290 nan 0.000 0.495 92 K N -1.571 118.866 120.400 0.063 0.000 2.842 92 K HA 0.249 4.559 4.320 -0.017 0.000 0.293 92 K C -2.313 174.309 176.600 0.035 0.000 1.068 92 K CA -1.000 55.308 56.287 0.035 0.000 0.827 92 K CB 0.357 32.865 32.500 0.013 0.000 1.524 92 K HN 0.155 nan 8.250 nan 0.000 0.368 93 L N 2.383 123.614 121.223 0.013 0.000 2.462 93 L HA 0.342 4.672 4.340 -0.017 0.000 0.255 93 L C 0.334 177.193 176.870 -0.018 0.000 1.076 93 L CA -0.270 54.573 54.840 0.006 0.000 0.920 93 L CB 0.848 42.915 42.059 0.013 0.000 1.214 93 L HN 0.635 nan 8.230 nan 0.000 0.472 94 D N 3.767 124.147 120.400 -0.033 0.000 2.077 94 D HA -0.027 4.602 4.640 -0.017 0.000 0.196 94 D C 0.479 176.744 176.300 -0.057 0.000 0.986 94 D CA 1.545 55.514 54.000 -0.052 0.000 0.829 94 D CB 0.327 41.084 40.800 -0.072 0.000 0.983 94 D HN 0.381 nan 8.370 nan 0.000 0.453 95 I N -0.043 120.497 120.570 -0.051 0.000 2.441 95 I HA 0.339 4.498 4.170 -0.017 0.000 0.295 95 I C -0.425 175.716 176.117 0.040 0.000 0.994 95 I CA -0.779 60.500 61.300 -0.035 0.000 1.144 95 I CB 2.017 39.963 38.000 -0.091 0.000 1.314 95 I HN -0.208 nan 8.210 nan 0.000 0.445 96 M N 7.106 126.738 119.600 0.053 0.000 1.998 96 M HA 0.387 4.856 4.480 -0.017 0.000 0.289 96 M C -1.205 175.212 176.300 0.194 0.000 0.886 96 M CA -0.566 54.794 55.300 0.101 0.000 0.853 96 M CB 0.586 33.200 32.600 0.023 0.000 1.462 96 M HN 0.442 nan 8.290 nan 0.000 0.375 97 F N 3.187 123.209 119.950 0.119 0.000 2.538 97 F HA 0.527 5.043 4.527 -0.019 0.000 0.382 97 F C 0.746 176.632 175.800 0.144 0.000 1.069 97 F CA -0.353 57.736 58.000 0.147 0.000 1.138 97 F CB 0.224 39.345 39.000 0.201 0.000 1.068 97 F HN 0.653 nan 8.300 nan 0.000 0.556 98 G N 6.434 115.362 108.800 0.213 0.000 4.649 98 G HA2 0.020 3.970 3.960 -0.017 0.000 0.312 98 G HA3 0.020 3.970 3.960 -0.017 0.000 0.312 98 G C 0.996 175.875 174.900 -0.034 0.000 1.403 98 G CA -0.470 44.713 45.100 0.139 0.000 1.248 98 G HN 0.640 nan 8.290 nan 0.000 0.581 99 N N 0.851 119.262 118.700 -0.481 0.000 2.048 99 N HA -0.211 4.519 4.740 -0.017 0.000 0.197 99 N C 1.330 176.735 175.510 -0.175 0.000 1.048 99 N CA 1.512 54.325 53.050 -0.394 0.000 0.887 99 N CB -0.476 37.680 38.487 -0.551 0.000 1.081 99 N HN 0.354 nan 8.380 nan 0.000 0.512 100 V N -0.266 119.553 119.914 -0.159 0.000 4.341 100 V HA -0.024 4.086 4.120 -0.017 0.000 0.497 100 V C 0.080 176.135 176.094 -0.065 0.000 0.698 100 V CA 1.078 63.320 62.300 -0.097 0.000 1.918 100 V CB -0.997 30.778 31.823 -0.080 0.000 2.267 100 V HN 0.779 nan 8.190 nan 0.000 0.506 101 G N 4.860 113.641 108.800 -0.030 0.000 2.299 101 G HA2 0.503 4.453 3.960 -0.017 0.000 0.312 101 G HA3 0.503 4.453 3.960 -0.017 0.000 0.312 101 G C -1.380 173.549 174.900 0.049 0.000 1.654 101 G CA -0.075 45.038 45.100 0.021 0.000 0.912 101 G HN 1.129 nan 8.290 nan 0.000 0.667 102 V N 2.229 122.183 119.914 0.066 0.000 2.612 102 V HA 0.834 4.944 4.120 -0.017 0.000 0.301 102 V C 0.244 176.406 176.094 0.115 0.000 1.046 102 V CA -0.544 61.787 62.300 0.051 0.000 0.946 102 V CB 1.433 33.266 31.823 0.016 0.000 1.003 102 V HN 0.774 nan 8.190 nan 0.000 0.459 103 L N 1.355 122.569 121.223 -0.015 0.000 2.393 103 L HA 0.648 4.977 4.340 -0.017 0.000 0.260 103 L C 0.053 176.861 176.870 -0.104 0.000 1.002 103 L CA -0.685 54.071 54.840 -0.140 0.000 0.818 103 L CB 1.786 43.565 42.059 -0.467 0.000 1.369 103 L HN 0.448 nan 8.230 nan 0.000 0.412 104 S N 0.102 115.742 115.700 -0.101 0.000 2.561 104 S HA 0.140 4.600 4.470 -0.017 0.000 0.294 104 S C 0.649 175.210 174.600 -0.066 0.000 1.294 104 S CA 0.557 58.712 58.200 -0.074 0.000 1.055 104 S CB 0.137 63.292 63.200 -0.074 0.000 0.819 104 S HN 0.877 nan 8.310 nan 0.000 0.503 105 T N 0.352 114.879 114.554 -0.046 0.000 3.415 105 T HA 0.440 4.779 4.350 -0.017 0.000 0.282 105 T C -0.309 174.375 174.700 -0.026 0.000 1.007 105 T CA -0.512 61.567 62.100 -0.035 0.000 0.958 105 T CB -0.298 68.555 68.868 -0.026 0.000 1.171 105 T HN 0.607 nan 8.240 nan 0.000 0.500 106 T N -1.362 113.173 114.554 -0.032 0.000 2.868 106 T HA 0.586 4.926 4.350 -0.017 0.000 0.306 106 T C -2.411 172.272 174.700 -0.028 0.000 1.224 106 T CA -1.468 60.614 62.100 -0.029 0.000 1.012 106 T CB 1.497 70.343 68.868 -0.037 0.000 1.221 106 T HN -0.242 nan 8.240 nan 0.000 0.499 107 P HA -0.083 nan 4.420 nan 0.000 0.207 107 P C 0.118 177.464 177.300 0.076 0.000 0.926 107 P CA 1.428 64.538 63.100 0.017 0.000 0.982 107 P CB -0.009 31.703 31.700 0.019 0.000 0.686 108 Y N -4.593 115.633 120.300 -0.124 0.000 2.980 108 Y HA 0.148 4.687 4.550 -0.018 0.000 0.142 108 Y C -0.214 175.499 175.900 -0.312 0.000 0.999 108 Y CA 0.051 58.054 58.100 -0.162 0.000 1.833 108 Y CB -0.284 38.142 38.460 -0.057 0.000 1.290 108 Y HN -0.239 nan 8.280 nan 0.000 0.258 109 S N 3.086 118.696 115.700 -0.150 0.000 2.931 109 S HA -0.059 4.400 4.470 -0.017 0.000 0.342 109 S C 1.206 175.617 174.600 -0.316 0.000 1.220 109 S CA 0.742 58.823 58.200 -0.200 0.000 1.045 109 S CB 0.446 63.651 63.200 0.008 0.000 0.758 109 S HN 0.465 nan 8.310 nan 0.000 0.508 110 I N 5.707 126.081 120.570 -0.327 0.000 2.118 110 I HA -0.241 3.919 4.170 -0.017 0.000 0.241 110 I C 1.956 178.009 176.117 -0.107 0.000 1.070 110 I CA 1.684 62.849 61.300 -0.224 0.000 1.327 110 I CB -0.495 37.480 38.000 -0.041 0.000 1.034 110 I HN 0.834 nan 8.210 nan 0.000 0.405 111 L N -1.249 119.939 121.223 -0.058 0.000 2.046 111 L HA -0.048 4.281 4.340 -0.017 0.000 0.208 111 L C 0.638 177.491 176.870 -0.029 0.000 1.077 111 L CA 1.488 56.311 54.840 -0.027 0.000 0.747 111 L CB -0.742 41.313 42.059 -0.008 0.000 0.896 111 L HN 0.264 nan 8.230 nan 0.000 0.432 112 E N 0.639 120.816 120.200 -0.037 0.000 3.132 112 E HA 0.687 5.027 4.350 -0.017 0.000 0.241 112 E C -1.183 175.394 176.600 -0.039 0.000 1.196 112 E CA -0.132 56.252 56.400 -0.026 0.000 0.869 112 E CB 1.548 31.244 29.700 -0.007 0.000 1.387 112 E HN 0.487 nan 8.360 nan 0.000 0.393 113 A N 1.399 124.183 122.820 -0.059 0.000 2.511 113 A HA 0.599 4.909 4.320 -0.017 0.000 0.292 113 A C -0.044 177.506 177.584 -0.057 0.000 1.045 113 A CA -0.450 51.541 52.037 -0.077 0.000 0.870 113 A CB 0.940 19.845 19.000 -0.159 0.000 1.361 113 A HN 0.463 nan 8.150 nan 0.000 0.396 114 G N 0.388 109.172 108.800 -0.027 0.000 2.563 114 G HA2 0.395 4.344 3.960 -0.017 0.000 0.283 114 G HA3 0.395 4.344 3.960 -0.017 0.000 0.283 114 G C 0.461 175.391 174.900 0.050 0.000 1.309 114 G CA -0.301 44.804 45.100 0.007 0.000 1.022 114 G HN 0.717 nan 8.290 nan 0.000 0.501 115 N N -0.829 117.908 118.700 0.061 0.000 2.573 115 N HA -0.015 4.715 4.740 -0.017 0.000 0.187 115 N C 1.266 176.832 175.510 0.093 0.000 1.107 115 N CA 0.709 53.809 53.050 0.083 0.000 0.918 115 N CB 0.362 38.877 38.487 0.046 0.000 0.966 115 N HN 0.490 nan 8.380 nan 0.000 0.448 116 E N -0.694 119.558 120.200 0.086 0.000 2.712 116 E HA 0.004 4.344 4.350 -0.017 0.000 0.221 116 E C -0.751 175.894 176.600 0.075 0.000 0.943 116 E CA 0.129 56.575 56.400 0.077 0.000 1.259 116 E CB 0.396 30.124 29.700 0.047 0.000 1.167 116 E HN 0.169 nan 8.360 nan 0.000 0.569 117 D N -0.067 120.375 120.400 0.069 0.000 2.895 117 D HA 0.109 4.739 4.640 -0.017 0.000 0.258 117 D C 0.232 176.562 176.300 0.050 0.000 1.311 117 D CA -0.056 53.967 54.000 0.038 0.000 0.843 117 D CB -0.129 40.672 40.800 0.001 0.000 1.055 117 D HN -0.004 nan 8.370 nan 0.000 0.486 118 F N 0.111 120.043 119.950 -0.029 0.000 2.577 118 F HA 0.297 4.813 4.527 -0.017 0.000 0.282 118 F C 1.693 177.457 175.800 -0.060 0.000 0.957 118 F CA 0.277 58.256 58.000 -0.036 0.000 1.168 118 F CB 0.228 39.215 39.000 -0.022 0.000 0.958 118 F HN -0.144 nan 8.300 nan 0.000 0.702 119 K N 0.443 120.967 120.400 0.205 0.000 1.973 119 K HA -0.089 4.220 4.320 -0.017 0.000 0.212 119 K C 1.974 178.575 176.600 0.002 0.000 1.047 119 K CA 1.050 57.389 56.287 0.086 0.000 0.937 119 K CB -0.366 32.185 32.500 0.086 0.000 0.721 119 K HN 0.062 nan 8.250 nan 0.000 0.440 120 R N 0.817 121.332 120.500 0.024 0.000 2.127 120 R HA -0.060 4.270 4.340 -0.017 0.000 0.238 120 R C 1.428 177.699 176.300 -0.047 0.000 1.134 120 R CA 0.729 56.823 56.100 -0.009 0.000 0.975 120 R CB -0.618 29.690 30.300 0.014 0.000 0.865 120 R HN 0.054 nan 8.270 nan 0.000 0.447 121 V N 1.036 120.933 119.914 -0.029 0.000 2.812 121 V HA 0.211 4.320 4.120 -0.017 0.000 0.344 121 V C 0.821 176.880 176.094 -0.059 0.000 1.244 121 V CA 0.113 62.388 62.300 -0.043 0.000 1.447 121 V CB 0.214 32.023 31.823 -0.024 0.000 1.534 121 V HN 0.160 nan 8.190 nan 0.000 0.590 122 M N -0.850 118.652 119.600 -0.163 0.000 1.824 122 M HA 0.185 4.654 4.480 -0.017 0.000 0.252 122 M C 1.480 177.431 176.300 -0.580 0.000 1.108 122 M CA 0.617 55.753 55.300 -0.272 0.000 1.017 122 M CB 0.605 33.057 32.600 -0.248 0.000 1.847 122 M HN 0.302 nan 8.290 nan 0.000 0.652 123 D N 1.026 121.029 120.400 -0.662 0.000 2.088 123 D HA -0.136 4.494 4.640 -0.017 0.000 0.191 123 D C 1.662 177.846 176.300 -0.194 0.000 0.992 123 D CA 2.004 55.679 54.000 -0.542 0.000 0.831 123 D CB -0.084 40.604 40.800 -0.186 0.000 0.973 123 D HN 0.404 nan 8.370 nan 0.000 0.447 124 I N 0.966 121.468 120.570 -0.113 0.000 2.226 124 I HA -0.267 3.893 4.170 -0.017 0.000 0.245 124 I C 1.992 178.067 176.117 -0.069 0.000 1.100 124 I CA 0.956 62.222 61.300 -0.056 0.000 1.374 124 I CB -0.227 37.751 38.000 -0.036 0.000 1.057 124 I HN -0.011 nan 8.210 nan 0.000 0.413 125 N N 0.085 118.727 118.700 -0.097 0.000 2.178 125 N HA -0.033 4.697 4.740 -0.017 0.000 0.189 125 N C 1.810 177.245 175.510 -0.125 0.000 1.048 125 N CA 1.323 54.306 53.050 -0.111 0.000 0.855 125 N CB -0.661 37.762 38.487 -0.107 0.000 1.028 125 N HN 0.105 nan 8.380 nan 0.000 0.441 126 V N 0.546 120.389 119.914 -0.118 0.000 2.283 126 V HA -0.093 4.017 4.120 -0.017 0.000 0.239 126 V C 1.160 177.282 176.094 0.047 0.000 1.035 126 V CA 1.229 63.496 62.300 -0.055 0.000 1.018 126 V CB -1.055 30.765 31.823 -0.004 0.000 0.658 126 V HN 0.422 nan 8.190 nan 0.000 0.459 127 Y N 1.410 121.713 120.300 0.005 0.000 2.873 127 Y HA 0.680 5.220 4.550 -0.017 0.000 0.375 127 Y C 1.055 177.008 175.900 0.088 0.000 1.070 127 Y CA -0.682 57.426 58.100 0.013 0.000 1.644 127 Y CB -0.570 37.854 38.460 -0.061 0.000 1.495 127 Y HN 0.090 nan 8.280 nan 0.000 0.494 128 G N -1.265 107.678 108.800 0.239 0.000 2.818 128 G HA2 0.239 4.189 3.960 -0.017 0.000 0.170 128 G HA3 0.239 4.189 3.960 -0.017 0.000 0.170 128 G C 1.193 176.171 174.900 0.129 0.000 1.345 128 G CA 0.272 45.482 45.100 0.183 0.000 0.861 128 G HN 0.511 nan 8.290 nan 0.000 0.936 129 A N 0.781 123.641 122.820 0.067 0.000 1.930 129 A HA 0.294 4.604 4.320 -0.017 0.000 0.215 129 A C 1.894 179.600 177.584 0.203 0.000 1.176 129 A CA 1.359 53.371 52.037 -0.042 0.000 0.632 129 A CB -0.494 18.255 19.000 -0.419 0.000 0.819 129 A HN 0.466 nan 8.150 nan 0.000 0.445 130 F N 1.280 121.288 119.950 0.097 0.000 2.021 130 F HA -0.311 4.206 4.527 -0.018 0.000 0.297 130 F C 1.934 177.818 175.800 0.139 0.000 1.152 130 F CA 2.348 60.437 58.000 0.149 0.000 1.201 130 F CB -0.730 38.336 39.000 0.110 0.000 0.951 130 F HN 0.169 nan 8.300 nan 0.000 0.504 131 L N -0.134 121.142 121.223 0.088 0.000 2.064 131 L HA -0.339 3.991 4.340 -0.017 0.000 0.216 131 L C 2.379 179.254 176.870 0.009 0.000 1.077 131 L CA 1.593 56.418 54.840 -0.026 0.000 0.766 131 L CB -1.306 40.897 42.059 0.240 0.000 0.890 131 L HN 0.187 nan 8.230 nan 0.000 0.435 132 V N 0.120 120.098 119.914 0.106 0.000 2.282 132 V HA -0.356 3.753 4.120 -0.017 0.000 0.249 132 V C 2.685 178.801 176.094 0.037 0.000 1.057 132 V CA 2.122 64.494 62.300 0.121 0.000 1.032 132 V CB -0.919 31.025 31.823 0.202 0.000 0.645 132 V HN 0.556 nan 8.190 nan 0.000 0.447 133 A N -1.068 121.761 122.820 0.015 0.000 2.067 133 A HA -0.138 4.172 4.320 -0.017 0.000 0.217 133 A C 2.319 179.743 177.584 -0.267 0.000 1.156 133 A CA 1.536 53.506 52.037 -0.111 0.000 0.683 133 A CB -0.335 18.659 19.000 -0.010 0.000 0.808 133 A HN 0.512 nan 8.150 nan 0.000 0.455 134 K N -1.298 118.826 120.400 -0.460 0.000 2.243 134 K HA -0.073 4.236 4.320 -0.017 0.000 0.201 134 K C 1.405 177.643 176.600 -0.603 0.000 1.051 134 K CA 1.072 56.994 56.287 -0.608 0.000 0.970 134 K CB -0.102 31.868 32.500 -0.883 0.000 0.755 134 K HN 0.671 nan 8.250 nan 0.000 0.465 135 H N -0.987 117.992 119.070 -0.152 0.000 2.520 135 H HA 0.178 4.724 4.556 -0.017 0.000 0.279 135 H C 1.739 177.017 175.328 -0.084 0.000 0.990 135 H CA 0.822 56.812 56.048 -0.097 0.000 1.288 135 H CB 0.448 30.172 29.762 -0.064 0.000 1.446 135 H HN 0.253 nan 8.280 nan 0.000 0.538 136 A N 1.057 123.848 122.820 -0.048 0.000 1.872 136 A HA -0.025 4.284 4.320 -0.017 0.000 0.214 136 A C 2.451 179.969 177.584 -0.111 0.000 1.187 136 A CA 1.272 53.273 52.037 -0.060 0.000 0.614 136 A CB -1.011 17.947 19.000 -0.070 0.000 0.826 136 A HN 0.424 nan 8.150 nan 0.000 0.442 137 A N 1.136 123.855 122.820 -0.170 0.000 1.873 137 A HA -0.229 4.081 4.320 -0.017 0.000 0.218 137 A C 2.112 179.580 177.584 -0.194 0.000 1.193 137 A CA 2.300 54.215 52.037 -0.204 0.000 0.629 137 A CB -0.599 18.256 19.000 -0.242 0.000 0.826 137 A HN 0.690 nan 8.150 nan 0.000 0.447 138 R N -0.703 119.688 120.500 -0.181 0.000 2.357 138 R HA 0.095 4.424 4.340 -0.017 0.000 0.202 138 R C 0.700 176.951 176.300 -0.082 0.000 1.047 138 R CA 1.559 57.578 56.100 -0.134 0.000 1.034 138 R CB -0.517 29.712 30.300 -0.119 0.000 0.875 138 R HN 0.255 nan 8.270 nan 0.000 0.473 139 V N -0.354 119.517 119.914 -0.072 0.000 3.572 139 V HA 0.164 4.273 4.120 -0.017 0.000 0.260 139 V C 1.804 177.868 176.094 -0.050 0.000 1.324 139 V CA 0.456 62.730 62.300 -0.043 0.000 1.068 139 V CB 0.053 31.867 31.823 -0.016 0.000 0.837 139 V HN 0.271 nan 8.190 nan 0.000 0.450 140 M N -0.475 119.080 119.600 -0.076 0.000 2.193 140 M HA 0.014 4.484 4.480 -0.017 0.000 0.265 140 M C 2.096 178.347 176.300 -0.081 0.000 1.071 140 M CA 1.877 57.133 55.300 -0.073 0.000 1.140 140 M CB -0.238 32.308 32.600 -0.091 0.000 1.369 140 M HN 0.214 nan 8.290 nan 0.000 0.423 141 I N 0.450 120.930 120.570 -0.150 0.000 2.151 141 I HA -0.242 3.917 4.170 -0.017 0.000 0.243 141 I C -0.575 175.520 176.117 -0.037 0.000 1.080 141 I CA 1.556 62.739 61.300 -0.195 0.000 1.339 141 I CB -1.729 36.032 38.000 -0.399 0.000 1.039 141 I HN 0.133 nan 8.210 nan 0.000 0.409 142 P HA -0.211 nan 4.420 nan 0.000 0.219 142 P C 0.763 178.073 177.300 0.017 0.000 1.144 142 P CA 1.662 64.765 63.100 0.005 0.000 0.806 142 P CB 0.045 31.740 31.700 -0.007 0.000 0.771 143 A N -1.979 120.847 122.820 0.012 0.000 2.431 143 A HA 0.143 4.452 4.320 -0.017 0.000 0.239 143 A C 0.778 178.377 177.584 0.026 0.000 1.230 143 A CA -0.050 51.995 52.037 0.014 0.000 0.928 143 A CB -0.119 18.881 19.000 -0.001 0.000 1.006 143 A HN -0.015 nan 8.150 nan 0.000 0.520 144 K N -0.504 119.929 120.400 0.054 0.000 3.193 144 K HA -0.227 4.083 4.320 -0.017 0.000 0.294 144 K C -0.191 176.436 176.600 0.046 0.000 1.185 144 K CA 1.701 58.040 56.287 0.087 0.000 0.866 144 K CB -1.976 30.570 32.500 0.077 0.000 1.227 144 K HN 0.860 nan 8.250 nan 0.000 0.467 145 K N -0.400 120.007 120.400 0.012 0.000 2.422 145 K HA 0.701 5.011 4.320 -0.017 0.000 0.251 145 K C -0.162 176.418 176.600 -0.034 0.000 0.933 145 K CA -0.350 55.930 56.287 -0.013 0.000 0.798 145 K CB 2.626 35.114 32.500 -0.020 0.000 1.238 145 K HN 0.120 nan 8.250 nan 0.000 0.428 146 G N 0.461 109.230 108.800 -0.051 0.000 2.249 146 G HA2 0.112 4.061 3.960 -0.017 0.000 0.252 146 G HA3 0.112 4.061 3.960 -0.017 0.000 0.252 146 G C -1.633 173.214 174.900 -0.088 0.000 1.697 146 G CA -0.752 44.306 45.100 -0.070 0.000 0.916 146 G HN 0.553 nan 8.290 nan 0.000 0.725 147 S N 0.968 116.608 115.700 -0.100 0.000 2.480 147 S HA 0.741 5.201 4.470 -0.017 0.000 0.286 147 S C 0.326 174.860 174.600 -0.111 0.000 1.180 147 S CA -0.707 57.425 58.200 -0.113 0.000 1.075 147 S CB 0.426 63.553 63.200 -0.123 0.000 0.996 147 S HN 0.560 nan 8.310 nan 0.000 0.487 148 I N 5.764 126.243 120.570 -0.152 0.000 2.330 148 I HA 0.314 4.473 4.170 -0.017 0.000 0.286 148 I C -0.461 175.524 176.117 -0.220 0.000 1.025 148 I CA -0.758 60.410 61.300 -0.219 0.000 1.197 148 I CB 1.477 39.257 38.000 -0.368 0.000 1.358 148 I HN 0.341 nan 8.210 nan 0.000 0.467 149 V N 6.210 126.078 119.914 -0.078 0.000 2.743 149 V HA 0.435 4.544 4.120 -0.017 0.000 0.301 149 V C 0.110 176.311 176.094 0.177 0.000 1.057 149 V CA -0.195 62.141 62.300 0.058 0.000 1.006 149 V CB 1.803 33.711 31.823 0.142 0.000 1.024 149 V HN 0.584 nan 8.190 nan 0.000 0.473 150 F N 0.190 120.267 119.950 0.211 0.000 2.914 150 F HA 0.613 5.129 4.527 -0.019 0.000 0.151 150 F C 0.223 176.180 175.800 0.262 0.000 1.533 150 F CA -0.529 57.579 58.000 0.179 0.000 0.998 150 F CB 1.657 40.716 39.000 0.098 0.000 1.957 150 F HN 0.473 nan 8.300 nan 0.000 0.325 151 T N 0.340 115.108 114.554 0.356 0.000 4.013 151 T HA 0.441 4.781 4.350 -0.017 0.000 0.431 151 T C -0.816 173.937 174.700 0.089 0.000 1.108 151 T CA -0.474 61.770 62.100 0.240 0.000 1.053 151 T CB 0.739 69.726 68.868 0.199 0.000 1.295 151 T HN 0.668 nan 8.240 nan 0.000 0.437 152 A N 2.713 125.573 122.820 0.067 0.000 3.837 152 A HA 1.053 5.363 4.320 -0.017 0.000 0.159 152 A C -0.109 177.478 177.584 0.006 0.000 1.157 152 A CA -0.457 51.575 52.037 -0.008 0.000 0.890 152 A CB 0.776 19.775 19.000 -0.002 0.000 1.553 152 A HN 1.116 nan 8.150 nan 0.000 0.642 153 S N -1.521 114.174 115.700 -0.008 0.000 2.685 153 S HA 0.429 4.888 4.470 -0.017 0.000 0.282 153 S C 0.789 175.422 174.600 0.055 0.000 1.159 153 S CA 0.075 58.305 58.200 0.050 0.000 0.833 153 S CB 0.603 63.865 63.200 0.103 0.000 1.151 153 S HN 1.101 nan 8.310 nan 0.000 0.485 154 I N -1.508 119.120 120.570 0.096 0.000 2.850 154 I HA 0.011 4.170 4.170 -0.017 0.000 0.266 154 I C 1.651 177.882 176.117 0.190 0.000 1.257 154 I CA 1.079 62.444 61.300 0.109 0.000 1.465 154 I CB -0.390 37.708 38.000 0.164 0.000 1.091 154 I HN 0.498 nan 8.210 nan 0.000 0.467 155 S N 0.904 116.718 115.700 0.189 0.000 2.701 155 S HA 0.017 4.476 4.470 -0.017 0.000 0.220 155 S C 1.920 176.679 174.600 0.265 0.000 0.954 155 S CA 0.699 59.039 58.200 0.234 0.000 0.936 155 S CB -0.414 62.912 63.200 0.210 0.000 0.777 155 S HN 0.756 nan 8.310 nan 0.000 0.518 156 S N 0.098 115.892 115.700 0.157 0.000 2.371 156 S HA 0.076 4.536 4.470 -0.017 0.000 0.221 156 S C 1.560 176.164 174.600 0.007 0.000 1.036 156 S CA 0.261 58.509 58.200 0.081 0.000 0.965 156 S CB -0.866 62.354 63.200 0.034 0.000 0.845 156 S HN 0.610 nan 8.310 nan 0.000 0.475 157 F N 2.977 122.885 119.950 -0.071 0.000 2.084 157 F HA -0.069 4.448 4.527 -0.017 0.000 0.296 157 F C 2.270 178.061 175.800 -0.014 0.000 1.111 157 F CA 1.169 59.130 58.000 -0.065 0.000 1.224 157 F CB -0.017 38.991 39.000 0.012 0.000 0.991 157 F HN 0.454 nan 8.300 nan 0.000 0.471 158 T N -3.127 111.601 114.554 0.291 0.000 2.538 158 T HA 0.794 5.133 4.350 -0.017 0.000 0.216 158 T C -0.436 174.414 174.700 0.251 0.000 0.763 158 T CA -0.200 62.045 62.100 0.242 0.000 1.313 158 T CB 0.984 69.976 68.868 0.207 0.000 1.592 158 T HN 0.103 nan 8.240 nan 0.000 0.466 159 A N -0.938 122.002 122.820 0.200 0.000 2.566 159 A HA 1.007 5.317 4.320 -0.017 0.000 0.291 159 A C -0.218 177.480 177.584 0.190 0.000 1.278 159 A CA -0.466 51.679 52.037 0.180 0.000 0.711 159 A CB 1.058 20.134 19.000 0.127 0.000 1.332 159 A HN 2.028 nan 8.150 nan 0.000 0.478 160 G N -0.872 108.038 108.800 0.184 0.000 2.596 160 G HA2 0.469 4.418 3.960 -0.017 0.000 0.296 160 G HA3 0.469 4.418 3.960 -0.017 0.000 0.296 160 G C -1.507 173.479 174.900 0.143 0.000 1.513 160 G CA -0.292 44.902 45.100 0.157 0.000 0.851 160 G HN 0.779 nan 8.290 nan 0.000 0.548 161 E N 0.700 120.900 120.200 0.000 0.000 1.964 161 E HA 0.546 4.885 4.350 -0.017 0.000 0.264 161 E C 1.088 177.415 176.600 -0.455 0.000 1.120 161 E CA 0.621 56.839 56.400 -0.302 0.000 1.061 161 E CB -0.285 29.322 29.700 -0.155 0.000 1.190 161 E HN 0.883 nan 8.360 nan 0.000 0.459 162 G N 1.987 110.482 108.800 -0.508 0.000 4.315 162 G HA2 -0.063 3.887 3.960 -0.017 0.000 0.190 162 G HA3 -0.063 3.887 3.960 -0.017 0.000 0.190 162 G C 0.066 174.939 174.900 -0.044 0.000 1.222 162 G CA 0.077 44.996 45.100 -0.302 0.000 1.019 162 G HN 0.490 nan 8.290 nan 0.000 0.362 163 V N 1.452 121.434 119.914 0.113 0.000 2.585 163 V HA 0.620 4.730 4.120 -0.017 0.000 0.296 163 V C 0.539 176.872 176.094 0.398 0.000 1.035 163 V CA -0.129 62.293 62.300 0.203 0.000 1.084 163 V CB 1.035 32.998 31.823 0.233 0.000 0.953 163 V HN 0.347 nan 8.190 nan 0.000 0.483 164 S N 3.107 118.961 115.700 0.257 0.000 2.564 164 S HA 0.234 4.693 4.470 -0.017 0.000 0.278 164 S C 1.013 175.708 174.600 0.158 0.000 1.333 164 S CA -0.313 57.995 58.200 0.180 0.000 1.048 164 S CB 0.121 63.324 63.200 0.005 0.000 0.900 164 S HN 0.971 nan 8.310 nan 0.000 0.505 165 H N 2.764 121.723 119.070 -0.184 0.000 2.538 165 H HA -0.070 4.476 4.556 -0.018 0.000 0.294 165 H C 1.593 176.731 175.328 -0.317 0.000 1.083 165 H CA 1.077 56.991 56.048 -0.223 0.000 1.233 165 H CB -0.485 29.130 29.762 -0.245 0.000 1.360 165 H HN 0.279 nan 8.280 nan 0.000 0.571 166 V N -1.014 118.709 119.914 -0.318 0.000 2.521 166 V HA -0.133 3.976 4.120 -0.017 0.000 0.239 166 V C 1.961 177.924 176.094 -0.218 0.000 1.053 166 V CA 0.895 62.829 62.300 -0.611 0.000 1.073 166 V CB -0.502 30.865 31.823 -0.760 0.000 0.746 166 V HN 0.288 nan 8.190 nan 0.000 0.476 167 Y N 1.584 121.774 120.300 -0.184 0.000 2.293 167 Y HA -0.203 4.336 4.550 -0.018 0.000 0.291 167 Y C 2.556 178.421 175.900 -0.058 0.000 1.137 167 Y CA 2.111 60.156 58.100 -0.092 0.000 1.202 167 Y CB -0.385 38.044 38.460 -0.052 0.000 0.990 167 Y HN 0.254 nan 8.280 nan 0.000 0.537 168 T N 0.130 114.690 114.554 0.010 0.000 2.746 168 T HA -0.184 4.155 4.350 -0.017 0.000 0.267 168 T C 2.083 176.570 174.700 -0.354 0.000 1.039 168 T CA 1.442 63.471 62.100 -0.119 0.000 1.142 168 T CB -0.634 68.163 68.868 -0.118 0.000 0.866 168 T HN 0.451 nan 8.240 nan 0.000 0.444 169 A N 1.516 124.186 122.820 -0.250 0.000 1.970 169 A HA -0.024 4.286 4.320 -0.017 0.000 0.216 169 A C 2.585 180.130 177.584 -0.066 0.000 1.170 169 A CA 1.816 53.749 52.037 -0.173 0.000 0.645 169 A CB -0.808 18.178 19.000 -0.024 0.000 0.816 169 A HN 0.610 nan 8.150 nan 0.000 0.447 170 T N -3.562 110.934 114.554 -0.098 0.000 3.010 170 T HA 0.109 4.449 4.350 -0.017 0.000 0.252 170 T C 0.821 175.450 174.700 -0.119 0.000 1.047 170 T CA 0.373 62.428 62.100 -0.075 0.000 1.140 170 T CB -0.038 68.778 68.868 -0.088 0.000 0.885 170 T HN 0.067 nan 8.240 nan 0.000 0.464 171 K N 1.593 121.854 120.400 -0.231 0.000 2.333 171 K HA 0.333 4.643 4.320 -0.017 0.000 0.241 171 K C -0.591 176.018 176.600 0.015 0.000 1.193 171 K CA -0.004 56.153 56.287 -0.217 0.000 1.142 171 K CB 0.393 32.603 32.500 -0.484 0.000 1.731 171 K HN 0.482 nan 8.250 nan 0.000 0.344 172 H N -0.592 118.429 119.070 -0.081 0.000 1.785 172 H HA 0.156 4.702 4.556 -0.018 0.000 0.135 172 H C 1.349 176.681 175.328 0.006 0.000 1.141 172 H CA 0.858 56.901 56.048 -0.009 0.000 1.104 172 H CB -0.047 29.721 29.762 0.009 0.000 0.672 172 H HN 0.304 nan 8.280 nan 0.000 0.274 173 A N 0.876 123.782 122.820 0.143 0.000 2.125 173 A HA -0.027 4.283 4.320 -0.017 0.000 0.219 173 A C 1.418 179.023 177.584 0.035 0.000 1.156 173 A CA 1.568 53.654 52.037 0.081 0.000 0.671 173 A CB -0.649 18.392 19.000 0.067 0.000 0.794 173 A HN 0.198 nan 8.150 nan 0.000 0.459 174 V N -0.608 119.293 119.914 -0.022 0.000 3.623 174 V HA -0.013 4.096 4.120 -0.017 0.000 0.274 174 V C 1.487 177.596 176.094 0.025 0.000 1.244 174 V CA 1.213 63.449 62.300 -0.107 0.000 1.182 174 V CB -0.214 31.474 31.823 -0.224 0.000 0.925 174 V HN 0.550 nan 8.190 nan 0.000 0.462 175 L N -0.579 120.685 121.223 0.069 0.000 2.966 175 L HA 0.515 4.844 4.340 -0.017 0.000 0.262 175 L C 1.828 178.760 176.870 0.104 0.000 1.165 175 L CA 1.169 56.069 54.840 0.101 0.000 0.978 175 L CB 0.211 42.312 42.059 0.069 0.000 1.337 175 L HN 0.150 nan 8.230 nan 0.000 0.563 176 G N 0.523 109.384 108.800 0.100 0.000 2.499 176 G HA2 -0.028 3.921 3.960 -0.017 0.000 0.213 176 G HA3 -0.028 3.921 3.960 -0.017 0.000 0.213 176 G C 0.875 175.850 174.900 0.125 0.000 1.230 176 G CA 0.573 45.732 45.100 0.098 0.000 0.813 176 G HN 0.216 nan 8.290 nan 0.000 0.542 177 L N 1.568 122.888 121.223 0.161 0.000 2.955 177 L HA 0.476 4.806 4.340 -0.017 0.000 0.238 177 L C -0.266 176.781 176.870 0.294 0.000 1.359 177 L CA 0.565 55.536 54.840 0.218 0.000 1.214 177 L CB -0.875 41.338 42.059 0.256 0.000 1.600 177 L HN 0.065 nan 8.230 nan 0.000 0.442 178 T N -2.822 111.864 114.554 0.219 0.000 3.412 178 T HA 0.054 4.394 4.350 -0.017 0.000 0.305 178 T C 1.063 175.832 174.700 0.115 0.000 0.892 178 T CA 0.521 62.746 62.100 0.207 0.000 0.936 178 T CB 0.405 69.467 68.868 0.323 0.000 1.202 178 T HN 0.412 nan 8.240 nan 0.000 0.621 179 T N 0.901 115.513 114.554 0.098 0.000 3.057 179 T HA 0.133 4.472 4.350 -0.017 0.000 0.254 179 T C 2.006 176.743 174.700 0.061 0.000 0.965 179 T CA 0.980 63.122 62.100 0.069 0.000 0.978 179 T CB 0.080 68.991 68.868 0.071 0.000 1.169 179 T HN 0.335 nan 8.240 nan 0.000 0.489 180 S N 0.982 116.727 115.700 0.075 0.000 2.427 180 S HA 0.138 4.598 4.470 -0.017 0.000 0.224 180 S C 1.889 176.531 174.600 0.070 0.000 1.047 180 S CA 0.219 58.462 58.200 0.070 0.000 0.953 180 S CB -0.620 62.628 63.200 0.079 0.000 0.824 180 S HN 0.274 nan 8.310 nan 0.000 0.502 181 L N 1.831 123.105 121.223 0.085 0.000 2.131 181 L HA 0.012 4.342 4.340 -0.017 0.000 0.210 181 L C 2.651 179.535 176.870 0.023 0.000 1.092 181 L CA 1.245 56.121 54.840 0.061 0.000 0.759 181 L CB -0.924 41.182 42.059 0.079 0.000 0.903 181 L HN 0.616 nan 8.230 nan 0.000 0.435 182 C N -0.445 118.870 119.300 0.025 0.000 2.413 182 C HA -0.192 4.257 4.460 -0.017 0.000 0.276 182 C C 2.896 177.894 174.990 0.015 0.000 1.236 182 C CA 1.651 60.672 59.018 0.005 0.000 1.735 182 C CB -1.175 26.570 27.740 0.008 0.000 2.031 182 C HN 0.754 nan 8.230 nan 0.000 0.474 183 T N -1.186 113.386 114.554 0.029 0.000 3.155 183 T HA -0.055 4.285 4.350 -0.017 0.000 0.264 183 T C 0.969 175.697 174.700 0.048 0.000 1.160 183 T CA 1.652 63.772 62.100 0.032 0.000 1.075 183 T CB -0.455 68.434 68.868 0.035 0.000 0.921 183 T HN 0.914 nan 8.240 nan 0.000 0.533 184 E N -0.284 119.952 120.200 0.061 0.000 2.475 184 E HA 0.275 4.614 4.350 -0.017 0.000 0.205 184 E C 0.431 177.134 176.600 0.172 0.000 0.822 184 E CA -0.547 55.919 56.400 0.110 0.000 1.240 184 E CB -0.306 29.451 29.700 0.094 0.000 1.222 184 E HN 0.246 nan 8.360 nan 0.000 0.581 185 L N 1.679 122.946 121.223 0.072 0.000 2.399 185 L HA 0.520 4.850 4.340 -0.017 0.000 0.257 185 L C 0.540 177.440 176.870 0.051 0.000 1.236 185 L CA 0.852 55.716 54.840 0.040 0.000 1.144 185 L CB 0.703 42.717 42.059 -0.075 0.000 1.379 185 L HN 0.525 nan 8.230 nan 0.000 0.414 186 G N 0.490 109.363 108.800 0.122 0.000 4.073 186 G HA2 -0.111 3.838 3.960 -0.017 0.000 0.183 186 G HA3 -0.111 3.838 3.960 -0.017 0.000 0.183 186 G C 0.869 175.791 174.900 0.037 0.000 0.873 186 G CA -0.390 44.729 45.100 0.031 0.000 0.937 186 G HN 0.326 nan 8.290 nan 0.000 0.344 187 E N 0.332 120.571 120.200 0.066 0.000 2.526 187 E HA 0.221 4.560 4.350 -0.017 0.000 0.198 187 E C 0.673 177.154 176.600 -0.199 0.000 1.091 187 E CA 0.382 56.751 56.400 -0.053 0.000 0.880 187 E CB -0.129 29.522 29.700 -0.082 0.000 0.873 187 E HN 0.656 nan 8.360 nan 0.000 0.527 188 Y N -1.329 118.951 120.300 -0.033 0.000 2.481 188 Y HA 0.298 4.838 4.550 -0.017 0.000 0.247 188 Y C 1.508 177.385 175.900 -0.038 0.000 1.151 188 Y CA 0.041 58.122 58.100 -0.033 0.000 1.238 188 Y CB 0.851 39.288 38.460 -0.037 0.000 1.179 188 Y HN 0.033 nan 8.280 nan 0.000 0.524 189 G N 1.430 110.268 108.800 0.063 0.000 2.221 189 G HA2 -0.302 3.648 3.960 -0.017 0.000 0.265 189 G HA3 -0.302 3.648 3.960 -0.017 0.000 0.265 189 G C -0.153 174.750 174.900 0.004 0.000 1.041 189 G CA 0.159 45.268 45.100 0.015 0.000 0.807 189 G HN 0.350 nan 8.290 nan 0.000 0.502 190 I N -0.144 120.433 120.570 0.013 0.000 2.378 190 I HA 0.455 4.615 4.170 -0.017 0.000 0.291 190 I C 0.669 176.750 176.117 -0.060 0.000 0.992 190 I CA -1.017 60.267 61.300 -0.026 0.000 1.154 190 I CB 1.407 39.396 38.000 -0.019 0.000 1.315 190 I HN 0.057 nan 8.210 nan 0.000 0.448 191 R N 4.624 125.069 120.500 -0.091 0.000 2.457 191 R HA 0.647 4.977 4.340 -0.017 0.000 0.284 191 R C -1.151 175.081 176.300 -0.114 0.000 1.024 191 R CA -0.601 55.433 56.100 -0.111 0.000 1.025 191 R CB 1.710 31.933 30.300 -0.129 0.000 1.063 191 R HN 0.306 nan 8.270 nan 0.000 0.493 192 V N 3.909 123.762 119.914 -0.102 0.000 2.357 192 V HA 0.343 4.453 4.120 -0.017 0.000 0.281 192 V C -0.728 175.329 176.094 -0.061 0.000 1.015 192 V CA -0.829 61.406 62.300 -0.107 0.000 0.827 192 V CB 0.937 32.707 31.823 -0.088 0.000 1.018 192 V HN 0.807 nan 8.190 nan 0.000 0.432 193 N N 2.890 121.554 118.700 -0.060 0.000 2.321 193 N HA 0.708 5.438 4.740 -0.017 0.000 0.290 193 N C -0.952 174.601 175.510 0.072 0.000 1.212 193 N CA -0.470 52.584 53.050 0.007 0.000 0.767 193 N CB 2.832 41.316 38.487 -0.003 0.000 1.494 193 N HN 0.721 nan 8.380 nan 0.000 0.479 194 C N -1.138 118.237 119.300 0.125 0.000 2.563 194 C HA 0.678 5.128 4.460 -0.017 0.000 0.314 194 C C 0.636 175.700 174.990 0.124 0.000 1.199 194 C CA -0.818 58.313 59.018 0.189 0.000 1.564 194 C CB 0.546 28.444 27.740 0.263 0.000 2.173 194 C HN 0.583 nan 8.230 nan 0.000 0.485 195 V N 2.804 122.803 119.914 0.142 0.000 3.264 195 V HA 0.737 4.846 4.120 -0.017 0.000 0.304 195 V C 0.294 176.436 176.094 0.079 0.000 1.086 195 V CA 0.763 63.123 62.300 0.101 0.000 1.090 195 V CB 1.759 33.654 31.823 0.120 0.000 1.112 195 V HN 1.410 nan 8.190 nan 0.000 0.472 196 S N 4.706 120.429 115.700 0.038 0.000 2.787 196 S HA 0.476 4.936 4.470 -0.017 0.000 0.140 196 S C -2.671 171.939 174.600 0.016 0.000 1.240 196 S CA -0.697 57.508 58.200 0.007 0.000 1.163 196 S CB 0.512 63.667 63.200 -0.075 0.000 1.652 196 S HN 0.786 nan 8.310 nan 0.000 0.443 197 P HA 0.356 nan 4.420 nan 0.000 0.312 197 P C -0.889 176.490 177.300 0.131 0.000 1.307 197 P CA -0.198 62.951 63.100 0.082 0.000 0.738 197 P CB 0.345 32.092 31.700 0.078 0.000 1.422 198 Y N -1.488 118.792 120.300 -0.034 0.000 2.889 198 Y HA 0.457 4.997 4.550 -0.016 0.000 0.317 198 Y C -0.806 175.051 175.900 -0.070 0.000 1.414 198 Y CA -1.377 56.674 58.100 -0.081 0.000 1.091 198 Y CB 0.375 38.743 38.460 -0.153 0.000 1.358 198 Y HN 0.048 nan 8.280 nan 0.000 0.487 199 I N 3.263 123.289 120.570 -0.906 0.000 2.845 199 I HA -0.071 4.088 4.170 -0.017 0.000 0.290 199 I C 0.396 176.319 176.117 -0.323 0.000 1.202 199 I CA 0.914 61.879 61.300 -0.559 0.000 1.406 199 I CB 0.116 37.736 38.000 -0.633 0.000 1.383 199 I HN 0.666 nan 8.210 nan 0.000 0.549 200 V N 7.481 127.294 119.914 -0.169 0.000 3.050 200 V HA 0.294 4.403 4.120 -0.017 0.000 0.223 200 V C 0.639 176.693 176.094 -0.066 0.000 1.162 200 V CA 0.420 62.671 62.300 -0.082 0.000 1.247 200 V CB -0.005 31.797 31.823 -0.035 0.000 1.125 200 V HN 0.789 nan 8.190 nan 0.000 0.508 201 A N -0.141 122.643 122.820 -0.060 0.000 2.316 201 A HA 0.566 4.875 4.320 -0.017 0.000 0.324 201 A C 1.096 178.652 177.584 -0.047 0.000 1.375 201 A CA -0.002 52.009 52.037 -0.044 0.000 0.882 201 A CB 1.016 20.000 19.000 -0.027 0.000 1.152 201 A HN 0.223 nan 8.150 nan 0.000 0.512 202 S N 2.853 118.524 115.700 -0.048 0.000 2.456 202 S HA -0.108 4.351 4.470 -0.017 0.000 0.232 202 S C -1.223 173.351 174.600 -0.044 0.000 1.046 202 S CA 1.769 59.939 58.200 -0.051 0.000 1.175 202 S CB -1.152 62.020 63.200 -0.046 0.000 1.129 202 S HN 0.692 nan 8.310 nan 0.000 0.420 203 P HA 0.210 nan 4.420 nan 0.000 0.213 203 P C -1.007 176.270 177.300 -0.039 0.000 1.492 203 P CA 0.325 63.406 63.100 -0.031 0.000 1.034 203 P CB -0.929 30.758 31.700 -0.021 0.000 1.816 204 L N -1.281 119.913 121.223 -0.049 0.000 3.295 204 L HA -0.225 4.104 4.340 -0.017 0.000 0.686 204 L C 1.049 177.882 176.870 -0.063 0.000 1.088 204 L CA 0.377 55.182 54.840 -0.059 0.000 1.255 204 L CB -2.060 39.971 42.059 -0.046 0.000 1.713 204 L HN 0.206 nan 8.230 nan 0.000 0.868 205 L N 0.705 121.880 121.223 -0.080 0.000 2.141 205 L HA 0.138 4.468 4.340 -0.017 0.000 0.167 205 L C 1.312 178.132 176.870 -0.083 0.000 0.747 205 L CA 1.974 56.764 54.840 -0.083 0.000 1.554 205 L CB 0.032 42.030 42.059 -0.102 0.000 1.552 205 L HN 0.810 nan 8.230 nan 0.000 0.453 206 T N -1.479 113.017 114.554 -0.097 0.000 0.541 206 T HA -0.111 4.229 4.350 -0.017 0.000 0.774 206 T C -0.460 174.219 174.700 -0.035 0.000 0.992 206 T CA 0.146 62.199 62.100 -0.078 0.000 4.077 206 T CB -0.369 68.472 68.868 -0.045 0.000 2.303 206 T HN 1.036 nan 8.240 nan 0.000 0.398 207 D N 0.594 120.983 120.400 -0.019 0.000 1.996 207 D HA 0.051 4.680 4.640 -0.017 0.000 0.613 207 D C 1.050 177.360 176.300 0.017 0.000 0.806 207 D CA 0.838 54.836 54.000 -0.004 0.000 1.127 207 D CB -0.405 40.383 40.800 -0.020 0.000 1.417 207 D HN 0.908 nan 8.370 nan 0.000 0.450 208 V N -2.480 117.450 119.914 0.025 0.000 3.392 208 V HA 0.412 4.521 4.120 -0.017 0.000 0.294 208 V C 0.137 176.315 176.094 0.141 0.000 1.561 208 V CA -0.621 61.714 62.300 0.057 0.000 1.056 208 V CB -0.586 31.253 31.823 0.026 0.000 0.882 208 V HN 0.117 nan 8.190 nan 0.000 0.440 209 F N 1.409 121.345 119.950 -0.023 0.000 2.057 209 F HA 0.210 4.727 4.527 -0.018 0.000 0.427 209 F C 1.075 176.861 175.800 -0.023 0.000 1.188 209 F CA 1.853 59.840 58.000 -0.022 0.000 1.377 209 F CB -0.621 38.368 39.000 -0.018 0.000 2.196 209 F HN 0.803 nan 8.300 nan 0.000 0.728 210 G N 2.027 110.557 108.800 -0.450 0.000 4.020 210 G HA2 0.114 4.063 3.960 -0.017 0.000 0.195 210 G HA3 0.114 4.063 3.960 -0.017 0.000 0.195 210 G C -0.167 174.477 174.900 -0.427 0.000 1.819 210 G CA -0.030 44.896 45.100 -0.290 0.000 1.109 210 G HN 1.916 nan 8.290 nan 0.000 0.385 211 V N -0.047 119.673 119.914 -0.323 0.000 2.485 211 V HA 0.600 4.710 4.120 -0.017 0.000 0.287 211 V C -0.040 175.838 176.094 -0.361 0.000 1.022 211 V CA 0.967 63.109 62.300 -0.265 0.000 1.067 211 V CB 1.311 33.036 31.823 -0.163 0.000 0.967 211 V HN 0.570 nan 8.190 nan 0.000 0.479 212 D N 3.191 123.409 120.400 -0.303 0.000 4.100 212 D HA -0.056 4.573 4.640 -0.017 0.000 0.215 212 D C -0.137 176.055 176.300 -0.179 0.000 1.464 212 D CA -0.127 53.715 54.000 -0.264 0.000 1.161 212 D CB 0.720 41.252 40.800 -0.447 0.000 1.250 212 D HN 0.726 nan 8.370 nan 0.000 0.864 213 S N 0.203 115.819 115.700 -0.139 0.000 2.555 213 S HA 0.281 4.741 4.470 -0.017 0.000 0.293 213 S C 0.828 175.379 174.600 -0.081 0.000 1.248 213 S CA 1.438 59.573 58.200 -0.109 0.000 1.096 213 S CB 0.623 63.766 63.200 -0.096 0.000 0.881 213 S HN 0.449 nan 8.310 nan 0.000 0.498 214 S N 2.901 118.552 115.700 -0.082 0.000 4.336 214 S HA 0.067 4.526 4.470 -0.017 0.000 0.088 214 S C 0.755 175.315 174.600 -0.067 0.000 0.880 214 S CA -0.438 57.724 58.200 -0.062 0.000 1.430 214 S CB -0.537 62.632 63.200 -0.052 0.000 1.199 214 S HN 0.602 nan 8.310 nan 0.000 0.347 215 R N 2.165 122.614 120.500 -0.085 0.000 2.514 215 R HA 0.244 4.573 4.340 -0.017 0.000 0.216 215 R C 0.711 176.951 176.300 -0.100 0.000 1.295 215 R CA 0.438 56.485 56.100 -0.088 0.000 1.246 215 R CB -0.784 29.445 30.300 -0.118 0.000 1.057 215 R HN 0.408 nan 8.270 nan 0.000 0.490 216 V N -1.303 118.556 119.914 -0.092 0.000 3.103 216 V HA 0.003 4.112 4.120 -0.017 0.000 0.229 216 V C 1.771 177.818 176.094 -0.078 0.000 1.304 216 V CA 0.213 62.455 62.300 -0.098 0.000 1.298 216 V CB 0.463 32.216 31.823 -0.117 0.000 1.093 216 V HN 0.200 nan 8.190 nan 0.000 0.489 217 E N 0.293 120.454 120.200 -0.066 0.000 2.150 217 E HA -0.249 4.091 4.350 -0.017 0.000 0.193 217 E C 1.908 178.508 176.600 0.000 0.000 0.985 217 E CA 1.269 57.645 56.400 -0.040 0.000 0.814 217 E CB 0.174 29.852 29.700 -0.038 0.000 0.752 217 E HN 0.643 nan 8.360 nan 0.000 0.466 218 E N 0.649 120.842 120.200 -0.011 0.000 2.150 218 E HA -0.116 4.224 4.350 -0.017 0.000 0.193 218 E C 1.975 178.605 176.600 0.049 0.000 0.985 218 E CA 0.458 56.862 56.400 0.008 0.000 0.814 218 E CB 0.095 29.786 29.700 -0.014 0.000 0.752 218 E HN 0.192 nan 8.360 nan 0.000 0.466 219 L N -0.309 120.927 121.223 0.022 0.000 2.554 219 L HA 0.135 4.465 4.340 -0.017 0.000 0.226 219 L C 1.849 178.753 176.870 0.057 0.000 1.137 219 L CA 0.336 55.197 54.840 0.034 0.000 0.863 219 L CB -0.027 42.030 42.059 -0.004 0.000 0.985 219 L HN 0.064 nan 8.230 nan 0.000 0.451 220 A N -1.492 121.360 122.820 0.053 0.000 2.411 220 A HA 0.043 4.353 4.320 -0.017 0.000 0.251 220 A C 1.350 179.063 177.584 0.215 0.000 1.317 220 A CA 0.211 52.299 52.037 0.085 0.000 0.904 220 A CB -0.570 18.402 19.000 -0.046 0.000 0.993 220 A HN 0.460 nan 8.150 nan 0.000 0.504 221 H N -2.483 116.644 119.070 0.096 0.000 3.207 221 H HA 0.210 4.755 4.556 -0.017 0.000 0.237 221 H C 1.666 177.043 175.328 0.082 0.000 0.959 221 H CA 0.502 56.601 56.048 0.086 0.000 1.091 221 H CB 0.338 30.131 29.762 0.051 0.000 1.447 221 H HN 0.339 nan 8.280 nan 0.000 0.477 222 Q N -0.068 119.841 119.800 0.182 0.000 2.444 222 Q HA 0.148 4.478 4.340 -0.017 0.000 0.206 222 Q C 0.903 176.969 176.000 0.109 0.000 0.948 222 Q CA 0.814 56.691 55.803 0.124 0.000 0.946 222 Q CB 0.453 29.255 28.738 0.107 0.000 1.027 222 Q HN 0.555 nan 8.270 nan 0.000 0.513 223 A N -0.432 122.478 122.820 0.150 0.000 2.074 223 A HA 0.489 4.798 4.320 -0.017 0.000 0.200 223 A C 1.117 178.886 177.584 0.309 0.000 1.335 223 A CA 0.487 52.660 52.037 0.226 0.000 0.922 223 A CB -0.092 19.078 19.000 0.284 0.000 0.972 223 A HN 0.332 nan 8.150 nan 0.000 0.475 224 A N 0.465 123.423 122.820 0.230 0.000 2.377 224 A HA 0.224 4.534 4.320 -0.017 0.000 0.274 224 A C 0.691 178.321 177.584 0.075 0.000 1.178 224 A CA 0.706 52.822 52.037 0.133 0.000 0.836 224 A CB -0.099 18.896 19.000 -0.007 0.000 1.111 224 A HN 0.428 nan 8.150 nan 0.000 0.517 225 N N -1.045 117.659 118.700 0.007 0.000 2.553 225 N HA 0.335 5.064 4.740 -0.017 0.000 0.298 225 N C -1.309 174.171 175.510 -0.050 0.000 1.596 225 N CA 0.009 53.043 53.050 -0.027 0.000 0.910 225 N CB 0.188 38.659 38.487 -0.027 0.000 1.336 225 N HN 0.498 nan 8.380 nan 0.000 0.497 226 L N 1.171 122.347 121.223 -0.078 0.000 2.722 226 L HA 0.220 4.549 4.340 -0.017 0.000 0.244 226 L C -1.434 175.353 176.870 -0.139 0.000 1.023 226 L CA -0.525 54.269 54.840 -0.077 0.000 0.988 226 L CB 0.483 42.514 42.059 -0.047 0.000 1.245 226 L HN -0.134 nan 8.230 nan 0.000 0.508 227 K N 2.478 122.777 120.400 -0.168 0.000 2.312 227 K HA 0.747 5.057 4.320 -0.017 0.000 0.287 227 K C 0.805 177.390 176.600 -0.024 0.000 1.062 227 K CA 0.414 56.557 56.287 -0.241 0.000 0.934 227 K CB 1.532 33.956 32.500 -0.127 0.000 1.027 227 K HN 0.761 nan 8.250 nan 0.000 0.478 228 G N 2.006 110.880 108.800 0.123 0.000 3.675 228 G HA2 -0.179 3.770 3.960 -0.017 0.000 0.206 228 G HA3 -0.179 3.770 3.960 -0.017 0.000 0.206 228 G C 0.058 175.050 174.900 0.155 0.000 1.086 228 G CA 0.151 45.330 45.100 0.132 0.000 0.894 228 G HN 0.649 nan 8.290 nan 0.000 0.412 229 T N -0.719 113.929 114.554 0.158 0.000 2.831 229 T HA 0.831 5.171 4.350 -0.017 0.000 0.287 229 T C -1.026 173.794 174.700 0.200 0.000 1.070 229 T CA -0.773 61.411 62.100 0.140 0.000 1.010 229 T CB 2.562 71.475 68.868 0.076 0.000 1.264 229 T HN 0.529 nan 8.240 nan 0.000 0.532 230 L N 0.420 121.728 121.223 0.141 0.000 2.370 230 L HA 0.587 4.917 4.340 -0.017 0.000 0.266 230 L C -0.107 176.815 176.870 0.087 0.000 1.002 230 L CA -0.935 53.988 54.840 0.138 0.000 0.818 230 L CB 1.833 43.953 42.059 0.103 0.000 1.325 230 L HN 0.653 nan 8.230 nan 0.000 0.418 231 L N 1.711 122.990 121.223 0.093 0.000 2.474 231 L HA 0.383 4.712 4.340 -0.017 0.000 0.259 231 L C 0.298 177.190 176.870 0.036 0.000 1.232 231 L CA 0.279 55.161 54.840 0.070 0.000 0.821 231 L CB 0.586 42.699 42.059 0.091 0.000 1.108 231 L HN 0.693 nan 8.230 nan 0.000 0.495 232 R N -0.684 119.831 120.500 0.026 0.000 3.217 232 R HA 0.370 4.699 4.340 -0.017 0.000 0.261 232 R C 0.016 176.322 176.300 0.010 0.000 1.028 232 R CA -0.151 55.955 56.100 0.010 0.000 0.895 232 R CB 0.658 30.963 30.300 0.008 0.000 1.487 232 R HN 0.572 nan 8.270 nan 0.000 0.419 233 A N 0.256 123.077 122.820 0.002 0.000 1.997 233 A HA 0.019 4.329 4.320 -0.017 0.000 0.212 233 A C 1.608 179.188 177.584 -0.008 0.000 1.178 233 A CA 1.072 53.110 52.037 0.001 0.000 0.698 233 A CB -0.212 18.784 19.000 -0.007 0.000 0.842 233 A HN 0.736 nan 8.150 nan 0.000 0.458 234 E N 0.183 120.376 120.200 -0.012 0.000 2.204 234 E HA -0.237 4.102 4.350 -0.017 0.000 0.195 234 E C 0.829 177.430 176.600 0.001 0.000 0.990 234 E CA 1.372 57.762 56.400 -0.017 0.000 0.821 234 E CB -0.048 29.645 29.700 -0.012 0.000 0.750 234 E HN 0.525 nan 8.360 nan 0.000 0.477 235 D N -0.713 119.694 120.400 0.011 0.000 2.183 235 D HA -0.097 4.532 4.640 -0.017 0.000 0.203 235 D C 1.780 178.094 176.300 0.023 0.000 0.969 235 D CA 0.639 54.652 54.000 0.022 0.000 0.842 235 D CB 0.233 41.050 40.800 0.029 0.000 0.957 235 D HN 0.081 nan 8.370 nan 0.000 0.484 236 V N 0.709 120.635 119.914 0.020 0.000 2.500 236 V HA -0.025 4.085 4.120 -0.017 0.000 0.243 236 V C 2.427 178.510 176.094 -0.018 0.000 1.039 236 V CA 1.180 63.494 62.300 0.022 0.000 1.053 236 V CB -0.698 31.155 31.823 0.052 0.000 0.695 236 V HN 0.152 nan 8.190 nan 0.000 0.463 237 A N 0.295 123.086 122.820 -0.048 0.000 2.009 237 A HA -0.345 3.965 4.320 -0.017 0.000 0.222 237 A C 1.910 179.498 177.584 0.006 0.000 1.175 237 A CA 2.418 54.398 52.037 -0.095 0.000 0.651 237 A CB -0.663 18.275 19.000 -0.103 0.000 0.815 237 A HN 0.562 nan 8.150 nan 0.000 0.459 238 D N -0.147 120.276 120.400 0.038 0.000 2.081 238 D HA -0.060 4.569 4.640 -0.017 0.000 0.194 238 D C 2.292 178.656 176.300 0.107 0.000 0.986 238 D CA 1.793 55.845 54.000 0.086 0.000 0.837 238 D CB -0.725 40.108 40.800 0.055 0.000 0.985 238 D HN 0.411 nan 8.370 nan 0.000 0.448 239 A N 0.334 123.197 122.820 0.072 0.000 2.139 239 A HA -0.134 4.176 4.320 -0.017 0.000 0.221 239 A C 2.338 179.983 177.584 0.100 0.000 1.159 239 A CA 1.213 53.309 52.037 0.097 0.000 0.662 239 A CB -0.320 18.716 19.000 0.060 0.000 0.796 239 A HN 0.192 nan 8.150 nan 0.000 0.463 240 V N -1.691 118.242 119.914 0.031 0.000 2.922 240 V HA 0.074 4.183 4.120 -0.017 0.000 0.242 240 V C 2.728 178.889 176.094 0.112 0.000 1.094 240 V CA 1.072 63.340 62.300 -0.053 0.000 1.106 240 V CB -0.206 31.347 31.823 -0.449 0.000 0.799 240 V HN 0.531 nan 8.190 nan 0.000 0.474 241 A N -0.766 122.211 122.820 0.262 0.000 2.067 241 A HA -0.215 4.095 4.320 -0.017 0.000 0.219 241 A C 2.021 179.655 177.584 0.084 0.000 1.158 241 A CA 1.623 53.785 52.037 0.209 0.000 0.661 241 A CB -0.562 18.666 19.000 0.379 0.000 0.801 241 A HN 0.636 nan 8.150 nan 0.000 0.452 242 Y N 0.507 120.823 120.300 0.026 0.000 2.109 242 Y HA -0.083 4.457 4.550 -0.018 0.000 0.285 242 Y C 1.808 177.694 175.900 -0.022 0.000 1.131 242 Y CA 1.704 59.803 58.100 -0.001 0.000 1.121 242 Y CB -0.508 37.956 38.460 0.008 0.000 0.987 242 Y HN 0.191 nan 8.280 nan 0.000 0.495 243 L N 0.324 121.385 121.223 -0.269 0.000 2.362 243 L HA 0.017 4.347 4.340 -0.017 0.000 0.219 243 L C 0.995 177.729 176.870 -0.227 0.000 1.134 243 L CA 0.464 55.125 54.840 -0.299 0.000 0.807 243 L CB -0.706 41.291 42.059 -0.104 0.000 0.927 243 L HN 0.258 nan 8.230 nan 0.000 0.447 244 A N -0.036 122.674 122.820 -0.183 0.000 2.252 244 A HA 0.540 4.850 4.320 -0.017 0.000 0.309 244 A C 0.964 178.404 177.584 -0.240 0.000 1.285 244 A CA 0.267 52.174 52.037 -0.216 0.000 0.900 244 A CB 0.224 19.022 19.000 -0.337 0.000 1.157 244 A HN 0.387 nan 8.150 nan 0.000 0.536 245 G N 3.311 111.987 108.800 -0.206 0.000 2.602 245 G HA2 -0.319 3.631 3.960 -0.017 0.000 0.310 245 G HA3 -0.319 3.631 3.960 -0.017 0.000 0.310 245 G C 0.105 174.906 174.900 -0.165 0.000 1.183 245 G CA 0.760 45.756 45.100 -0.174 0.000 0.979 245 G HN 1.589 nan 8.290 nan 0.000 0.545 246 D N 1.575 121.890 120.400 -0.142 0.000 2.472 246 D HA 0.354 4.983 4.640 -0.017 0.000 0.237 246 D C 0.875 177.101 176.300 -0.124 0.000 1.141 246 D CA 0.819 54.752 54.000 -0.112 0.000 0.875 246 D CB 0.483 41.227 40.800 -0.092 0.000 1.192 246 D HN 1.069 nan 8.370 nan 0.000 0.450 247 E N -0.516 119.633 120.200 -0.085 0.000 3.799 247 E HA -0.300 4.039 4.350 -0.017 0.000 0.320 247 E C 0.803 177.254 176.600 -0.248 0.000 0.760 247 E CA 1.268 57.646 56.400 -0.036 0.000 1.153 247 E CB -1.597 28.189 29.700 0.145 0.000 1.589 247 E HN 0.636 nan 8.360 nan 0.000 0.448 248 S N -0.007 115.460 115.700 -0.387 0.000 2.528 248 S HA 0.066 4.526 4.470 -0.017 0.000 0.219 248 S C 1.413 175.892 174.600 -0.201 0.000 0.985 248 S CA 0.471 58.400 58.200 -0.451 0.000 0.914 248 S CB 0.251 63.224 63.200 -0.378 0.000 0.776 248 S HN 0.060 nan 8.310 nan 0.000 0.526 249 K N 0.661 120.997 120.400 -0.107 0.000 2.444 249 K HA -0.052 4.257 4.320 -0.017 0.000 0.200 249 K C 0.827 177.452 176.600 0.041 0.000 1.045 249 K CA 1.144 57.409 56.287 -0.035 0.000 0.934 249 K CB -0.535 31.962 32.500 -0.005 0.000 0.756 249 K HN 0.744 nan 8.250 nan 0.000 0.477 250 Y N -1.628 118.642 120.300 -0.049 0.000 2.626 250 Y HA 0.239 4.778 4.550 -0.017 0.000 0.248 250 Y C -0.489 175.397 175.900 -0.023 0.000 1.147 250 Y CA -0.516 57.568 58.100 -0.028 0.000 1.219 250 Y CB 1.147 39.600 38.460 -0.012 0.000 1.279 250 Y HN -0.232 nan 8.280 nan 0.000 0.541 251 V N 1.520 121.408 119.914 -0.043 0.000 2.258 251 V HA 0.233 4.342 4.120 -0.017 0.000 0.258 251 V C 0.587 176.612 176.094 -0.114 0.000 1.121 251 V CA 0.631 62.901 62.300 -0.051 0.000 0.942 251 V CB 0.642 32.483 31.823 0.030 0.000 1.170 251 V HN 0.352 nan 8.190 nan 0.000 0.487 252 S N 3.853 119.454 115.700 -0.165 0.000 2.577 252 S HA 0.246 4.706 4.470 -0.017 0.000 0.219 252 S C 1.604 176.164 174.600 -0.066 0.000 0.962 252 S CA 0.540 58.662 58.200 -0.129 0.000 0.921 252 S CB 0.029 63.125 63.200 -0.174 0.000 0.789 252 S HN 0.942 nan 8.310 nan 0.000 0.497 253 G N 2.067 110.848 108.800 -0.032 0.000 2.813 253 G HA2 0.060 4.010 3.960 -0.017 0.000 0.208 253 G HA3 0.060 4.010 3.960 -0.017 0.000 0.208 253 G C 0.274 175.193 174.900 0.032 0.000 1.395 253 G CA 0.176 45.284 45.100 0.014 0.000 0.849 253 G HN 0.457 nan 8.290 nan 0.000 0.617 254 L N 0.315 121.568 121.223 0.049 0.000 4.461 254 L HA -0.161 4.168 4.340 -0.017 0.000 0.562 254 L C 0.285 177.187 176.870 0.054 0.000 1.193 254 L CA 1.439 56.314 54.840 0.058 0.000 0.524 254 L CB -0.140 41.959 42.059 0.068 0.000 0.524 254 L HN 0.725 nan 8.230 nan 0.000 1.102 255 N N 1.989 120.710 118.700 0.035 0.000 2.839 255 N HA 0.097 4.826 4.740 -0.017 0.000 0.230 255 N C -1.041 174.421 175.510 -0.079 0.000 1.388 255 N CA -0.417 52.625 53.050 -0.012 0.000 0.747 255 N CB 0.127 38.611 38.487 -0.005 0.000 1.411 255 N HN 0.568 nan 8.380 nan 0.000 0.556 256 L N 2.772 123.983 121.223 -0.021 0.000 2.505 256 L HA 0.262 4.591 4.340 -0.017 0.000 0.275 256 L C -0.442 176.383 176.870 -0.074 0.000 1.264 256 L CA -0.296 54.534 54.840 -0.016 0.000 1.148 256 L CB -0.020 42.071 42.059 0.053 0.000 1.377 256 L HN 0.208 nan 8.230 nan 0.000 0.442 257 V N 6.306 126.114 119.914 -0.176 0.000 2.425 257 V HA -0.031 4.079 4.120 -0.017 0.000 0.276 257 V C 0.524 176.560 176.094 -0.096 0.000 1.017 257 V CA 0.301 62.469 62.300 -0.220 0.000 1.062 257 V CB 0.718 32.282 31.823 -0.432 0.000 0.997 257 V HN 0.585 nan 8.190 nan 0.000 0.476 258 I N 5.286 125.828 120.570 -0.046 0.000 2.620 258 I HA 0.372 4.531 4.170 -0.017 0.000 0.280 258 I C 0.570 176.698 176.117 0.018 0.000 1.143 258 I CA -0.279 61.018 61.300 -0.005 0.000 1.163 258 I CB 0.518 38.529 38.000 0.018 0.000 1.461 258 I HN 0.715 nan 8.210 nan 0.000 0.530 259 D N 3.531 123.909 120.400 -0.037 0.000 2.433 259 D HA 0.167 4.796 4.640 -0.017 0.000 0.211 259 D C 1.283 177.465 176.300 -0.197 0.000 1.114 259 D CA 0.375 54.285 54.000 -0.150 0.000 0.837 259 D CB 0.322 41.059 40.800 -0.105 0.000 0.984 259 D HN 0.546 nan 8.370 nan 0.000 0.505 260 G N 0.385 109.135 108.800 -0.083 0.000 2.305 260 G HA2 -0.054 3.895 3.960 -0.017 0.000 0.287 260 G HA3 -0.054 3.895 3.960 -0.017 0.000 0.287 260 G C 1.267 176.135 174.900 -0.054 0.000 1.036 260 G CA 0.823 45.884 45.100 -0.064 0.000 0.887 260 G HN 1.284 nan 8.290 nan 0.000 0.505 261 G N -0.839 107.943 108.800 -0.029 0.000 2.417 261 G HA2 -0.375 3.574 3.960 -0.017 0.000 0.233 261 G HA3 -0.375 3.574 3.960 -0.017 0.000 0.233 261 G C 1.245 176.160 174.900 0.026 0.000 1.103 261 G CA 1.516 46.615 45.100 -0.001 0.000 0.647 261 G HN 1.785 nan 8.290 nan 0.000 0.512 262 Y N 1.845 122.043 120.300 -0.171 0.000 2.226 262 Y HA -0.367 4.173 4.550 -0.016 0.000 0.259 262 Y C 2.981 178.841 175.900 -0.067 0.000 1.310 262 Y CA 3.700 61.695 58.100 -0.174 0.000 1.067 262 Y CB -0.734 37.487 38.460 -0.400 0.000 0.876 262 Y HN 0.396 nan 8.280 nan 0.000 0.519 263 T N 1.343 116.011 114.554 0.190 0.000 2.977 263 T HA -0.175 4.165 4.350 -0.017 0.000 0.271 263 T C 1.131 175.889 174.700 0.096 0.000 1.105 263 T CA 1.497 63.717 62.100 0.199 0.000 1.116 263 T CB -0.370 68.673 68.868 0.292 0.000 0.878 263 T HN 0.513 nan 8.240 nan 0.000 0.509 264 R N 1.541 122.071 120.500 0.050 0.000 3.039 264 R HA 0.323 4.652 4.340 -0.017 0.000 0.336 264 R C -0.418 175.868 176.300 -0.023 0.000 1.258 264 R CA -0.282 55.833 56.100 0.026 0.000 1.125 264 R CB -0.165 30.167 30.300 0.054 0.000 1.427 264 R HN 0.175 nan 8.270 nan 0.000 0.588 265 T N -0.426 114.085 114.554 -0.073 0.000 2.550 265 T HA 0.403 4.743 4.350 -0.017 0.000 0.256 265 T C -0.958 173.689 174.700 -0.088 0.000 0.866 265 T CA -0.910 61.141 62.100 -0.082 0.000 1.163 265 T CB 1.084 69.883 68.868 -0.114 0.000 1.460 265 T HN 0.276 nan 8.240 nan 0.000 0.498 266 N N 1.429 120.077 118.700 -0.086 0.000 5.784 266 N HA 0.100 4.830 4.740 -0.017 0.000 0.134 266 N C -2.825 172.671 175.510 -0.024 0.000 1.172 266 N CA -0.364 52.649 53.050 -0.062 0.000 1.090 266 N CB 0.760 39.235 38.487 -0.019 0.000 1.558 266 N HN 0.376 nan 8.380 nan 0.000 1.062 267 P HA 0.141 nan 4.420 nan 0.000 0.259 267 P C 0.637 177.934 177.300 -0.005 0.000 1.480 267 P CA 0.060 63.141 63.100 -0.031 0.000 0.842 267 P CB 0.342 32.012 31.700 -0.050 0.000 1.513 268 A N 0.098 122.939 122.820 0.035 0.000 1.855 268 A HA -0.130 4.180 4.320 -0.017 0.000 0.215 268 A C 1.942 179.603 177.584 0.128 0.000 1.191 268 A CA 0.947 53.026 52.037 0.070 0.000 0.613 268 A CB -1.403 17.645 19.000 0.081 0.000 0.829 268 A HN 0.264 nan 8.150 nan 0.000 0.442 269 F N 0.497 120.434 119.950 -0.021 0.000 2.219 269 F HA 0.074 4.591 4.527 -0.018 0.000 0.294 269 F C -0.747 175.039 175.800 -0.024 0.000 1.086 269 F CA 0.744 58.732 58.000 -0.021 0.000 1.330 269 F CB -0.399 38.588 39.000 -0.021 0.000 1.047 269 F HN 0.152 nan 8.300 nan 0.000 0.495 270 P HA -0.170 nan 4.420 nan 0.000 0.216 270 P C 0.655 177.829 177.300 -0.209 0.000 1.157 270 P CA 2.010 64.948 63.100 -0.269 0.000 0.880 270 P CB -0.127 31.495 31.700 -0.130 0.000 0.791 271 T N -2.023 112.458 114.554 -0.122 0.000 3.284 271 T HA 0.461 4.800 4.350 -0.017 0.000 0.249 271 T C 0.934 175.593 174.700 -0.067 0.000 0.944 271 T CA 0.433 62.484 62.100 -0.081 0.000 0.919 271 T CB -0.201 68.641 68.868 -0.044 0.000 1.089 271 T HN 0.033 nan 8.240 nan 0.000 0.576 272 A N 0.628 123.377 122.820 -0.119 0.000 1.878 272 A HA 0.341 4.651 4.320 -0.017 0.000 0.201 272 A C 1.719 179.201 177.584 -0.169 0.000 1.684 272 A CA -0.244 51.742 52.037 -0.086 0.000 1.113 272 A CB -0.266 18.731 19.000 -0.006 0.000 1.131 272 A HN 0.393 nan 8.150 nan 0.000 0.472 273 L N 0.094 121.093 121.223 -0.372 0.000 1.994 273 L HA -0.092 4.237 4.340 -0.017 0.000 0.208 273 L C 1.129 177.856 176.870 -0.238 0.000 1.071 273 L CA 3.100 57.678 54.840 -0.436 0.000 0.745 273 L CB -1.009 40.601 42.059 -0.748 0.000 0.892 273 L HN 0.581 nan 8.230 nan 0.000 0.431 274 K N -1.793 118.496 120.400 -0.185 0.000 1.692 274 K HA -0.355 3.955 4.320 -0.017 0.000 0.132 274 K C 1.004 177.581 176.600 -0.037 0.000 1.028 274 K CA 1.980 58.218 56.287 -0.081 0.000 0.304 274 K CB -0.883 31.592 32.500 -0.043 0.000 0.686 274 K HN 0.585 nan 8.250 nan 0.000 0.815 275 H N -1.985 117.049 119.070 -0.061 0.000 5.332 275 H HA 0.209 4.754 4.556 -0.017 0.000 0.085 275 H C -0.794 174.516 175.328 -0.031 0.000 1.317 275 H CA 0.716 56.737 56.048 -0.045 0.000 0.457 275 H CB -0.004 29.735 29.762 -0.038 0.000 1.624 275 H HN 0.538 nan 8.280 nan 0.000 0.085 276 G N 1.638 110.542 108.800 0.173 0.000 2.416 276 G HA2 0.608 4.558 3.960 -0.017 0.000 0.324 276 G HA3 0.608 4.558 3.960 -0.017 0.000 0.324 276 G C -0.661 174.255 174.900 0.028 0.000 1.194 276 G CA 0.083 45.225 45.100 0.070 0.000 0.922 276 G HN 0.588 nan 8.290 nan 0.000 0.467 277 L N 0.000 121.238 121.223 0.025 0.000 2.949 277 L HA 0.000 4.330 4.340 -0.017 0.000 0.249 277 L CA 0.000 54.848 54.840 0.014 0.000 0.813 277 L CB 0.000 42.067 42.059 0.013 0.000 0.961 277 L HN 0.000 nan 8.230 nan 0.000 0.502