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 2nad_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKVLCVLYDD PVDGYPKTYA RDDLPKIDHY PGGQTLPTPK AIDFTPGQLL DATA SEQUENCE GSVSGELGLR KYLESNGHTL VVTSDKDGPD SVFERELVDA DVVISQPFWP DATA SEQUENCE AYLTPERIAK AKNLKLALTA GIGSDHVDLQ SAIDRNVTVA EVTYCNSISV DATA SEQUENCE AEHVVMMILS LVRNYLPSHE WARKGGWNIA DCVSHAYDLE AMHVGTVAAG DATA SEQUENCE RIGLAVLRRL APFDVHLHYT DRHRLPESVE KELNLTWHAT REDMYPVCDV DATA SEQUENCE VTLNCPLHPE TEHMINDETL KLFKRGAYIV NTARGKLCDR DAVARALESG DATA SEQUENCE RLAGYAGDVW FPQPAPKDHP WRTMPYNGMT PHISGTTLTA QARYAAGTRE DATA SEQUENCE ILECFFEGRP IRDEYLIVQG GALAGTGAHS YSKGNATGGS E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.708 177.584 0.207 0.000 1.274 1 A CA 0.000 52.199 52.037 0.270 0.000 0.836 1 A CB 0.000 19.188 19.000 0.313 0.000 0.831 2 K N 1.054 121.549 120.400 0.159 0.000 2.265 2 K HA 0.633 4.954 4.320 0.001 0.000 0.267 2 K C -1.493 175.187 176.600 0.133 0.000 0.994 2 K CA -0.383 55.977 56.287 0.121 0.000 0.860 2 K CB 1.324 33.874 32.500 0.083 0.000 1.099 2 K HN 0.514 nan 8.250 nan 0.000 0.448 3 V N 6.013 126.005 119.914 0.131 0.000 2.347 3 V HA 0.253 4.373 4.120 0.001 0.000 0.280 3 V C -0.606 175.553 176.094 0.107 0.000 1.021 3 V CA -0.968 61.409 62.300 0.129 0.000 0.847 3 V CB 1.015 32.933 31.823 0.158 0.000 0.990 3 V HN 0.631 nan 8.190 nan 0.000 0.444 4 L N 6.455 127.744 121.223 0.110 0.000 2.265 4 L HA 0.608 4.948 4.340 0.001 0.000 0.289 4 L C -0.444 176.509 176.870 0.139 0.000 1.033 4 L CA 0.092 55.015 54.840 0.137 0.000 0.814 4 L CB 0.930 43.086 42.059 0.162 0.000 1.203 4 L HN 0.789 nan 8.230 nan 0.000 0.423 5 C N 6.147 125.514 119.300 0.112 0.000 2.316 5 C HA 0.698 5.158 4.460 0.001 0.000 0.324 5 C C -0.414 174.609 174.990 0.056 0.000 1.226 5 C CA -0.591 58.469 59.018 0.070 0.000 1.450 5 C CB 0.431 28.204 27.740 0.056 0.000 2.123 5 C HN 0.632 nan 8.230 nan 0.000 0.454 6 V N 8.188 128.114 119.914 0.019 0.000 2.383 6 V HA 0.479 4.599 4.120 0.001 0.000 0.275 6 V C 0.109 176.226 176.094 0.039 0.000 1.036 6 V CA -0.044 62.267 62.300 0.018 0.000 0.889 6 V CB 1.017 32.765 31.823 -0.124 0.000 0.985 6 V HN 0.774 nan 8.190 nan 0.000 0.459 7 L N 4.459 125.708 121.223 0.042 0.000 2.309 7 L HA 0.623 4.963 4.340 0.001 0.000 0.261 7 L C -0.588 176.184 176.870 -0.164 0.000 1.021 7 L CA -1.108 53.677 54.840 -0.090 0.000 0.823 7 L CB 2.256 44.213 42.059 -0.171 0.000 1.366 7 L HN 0.704 nan 8.230 nan 0.000 0.423 8 Y N -1.585 118.565 120.300 -0.250 0.000 2.298 8 Y HA 0.348 4.898 4.550 0.001 0.000 0.329 8 Y C 0.117 175.744 175.900 -0.454 0.000 1.293 8 Y CA -1.300 56.381 58.100 -0.698 0.000 1.388 8 Y CB -0.150 38.007 38.460 -0.504 0.000 1.309 8 Y HN 0.376 nan 8.280 nan 0.000 0.544 9 D N 1.134 121.357 120.400 -0.296 0.000 2.368 9 D HA 0.011 4.652 4.640 0.001 0.000 0.240 9 D C -0.430 175.876 176.300 0.010 0.000 1.169 9 D CA 0.128 54.038 54.000 -0.150 0.000 0.906 9 D CB 0.498 41.182 40.800 -0.192 0.000 1.187 9 D HN 0.571 nan 8.370 nan 0.000 0.435 10 D N 0.364 120.779 120.400 0.024 0.000 2.360 10 D HA 0.179 4.819 4.640 0.001 0.000 0.242 10 D C -2.003 174.314 176.300 0.028 0.000 1.184 10 D CA -0.916 53.138 54.000 0.090 0.000 0.930 10 D CB -0.131 40.739 40.800 0.116 0.000 1.161 10 D HN 0.035 nan 8.370 nan 0.000 0.447 11 P HA -0.077 nan 4.420 nan 0.000 0.267 11 P C 1.241 178.525 177.300 -0.028 0.000 1.201 11 P CA -0.178 62.903 63.100 -0.031 0.000 0.775 11 P CB 0.462 32.126 31.700 -0.059 0.000 0.854 12 V N -0.651 119.239 119.914 -0.039 0.000 2.594 12 V HA -0.201 3.919 4.120 0.001 0.000 0.253 12 V C 0.945 177.024 176.094 -0.024 0.000 1.069 12 V CA 2.185 64.466 62.300 -0.032 0.000 1.082 12 V CB -1.391 30.411 31.823 -0.035 0.000 0.680 12 V HN 0.513 nan 8.190 nan 0.000 0.469 13 D N 0.167 120.550 120.400 -0.029 0.000 2.342 13 D HA 0.454 5.095 4.640 0.001 0.000 0.221 13 D C 0.982 177.269 176.300 -0.021 0.000 1.101 13 D CA 0.557 54.541 54.000 -0.027 0.000 0.837 13 D CB 0.037 40.814 40.800 -0.037 0.000 0.938 13 D HN 1.075 nan 8.370 nan 0.000 0.508 14 G N -0.092 108.704 108.800 -0.006 0.000 2.663 14 G HA2 -0.154 3.806 3.960 0.001 0.000 0.686 14 G HA3 -0.154 3.806 3.960 0.001 0.000 0.686 14 G C -1.140 173.780 174.900 0.033 0.000 1.288 14 G CA -0.993 44.124 45.100 0.028 0.000 0.836 14 G HN 0.200 nan 8.290 nan 0.000 0.584 15 Y N 2.515 122.795 120.300 -0.033 0.000 2.544 15 Y HA 0.448 4.998 4.550 0.001 0.000 0.330 15 Y C -1.154 174.709 175.900 -0.061 0.000 1.136 15 Y CA -0.715 57.367 58.100 -0.029 0.000 1.417 15 Y CB 0.582 39.036 38.460 -0.010 0.000 1.229 15 Y HN 0.524 nan 8.280 nan 0.000 0.532 16 P HA 0.000 nan 4.420 nan 0.000 0.268 16 P C -0.386 176.676 177.300 -0.396 0.000 1.205 16 P CA -0.126 62.656 63.100 -0.531 0.000 0.771 16 P CB 0.814 32.027 31.700 -0.812 0.000 0.858 17 K N 0.881 121.126 120.400 -0.258 0.000 2.335 17 K HA 0.095 4.415 4.320 0.001 0.000 0.195 17 K C 0.456 176.950 176.600 -0.175 0.000 1.058 17 K CA 0.814 57.036 56.287 -0.109 0.000 0.988 17 K CB -0.732 31.747 32.500 -0.036 0.000 0.880 17 K HN 0.522 nan 8.250 nan 0.000 0.513 18 T N -1.844 112.512 114.554 -0.331 0.000 2.896 18 T HA 0.654 5.004 4.350 0.001 0.000 0.297 18 T C -1.028 173.352 174.700 -0.533 0.000 1.108 18 T CA -0.784 61.161 62.100 -0.259 0.000 1.004 18 T CB 1.305 70.110 68.868 -0.104 0.000 1.159 18 T HN 0.049 nan 8.240 nan 0.000 0.499 19 Y N -0.418 119.858 120.300 -0.040 0.000 2.598 19 Y HA 0.685 5.236 4.550 0.001 0.000 0.340 19 Y C 1.509 177.394 175.900 -0.025 0.000 1.038 19 Y CA -1.094 56.981 58.100 -0.040 0.000 1.100 19 Y CB 1.662 40.099 38.460 -0.038 0.000 1.281 19 Y HN 0.858 nan 8.280 nan 0.000 0.488 20 A N 1.313 124.212 122.820 0.132 0.000 2.067 20 A HA 0.005 4.326 4.320 0.001 0.000 0.219 20 A C 0.692 178.313 177.584 0.061 0.000 1.158 20 A CA 0.982 53.059 52.037 0.068 0.000 0.661 20 A CB -0.471 18.559 19.000 0.050 0.000 0.801 20 A HN 0.709 nan 8.150 nan 0.000 0.452 21 R N -2.046 118.498 120.500 0.074 0.000 2.836 21 R HA 0.505 4.846 4.340 0.001 0.000 0.269 21 R C -1.207 175.120 176.300 0.046 0.000 1.010 21 R CA -0.535 55.593 56.100 0.046 0.000 0.930 21 R CB 0.728 31.045 30.300 0.028 0.000 1.218 21 R HN -0.086 nan 8.270 nan 0.000 0.473 22 D N -0.238 120.178 120.400 0.027 0.000 2.271 22 D HA 0.103 4.743 4.640 0.001 0.000 0.206 22 D C -0.441 175.859 176.300 0.001 0.000 0.967 22 D CA 1.019 55.031 54.000 0.020 0.000 0.867 22 D CB 0.334 41.145 40.800 0.018 0.000 0.960 22 D HN 0.424 nan 8.370 nan 0.000 0.509 23 D N -0.386 120.011 120.400 -0.006 0.000 2.610 23 D HA 0.388 5.029 4.640 0.001 0.000 0.271 23 D C -0.305 175.984 176.300 -0.019 0.000 1.174 23 D CA -0.535 53.455 54.000 -0.016 0.000 0.949 23 D CB 2.152 42.947 40.800 -0.010 0.000 1.430 23 D HN -0.153 nan 8.370 nan 0.000 0.467 24 L N 0.717 121.926 121.223 -0.023 0.000 2.342 24 L HA 0.457 4.797 4.340 0.001 0.000 0.271 24 L C -2.162 174.699 176.870 -0.016 0.000 1.008 24 L CA -1.657 53.170 54.840 -0.020 0.000 0.818 24 L CB 1.598 43.642 42.059 -0.025 0.000 1.296 24 L HN 0.082 nan 8.230 nan 0.000 0.427 25 P HA 0.116 nan 4.420 nan 0.000 0.269 25 P C -1.065 176.221 177.300 -0.022 0.000 1.215 25 P CA -0.312 62.779 63.100 -0.014 0.000 0.780 25 P CB 0.538 32.232 31.700 -0.010 0.000 0.898 26 K N 2.296 122.680 120.400 -0.027 0.000 2.185 26 K HA 0.535 4.856 4.320 0.001 0.000 0.269 26 K C -0.424 176.144 176.600 -0.054 0.000 0.987 26 K CA -0.712 55.552 56.287 -0.038 0.000 0.865 26 K CB 0.357 32.838 32.500 -0.033 0.000 1.090 26 K HN 0.476 nan 8.250 nan 0.000 0.450 27 I N 0.020 120.544 120.570 -0.077 0.000 2.689 27 I HA 0.394 4.565 4.170 0.001 0.000 0.299 27 I C -0.136 175.895 176.117 -0.143 0.000 1.059 27 I CA -0.653 60.575 61.300 -0.121 0.000 1.055 27 I CB 2.312 40.226 38.000 -0.144 0.000 1.243 27 I HN 0.578 nan 8.210 nan 0.000 0.425 28 D N 0.935 121.237 120.400 -0.163 0.000 2.262 28 D HA 0.124 4.764 4.640 0.001 0.000 0.212 28 D C 0.054 176.303 176.300 -0.084 0.000 0.964 28 D CA 1.167 55.120 54.000 -0.078 0.000 0.875 28 D CB 0.346 41.174 40.800 0.046 0.000 0.996 28 D HN 0.900 nan 8.370 nan 0.000 0.497 29 H N -4.465 114.462 119.070 -0.239 0.000 2.883 29 H HA 0.369 4.925 4.556 0.001 0.000 0.277 29 H C -1.530 173.559 175.328 -0.399 0.000 1.451 29 H CA -1.142 54.702 56.048 -0.341 0.000 1.157 29 H CB 0.137 29.793 29.762 -0.177 0.000 1.851 29 H HN -0.214 nan 8.280 nan 0.000 0.566 30 Y N -0.552 119.625 120.300 -0.206 0.000 2.403 30 Y HA 0.420 4.971 4.550 0.001 0.000 0.323 30 Y C -2.229 173.526 175.900 -0.242 0.000 1.226 30 Y CA -2.912 54.902 58.100 -0.476 0.000 1.235 30 Y CB 0.506 38.313 38.460 -1.088 0.000 1.248 30 Y HN 0.449 nan 8.280 nan 0.000 0.489 31 P HA 0.141 nan 4.420 nan 0.000 0.263 31 P C 0.605 178.027 177.300 0.203 0.000 1.195 31 P CA 1.462 64.626 63.100 0.107 0.000 0.762 31 P CB 0.395 32.186 31.700 0.152 0.000 0.799 32 G N 2.629 111.548 108.800 0.199 0.000 2.213 32 G HA2 -0.053 3.907 3.960 0.001 0.000 0.226 32 G HA3 -0.053 3.907 3.960 0.001 0.000 0.226 32 G C 0.792 175.775 174.900 0.137 0.000 0.992 32 G CA 0.189 45.391 45.100 0.169 0.000 0.632 32 G HN 0.991 nan 8.290 nan 0.000 0.511 33 G N -0.737 108.172 108.800 0.182 0.000 2.253 33 G HA2 -0.163 3.797 3.960 0.001 0.000 0.209 33 G HA3 -0.163 3.797 3.960 0.001 0.000 0.209 33 G C 0.311 175.259 174.900 0.080 0.000 0.997 33 G CA 1.103 46.230 45.100 0.045 0.000 0.640 33 G HN 1.419 nan 8.290 nan 0.000 0.496 34 Q N 2.315 122.218 119.800 0.171 0.000 2.315 34 Q HA 0.394 4.735 4.340 0.001 0.000 0.289 34 Q C 0.973 177.091 176.000 0.198 0.000 1.044 34 Q CA 0.931 56.858 55.803 0.207 0.000 0.920 34 Q CB 0.285 29.218 28.738 0.325 0.000 1.214 34 Q HN 0.573 nan 8.270 nan 0.000 0.392 35 T N 1.367 115.992 114.554 0.119 0.000 2.882 35 T HA 0.393 4.744 4.350 0.001 0.000 0.287 35 T C 0.657 175.382 174.700 0.042 0.000 1.014 35 T CA -0.887 61.238 62.100 0.041 0.000 1.049 35 T CB 0.643 69.526 68.868 0.025 0.000 1.001 35 T HN 0.509 nan 8.240 nan 0.000 0.525 36 L N 1.523 122.671 121.223 -0.124 0.000 2.476 36 L HA 0.302 4.642 4.340 0.001 0.000 0.255 36 L C -1.919 175.017 176.870 0.109 0.000 1.218 36 L CA -2.105 52.679 54.840 -0.094 0.000 0.819 36 L CB -0.416 41.524 42.059 -0.197 0.000 1.119 36 L HN 0.451 nan 8.230 nan 0.000 0.485 37 P HA -0.032 nan 4.420 nan 0.000 0.266 37 P C -0.429 176.947 177.300 0.126 0.000 1.193 37 P CA 0.259 63.489 63.100 0.217 0.000 0.770 37 P CB 0.350 32.174 31.700 0.206 0.000 0.836 38 T N -0.357 114.273 114.554 0.126 0.000 3.514 38 T HA 0.352 4.703 4.350 0.001 0.000 0.259 38 T C -2.424 172.310 174.700 0.057 0.000 1.466 38 T CA -2.007 60.136 62.100 0.072 0.000 1.562 38 T CB -0.397 68.508 68.868 0.060 0.000 0.924 38 T HN 0.161 nan 8.240 nan 0.000 0.678 39 P HA 0.260 nan 4.420 nan 0.000 0.271 39 P C 0.635 177.925 177.300 -0.017 0.000 1.233 39 P CA -0.413 62.688 63.100 0.001 0.000 0.789 39 P CB 1.355 33.042 31.700 -0.022 0.000 0.951 40 K N -0.022 120.358 120.400 -0.034 0.000 2.155 40 K HA 0.161 4.481 4.320 0.001 0.000 0.203 40 K C 0.896 177.475 176.600 -0.035 0.000 1.052 40 K CA 1.071 57.346 56.287 -0.021 0.000 0.948 40 K CB 0.026 32.523 32.500 -0.005 0.000 0.728 40 K HN 0.596 nan 8.250 nan 0.000 0.448 41 A N 0.815 123.597 122.820 -0.064 0.000 2.599 41 A HA 0.626 4.946 4.320 0.001 0.000 0.290 41 A C -1.594 175.924 177.584 -0.109 0.000 1.101 41 A CA -0.958 51.035 52.037 -0.074 0.000 0.674 41 A CB 1.057 20.031 19.000 -0.044 0.000 1.277 41 A HN 0.219 nan 8.150 nan 0.000 0.419 42 I N -2.100 118.372 120.570 -0.164 0.000 2.582 42 I HA 0.620 4.791 4.170 0.001 0.000 0.292 42 I C -1.417 174.549 176.117 -0.251 0.000 1.066 42 I CA -0.591 60.544 61.300 -0.274 0.000 1.053 42 I CB 2.519 40.132 38.000 -0.646 0.000 1.241 42 I HN 0.336 nan 8.210 nan 0.000 0.421 43 D N 6.978 127.323 120.400 -0.092 0.000 2.895 43 D HA 0.314 4.954 4.640 0.001 0.000 0.258 43 D C -0.806 175.549 176.300 0.092 0.000 1.311 43 D CA 0.401 54.405 54.000 0.006 0.000 0.843 43 D CB 0.139 40.997 40.800 0.097 0.000 1.055 43 D HN 0.510 nan 8.370 nan 0.000 0.486 44 F N -2.431 117.521 119.950 0.004 0.000 2.745 44 F HA 0.533 5.060 4.527 0.001 0.000 0.316 44 F C -0.573 175.219 175.800 -0.015 0.000 1.155 44 F CA -1.177 56.823 58.000 0.000 0.000 0.937 44 F CB 0.861 39.858 39.000 -0.005 0.000 1.361 44 F HN -0.408 nan 8.300 nan 0.000 0.472 45 T N 2.191 116.882 114.554 0.228 0.000 2.771 45 T HA 0.477 4.828 4.350 0.001 0.000 0.281 45 T C -2.826 172.008 174.700 0.222 0.000 0.982 45 T CA -1.330 60.823 62.100 0.089 0.000 0.978 45 T CB 1.320 70.214 68.868 0.043 0.000 0.930 45 T HN 0.293 nan 8.240 nan 0.000 0.447 46 P HA 0.279 nan 4.420 nan 0.000 0.264 46 P C 1.001 178.298 177.300 -0.004 0.000 1.193 46 P CA 0.786 63.987 63.100 0.169 0.000 0.763 46 P CB 0.410 32.163 31.700 0.089 0.000 0.810 47 G N 1.763 110.510 108.800 -0.088 0.000 2.284 47 G HA2 -0.169 3.791 3.960 0.001 0.000 0.201 47 G HA3 -0.169 3.791 3.960 0.001 0.000 0.201 47 G C 0.054 174.657 174.900 -0.494 0.000 0.998 47 G CA -0.475 44.481 45.100 -0.241 0.000 0.651 47 G HN 0.540 nan 8.290 nan 0.000 0.489 48 Q N -0.120 119.450 119.800 -0.383 0.000 2.312 48 Q HA 0.619 4.960 4.340 0.001 0.000 0.236 48 Q C -0.042 175.857 176.000 -0.169 0.000 0.965 48 Q CA -0.742 54.829 55.803 -0.387 0.000 0.894 48 Q CB 1.736 30.449 28.738 -0.043 0.000 1.225 48 Q HN 0.334 nan 8.270 nan 0.000 0.478 49 L N 2.480 123.720 121.223 0.028 0.000 2.385 49 L HA 0.083 4.423 4.340 0.001 0.000 0.281 49 L C -0.408 176.521 176.870 0.097 0.000 1.106 49 L CA 0.924 55.804 54.840 0.066 0.000 0.856 49 L CB -0.007 42.082 42.059 0.049 0.000 1.186 49 L HN 0.689 nan 8.230 nan 0.000 0.453 50 L N 4.353 125.537 121.223 -0.064 0.000 2.672 50 L HA 0.317 4.658 4.340 0.001 0.000 0.236 50 L C 1.789 178.568 176.870 -0.151 0.000 1.092 50 L CA 0.536 55.290 54.840 -0.142 0.000 0.887 50 L CB 0.081 41.907 42.059 -0.389 0.000 1.168 50 L HN 0.802 nan 8.230 nan 0.000 0.502 51 G N -0.090 108.605 108.800 -0.176 0.000 3.141 51 G HA2 0.004 3.964 3.960 0.001 0.000 0.218 51 G HA3 0.004 3.964 3.960 0.001 0.000 0.218 51 G C 0.629 175.010 174.900 -0.865 0.000 1.170 51 G CA 0.317 45.184 45.100 -0.389 0.000 0.769 51 G HN 0.317 nan 8.290 nan 0.000 0.546 52 S N -0.520 114.915 115.700 -0.440 0.000 2.672 52 S HA 0.341 4.811 4.470 0.001 0.000 0.276 52 S C 1.754 176.254 174.600 -0.166 0.000 1.207 52 S CA 0.010 58.037 58.200 -0.288 0.000 1.002 52 S CB 1.654 64.911 63.200 0.095 0.000 0.998 52 S HN 0.516 nan 8.310 nan 0.000 0.542 53 V N -0.168 119.673 119.914 -0.122 0.000 2.380 53 V HA -0.141 3.980 4.120 0.001 0.000 0.251 53 V C 2.014 178.050 176.094 -0.096 0.000 1.063 53 V CA 2.259 64.505 62.300 -0.090 0.000 1.055 53 V CB -1.800 29.986 31.823 -0.063 0.000 0.657 53 V HN 0.824 nan 8.190 nan 0.000 0.455 54 S N 0.899 116.526 115.700 -0.121 0.000 2.489 54 S HA 0.169 4.640 4.470 0.001 0.000 0.228 54 S C 1.918 176.308 174.600 -0.348 0.000 0.995 54 S CA 0.910 58.943 58.200 -0.279 0.000 0.934 54 S CB -0.041 62.872 63.200 -0.480 0.000 0.771 54 S HN 0.835 nan 8.310 nan 0.000 0.522 55 G N 0.973 109.667 108.800 -0.176 0.000 2.430 55 G HA2 -0.041 3.919 3.960 0.001 0.000 0.216 55 G HA3 -0.041 3.919 3.960 0.001 0.000 0.216 55 G C 0.306 175.160 174.900 -0.077 0.000 1.146 55 G CA 0.236 45.291 45.100 -0.075 0.000 0.793 55 G HN 0.547 nan 8.290 nan 0.000 0.537 56 E N -0.812 119.341 120.200 -0.078 0.000 2.805 56 E HA -0.248 4.102 4.350 0.001 0.000 0.266 56 E C 0.692 177.281 176.600 -0.018 0.000 1.092 56 E CA 0.420 56.795 56.400 -0.041 0.000 0.781 56 E CB -1.577 28.112 29.700 -0.018 0.000 1.379 56 E HN 0.492 nan 8.360 nan 0.000 0.433 57 L N -2.814 118.374 121.223 -0.057 0.000 4.179 57 L HA -0.343 3.998 4.340 0.001 0.000 0.418 57 L C 1.131 177.975 176.870 -0.043 0.000 1.168 57 L CA 0.834 55.627 54.840 -0.079 0.000 0.972 57 L CB -2.137 39.921 42.059 -0.002 0.000 2.005 57 L HN 0.629 nan 8.230 nan 0.000 0.935 58 G N -0.575 108.231 108.800 0.011 0.000 2.225 58 G HA2 -0.323 3.637 3.960 0.001 0.000 0.267 58 G HA3 -0.323 3.637 3.960 0.001 0.000 0.267 58 G C 0.601 175.614 174.900 0.189 0.000 1.024 58 G CA 0.500 45.693 45.100 0.155 0.000 0.784 58 G HN 0.461 nan 8.290 nan 0.000 0.507 59 L N -1.293 120.024 121.223 0.156 0.000 2.554 59 L HA 0.248 4.588 4.340 0.001 0.000 0.225 59 L C 2.738 179.734 176.870 0.209 0.000 1.104 59 L CA 0.532 55.506 54.840 0.224 0.000 0.866 59 L CB -0.179 42.002 42.059 0.203 0.000 1.047 59 L HN 0.334 nan 8.230 nan 0.000 0.468 60 R N 1.151 121.728 120.500 0.129 0.000 2.080 60 R HA -0.227 4.113 4.340 0.001 0.000 0.236 60 R C 2.324 178.672 176.300 0.081 0.000 1.137 60 R CA 1.844 57.996 56.100 0.088 0.000 0.943 60 R CB -0.032 30.297 30.300 0.049 0.000 0.846 60 R HN 0.159 nan 8.270 nan 0.000 0.431 61 K N -0.518 119.941 120.400 0.098 0.000 2.009 61 K HA -0.256 4.065 4.320 0.001 0.000 0.210 61 K C 2.164 178.826 176.600 0.103 0.000 1.049 61 K CA 1.911 58.249 56.287 0.084 0.000 0.929 61 K CB -0.483 32.071 32.500 0.089 0.000 0.714 61 K HN 0.219 nan 8.250 nan 0.000 0.440 62 Y N 1.702 122.044 120.300 0.070 0.000 2.081 62 Y HA -0.260 4.290 4.550 0.001 0.000 0.280 62 Y C 1.784 177.746 175.900 0.103 0.000 1.163 62 Y CA 1.838 59.990 58.100 0.088 0.000 1.135 62 Y CB -0.506 38.021 38.460 0.111 0.000 0.970 62 Y HN 0.049 nan 8.280 nan 0.000 0.498 63 L N -0.022 121.026 121.223 -0.291 0.000 2.027 63 L HA -0.186 4.154 4.340 0.001 0.000 0.206 63 L C 2.533 179.289 176.870 -0.189 0.000 1.074 63 L CA 1.870 56.531 54.840 -0.298 0.000 0.745 63 L CB -0.639 41.412 42.059 -0.014 0.000 0.898 63 L HN 0.250 nan 8.230 nan 0.000 0.433 64 E N -0.023 120.116 120.200 -0.100 0.000 2.077 64 E HA -0.206 4.144 4.350 0.001 0.000 0.193 64 E C 2.297 178.819 176.600 -0.130 0.000 0.989 64 E CA 1.581 57.925 56.400 -0.094 0.000 0.800 64 E CB -0.098 29.576 29.700 -0.042 0.000 0.746 64 E HN 0.507 nan 8.360 nan 0.000 0.452 65 S N 0.979 116.614 115.700 -0.109 0.000 2.442 65 S HA -0.098 4.372 4.470 0.001 0.000 0.236 65 S C 1.465 175.974 174.600 -0.151 0.000 1.007 65 S CA 0.878 59.020 58.200 -0.096 0.000 0.965 65 S CB -0.121 63.059 63.200 -0.033 0.000 0.773 65 S HN 0.168 nan 8.310 nan 0.000 0.504 66 N N 0.971 119.522 118.700 -0.248 0.000 2.270 66 N HA 0.202 4.942 4.740 0.001 0.000 0.198 66 N C 1.099 176.269 175.510 -0.567 0.000 1.117 66 N CA 0.707 53.567 53.050 -0.316 0.000 0.845 66 N CB 0.727 39.029 38.487 -0.307 0.000 0.980 66 N HN 0.700 nan 8.380 nan 0.000 0.486 67 G N 0.802 109.303 108.800 -0.499 0.000 2.176 67 G HA2 -0.181 3.779 3.960 0.001 0.000 0.232 67 G HA3 -0.181 3.779 3.960 0.001 0.000 0.232 67 G C -0.237 174.257 174.900 -0.678 0.000 0.986 67 G CA -0.269 44.482 45.100 -0.581 0.000 0.643 67 G HN 0.425 nan 8.290 nan 0.000 0.522 68 H N 0.600 119.522 119.070 -0.246 0.000 2.472 68 H HA 0.561 5.118 4.556 0.001 0.000 0.338 68 H C -0.185 175.075 175.328 -0.112 0.000 1.133 68 H CA 0.065 55.988 56.048 -0.208 0.000 1.216 68 H CB 1.393 30.960 29.762 -0.324 0.000 1.497 68 H HN 0.073 nan 8.280 nan 0.000 0.500 69 T N 3.559 118.151 114.554 0.063 0.000 2.780 69 T HA 0.181 4.531 4.350 0.001 0.000 0.294 69 T C 0.229 174.971 174.700 0.070 0.000 0.949 69 T CA -0.515 61.611 62.100 0.043 0.000 1.074 69 T CB 0.263 69.150 68.868 0.032 0.000 0.910 69 T HN 0.177 nan 8.240 nan 0.000 0.501 70 L N 6.233 127.492 121.223 0.059 0.000 2.295 70 L HA 0.571 4.912 4.340 0.001 0.000 0.281 70 L C -0.957 175.945 176.870 0.055 0.000 1.018 70 L CA -0.399 54.481 54.840 0.067 0.000 0.841 70 L CB 0.865 42.964 42.059 0.067 0.000 1.218 70 L HN 0.390 nan 8.230 nan 0.000 0.424 71 V N 6.233 126.186 119.914 0.064 0.000 2.334 71 V HA 0.456 4.577 4.120 0.001 0.000 0.281 71 V C -0.225 175.912 176.094 0.070 0.000 1.016 71 V CA -0.614 61.723 62.300 0.061 0.000 0.832 71 V CB 1.642 33.504 31.823 0.066 0.000 0.999 71 V HN 0.481 nan 8.190 nan 0.000 0.439 72 V N 4.480 124.426 119.914 0.053 0.000 2.398 72 V HA 0.739 4.859 4.120 0.001 0.000 0.286 72 V C 0.159 176.284 176.094 0.052 0.000 1.026 72 V CA -0.024 62.303 62.300 0.045 0.000 0.868 72 V CB 1.801 33.634 31.823 0.017 0.000 0.982 72 V HN 0.937 nan 8.190 nan 0.000 0.443 73 T N 1.904 116.500 114.554 0.070 0.000 2.853 73 T HA 0.341 4.692 4.350 0.001 0.000 0.311 73 T C 0.570 175.336 174.700 0.110 0.000 1.307 73 T CA 0.239 62.390 62.100 0.086 0.000 1.019 73 T CB 1.953 70.894 68.868 0.123 0.000 1.264 73 T HN 0.755 nan 8.240 nan 0.000 0.497 74 S N 1.205 116.977 115.700 0.121 0.000 2.524 74 S HA 0.195 4.665 4.470 0.001 0.000 0.215 74 S C 0.406 175.245 174.600 0.398 0.000 0.986 74 S CA -0.064 58.268 58.200 0.221 0.000 0.911 74 S CB 0.027 63.213 63.200 -0.024 0.000 0.805 74 S HN 0.659 nan 8.310 nan 0.000 0.501 75 D N 3.162 123.708 120.400 0.244 0.000 2.455 75 D HA 0.165 4.806 4.640 0.001 0.000 0.234 75 D C 0.915 177.335 176.300 0.201 0.000 1.224 75 D CA 0.014 54.143 54.000 0.215 0.000 0.999 75 D CB 0.341 41.234 40.800 0.154 0.000 1.072 75 D HN 0.653 nan 8.370 nan 0.000 0.514 76 K N 0.926 121.409 120.400 0.138 0.000 2.380 76 K HA 0.176 4.496 4.320 0.001 0.000 0.198 76 K C -0.401 176.222 176.600 0.039 0.000 1.070 76 K CA -0.328 55.966 56.287 0.011 0.000 1.040 76 K CB 0.734 33.056 32.500 -0.296 0.000 0.903 76 K HN 0.027 nan 8.250 nan 0.000 0.549 77 D N 1.532 121.947 120.400 0.025 0.000 2.217 77 D HA 0.416 5.057 4.640 0.001 0.000 0.243 77 D C 0.275 176.609 176.300 0.057 0.000 1.054 77 D CA 0.494 54.509 54.000 0.025 0.000 0.838 77 D CB 1.678 42.447 40.800 -0.051 0.000 1.162 77 D HN 0.391 nan 8.370 nan 0.000 0.472 78 G N 3.102 111.940 108.800 0.063 0.000 2.707 78 G HA2 -0.147 3.813 3.960 0.001 0.000 0.686 78 G HA3 -0.147 3.813 3.960 0.001 0.000 0.686 78 G C -2.206 172.735 174.900 0.067 0.000 1.315 78 G CA -0.781 44.349 45.100 0.051 0.000 0.832 78 G HN 0.314 nan 8.290 nan 0.000 0.573 79 P HA 0.124 nan 4.420 nan 0.000 0.231 79 P C 0.523 177.840 177.300 0.029 0.000 1.168 79 P CA 1.240 64.359 63.100 0.031 0.000 0.779 79 P CB 0.253 31.964 31.700 0.018 0.000 0.844 80 D N -0.458 119.963 120.400 0.035 0.000 2.340 80 D HA 0.025 4.665 4.640 0.001 0.000 0.217 80 D C 0.672 177.002 176.300 0.050 0.000 1.081 80 D CA 0.262 54.283 54.000 0.034 0.000 0.842 80 D CB 0.019 40.836 40.800 0.029 0.000 0.934 80 D HN 0.212 nan 8.370 nan 0.000 0.511 81 S N -0.647 115.096 115.700 0.072 0.000 2.579 81 S HA 0.104 4.574 4.470 0.001 0.000 0.275 81 S C 1.694 176.356 174.600 0.103 0.000 1.345 81 S CA -0.729 57.535 58.200 0.107 0.000 1.031 81 S CB 1.909 65.208 63.200 0.164 0.000 0.892 81 S HN -0.111 nan 8.310 nan 0.000 0.529 82 V N 1.916 121.902 119.914 0.120 0.000 2.332 82 V HA -0.154 3.967 4.120 0.001 0.000 0.248 82 V C 1.942 178.116 176.094 0.134 0.000 1.055 82 V CA 2.328 64.692 62.300 0.107 0.000 1.038 82 V CB -1.320 30.574 31.823 0.118 0.000 0.651 82 V HN 0.906 nan 8.190 nan 0.000 0.450 83 F N 1.521 121.497 119.950 0.043 0.000 2.065 83 F HA -0.282 4.245 4.527 0.001 0.000 0.298 83 F C 2.468 178.287 175.800 0.031 0.000 1.112 83 F CA 2.482 60.505 58.000 0.038 0.000 1.212 83 F CB -0.549 38.473 39.000 0.037 0.000 0.975 83 F HN 0.252 nan 8.300 nan 0.000 0.476 84 E N -0.131 119.992 120.200 -0.128 0.000 2.118 84 E HA -0.214 4.136 4.350 0.001 0.000 0.195 84 E C 2.352 178.840 176.600 -0.186 0.000 0.992 84 E CA 1.506 57.763 56.400 -0.239 0.000 0.804 84 E CB -0.090 29.587 29.700 -0.039 0.000 0.741 84 E HN 0.365 nan 8.360 nan 0.000 0.458 85 R N 0.258 120.705 120.500 -0.087 0.000 2.075 85 R HA -0.082 4.258 4.340 0.001 0.000 0.232 85 R C 2.003 178.257 176.300 -0.076 0.000 1.126 85 R CA 1.134 57.198 56.100 -0.059 0.000 0.963 85 R CB -0.283 30.008 30.300 -0.015 0.000 0.858 85 R HN 0.253 nan 8.270 nan 0.000 0.435 86 E N 1.006 121.155 120.200 -0.085 0.000 2.285 86 E HA -0.092 4.258 4.350 0.001 0.000 0.194 86 E C 1.974 178.504 176.600 -0.118 0.000 0.997 86 E CA 0.316 56.675 56.400 -0.067 0.000 0.845 86 E CB -0.126 29.569 29.700 -0.008 0.000 0.782 86 E HN 0.118 nan 8.360 nan 0.000 0.491 87 L N 1.450 122.520 121.223 -0.254 0.000 2.131 87 L HA -0.149 4.191 4.340 0.001 0.000 0.210 87 L C 2.387 179.168 176.870 -0.147 0.000 1.092 87 L CA 1.158 55.826 54.840 -0.287 0.000 0.759 87 L CB -0.605 41.116 42.059 -0.564 0.000 0.903 87 L HN 0.034 nan 8.230 nan 0.000 0.435 88 V N -1.476 118.369 119.914 -0.114 0.000 2.453 88 V HA -0.213 3.907 4.120 0.001 0.000 0.252 88 V C 1.485 177.558 176.094 -0.034 0.000 1.068 88 V CA 2.075 64.336 62.300 -0.065 0.000 1.070 88 V CB -1.217 30.575 31.823 -0.052 0.000 0.664 88 V HN 0.733 nan 8.190 nan 0.000 0.461 89 D N -0.024 120.360 120.400 -0.027 0.000 2.535 89 D HA 0.400 5.041 4.640 0.001 0.000 0.229 89 D C 0.589 176.898 176.300 0.015 0.000 1.238 89 D CA 0.311 54.311 54.000 -0.001 0.000 0.824 89 D CB 0.054 40.857 40.800 0.005 0.000 1.045 89 D HN 0.719 nan 8.370 nan 0.000 0.500 90 A N 0.524 123.346 122.820 0.005 0.000 2.401 90 A HA 0.237 4.557 4.320 0.001 0.000 0.259 90 A C 0.864 178.479 177.584 0.051 0.000 1.103 90 A CA -0.296 51.761 52.037 0.034 0.000 0.789 90 A CB 0.601 19.615 19.000 0.023 0.000 1.035 90 A HN 0.029 nan 8.150 nan 0.000 0.491 91 D N 0.697 121.150 120.400 0.088 0.000 2.162 91 D HA 0.047 4.688 4.640 0.001 0.000 0.205 91 D C 0.029 176.374 176.300 0.075 0.000 0.964 91 D CA 1.485 55.557 54.000 0.120 0.000 0.847 91 D CB 0.279 41.203 40.800 0.207 0.000 0.988 91 D HN 0.269 nan 8.370 nan 0.000 0.480 92 V N 1.545 121.494 119.914 0.057 0.000 2.638 92 V HA 0.288 4.408 4.120 0.001 0.000 0.306 92 V C -0.188 175.916 176.094 0.017 0.000 1.052 92 V CA -0.761 61.522 62.300 -0.030 0.000 0.885 92 V CB 2.740 34.525 31.823 -0.064 0.000 0.999 92 V HN -0.248 nan 8.190 nan 0.000 0.424 93 V N 6.200 126.117 119.914 0.006 0.000 2.417 93 V HA 0.573 4.694 4.120 0.001 0.000 0.291 93 V C -0.360 175.750 176.094 0.027 0.000 1.024 93 V CA -0.353 61.994 62.300 0.079 0.000 0.861 93 V CB 1.728 33.646 31.823 0.158 0.000 0.985 93 V HN 0.702 nan 8.190 nan 0.000 0.436 94 I N 4.618 125.207 120.570 0.032 0.000 2.465 94 I HA 0.726 4.897 4.170 0.001 0.000 0.291 94 I C -0.145 175.954 176.117 -0.030 0.000 1.014 94 I CA -0.151 61.145 61.300 -0.007 0.000 1.093 94 I CB 2.174 40.172 38.000 -0.003 0.000 1.267 94 I HN 0.737 nan 8.210 nan 0.000 0.431 95 S N 4.454 120.112 115.700 -0.069 0.000 2.570 95 S HA 0.589 5.060 4.470 0.001 0.000 0.270 95 S C -1.345 173.125 174.600 -0.217 0.000 1.149 95 S CA -0.988 57.122 58.200 -0.151 0.000 0.837 95 S CB 2.056 65.101 63.200 -0.259 0.000 1.124 95 S HN 0.597 nan 8.310 nan 0.000 0.465 96 Q N 0.792 120.436 119.800 -0.261 0.000 2.274 96 Q HA 0.428 4.769 4.340 0.001 0.000 0.260 96 Q C -2.117 173.499 176.000 -0.639 0.000 0.974 96 Q CA -2.436 53.130 55.803 -0.395 0.000 0.876 96 Q CB 1.613 30.291 28.738 -0.099 0.000 1.297 96 Q HN 0.406 nan 8.270 nan 0.000 0.446 97 P HA -0.164 nan 4.420 nan 0.000 0.219 97 P C 0.159 177.073 177.300 -0.642 0.000 1.146 97 P CA 1.297 63.918 63.100 -0.799 0.000 0.808 97 P CB 0.137 31.445 31.700 -0.653 0.000 0.779 98 F N -3.251 116.594 119.950 -0.175 0.000 2.365 98 F HA 0.005 4.532 4.527 0.000 0.000 0.300 98 F C 1.341 177.247 175.800 0.177 0.000 1.090 98 F CA 0.257 58.195 58.000 -0.103 0.000 1.408 98 F CB -0.746 38.160 39.000 -0.156 0.000 1.060 98 F HN 0.051 nan 8.300 nan 0.000 0.534 99 W N 3.915 125.204 121.300 -0.019 0.000 1.752 99 W HA 0.243 4.903 4.660 0.001 0.000 0.308 99 W C -3.205 173.164 176.519 -0.250 0.000 0.978 99 W CA -1.685 55.633 57.345 -0.045 0.000 1.401 99 W CB 1.133 30.672 29.460 0.132 0.000 1.522 99 W HN -0.240 nan 8.180 nan 0.000 0.359 100 P HA 0.250 nan 4.420 nan 0.000 0.281 100 P C -0.272 176.494 177.300 -0.890 0.000 1.252 100 P CA 0.107 62.707 63.100 -0.834 0.000 0.778 100 P CB 1.625 32.690 31.700 -1.058 0.000 0.895 101 A N 4.632 127.029 122.820 -0.705 0.000 2.391 101 A HA 0.302 4.622 4.320 0.001 0.000 0.316 101 A C -0.452 176.934 177.584 -0.330 0.000 1.381 101 A CA -0.504 51.107 52.037 -0.711 0.000 0.998 101 A CB -0.845 17.510 19.000 -1.075 0.000 1.147 101 A HN 0.418 nan 8.150 nan 0.000 0.545 102 Y N 1.864 122.117 120.300 -0.077 0.000 2.569 102 Y HA 0.156 4.706 4.550 0.001 0.000 0.332 102 Y C 0.557 176.549 175.900 0.152 0.000 1.120 102 Y CA 0.388 58.537 58.100 0.082 0.000 1.416 102 Y CB 0.447 38.938 38.460 0.052 0.000 1.210 102 Y HN 0.507 nan 8.280 nan 0.000 0.528 103 L N 5.408 126.797 121.223 0.276 0.000 2.407 103 L HA 0.222 4.562 4.340 0.001 0.000 0.261 103 L C 0.414 177.375 176.870 0.152 0.000 1.108 103 L CA -0.596 54.368 54.840 0.207 0.000 0.995 103 L CB -0.208 41.932 42.059 0.136 0.000 1.349 103 L HN 0.720 nan 8.230 nan 0.000 0.423 104 T N -1.599 113.049 114.554 0.157 0.000 2.766 104 T HA 0.210 4.561 4.350 0.001 0.000 0.295 104 T C -1.640 173.100 174.700 0.068 0.000 1.024 104 T CA -1.518 60.644 62.100 0.103 0.000 1.018 104 T CB 0.754 69.674 68.868 0.087 0.000 1.002 104 T HN 0.137 nan 8.240 nan 0.000 0.532 105 P HA -0.102 nan 4.420 nan 0.000 0.216 105 P C 1.217 178.533 177.300 0.026 0.000 1.153 105 P CA 1.215 64.333 63.100 0.030 0.000 0.858 105 P CB 0.009 31.723 31.700 0.022 0.000 0.789 106 E N -0.323 119.893 120.200 0.028 0.000 2.077 106 E HA -0.145 4.206 4.350 0.001 0.000 0.193 106 E C 2.211 178.822 176.600 0.018 0.000 0.989 106 E CA 1.182 57.594 56.400 0.021 0.000 0.800 106 E CB -0.706 29.007 29.700 0.022 0.000 0.746 106 E HN 0.219 nan 8.360 nan 0.000 0.452 107 R N 0.035 120.556 120.500 0.034 0.000 2.092 107 R HA 0.043 4.383 4.340 0.001 0.000 0.231 107 R C 2.371 178.677 176.300 0.010 0.000 1.119 107 R CA 0.979 57.092 56.100 0.022 0.000 0.970 107 R CB -0.287 30.057 30.300 0.074 0.000 0.864 107 R HN 0.188 nan 8.270 nan 0.000 0.440 108 I N 0.431 121.017 120.570 0.027 0.000 2.286 108 I HA -0.263 3.907 4.170 0.001 0.000 0.248 108 I C 2.444 178.565 176.117 0.006 0.000 1.115 108 I CA 1.169 62.480 61.300 0.017 0.000 1.392 108 I CB -0.305 37.707 38.000 0.021 0.000 1.065 108 I HN 0.219 nan 8.210 nan 0.000 0.418 109 A N 0.531 123.355 122.820 0.006 0.000 1.969 109 A HA -0.183 4.138 4.320 0.001 0.000 0.218 109 A C 2.265 179.846 177.584 -0.004 0.000 1.169 109 A CA 1.389 53.427 52.037 0.002 0.000 0.635 109 A CB -0.322 18.681 19.000 0.004 0.000 0.810 109 A HN 0.317 nan 8.150 nan 0.000 0.445 110 K N -0.298 120.095 120.400 -0.012 0.000 2.296 110 K HA 0.154 4.474 4.320 0.001 0.000 0.200 110 K C 0.730 177.312 176.600 -0.031 0.000 1.048 110 K CA 0.525 56.799 56.287 -0.022 0.000 0.966 110 K CB -0.087 32.391 32.500 -0.037 0.000 0.754 110 K HN 0.367 nan 8.250 nan 0.000 0.466 111 A N 2.249 125.051 122.820 -0.030 0.000 2.915 111 A HA 0.067 4.388 4.320 0.001 0.000 0.292 111 A C 0.709 178.287 177.584 -0.010 0.000 1.632 111 A CA -0.149 51.869 52.037 -0.031 0.000 1.337 111 A CB 0.059 19.041 19.000 -0.031 0.000 1.111 111 A HN 0.023 nan 8.150 nan 0.000 0.569 112 K N 1.057 121.452 120.400 -0.008 0.000 2.211 112 K HA -0.071 4.249 4.320 0.001 0.000 0.203 112 K C 0.336 176.946 176.600 0.016 0.000 1.050 112 K CA 0.997 57.286 56.287 0.004 0.000 0.945 112 K CB 0.062 32.565 32.500 0.004 0.000 0.732 112 K HN 0.590 nan 8.250 nan 0.000 0.451 113 N N 0.612 119.324 118.700 0.020 0.000 2.236 113 N HA 0.013 4.753 4.740 0.001 0.000 0.196 113 N C -0.036 175.504 175.510 0.050 0.000 1.114 113 N CA -0.223 52.851 53.050 0.040 0.000 0.859 113 N CB 0.130 38.646 38.487 0.048 0.000 0.982 113 N HN 0.034 nan 8.380 nan 0.000 0.493 114 L N 1.389 122.632 121.223 0.033 0.000 2.534 114 L HA -0.009 4.331 4.340 0.001 0.000 0.271 114 L C 0.928 177.821 176.870 0.039 0.000 1.178 114 L CA 0.899 55.757 54.840 0.029 0.000 0.907 114 L CB 0.477 42.543 42.059 0.012 0.000 1.164 114 L HN -0.035 nan 8.230 nan 0.000 0.482 115 K N 4.257 124.685 120.400 0.047 0.000 2.436 115 K HA 0.321 4.642 4.320 0.001 0.000 0.198 115 K C -0.901 175.677 176.600 -0.036 0.000 1.174 115 K CA -0.195 56.139 56.287 0.080 0.000 0.951 115 K CB 0.570 33.223 32.500 0.255 0.000 1.040 115 K HN 0.437 nan 8.250 nan 0.000 0.536 116 L N 0.213 121.324 121.223 -0.186 0.000 2.470 116 L HA 0.601 4.942 4.340 0.001 0.000 0.268 116 L C -2.007 174.725 176.870 -0.231 0.000 0.964 116 L CA -0.715 53.919 54.840 -0.343 0.000 0.839 116 L CB 2.039 43.574 42.059 -0.874 0.000 1.276 116 L HN -0.008 nan 8.230 nan 0.000 0.403 117 A N 6.042 128.760 122.820 -0.170 0.000 2.285 117 A HA 0.665 4.985 4.320 0.001 0.000 0.310 117 A C -1.352 176.152 177.584 -0.133 0.000 1.266 117 A CA -0.399 51.571 52.037 -0.112 0.000 0.832 117 A CB 0.580 19.531 19.000 -0.082 0.000 1.163 117 A HN 0.792 nan 8.150 nan 0.000 0.499 118 L N 2.702 123.854 121.223 -0.119 0.000 2.307 118 L HA 0.569 4.909 4.340 0.001 0.000 0.284 118 L C -0.457 176.370 176.870 -0.072 0.000 1.023 118 L CA -0.267 54.501 54.840 -0.120 0.000 0.810 118 L CB 1.967 43.937 42.059 -0.149 0.000 1.231 118 L HN 0.644 nan 8.230 nan 0.000 0.423 119 T N 4.174 118.682 114.554 -0.076 0.000 2.743 119 T HA 0.399 4.750 4.350 0.001 0.000 0.292 119 T C 0.205 174.822 174.700 -0.139 0.000 0.972 119 T CA -0.366 61.700 62.100 -0.058 0.000 0.967 119 T CB 1.233 70.100 68.868 -0.001 0.000 0.926 119 T HN 0.653 nan 8.240 nan 0.000 0.459 120 A N 3.470 126.174 122.820 -0.194 0.000 2.922 120 A HA 0.725 5.045 4.320 0.001 0.000 0.298 120 A C 1.038 178.243 177.584 -0.632 0.000 1.588 120 A CA 0.164 52.037 52.037 -0.272 0.000 1.288 120 A CB -0.916 17.994 19.000 -0.150 0.000 1.130 120 A HN 1.222 nan 8.150 nan 0.000 0.557 121 G N 0.309 108.842 108.800 -0.445 0.000 2.291 121 G HA2 0.256 4.216 3.960 0.001 0.000 0.249 121 G HA3 0.256 4.216 3.960 0.001 0.000 0.249 121 G C -1.232 173.592 174.900 -0.128 0.000 1.340 121 G CA -0.517 44.362 45.100 -0.367 0.000 1.017 121 G HN 0.666 nan 8.290 nan 0.000 0.470 122 I N 1.007 121.541 120.570 -0.060 0.000 2.582 122 I HA 0.640 4.810 4.170 0.001 0.000 0.292 122 I C 0.334 176.484 176.117 0.055 0.000 1.066 122 I CA 0.154 61.470 61.300 0.026 0.000 1.053 122 I CB 2.157 40.201 38.000 0.072 0.000 1.241 122 I HN 2.033 nan 8.210 nan 0.000 0.421 123 G N 3.132 112.004 108.800 0.120 0.000 3.199 123 G HA2 -0.121 3.839 3.960 0.001 0.000 0.680 123 G HA3 -0.121 3.839 3.960 0.001 0.000 0.680 123 G C -0.240 174.770 174.900 0.184 0.000 1.197 123 G CA -0.640 44.579 45.100 0.198 0.000 1.143 123 G HN 0.537 nan 8.290 nan 0.000 0.492 124 S N 1.026 116.793 115.700 0.111 0.000 2.583 124 S HA 0.121 4.591 4.470 0.001 0.000 0.239 124 S C 1.809 176.300 174.600 -0.183 0.000 0.966 124 S CA 0.302 58.418 58.200 -0.139 0.000 0.973 124 S CB 0.080 63.126 63.200 -0.258 0.000 0.794 124 S HN 0.842 nan 8.310 nan 0.000 0.463 125 D N 1.559 122.014 120.400 0.091 0.000 2.350 125 D HA -0.193 4.447 4.640 0.001 0.000 0.216 125 D C 1.279 177.663 176.300 0.140 0.000 0.968 125 D CA 0.778 54.866 54.000 0.146 0.000 0.894 125 D CB -0.436 40.499 40.800 0.225 0.000 0.909 125 D HN 0.681 nan 8.370 nan 0.000 0.520 126 H N 0.206 119.350 119.070 0.123 0.000 2.547 126 H HA 0.206 4.763 4.556 0.001 0.000 0.266 126 H C 0.174 175.579 175.328 0.128 0.000 0.988 126 H CA -0.133 56.010 56.048 0.159 0.000 1.147 126 H CB -0.210 29.469 29.762 -0.138 0.000 1.365 126 H HN -0.035 nan 8.280 nan 0.000 0.589 127 V N 2.312 122.070 119.914 -0.260 0.000 2.459 127 V HA 0.044 4.164 4.120 0.001 0.000 0.295 127 V C -0.125 175.935 176.094 -0.057 0.000 1.029 127 V CA -1.000 61.196 62.300 -0.174 0.000 0.874 127 V CB 1.946 33.589 31.823 -0.300 0.000 0.985 127 V HN 0.182 nan 8.190 nan 0.000 0.438 128 D N 4.146 124.546 120.400 -0.000 0.000 2.348 128 D HA 0.142 4.782 4.640 0.001 0.000 0.259 128 D C 1.031 177.319 176.300 -0.019 0.000 1.296 128 D CA 0.141 54.147 54.000 0.009 0.000 0.931 128 D CB 0.825 41.640 40.800 0.026 0.000 1.067 128 D HN 0.469 nan 8.370 nan 0.000 0.503 129 L N 2.742 123.947 121.223 -0.030 0.000 2.201 129 L HA -0.158 4.182 4.340 0.001 0.000 0.212 129 L C 2.202 179.055 176.870 -0.029 0.000 1.105 129 L CA 0.680 55.490 54.840 -0.051 0.000 0.775 129 L CB -0.295 41.721 42.059 -0.071 0.000 0.913 129 L HN 0.428 nan 8.230 nan 0.000 0.440 130 Q N 0.369 120.162 119.800 -0.011 0.000 2.079 130 Q HA -0.139 4.201 4.340 0.001 0.000 0.200 130 Q C 2.265 178.262 176.000 -0.005 0.000 0.974 130 Q CA 2.103 57.903 55.803 -0.005 0.000 0.840 130 Q CB -0.053 28.687 28.738 0.003 0.000 0.898 130 Q HN 0.330 nan 8.270 nan 0.000 0.430 131 S N 0.272 115.970 115.700 -0.003 0.000 2.383 131 S HA -0.076 4.394 4.470 0.001 0.000 0.227 131 S C 1.957 176.553 174.600 -0.006 0.000 1.026 131 S CA 0.842 59.042 58.200 0.000 0.000 0.981 131 S CB -0.563 62.641 63.200 0.007 0.000 0.818 131 S HN 0.584 nan 8.310 nan 0.000 0.472 132 A N 1.701 124.511 122.820 -0.017 0.000 1.877 132 A HA -0.044 4.276 4.320 0.001 0.000 0.216 132 A C 2.088 179.661 177.584 -0.018 0.000 1.186 132 A CA 1.183 53.206 52.037 -0.024 0.000 0.620 132 A CB -0.749 18.223 19.000 -0.048 0.000 0.822 132 A HN 0.454 nan 8.150 nan 0.000 0.443 133 I N -0.054 120.504 120.570 -0.020 0.000 2.127 133 I HA -0.274 3.897 4.170 0.001 0.000 0.241 133 I C 1.951 178.066 176.117 -0.004 0.000 1.075 133 I CA 1.683 62.976 61.300 -0.013 0.000 1.334 133 I CB -0.487 37.505 38.000 -0.013 0.000 1.040 133 I HN 0.285 nan 8.210 nan 0.000 0.405 134 D N 0.647 121.046 120.400 -0.002 0.000 2.149 134 D HA -0.163 4.478 4.640 0.001 0.000 0.198 134 D C 1.977 178.280 176.300 0.005 0.000 0.990 134 D CA 1.195 55.196 54.000 0.002 0.000 0.839 134 D CB -0.227 40.574 40.800 0.003 0.000 0.948 134 D HN 0.289 nan 8.370 nan 0.000 0.460 135 R N 0.337 120.839 120.500 0.004 0.000 2.359 135 R HA 0.055 4.396 4.340 0.001 0.000 0.231 135 R C 0.142 176.449 176.300 0.012 0.000 0.913 135 R CA -0.184 55.920 56.100 0.008 0.000 1.075 135 R CB -0.203 30.102 30.300 0.008 0.000 1.087 135 R HN 0.015 nan 8.270 nan 0.000 0.515 136 N N 0.519 119.224 118.700 0.009 0.000 2.758 136 N HA -0.149 4.592 4.740 0.001 0.000 0.248 136 N C -1.172 174.349 175.510 0.019 0.000 1.076 136 N CA 0.376 53.435 53.050 0.015 0.000 0.696 136 N CB -1.081 37.419 38.487 0.022 0.000 0.979 136 N HN -0.056 nan 8.380 nan 0.000 0.550 137 V N 0.650 120.567 119.914 0.005 0.000 2.481 137 V HA 0.351 4.471 4.120 0.001 0.000 0.286 137 V C 1.002 177.086 176.094 -0.016 0.000 1.042 137 V CA -0.403 61.896 62.300 -0.003 0.000 0.928 137 V CB 1.766 33.579 31.823 -0.017 0.000 0.986 137 V HN 0.252 nan 8.190 nan 0.000 0.462 138 T N 4.532 119.075 114.554 -0.018 0.000 2.869 138 T HA 0.415 4.766 4.350 0.001 0.000 0.295 138 T C -0.214 174.435 174.700 -0.085 0.000 0.987 138 T CA -0.122 61.958 62.100 -0.033 0.000 1.109 138 T CB 1.021 69.889 68.868 -0.001 0.000 0.932 138 T HN 0.404 nan 8.240 nan 0.000 0.518 139 V N 2.800 122.661 119.914 -0.087 0.000 2.378 139 V HA 0.782 4.903 4.120 0.001 0.000 0.288 139 V C 0.040 176.073 176.094 -0.102 0.000 1.016 139 V CA -0.801 61.428 62.300 -0.118 0.000 0.840 139 V CB 1.061 32.794 31.823 -0.149 0.000 0.994 139 V HN 1.079 nan 8.190 nan 0.000 0.431 140 A N 4.725 127.482 122.820 -0.104 0.000 2.498 140 A HA 0.995 5.315 4.320 0.001 0.000 0.298 140 A C -0.675 176.855 177.584 -0.091 0.000 1.075 140 A CA -0.634 51.363 52.037 -0.068 0.000 0.714 140 A CB 1.956 20.928 19.000 -0.047 0.000 1.299 140 A HN 0.927 nan 8.150 nan 0.000 0.407 141 E N -0.215 119.947 120.200 -0.065 0.000 2.433 141 E HA 0.560 4.910 4.350 0.001 0.000 0.278 141 E C -1.519 175.001 176.600 -0.134 0.000 0.976 141 E CA -1.012 55.336 56.400 -0.086 0.000 0.793 141 E CB 1.681 31.360 29.700 -0.034 0.000 1.311 141 E HN 0.245 nan 8.360 nan 0.000 0.460 142 V N 1.985 121.813 119.914 -0.144 0.000 2.056 142 V HA 0.100 4.220 4.120 0.001 0.000 0.267 142 V C 0.058 176.198 176.094 0.077 0.000 1.535 142 V CA -0.278 61.921 62.300 -0.169 0.000 1.475 142 V CB -0.646 31.123 31.823 -0.089 0.000 1.441 142 V HN 0.694 nan 8.190 nan 0.000 0.500 143 T N 2.528 117.205 114.554 0.204 0.000 2.830 143 T HA -0.089 4.261 4.350 0.001 0.000 0.282 143 T C 0.727 175.527 174.700 0.166 0.000 1.024 143 T CA 0.958 63.181 62.100 0.204 0.000 1.144 143 T CB -0.204 68.823 68.868 0.265 0.000 1.035 143 T HN 0.718 nan 8.240 nan 0.000 0.507 144 Y N -0.604 119.633 120.300 -0.104 0.000 4.897 144 Y HA -0.367 4.184 4.550 0.001 0.000 0.263 144 Y C 2.156 177.815 175.900 -0.402 0.000 0.945 144 Y CA 0.792 58.657 58.100 -0.391 0.000 1.858 144 Y CB -2.220 35.709 38.460 -0.885 0.000 1.296 144 Y HN 0.976 nan 8.280 nan 0.000 0.490 145 C N 0.722 120.078 119.300 0.094 0.000 2.411 145 C HA -0.103 4.357 4.460 0.001 0.000 0.279 145 C C 1.763 176.915 174.990 0.270 0.000 1.288 145 C CA 1.660 60.826 59.018 0.247 0.000 1.764 145 C CB -0.933 26.990 27.740 0.305 0.000 1.974 145 C HN 0.782 nan 8.230 nan 0.000 0.498 146 N N -0.371 118.465 118.700 0.228 0.000 2.240 146 N HA 0.140 4.880 4.740 0.001 0.000 0.240 146 N C 0.738 176.359 175.510 0.185 0.000 1.277 146 N CA 0.432 53.616 53.050 0.224 0.000 0.873 146 N CB -0.782 37.862 38.487 0.262 0.000 1.222 146 N HN 0.361 nan 8.380 nan 0.000 0.507 147 S N 0.821 116.623 115.700 0.169 0.000 2.370 147 S HA -0.029 4.441 4.470 0.001 0.000 0.226 147 S C 1.612 176.313 174.600 0.169 0.000 1.033 147 S CA 0.788 59.063 58.200 0.125 0.000 1.011 147 S CB -0.113 63.094 63.200 0.012 0.000 0.852 147 S HN 0.273 nan 8.310 nan 0.000 0.457 148 I N 1.956 122.662 120.570 0.226 0.000 2.315 148 I HA -0.069 4.101 4.170 0.001 0.000 0.248 148 I C 2.343 178.551 176.117 0.152 0.000 1.117 148 I CA 0.980 62.394 61.300 0.189 0.000 1.404 148 I CB -1.812 36.305 38.000 0.196 0.000 1.071 148 I HN 0.192 nan 8.210 nan 0.000 0.419 149 S N 1.071 116.861 115.700 0.150 0.000 2.365 149 S HA -0.146 4.324 4.470 0.001 0.000 0.225 149 S C 2.268 176.944 174.600 0.128 0.000 1.039 149 S CA 1.466 59.742 58.200 0.127 0.000 1.033 149 S CB -0.641 62.630 63.200 0.118 0.000 0.887 149 S HN 0.281 nan 8.310 nan 0.000 0.447 150 V N 2.170 122.161 119.914 0.128 0.000 2.343 150 V HA -0.185 3.936 4.120 0.001 0.000 0.247 150 V C 2.715 178.893 176.094 0.141 0.000 1.051 150 V CA 1.631 64.008 62.300 0.129 0.000 1.036 150 V CB -1.361 30.538 31.823 0.128 0.000 0.654 150 V HN 0.558 nan 8.190 nan 0.000 0.451 151 A N -0.279 122.614 122.820 0.121 0.000 1.902 151 A HA -0.255 4.066 4.320 0.001 0.000 0.217 151 A C 2.181 179.824 177.584 0.099 0.000 1.181 151 A CA 1.945 54.042 52.037 0.100 0.000 0.623 151 A CB -0.474 18.586 19.000 0.099 0.000 0.818 151 A HN 0.639 nan 8.150 nan 0.000 0.443 152 E N -1.437 118.833 120.200 0.117 0.000 2.077 152 E HA -0.243 4.107 4.350 0.001 0.000 0.193 152 E C 1.985 178.655 176.600 0.117 0.000 0.989 152 E CA 1.439 57.903 56.400 0.107 0.000 0.800 152 E CB -0.299 29.472 29.700 0.118 0.000 0.746 152 E HN 0.817 nan 8.360 nan 0.000 0.452 153 H N 0.230 119.326 119.070 0.043 0.000 2.353 153 H HA -0.100 4.456 4.556 0.001 0.000 0.300 153 H C 2.013 177.346 175.328 0.008 0.000 1.090 153 H CA 1.413 57.483 56.048 0.036 0.000 1.327 153 H CB -0.029 29.768 29.762 0.059 0.000 1.383 153 H HN -0.063 nan 8.280 nan 0.000 0.508 154 V N -0.640 119.339 119.914 0.108 0.000 2.261 154 V HA -0.258 3.862 4.120 0.001 0.000 0.246 154 V C 2.443 178.505 176.094 -0.053 0.000 1.047 154 V CA 1.697 64.007 62.300 0.017 0.000 1.015 154 V CB -0.606 31.232 31.823 0.025 0.000 0.642 154 V HN 0.293 nan 8.190 nan 0.000 0.446 155 V N -0.572 119.309 119.914 -0.056 0.000 2.343 155 V HA -0.365 3.756 4.120 0.001 0.000 0.247 155 V C 2.322 178.331 176.094 -0.143 0.000 1.051 155 V CA 2.550 64.770 62.300 -0.133 0.000 1.036 155 V CB -0.630 31.119 31.823 -0.123 0.000 0.654 155 V HN 0.538 nan 8.190 nan 0.000 0.451 156 M N -0.892 118.651 119.600 -0.094 0.000 2.082 156 M HA -0.274 4.207 4.480 0.001 0.000 0.258 156 M C 2.226 178.460 176.300 -0.109 0.000 1.069 156 M CA 2.208 57.450 55.300 -0.096 0.000 1.102 156 M CB -0.135 32.389 32.600 -0.128 0.000 1.336 156 M HN 0.266 nan 8.290 nan 0.000 0.404 157 M N -0.391 119.128 119.600 -0.136 0.000 2.175 157 M HA -0.163 4.318 4.480 0.001 0.000 0.264 157 M C 1.996 178.218 176.300 -0.130 0.000 1.063 157 M CA 1.422 56.647 55.300 -0.126 0.000 1.119 157 M CB -0.364 32.156 32.600 -0.133 0.000 1.377 157 M HN 0.320 nan 8.290 nan 0.000 0.415 158 I N 0.359 120.837 120.570 -0.154 0.000 2.127 158 I HA -0.330 3.840 4.170 0.001 0.000 0.241 158 I C 2.231 178.211 176.117 -0.229 0.000 1.075 158 I CA 1.448 62.630 61.300 -0.197 0.000 1.334 158 I CB -0.392 37.485 38.000 -0.205 0.000 1.040 158 I HN 0.263 nan 8.210 nan 0.000 0.405 159 L N -0.204 120.893 121.223 -0.209 0.000 2.042 159 L HA -0.228 4.112 4.340 0.001 0.000 0.210 159 L C 2.670 179.471 176.870 -0.115 0.000 1.076 159 L CA 1.323 56.056 54.840 -0.178 0.000 0.749 159 L CB -0.617 41.349 42.059 -0.156 0.000 0.893 159 L HN 0.183 nan 8.230 nan 0.000 0.432 160 S N -0.107 115.564 115.700 -0.049 0.000 2.382 160 S HA -0.124 4.346 4.470 0.001 0.000 0.228 160 S C 1.963 176.597 174.600 0.056 0.000 1.027 160 S CA 1.168 59.411 58.200 0.073 0.000 0.991 160 S CB -0.240 63.042 63.200 0.135 0.000 0.823 160 S HN 0.279 nan 8.310 nan 0.000 0.469 161 L N 0.747 121.951 121.223 -0.033 0.000 2.023 161 L HA -0.054 4.286 4.340 0.001 0.000 0.205 161 L C 2.382 179.176 176.870 -0.128 0.000 1.073 161 L CA 0.945 55.776 54.840 -0.016 0.000 0.745 161 L CB -0.671 41.358 42.059 -0.051 0.000 0.900 161 L HN 0.201 nan 8.230 nan 0.000 0.435 162 V N 0.072 119.746 119.914 -0.400 0.000 2.295 162 V HA -0.262 3.859 4.120 0.001 0.000 0.246 162 V C 2.313 178.350 176.094 -0.095 0.000 1.049 162 V CA 1.767 63.806 62.300 -0.435 0.000 1.024 162 V CB -0.615 30.923 31.823 -0.476 0.000 0.648 162 V HN 0.443 nan 8.190 nan 0.000 0.447 163 R N -0.006 120.454 120.500 -0.066 0.000 2.310 163 R HA 0.101 4.441 4.340 0.001 0.000 0.202 163 R C 0.756 177.081 176.300 0.042 0.000 0.933 163 R CA 0.308 56.392 56.100 -0.026 0.000 1.054 163 R CB -0.335 29.929 30.300 -0.060 0.000 0.985 163 R HN 0.511 nan 8.270 nan 0.000 0.489 164 N N 0.140 118.906 118.700 0.109 0.000 2.714 164 N HA -0.263 4.478 4.740 0.001 0.000 0.253 164 N C 0.238 175.895 175.510 0.244 0.000 1.024 164 N CA 0.219 53.392 53.050 0.205 0.000 0.726 164 N CB -1.116 37.506 38.487 0.225 0.000 0.908 164 N HN 0.309 nan 8.380 nan 0.000 0.542 165 Y N 0.425 120.766 120.300 0.068 0.000 2.114 165 Y HA -0.060 4.491 4.550 0.001 0.000 0.284 165 Y C 1.817 177.780 175.900 0.105 0.000 1.143 165 Y CA 2.051 60.188 58.100 0.062 0.000 1.135 165 Y CB -0.528 37.943 38.460 0.018 0.000 0.980 165 Y HN 0.413 nan 8.280 nan 0.000 0.499 166 L N -0.046 121.247 121.223 0.117 0.000 1.970 166 L HA -0.204 4.136 4.340 0.001 0.000 0.212 166 L C -0.155 176.758 176.870 0.072 0.000 1.071 166 L CA 1.836 56.675 54.840 -0.002 0.000 0.751 166 L CB -2.207 39.844 42.059 -0.013 0.000 0.889 166 L HN 0.147 nan 8.230 nan 0.000 0.432 167 P HA -0.094 nan 4.420 nan 0.000 0.217 167 P C 1.788 179.215 177.300 0.212 0.000 1.150 167 P CA 1.300 64.464 63.100 0.107 0.000 0.832 167 P CB 0.068 31.877 31.700 0.182 0.000 0.787 168 S N -1.669 114.202 115.700 0.286 0.000 2.368 168 S HA -0.231 4.239 4.470 0.001 0.000 0.225 168 S C 1.927 176.684 174.600 0.261 0.000 1.030 168 S CA 1.052 59.439 58.200 0.312 0.000 0.999 168 S CB -1.307 62.036 63.200 0.238 0.000 0.844 168 S HN 0.364 nan 8.310 nan 0.000 0.459 169 H N 1.297 120.435 119.070 0.114 0.000 2.352 169 H HA -0.077 4.480 4.556 0.000 0.000 0.299 169 H C 1.887 177.229 175.328 0.023 0.000 1.097 169 H CA 1.473 57.542 56.048 0.035 0.000 1.311 169 H CB 0.069 29.748 29.762 -0.139 0.000 1.377 169 H HN 0.292 nan 8.280 nan 0.000 0.504 170 E N 0.336 120.449 120.200 -0.146 0.000 2.085 170 E HA -0.204 4.146 4.350 0.001 0.000 0.194 170 E C 2.148 178.617 176.600 -0.219 0.000 0.994 170 E CA 0.904 57.157 56.400 -0.246 0.000 0.801 170 E CB -0.654 28.896 29.700 -0.249 0.000 0.743 170 E HN 0.617 nan 8.360 nan 0.000 0.453 171 W N 1.267 122.515 121.300 -0.086 0.000 2.335 171 W HA -0.159 4.502 4.660 0.001 0.000 0.311 171 W C 2.669 179.155 176.519 -0.054 0.000 1.213 171 W CA 1.363 58.677 57.345 -0.053 0.000 1.274 171 W CB -0.517 28.920 29.460 -0.038 0.000 1.148 171 W HN 0.091 nan 8.180 nan 0.000 0.498 172 A N 1.262 124.165 122.820 0.139 0.000 1.877 172 A HA -0.230 4.090 4.320 0.001 0.000 0.216 172 A C 1.973 179.562 177.584 0.008 0.000 1.186 172 A CA 2.175 54.264 52.037 0.087 0.000 0.620 172 A CB -0.989 18.046 19.000 0.058 0.000 0.822 172 A HN 0.472 nan 8.150 nan 0.000 0.443 173 R N -1.347 119.054 120.500 -0.166 0.000 2.148 173 R HA 0.002 4.343 4.340 0.001 0.000 0.227 173 R C 0.966 177.226 176.300 -0.067 0.000 1.103 173 R CA 1.316 57.326 56.100 -0.150 0.000 0.983 173 R CB -0.175 29.953 30.300 -0.285 0.000 0.874 173 R HN 0.087 nan 8.270 nan 0.000 0.451 174 K N 0.174 120.542 120.400 -0.053 0.000 2.444 174 K HA 0.157 4.478 4.320 0.001 0.000 0.193 174 K C 0.936 177.564 176.600 0.046 0.000 1.024 174 K CA 0.667 56.937 56.287 -0.027 0.000 1.077 174 K CB 0.698 33.149 32.500 -0.083 0.000 0.833 174 K HN 0.560 nan 8.250 nan 0.000 0.517 175 G N 0.046 108.900 108.800 0.091 0.000 2.179 175 G HA2 -0.195 3.765 3.960 0.001 0.000 0.220 175 G HA3 -0.195 3.765 3.960 0.001 0.000 0.220 175 G C 0.542 175.559 174.900 0.196 0.000 0.990 175 G CA -0.082 45.090 45.100 0.121 0.000 0.646 175 G HN 0.553 nan 8.290 nan 0.000 0.517 176 G N -2.010 106.962 108.800 0.286 0.000 2.525 176 G HA2 0.528 4.489 3.960 0.001 0.000 0.287 176 G HA3 0.528 4.489 3.960 0.001 0.000 0.287 176 G C 0.473 175.607 174.900 0.389 0.000 1.350 176 G CA 0.245 45.569 45.100 0.372 0.000 1.039 176 G HN 0.441 nan 8.290 nan 0.000 0.513 177 W N -1.196 120.111 121.300 0.012 0.000 4.714 177 W HA 0.030 4.690 4.660 0.001 0.000 0.177 177 W C -0.075 176.313 176.519 -0.219 0.000 2.961 177 W CA 0.283 57.594 57.345 -0.058 0.000 1.926 177 W CB 0.059 29.492 29.460 -0.044 0.000 1.627 177 W HN 0.582 nan 8.180 nan 0.000 0.726 178 N N 1.818 120.408 118.700 -0.182 0.000 2.705 178 N HA -0.247 4.493 4.740 0.001 0.000 0.255 178 N C 0.564 175.740 175.510 -0.557 0.000 1.008 178 N CA 0.899 53.635 53.050 -0.523 0.000 0.742 178 N CB -1.056 36.671 38.487 -1.268 0.000 0.906 178 N HN 0.053 nan 8.380 nan 0.000 0.541 179 I N -0.522 119.821 120.570 -0.377 0.000 2.118 179 I HA -0.323 3.848 4.170 0.001 0.000 0.241 179 I C 2.532 178.502 176.117 -0.245 0.000 1.070 179 I CA 2.098 63.199 61.300 -0.332 0.000 1.327 179 I CB -1.607 36.261 38.000 -0.220 0.000 1.034 179 I HN 0.544 nan 8.210 nan 0.000 0.405 180 A N 0.463 123.170 122.820 -0.188 0.000 1.972 180 A HA -0.202 4.118 4.320 0.001 0.000 0.219 180 A C 1.966 179.469 177.584 -0.136 0.000 1.169 180 A CA 1.769 53.727 52.037 -0.131 0.000 0.635 180 A CB -0.622 18.328 19.000 -0.083 0.000 0.810 180 A HN 0.477 nan 8.150 nan 0.000 0.446 181 D N -0.513 119.744 120.400 -0.238 0.000 2.178 181 D HA -0.105 4.535 4.640 0.001 0.000 0.202 181 D C 1.919 178.185 176.300 -0.058 0.000 0.974 181 D CA 1.368 55.267 54.000 -0.168 0.000 0.841 181 D CB -0.235 40.323 40.800 -0.404 0.000 0.953 181 D HN 0.486 nan 8.370 nan 0.000 0.478 182 C N 0.582 119.781 119.300 -0.168 0.000 2.486 182 C HA -0.054 4.406 4.460 0.001 0.000 0.279 182 C C 2.754 177.746 174.990 0.005 0.000 1.302 182 C CA 0.463 59.467 59.018 -0.024 0.000 1.720 182 C CB -0.643 27.025 27.740 -0.120 0.000 2.030 182 C HN 0.297 nan 8.230 nan 0.000 0.490 183 V N 0.631 120.507 119.914 -0.064 0.000 3.649 183 V HA 0.091 4.211 4.120 0.001 0.000 0.275 183 V C 1.931 177.964 176.094 -0.102 0.000 1.281 183 V CA 1.541 63.788 62.300 -0.087 0.000 1.143 183 V CB -1.009 30.745 31.823 -0.115 0.000 0.892 183 V HN 0.541 nan 8.190 nan 0.000 0.441 184 S N -0.043 115.637 115.700 -0.033 0.000 2.507 184 S HA -0.121 4.349 4.470 0.001 0.000 0.235 184 S C 1.407 176.023 174.600 0.026 0.000 0.988 184 S CA 1.450 59.644 58.200 -0.010 0.000 0.944 184 S CB -0.723 62.499 63.200 0.037 0.000 0.762 184 S HN 0.817 nan 8.310 nan 0.000 0.526 185 H N 0.640 119.658 119.070 -0.087 0.000 2.575 185 H HA 0.690 5.247 4.556 0.001 0.000 0.256 185 H C -0.153 175.079 175.328 -0.160 0.000 1.162 185 H CA 0.114 56.111 56.048 -0.085 0.000 0.969 185 H CB 0.335 30.093 29.762 -0.006 0.000 1.796 185 H HN 0.475 nan 8.280 nan 0.000 0.607 186 A N 0.571 123.166 122.820 -0.375 0.000 2.371 186 A HA 0.623 4.944 4.320 0.001 0.000 0.311 186 A C -1.650 175.532 177.584 -0.670 0.000 1.068 186 A CA -0.482 51.348 52.037 -0.345 0.000 0.744 186 A CB 0.910 19.811 19.000 -0.164 0.000 1.239 186 A HN 0.304 nan 8.150 nan 0.000 0.435 187 Y N 0.157 120.429 120.300 -0.047 0.000 2.662 187 Y HA 0.514 5.065 4.550 0.000 0.000 0.335 187 Y C -0.318 175.553 175.900 -0.048 0.000 1.066 187 Y CA -0.887 57.190 58.100 -0.039 0.000 1.116 187 Y CB 1.459 39.902 38.460 -0.027 0.000 1.308 187 Y HN 0.596 nan 8.280 nan 0.000 0.502 188 D N 0.717 121.200 120.400 0.137 0.000 2.225 188 D HA 0.171 4.812 4.640 0.001 0.000 0.249 188 D C 0.573 176.908 176.300 0.058 0.000 1.052 188 D CA -0.361 53.678 54.000 0.066 0.000 0.909 188 D CB 1.926 42.758 40.800 0.054 0.000 1.186 188 D HN 0.444 nan 8.370 nan 0.000 0.431 189 L N 1.261 122.495 121.223 0.019 0.000 2.240 189 L HA 0.036 4.376 4.340 0.001 0.000 0.211 189 L C 0.813 177.693 176.870 0.016 0.000 1.106 189 L CA 1.039 55.871 54.840 -0.014 0.000 0.793 189 L CB -0.272 41.746 42.059 -0.068 0.000 0.927 189 L HN 0.457 nan 8.230 nan 0.000 0.446 190 E N 0.327 120.555 120.200 0.046 0.000 2.652 190 E HA 0.107 4.457 4.350 0.001 0.000 0.255 190 E C 1.027 177.626 176.600 -0.003 0.000 0.952 190 E CA 0.659 57.076 56.400 0.029 0.000 0.947 190 E CB 0.149 29.865 29.700 0.027 0.000 0.912 190 E HN 0.479 nan 8.360 nan 0.000 0.489 191 A N 3.570 126.349 122.820 -0.069 0.000 3.201 191 A HA -0.247 4.073 4.320 0.001 0.000 0.260 191 A C 0.475 178.040 177.584 -0.033 0.000 1.222 191 A CA 1.320 53.291 52.037 -0.109 0.000 1.124 191 A CB -1.953 17.052 19.000 0.008 0.000 1.155 191 A HN 0.675 nan 8.150 nan 0.000 0.924 192 M N 0.484 120.075 119.600 -0.015 0.000 2.202 192 M HA 0.268 4.748 4.480 0.001 0.000 0.316 192 M C 0.623 176.942 176.300 0.031 0.000 1.138 192 M CA 0.059 55.398 55.300 0.064 0.000 1.151 192 M CB 0.237 32.866 32.600 0.049 0.000 1.422 192 M HN 0.398 nan 8.290 nan 0.000 0.471 193 H N 0.795 119.972 119.070 0.180 0.000 2.517 193 H HA 0.413 4.969 4.556 0.000 0.000 0.317 193 H C -1.161 174.253 175.328 0.143 0.000 1.080 193 H CA -0.260 55.932 56.048 0.239 0.000 1.301 193 H CB 1.001 30.839 29.762 0.127 0.000 1.425 193 H HN 0.276 nan 8.280 nan 0.000 0.471 194 V N 2.983 123.045 119.914 0.247 0.000 2.487 194 V HA 0.477 4.598 4.120 0.001 0.000 0.298 194 V C 0.489 176.721 176.094 0.229 0.000 1.028 194 V CA -0.837 61.562 62.300 0.164 0.000 0.860 194 V CB 1.928 33.799 31.823 0.081 0.000 0.991 194 V HN 0.906 nan 8.190 nan 0.000 0.427 195 G N 1.286 110.181 108.800 0.160 0.000 2.495 195 G HA2 0.604 4.564 3.960 0.001 0.000 0.318 195 G HA3 0.604 4.564 3.960 0.001 0.000 0.318 195 G C -0.837 174.154 174.900 0.151 0.000 1.257 195 G CA -0.543 44.668 45.100 0.185 0.000 0.962 195 G HN 0.605 nan 8.290 nan 0.000 0.483 196 T N 0.436 115.100 114.554 0.184 0.000 2.797 196 T HA 0.449 4.799 4.350 0.001 0.000 0.279 196 T C -0.302 174.490 174.700 0.153 0.000 0.991 196 T CA -0.370 61.824 62.100 0.157 0.000 0.979 196 T CB 1.182 70.142 68.868 0.154 0.000 0.943 196 T HN 0.313 nan 8.240 nan 0.000 0.444 197 V N 5.133 125.121 119.914 0.124 0.000 2.389 197 V HA 0.651 4.772 4.120 0.001 0.000 0.264 197 V C 0.571 176.726 176.094 0.101 0.000 1.049 197 V CA 0.369 62.724 62.300 0.092 0.000 0.932 197 V CB -0.613 31.267 31.823 0.096 0.000 1.011 197 V HN 1.441 nan 8.190 nan 0.000 0.475 198 A N 4.784 127.684 122.820 0.134 0.000 2.435 198 A HA 0.353 4.673 4.320 0.001 0.000 0.686 198 A C 0.090 177.794 177.584 0.200 0.000 0.138 198 A CA -0.031 52.105 52.037 0.164 0.000 0.024 198 A CB -1.138 17.924 19.000 0.104 0.000 3.974 198 A HN 2.268 nan 8.150 nan 0.000 0.548 199 A N 2.222 125.184 122.820 0.236 0.000 3.253 199 A HA 0.712 5.033 4.320 0.001 0.000 0.290 199 A C 0.986 178.648 177.584 0.131 0.000 0.950 199 A CA 1.052 53.188 52.037 0.166 0.000 0.986 199 A CB -0.579 18.478 19.000 0.095 0.000 1.104 199 A HN 2.543 nan 8.150 nan 0.000 0.481 200 G N -0.096 108.767 108.800 0.106 0.000 2.666 200 G HA2 0.313 4.273 3.960 0.001 0.000 0.207 200 G HA3 0.313 4.273 3.960 0.001 0.000 0.207 200 G C 0.895 175.790 174.900 -0.008 0.000 1.481 200 G CA -0.423 44.719 45.100 0.071 0.000 1.071 200 G HN 0.479 nan 8.290 nan 0.000 0.572 201 R N -1.026 119.403 120.500 -0.119 0.000 2.083 201 R HA -0.037 4.303 4.340 0.001 0.000 0.237 201 R C 2.544 178.787 176.300 -0.095 0.000 1.137 201 R CA 1.429 57.368 56.100 -0.268 0.000 0.951 201 R CB -0.407 29.443 30.300 -0.749 0.000 0.851 201 R HN 0.449 nan 8.270 nan 0.000 0.434 202 I N -0.299 120.244 120.570 -0.044 0.000 2.233 202 I HA -0.116 4.054 4.170 0.001 0.000 0.243 202 I C 2.606 178.750 176.117 0.046 0.000 1.093 202 I CA 1.295 62.611 61.300 0.026 0.000 1.380 202 I CB -0.755 37.270 38.000 0.042 0.000 1.067 202 I HN 0.303 nan 8.210 nan 0.000 0.413 203 G N 1.355 110.183 108.800 0.046 0.000 2.476 203 G HA2 -0.286 3.674 3.960 0.001 0.000 0.218 203 G HA3 -0.286 3.674 3.960 0.001 0.000 0.218 203 G C 1.661 176.590 174.900 0.048 0.000 1.164 203 G CA 0.860 45.997 45.100 0.062 0.000 0.768 203 G HN 0.250 nan 8.290 nan 0.000 0.560 204 L N 1.173 122.418 121.223 0.036 0.000 2.109 204 L HA 0.288 4.629 4.340 0.001 0.000 0.207 204 L C 3.029 179.926 176.870 0.044 0.000 1.086 204 L CA 1.912 56.764 54.840 0.020 0.000 0.760 204 L CB -0.648 41.424 42.059 0.022 0.000 0.910 204 L HN 0.229 nan 8.230 nan 0.000 0.437 205 A N -1.222 121.639 122.820 0.068 0.000 1.933 205 A HA -0.125 4.196 4.320 0.001 0.000 0.218 205 A C 2.254 179.881 177.584 0.072 0.000 1.175 205 A CA 1.833 53.923 52.037 0.089 0.000 0.628 205 A CB -0.977 18.095 19.000 0.121 0.000 0.814 205 A HN 0.287 nan 8.150 nan 0.000 0.444 206 V N 0.117 120.067 119.914 0.060 0.000 2.295 206 V HA -0.255 3.865 4.120 0.001 0.000 0.246 206 V C 2.576 178.694 176.094 0.040 0.000 1.049 206 V CA 1.967 64.295 62.300 0.046 0.000 1.024 206 V CB -0.746 31.102 31.823 0.042 0.000 0.648 206 V HN 0.581 nan 8.190 nan 0.000 0.447 207 L N -0.619 120.627 121.223 0.039 0.000 2.012 207 L HA -0.211 4.130 4.340 0.001 0.000 0.210 207 L C 2.801 179.695 176.870 0.040 0.000 1.073 207 L CA 1.777 56.637 54.840 0.033 0.000 0.748 207 L CB -0.633 41.428 42.059 0.003 0.000 0.891 207 L HN 0.241 nan 8.230 nan 0.000 0.431 208 R N -0.201 120.324 120.500 0.043 0.000 2.105 208 R HA -0.163 4.178 4.340 0.001 0.000 0.239 208 R C 2.408 178.753 176.300 0.075 0.000 1.135 208 R CA 1.360 57.491 56.100 0.051 0.000 0.967 208 R CB -0.245 30.087 30.300 0.054 0.000 0.861 208 R HN 0.336 nan 8.270 nan 0.000 0.442 209 R N 0.163 120.715 120.500 0.087 0.000 2.148 209 R HA 0.002 4.342 4.340 0.001 0.000 0.223 209 R C 2.067 178.491 176.300 0.207 0.000 1.088 209 R CA 0.815 56.994 56.100 0.131 0.000 0.985 209 R CB -0.032 30.333 30.300 0.108 0.000 0.880 209 R HN 0.189 nan 8.270 nan 0.000 0.451 210 L N -0.318 120.981 121.223 0.126 0.000 2.341 210 L HA 0.075 4.416 4.340 0.001 0.000 0.214 210 L C 2.422 179.425 176.870 0.222 0.000 1.115 210 L CA 0.325 55.248 54.840 0.139 0.000 0.820 210 L CB -0.342 41.716 42.059 -0.001 0.000 0.944 210 L HN 0.203 nan 8.230 nan 0.000 0.452 211 A N 1.598 124.498 122.820 0.133 0.000 1.884 211 A HA -0.176 4.144 4.320 0.001 0.000 0.219 211 A C -0.096 177.528 177.584 0.068 0.000 1.197 211 A CA 2.079 54.161 52.037 0.076 0.000 0.637 211 A CB -1.931 17.094 19.000 0.042 0.000 0.827 211 A HN 0.314 nan 8.150 nan 0.000 0.450 212 P HA -0.038 nan 4.420 nan 0.000 0.234 212 P C 0.605 177.822 177.300 -0.139 0.000 1.167 212 P CA 0.561 63.625 63.100 -0.061 0.000 0.763 212 P CB -0.244 31.383 31.700 -0.122 0.000 0.835 213 F N 0.544 120.463 119.950 -0.051 0.000 2.802 213 F HA 0.046 4.573 4.527 0.000 0.000 0.300 213 F C 0.602 176.352 175.800 -0.084 0.000 1.168 213 F CA 0.587 58.551 58.000 -0.060 0.000 1.433 213 F CB -0.674 38.291 39.000 -0.058 0.000 1.115 213 F HN -0.111 nan 8.300 nan 0.000 0.582 214 D N 0.122 120.539 120.400 0.029 0.000 2.835 214 D HA -0.133 4.508 4.640 0.001 0.000 0.230 214 D C -0.254 175.942 176.300 -0.173 0.000 1.130 214 D CA 0.802 54.758 54.000 -0.072 0.000 0.738 214 D CB -1.561 39.198 40.800 -0.068 0.000 1.090 214 D HN 0.182 nan 8.370 nan 0.000 0.433 215 V N -2.231 117.595 119.914 -0.148 0.000 2.973 215 V HA 0.553 4.673 4.120 0.001 0.000 0.314 215 V C 0.735 176.582 176.094 -0.412 0.000 1.066 215 V CA -0.619 61.522 62.300 -0.265 0.000 1.021 215 V CB 1.880 33.648 31.823 -0.092 0.000 1.076 215 V HN 0.127 nan 8.190 nan 0.000 0.462 216 H N 2.549 121.527 119.070 -0.154 0.000 2.652 216 H HA 0.506 5.062 4.556 0.001 0.000 0.298 216 H C -0.541 174.800 175.328 0.022 0.000 1.076 216 H CA -0.243 55.709 56.048 -0.159 0.000 1.360 216 H CB 1.281 30.770 29.762 -0.455 0.000 1.421 216 H HN 0.517 nan 8.280 nan 0.000 0.464 217 L N 4.803 126.077 121.223 0.085 0.000 2.289 217 L HA 0.293 4.634 4.340 0.001 0.000 0.285 217 L C 0.489 177.379 176.870 0.033 0.000 1.049 217 L CA -0.354 54.562 54.840 0.125 0.000 0.804 217 L CB 0.801 42.906 42.059 0.076 0.000 1.195 217 L HN 0.555 nan 8.230 nan 0.000 0.428 218 H N 2.705 121.932 119.070 0.261 0.000 2.747 218 H HA 0.570 5.126 4.556 0.000 0.000 0.371 218 H C -1.371 174.191 175.328 0.390 0.000 1.161 218 H CA -0.469 55.787 56.048 0.347 0.000 1.167 218 H CB 2.770 32.701 29.762 0.280 0.000 1.732 218 H HN 0.543 nan 8.280 nan 0.000 0.544 219 Y N -1.226 119.259 120.300 0.308 0.000 2.656 219 Y HA 0.522 5.073 4.550 0.000 0.000 0.334 219 Y C -1.464 174.483 175.900 0.079 0.000 1.179 219 Y CA -0.897 57.317 58.100 0.189 0.000 1.050 219 Y CB 1.580 40.156 38.460 0.192 0.000 1.308 219 Y HN 0.606 nan 8.280 nan 0.000 0.456 220 T N 1.885 116.299 114.554 -0.233 0.000 2.894 220 T HA 0.564 4.915 4.350 0.001 0.000 0.309 220 T C -2.424 172.226 174.700 -0.083 0.000 1.208 220 T CA -0.267 61.521 62.100 -0.521 0.000 1.016 220 T CB 1.673 70.230 68.868 -0.519 0.000 1.192 220 T HN 0.982 nan 8.240 nan 0.000 0.491 221 D N 0.731 121.128 120.400 -0.005 0.000 2.683 221 D HA 0.217 4.857 4.640 0.001 0.000 0.246 221 D C 0.552 176.936 176.300 0.140 0.000 1.238 221 D CA -0.541 53.564 54.000 0.176 0.000 0.759 221 D CB 1.742 42.771 40.800 0.382 0.000 1.349 221 D HN 0.570 nan 8.370 nan 0.000 0.426 222 R N 0.804 121.308 120.500 0.007 0.000 2.096 222 R HA -0.070 4.270 4.340 0.001 0.000 0.235 222 R C -0.040 176.084 176.300 -0.293 0.000 1.127 222 R CA 1.065 57.052 56.100 -0.188 0.000 0.968 222 R CB 0.070 30.158 30.300 -0.353 0.000 0.861 222 R HN 0.363 nan 8.270 nan 0.000 0.440 223 H N 0.668 119.805 119.070 0.113 0.000 2.587 223 H HA 0.200 4.757 4.556 0.001 0.000 0.325 223 H C -0.724 174.715 175.328 0.186 0.000 1.012 223 H CA -0.734 55.377 56.048 0.104 0.000 1.213 223 H CB 1.346 31.147 29.762 0.065 0.000 1.431 223 H HN 0.096 nan 8.280 nan 0.000 0.492 224 R N 3.170 123.766 120.500 0.160 0.000 2.590 224 R HA 0.182 4.522 4.340 0.001 0.000 0.274 224 R C -0.181 176.178 176.300 0.098 0.000 1.061 224 R CA -0.401 55.684 56.100 -0.025 0.000 1.081 224 R CB 0.493 30.423 30.300 -0.616 0.000 0.984 224 R HN 0.494 nan 8.270 nan 0.000 0.448 225 L N 5.619 126.966 121.223 0.207 0.000 2.453 225 L HA 0.322 4.662 4.340 0.001 0.000 0.261 225 L C -1.757 175.123 176.870 0.018 0.000 1.179 225 L CA -2.131 52.767 54.840 0.096 0.000 0.813 225 L CB 0.741 42.805 42.059 0.008 0.000 1.110 225 L HN 0.591 nan 8.230 nan 0.000 0.466 226 P HA -0.017 nan 4.420 nan 0.000 0.268 226 P C 0.066 177.355 177.300 -0.018 0.000 1.205 226 P CA -0.198 62.895 63.100 -0.013 0.000 0.771 226 P CB 0.446 32.143 31.700 -0.004 0.000 0.858 227 E N 1.399 121.583 120.200 -0.027 0.000 2.160 227 E HA -0.239 4.111 4.350 0.001 0.000 0.195 227 E C 1.421 178.015 176.600 -0.009 0.000 0.991 227 E CA 1.857 58.244 56.400 -0.021 0.000 0.810 227 E CB -0.657 29.027 29.700 -0.027 0.000 0.742 227 E HN 0.399 nan 8.360 nan 0.000 0.466 228 S N 0.457 116.152 115.700 -0.008 0.000 2.402 228 S HA -0.091 4.379 4.470 0.001 0.000 0.229 228 S C 2.099 176.697 174.600 -0.003 0.000 1.021 228 S CA 0.911 59.109 58.200 -0.003 0.000 0.974 228 S CB -0.396 62.803 63.200 -0.002 0.000 0.800 228 S HN 0.189 nan 8.310 nan 0.000 0.484 229 V N 2.385 122.295 119.914 -0.008 0.000 2.379 229 V HA -0.120 4.001 4.120 0.001 0.000 0.245 229 V C 2.764 178.844 176.094 -0.023 0.000 1.044 229 V CA 1.972 64.261 62.300 -0.018 0.000 1.036 229 V CB -0.798 31.006 31.823 -0.031 0.000 0.664 229 V HN 0.540 nan 8.190 nan 0.000 0.453 230 E N -0.000 120.192 120.200 -0.013 0.000 2.118 230 E HA -0.304 4.046 4.350 0.001 0.000 0.195 230 E C 2.222 178.834 176.600 0.020 0.000 0.992 230 E CA 1.503 57.912 56.400 0.015 0.000 0.804 230 E CB -0.124 29.617 29.700 0.068 0.000 0.741 230 E HN 0.482 nan 8.360 nan 0.000 0.458 231 K N 1.100 121.508 120.400 0.012 0.000 2.001 231 K HA -0.191 4.130 4.320 0.001 0.000 0.208 231 K C 2.159 178.764 176.600 0.009 0.000 1.048 231 K CA 1.458 57.752 56.287 0.011 0.000 0.932 231 K CB 0.025 32.528 32.500 0.006 0.000 0.715 231 K HN 0.028 nan 8.250 nan 0.000 0.437 232 E N 0.240 120.443 120.200 0.005 0.000 2.085 232 E HA -0.195 4.156 4.350 0.001 0.000 0.194 232 E C 1.442 178.045 176.600 0.005 0.000 0.994 232 E CA 1.224 57.626 56.400 0.004 0.000 0.801 232 E CB 0.056 29.758 29.700 0.003 0.000 0.743 232 E HN 0.309 nan 8.360 nan 0.000 0.453 233 L N 0.359 121.582 121.223 0.001 0.000 2.607 233 L HA 0.137 4.477 4.340 0.001 0.000 0.228 233 L C 0.702 177.579 176.870 0.011 0.000 1.123 233 L CA 0.005 54.847 54.840 0.003 0.000 0.890 233 L CB -0.255 41.797 42.059 -0.012 0.000 1.103 233 L HN 0.259 nan 8.230 nan 0.000 0.468 234 N N 1.249 119.959 118.700 0.017 0.000 2.738 234 N HA -0.181 4.559 4.740 0.001 0.000 0.249 234 N C -0.348 175.182 175.510 0.033 0.000 1.047 234 N CA -0.256 52.810 53.050 0.026 0.000 0.707 234 N CB -0.598 37.905 38.487 0.027 0.000 0.937 234 N HN 0.271 nan 8.380 nan 0.000 0.545 235 L N 0.545 121.798 121.223 0.050 0.000 2.418 235 L HA 0.327 4.668 4.340 0.001 0.000 0.265 235 L C 0.830 177.770 176.870 0.118 0.000 1.143 235 L CA -0.157 54.740 54.840 0.095 0.000 0.809 235 L CB 1.303 43.441 42.059 0.131 0.000 1.124 235 L HN 0.031 nan 8.230 nan 0.000 0.456 236 T N 1.577 116.175 114.554 0.073 0.000 2.758 236 T HA 0.177 4.527 4.350 0.001 0.000 0.285 236 T C -0.573 174.183 174.700 0.093 0.000 0.981 236 T CA -0.332 61.764 62.100 -0.007 0.000 0.965 236 T CB 0.650 69.377 68.868 -0.235 0.000 0.927 236 T HN 0.460 nan 8.240 nan 0.000 0.448 237 W N 5.826 127.035 121.300 -0.151 0.000 2.315 237 W HA 0.299 4.959 4.660 0.000 0.000 0.316 237 W C -1.096 175.127 176.519 -0.492 0.000 1.211 237 W CA -0.403 56.756 57.345 -0.309 0.000 1.201 237 W CB 0.514 29.855 29.460 -0.197 0.000 1.184 237 W HN 0.605 nan 8.180 nan 0.000 0.544 238 H N 4.582 122.987 119.070 -1.109 0.000 2.609 238 H HA 0.292 4.848 4.556 0.000 0.000 0.344 238 H C 0.778 175.162 175.328 -1.573 0.000 1.040 238 H CA 0.134 55.598 56.048 -0.973 0.000 1.216 238 H CB 2.008 31.426 29.762 -0.572 0.000 1.529 238 H HN 0.609 nan 8.280 nan 0.000 0.519 239 A N 3.246 125.508 122.820 -0.931 0.000 1.933 239 A HA -0.088 4.232 4.320 0.001 0.000 0.218 239 A C 1.286 178.604 177.584 -0.444 0.000 1.175 239 A CA 1.750 53.444 52.037 -0.572 0.000 0.628 239 A CB -0.198 18.739 19.000 -0.105 0.000 0.814 239 A HN 0.683 nan 8.150 nan 0.000 0.444 240 T N -3.880 110.448 114.554 -0.377 0.000 2.908 240 T HA 0.496 4.846 4.350 0.001 0.000 0.290 240 T C 0.838 175.286 174.700 -0.420 0.000 1.034 240 T CA -0.219 61.687 62.100 -0.324 0.000 1.010 240 T CB 1.623 70.350 68.868 -0.235 0.000 1.068 240 T HN 0.440 nan 8.240 nan 0.000 0.481 241 R N 0.948 121.188 120.500 -0.432 0.000 2.148 241 R HA -0.012 4.328 4.340 0.001 0.000 0.223 241 R C 1.084 176.731 176.300 -1.089 0.000 1.088 241 R CA 1.252 56.953 56.100 -0.665 0.000 0.985 241 R CB -0.516 29.514 30.300 -0.450 0.000 0.880 241 R HN 0.665 nan 8.270 nan 0.000 0.451 242 E N 1.209 120.991 120.200 -0.697 0.000 2.274 242 E HA -0.102 4.249 4.350 0.001 0.000 0.194 242 E C 1.262 177.597 176.600 -0.442 0.000 0.996 242 E CA 1.196 57.268 56.400 -0.547 0.000 0.840 242 E CB 0.006 29.568 29.700 -0.230 0.000 0.772 242 E HN 0.395 nan 8.360 nan 0.000 0.491 243 D N -0.173 119.985 120.400 -0.402 0.000 2.194 243 D HA -0.084 4.556 4.640 0.001 0.000 0.204 243 D C 1.808 177.836 176.300 -0.454 0.000 0.964 243 D CA 0.700 54.525 54.000 -0.292 0.000 0.846 243 D CB -0.045 40.663 40.800 -0.153 0.000 0.962 243 D HN 0.214 nan 8.370 nan 0.000 0.490 244 M N -0.128 119.033 119.600 -0.731 0.000 2.193 244 M HA -0.164 4.316 4.480 0.001 0.000 0.265 244 M C 1.763 177.678 176.300 -0.643 0.000 1.071 244 M CA 1.020 55.720 55.300 -1.001 0.000 1.140 244 M CB -0.028 32.032 32.600 -0.900 0.000 1.369 244 M HN -0.123 nan 8.290 nan 0.000 0.423 245 Y N 0.320 120.281 120.300 -0.564 0.000 2.102 245 Y HA -0.182 4.368 4.550 0.000 0.000 0.280 245 Y C -0.514 174.993 175.900 -0.656 0.000 1.178 245 Y CA 1.488 59.137 58.100 -0.751 0.000 1.146 245 Y CB -2.829 34.999 38.460 -1.052 0.000 0.968 245 Y HN 0.310 nan 8.280 nan 0.000 0.504 246 P HA -0.143 nan 4.420 nan 0.000 0.218 246 P C 1.637 178.782 177.300 -0.259 0.000 1.148 246 P CA 2.111 65.061 63.100 -0.250 0.000 0.822 246 P CB -0.115 31.474 31.700 -0.186 0.000 0.784 247 V N -5.283 114.433 119.914 -0.330 0.000 3.649 247 V HA 0.182 4.302 4.120 0.001 0.000 0.275 247 V C 0.389 176.237 176.094 -0.409 0.000 1.281 247 V CA -0.148 61.926 62.300 -0.377 0.000 1.143 247 V CB -1.439 30.145 31.823 -0.398 0.000 0.892 247 V HN -0.065 nan 8.190 nan 0.000 0.441 248 C N 1.545 120.656 119.300 -0.314 0.000 2.341 248 C HA 0.492 4.952 4.460 0.001 0.000 0.338 248 C C 1.452 176.420 174.990 -0.037 0.000 1.257 248 C CA -0.361 58.558 59.018 -0.165 0.000 1.883 248 C CB 1.271 28.906 27.740 -0.176 0.000 2.334 248 C HN 0.537 nan 8.230 nan 0.000 0.524 249 D N 0.681 121.124 120.400 0.072 0.000 2.213 249 D HA 0.026 4.666 4.640 0.001 0.000 0.205 249 D C 0.163 176.573 176.300 0.185 0.000 0.961 249 D CA 1.397 55.463 54.000 0.109 0.000 0.853 249 D CB 0.431 41.315 40.800 0.140 0.000 0.967 249 D HN 0.324 nan 8.370 nan 0.000 0.496 250 V N 1.284 121.295 119.914 0.161 0.000 2.638 250 V HA 0.313 4.433 4.120 0.001 0.000 0.306 250 V C -0.279 175.891 176.094 0.127 0.000 1.052 250 V CA -0.776 61.626 62.300 0.170 0.000 0.885 250 V CB 2.860 34.739 31.823 0.093 0.000 0.999 250 V HN -0.274 nan 8.190 nan 0.000 0.424 251 V N 3.083 123.087 119.914 0.150 0.000 2.487 251 V HA 0.619 4.739 4.120 0.001 0.000 0.298 251 V C 0.004 176.152 176.094 0.090 0.000 1.028 251 V CA -0.339 62.050 62.300 0.148 0.000 0.860 251 V CB 2.105 34.084 31.823 0.261 0.000 0.991 251 V HN 0.937 nan 8.190 nan 0.000 0.427 252 T N 6.349 120.948 114.554 0.075 0.000 2.807 252 T HA 0.674 5.024 4.350 0.001 0.000 0.279 252 T C -0.815 173.922 174.700 0.061 0.000 0.993 252 T CA -0.424 61.696 62.100 0.034 0.000 0.970 252 T CB 0.565 69.442 68.868 0.015 0.000 0.950 252 T HN 0.447 nan 8.240 nan 0.000 0.441 253 L N 5.599 126.846 121.223 0.040 0.000 2.272 253 L HA 0.551 4.891 4.340 0.001 0.000 0.289 253 L C 0.700 177.596 176.870 0.043 0.000 1.032 253 L CA -0.702 54.171 54.840 0.056 0.000 0.810 253 L CB 0.932 43.022 42.059 0.050 0.000 1.205 253 L HN 0.647 nan 8.230 nan 0.000 0.422 254 N N 1.990 120.721 118.700 0.052 0.000 2.377 254 N HA 0.139 4.879 4.740 0.001 0.000 0.259 254 N C -0.429 175.103 175.510 0.037 0.000 1.332 254 N CA -0.176 52.903 53.050 0.048 0.000 0.877 254 N CB 1.025 39.548 38.487 0.060 0.000 1.299 254 N HN 0.634 nan 8.380 nan 0.000 0.501 255 C N -0.234 119.074 119.300 0.014 0.000 2.349 255 C HA 0.783 5.243 4.460 0.001 0.000 0.361 255 C C -2.275 172.672 174.990 -0.071 0.000 1.189 255 C CA -1.827 57.175 59.018 -0.027 0.000 2.155 255 C CB 1.348 29.057 27.740 -0.052 0.000 2.336 255 C HN 0.082 nan 8.230 nan 0.000 0.540 256 P HA 0.402 nan 4.420 nan 0.000 0.276 256 P C -0.918 176.234 177.300 -0.246 0.000 1.252 256 P CA -0.458 62.517 63.100 -0.208 0.000 0.802 256 P CB 0.359 31.733 31.700 -0.545 0.000 1.035 257 L N 3.071 124.219 121.223 -0.126 0.000 2.265 257 L HA 0.478 4.818 4.340 0.001 0.000 0.288 257 L C -0.349 176.504 176.870 -0.027 0.000 1.058 257 L CA 0.225 54.995 54.840 -0.118 0.000 0.809 257 L CB -0.675 41.369 42.059 -0.024 0.000 1.179 257 L HN 0.629 nan 8.230 nan 0.000 0.429 258 H N 2.568 121.604 119.070 -0.058 0.000 2.948 258 H HA 0.535 5.091 4.556 0.001 0.000 0.315 258 H C -2.776 172.528 175.328 -0.042 0.000 1.360 258 H CA -1.761 54.282 56.048 -0.009 0.000 1.125 258 H CB 0.031 29.813 29.762 0.034 0.000 1.844 258 H HN 0.158 nan 8.280 nan 0.000 0.529 259 P HA -0.176 nan 4.420 nan 0.000 0.217 259 P C 0.565 177.895 177.300 0.050 0.000 1.151 259 P CA 2.019 65.163 63.100 0.072 0.000 0.849 259 P CB 0.216 31.964 31.700 0.080 0.000 0.787 260 E N -1.480 118.809 120.200 0.147 0.000 2.347 260 E HA -0.068 4.283 4.350 0.001 0.000 0.196 260 E C 1.468 177.996 176.600 -0.120 0.000 1.008 260 E CA 1.526 57.944 56.400 0.030 0.000 0.852 260 E CB -0.363 29.419 29.700 0.138 0.000 0.783 260 E HN 0.430 nan 8.360 nan 0.000 0.505 261 T N -2.457 111.930 114.554 -0.280 0.000 2.985 261 T HA 0.061 4.412 4.350 0.001 0.000 0.254 261 T C 0.665 175.269 174.700 -0.159 0.000 1.021 261 T CA -0.416 61.545 62.100 -0.232 0.000 0.957 261 T CB 0.173 68.812 68.868 -0.381 0.000 1.047 261 T HN -0.050 nan 8.240 nan 0.000 0.511 262 E N 1.787 121.874 120.200 -0.188 0.000 2.465 262 E HA -0.089 4.262 4.350 0.001 0.000 0.260 262 E C -0.196 176.296 176.600 -0.179 0.000 0.980 262 E CA 0.026 56.275 56.400 -0.252 0.000 0.927 262 E CB -0.005 29.514 29.700 -0.302 0.000 0.934 262 E HN 0.407 nan 8.360 nan 0.000 0.459 263 H N 2.050 121.095 119.070 -0.042 0.000 2.861 263 H HA -0.239 4.317 4.556 0.001 0.000 0.289 263 H C 1.149 176.478 175.328 0.001 0.000 1.176 263 H CA 1.381 57.418 56.048 -0.018 0.000 1.146 263 H CB -2.161 27.586 29.762 -0.024 0.000 1.330 263 H HN 0.729 nan 8.280 nan 0.000 0.379 264 M N -2.289 117.377 119.600 0.110 0.000 2.279 264 M HA -0.024 4.456 4.480 0.001 0.000 0.264 264 M C 0.593 176.965 176.300 0.120 0.000 1.062 264 M CA 1.602 56.967 55.300 0.107 0.000 1.099 264 M CB 0.318 32.977 32.600 0.100 0.000 1.394 264 M HN -0.007 nan 8.290 nan 0.000 0.426 265 I N 3.636 124.258 120.570 0.087 0.000 2.306 265 I HA 0.350 4.521 4.170 0.001 0.000 0.288 265 I C -0.612 175.499 176.117 -0.010 0.000 1.036 265 I CA -0.368 60.933 61.300 0.002 0.000 1.221 265 I CB -0.053 37.915 38.000 -0.054 0.000 1.385 265 I HN 0.518 nan 8.210 nan 0.000 0.472 266 N N 3.896 122.579 118.700 -0.029 0.000 3.204 266 N HA 0.276 5.017 4.740 0.001 0.000 0.285 266 N C -0.097 175.379 175.510 -0.056 0.000 1.536 266 N CA -0.678 52.343 53.050 -0.049 0.000 0.832 266 N CB 1.342 39.811 38.487 -0.030 0.000 1.645 266 N HN 0.175 nan 8.380 nan 0.000 0.586 267 D N 0.111 120.477 120.400 -0.057 0.000 2.182 267 D HA -0.136 4.505 4.640 0.001 0.000 0.201 267 D C 1.106 177.392 176.300 -0.023 0.000 0.986 267 D CA 1.439 55.410 54.000 -0.049 0.000 0.847 267 D CB 0.226 41.000 40.800 -0.045 0.000 0.942 267 D HN 0.442 nan 8.370 nan 0.000 0.467 268 E N -0.053 120.144 120.200 -0.005 0.000 2.051 268 E HA -0.073 4.278 4.350 0.001 0.000 0.189 268 E C 2.262 178.892 176.600 0.049 0.000 0.979 268 E CA 1.049 57.460 56.400 0.017 0.000 0.803 268 E CB -0.202 29.510 29.700 0.021 0.000 0.761 268 E HN 0.396 nan 8.360 nan 0.000 0.451 269 T N -0.684 113.912 114.554 0.071 0.000 2.995 269 T HA 0.005 4.355 4.350 0.001 0.000 0.269 269 T C 2.136 176.941 174.700 0.176 0.000 1.091 269 T CA 0.377 62.570 62.100 0.155 0.000 1.128 269 T CB -0.291 68.707 68.868 0.217 0.000 0.891 269 T HN 0.017 nan 8.240 nan 0.000 0.492 270 L N 0.258 121.501 121.223 0.032 0.000 2.275 270 L HA 0.034 4.374 4.340 0.001 0.000 0.215 270 L C 2.664 179.589 176.870 0.090 0.000 1.119 270 L CA 1.126 55.931 54.840 -0.058 0.000 0.790 270 L CB -0.355 41.585 42.059 -0.199 0.000 0.919 270 L HN 0.252 nan 8.230 nan 0.000 0.443 271 K N -0.135 120.315 120.400 0.083 0.000 2.362 271 K HA -0.081 4.239 4.320 0.001 0.000 0.200 271 K C 1.762 178.421 176.600 0.098 0.000 1.046 271 K CA 0.813 57.141 56.287 0.069 0.000 0.952 271 K CB -0.001 32.520 32.500 0.036 0.000 0.753 271 K HN 0.321 nan 8.250 nan 0.000 0.466 272 L N 0.015 121.330 121.223 0.153 0.000 2.492 272 L HA 0.063 4.404 4.340 0.001 0.000 0.223 272 L C 0.258 177.131 176.870 0.006 0.000 1.132 272 L CA -0.084 54.804 54.840 0.081 0.000 0.850 272 L CB -0.067 42.056 42.059 0.107 0.000 0.966 272 L HN -0.017 nan 8.230 nan 0.000 0.454 273 F N 1.005 120.924 119.950 -0.052 0.000 2.429 273 F HA 0.175 4.702 4.527 0.001 0.000 0.348 273 F C 1.063 176.813 175.800 -0.085 0.000 1.109 273 F CA -0.557 57.392 58.000 -0.085 0.000 1.232 273 F CB 0.344 39.259 39.000 -0.141 0.000 1.157 273 F HN -0.159 nan 8.300 nan 0.000 0.564 274 K N 2.106 122.524 120.400 0.030 0.000 2.276 274 K HA 0.123 4.444 4.320 0.001 0.000 0.259 274 K C 0.283 176.876 176.600 -0.011 0.000 1.001 274 K CA -0.585 55.692 56.287 -0.016 0.000 0.927 274 K CB 0.527 32.994 32.500 -0.054 0.000 0.969 274 K HN 0.562 nan 8.250 nan 0.000 0.490 275 R N 0.404 120.881 120.500 -0.039 0.000 2.489 275 R HA 0.035 4.375 4.340 0.001 0.000 0.287 275 R C 0.504 176.736 176.300 -0.114 0.000 1.053 275 R CA 1.163 57.227 56.100 -0.060 0.000 1.036 275 R CB 0.024 30.294 30.300 -0.049 0.000 0.966 275 R HN 0.905 nan 8.270 nan 0.000 0.432 276 G N 2.025 110.726 108.800 -0.165 0.000 2.141 276 G HA2 -0.280 3.681 3.960 0.001 0.000 0.242 276 G HA3 -0.280 3.681 3.960 0.001 0.000 0.242 276 G C 0.072 174.686 174.900 -0.477 0.000 0.982 276 G CA 0.023 44.945 45.100 -0.298 0.000 0.662 276 G HN 0.924 nan 8.290 nan 0.000 0.527 277 A N -0.648 121.990 122.820 -0.304 0.000 2.366 277 A HA 0.710 5.030 4.320 0.001 0.000 0.249 277 A C -0.205 177.129 177.584 -0.417 0.000 1.084 277 A CA 0.107 52.007 52.037 -0.228 0.000 0.794 277 A CB 0.405 19.456 19.000 0.086 0.000 1.034 277 A HN 0.804 nan 8.150 nan 0.000 0.491 278 Y N -0.360 119.943 120.300 0.005 0.000 2.393 278 Y HA 0.617 5.168 4.550 0.000 0.000 0.341 278 Y C 0.014 175.893 175.900 -0.035 0.000 0.988 278 Y CA -0.412 57.670 58.100 -0.029 0.000 1.078 278 Y CB 1.748 40.183 38.460 -0.041 0.000 1.203 278 Y HN 0.451 nan 8.280 nan 0.000 0.453 279 I N 3.224 123.816 120.570 0.036 0.000 2.465 279 I HA 0.498 4.668 4.170 0.001 0.000 0.291 279 I C -1.138 174.807 176.117 -0.287 0.000 1.014 279 I CA -1.033 60.221 61.300 -0.076 0.000 1.093 279 I CB 1.895 39.843 38.000 -0.088 0.000 1.267 279 I HN 0.250 nan 8.210 nan 0.000 0.431 280 V N 4.992 124.760 119.914 -0.244 0.000 2.448 280 V HA 0.432 4.553 4.120 0.001 0.000 0.295 280 V C -0.579 175.341 176.094 -0.290 0.000 1.025 280 V CA -0.581 61.523 62.300 -0.326 0.000 0.859 280 V CB 1.871 33.586 31.823 -0.180 0.000 0.988 280 V HN 0.726 nan 8.190 nan 0.000 0.431 281 N N 2.521 120.988 118.700 -0.387 0.000 2.609 281 N HA 0.268 5.008 4.740 0.001 0.000 0.268 281 N C 0.265 175.712 175.510 -0.105 0.000 1.106 281 N CA -0.062 52.877 53.050 -0.184 0.000 0.823 281 N CB 1.751 40.171 38.487 -0.112 0.000 1.263 281 N HN 0.669 nan 8.380 nan 0.000 0.533 282 T N -0.225 114.313 114.554 -0.028 0.000 3.176 282 T HA 0.453 4.803 4.350 0.001 0.000 0.263 282 T C 1.091 175.818 174.700 0.044 0.000 1.021 282 T CA 0.213 62.330 62.100 0.029 0.000 0.905 282 T CB 0.447 69.366 68.868 0.084 0.000 1.057 282 T HN 0.302 nan 8.240 nan 0.000 0.558 283 A N 2.174 125.016 122.820 0.036 0.000 1.974 283 A HA 0.606 4.926 4.320 0.001 0.000 0.219 283 A C 0.875 178.489 177.584 0.050 0.000 1.479 283 A CA 0.174 52.239 52.037 0.048 0.000 0.615 283 A CB 0.289 19.309 19.000 0.034 0.000 1.130 283 A HN 0.337 nan 8.150 nan 0.000 0.497 284 R N -2.239 118.297 120.500 0.060 0.000 2.626 284 R HA 0.371 4.712 4.340 0.001 0.000 0.274 284 R C 0.894 177.284 176.300 0.149 0.000 1.031 284 R CA 0.072 56.226 56.100 0.089 0.000 0.898 284 R CB 1.018 31.366 30.300 0.080 0.000 1.222 284 R HN 0.425 nan 8.270 nan 0.000 0.455 285 G N 1.351 110.286 108.800 0.224 0.000 2.442 285 G HA2 -0.257 3.704 3.960 0.001 0.000 0.219 285 G HA3 -0.257 3.704 3.960 0.001 0.000 0.219 285 G C 1.023 176.108 174.900 0.308 0.000 1.141 285 G CA 0.532 45.838 45.100 0.343 0.000 0.763 285 G HN 0.422 nan 8.290 nan 0.000 0.554 286 K N -0.158 120.324 120.400 0.138 0.000 2.574 286 K HA 0.210 4.530 4.320 0.001 0.000 0.193 286 K C 2.139 178.726 176.600 -0.022 0.000 1.035 286 K CA -0.072 56.196 56.287 -0.032 0.000 0.982 286 K CB -0.139 32.114 32.500 -0.412 0.000 0.795 286 K HN 0.308 nan 8.250 nan 0.000 0.491 287 L N -0.035 121.232 121.223 0.073 0.000 2.291 287 L HA -0.088 4.253 4.340 0.001 0.000 0.214 287 L C 0.632 177.610 176.870 0.179 0.000 1.120 287 L CA 0.203 55.083 54.840 0.067 0.000 0.799 287 L CB 0.070 42.169 42.059 0.066 0.000 0.925 287 L HN 0.154 nan 8.230 nan 0.000 0.446 288 C N -0.348 119.120 119.300 0.279 0.000 2.456 288 C HA 0.271 4.731 4.460 0.001 0.000 0.325 288 C C 0.278 175.443 174.990 0.293 0.000 1.217 288 C CA -1.435 57.751 59.018 0.280 0.000 1.687 288 C CB 1.697 29.637 27.740 0.333 0.000 2.270 288 C HN 0.213 nan 8.230 nan 0.000 0.499 289 D N 1.998 122.447 120.400 0.081 0.000 2.343 289 D HA 0.048 4.688 4.640 0.001 0.000 0.255 289 D C 1.179 177.500 176.300 0.035 0.000 1.187 289 D CA 0.012 53.911 54.000 -0.167 0.000 0.875 289 D CB 0.623 41.293 40.800 -0.217 0.000 1.136 289 D HN 0.645 nan 8.370 nan 0.000 0.469 290 R N 3.618 124.117 120.500 -0.002 0.000 2.080 290 R HA -0.169 4.171 4.340 0.001 0.000 0.236 290 R C 0.671 177.044 176.300 0.120 0.000 1.137 290 R CA 1.548 57.662 56.100 0.023 0.000 0.943 290 R CB 0.077 30.163 30.300 -0.357 0.000 0.846 290 R HN 0.467 nan 8.270 nan 0.000 0.431 291 D N 0.186 120.564 120.400 -0.036 0.000 2.224 291 D HA -0.044 4.596 4.640 0.001 0.000 0.205 291 D C 1.718 178.007 176.300 -0.019 0.000 0.965 291 D CA 1.183 55.166 54.000 -0.029 0.000 0.852 291 D CB -0.114 40.644 40.800 -0.071 0.000 0.947 291 D HN 0.414 nan 8.370 nan 0.000 0.494 292 A N 0.694 123.491 122.820 -0.039 0.000 1.902 292 A HA -0.123 4.197 4.320 0.001 0.000 0.217 292 A C 2.491 180.021 177.584 -0.089 0.000 1.181 292 A CA 1.067 53.063 52.037 -0.068 0.000 0.623 292 A CB -0.661 18.288 19.000 -0.086 0.000 0.818 292 A HN 0.136 nan 8.150 nan 0.000 0.443 293 V N -0.191 119.674 119.914 -0.082 0.000 2.307 293 V HA -0.210 3.910 4.120 0.001 0.000 0.245 293 V C 3.058 179.043 176.094 -0.182 0.000 1.045 293 V CA 1.838 63.998 62.300 -0.233 0.000 1.024 293 V CB -1.209 30.303 31.823 -0.517 0.000 0.651 293 V HN 0.604 nan 8.190 nan 0.000 0.449 294 A N -0.166 122.632 122.820 -0.037 0.000 1.940 294 A HA -0.239 4.081 4.320 0.001 0.000 0.219 294 A C 2.379 179.942 177.584 -0.034 0.000 1.176 294 A CA 1.840 53.871 52.037 -0.011 0.000 0.631 294 A CB -0.501 18.547 19.000 0.080 0.000 0.814 294 A HN 0.500 nan 8.150 nan 0.000 0.446 295 R N -0.767 119.709 120.500 -0.041 0.000 2.092 295 R HA -0.043 4.297 4.340 0.001 0.000 0.231 295 R C 2.452 178.721 176.300 -0.051 0.000 1.119 295 R CA 1.072 57.148 56.100 -0.041 0.000 0.970 295 R CB -0.405 29.868 30.300 -0.044 0.000 0.864 295 R HN 0.518 nan 8.270 nan 0.000 0.440 296 A N 0.936 123.707 122.820 -0.081 0.000 1.972 296 A HA -0.114 4.207 4.320 0.001 0.000 0.219 296 A C 2.085 179.628 177.584 -0.068 0.000 1.169 296 A CA 1.116 53.096 52.037 -0.095 0.000 0.635 296 A CB -0.331 18.575 19.000 -0.157 0.000 0.810 296 A HN 0.175 nan 8.150 nan 0.000 0.446 297 L N -1.088 120.102 121.223 -0.054 0.000 2.131 297 L HA -0.113 4.228 4.340 0.001 0.000 0.206 297 L C 2.496 179.387 176.870 0.036 0.000 1.087 297 L CA 1.279 56.123 54.840 0.007 0.000 0.767 297 L CB -0.403 41.660 42.059 0.008 0.000 0.917 297 L HN 0.409 nan 8.230 nan 0.000 0.441 298 E N -0.371 119.832 120.200 0.004 0.000 2.106 298 E HA -0.191 4.159 4.350 0.001 0.000 0.192 298 E C 2.220 178.828 176.600 0.013 0.000 0.984 298 E CA 1.482 57.887 56.400 0.007 0.000 0.806 298 E CB -0.059 29.637 29.700 -0.006 0.000 0.750 298 E HN 0.419 nan 8.360 nan 0.000 0.458 299 S N -0.884 114.816 115.700 0.001 0.000 2.496 299 S HA 0.107 4.577 4.470 0.001 0.000 0.224 299 S C 1.674 176.278 174.600 0.008 0.000 0.996 299 S CA 0.633 58.833 58.200 -0.000 0.000 0.927 299 S CB 0.379 63.569 63.200 -0.017 0.000 0.774 299 S HN 0.391 nan 8.310 nan 0.000 0.524 300 G N 1.590 110.400 108.800 0.016 0.000 2.175 300 G HA2 -0.336 3.625 3.960 0.001 0.000 0.244 300 G HA3 -0.336 3.625 3.960 0.001 0.000 0.244 300 G C 0.838 175.723 174.900 -0.026 0.000 0.982 300 G CA 0.563 45.674 45.100 0.018 0.000 0.641 300 G HN 0.677 nan 8.290 nan 0.000 0.527 301 R N 0.197 120.671 120.500 -0.044 0.000 2.096 301 R HA 0.248 4.588 4.340 0.001 0.000 0.235 301 R C 1.052 177.288 176.300 -0.106 0.000 1.127 301 R CA 1.327 57.388 56.100 -0.066 0.000 0.968 301 R CB -0.211 30.046 30.300 -0.073 0.000 0.861 301 R HN 0.432 nan 8.270 nan 0.000 0.440 302 L N 0.136 121.285 121.223 -0.123 0.000 2.317 302 L HA 0.503 4.843 4.340 0.001 0.000 0.281 302 L C 0.453 177.232 176.870 -0.151 0.000 1.024 302 L CA -0.459 54.278 54.840 -0.172 0.000 0.810 302 L CB 2.014 43.973 42.059 -0.167 0.000 1.240 302 L HN 0.153 nan 8.230 nan 0.000 0.427 303 A N 2.204 124.829 122.820 -0.324 0.000 2.308 303 A HA 0.609 4.929 4.320 0.001 0.000 0.217 303 A C 0.726 178.278 177.584 -0.055 0.000 1.216 303 A CA 0.494 52.354 52.037 -0.295 0.000 0.864 303 A CB 0.146 18.770 19.000 -0.628 0.000 0.902 303 A HN 0.836 nan 8.150 nan 0.000 0.499 304 G N -1.934 106.880 108.800 0.022 0.000 2.442 304 G HA2 0.430 4.390 3.960 0.001 0.000 0.296 304 G HA3 0.430 4.390 3.960 0.001 0.000 0.296 304 G C -1.906 173.096 174.900 0.170 0.000 1.564 304 G CA -0.439 44.809 45.100 0.246 0.000 0.828 304 G HN 0.467 nan 8.290 nan 0.000 0.571 305 Y N 0.528 120.820 120.300 -0.013 0.000 2.433 305 Y HA 0.739 5.290 4.550 0.000 0.000 0.337 305 Y C -0.492 175.309 175.900 -0.164 0.000 1.026 305 Y CA -0.153 57.851 58.100 -0.160 0.000 1.037 305 Y CB 2.039 40.292 38.460 -0.344 0.000 1.245 305 Y HN 1.275 nan 8.280 nan 0.000 0.443 306 A N 3.434 125.869 122.820 -0.641 0.000 2.549 306 A HA 0.969 5.289 4.320 0.001 0.000 0.297 306 A C -0.788 176.436 177.584 -0.600 0.000 1.061 306 A CA -0.144 51.639 52.037 -0.424 0.000 0.690 306 A CB 1.575 20.453 19.000 -0.204 0.000 1.287 306 A HN 1.541 nan 8.150 nan 0.000 0.402 307 G N -0.090 108.519 108.800 -0.317 0.000 2.441 307 G HA2 0.507 4.467 3.960 0.001 0.000 0.294 307 G HA3 0.507 4.467 3.960 0.001 0.000 0.294 307 G C -0.836 174.047 174.900 -0.028 0.000 1.393 307 G CA 0.339 45.321 45.100 -0.197 0.000 0.796 307 G HN 0.935 nan 8.290 nan 0.000 0.494 308 D N -1.800 118.639 120.400 0.065 0.000 2.500 308 D HA 0.113 4.753 4.640 0.001 0.000 0.218 308 D C 0.935 177.377 176.300 0.237 0.000 1.140 308 D CA 0.623 54.773 54.000 0.249 0.000 0.830 308 D CB 0.487 41.467 40.800 0.299 0.000 1.055 308 D HN 0.846 nan 8.370 nan 0.000 0.512 309 V N -1.834 118.075 119.914 -0.008 0.000 2.483 309 V HA 0.838 4.959 4.120 0.001 0.000 0.295 309 V C -1.195 174.960 176.094 0.101 0.000 1.035 309 V CA -0.775 61.534 62.300 0.015 0.000 0.896 309 V CB 1.089 32.837 31.823 -0.124 0.000 0.986 309 V HN 0.032 nan 8.190 nan 0.000 0.447 310 W N 3.028 124.393 121.300 0.108 0.000 3.040 310 W HA 0.808 5.469 4.660 0.001 0.000 0.344 310 W C -1.191 175.400 176.519 0.119 0.000 1.201 310 W CA -1.035 56.347 57.345 0.063 0.000 1.119 310 W CB 1.599 30.982 29.460 -0.129 0.000 1.478 310 W HN 0.633 nan 8.180 nan 0.000 0.586 311 F N 3.563 123.617 119.950 0.173 0.000 2.557 311 F HA 0.608 5.135 4.527 0.001 0.000 0.316 311 F C -2.299 173.563 175.800 0.104 0.000 1.141 311 F CA -2.516 55.559 58.000 0.124 0.000 0.922 311 F CB 1.238 40.285 39.000 0.078 0.000 1.194 311 F HN -0.006 nan 8.300 nan 0.000 0.443 312 P HA 0.321 nan 4.420 nan 0.000 0.302 312 P C -1.716 175.447 177.300 -0.229 0.000 1.307 312 P CA -0.437 62.104 63.100 -0.932 0.000 0.754 312 P CB 0.966 32.164 31.700 -0.836 0.000 1.298 313 Q N -0.048 119.715 119.800 -0.063 0.000 2.321 313 Q HA 0.394 4.734 4.340 0.001 0.000 0.270 313 Q C -2.338 173.534 176.000 -0.212 0.000 1.032 313 Q CA -2.002 53.762 55.803 -0.065 0.000 0.784 313 Q CB 2.136 30.905 28.738 0.052 0.000 1.264 313 Q HN 0.361 nan 8.270 nan 0.000 0.448 314 P HA 0.084 nan 4.420 nan 0.000 0.272 314 P C -1.004 176.178 177.300 -0.197 0.000 1.223 314 P CA -0.130 62.876 63.100 -0.156 0.000 0.784 314 P CB 0.756 32.453 31.700 -0.006 0.000 0.923 315 A N 4.107 126.732 122.820 -0.325 0.000 2.401 315 A HA 0.483 4.804 4.320 0.001 0.000 0.259 315 A C -1.986 175.490 177.584 -0.180 0.000 1.103 315 A CA -1.314 50.551 52.037 -0.286 0.000 0.789 315 A CB -1.274 17.314 19.000 -0.687 0.000 1.035 315 A HN 0.416 nan 8.150 nan 0.000 0.491 316 P HA 0.003 nan 4.420 nan 0.000 0.267 316 P C 0.800 178.091 177.300 -0.014 0.000 1.201 316 P CA -0.348 62.736 63.100 -0.027 0.000 0.775 316 P CB 0.549 32.246 31.700 -0.006 0.000 0.854 317 K N 1.971 122.360 120.400 -0.019 0.000 2.152 317 K HA -0.182 4.138 4.320 0.001 0.000 0.206 317 K C 0.701 177.317 176.600 0.027 0.000 1.048 317 K CA 1.967 58.248 56.287 -0.010 0.000 0.933 317 K CB -0.460 32.033 32.500 -0.011 0.000 0.721 317 K HN 0.589 nan 8.250 nan 0.000 0.447 318 D N -1.312 119.111 120.400 0.038 0.000 2.388 318 D HA -0.072 4.569 4.640 0.001 0.000 0.221 318 D C 0.418 176.770 176.300 0.086 0.000 1.133 318 D CA -0.350 53.679 54.000 0.048 0.000 0.831 318 D CB -0.666 40.141 40.800 0.012 0.000 0.962 318 D HN 0.073 nan 8.370 nan 0.000 0.502 319 H N 1.992 121.079 119.070 0.028 0.000 2.928 319 H HA 0.038 4.594 4.556 0.001 0.000 0.338 319 H C -1.386 174.024 175.328 0.136 0.000 1.047 319 H CA -0.854 55.230 56.048 0.059 0.000 1.435 319 H CB 1.528 31.363 29.762 0.123 0.000 1.428 319 H HN -0.061 nan 8.280 nan 0.000 0.590 320 P HA -0.153 nan 4.420 nan 0.000 0.218 320 P C 1.240 178.812 177.300 0.454 0.000 1.149 320 P CA 1.021 64.234 63.100 0.188 0.000 0.817 320 P CB -0.048 31.675 31.700 0.038 0.000 0.785 321 W N 0.910 122.473 121.300 0.437 0.000 2.525 321 W HA 0.062 4.722 4.660 0.001 0.000 0.259 321 W C 2.323 178.983 176.519 0.234 0.000 1.253 321 W CA 0.216 57.673 57.345 0.187 0.000 1.262 321 W CB -1.400 28.009 29.460 -0.086 0.000 1.122 321 W HN 0.070 nan 8.180 nan 0.000 0.607 322 R N -0.484 120.382 120.500 0.609 0.000 2.092 322 R HA -0.085 4.256 4.340 0.001 0.000 0.231 322 R C 1.755 178.212 176.300 0.262 0.000 1.119 322 R CA 1.972 58.352 56.100 0.466 0.000 0.970 322 R CB -0.610 29.895 30.300 0.341 0.000 0.864 322 R HN 0.171 nan 8.270 nan 0.000 0.440 323 T N -2.559 112.120 114.554 0.209 0.000 3.091 323 T HA 0.235 4.585 4.350 0.001 0.000 0.277 323 T C 0.737 175.478 174.700 0.069 0.000 0.996 323 T CA -0.535 61.630 62.100 0.108 0.000 0.897 323 T CB 0.054 68.967 68.868 0.075 0.000 1.109 323 T HN 0.064 nan 8.240 nan 0.000 0.534 324 M N 0.986 120.643 119.600 0.094 0.000 2.232 324 M HA 0.463 4.943 4.480 0.001 0.000 0.321 324 M C -2.619 173.670 176.300 -0.019 0.000 1.101 324 M CA -1.700 53.623 55.300 0.039 0.000 1.181 324 M CB -0.401 32.235 32.600 0.059 0.000 1.432 324 M HN -0.251 nan 8.290 nan 0.000 0.457 325 P HA 0.018 nan 4.420 nan 0.000 0.269 325 P C -1.124 176.110 177.300 -0.109 0.000 1.209 325 P CA 0.365 63.335 63.100 -0.216 0.000 0.776 325 P CB -0.101 31.448 31.700 -0.253 0.000 0.876 326 Y N -1.268 119.023 120.300 -0.015 0.000 3.305 326 Y HA -0.274 4.276 4.550 0.001 0.000 0.212 326 Y C 0.725 176.655 175.900 0.050 0.000 1.248 326 Y CA 0.783 58.895 58.100 0.020 0.000 1.359 326 Y CB -2.799 35.684 38.460 0.038 0.000 1.407 326 Y HN 0.498 nan 8.280 nan 0.000 0.572 327 N N -0.316 118.456 118.700 0.120 0.000 2.492 327 N HA 0.650 5.391 4.740 0.001 0.000 0.289 327 N C 0.779 176.342 175.510 0.089 0.000 1.133 327 N CA -0.224 52.886 53.050 0.101 0.000 0.961 327 N CB 2.020 40.551 38.487 0.074 0.000 1.186 327 N HN 0.206 nan 8.380 nan 0.000 0.493 328 G N 0.885 109.719 108.800 0.055 0.000 4.144 328 G HA2 0.201 4.162 3.960 0.001 0.000 0.297 328 G HA3 0.201 4.162 3.960 0.001 0.000 0.297 328 G C -0.152 174.763 174.900 0.026 0.000 1.090 328 G CA -0.422 44.697 45.100 0.032 0.000 0.870 328 G HN 0.379 nan 8.290 nan 0.000 0.532 329 M N 1.863 121.504 119.600 0.068 0.000 2.245 329 M HA 0.355 4.836 4.480 0.001 0.000 0.330 329 M C 0.762 177.204 176.300 0.236 0.000 1.098 329 M CA 0.103 55.479 55.300 0.127 0.000 1.172 329 M CB 0.464 33.166 32.600 0.169 0.000 1.467 329 M HN 0.285 nan 8.290 nan 0.000 0.454 330 T N -0.137 114.621 114.554 0.340 0.000 2.883 330 T HA 0.763 5.113 4.350 0.001 0.000 0.296 330 T C -2.859 172.177 174.700 0.561 0.000 1.117 330 T CA -1.904 60.414 62.100 0.363 0.000 1.006 330 T CB 1.884 70.935 68.868 0.305 0.000 1.191 330 T HN 0.271 nan 8.240 nan 0.000 0.508 331 P HA 0.144 nan 4.420 nan 0.000 0.271 331 P C -0.453 177.089 177.300 0.403 0.000 1.244 331 P CA -0.378 62.874 63.100 0.252 0.000 0.793 331 P CB 0.062 31.784 31.700 0.036 0.000 0.984 332 H N 1.671 120.906 119.070 0.274 0.000 3.330 332 H HA 0.136 4.692 4.556 0.001 0.000 0.260 332 H C 0.886 176.320 175.328 0.175 0.000 1.439 332 H CA -0.180 56.054 56.048 0.310 0.000 1.540 332 H CB -0.511 29.483 29.762 0.388 0.000 1.698 332 H HN 0.320 nan 8.280 nan 0.000 0.516 333 I N 0.582 121.251 120.570 0.166 0.000 4.456 333 I HA 0.047 4.217 4.170 0.001 0.000 0.329 333 I C 1.852 177.826 176.117 -0.239 0.000 1.313 333 I CA 0.068 61.286 61.300 -0.136 0.000 1.205 333 I CB 0.312 38.279 38.000 -0.057 0.000 1.179 333 I HN 0.342 nan 8.210 nan 0.000 0.419 334 S N 2.079 117.616 115.700 -0.272 0.000 2.359 334 S HA -0.108 4.362 4.470 0.001 0.000 0.224 334 S C 1.949 176.468 174.600 -0.134 0.000 1.035 334 S CA 1.484 59.422 58.200 -0.437 0.000 1.018 334 S CB -1.543 61.323 63.200 -0.557 0.000 0.876 334 S HN 0.572 nan 8.310 nan 0.000 0.448 335 G N -0.429 108.369 108.800 -0.003 0.000 3.026 335 G HA2 0.216 4.177 3.960 0.001 0.000 0.208 335 G HA3 0.216 4.177 3.960 0.001 0.000 0.208 335 G C 0.749 175.611 174.900 -0.063 0.000 1.169 335 G CA 0.664 45.833 45.100 0.115 0.000 0.788 335 G HN 0.549 nan 8.290 nan 0.000 0.533 336 T N 1.110 115.401 114.554 -0.440 0.000 3.380 336 T HA 0.268 4.618 4.350 0.001 0.000 0.289 336 T C 1.040 175.614 174.700 -0.211 0.000 1.012 336 T CA 0.112 61.964 62.100 -0.414 0.000 0.944 336 T CB -0.540 67.733 68.868 -0.991 0.000 1.172 336 T HN 0.303 nan 8.240 nan 0.000 0.502 337 T N -0.045 114.434 114.554 -0.124 0.000 2.802 337 T HA 0.283 4.633 4.350 0.001 0.000 0.305 337 T C 1.759 176.410 174.700 -0.082 0.000 1.053 337 T CA -0.585 61.472 62.100 -0.072 0.000 1.058 337 T CB 0.569 69.424 68.868 -0.021 0.000 0.988 337 T HN 0.197 nan 8.240 nan 0.000 0.539 338 L N 0.706 121.888 121.223 -0.068 0.000 2.079 338 L HA -0.121 4.219 4.340 0.001 0.000 0.210 338 L C 3.135 179.938 176.870 -0.112 0.000 1.081 338 L CA 1.573 56.354 54.840 -0.099 0.000 0.752 338 L CB -1.214 40.792 42.059 -0.088 0.000 0.896 338 L HN 0.854 nan 8.230 nan 0.000 0.433 339 T N -0.080 114.434 114.554 -0.066 0.000 2.674 339 T HA -0.203 4.147 4.350 0.001 0.000 0.265 339 T C 2.012 176.684 174.700 -0.045 0.000 1.039 339 T CA 1.473 63.548 62.100 -0.041 0.000 1.150 339 T CB -0.296 68.570 68.868 -0.003 0.000 0.864 339 T HN 0.463 nan 8.240 nan 0.000 0.427 340 A N 1.231 124.029 122.820 -0.036 0.000 1.930 340 A HA -0.132 4.188 4.320 0.001 0.000 0.217 340 A C 2.301 179.746 177.584 -0.232 0.000 1.175 340 A CA 1.373 53.410 52.037 0.000 0.000 0.627 340 A CB -0.641 18.422 19.000 0.105 0.000 0.815 340 A HN 0.549 nan 8.150 nan 0.000 0.443 341 Q N -0.557 118.961 119.800 -0.471 0.000 2.096 341 Q HA -0.184 4.157 4.340 0.001 0.000 0.204 341 Q C 2.444 178.026 176.000 -0.696 0.000 0.982 341 Q CA 1.530 56.753 55.803 -0.967 0.000 0.850 341 Q CB -0.417 27.978 28.738 -0.571 0.000 0.901 341 Q HN 0.699 nan 8.270 nan 0.000 0.422 342 A N 1.255 123.867 122.820 -0.347 0.000 1.902 342 A HA -0.212 4.108 4.320 0.001 0.000 0.217 342 A C 2.010 179.595 177.584 0.002 0.000 1.181 342 A CA 1.387 53.346 52.037 -0.130 0.000 0.623 342 A CB -0.391 18.660 19.000 0.085 0.000 0.818 342 A HN 0.225 nan 8.150 nan 0.000 0.443 343 R N -1.344 119.158 120.500 0.004 0.000 2.066 343 R HA -0.137 4.203 4.340 0.001 0.000 0.232 343 R C 2.219 178.612 176.300 0.156 0.000 1.131 343 R CA 1.789 57.961 56.100 0.121 0.000 0.955 343 R CB -0.604 29.814 30.300 0.197 0.000 0.851 343 R HN 0.866 nan 8.270 nan 0.000 0.432 344 Y N -0.989 119.361 120.300 0.083 0.000 2.395 344 Y HA 0.267 4.817 4.550 0.001 0.000 0.293 344 Y C 2.087 177.993 175.900 0.010 0.000 1.123 344 Y CA 0.043 58.172 58.100 0.049 0.000 1.227 344 Y CB -0.676 37.822 38.460 0.063 0.000 1.012 344 Y HN -0.082 nan 8.280 nan 0.000 0.552 345 A N 1.473 124.288 122.820 -0.008 0.000 1.930 345 A HA 0.063 4.383 4.320 0.001 0.000 0.217 345 A C 2.495 180.155 177.584 0.126 0.000 1.175 345 A CA 1.736 53.751 52.037 -0.036 0.000 0.627 345 A CB -1.281 17.449 19.000 -0.450 0.000 0.815 345 A HN 0.606 nan 8.150 nan 0.000 0.443 346 A N -0.403 122.544 122.820 0.212 0.000 1.898 346 A HA 0.143 4.464 4.320 0.001 0.000 0.216 346 A C 2.389 180.050 177.584 0.129 0.000 1.181 346 A CA 1.858 54.029 52.037 0.224 0.000 0.620 346 A CB -1.330 17.801 19.000 0.219 0.000 0.819 346 A HN 0.697 nan 8.150 nan 0.000 0.442 347 G N -1.294 107.574 108.800 0.115 0.000 2.408 347 G HA2 -0.105 3.855 3.960 0.001 0.000 0.217 347 G HA3 -0.105 3.855 3.960 0.001 0.000 0.217 347 G C 1.541 176.408 174.900 -0.055 0.000 1.150 347 G CA 1.587 46.700 45.100 0.022 0.000 0.776 347 G HN 0.423 nan 8.290 nan 0.000 0.542 348 T N 0.133 114.691 114.554 0.006 0.000 2.708 348 T HA -0.100 4.251 4.350 0.001 0.000 0.266 348 T C 2.334 177.040 174.700 0.009 0.000 1.037 348 T CA 1.316 63.412 62.100 -0.008 0.000 1.146 348 T CB -0.104 68.794 68.868 0.049 0.000 0.865 348 T HN 0.313 nan 8.240 nan 0.000 0.435 349 R N 0.888 121.407 120.500 0.032 0.000 2.081 349 R HA -0.100 4.240 4.340 0.001 0.000 0.235 349 R C 2.476 178.753 176.300 -0.038 0.000 1.131 349 R CA 1.671 57.759 56.100 -0.021 0.000 0.960 349 R CB -0.172 30.092 30.300 -0.060 0.000 0.856 349 R HN 0.488 nan 8.270 nan 0.000 0.436 350 E N 0.414 120.619 120.200 0.008 0.000 2.058 350 E HA -0.215 4.135 4.350 0.001 0.000 0.194 350 E C 1.952 178.597 176.600 0.075 0.000 0.997 350 E CA 1.622 58.055 56.400 0.055 0.000 0.801 350 E CB -0.100 29.681 29.700 0.134 0.000 0.746 350 E HN 0.448 nan 8.360 nan 0.000 0.450 351 I N 0.838 121.430 120.570 0.036 0.000 2.315 351 I HA -0.278 3.892 4.170 0.001 0.000 0.248 351 I C 2.435 178.565 176.117 0.022 0.000 1.117 351 I CA 0.721 62.040 61.300 0.032 0.000 1.404 351 I CB -0.169 37.786 38.000 -0.075 0.000 1.071 351 I HN 0.190 nan 8.210 nan 0.000 0.419 352 L N 0.291 121.520 121.223 0.009 0.000 2.027 352 L HA -0.191 4.149 4.340 0.001 0.000 0.206 352 L C 2.533 179.506 176.870 0.172 0.000 1.074 352 L CA 1.484 56.330 54.840 0.010 0.000 0.745 352 L CB -0.548 41.623 42.059 0.187 0.000 0.898 352 L HN 0.228 nan 8.230 nan 0.000 0.433 353 E N -0.627 119.701 120.200 0.214 0.000 2.058 353 E HA -0.241 4.110 4.350 0.001 0.000 0.194 353 E C 2.329 179.053 176.600 0.206 0.000 0.997 353 E CA 1.692 58.250 56.400 0.264 0.000 0.801 353 E CB -0.238 29.526 29.700 0.107 0.000 0.746 353 E HN 0.525 nan 8.360 nan 0.000 0.450 354 C N 0.491 119.878 119.300 0.145 0.000 2.413 354 C HA -0.165 4.295 4.460 0.001 0.000 0.277 354 C C 2.420 177.479 174.990 0.116 0.000 1.228 354 C CA 0.550 59.643 59.018 0.125 0.000 1.731 354 C CB -1.001 26.815 27.740 0.127 0.000 2.042 354 C HN 0.431 nan 8.230 nan 0.000 0.468 355 F N 1.018 120.927 119.950 -0.069 0.000 2.069 355 F HA -0.152 4.375 4.527 0.001 0.000 0.298 355 F C 1.951 177.688 175.800 -0.106 0.000 1.113 355 F CA 1.859 59.757 58.000 -0.169 0.000 1.214 355 F CB -0.611 38.158 39.000 -0.385 0.000 0.978 355 F HN 0.163 nan 8.300 nan 0.000 0.474 356 F N 0.678 120.684 119.950 0.094 0.000 2.325 356 F HA -0.021 4.507 4.527 0.001 0.000 0.299 356 F C 2.256 178.056 175.800 -0.000 0.000 1.090 356 F CA 1.186 59.180 58.000 -0.010 0.000 1.392 356 F CB -0.943 38.132 39.000 0.126 0.000 1.053 356 F HN 0.094 nan 8.300 nan 0.000 0.521 357 E N -0.659 119.665 120.200 0.206 0.000 2.478 357 E HA 0.179 4.529 4.350 0.001 0.000 0.194 357 E C 1.476 178.111 176.600 0.058 0.000 1.045 357 E CA 0.438 56.919 56.400 0.135 0.000 0.868 357 E CB -0.096 29.691 29.700 0.145 0.000 0.885 357 E HN 0.338 nan 8.360 nan 0.000 0.505 358 G N 2.282 111.086 108.800 0.007 0.000 2.225 358 G HA2 -0.317 3.643 3.960 0.001 0.000 0.264 358 G HA3 -0.317 3.643 3.960 0.001 0.000 0.264 358 G C -0.138 174.769 174.900 0.012 0.000 1.060 358 G CA 0.117 45.206 45.100 -0.019 0.000 0.833 358 G HN 0.117 nan 8.290 nan 0.000 0.498 359 R N -0.023 120.498 120.500 0.034 0.000 2.668 359 R HA 0.550 4.891 4.340 0.001 0.000 0.279 359 R C -2.425 173.905 176.300 0.050 0.000 0.976 359 R CA -2.014 54.112 56.100 0.043 0.000 0.978 359 R CB 1.228 31.561 30.300 0.055 0.000 1.133 359 R HN 0.079 nan 8.270 nan 0.000 0.484 360 P HA 0.075 nan 4.420 nan 0.000 0.268 360 P C -0.454 176.887 177.300 0.068 0.000 1.204 360 P CA 0.123 63.252 63.100 0.048 0.000 0.768 360 P CB 0.442 32.160 31.700 0.030 0.000 0.842 361 I N 3.466 124.089 120.570 0.089 0.000 2.441 361 I HA 0.138 4.309 4.170 0.001 0.000 0.287 361 I C 1.279 177.445 176.117 0.081 0.000 1.049 361 I CA -0.494 60.886 61.300 0.132 0.000 1.381 361 I CB 0.416 38.509 38.000 0.155 0.000 1.409 361 I HN 0.189 nan 8.210 nan 0.000 0.523 362 R N 4.262 124.777 120.500 0.024 0.000 2.523 362 R HA -0.111 4.229 4.340 0.001 0.000 0.281 362 R C 0.487 176.729 176.300 -0.098 0.000 0.969 362 R CA 0.123 56.123 56.100 -0.168 0.000 1.093 362 R CB 0.137 30.064 30.300 -0.621 0.000 0.917 362 R HN 0.620 nan 8.270 nan 0.000 0.408 363 D N 2.235 122.588 120.400 -0.077 0.000 2.133 363 D HA -0.212 4.429 4.640 0.001 0.000 0.195 363 D C 1.815 178.097 176.300 -0.030 0.000 0.997 363 D CA 1.710 55.691 54.000 -0.033 0.000 0.840 363 D CB 0.261 41.038 40.800 -0.037 0.000 0.947 363 D HN 0.647 nan 8.370 nan 0.000 0.452 364 E N -0.125 120.019 120.200 -0.094 0.000 2.204 364 E HA -0.233 4.117 4.350 0.001 0.000 0.195 364 E C 1.254 177.904 176.600 0.083 0.000 0.990 364 E CA 0.959 57.329 56.400 -0.049 0.000 0.821 364 E CB -0.543 29.108 29.700 -0.081 0.000 0.750 364 E HN 0.477 nan 8.360 nan 0.000 0.477 365 Y N 1.081 121.401 120.300 0.034 0.000 2.519 365 Y HA 0.248 4.798 4.550 0.001 0.000 0.287 365 Y C 1.383 177.284 175.900 0.001 0.000 1.128 365 Y CA -0.277 57.838 58.100 0.025 0.000 1.282 365 Y CB -0.230 38.247 38.460 0.029 0.000 1.027 365 Y HN -0.089 nan 8.280 nan 0.000 0.551 366 L N 0.351 121.663 121.223 0.148 0.000 2.397 366 L HA 0.069 4.409 4.340 0.001 0.000 0.271 366 L C 0.846 177.728 176.870 0.020 0.000 1.148 366 L CA -0.157 54.722 54.840 0.065 0.000 0.825 366 L CB 0.819 42.905 42.059 0.046 0.000 1.117 366 L HN 0.008 nan 8.230 nan 0.000 0.456 367 I N 2.030 122.575 120.570 -0.041 0.000 3.518 367 I HA 0.181 4.351 4.170 0.001 0.000 0.260 367 I C 0.322 176.373 176.117 -0.109 0.000 1.148 367 I CA 0.732 61.955 61.300 -0.128 0.000 1.440 367 I CB 0.620 38.461 38.000 -0.265 0.000 1.485 367 I HN 0.214 nan 8.210 nan 0.000 0.456 368 V N 1.860 121.719 119.914 -0.091 0.000 2.638 368 V HA 0.524 4.644 4.120 0.001 0.000 0.306 368 V C -0.727 175.348 176.094 -0.033 0.000 1.052 368 V CA -0.519 61.743 62.300 -0.064 0.000 0.885 368 V CB 2.575 34.351 31.823 -0.078 0.000 0.999 368 V HN 0.357 nan 8.190 nan 0.000 0.424 369 Q N 2.176 121.969 119.800 -0.012 0.000 2.281 369 Q HA 0.520 4.860 4.340 0.001 0.000 0.263 369 Q C 0.363 176.370 176.000 0.011 0.000 0.989 369 Q CA 0.099 55.906 55.803 0.007 0.000 0.852 369 Q CB 1.995 30.744 28.738 0.020 0.000 1.337 369 Q HN 1.345 nan 8.270 nan 0.000 0.418 370 G N 2.111 110.922 108.800 0.018 0.000 2.338 370 G HA2 -0.154 3.806 3.960 0.001 0.000 0.296 370 G HA3 -0.154 3.806 3.960 0.001 0.000 0.296 370 G C 0.726 175.633 174.900 0.011 0.000 1.040 370 G CA 0.794 45.905 45.100 0.017 0.000 1.004 370 G HN 1.714 nan 8.290 nan 0.000 0.509 371 G N -2.702 106.103 108.800 0.007 0.000 2.136 371 G HA2 0.361 4.321 3.960 0.001 0.000 0.242 371 G HA3 0.361 4.321 3.960 0.001 0.000 0.242 371 G C 0.525 175.425 174.900 0.001 0.000 0.989 371 G CA 0.996 46.099 45.100 0.004 0.000 0.682 371 G HN 2.635 nan 8.290 nan 0.000 0.522 372 A N -1.207 121.612 122.820 -0.002 0.000 2.601 372 A HA 0.737 5.058 4.320 0.001 0.000 0.291 372 A C -0.190 177.389 177.584 -0.009 0.000 1.075 372 A CA -0.563 51.472 52.037 -0.003 0.000 0.671 372 A CB 0.609 19.612 19.000 0.005 0.000 1.277 372 A HN 0.931 nan 8.150 nan 0.000 0.417 373 L N 0.660 121.878 121.223 -0.009 0.000 2.490 373 L HA 0.418 4.759 4.340 0.001 0.000 0.274 373 L C 0.702 177.575 176.870 0.005 0.000 1.201 373 L CA 0.525 55.358 54.840 -0.012 0.000 0.869 373 L CB 0.844 42.904 42.059 0.001 0.000 1.123 373 L HN 1.004 nan 8.230 nan 0.000 0.484 374 A N 2.118 124.942 122.820 0.005 0.000 2.569 374 A HA 0.783 5.103 4.320 0.001 0.000 0.290 374 A C 0.267 177.870 177.584 0.032 0.000 1.136 374 A CA 0.062 52.111 52.037 0.020 0.000 0.710 374 A CB 1.040 20.049 19.000 0.014 0.000 1.303 374 A HN 0.939 nan 8.150 nan 0.000 0.413 375 G N 0.271 109.092 108.800 0.035 0.000 2.672 375 G HA2 -0.324 3.636 3.960 0.001 0.000 0.324 375 G HA3 -0.324 3.636 3.960 0.001 0.000 0.324 375 G C 1.154 176.093 174.900 0.065 0.000 1.286 375 G CA 1.576 46.698 45.100 0.036 0.000 1.004 375 G HN 1.596 nan 8.290 nan 0.000 0.548 376 T N 1.671 116.270 114.554 0.074 0.000 2.833 376 T HA 0.067 4.418 4.350 0.001 0.000 0.269 376 T C 2.479 177.305 174.700 0.209 0.000 1.054 376 T CA 2.226 64.404 62.100 0.131 0.000 1.135 376 T CB -0.772 68.166 68.868 0.117 0.000 0.869 376 T HN 1.193 nan 8.240 nan 0.000 0.466 377 G N 1.108 109.983 108.800 0.124 0.000 2.418 377 G HA2 -0.067 3.893 3.960 0.001 0.000 0.217 377 G HA3 -0.067 3.893 3.960 0.001 0.000 0.217 377 G C 1.770 176.764 174.900 0.156 0.000 1.158 377 G CA 0.825 45.981 45.100 0.093 0.000 0.771 377 G HN 0.579 nan 8.290 nan 0.000 0.545 378 A N -0.544 122.348 122.820 0.120 0.000 2.014 378 A HA 0.007 4.327 4.320 0.001 0.000 0.218 378 A C 2.053 179.734 177.584 0.162 0.000 1.163 378 A CA 1.623 53.727 52.037 0.111 0.000 0.652 378 A CB -0.626 18.426 19.000 0.086 0.000 0.808 378 A HN 0.533 nan 8.150 nan 0.000 0.449 379 H N -0.360 118.773 119.070 0.105 0.000 2.307 379 H HA 0.002 4.558 4.556 0.001 0.000 0.303 379 H C 1.486 176.949 175.328 0.225 0.000 1.073 379 H CA 1.786 57.909 56.048 0.124 0.000 1.338 379 H CB 0.342 30.122 29.762 0.029 0.000 1.389 379 H HN 0.467 nan 8.280 nan 0.000 0.503 380 S N -0.575 115.281 115.700 0.260 0.000 2.511 380 S HA 0.123 4.593 4.470 0.001 0.000 0.214 380 S C -0.439 174.139 174.600 -0.037 0.000 0.997 380 S CA -0.236 58.048 58.200 0.140 0.000 0.908 380 S CB 0.326 63.653 63.200 0.212 0.000 0.803 380 S HN 0.219 nan 8.310 nan 0.000 0.504 381 Y N 1.622 121.866 120.300 -0.094 0.000 2.650 381 Y HA 0.633 5.183 4.550 0.001 0.000 0.331 381 Y C 0.423 176.033 175.900 -0.483 0.000 1.082 381 Y CA -1.175 56.702 58.100 -0.372 0.000 1.171 381 Y CB 1.217 39.589 38.460 -0.147 0.000 1.326 381 Y HN 0.004 nan 8.280 nan 0.000 0.513 382 S N 0.461 115.851 115.700 -0.517 0.000 2.536 382 S HA 0.534 5.005 4.470 0.001 0.000 0.287 382 S C -1.424 173.130 174.600 -0.077 0.000 1.101 382 S CA -1.215 56.824 58.200 -0.268 0.000 0.950 382 S CB 1.403 64.457 63.200 -0.244 0.000 1.056 382 S HN 0.609 nan 8.310 nan 0.000 0.481 383 K N 1.578 121.964 120.400 -0.024 0.000 2.270 383 K HA 0.717 5.037 4.320 0.001 0.000 0.276 383 K C 0.425 177.040 176.600 0.025 0.000 1.023 383 K CA -0.243 56.047 56.287 0.006 0.000 0.955 383 K CB 0.495 32.993 32.500 -0.002 0.000 0.975 383 K HN 1.178 nan 8.250 nan 0.000 0.471 384 G N 0.835 109.655 108.800 0.033 0.000 2.327 384 G HA2 0.041 4.001 3.960 0.001 0.000 0.291 384 G HA3 0.041 4.001 3.960 0.001 0.000 0.291 384 G C -1.998 172.923 174.900 0.035 0.000 1.290 384 G CA -0.979 44.141 45.100 0.034 0.000 0.857 384 G HN 0.687 nan 8.290 nan 0.000 0.520 385 N N -0.171 118.545 118.700 0.027 0.000 2.443 385 N HA 0.651 5.391 4.740 0.001 0.000 0.269 385 N C 0.504 176.020 175.510 0.011 0.000 0.985 385 N CA 0.267 53.331 53.050 0.023 0.000 0.921 385 N CB 1.725 40.223 38.487 0.017 0.000 1.195 385 N HN 1.028 nan 8.380 nan 0.000 0.492 386 A N 2.118 124.951 122.820 0.021 0.000 2.430 386 A HA 0.082 4.402 4.320 0.001 0.000 0.243 386 A C 1.304 178.873 177.584 -0.024 0.000 1.254 386 A CA 0.404 52.423 52.037 -0.029 0.000 0.914 386 A CB -0.456 18.545 19.000 0.001 0.000 0.998 386 A HN 0.696 nan 8.150 nan 0.000 0.515 387 T N -2.398 112.189 114.554 0.055 0.000 3.194 387 T HA 0.268 4.619 4.350 0.001 0.000 0.251 387 T C 0.956 175.697 174.700 0.069 0.000 1.132 387 T CA 0.383 62.553 62.100 0.116 0.000 1.028 387 T CB -0.353 68.604 68.868 0.149 0.000 0.976 387 T HN 0.389 nan 8.240 nan 0.000 0.535 388 G N -0.093 108.719 108.800 0.019 0.000 2.340 388 G HA2 0.420 4.380 3.960 0.001 0.000 0.245 388 G HA3 0.420 4.380 3.960 0.001 0.000 0.245 388 G C 1.119 176.091 174.900 0.120 0.000 1.294 388 G CA -0.143 44.974 45.100 0.029 0.000 0.896 388 G HN 1.165 nan 8.290 nan 0.000 0.522 389 G N 0.959 109.823 108.800 0.106 0.000 2.157 389 G HA2 -0.264 3.696 3.960 0.001 0.000 0.248 389 G HA3 -0.264 3.696 3.960 0.001 0.000 0.248 389 G C 1.682 176.569 174.900 -0.021 0.000 0.979 389 G CA 1.090 46.271 45.100 0.135 0.000 0.650 389 G HN 1.873 nan 8.290 nan 0.000 0.529 390 S N -0.335 115.266 115.700 -0.165 0.000 2.419 390 S HA 0.084 4.555 4.470 0.001 0.000 0.233 390 S C 1.135 175.388 174.600 -0.577 0.000 1.016 390 S CA 1.600 59.347 58.200 -0.754 0.000 0.974 390 S CB 0.056 62.608 63.200 -1.080 0.000 0.786 390 S HN 0.696 nan 8.310 nan 0.000 0.492 391 E N 0.000 120.031 120.200 -0.282 0.000 2.725 391 E HA 0.000 4.350 4.350 0.001 0.000 0.291 391 E CA 0.000 56.304 56.400 -0.159 0.000 0.976 391 E CB 0.000 29.651 29.700 -0.082 0.000 0.812 391 E HN 0.000 nan 8.360 nan 0.000 0.440