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 2eb6_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFDKHTHTLI AQRLDQAEKQ REQIRAISLD YPEITIEDAY AVQREWVRLK DATA SEQUENCE IAEGRTLKGH KIGLTSKAMQ ASSQISEPDY GALLDDMFFH DGSDIPTDRF DATA SEQUENCE IVPRIEVELA FVLAKPLRGP NCTLFDVYNA TDYVIPALEL IDARCHNIDP DATA SEQUENCE ETQRPRKVFD TISDNAANAG VILGGRPIKP DELDLRWISA LMYRNGVIEE DATA SEQUENCE TGVAAGVLNH PANGVAWLAN KLAPYDVQLE AGQIILGGSF TRPVPARKGD DATA SEQUENCE TFHVDYGNMG SISCRFV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.143 176.300 -0.262 0.000 1.140 1 M CA 0.000 55.098 55.300 -0.337 0.000 0.988 1 M CB 0.000 32.548 32.600 -0.086 0.000 1.302 2 F N 1.622 121.572 119.950 0.001 0.000 2.497 2 F HA 0.561 5.086 4.527 -0.003 0.000 0.331 2 F C 0.565 176.210 175.800 -0.259 0.000 1.060 2 F CA -0.839 57.070 58.000 -0.151 0.000 0.989 2 F CB 0.551 39.392 39.000 -0.264 0.000 1.245 2 F HN 0.544 nan 8.300 nan 0.000 0.486 3 D N 0.550 120.951 120.400 0.002 0.000 2.358 3 D HA 0.073 4.711 4.640 -0.003 0.000 0.244 3 D C 0.792 176.997 176.300 -0.157 0.000 1.163 3 D CA -0.365 53.615 54.000 -0.033 0.000 0.945 3 D CB 1.158 41.980 40.800 0.036 0.000 1.152 3 D HN 0.639 nan 8.370 nan 0.000 0.451 4 K N -0.040 120.364 120.400 0.007 0.000 2.074 4 K HA -0.293 4.026 4.320 -0.003 0.000 0.209 4 K C 2.092 178.739 176.600 0.078 0.000 1.048 4 K CA 1.297 57.645 56.287 0.103 0.000 0.926 4 K CB -0.306 32.279 32.500 0.142 0.000 0.713 4 K HN 0.544 nan 8.250 nan 0.000 0.444 5 H N -0.336 118.722 119.070 -0.019 0.000 2.387 5 H HA -0.101 4.453 4.556 -0.003 0.000 0.299 5 H C 1.424 176.728 175.328 -0.039 0.000 1.099 5 H CA 1.894 57.933 56.048 -0.014 0.000 1.315 5 H CB 0.226 29.980 29.762 -0.014 0.000 1.380 5 H HN 0.243 nan 8.280 nan 0.000 0.513 6 T N -0.299 114.175 114.554 -0.134 0.000 2.777 6 T HA -0.106 4.242 4.350 -0.003 0.000 0.266 6 T C 1.584 176.169 174.700 -0.192 0.000 1.040 6 T CA 1.423 63.390 62.100 -0.221 0.000 1.141 6 T CB -0.382 68.352 68.868 -0.224 0.000 0.868 6 T HN 0.632 nan 8.240 nan 0.000 0.444 7 H N 0.630 119.674 119.070 -0.044 0.000 2.319 7 H HA -0.085 4.470 4.556 -0.003 0.000 0.297 7 H C 2.613 177.897 175.328 -0.074 0.000 1.097 7 H CA 1.517 57.542 56.048 -0.039 0.000 1.285 7 H CB -0.244 29.532 29.762 0.023 0.000 1.368 7 H HN 0.236 nan 8.280 nan 0.000 0.495 8 T N 0.891 115.469 114.554 0.040 0.000 2.708 8 T HA -0.134 4.215 4.350 -0.003 0.000 0.266 8 T C 1.943 176.580 174.700 -0.106 0.000 1.037 8 T CA 1.058 63.146 62.100 -0.021 0.000 1.146 8 T CB -0.266 68.589 68.868 -0.022 0.000 0.865 8 T HN 0.045 nan 8.240 nan 0.000 0.435 9 L N 0.383 121.481 121.223 -0.209 0.000 2.093 9 L HA 0.090 4.429 4.340 -0.003 0.000 0.208 9 L C 2.259 179.035 176.870 -0.157 0.000 1.085 9 L CA 1.224 55.940 54.840 -0.208 0.000 0.755 9 L CB -0.686 41.199 42.059 -0.290 0.000 0.904 9 L HN 0.298 nan 8.230 nan 0.000 0.435 10 I N -0.985 119.491 120.570 -0.156 0.000 2.179 10 I HA -0.302 3.866 4.170 -0.003 0.000 0.242 10 I C 2.598 178.587 176.117 -0.212 0.000 1.088 10 I CA 1.167 62.369 61.300 -0.163 0.000 1.357 10 I CB -0.580 37.305 38.000 -0.192 0.000 1.051 10 I HN 0.216 nan 8.210 nan 0.000 0.409 11 A N 0.266 122.976 122.820 -0.183 0.000 1.908 11 A HA -0.285 4.033 4.320 -0.003 0.000 0.218 11 A C 2.261 179.607 177.584 -0.395 0.000 1.181 11 A CA 1.769 53.640 52.037 -0.276 0.000 0.627 11 A CB -0.677 18.296 19.000 -0.045 0.000 0.818 11 A HN 0.491 nan 8.150 nan 0.000 0.445 12 Q N -0.899 118.771 119.800 -0.216 0.000 2.124 12 Q HA -0.149 4.190 4.340 -0.003 0.000 0.202 12 Q C 2.349 178.223 176.000 -0.211 0.000 0.977 12 Q CA 1.481 57.181 55.803 -0.170 0.000 0.850 12 Q CB -0.145 28.535 28.738 -0.097 0.000 0.901 12 Q HN 0.637 nan 8.270 nan 0.000 0.429 13 R N 0.136 120.504 120.500 -0.220 0.000 2.075 13 R HA -0.072 4.266 4.340 -0.003 0.000 0.232 13 R C 2.256 178.386 176.300 -0.284 0.000 1.126 13 R CA 0.940 56.924 56.100 -0.194 0.000 0.963 13 R CB -0.224 29.993 30.300 -0.139 0.000 0.858 13 R HN 0.225 nan 8.270 nan 0.000 0.435 14 L N 0.309 121.244 121.223 -0.479 0.000 2.046 14 L HA -0.195 4.143 4.340 -0.003 0.000 0.208 14 L C 2.050 178.470 176.870 -0.750 0.000 1.077 14 L CA 1.413 55.817 54.840 -0.726 0.000 0.747 14 L CB -0.401 40.949 42.059 -1.182 0.000 0.896 14 L HN 0.169 nan 8.230 nan 0.000 0.432 15 D N -0.489 119.457 120.400 -0.756 0.000 2.123 15 D HA -0.278 4.360 4.640 -0.003 0.000 0.196 15 D C 2.242 178.530 176.300 -0.020 0.000 0.992 15 D CA 1.262 55.170 54.000 -0.154 0.000 0.833 15 D CB 0.106 40.914 40.800 0.015 0.000 0.954 15 D HN 0.250 nan 8.370 nan 0.000 0.455 16 Q N -0.440 119.306 119.800 -0.091 0.000 2.079 16 Q HA -0.150 4.188 4.340 -0.003 0.000 0.200 16 Q C 2.056 178.033 176.000 -0.038 0.000 0.974 16 Q CA 1.451 57.228 55.803 -0.044 0.000 0.840 16 Q CB -0.209 28.496 28.738 -0.054 0.000 0.898 16 Q HN 0.320 nan 8.270 nan 0.000 0.430 17 A N 1.022 123.794 122.820 -0.080 0.000 1.883 17 A HA -0.278 4.040 4.320 -0.003 0.000 0.217 17 A C 1.930 179.514 177.584 -0.001 0.000 1.186 17 A CA 1.793 53.794 52.037 -0.061 0.000 0.624 17 A CB -0.782 18.152 19.000 -0.110 0.000 0.822 17 A HN 0.657 nan 8.150 nan 0.000 0.444 18 E N -0.309 119.924 120.200 0.054 0.000 2.047 18 E HA -0.237 4.111 4.350 -0.003 0.000 0.191 18 E C 2.119 178.766 176.600 0.077 0.000 0.987 18 E CA 1.477 57.960 56.400 0.137 0.000 0.799 18 E CB -0.163 29.736 29.700 0.331 0.000 0.752 18 E HN 0.609 nan 8.360 nan 0.000 0.449 19 K N -0.228 120.213 120.400 0.069 0.000 2.063 19 K HA -0.173 4.146 4.320 -0.003 0.000 0.208 19 K C 2.003 178.609 176.600 0.011 0.000 1.048 19 K CA 1.502 57.811 56.287 0.036 0.000 0.928 19 K CB 0.146 32.670 32.500 0.039 0.000 0.713 19 K HN 0.105 nan 8.250 nan 0.000 0.442 20 Q N 0.284 120.089 119.800 0.008 0.000 2.360 20 Q HA 0.041 4.379 4.340 -0.003 0.000 0.202 20 Q C -0.291 175.710 176.000 0.002 0.000 0.915 20 Q CA 0.252 56.056 55.803 0.002 0.000 0.943 20 Q CB 0.526 29.263 28.738 -0.002 0.000 1.064 20 Q HN 0.217 nan 8.270 nan 0.000 0.511 21 R N 1.273 121.777 120.500 0.006 0.000 3.322 21 R HA -0.182 4.156 4.340 -0.003 0.000 0.253 21 R C -0.876 175.428 176.300 0.008 0.000 0.987 21 R CA 0.671 56.779 56.100 0.014 0.000 0.666 21 R CB -2.063 28.245 30.300 0.013 0.000 1.072 21 R HN 0.255 nan 8.270 nan 0.000 0.447 22 E N 0.322 120.517 120.200 -0.009 0.000 2.265 22 E HA 0.156 4.504 4.350 -0.003 0.000 0.262 22 E C -0.512 176.042 176.600 -0.077 0.000 0.889 22 E CA -0.798 55.587 56.400 -0.024 0.000 0.789 22 E CB 1.613 31.308 29.700 -0.007 0.000 1.221 22 E HN 0.186 nan 8.360 nan 0.000 0.414 23 Q N 2.171 121.876 119.800 -0.157 0.000 2.392 23 Q HA 0.249 4.587 4.340 -0.003 0.000 0.262 23 Q C 0.390 176.177 176.000 -0.356 0.000 1.003 23 Q CA 0.236 55.835 55.803 -0.339 0.000 0.888 23 Q CB 0.832 29.190 28.738 -0.633 0.000 1.260 23 Q HN 0.536 nan 8.270 nan 0.000 0.435 24 I N -2.227 118.183 120.570 -0.267 0.000 2.947 24 I HA 0.517 4.685 4.170 -0.003 0.000 0.314 24 I C 0.020 176.131 176.117 -0.010 0.000 1.028 24 I CA -1.261 59.978 61.300 -0.102 0.000 1.077 24 I CB 1.336 39.295 38.000 -0.068 0.000 1.274 24 I HN 0.448 nan 8.210 nan 0.000 0.485 25 R N 2.268 122.850 120.500 0.137 0.000 2.623 25 R HA 0.291 4.629 4.340 -0.003 0.000 0.271 25 R C -0.017 176.346 176.300 0.106 0.000 1.043 25 R CA 0.090 56.300 56.100 0.184 0.000 1.083 25 R CB 0.637 31.000 30.300 0.105 0.000 0.974 25 R HN 0.907 nan 8.270 nan 0.000 0.436 26 A N 5.021 127.911 122.820 0.117 0.000 2.561 26 A HA -0.046 4.272 4.320 -0.003 0.000 0.251 26 A C 1.463 179.111 177.584 0.106 0.000 1.062 26 A CA 0.132 52.226 52.037 0.096 0.000 0.761 26 A CB -0.153 18.908 19.000 0.101 0.000 0.986 26 A HN 0.904 nan 8.150 nan 0.000 0.510 27 I N 2.817 123.454 120.570 0.112 0.000 2.248 27 I HA -0.321 3.848 4.170 -0.003 0.000 0.248 27 I C 2.666 178.920 176.117 0.227 0.000 1.107 27 I CA 2.081 63.484 61.300 0.173 0.000 1.373 27 I CB -0.258 37.802 38.000 0.100 0.000 1.055 27 I HN 0.846 nan 8.210 nan 0.000 0.418 28 S N 0.744 116.547 115.700 0.172 0.000 2.442 28 S HA -0.074 4.394 4.470 -0.003 0.000 0.236 28 S C 1.873 176.537 174.600 0.108 0.000 1.007 28 S CA 0.824 59.110 58.200 0.143 0.000 0.965 28 S CB -0.634 62.680 63.200 0.190 0.000 0.773 28 S HN 0.451 nan 8.310 nan 0.000 0.504 29 L N 0.849 122.129 121.223 0.094 0.000 2.162 29 L HA 0.065 4.404 4.340 -0.003 0.000 0.205 29 L C 2.126 178.994 176.870 -0.004 0.000 1.086 29 L CA 0.991 55.859 54.840 0.045 0.000 0.778 29 L CB -0.397 41.687 42.059 0.041 0.000 0.928 29 L HN 0.195 nan 8.230 nan 0.000 0.446 30 D N -0.667 119.728 120.400 -0.009 0.000 2.194 30 D HA -0.086 4.552 4.640 -0.003 0.000 0.204 30 D C 0.067 176.129 176.300 -0.397 0.000 0.964 30 D CA 1.257 55.138 54.000 -0.199 0.000 0.846 30 D CB 0.181 40.853 40.800 -0.213 0.000 0.962 30 D HN 0.255 nan 8.370 nan 0.000 0.490 31 Y N -0.554 119.719 120.300 -0.046 0.000 2.837 31 Y HA 0.269 4.817 4.550 -0.003 0.000 0.356 31 Y C -1.750 174.173 175.900 0.038 0.000 1.035 31 Y CA -1.878 56.206 58.100 -0.027 0.000 1.165 31 Y CB 1.746 40.183 38.460 -0.038 0.000 1.147 31 Y HN -0.099 nan 8.280 nan 0.000 0.628 32 P HA -0.142 nan 4.420 nan 0.000 0.222 32 P C 0.704 178.014 177.300 0.016 0.000 1.147 32 P CA 1.418 64.543 63.100 0.042 0.000 0.790 32 P CB 0.473 32.185 31.700 0.020 0.000 0.780 33 E N -0.822 119.438 120.200 0.100 0.000 2.444 33 E HA 0.116 4.464 4.350 -0.003 0.000 0.191 33 E C 0.844 177.397 176.600 -0.079 0.000 1.041 33 E CA -0.631 55.790 56.400 0.035 0.000 0.883 33 E CB -0.456 29.305 29.700 0.102 0.000 1.024 33 E HN 0.355 nan 8.360 nan 0.000 0.470 34 I N 2.679 123.204 120.570 -0.076 0.000 2.815 34 I HA -0.089 4.079 4.170 -0.003 0.000 0.291 34 I C 0.509 176.272 176.117 -0.590 0.000 1.209 34 I CA 0.511 61.638 61.300 -0.288 0.000 1.431 34 I CB 0.610 38.534 38.000 -0.127 0.000 1.351 34 I HN -0.005 nan 8.210 nan 0.000 0.585 35 T N 4.837 119.170 114.554 -0.369 0.000 2.948 35 T HA 0.365 4.713 4.350 -0.003 0.000 0.285 35 T C 1.398 176.217 174.700 0.199 0.000 1.019 35 T CA -0.927 61.116 62.100 -0.093 0.000 1.013 35 T CB 1.520 70.350 68.868 -0.065 0.000 1.117 35 T HN 0.440 nan 8.240 nan 0.000 0.533 36 I N 0.653 121.459 120.570 0.393 0.000 2.208 36 I HA -0.118 4.050 4.170 -0.003 0.000 0.245 36 I C 2.483 178.755 176.117 0.259 0.000 1.097 36 I CA 1.450 62.946 61.300 0.325 0.000 1.363 36 I CB -1.148 37.016 38.000 0.274 0.000 1.051 36 I HN 0.726 nan 8.210 nan 0.000 0.413 37 E N 0.637 120.963 120.200 0.211 0.000 2.106 37 E HA -0.186 4.163 4.350 -0.003 0.000 0.192 37 E C 1.785 178.424 176.600 0.065 0.000 0.984 37 E CA 0.864 57.378 56.400 0.189 0.000 0.806 37 E CB -0.279 29.509 29.700 0.147 0.000 0.750 37 E HN 0.474 nan 8.360 nan 0.000 0.458 38 D N 0.813 121.210 120.400 -0.004 0.000 2.104 38 D HA -0.138 4.500 4.640 -0.003 0.000 0.194 38 D C 1.861 178.113 176.300 -0.080 0.000 0.994 38 D CA 1.533 55.500 54.000 -0.055 0.000 0.830 38 D CB -0.125 40.597 40.800 -0.129 0.000 0.959 38 D HN 0.140 nan 8.370 nan 0.000 0.452 39 A N 0.245 123.053 122.820 -0.019 0.000 1.883 39 A HA -0.219 4.100 4.320 -0.003 0.000 0.217 39 A C 2.083 179.543 177.584 -0.206 0.000 1.186 39 A CA 1.242 53.226 52.037 -0.089 0.000 0.624 39 A CB -1.095 17.852 19.000 -0.089 0.000 0.822 39 A HN 0.239 nan 8.150 nan 0.000 0.444 40 Y N -0.152 120.089 120.300 -0.099 0.000 2.293 40 Y HA -0.031 4.517 4.550 -0.002 0.000 0.291 40 Y C 2.853 178.627 175.900 -0.210 0.000 1.137 40 Y CA 0.653 58.648 58.100 -0.174 0.000 1.202 40 Y CB -0.516 37.829 38.460 -0.191 0.000 0.990 40 Y HN 0.338 nan 8.280 nan 0.000 0.537 41 A N -0.617 122.112 122.820 -0.152 0.000 1.930 41 A HA -0.118 4.201 4.320 -0.003 0.000 0.217 41 A C 2.398 179.820 177.584 -0.271 0.000 1.175 41 A CA 1.726 53.553 52.037 -0.351 0.000 0.627 41 A CB -1.119 17.359 19.000 -0.870 0.000 0.815 41 A HN 0.227 nan 8.150 nan 0.000 0.443 42 V N 0.135 119.925 119.914 -0.206 0.000 2.295 42 V HA -0.337 3.781 4.120 -0.003 0.000 0.246 42 V C 2.741 178.868 176.094 0.055 0.000 1.049 42 V CA 2.369 64.651 62.300 -0.029 0.000 1.024 42 V CB -0.840 30.976 31.823 -0.012 0.000 0.648 42 V HN 0.789 nan 8.190 nan 0.000 0.447 43 Q N -0.043 119.783 119.800 0.042 0.000 2.061 43 Q HA -0.259 4.080 4.340 -0.003 0.000 0.204 43 Q C 2.505 178.581 176.000 0.127 0.000 0.984 43 Q CA 1.963 57.839 55.803 0.123 0.000 0.846 43 Q CB -0.109 28.658 28.738 0.048 0.000 0.902 43 Q HN 0.547 nan 8.270 nan 0.000 0.421 44 R N -0.109 120.427 120.500 0.059 0.000 2.091 44 R HA -0.132 4.206 4.340 -0.003 0.000 0.238 44 R C 2.268 178.613 176.300 0.075 0.000 1.136 44 R CA 1.333 57.459 56.100 0.043 0.000 0.959 44 R CB -0.136 30.149 30.300 -0.024 0.000 0.856 44 R HN 0.326 nan 8.270 nan 0.000 0.437 45 E N -0.186 120.066 120.200 0.087 0.000 2.077 45 E HA -0.217 4.132 4.350 -0.003 0.000 0.193 45 E C 1.602 178.322 176.600 0.198 0.000 0.989 45 E CA 0.842 57.313 56.400 0.118 0.000 0.800 45 E CB -0.241 29.523 29.700 0.107 0.000 0.746 45 E HN 0.387 nan 8.360 nan 0.000 0.452 46 W N 1.540 122.839 121.300 -0.002 0.000 2.355 46 W HA -0.154 4.505 4.660 -0.003 0.000 0.309 46 W C 2.112 178.635 176.519 0.006 0.000 1.206 46 W CA 0.962 58.306 57.345 -0.000 0.000 1.284 46 W CB -0.700 28.757 29.460 -0.006 0.000 1.145 46 W HN -0.173 nan 8.180 nan 0.000 0.502 47 V N 1.126 121.091 119.914 0.085 0.000 2.332 47 V HA -0.307 3.811 4.120 -0.003 0.000 0.248 47 V C 2.636 178.733 176.094 0.005 0.000 1.055 47 V CA 2.359 64.630 62.300 -0.048 0.000 1.038 47 V CB -1.015 30.791 31.823 -0.027 0.000 0.651 47 V HN 0.147 nan 8.190 nan 0.000 0.450 48 R N -0.257 120.276 120.500 0.056 0.000 2.083 48 R HA -0.165 4.173 4.340 -0.003 0.000 0.237 48 R C 2.313 178.651 176.300 0.063 0.000 1.137 48 R CA 1.757 57.889 56.100 0.054 0.000 0.951 48 R CB -0.321 30.017 30.300 0.064 0.000 0.851 48 R HN 0.454 nan 8.270 nan 0.000 0.434 49 L N 0.607 121.894 121.223 0.107 0.000 2.046 49 L HA -0.192 4.146 4.340 -0.003 0.000 0.208 49 L C 2.514 179.437 176.870 0.089 0.000 1.077 49 L CA 1.650 56.562 54.840 0.119 0.000 0.747 49 L CB -0.315 41.860 42.059 0.194 0.000 0.896 49 L HN 0.163 nan 8.230 nan 0.000 0.432 50 K N 0.026 120.463 120.400 0.061 0.000 2.097 50 K HA -0.107 4.211 4.320 -0.003 0.000 0.205 50 K C 2.065 178.656 176.600 -0.014 0.000 1.050 50 K CA 1.202 57.487 56.287 -0.003 0.000 0.938 50 K CB -0.139 32.286 32.500 -0.126 0.000 0.718 50 K HN 0.261 nan 8.250 nan 0.000 0.442 51 I N 0.963 121.525 120.570 -0.014 0.000 2.315 51 I HA -0.234 3.934 4.170 -0.003 0.000 0.248 51 I C 2.433 178.552 176.117 0.003 0.000 1.117 51 I CA 0.829 62.122 61.300 -0.012 0.000 1.404 51 I CB -0.328 37.665 38.000 -0.012 0.000 1.071 51 I HN 0.127 nan 8.210 nan 0.000 0.419 52 A N 0.393 123.223 122.820 0.017 0.000 1.978 52 A HA -0.220 4.098 4.320 -0.003 0.000 0.220 52 A C 2.109 179.704 177.584 0.019 0.000 1.170 52 A CA 1.585 53.636 52.037 0.022 0.000 0.636 52 A CB -0.536 18.485 19.000 0.034 0.000 0.810 52 A HN 0.469 nan 8.150 nan 0.000 0.448 53 E N -1.903 118.309 120.200 0.020 0.000 2.482 53 E HA 0.198 4.546 4.350 -0.003 0.000 0.196 53 E C 1.143 177.746 176.600 0.004 0.000 1.047 53 E CA 0.358 56.768 56.400 0.016 0.000 0.869 53 E CB -0.057 29.657 29.700 0.024 0.000 0.836 53 E HN 0.760 nan 8.360 nan 0.000 0.520 54 G N 1.137 109.935 108.800 -0.003 0.000 2.205 54 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.180 54 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.180 54 G C 0.185 175.072 174.900 -0.021 0.000 1.004 54 G CA -0.616 44.478 45.100 -0.011 0.000 0.670 54 G HN -0.071 nan 8.290 nan 0.000 0.496 55 R N 0.621 121.106 120.500 -0.026 0.000 2.637 55 R HA 0.646 4.984 4.340 -0.003 0.000 0.269 55 R C -0.201 176.075 176.300 -0.040 0.000 1.089 55 R CA 0.217 56.293 56.100 -0.039 0.000 1.177 55 R CB 0.321 30.590 30.300 -0.053 0.000 1.091 55 R HN 0.174 nan 8.270 nan 0.000 0.540 56 T N 1.586 116.111 114.554 -0.047 0.000 2.861 56 T HA 0.270 4.618 4.350 -0.003 0.000 0.287 56 T C -0.482 174.184 174.700 -0.056 0.000 1.003 56 T CA -0.708 61.362 62.100 -0.050 0.000 0.977 56 T CB 1.714 70.548 68.868 -0.056 0.000 0.996 56 T HN 0.281 nan 8.240 nan 0.000 0.448 57 L N 3.720 124.908 121.223 -0.058 0.000 2.410 57 L HA 0.328 4.666 4.340 -0.003 0.000 0.273 57 L C 0.926 177.751 176.870 -0.075 0.000 1.144 57 L CA 0.601 55.396 54.840 -0.075 0.000 0.863 57 L CB 0.241 42.252 42.059 -0.081 0.000 1.140 57 L HN 0.464 nan 8.230 nan 0.000 0.463 58 K N 3.639 124.003 120.400 -0.060 0.000 2.380 58 K HA 0.499 4.817 4.320 -0.003 0.000 0.198 58 K C 0.454 177.042 176.600 -0.019 0.000 1.070 58 K CA 0.552 56.796 56.287 -0.072 0.000 1.040 58 K CB 1.074 33.479 32.500 -0.158 0.000 0.903 58 K HN 0.859 nan 8.250 nan 0.000 0.549 59 G N -0.062 108.703 108.800 -0.057 0.000 2.367 59 G HA2 0.210 4.169 3.960 -0.003 0.000 0.272 59 G HA3 0.210 4.169 3.960 -0.003 0.000 0.272 59 G C -1.797 172.936 174.900 -0.279 0.000 1.271 59 G CA -0.839 44.238 45.100 -0.037 0.000 0.893 59 G HN 0.178 nan 8.290 nan 0.000 0.485 60 H N -0.706 118.432 119.070 0.113 0.000 2.985 60 H HA 0.700 5.254 4.556 -0.003 0.000 0.360 60 H C -0.363 175.044 175.328 0.132 0.000 1.221 60 H CA -0.647 55.471 56.048 0.117 0.000 1.121 60 H CB 2.188 32.005 29.762 0.093 0.000 1.854 60 H HN 0.735 nan 8.280 nan 0.000 0.551 61 K N 0.503 121.076 120.400 0.288 0.000 2.328 61 K HA 0.696 5.015 4.320 -0.003 0.000 0.246 61 K C -1.614 175.155 176.600 0.281 0.000 0.955 61 K CA -0.631 55.790 56.287 0.223 0.000 0.817 61 K CB 1.496 34.075 32.500 0.131 0.000 1.208 61 K HN 0.402 nan 8.250 nan 0.000 0.432 62 I N 1.370 122.079 120.570 0.231 0.000 2.404 62 I HA 0.630 4.799 4.170 -0.003 0.000 0.293 62 I C 0.271 176.463 176.117 0.125 0.000 0.992 62 I CA -0.182 61.260 61.300 0.238 0.000 1.149 62 I CB 2.184 40.304 38.000 0.201 0.000 1.315 62 I HN 0.889 nan 8.210 nan 0.000 0.446 63 G N 4.497 113.356 108.800 0.098 0.000 2.816 63 G HA2 0.674 4.633 3.960 -0.003 0.000 0.288 63 G HA3 0.674 4.633 3.960 -0.003 0.000 0.288 63 G C -0.321 174.559 174.900 -0.034 0.000 1.334 63 G CA -1.048 44.069 45.100 0.029 0.000 0.978 63 G HN 0.654 nan 8.290 nan 0.000 0.493 64 L N -0.585 120.612 121.223 -0.043 0.000 3.677 64 L HA -0.220 4.119 4.340 -0.003 0.000 0.464 64 L C 1.424 178.228 176.870 -0.111 0.000 1.278 64 L CA 0.528 55.326 54.840 -0.070 0.000 0.806 64 L CB -2.056 39.961 42.059 -0.071 0.000 1.610 64 L HN 0.744 nan 8.230 nan 0.000 0.867 65 T N -5.035 109.466 114.554 -0.089 0.000 3.206 65 T HA 0.319 4.667 4.350 -0.003 0.000 0.253 65 T C 0.602 175.255 174.700 -0.079 0.000 1.042 65 T CA 0.198 62.233 62.100 -0.107 0.000 0.931 65 T CB 0.344 69.176 68.868 -0.060 0.000 1.029 65 T HN 0.335 nan 8.240 nan 0.000 0.564 66 S N 1.017 116.676 115.700 -0.069 0.000 2.503 66 S HA 0.461 4.929 4.470 -0.003 0.000 0.301 66 S C 0.707 175.270 174.600 -0.061 0.000 1.087 66 S CA -1.120 57.047 58.200 -0.054 0.000 1.042 66 S CB 2.201 65.379 63.200 -0.037 0.000 1.043 66 S HN 0.000 nan 8.310 nan 0.000 0.489 67 K N 1.583 121.951 120.400 -0.054 0.000 2.147 67 K HA -0.078 4.241 4.320 -0.003 0.000 0.205 67 K C 2.015 178.592 176.600 -0.039 0.000 1.049 67 K CA 1.280 57.538 56.287 -0.048 0.000 0.936 67 K CB -0.579 31.897 32.500 -0.039 0.000 0.722 67 K HN 0.703 nan 8.250 nan 0.000 0.446 68 A N 1.107 123.906 122.820 -0.035 0.000 1.897 68 A HA -0.102 4.216 4.320 -0.003 0.000 0.215 68 A C 2.165 179.730 177.584 -0.032 0.000 1.181 68 A CA 1.169 53.188 52.037 -0.029 0.000 0.620 68 A CB -0.240 18.746 19.000 -0.024 0.000 0.821 68 A HN 0.098 nan 8.150 nan 0.000 0.443 69 M N -0.385 119.193 119.600 -0.037 0.000 2.229 69 M HA -0.125 4.353 4.480 -0.003 0.000 0.264 69 M C 2.166 178.437 176.300 -0.048 0.000 1.063 69 M CA 1.297 56.572 55.300 -0.041 0.000 1.114 69 M CB -1.369 31.205 32.600 -0.043 0.000 1.387 69 M HN 0.535 nan 8.290 nan 0.000 0.420 70 Q N -0.345 119.423 119.800 -0.054 0.000 2.119 70 Q HA -0.054 4.284 4.340 -0.003 0.000 0.201 70 Q C 2.216 178.189 176.000 -0.045 0.000 0.972 70 Q CA 1.619 57.388 55.803 -0.057 0.000 0.847 70 Q CB -0.215 28.485 28.738 -0.064 0.000 0.903 70 Q HN 0.561 nan 8.270 nan 0.000 0.433 71 A N 0.421 123.220 122.820 -0.036 0.000 1.902 71 A HA -0.158 4.160 4.320 -0.003 0.000 0.217 71 A C 2.218 179.787 177.584 -0.026 0.000 1.181 71 A CA 1.641 53.662 52.037 -0.027 0.000 0.623 71 A CB -0.411 18.577 19.000 -0.021 0.000 0.818 71 A HN 0.244 nan 8.150 nan 0.000 0.443 72 S N -0.004 115.679 115.700 -0.028 0.000 2.423 72 S HA -0.048 4.420 4.470 -0.003 0.000 0.231 72 S C 1.803 176.383 174.600 -0.034 0.000 1.014 72 S CA 1.265 59.450 58.200 -0.026 0.000 0.965 72 S CB -0.087 63.098 63.200 -0.024 0.000 0.785 72 S HN 0.545 nan 8.310 nan 0.000 0.495 73 S N 0.492 116.162 115.700 -0.050 0.000 2.575 73 S HA 0.163 4.632 4.470 -0.003 0.000 0.215 73 S C 0.225 174.769 174.600 -0.093 0.000 0.966 73 S CA -0.176 57.978 58.200 -0.077 0.000 0.911 73 S CB 0.009 63.154 63.200 -0.091 0.000 0.780 73 S HN 0.461 nan 8.310 nan 0.000 0.514 74 Q N 0.273 120.038 119.800 -0.058 0.000 2.453 74 Q HA -0.169 4.169 4.340 -0.003 0.000 0.294 74 Q C -0.579 175.386 176.000 -0.059 0.000 1.295 74 Q CA 0.578 56.355 55.803 -0.045 0.000 0.853 74 Q CB -1.321 27.401 28.738 -0.027 0.000 1.193 74 Q HN 0.592 nan 8.270 nan 0.000 0.461 75 I N -0.973 119.563 120.570 -0.057 0.000 2.934 75 I HA 0.300 4.468 4.170 -0.003 0.000 0.306 75 I C 0.662 176.766 176.117 -0.022 0.000 1.110 75 I CA -0.122 61.151 61.300 -0.044 0.000 1.019 75 I CB 1.908 39.869 38.000 -0.065 0.000 1.227 75 I HN 0.125 nan 8.210 nan 0.000 0.434 76 S N 2.707 118.408 115.700 0.002 0.000 2.593 76 S HA 0.318 4.786 4.470 -0.003 0.000 0.236 76 S C -0.187 174.410 174.600 -0.005 0.000 0.991 76 S CA -0.386 57.815 58.200 0.001 0.000 0.963 76 S CB -0.250 62.962 63.200 0.019 0.000 0.865 76 S HN 0.731 nan 8.310 nan 0.000 0.488 77 E N -0.412 119.783 120.200 -0.009 0.000 2.445 77 E HA 0.613 4.962 4.350 -0.003 0.000 0.279 77 E C -3.456 173.046 176.600 -0.163 0.000 1.018 77 E CA -2.503 53.853 56.400 -0.073 0.000 0.816 77 E CB 0.309 30.083 29.700 0.123 0.000 1.356 77 E HN -0.047 nan 8.360 nan 0.000 0.462 78 P HA 0.105 nan 4.420 nan 0.000 0.274 78 P C -1.020 176.230 177.300 -0.084 0.000 1.264 78 P CA 0.050 62.854 63.100 -0.493 0.000 0.795 78 P CB 0.317 31.398 31.700 -1.032 0.000 1.064 79 D N -1.426 119.030 120.400 0.094 0.000 2.553 79 D HA 0.474 5.112 4.640 -0.003 0.000 0.249 79 D C -1.109 175.515 176.300 0.539 0.000 1.062 79 D CA -0.673 53.560 54.000 0.388 0.000 1.085 79 D CB 0.679 41.567 40.800 0.147 0.000 1.350 79 D HN 0.499 nan 8.370 nan 0.000 0.575 80 Y N -3.389 117.213 120.300 0.504 0.000 2.625 80 Y HA 0.783 5.332 4.550 -0.002 0.000 0.338 80 Y C -0.553 175.547 175.900 0.333 0.000 1.123 80 Y CA -1.215 57.115 58.100 0.384 0.000 1.046 80 Y CB 1.565 40.232 38.460 0.345 0.000 1.299 80 Y HN 0.695 nan 8.280 nan 0.000 0.464 81 G N -0.046 109.020 108.800 0.443 0.000 2.708 81 G HA2 0.696 4.655 3.960 -0.003 0.000 0.289 81 G HA3 0.696 4.655 3.960 -0.003 0.000 0.289 81 G C -1.962 173.129 174.900 0.317 0.000 1.416 81 G CA -0.728 44.547 45.100 0.292 0.000 0.829 81 G HN 1.094 nan 8.290 nan 0.000 0.480 82 A N -0.144 122.763 122.820 0.145 0.000 2.305 82 A HA 0.772 5.091 4.320 -0.003 0.000 0.322 82 A C -0.358 177.169 177.584 -0.094 0.000 1.187 82 A CA -0.492 51.525 52.037 -0.032 0.000 0.825 82 A CB 0.659 19.623 19.000 -0.060 0.000 1.164 82 A HN 0.616 nan 8.150 nan 0.000 0.498 83 L N 3.171 124.320 121.223 -0.123 0.000 2.272 83 L HA 0.450 4.788 4.340 -0.003 0.000 0.289 83 L C -0.497 176.380 176.870 0.011 0.000 1.032 83 L CA -0.181 54.634 54.840 -0.041 0.000 0.810 83 L CB 0.952 43.041 42.059 0.050 0.000 1.205 83 L HN 0.593 nan 8.230 nan 0.000 0.422 84 L N 2.041 123.266 121.223 0.005 0.000 2.334 84 L HA 0.315 4.653 4.340 -0.003 0.000 0.270 84 L C 1.186 178.132 176.870 0.126 0.000 1.018 84 L CA -0.776 54.070 54.840 0.010 0.000 0.811 84 L CB 1.434 43.445 42.059 -0.079 0.000 1.271 84 L HN 0.649 nan 8.230 nan 0.000 0.443 85 D N 0.419 120.848 120.400 0.049 0.000 2.149 85 D HA -0.257 4.381 4.640 -0.003 0.000 0.198 85 D C 0.983 177.316 176.300 0.055 0.000 0.990 85 D CA 1.604 55.624 54.000 0.033 0.000 0.839 85 D CB -0.322 40.435 40.800 -0.073 0.000 0.948 85 D HN 0.732 nan 8.370 nan 0.000 0.460 86 D N 0.028 120.414 120.400 -0.023 0.000 2.363 86 D HA -0.104 4.535 4.640 -0.003 0.000 0.226 86 D C 1.819 178.013 176.300 -0.177 0.000 1.020 86 D CA 0.106 54.042 54.000 -0.106 0.000 0.892 86 D CB -0.481 40.264 40.800 -0.091 0.000 0.900 86 D HN 0.320 nan 8.370 nan 0.000 0.531 87 M N -0.783 118.757 119.600 -0.099 0.000 2.514 87 M HA 0.145 4.623 4.480 -0.003 0.000 0.258 87 M C -0.099 175.975 176.300 -0.376 0.000 1.119 87 M CA 0.209 55.397 55.300 -0.187 0.000 1.111 87 M CB 0.118 32.593 32.600 -0.210 0.000 1.390 87 M HN -0.170 nan 8.290 nan 0.000 0.475 88 F N 0.135 119.868 119.950 -0.361 0.000 2.420 88 F HA 0.343 4.868 4.527 -0.003 0.000 0.352 88 F C -0.243 175.225 175.800 -0.554 0.000 1.108 88 F CA -0.410 57.401 58.000 -0.315 0.000 1.162 88 F CB 0.433 39.288 39.000 -0.242 0.000 1.118 88 F HN -0.180 nan 8.300 nan 0.000 0.510 89 F N 1.774 121.708 119.950 -0.027 0.000 2.522 89 F HA 0.379 4.905 4.527 -0.003 0.000 0.324 89 F C 0.402 176.147 175.800 -0.091 0.000 1.077 89 F CA -1.055 56.901 58.000 -0.072 0.000 0.944 89 F CB 0.975 39.939 39.000 -0.060 0.000 1.175 89 F HN 0.338 nan 8.300 nan 0.000 0.468 90 H N 0.725 119.918 119.070 0.204 0.000 2.707 90 H HA 0.008 4.562 4.556 -0.003 0.000 0.359 90 H C -0.467 174.916 175.328 0.092 0.000 1.113 90 H CA -0.095 56.022 56.048 0.115 0.000 1.422 90 H CB 0.838 30.645 29.762 0.074 0.000 1.443 90 H HN 0.512 nan 8.280 nan 0.000 0.591 91 D N 0.617 121.135 120.400 0.197 0.000 2.533 91 D HA 0.000 4.639 4.640 -0.003 0.000 0.236 91 D C 1.204 177.562 176.300 0.097 0.000 1.137 91 D CA 1.570 55.635 54.000 0.108 0.000 0.867 91 D CB 0.208 41.054 40.800 0.075 0.000 1.170 91 D HN 0.846 nan 8.370 nan 0.000 0.474 92 G N 2.468 111.308 108.800 0.067 0.000 2.148 92 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.254 92 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.254 92 G C 0.473 175.404 174.900 0.052 0.000 0.981 92 G CA 0.448 45.582 45.100 0.058 0.000 0.670 92 G HN 0.608 nan 8.290 nan 0.000 0.528 93 S N 0.584 116.319 115.700 0.059 0.000 2.585 93 S HA 0.426 4.895 4.470 -0.003 0.000 0.273 93 S C 0.132 174.712 174.600 -0.033 0.000 1.339 93 S CA -0.420 57.813 58.200 0.054 0.000 1.028 93 S CB 0.866 64.144 63.200 0.129 0.000 0.906 93 S HN 0.313 nan 8.310 nan 0.000 0.528 94 D N 1.886 122.275 120.400 -0.019 0.000 2.348 94 D HA 0.251 4.889 4.640 -0.003 0.000 0.253 94 D C -0.295 175.911 176.300 -0.156 0.000 1.161 94 D CA -0.003 53.955 54.000 -0.071 0.000 0.876 94 D CB 0.389 41.183 40.800 -0.010 0.000 1.160 94 D HN 0.156 nan 8.370 nan 0.000 0.459 95 I N 4.613 124.965 120.570 -0.362 0.000 2.354 95 I HA 0.207 4.375 4.170 -0.003 0.000 0.292 95 I C -2.215 173.766 176.117 -0.227 0.000 0.989 95 I CA -2.924 58.044 61.300 -0.553 0.000 1.188 95 I CB 1.191 38.451 38.000 -1.233 0.000 1.342 95 I HN -0.001 nan 8.210 nan 0.000 0.457 96 P HA 0.148 nan 4.420 nan 0.000 0.273 96 P C 0.692 178.106 177.300 0.191 0.000 1.319 96 P CA -0.057 63.084 63.100 0.068 0.000 0.885 96 P CB 0.332 32.062 31.700 0.050 0.000 1.015 97 T N 1.118 115.830 114.554 0.264 0.000 2.759 97 T HA -0.150 4.199 4.350 -0.003 0.000 0.269 97 T C 1.050 175.905 174.700 0.258 0.000 1.042 97 T CA 1.525 63.862 62.100 0.396 0.000 1.140 97 T CB -0.520 68.540 68.868 0.319 0.000 0.864 97 T HN 0.350 nan 8.240 nan 0.000 0.455 98 D N 0.658 121.133 120.400 0.125 0.000 2.309 98 D HA -0.050 4.588 4.640 -0.003 0.000 0.212 98 D C 2.049 178.328 176.300 -0.035 0.000 0.968 98 D CA 0.571 54.601 54.000 0.051 0.000 0.882 98 D CB -0.273 40.545 40.800 0.030 0.000 0.918 98 D HN 0.336 nan 8.370 nan 0.000 0.503 99 R N -0.812 119.589 120.500 -0.164 0.000 2.235 99 R HA -0.006 4.332 4.340 -0.003 0.000 0.213 99 R C -0.107 175.818 176.300 -0.624 0.000 1.059 99 R CA 0.415 56.233 56.100 -0.470 0.000 0.997 99 R CB 0.155 30.014 30.300 -0.737 0.000 0.884 99 R HN 0.004 nan 8.270 nan 0.000 0.462 100 F N -1.638 118.361 119.950 0.083 0.000 2.618 100 F HA 0.362 4.887 4.527 -0.003 0.000 0.332 100 F C 1.037 176.868 175.800 0.051 0.000 1.061 100 F CA -1.058 56.986 58.000 0.074 0.000 0.974 100 F CB 1.120 40.173 39.000 0.088 0.000 1.310 100 F HN -0.323 nan 8.300 nan 0.000 0.491 101 I N 0.024 120.743 120.570 0.248 0.000 2.962 101 I HA 0.069 4.238 4.170 -0.003 0.000 0.246 101 I C 0.136 176.311 176.117 0.095 0.000 1.091 101 I CA 0.341 61.717 61.300 0.127 0.000 1.469 101 I CB 0.281 38.330 38.000 0.082 0.000 1.324 101 I HN 0.322 nan 8.210 nan 0.000 0.461 102 V N -0.556 119.404 119.914 0.077 0.000 2.464 102 V HA 0.436 4.554 4.120 -0.003 0.000 0.255 102 V C -2.798 173.284 176.094 -0.019 0.000 0.946 102 V CA -1.634 60.680 62.300 0.023 0.000 0.988 102 V CB -0.241 31.590 31.823 0.015 0.000 1.210 102 V HN 0.010 nan 8.190 nan 0.000 0.523 103 P HA 0.453 nan 4.420 nan 0.000 0.271 103 P C -0.548 176.618 177.300 -0.222 0.000 1.216 103 P CA 0.144 63.140 63.100 -0.173 0.000 0.776 103 P CB 1.178 32.727 31.700 -0.252 0.000 0.881 104 R N 1.849 122.214 120.500 -0.225 0.000 2.771 104 R HA 0.620 4.958 4.340 -0.003 0.000 0.274 104 R C -0.535 175.606 176.300 -0.264 0.000 0.987 104 R CA -1.058 54.913 56.100 -0.215 0.000 0.908 104 R CB 1.911 32.133 30.300 -0.129 0.000 1.213 104 R HN 0.401 nan 8.270 nan 0.000 0.468 105 I N 2.016 122.401 120.570 -0.307 0.000 2.377 105 I HA 0.337 4.505 4.170 -0.003 0.000 0.293 105 I C 0.101 176.089 176.117 -0.214 0.000 0.987 105 I CA -0.367 60.723 61.300 -0.350 0.000 1.185 105 I CB 1.727 39.318 38.000 -0.682 0.000 1.341 105 I HN 0.568 nan 8.210 nan 0.000 0.455 106 E N 4.224 124.311 120.200 -0.187 0.000 2.263 106 E HA 0.601 4.949 4.350 -0.003 0.000 0.264 106 E C -1.244 175.246 176.600 -0.183 0.000 0.923 106 E CA -0.862 55.441 56.400 -0.162 0.000 0.802 106 E CB 3.111 32.734 29.700 -0.127 0.000 1.228 106 E HN 0.228 nan 8.360 nan 0.000 0.417 107 V N 2.620 122.372 119.914 -0.270 0.000 2.378 107 V HA 0.309 4.428 4.120 -0.003 0.000 0.288 107 V C -0.260 175.488 176.094 -0.577 0.000 1.016 107 V CA -0.378 61.684 62.300 -0.397 0.000 0.840 107 V CB 1.108 32.569 31.823 -0.603 0.000 0.994 107 V HN 0.625 nan 8.190 nan 0.000 0.431 108 E N 4.506 124.575 120.200 -0.219 0.000 2.450 108 E HA 0.671 5.019 4.350 -0.003 0.000 0.272 108 E C -1.503 175.255 176.600 0.262 0.000 0.967 108 E CA -1.053 55.344 56.400 -0.005 0.000 0.818 108 E CB 2.945 32.678 29.700 0.054 0.000 1.401 108 E HN 0.343 nan 8.360 nan 0.000 0.450 109 L N 0.897 122.323 121.223 0.337 0.000 2.346 109 L HA 0.681 5.020 4.340 -0.003 0.000 0.276 109 L C -0.590 176.343 176.870 0.105 0.000 1.006 109 L CA -0.839 54.098 54.840 0.163 0.000 0.817 109 L CB 1.797 43.935 42.059 0.131 0.000 1.272 109 L HN 0.592 nan 8.230 nan 0.000 0.421 110 A N 2.836 125.636 122.820 -0.033 0.000 2.324 110 A HA 0.802 5.121 4.320 -0.003 0.000 0.330 110 A C -1.201 176.309 177.584 -0.122 0.000 1.165 110 A CA -0.333 51.739 52.037 0.059 0.000 0.813 110 A CB 0.635 19.681 19.000 0.076 0.000 1.197 110 A HN 0.523 nan 8.150 nan 0.000 0.484 111 F N 1.591 121.579 119.950 0.064 0.000 2.426 111 F HA 0.453 4.978 4.527 -0.003 0.000 0.348 111 F C 0.034 175.866 175.800 0.055 0.000 1.124 111 F CA -0.621 57.405 58.000 0.043 0.000 1.008 111 F CB 2.131 41.146 39.000 0.024 0.000 1.139 111 F HN 0.243 nan 8.300 nan 0.000 0.452 112 V N 5.503 125.516 119.914 0.165 0.000 2.350 112 V HA 0.278 4.396 4.120 -0.003 0.000 0.276 112 V C 0.115 176.285 176.094 0.127 0.000 1.028 112 V CA -0.719 61.662 62.300 0.135 0.000 0.860 112 V CB 1.083 32.981 31.823 0.124 0.000 0.990 112 V HN 0.552 nan 8.190 nan 0.000 0.453 113 L N 4.059 125.346 121.223 0.107 0.000 2.305 113 L HA 0.447 4.785 4.340 -0.003 0.000 0.281 113 L C 1.322 178.227 176.870 0.058 0.000 1.085 113 L CA -0.131 54.757 54.840 0.079 0.000 0.813 113 L CB 1.204 43.304 42.059 0.068 0.000 1.157 113 L HN 0.742 nan 8.230 nan 0.000 0.436 114 A N 3.624 126.470 122.820 0.043 0.000 2.095 114 A HA 0.167 4.485 4.320 -0.003 0.000 0.212 114 A C 0.743 178.342 177.584 0.024 0.000 1.162 114 A CA 0.658 52.715 52.037 0.032 0.000 0.753 114 A CB 0.240 19.250 19.000 0.017 0.000 0.840 114 A HN 0.716 nan 8.150 nan 0.000 0.468 115 K N -0.133 120.281 120.400 0.023 0.000 2.482 115 K HA 0.439 4.757 4.320 -0.003 0.000 0.257 115 K C -3.110 173.500 176.600 0.016 0.000 0.969 115 K CA -2.296 54.002 56.287 0.017 0.000 0.842 115 K CB 2.334 34.843 32.500 0.015 0.000 1.359 115 K HN -0.054 nan 8.250 nan 0.000 0.441 116 P HA 0.185 nan 4.420 nan 0.000 0.274 116 P C -0.951 176.346 177.300 -0.006 0.000 1.231 116 P CA -0.232 62.869 63.100 0.003 0.000 0.790 116 P CB 0.702 32.401 31.700 -0.001 0.000 0.951 117 L N 2.160 123.371 121.223 -0.020 0.000 2.349 117 L HA 0.546 4.884 4.340 -0.003 0.000 0.278 117 L C 0.611 177.445 176.870 -0.060 0.000 0.996 117 L CA -0.511 54.307 54.840 -0.037 0.000 0.825 117 L CB 1.966 43.996 42.059 -0.047 0.000 1.243 117 L HN 0.349 nan 8.230 nan 0.000 0.412 118 R N 1.423 121.888 120.500 -0.058 0.000 2.621 118 R HA 0.668 5.006 4.340 -0.003 0.000 0.292 118 R C -0.110 176.140 176.300 -0.083 0.000 0.969 118 R CA -0.502 55.554 56.100 -0.074 0.000 0.887 118 R CB 2.084 32.351 30.300 -0.055 0.000 1.180 118 R HN 0.728 nan 8.270 nan 0.000 0.450 119 G N 2.994 111.726 108.800 -0.112 0.000 2.588 119 G HA2 0.388 4.347 3.960 -0.003 0.000 0.281 119 G HA3 0.388 4.347 3.960 -0.003 0.000 0.281 119 G C -2.230 172.613 174.900 -0.095 0.000 1.236 119 G CA -0.910 44.120 45.100 -0.116 0.000 0.969 119 G HN 0.468 nan 8.290 nan 0.000 0.504 120 P HA 0.193 nan 4.420 nan 0.000 0.293 120 P C -0.393 176.868 177.300 -0.066 0.000 1.304 120 P CA -0.494 62.551 63.100 -0.092 0.000 0.767 120 P CB 0.606 32.256 31.700 -0.084 0.000 1.247 121 N N -4.470 114.197 118.700 -0.056 0.000 2.782 121 N HA -0.149 4.590 4.740 -0.003 0.000 0.251 121 N C -0.003 175.494 175.510 -0.022 0.000 1.101 121 N CA 0.409 53.441 53.050 -0.030 0.000 0.764 121 N CB -2.560 35.915 38.487 -0.019 0.000 1.122 121 N HN 0.483 nan 8.380 nan 0.000 0.561 122 C N 2.048 121.321 119.300 -0.044 0.000 2.648 122 C HA 0.429 4.887 4.460 -0.003 0.000 0.419 122 C C 1.472 176.442 174.990 -0.033 0.000 1.352 122 C CA 0.654 59.648 59.018 -0.040 0.000 1.816 122 C CB -0.604 27.093 27.740 -0.070 0.000 2.598 122 C HN 0.522 nan 8.230 nan 0.000 0.598 123 T N 3.637 118.180 114.554 -0.018 0.000 2.940 123 T HA 0.368 4.716 4.350 -0.003 0.000 0.288 123 T C 0.809 175.408 174.700 -0.169 0.000 1.045 123 T CA -0.757 61.307 62.100 -0.059 0.000 1.018 123 T CB 1.075 69.987 68.868 0.074 0.000 1.151 123 T HN 0.638 nan 8.240 nan 0.000 0.529 124 L N 0.315 121.301 121.223 -0.395 0.000 2.089 124 L HA -0.004 4.334 4.340 -0.003 0.000 0.213 124 L C 1.933 178.560 176.870 -0.405 0.000 1.079 124 L CA 2.017 56.551 54.840 -0.509 0.000 0.758 124 L CB -1.176 40.389 42.059 -0.824 0.000 0.891 124 L HN 0.770 nan 8.230 nan 0.000 0.433 125 F N -0.449 119.476 119.950 -0.040 0.000 2.186 125 F HA -0.136 4.390 4.527 -0.002 0.000 0.299 125 F C 2.341 178.168 175.800 0.045 0.000 1.090 125 F CA 1.090 59.076 58.000 -0.023 0.000 1.307 125 F CB -1.135 37.830 39.000 -0.059 0.000 1.019 125 F HN 0.126 nan 8.300 nan 0.000 0.489 126 D N 0.536 121.029 120.400 0.154 0.000 2.117 126 D HA -0.132 4.506 4.640 -0.003 0.000 0.197 126 D C 2.564 178.908 176.300 0.073 0.000 0.987 126 D CA 1.295 55.351 54.000 0.094 0.000 0.829 126 D CB -0.563 40.264 40.800 0.044 0.000 0.961 126 D HN 0.140 nan 8.370 nan 0.000 0.460 127 V N 0.607 120.547 119.914 0.043 0.000 2.295 127 V HA -0.271 3.847 4.120 -0.003 0.000 0.246 127 V C 2.179 178.326 176.094 0.089 0.000 1.049 127 V CA 1.401 63.709 62.300 0.013 0.000 1.024 127 V CB -0.723 31.045 31.823 -0.092 0.000 0.648 127 V HN 0.130 nan 8.190 nan 0.000 0.447 128 Y N 1.114 121.419 120.300 0.008 0.000 2.165 128 Y HA -0.191 4.357 4.550 -0.003 0.000 0.286 128 Y C 2.599 178.534 175.900 0.058 0.000 1.155 128 Y CA 1.766 59.905 58.100 0.064 0.000 1.164 128 Y CB -0.526 37.979 38.460 0.075 0.000 0.978 128 Y HN 0.307 nan 8.280 nan 0.000 0.513 129 N N -0.564 118.257 118.700 0.202 0.000 2.244 129 N HA -0.112 4.626 4.740 -0.003 0.000 0.183 129 N C 1.785 177.334 175.510 0.065 0.000 1.016 129 N CA 1.320 54.441 53.050 0.118 0.000 0.866 129 N CB -0.422 38.126 38.487 0.102 0.000 0.980 129 N HN 0.362 nan 8.380 nan 0.000 0.430 130 A N -0.310 122.544 122.820 0.058 0.000 2.147 130 A HA 0.119 4.438 4.320 -0.003 0.000 0.211 130 A C 0.819 178.422 177.584 0.033 0.000 1.160 130 A CA 0.250 52.308 52.037 0.036 0.000 0.781 130 A CB -0.107 18.910 19.000 0.028 0.000 0.842 130 A HN 0.090 nan 8.150 nan 0.000 0.475 131 T N 0.865 115.439 114.554 0.034 0.000 2.761 131 T HA 0.179 4.528 4.350 -0.003 0.000 0.296 131 T C 0.544 175.218 174.700 -0.042 0.000 0.934 131 T CA -0.078 62.045 62.100 0.039 0.000 1.091 131 T CB 1.262 70.185 68.868 0.091 0.000 0.896 131 T HN 0.258 nan 8.240 nan 0.000 0.515 132 D N 1.909 122.286 120.400 -0.037 0.000 2.110 132 D HA 0.036 4.675 4.640 -0.003 0.000 0.202 132 D C -0.328 175.693 176.300 -0.465 0.000 0.975 132 D CA 1.313 55.216 54.000 -0.162 0.000 0.839 132 D CB 0.300 41.128 40.800 0.047 0.000 0.996 132 D HN 0.581 nan 8.370 nan 0.000 0.464 133 Y N -1.414 118.870 120.300 -0.026 0.000 2.562 133 Y HA 0.436 4.985 4.550 -0.002 0.000 0.345 133 Y C -0.532 175.285 175.900 -0.137 0.000 1.045 133 Y CA -1.089 56.970 58.100 -0.069 0.000 1.028 133 Y CB 2.080 40.505 38.460 -0.058 0.000 1.297 133 Y HN -0.414 nan 8.280 nan 0.000 0.463 134 V N 4.234 124.114 119.914 -0.056 0.000 2.483 134 V HA 0.557 4.676 4.120 -0.003 0.000 0.295 134 V C -0.620 175.378 176.094 -0.159 0.000 1.035 134 V CA -0.776 61.351 62.300 -0.289 0.000 0.896 134 V CB 1.833 33.370 31.823 -0.477 0.000 0.986 134 V HN 0.659 nan 8.190 nan 0.000 0.447 135 I N 5.364 125.818 120.570 -0.194 0.000 2.722 135 I HA 0.532 4.701 4.170 -0.003 0.000 0.295 135 I C -2.687 173.304 176.117 -0.210 0.000 1.161 135 I CA -2.393 58.811 61.300 -0.160 0.000 1.032 135 I CB 3.334 41.272 38.000 -0.104 0.000 1.244 135 I HN 0.466 nan 8.210 nan 0.000 0.421 136 P HA 0.200 nan 4.420 nan 0.000 0.266 136 P C -1.514 175.632 177.300 -0.256 0.000 1.193 136 P CA -0.035 62.742 63.100 -0.538 0.000 0.770 136 P CB 0.595 31.575 31.700 -1.199 0.000 0.836 137 A N 3.090 125.844 122.820 -0.109 0.000 2.459 137 A HA 0.578 4.897 4.320 -0.003 0.000 0.296 137 A C -1.150 176.451 177.584 0.027 0.000 1.039 137 A CA -0.637 51.390 52.037 -0.016 0.000 0.698 137 A CB 0.852 19.861 19.000 0.015 0.000 1.261 137 A HN 0.390 nan 8.150 nan 0.000 0.405 138 L N 1.410 122.634 121.223 0.002 0.000 2.334 138 L HA 0.539 4.878 4.340 -0.003 0.000 0.277 138 L C 0.462 177.281 176.870 -0.086 0.000 1.075 138 L CA -0.391 54.424 54.840 -0.042 0.000 0.804 138 L CB 1.509 43.531 42.059 -0.061 0.000 1.174 138 L HN 0.852 nan 8.230 nan 0.000 0.438 139 E N 2.679 122.813 120.200 -0.110 0.000 2.166 139 E HA 0.389 4.737 4.350 -0.003 0.000 0.275 139 E C -1.407 175.093 176.600 -0.167 0.000 0.941 139 E CA -0.748 55.575 56.400 -0.128 0.000 0.784 139 E CB 2.121 31.764 29.700 -0.096 0.000 1.115 139 E HN 0.452 nan 8.360 nan 0.000 0.399 140 L N 7.209 128.321 121.223 -0.186 0.000 2.265 140 L HA 0.455 4.794 4.340 -0.003 0.000 0.289 140 L C -0.532 176.215 176.870 -0.204 0.000 1.033 140 L CA -0.494 54.200 54.840 -0.244 0.000 0.814 140 L CB 0.423 42.280 42.059 -0.336 0.000 1.203 140 L HN 0.537 nan 8.230 nan 0.000 0.423 141 I N 1.128 121.592 120.570 -0.177 0.000 2.707 141 I HA 0.717 4.886 4.170 -0.003 0.000 0.309 141 I C -0.978 175.084 176.117 -0.092 0.000 1.001 141 I CA -0.561 60.675 61.300 -0.107 0.000 1.129 141 I CB 1.940 39.895 38.000 -0.075 0.000 1.308 141 I HN 0.427 nan 8.210 nan 0.000 0.466 142 D N 2.107 122.497 120.400 -0.017 0.000 2.626 142 D HA 0.781 5.420 4.640 -0.003 0.000 0.278 142 D C -1.795 174.538 176.300 0.054 0.000 1.211 142 D CA -0.454 53.565 54.000 0.032 0.000 0.903 142 D CB 2.568 43.443 40.800 0.124 0.000 1.408 142 D HN 0.947 nan 8.370 nan 0.000 0.454 143 A N 1.049 123.906 122.820 0.061 0.000 2.375 143 A HA 0.585 4.904 4.320 -0.003 0.000 0.295 143 A C -0.123 177.483 177.584 0.037 0.000 1.066 143 A CA -0.449 51.616 52.037 0.047 0.000 0.722 143 A CB 1.451 20.465 19.000 0.022 0.000 1.206 143 A HN 0.383 nan 8.150 nan 0.000 0.435 144 R N 0.298 120.821 120.500 0.038 0.000 2.300 144 R HA 0.211 4.549 4.340 -0.003 0.000 0.199 144 R C -0.242 176.002 176.300 -0.094 0.000 0.920 144 R CA 0.597 56.689 56.100 -0.014 0.000 1.046 144 R CB -0.052 30.250 30.300 0.003 0.000 0.984 144 R HN 0.682 nan 8.270 nan 0.000 0.493 145 C N 0.223 119.482 119.300 -0.069 0.000 2.376 145 C HA 0.371 4.829 4.460 -0.003 0.000 0.335 145 C C 0.040 174.987 174.990 -0.072 0.000 1.229 145 C CA -1.213 57.755 59.018 -0.083 0.000 1.867 145 C CB 0.632 28.370 27.740 -0.004 0.000 2.319 145 C HN 0.495 nan 8.230 nan 0.000 0.515 146 H N 1.626 120.707 119.070 0.018 0.000 3.064 146 H HA -0.037 4.517 4.556 -0.003 0.000 0.329 146 H C 1.197 176.536 175.328 0.018 0.000 1.020 146 H CA 0.725 56.782 56.048 0.016 0.000 1.402 146 H CB 0.588 30.357 29.762 0.012 0.000 1.379 146 H HN 0.636 nan 8.280 nan 0.000 0.594 147 N N 2.183 120.968 118.700 0.141 0.000 2.250 147 N HA -0.055 4.683 4.740 -0.003 0.000 0.181 147 N C -0.411 175.143 175.510 0.074 0.000 1.017 147 N CA 0.782 53.882 53.050 0.083 0.000 0.866 147 N CB 0.442 38.962 38.487 0.054 0.000 0.985 147 N HN 0.385 nan 8.380 nan 0.000 0.429 148 I N 1.433 122.047 120.570 0.074 0.000 2.382 148 I HA 0.165 4.333 4.170 -0.003 0.000 0.286 148 I C -0.566 175.550 176.117 -0.002 0.000 1.002 148 I CA -1.073 60.246 61.300 0.031 0.000 1.135 148 I CB 0.720 38.727 38.000 0.013 0.000 1.288 148 I HN 0.024 nan 8.210 nan 0.000 0.448 149 D N 9.173 129.570 120.400 -0.004 0.000 2.434 149 D HA 0.098 4.736 4.640 -0.003 0.000 0.252 149 D C -1.520 174.718 176.300 -0.103 0.000 1.185 149 D CA -1.030 52.944 54.000 -0.042 0.000 0.886 149 D CB 1.352 42.148 40.800 -0.007 0.000 1.148 149 D HN 0.229 nan 8.370 nan 0.000 0.483 150 P HA -0.190 nan 4.420 nan 0.000 0.216 150 P C 0.968 178.211 177.300 -0.096 0.000 1.154 150 P CA 1.120 64.112 63.100 -0.180 0.000 0.865 150 P CB 0.224 31.776 31.700 -0.247 0.000 0.789 151 E N -1.120 119.035 120.200 -0.074 0.000 2.042 151 E HA -0.092 4.256 4.350 -0.003 0.000 0.189 151 E C 1.432 178.011 176.600 -0.034 0.000 0.974 151 E CA 1.809 58.181 56.400 -0.047 0.000 0.806 151 E CB -0.082 29.595 29.700 -0.038 0.000 0.769 151 E HN 0.246 nan 8.360 nan 0.000 0.451 152 T N -3.155 111.382 114.554 -0.029 0.000 3.010 152 T HA 0.134 4.482 4.350 -0.003 0.000 0.257 152 T C 0.570 175.263 174.700 -0.013 0.000 1.020 152 T CA 0.257 62.347 62.100 -0.017 0.000 0.938 152 T CB 0.476 69.339 68.868 -0.009 0.000 1.049 152 T HN 0.049 nan 8.240 nan 0.000 0.522 153 Q N 0.232 120.021 119.800 -0.019 0.000 2.348 153 Q HA -0.160 4.179 4.340 -0.003 0.000 0.221 153 Q C -0.005 175.996 176.000 0.002 0.000 0.735 153 Q CA 0.839 56.635 55.803 -0.012 0.000 1.351 153 Q CB -1.765 26.966 28.738 -0.011 0.000 1.640 153 Q HN 0.669 nan 8.270 nan 0.000 0.667 154 R N 1.319 121.823 120.500 0.008 0.000 2.543 154 R HA 0.269 4.608 4.340 -0.003 0.000 0.277 154 R C -2.032 174.286 176.300 0.031 0.000 1.074 154 R CA -1.178 54.934 56.100 0.020 0.000 1.076 154 R CB 0.221 30.535 30.300 0.024 0.000 0.993 154 R HN 0.074 nan 8.270 nan 0.000 0.459 155 P HA 0.122 nan 4.420 nan 0.000 0.276 155 P C -0.742 176.592 177.300 0.057 0.000 1.244 155 P CA -0.519 62.606 63.100 0.041 0.000 0.801 155 P CB 0.725 32.444 31.700 0.032 0.000 1.006 156 R N 1.105 121.641 120.500 0.059 0.000 2.679 156 R HA 0.124 4.462 4.340 -0.003 0.000 0.268 156 R C 0.405 176.743 176.300 0.063 0.000 1.044 156 R CA 0.460 56.600 56.100 0.067 0.000 1.105 156 R CB 0.285 30.618 30.300 0.054 0.000 0.989 156 R HN 0.436 nan 8.270 nan 0.000 0.447 157 K N 1.362 121.816 120.400 0.090 0.000 2.313 157 K HA 0.159 4.477 4.320 -0.003 0.000 0.235 157 K C 0.561 177.158 176.600 -0.004 0.000 1.035 157 K CA -0.830 55.502 56.287 0.077 0.000 0.868 157 K CB 1.665 34.302 32.500 0.227 0.000 1.232 157 K HN 0.278 nan 8.250 nan 0.000 0.459 158 V N 1.127 120.941 119.914 -0.166 0.000 2.469 158 V HA -0.220 3.898 4.120 -0.003 0.000 0.251 158 V C 1.454 177.394 176.094 -0.257 0.000 1.064 158 V CA 1.883 64.027 62.300 -0.260 0.000 1.066 158 V CB -0.497 31.109 31.823 -0.362 0.000 0.667 158 V HN 0.670 nan 8.190 nan 0.000 0.461 159 F N 0.633 120.563 119.950 -0.034 0.000 2.171 159 F HA -0.139 4.386 4.527 -0.003 0.000 0.300 159 F C 2.330 178.095 175.800 -0.060 0.000 1.090 159 F CA 1.769 59.736 58.000 -0.055 0.000 1.293 159 F CB -0.796 38.201 39.000 -0.006 0.000 1.013 159 F HN 0.258 nan 8.300 nan 0.000 0.486 160 D N -0.268 120.229 120.400 0.161 0.000 2.097 160 D HA -0.118 4.520 4.640 -0.003 0.000 0.197 160 D C 2.261 178.577 176.300 0.027 0.000 0.984 160 D CA 1.982 56.034 54.000 0.087 0.000 0.826 160 D CB -0.847 40.007 40.800 0.089 0.000 0.973 160 D HN 0.217 nan 8.370 nan 0.000 0.460 161 T N 1.709 116.262 114.554 -0.002 0.000 2.684 161 T HA -0.109 4.239 4.350 -0.003 0.000 0.267 161 T C 2.296 176.962 174.700 -0.057 0.000 1.036 161 T CA 0.721 62.808 62.100 -0.022 0.000 1.148 161 T CB -0.256 68.588 68.868 -0.039 0.000 0.863 161 T HN 0.142 nan 8.240 nan 0.000 0.436 162 I N 1.025 121.510 120.570 -0.142 0.000 2.202 162 I HA -0.163 4.005 4.170 -0.003 0.000 0.242 162 I C 2.734 178.719 176.117 -0.220 0.000 1.091 162 I CA 0.913 62.033 61.300 -0.300 0.000 1.368 162 I CB -0.405 37.238 38.000 -0.594 0.000 1.058 162 I HN 0.172 nan 8.210 nan 0.000 0.410 163 S N 0.011 115.640 115.700 -0.118 0.000 2.374 163 S HA -0.240 4.228 4.470 -0.003 0.000 0.227 163 S C 1.344 175.993 174.600 0.081 0.000 1.037 163 S CA 1.431 59.610 58.200 -0.034 0.000 1.024 163 S CB -0.386 62.806 63.200 -0.014 0.000 0.861 163 S HN 0.406 nan 8.310 nan 0.000 0.456 164 D N 1.763 122.221 120.400 0.096 0.000 2.826 164 D HA 0.033 4.671 4.640 -0.003 0.000 0.247 164 D C 0.229 176.736 176.300 0.346 0.000 1.238 164 D CA -0.074 54.075 54.000 0.250 0.000 0.894 164 D CB -1.399 39.482 40.800 0.136 0.000 1.100 164 D HN 0.125 nan 8.370 nan 0.000 0.453 165 N N 1.064 119.938 118.700 0.291 0.000 2.707 165 N HA -0.328 4.410 4.740 -0.003 0.000 0.253 165 N C 0.192 175.729 175.510 0.044 0.000 0.998 165 N CA 0.981 54.092 53.050 0.102 0.000 0.751 165 N CB -1.382 37.051 38.487 -0.090 0.000 0.920 165 N HN 0.359 nan 8.380 nan 0.000 0.539 166 A N -1.028 121.802 122.820 0.016 0.000 2.799 166 A HA 0.104 4.422 4.320 -0.003 0.000 0.287 166 A C 1.578 179.175 177.584 0.020 0.000 1.484 166 A CA 1.944 53.983 52.037 0.003 0.000 0.813 166 A CB -2.127 16.891 19.000 0.029 0.000 1.009 166 A HN 2.317 nan 8.150 nan 0.000 0.545 167 A N -2.863 119.982 122.820 0.042 0.000 3.021 167 A HA -0.215 4.103 4.320 -0.003 0.000 0.257 167 A C 0.262 177.861 177.584 0.025 0.000 1.277 167 A CA 1.183 53.244 52.037 0.040 0.000 1.012 167 A CB -2.498 16.509 19.000 0.011 0.000 1.147 167 A HN 1.739 nan 8.150 nan 0.000 0.861 168 N N -0.602 118.105 118.700 0.010 0.000 2.441 168 N HA 0.550 5.288 4.740 -0.003 0.000 0.251 168 N C 0.969 176.477 175.510 -0.005 0.000 1.242 168 N CA 0.961 53.995 53.050 -0.027 0.000 0.898 168 N CB 1.116 39.565 38.487 -0.064 0.000 1.100 168 N HN 1.086 nan 8.380 nan 0.000 0.443 169 A N 0.075 122.892 122.820 -0.006 0.000 1.519 169 A HA 0.483 4.802 4.320 -0.003 0.000 0.210 169 A C 0.470 178.136 177.584 0.136 0.000 1.889 169 A CA 0.614 52.719 52.037 0.114 0.000 1.478 169 A CB -0.134 18.937 19.000 0.118 0.000 1.432 169 A HN 0.679 nan 8.150 nan 0.000 0.340 170 G N -0.916 107.877 108.800 -0.011 0.000 2.690 170 G HA2 0.581 4.540 3.960 -0.003 0.000 0.293 170 G HA3 0.581 4.540 3.960 -0.003 0.000 0.293 170 G C -1.783 173.032 174.900 -0.142 0.000 1.399 170 G CA -0.218 44.908 45.100 0.043 0.000 0.890 170 G HN 0.789 nan 8.290 nan 0.000 0.485 171 V N 0.772 120.558 119.914 -0.213 0.000 2.808 171 V HA 0.564 4.682 4.120 -0.003 0.000 0.308 171 V C -0.714 175.304 176.094 -0.128 0.000 1.099 171 V CA -0.567 61.534 62.300 -0.331 0.000 0.920 171 V CB 1.941 33.258 31.823 -0.843 0.000 1.014 171 V HN 0.691 nan 8.190 nan 0.000 0.425 172 I N 5.130 125.669 120.570 -0.051 0.000 2.468 172 I HA 0.439 4.607 4.170 -0.003 0.000 0.284 172 I C -0.648 175.489 176.117 0.034 0.000 1.038 172 I CA -0.328 60.991 61.300 0.032 0.000 1.083 172 I CB 1.599 39.606 38.000 0.012 0.000 1.223 172 I HN 0.329 nan 8.210 nan 0.000 0.443 173 L N 5.550 126.820 121.223 0.078 0.000 2.375 173 L HA 0.890 5.228 4.340 -0.003 0.000 0.271 173 L C 0.663 177.543 176.870 0.017 0.000 1.107 173 L CA -0.294 54.574 54.840 0.046 0.000 0.806 173 L CB 1.368 43.475 42.059 0.079 0.000 1.146 173 L HN 0.771 nan 8.230 nan 0.000 0.447 174 G N -0.103 108.672 108.800 -0.040 0.000 2.495 174 G HA2 0.571 4.529 3.960 -0.003 0.000 0.294 174 G HA3 0.571 4.529 3.960 -0.003 0.000 0.294 174 G C -0.512 174.323 174.900 -0.108 0.000 1.397 174 G CA 0.126 45.197 45.100 -0.047 0.000 0.790 174 G HN 1.001 nan 8.290 nan 0.000 0.486 175 G N -0.502 108.251 108.800 -0.079 0.000 2.499 175 G HA2 0.045 4.004 3.960 -0.003 0.000 0.232 175 G HA3 0.045 4.004 3.960 -0.003 0.000 0.232 175 G C 0.124 174.976 174.900 -0.080 0.000 1.251 175 G CA 0.420 45.466 45.100 -0.090 0.000 0.917 175 G HN 1.111 nan 8.290 nan 0.000 0.580 176 R N 1.843 122.292 120.500 -0.086 0.000 2.265 176 R HA 0.531 4.869 4.340 -0.003 0.000 0.328 176 R C -2.316 173.944 176.300 -0.067 0.000 0.969 176 R CA -1.715 54.350 56.100 -0.057 0.000 0.832 176 R CB 1.566 31.852 30.300 -0.023 0.000 1.139 176 R HN 0.443 nan 8.270 nan 0.000 0.457 177 P HA 0.175 nan 4.420 nan 0.000 0.281 177 P C -0.645 176.704 177.300 0.081 0.000 1.252 177 P CA -0.154 62.916 63.100 -0.051 0.000 0.778 177 P CB 0.895 32.453 31.700 -0.236 0.000 0.895 178 I N -0.829 119.837 120.570 0.161 0.000 2.828 178 I HA 0.559 4.727 4.170 -0.003 0.000 0.302 178 I C -0.365 175.831 176.117 0.131 0.000 1.101 178 I CA -1.586 59.812 61.300 0.163 0.000 1.031 178 I CB 2.193 40.224 38.000 0.052 0.000 1.231 178 I HN -0.098 nan 8.210 nan 0.000 0.427 179 K N 4.198 124.605 120.400 0.013 0.000 2.382 179 K HA 0.219 4.537 4.320 -0.003 0.000 0.275 179 K C -1.742 174.812 176.600 -0.078 0.000 1.009 179 K CA -1.835 54.362 56.287 -0.150 0.000 0.970 179 K CB 0.641 33.061 32.500 -0.133 0.000 0.934 179 K HN 0.451 nan 8.250 nan 0.000 0.479 180 P HA -0.151 nan 4.420 nan 0.000 0.219 180 P C 0.098 177.432 177.300 0.057 0.000 1.146 180 P CA 1.259 64.272 63.100 -0.146 0.000 0.808 180 P CB 0.330 31.783 31.700 -0.411 0.000 0.779 181 D N -0.400 120.072 120.400 0.120 0.000 2.355 181 D HA -0.081 4.557 4.640 -0.003 0.000 0.218 181 D C 1.852 178.227 176.300 0.124 0.000 1.004 181 D CA 0.472 54.588 54.000 0.193 0.000 0.880 181 D CB -0.110 40.786 40.800 0.159 0.000 0.911 181 D HN 0.230 nan 8.370 nan 0.000 0.528 182 E N 0.646 120.895 120.200 0.081 0.000 2.110 182 E HA -0.120 4.229 4.350 -0.003 0.000 0.193 182 E C 0.394 177.040 176.600 0.076 0.000 0.988 182 E CA 0.962 57.401 56.400 0.066 0.000 0.804 182 E CB 0.112 29.843 29.700 0.051 0.000 0.745 182 E HN 0.309 nan 8.360 nan 0.000 0.458 183 L N -3.320 117.958 121.223 0.092 0.000 2.765 183 L HA 0.505 4.844 4.340 -0.003 0.000 0.263 183 L C -0.992 175.957 176.870 0.132 0.000 1.068 183 L CA -1.252 53.647 54.840 0.098 0.000 0.903 183 L CB 0.621 42.728 42.059 0.080 0.000 1.512 183 L HN -0.349 nan 8.230 nan 0.000 0.404 184 D N 0.584 121.070 120.400 0.143 0.000 2.344 184 D HA 0.275 4.914 4.640 -0.003 0.000 0.253 184 D C 0.986 177.358 176.300 0.119 0.000 1.255 184 D CA 0.193 54.296 54.000 0.172 0.000 0.894 184 D CB 0.755 41.688 40.800 0.221 0.000 1.067 184 D HN 0.673 nan 8.370 nan 0.000 0.492 185 L N 3.551 124.819 121.223 0.075 0.000 2.187 185 L HA -0.149 4.189 4.340 -0.003 0.000 0.213 185 L C 2.333 179.089 176.870 -0.190 0.000 1.100 185 L CA 0.783 55.597 54.840 -0.044 0.000 0.765 185 L CB -0.243 41.804 42.059 -0.020 0.000 0.904 185 L HN 0.341 nan 8.230 nan 0.000 0.437 186 R N -0.842 119.498 120.500 -0.267 0.000 2.152 186 R HA -0.176 4.163 4.340 -0.003 0.000 0.232 186 R C 1.444 177.459 176.300 -0.475 0.000 1.117 186 R CA 1.632 57.476 56.100 -0.426 0.000 0.981 186 R CB -0.212 29.847 30.300 -0.403 0.000 0.870 186 R HN 0.402 nan 8.270 nan 0.000 0.451 187 W N 0.346 121.568 121.300 -0.129 0.000 3.239 187 W HA 0.311 4.969 4.660 -0.003 0.000 0.348 187 W C -0.202 176.260 176.519 -0.096 0.000 1.183 187 W CA -0.793 56.491 57.345 -0.101 0.000 1.819 187 W CB 0.398 29.828 29.460 -0.050 0.000 1.091 187 W HN -0.127 nan 8.180 nan 0.000 0.629 188 I N 2.473 123.062 120.570 0.031 0.000 2.683 188 I HA -0.061 4.107 4.170 -0.003 0.000 0.286 188 I C 0.970 177.060 176.117 -0.045 0.000 1.175 188 I CA 0.803 62.124 61.300 0.034 0.000 1.429 188 I CB 0.260 38.276 38.000 0.026 0.000 1.371 188 I HN -0.125 nan 8.210 nan 0.000 0.569 189 S N 5.134 120.901 115.700 0.111 0.000 2.632 189 S HA 0.953 5.421 4.470 -0.003 0.000 0.289 189 S C -0.778 173.926 174.600 0.173 0.000 1.115 189 S CA -0.773 57.501 58.200 0.123 0.000 0.889 189 S CB 2.415 65.695 63.200 0.132 0.000 1.116 189 S HN 0.811 nan 8.310 nan 0.000 0.486 190 A N 0.970 123.870 122.820 0.134 0.000 2.549 190 A HA 0.750 5.068 4.320 -0.003 0.000 0.297 190 A C -1.558 175.987 177.584 -0.065 0.000 1.061 190 A CA -0.879 51.107 52.037 -0.085 0.000 0.690 190 A CB 1.121 19.833 19.000 -0.481 0.000 1.287 190 A HN 0.878 nan 8.150 nan 0.000 0.402 191 L N 2.167 123.349 121.223 -0.069 0.000 2.325 191 L HA 0.573 4.911 4.340 -0.003 0.000 0.281 191 L C -0.086 176.731 176.870 -0.088 0.000 1.004 191 L CA -0.208 54.575 54.840 -0.095 0.000 0.823 191 L CB 1.760 43.786 42.059 -0.054 0.000 1.236 191 L HN 0.840 nan 8.230 nan 0.000 0.415 192 M N 3.921 123.436 119.600 -0.141 0.000 2.080 192 M HA 0.406 4.885 4.480 -0.003 0.000 0.350 192 M C -1.595 174.663 176.300 -0.069 0.000 1.173 192 M CA -0.309 54.979 55.300 -0.020 0.000 1.052 192 M CB 0.645 33.246 32.600 0.002 0.000 1.577 192 M HN 0.407 nan 8.290 nan 0.000 0.455 193 Y N 3.923 124.274 120.300 0.084 0.000 2.323 193 Y HA 0.487 5.036 4.550 -0.003 0.000 0.331 193 Y C 0.002 175.873 175.900 -0.048 0.000 1.092 193 Y CA -0.546 57.574 58.100 0.034 0.000 1.150 193 Y CB 1.132 39.629 38.460 0.062 0.000 1.200 193 Y HN 0.580 nan 8.280 nan 0.000 0.472 194 R N 3.122 123.593 120.500 -0.049 0.000 2.439 194 R HA 0.281 4.619 4.340 -0.003 0.000 0.310 194 R C -0.634 175.539 176.300 -0.212 0.000 0.955 194 R CA -0.460 55.401 56.100 -0.397 0.000 0.853 194 R CB 0.438 30.397 30.300 -0.568 0.000 1.171 194 R HN 0.898 nan 8.270 nan 0.000 0.449 195 N N 2.975 121.553 118.700 -0.203 0.000 2.721 195 N HA -0.209 4.529 4.740 -0.003 0.000 0.249 195 N C 0.529 176.020 175.510 -0.032 0.000 1.072 195 N CA 1.622 54.610 53.050 -0.102 0.000 0.710 195 N CB -1.120 37.301 38.487 -0.109 0.000 0.993 195 N HN 1.096 nan 8.380 nan 0.000 0.547 196 G N -2.579 106.234 108.800 0.021 0.000 2.179 196 G HA2 -0.263 3.696 3.960 -0.003 0.000 0.260 196 G HA3 -0.263 3.696 3.960 -0.003 0.000 0.260 196 G C 0.055 175.077 174.900 0.203 0.000 0.977 196 G CA 0.742 45.884 45.100 0.069 0.000 0.641 196 G HN 1.330 nan 8.290 nan 0.000 0.533 197 V N -1.364 118.640 119.914 0.150 0.000 2.555 197 V HA 0.790 4.908 4.120 -0.003 0.000 0.302 197 V C 0.689 176.761 176.094 -0.037 0.000 1.038 197 V CA -1.743 60.602 62.300 0.076 0.000 0.887 197 V CB 1.804 33.628 31.823 0.001 0.000 0.991 197 V HN 0.308 nan 8.190 nan 0.000 0.434 198 I N 4.203 124.649 120.570 -0.207 0.000 2.581 198 I HA 0.169 4.338 4.170 -0.003 0.000 0.285 198 I C 1.213 177.220 176.117 -0.184 0.000 1.129 198 I CA 0.278 61.347 61.300 -0.385 0.000 1.397 198 I CB 0.646 38.375 38.000 -0.453 0.000 1.399 198 I HN 0.771 nan 8.210 nan 0.000 0.537 199 E N 4.771 124.885 120.200 -0.144 0.000 2.251 199 E HA 0.142 4.490 4.350 -0.003 0.000 0.194 199 E C 0.097 176.654 176.600 -0.071 0.000 0.964 199 E CA 0.657 57.010 56.400 -0.079 0.000 0.868 199 E CB 0.611 30.288 29.700 -0.039 0.000 0.828 199 E HN 0.565 nan 8.360 nan 0.000 0.481 200 E N 0.327 120.474 120.200 -0.089 0.000 2.390 200 E HA 0.315 4.663 4.350 -0.003 0.000 0.277 200 E C -0.484 176.060 176.600 -0.094 0.000 0.939 200 E CA -0.346 56.009 56.400 -0.075 0.000 0.769 200 E CB 2.177 31.842 29.700 -0.058 0.000 1.251 200 E HN 0.053 nan 8.360 nan 0.000 0.450 201 T N -1.919 112.599 114.554 -0.060 0.000 2.901 201 T HA 0.918 5.267 4.350 -0.003 0.000 0.293 201 T C 0.079 174.792 174.700 0.022 0.000 1.084 201 T CA -0.638 61.440 62.100 -0.036 0.000 1.008 201 T CB 2.319 71.170 68.868 -0.029 0.000 1.170 201 T HN 0.571 nan 8.240 nan 0.000 0.509 202 G N -0.237 108.619 108.800 0.095 0.000 2.576 202 G HA2 0.571 4.529 3.960 -0.003 0.000 0.290 202 G HA3 0.571 4.529 3.960 -0.003 0.000 0.290 202 G C -1.966 173.083 174.900 0.248 0.000 1.442 202 G CA -0.643 44.576 45.100 0.198 0.000 0.792 202 G HN 0.968 nan 8.290 nan 0.000 0.491 203 V N 0.428 120.380 119.914 0.063 0.000 2.735 203 V HA 0.613 4.731 4.120 -0.003 0.000 0.310 203 V C 1.277 176.981 176.094 -0.651 0.000 1.061 203 V CA 0.121 62.266 62.300 -0.259 0.000 0.913 203 V CB 1.493 33.190 31.823 -0.210 0.000 1.005 203 V HN 1.413 nan 8.190 nan 0.000 0.428 204 A N 3.000 125.173 122.820 -1.078 0.000 1.978 204 A HA -0.050 4.268 4.320 -0.003 0.000 0.220 204 A C 2.168 179.443 177.584 -0.515 0.000 1.170 204 A CA 2.015 53.376 52.037 -1.126 0.000 0.636 204 A CB -0.450 18.052 19.000 -0.830 0.000 0.810 204 A HN 1.313 nan 8.150 nan 0.000 0.448 205 A N -0.439 122.083 122.820 -0.497 0.000 2.070 205 A HA 0.129 4.448 4.320 -0.003 0.000 0.220 205 A C 2.226 179.669 177.584 -0.235 0.000 1.159 205 A CA 1.573 53.382 52.037 -0.380 0.000 0.656 205 A CB -1.183 17.506 19.000 -0.519 0.000 0.800 205 A HN 0.775 nan 8.150 nan 0.000 0.453 206 G N -0.817 107.862 108.800 -0.203 0.000 2.535 206 G HA2 0.104 4.063 3.960 -0.003 0.000 0.218 206 G HA3 0.104 4.063 3.960 -0.003 0.000 0.218 206 G C 0.499 175.383 174.900 -0.027 0.000 1.122 206 G CA 0.861 45.911 45.100 -0.084 0.000 0.769 206 G HN 0.320 nan 8.290 nan 0.000 0.549 207 V N 1.909 121.812 119.914 -0.018 0.000 2.299 207 V HA 0.279 4.397 4.120 -0.003 0.000 0.255 207 V C 0.766 176.852 176.094 -0.014 0.000 1.100 207 V CA -0.375 61.940 62.300 0.025 0.000 0.938 207 V CB 0.109 32.001 31.823 0.116 0.000 1.139 207 V HN 0.419 nan 8.190 nan 0.000 0.490 208 L N 3.954 125.152 121.223 -0.042 0.000 4.001 208 L HA -0.365 3.973 4.340 -0.003 0.000 0.413 208 L C 1.114 177.964 176.870 -0.033 0.000 1.185 208 L CA 0.864 55.671 54.840 -0.056 0.000 0.963 208 L CB -2.308 39.706 42.059 -0.075 0.000 1.976 208 L HN 0.902 nan 8.230 nan 0.000 0.939 209 N N -2.982 115.691 118.700 -0.046 0.000 2.924 209 N HA -0.241 4.498 4.740 -0.003 0.000 0.210 209 N C 0.298 175.806 175.510 -0.004 0.000 0.902 209 N CA 1.606 54.629 53.050 -0.045 0.000 1.061 209 N CB -0.484 37.989 38.487 -0.023 0.000 0.985 209 N HN 0.663 nan 8.380 nan 0.000 0.600 210 H N -1.264 117.762 119.070 -0.075 0.000 3.154 210 H HA 0.147 4.701 4.556 -0.002 0.000 0.330 210 H C -2.540 172.789 175.328 0.000 0.000 1.033 210 H CA -1.326 54.698 56.048 -0.039 0.000 1.393 210 H CB 1.632 31.381 29.762 -0.021 0.000 1.951 210 H HN -0.210 nan 8.280 nan 0.000 0.466 211 P HA -0.046 nan 4.420 nan 0.000 0.228 211 P C 0.845 178.311 177.300 0.276 0.000 1.151 211 P CA 1.087 64.321 63.100 0.224 0.000 0.770 211 P CB 0.153 31.987 31.700 0.223 0.000 0.786 212 A N -0.601 122.431 122.820 0.354 0.000 2.178 212 A HA -0.009 4.309 4.320 -0.003 0.000 0.211 212 A C 2.059 179.518 177.584 -0.209 0.000 1.157 212 A CA 0.376 52.263 52.037 -0.250 0.000 0.780 212 A CB -0.851 18.113 19.000 -0.060 0.000 0.828 212 A HN 0.050 nan 8.150 nan 0.000 0.476 213 N N 1.024 119.697 118.700 -0.045 0.000 2.120 213 N HA -0.131 4.607 4.740 -0.003 0.000 0.188 213 N C 1.835 177.329 175.510 -0.027 0.000 1.024 213 N CA 1.562 54.571 53.050 -0.069 0.000 0.852 213 N CB -0.645 37.819 38.487 -0.038 0.000 1.003 213 N HN 0.463 nan 8.380 nan 0.000 0.424 214 G N 0.599 109.386 108.800 -0.022 0.000 2.432 214 G HA2 -0.167 3.792 3.960 -0.003 0.000 0.219 214 G HA3 -0.167 3.792 3.960 -0.003 0.000 0.219 214 G C 1.689 176.664 174.900 0.125 0.000 1.135 214 G CA 0.812 45.950 45.100 0.064 0.000 0.767 214 G HN 0.204 nan 8.290 nan 0.000 0.550 215 V N 1.482 121.356 119.914 -0.066 0.000 2.295 215 V HA -0.135 3.984 4.120 -0.003 0.000 0.246 215 V C 3.301 179.351 176.094 -0.073 0.000 1.049 215 V CA 2.014 64.245 62.300 -0.114 0.000 1.024 215 V CB -0.976 30.654 31.823 -0.322 0.000 0.648 215 V HN 0.463 nan 8.190 nan 0.000 0.447 216 A N -0.663 122.115 122.820 -0.070 0.000 1.877 216 A HA -0.284 4.035 4.320 -0.003 0.000 0.216 216 A C 1.974 179.552 177.584 -0.010 0.000 1.186 216 A CA 1.957 53.961 52.037 -0.056 0.000 0.620 216 A CB -1.005 17.953 19.000 -0.070 0.000 0.822 216 A HN 0.744 nan 8.150 nan 0.000 0.443 217 W N 0.494 121.722 121.300 -0.120 0.000 2.335 217 W HA -0.212 4.446 4.660 -0.003 0.000 0.311 217 W C 1.693 178.137 176.519 -0.126 0.000 1.213 217 W CA 2.000 59.287 57.345 -0.097 0.000 1.274 217 W CB -0.377 29.045 29.460 -0.063 0.000 1.148 217 W HN 0.298 nan 8.180 nan 0.000 0.498 218 L N 1.790 122.957 121.223 -0.093 0.000 2.017 218 L HA -0.047 4.291 4.340 -0.003 0.000 0.208 218 L C 2.515 179.071 176.870 -0.523 0.000 1.073 218 L CA 2.889 57.459 54.840 -0.450 0.000 0.745 218 L CB -1.568 40.384 42.059 -0.178 0.000 0.894 218 L HN 0.094 nan 8.230 nan 0.000 0.432 219 A N -0.311 122.315 122.820 -0.322 0.000 1.908 219 A HA -0.245 4.073 4.320 -0.003 0.000 0.218 219 A C 2.075 179.479 177.584 -0.301 0.000 1.181 219 A CA 2.005 53.875 52.037 -0.277 0.000 0.627 219 A CB -0.841 18.055 19.000 -0.173 0.000 0.818 219 A HN 0.637 nan 8.150 nan 0.000 0.445 220 N N -0.065 118.445 118.700 -0.316 0.000 2.188 220 N HA -0.098 4.640 4.740 -0.003 0.000 0.184 220 N C 1.511 176.774 175.510 -0.411 0.000 1.018 220 N CA 1.105 53.969 53.050 -0.310 0.000 0.858 220 N CB -0.246 38.091 38.487 -0.250 0.000 0.989 220 N HN 0.340 nan 8.380 nan 0.000 0.426 221 K N 0.929 120.951 120.400 -0.630 0.000 2.148 221 K HA 0.050 4.368 4.320 -0.003 0.000 0.204 221 K C 1.967 178.322 176.600 -0.408 0.000 1.050 221 K CA 0.456 56.363 56.287 -0.633 0.000 0.942 221 K CB -0.249 31.643 32.500 -1.015 0.000 0.724 221 K HN 0.272 nan 8.250 nan 0.000 0.446 222 L N 0.059 121.034 121.223 -0.413 0.000 2.446 222 L HA 0.041 4.379 4.340 -0.003 0.000 0.219 222 L C 2.351 179.146 176.870 -0.125 0.000 1.116 222 L CA 0.337 55.058 54.840 -0.198 0.000 0.844 222 L CB -0.403 41.457 42.059 -0.332 0.000 0.970 222 L HN 0.007 nan 8.230 nan 0.000 0.457 223 A N 1.305 123.996 122.820 -0.215 0.000 1.892 223 A HA -0.145 4.173 4.320 -0.003 0.000 0.218 223 A C -0.062 177.397 177.584 -0.209 0.000 1.188 223 A CA 1.696 53.624 52.037 -0.181 0.000 0.631 223 A CB -1.767 17.127 19.000 -0.176 0.000 0.822 223 A HN 0.276 nan 8.150 nan 0.000 0.447 224 P HA -0.123 nan 4.420 nan 0.000 0.221 224 P C 0.204 177.245 177.300 -0.432 0.000 1.145 224 P CA 0.936 63.775 63.100 -0.435 0.000 0.795 224 P CB -0.176 31.144 31.700 -0.633 0.000 0.775 225 Y N -1.541 118.708 120.300 -0.085 0.000 2.470 225 Y HA 0.174 4.722 4.550 -0.003 0.000 0.284 225 Y C 0.661 176.533 175.900 -0.046 0.000 1.188 225 Y CA -0.534 57.533 58.100 -0.055 0.000 1.269 225 Y CB -0.966 37.464 38.460 -0.051 0.000 1.094 225 Y HN -0.075 nan 8.280 nan 0.000 0.518 226 D N 0.139 120.554 120.400 0.025 0.000 2.772 226 D HA -0.164 4.474 4.640 -0.003 0.000 0.233 226 D C -1.083 175.229 176.300 0.021 0.000 1.143 226 D CA 0.398 54.403 54.000 0.009 0.000 0.700 226 D CB -1.034 39.775 40.800 0.015 0.000 1.076 226 D HN 0.073 nan 8.370 nan 0.000 0.430 227 V N 0.821 120.746 119.914 0.018 0.000 2.680 227 V HA 0.632 4.750 4.120 -0.003 0.000 0.309 227 V C 0.448 176.511 176.094 -0.052 0.000 1.052 227 V CA -0.540 61.762 62.300 0.002 0.000 0.908 227 V CB 1.957 33.793 31.823 0.022 0.000 1.001 227 V HN 0.308 nan 8.190 nan 0.000 0.431 228 Q N 3.499 123.271 119.800 -0.046 0.000 2.484 228 Q HA 0.725 5.064 4.340 -0.003 0.000 0.285 228 Q C -1.508 174.458 176.000 -0.056 0.000 1.097 228 Q CA -1.038 54.723 55.803 -0.071 0.000 0.802 228 Q CB 2.355 31.065 28.738 -0.048 0.000 1.444 228 Q HN 0.576 nan 8.270 nan 0.000 0.429 229 L N 2.361 123.540 121.223 -0.074 0.000 2.369 229 L HA 0.242 4.580 4.340 -0.003 0.000 0.279 229 L C 0.158 177.037 176.870 0.015 0.000 1.108 229 L CA -0.375 54.454 54.840 -0.019 0.000 0.852 229 L CB 0.262 42.295 42.059 -0.043 0.000 1.169 229 L HN 0.559 nan 8.230 nan 0.000 0.452 230 E N 2.370 122.598 120.200 0.047 0.000 2.319 230 E HA 0.366 4.714 4.350 -0.003 0.000 0.268 230 E C -0.027 176.591 176.600 0.031 0.000 1.050 230 E CA -0.560 55.859 56.400 0.031 0.000 0.878 230 E CB 1.497 31.215 29.700 0.031 0.000 1.066 230 E HN 0.615 nan 8.360 nan 0.000 0.406 231 A N 0.763 123.596 122.820 0.021 0.000 2.565 231 A HA 0.354 4.673 4.320 -0.003 0.000 0.237 231 A C 1.280 178.876 177.584 0.019 0.000 1.053 231 A CA 0.983 53.033 52.037 0.022 0.000 0.755 231 A CB -0.494 18.516 19.000 0.016 0.000 0.980 231 A HN 0.811 nan 8.150 nan 0.000 0.506 232 G N 1.039 109.854 108.800 0.025 0.000 2.217 232 G HA2 -0.227 3.732 3.960 -0.003 0.000 0.246 232 G HA3 -0.227 3.732 3.960 -0.003 0.000 0.246 232 G C 0.322 175.228 174.900 0.010 0.000 0.990 232 G CA 0.488 45.595 45.100 0.012 0.000 0.627 232 G HN 0.951 nan 8.290 nan 0.000 0.522 233 Q N -0.141 119.679 119.800 0.033 0.000 2.394 233 Q HA 0.561 4.899 4.340 -0.003 0.000 0.248 233 Q C 0.183 176.233 176.000 0.083 0.000 0.992 233 Q CA 0.157 55.991 55.803 0.051 0.000 0.888 233 Q CB 0.995 29.788 28.738 0.092 0.000 1.257 233 Q HN 0.499 nan 8.270 nan 0.000 0.462 234 I N 2.978 123.608 120.570 0.101 0.000 2.339 234 I HA 0.257 4.425 4.170 -0.003 0.000 0.290 234 I C -0.604 175.637 176.117 0.206 0.000 0.994 234 I CA -0.571 60.823 61.300 0.156 0.000 1.191 234 I CB 1.085 39.189 38.000 0.173 0.000 1.343 234 I HN 0.338 nan 8.210 nan 0.000 0.458 235 I N 7.322 128.032 120.570 0.233 0.000 2.355 235 I HA 0.294 4.462 4.170 -0.003 0.000 0.288 235 I C -0.342 175.945 176.117 0.283 0.000 0.999 235 I CA -0.752 60.696 61.300 0.245 0.000 1.163 235 I CB 1.195 39.314 38.000 0.198 0.000 1.316 235 I HN 0.338 nan 8.210 nan 0.000 0.454 236 L N 5.321 126.682 121.223 0.230 0.000 2.313 236 L HA 0.384 4.722 4.340 -0.003 0.000 0.282 236 L C 1.486 178.488 176.870 0.221 0.000 1.092 236 L CA 0.461 55.427 54.840 0.211 0.000 0.831 236 L CB 1.280 43.415 42.059 0.126 0.000 1.159 236 L HN 0.774 nan 8.230 nan 0.000 0.442 237 G N 1.841 110.808 108.800 0.279 0.000 2.712 237 G HA2 0.449 4.407 3.960 -0.003 0.000 0.212 237 G HA3 0.449 4.407 3.960 -0.003 0.000 0.212 237 G C 0.575 175.575 174.900 0.168 0.000 1.142 237 G CA 0.610 45.849 45.100 0.233 0.000 0.789 237 G HN 0.986 nan 8.290 nan 0.000 0.535 238 G N -1.394 107.502 108.800 0.159 0.000 2.335 238 G HA2 0.299 4.258 3.960 -0.003 0.000 0.592 238 G HA3 0.299 4.258 3.960 -0.003 0.000 0.592 238 G C -0.755 174.217 174.900 0.119 0.000 1.442 238 G CA -0.053 45.112 45.100 0.109 0.000 0.976 238 G HN 0.654 nan 8.290 nan 0.000 0.652 239 S N -0.753 114.976 115.700 0.048 0.000 2.525 239 S HA 0.657 5.126 4.470 -0.003 0.000 0.278 239 S C 1.098 175.727 174.600 0.049 0.000 1.234 239 S CA -0.106 58.072 58.200 -0.037 0.000 1.058 239 S CB 0.167 63.319 63.200 -0.081 0.000 0.983 239 S HN 1.232 nan 8.310 nan 0.000 0.495 240 F N 2.094 122.039 119.950 -0.008 0.000 2.732 240 F HA 0.331 4.857 4.527 -0.003 0.000 0.303 240 F C 0.894 176.668 175.800 -0.044 0.000 1.110 240 F CA -0.644 57.338 58.000 -0.031 0.000 1.355 240 F CB -0.660 38.319 39.000 -0.035 0.000 1.081 240 F HN 0.446 nan 8.300 nan 0.000 0.565 241 T N -1.965 112.544 114.554 -0.075 0.000 2.906 241 T HA 0.519 4.867 4.350 -0.003 0.000 0.295 241 T C -0.347 174.316 174.700 -0.062 0.000 1.075 241 T CA -1.124 60.936 62.100 -0.067 0.000 1.005 241 T CB 1.976 70.770 68.868 -0.123 0.000 1.136 241 T HN 0.148 nan 8.240 nan 0.000 0.498 242 R N 1.544 122.018 120.500 -0.044 0.000 2.679 242 R HA 0.329 4.667 4.340 -0.003 0.000 0.268 242 R C -2.389 173.878 176.300 -0.054 0.000 1.044 242 R CA -1.129 54.946 56.100 -0.043 0.000 1.105 242 R CB -0.205 30.076 30.300 -0.032 0.000 0.989 242 R HN 0.458 nan 8.270 nan 0.000 0.447 243 P HA 0.036 nan 4.420 nan 0.000 0.271 243 P C -0.940 176.331 177.300 -0.047 0.000 1.218 243 P CA -0.136 62.923 63.100 -0.069 0.000 0.780 243 P CB 0.718 32.374 31.700 -0.073 0.000 0.901 244 V N 5.042 124.933 119.914 -0.038 0.000 2.448 244 V HA 0.328 4.447 4.120 -0.003 0.000 0.295 244 V C -2.223 173.882 176.094 0.018 0.000 1.025 244 V CA -2.211 60.104 62.300 0.026 0.000 0.859 244 V CB 1.638 33.543 31.823 0.135 0.000 0.988 244 V HN 0.491 nan 8.190 nan 0.000 0.431 245 P HA 0.197 nan 4.420 nan 0.000 0.265 245 P C -0.720 176.578 177.300 -0.003 0.000 1.193 245 P CA 0.250 63.326 63.100 -0.041 0.000 0.765 245 P CB 0.563 32.241 31.700 -0.036 0.000 0.823 246 A N 3.935 126.636 122.820 -0.198 0.000 2.303 246 A HA 0.698 5.016 4.320 -0.003 0.000 0.320 246 A C -0.189 177.154 177.584 -0.402 0.000 1.192 246 A CA -0.459 51.330 52.037 -0.413 0.000 0.821 246 A CB 0.611 18.804 19.000 -1.345 0.000 1.188 246 A HN 0.416 nan 8.150 nan 0.000 0.492 247 R N 0.986 121.337 120.500 -0.249 0.000 2.803 247 R HA 0.470 4.808 4.340 -0.003 0.000 0.276 247 R C -0.330 175.958 176.300 -0.019 0.000 0.978 247 R CA -0.875 55.158 56.100 -0.112 0.000 0.939 247 R CB 1.208 31.474 30.300 -0.056 0.000 1.179 247 R HN 0.754 nan 8.270 nan 0.000 0.472 248 K N 0.696 121.130 120.400 0.056 0.000 2.491 248 K HA 0.130 4.448 4.320 -0.003 0.000 0.279 248 K C 0.489 177.146 176.600 0.095 0.000 1.026 248 K CA 1.601 57.962 56.287 0.124 0.000 1.070 248 K CB -0.001 32.559 32.500 0.100 0.000 0.887 248 K HN 0.759 nan 8.250 nan 0.000 0.481 249 G N 3.195 112.073 108.800 0.131 0.000 2.232 249 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.226 249 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.226 249 G C -0.470 174.476 174.900 0.078 0.000 0.996 249 G CA 0.018 45.169 45.100 0.085 0.000 0.626 249 G HN 0.700 nan 8.290 nan 0.000 0.509 250 D N 1.724 122.185 120.400 0.102 0.000 2.390 250 D HA 0.505 5.143 4.640 -0.003 0.000 0.249 250 D C 0.360 176.735 176.300 0.125 0.000 1.144 250 D CA 0.764 54.778 54.000 0.023 0.000 0.880 250 D CB 1.148 41.914 40.800 -0.056 0.000 1.182 250 D HN 0.105 nan 8.370 nan 0.000 0.451 251 T N 2.664 117.208 114.554 -0.017 0.000 2.794 251 T HA 0.409 4.757 4.350 -0.003 0.000 0.280 251 T C -0.146 174.514 174.700 -0.067 0.000 0.987 251 T CA -0.427 61.712 62.100 0.064 0.000 0.993 251 T CB 0.315 69.209 68.868 0.043 0.000 0.939 251 T HN 0.069 nan 8.240 nan 0.000 0.449 252 F N 1.938 121.985 119.950 0.161 0.000 2.443 252 F HA 0.478 5.004 4.527 -0.003 0.000 0.335 252 F C 0.485 176.394 175.800 0.180 0.000 1.104 252 F CA -0.750 57.346 58.000 0.160 0.000 1.013 252 F CB 1.372 40.460 39.000 0.147 0.000 1.136 252 F HN 0.586 nan 8.300 nan 0.000 0.470 253 H N 1.709 120.938 119.070 0.265 0.000 2.840 253 H HA 0.654 5.209 4.556 -0.003 0.000 0.340 253 H C -1.749 173.746 175.328 0.279 0.000 1.004 253 H CA -0.574 55.590 56.048 0.193 0.000 1.288 253 H CB 1.402 31.181 29.762 0.028 0.000 1.607 253 H HN 0.368 nan 8.280 nan 0.000 0.522 254 V N 4.971 124.881 119.914 -0.006 0.000 2.378 254 V HA 0.176 4.294 4.120 -0.003 0.000 0.288 254 V C -0.382 175.754 176.094 0.071 0.000 1.016 254 V CA -0.774 61.576 62.300 0.083 0.000 0.840 254 V CB 1.329 33.175 31.823 0.038 0.000 0.994 254 V HN 0.784 nan 8.190 nan 0.000 0.431 255 D N 3.446 123.952 120.400 0.177 0.000 2.373 255 D HA 0.275 4.913 4.640 -0.003 0.000 0.227 255 D C -0.132 176.262 176.300 0.157 0.000 1.091 255 D CA -0.241 53.904 54.000 0.242 0.000 0.840 255 D CB 0.917 41.940 40.800 0.371 0.000 1.060 255 D HN 0.544 nan 8.370 nan 0.000 0.502 256 Y N 2.791 123.163 120.300 0.120 0.000 2.583 256 Y HA 0.271 4.819 4.550 -0.003 0.000 0.294 256 Y C 1.917 177.887 175.900 0.117 0.000 1.170 256 Y CA 0.011 58.191 58.100 0.133 0.000 1.265 256 Y CB 0.434 38.966 38.460 0.120 0.000 1.119 256 Y HN 0.682 nan 8.280 nan 0.000 0.522 257 G N 2.159 111.099 108.800 0.234 0.000 2.596 257 G HA2 -0.513 3.445 3.960 -0.003 0.000 0.304 257 G HA3 -0.513 3.445 3.960 -0.003 0.000 0.304 257 G C 0.982 175.970 174.900 0.146 0.000 1.189 257 G CA 0.753 45.953 45.100 0.168 0.000 0.986 257 G HN 0.557 nan 8.290 nan 0.000 0.548 258 N N 0.605 119.376 118.700 0.120 0.000 2.571 258 N HA 0.117 4.855 4.740 -0.003 0.000 0.189 258 N C 1.659 177.220 175.510 0.086 0.000 1.154 258 N CA 1.655 54.759 53.050 0.090 0.000 0.907 258 N CB -0.030 38.499 38.487 0.070 0.000 0.977 258 N HN 0.433 nan 8.380 nan 0.000 0.449 259 M N -0.187 119.483 119.600 0.117 0.000 2.431 259 M HA 0.298 4.776 4.480 -0.003 0.000 0.237 259 M C 0.819 177.141 176.300 0.036 0.000 1.130 259 M CA 0.278 55.620 55.300 0.070 0.000 1.002 259 M CB -0.843 31.808 32.600 0.084 0.000 1.524 259 M HN 0.357 nan 8.290 nan 0.000 0.482 260 G N 0.954 109.810 108.800 0.093 0.000 2.660 260 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.215 260 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.215 260 G C -0.456 174.527 174.900 0.137 0.000 1.345 260 G CA -0.242 44.902 45.100 0.075 0.000 0.877 260 G HN 0.625 nan 8.290 nan 0.000 0.549 261 S N -1.379 114.368 115.700 0.078 0.000 2.627 261 S HA 0.858 5.326 4.470 -0.003 0.000 0.283 261 S C -0.666 173.922 174.600 -0.021 0.000 1.127 261 S CA -0.546 57.691 58.200 0.060 0.000 0.863 261 S CB 2.310 65.482 63.200 -0.047 0.000 1.121 261 S HN 1.302 nan 8.310 nan 0.000 0.479 262 I N 1.834 122.375 120.570 -0.048 0.000 2.582 262 I HA 0.605 4.774 4.170 -0.003 0.000 0.292 262 I C -0.446 175.613 176.117 -0.097 0.000 1.066 262 I CA -0.600 60.679 61.300 -0.035 0.000 1.053 262 I CB 2.495 40.522 38.000 0.045 0.000 1.241 262 I HN 0.946 nan 8.210 nan 0.000 0.421 263 S N 4.098 119.779 115.700 -0.030 0.000 2.627 263 S HA 0.923 5.392 4.470 -0.003 0.000 0.283 263 S C -0.678 173.965 174.600 0.071 0.000 1.127 263 S CA -0.697 57.530 58.200 0.046 0.000 0.863 263 S CB 2.254 65.519 63.200 0.108 0.000 1.121 263 S HN 1.007 nan 8.310 nan 0.000 0.479 264 C N -0.094 119.277 119.300 0.119 0.000 3.275 264 C HA 0.870 5.329 4.460 -0.003 0.000 0.340 264 C C -1.189 173.868 174.990 0.112 0.000 1.366 264 C CA -0.825 58.218 59.018 0.042 0.000 1.227 264 C CB 0.862 28.541 27.740 -0.101 0.000 1.512 264 C HN 1.326 nan 8.230 nan 0.000 0.461 265 R N 0.490 120.993 120.500 0.006 0.000 2.628 265 R HA 0.709 5.047 4.340 -0.003 0.000 0.288 265 R C -1.864 174.409 176.300 -0.045 0.000 0.980 265 R CA -0.553 55.601 56.100 0.090 0.000 0.891 265 R CB 1.296 31.642 30.300 0.076 0.000 1.188 265 R HN 0.737 nan 8.270 nan 0.000 0.450 266 F N 4.423 124.425 119.950 0.086 0.000 2.411 266 F HA 0.289 4.814 4.527 -0.003 0.000 0.350 266 F C 0.637 176.469 175.800 0.053 0.000 1.114 266 F CA -0.197 57.840 58.000 0.062 0.000 1.135 266 F CB 1.527 40.583 39.000 0.093 0.000 1.120 266 F HN 0.240 nan 8.300 nan 0.000 0.495 267 V N 0.000 120.001 119.914 0.145 0.000 2.409 267 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 267 V CA 0.000 62.363 62.300 0.104 0.000 1.235 267 V CB 0.000 31.855 31.823 0.054 0.000 1.184 267 V HN 0.000 nan 8.190 nan 0.000 0.556