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 2eb4_1_E DATA FIRST_RESID 1 DATA SEQUENCE MFDKHTHTLI AQRLDQAEKQ REQIRAISLD YPEITIEDAY AVQREWVRLK DATA SEQUENCE IAEGRTLKGH KIGLTSKAMQ ASSQISEPDY GALLDDMFFH DGSDIPTDRF DATA SEQUENCE IVPRIEVELA FVLAKPLRGP NCTLFDVYNA TDYVIPALEL IDARCHNIXX DATA SEQUENCE XXXXPRKVFD 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 0.000 176.233 176.300 -0.112 0.000 1.140 1 M CA 0.000 55.193 55.300 -0.178 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.021 0.000 1.302 2 F N 1.368 121.314 119.950 -0.007 0.000 2.403 2 F HA 0.389 4.915 4.527 -0.002 0.000 0.320 2 F C 1.122 176.738 175.800 -0.307 0.000 1.176 2 F CA -0.269 57.620 58.000 -0.186 0.000 1.206 2 F CB 0.182 38.998 39.000 -0.307 0.000 1.235 2 F HN 0.568 nan 8.300 nan 0.000 0.565 3 D N 1.037 121.409 120.400 -0.047 0.000 2.449 3 D HA -0.069 4.570 4.640 -0.001 0.000 0.236 3 D C 1.119 177.267 176.300 -0.253 0.000 1.149 3 D CA 0.120 54.036 54.000 -0.140 0.000 0.878 3 D CB 0.766 41.477 40.800 -0.147 0.000 1.198 3 D HN 0.616 nan 8.370 nan 0.000 0.446 4 K N 2.534 122.873 120.400 -0.102 0.000 2.160 4 K HA -0.209 4.110 4.320 -0.001 0.000 0.206 4 K C 1.796 178.473 176.600 0.129 0.000 1.047 4 K CA 1.338 57.666 56.287 0.069 0.000 0.930 4 K CB -0.079 32.505 32.500 0.140 0.000 0.720 4 K HN 0.551 nan 8.250 nan 0.000 0.450 5 H N -1.056 117.993 119.070 -0.035 0.000 2.352 5 H HA -0.103 4.452 4.556 -0.002 0.000 0.299 5 H C 1.839 177.135 175.328 -0.053 0.000 1.097 5 H CA 1.422 57.454 56.048 -0.027 0.000 1.311 5 H CB 0.125 29.870 29.762 -0.027 0.000 1.377 5 H HN 0.283 nan 8.280 nan 0.000 0.504 6 T N -0.454 114.108 114.554 0.013 0.000 2.737 6 T HA -0.140 4.209 4.350 -0.001 0.000 0.265 6 T C 1.555 176.209 174.700 -0.077 0.000 1.038 6 T CA 1.349 63.386 62.100 -0.103 0.000 1.144 6 T CB -0.359 68.357 68.868 -0.252 0.000 0.866 6 T HN 0.583 nan 8.240 nan 0.000 0.434 7 H N 0.609 119.700 119.070 0.036 0.000 2.352 7 H HA -0.071 4.484 4.556 -0.001 0.000 0.299 7 H C 2.612 177.942 175.328 0.003 0.000 1.097 7 H CA 1.425 57.487 56.048 0.022 0.000 1.311 7 H CB -0.213 29.589 29.762 0.066 0.000 1.377 7 H HN 0.234 nan 8.280 nan 0.000 0.504 8 T N 1.228 115.870 114.554 0.147 0.000 2.746 8 T HA -0.151 4.198 4.350 -0.001 0.000 0.267 8 T C 2.043 176.755 174.700 0.021 0.000 1.039 8 T CA 1.183 63.332 62.100 0.083 0.000 1.142 8 T CB -0.331 68.580 68.868 0.072 0.000 0.866 8 T HN 0.125 nan 8.240 nan 0.000 0.444 9 L N 1.119 122.343 121.223 0.002 0.000 2.017 9 L HA 0.017 4.357 4.340 -0.001 0.000 0.208 9 L C 2.162 179.000 176.870 -0.053 0.000 1.073 9 L CA 1.577 56.403 54.840 -0.023 0.000 0.745 9 L CB -0.627 41.427 42.059 -0.008 0.000 0.894 9 L HN 0.259 nan 8.230 nan 0.000 0.432 10 I N -0.202 120.321 120.570 -0.078 0.000 2.208 10 I HA -0.317 3.852 4.170 -0.001 0.000 0.245 10 I C 2.638 178.649 176.117 -0.176 0.000 1.097 10 I CA 1.248 62.473 61.300 -0.126 0.000 1.363 10 I CB -0.782 37.109 38.000 -0.182 0.000 1.051 10 I HN 0.397 nan 8.210 nan 0.000 0.413 11 A N 0.232 122.969 122.820 -0.138 0.000 1.908 11 A HA -0.272 4.047 4.320 -0.001 0.000 0.218 11 A C 2.273 179.653 177.584 -0.339 0.000 1.181 11 A CA 1.687 53.587 52.037 -0.228 0.000 0.627 11 A CB -0.661 18.342 19.000 0.005 0.000 0.818 11 A HN 0.482 nan 8.150 nan 0.000 0.445 12 Q N -0.868 118.836 119.800 -0.159 0.000 2.124 12 Q HA -0.163 4.176 4.340 -0.001 0.000 0.202 12 Q C 2.353 178.252 176.000 -0.168 0.000 0.977 12 Q CA 1.558 57.290 55.803 -0.120 0.000 0.850 12 Q CB -0.152 28.554 28.738 -0.053 0.000 0.901 12 Q HN 0.630 nan 8.270 nan 0.000 0.429 13 R N 0.080 120.472 120.500 -0.180 0.000 2.090 13 R HA -0.048 4.291 4.340 -0.001 0.000 0.228 13 R C 2.269 178.415 176.300 -0.257 0.000 1.110 13 R CA 0.795 56.798 56.100 -0.161 0.000 0.973 13 R CB -0.163 30.077 30.300 -0.101 0.000 0.869 13 R HN 0.229 nan 8.270 nan 0.000 0.440 14 L N 0.343 121.287 121.223 -0.464 0.000 2.046 14 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 14 L C 2.054 178.478 176.870 -0.744 0.000 1.077 14 L CA 1.416 55.807 54.840 -0.749 0.000 0.747 14 L CB -0.406 40.879 42.059 -1.289 0.000 0.896 14 L HN 0.160 nan 8.230 nan 0.000 0.432 15 D N -0.471 119.507 120.400 -0.703 0.000 2.123 15 D HA -0.270 4.369 4.640 -0.001 0.000 0.196 15 D C 2.237 178.549 176.300 0.020 0.000 0.992 15 D CA 1.282 55.246 54.000 -0.059 0.000 0.833 15 D CB 0.105 40.968 40.800 0.104 0.000 0.954 15 D HN 0.217 nan 8.370 nan 0.000 0.455 16 Q N -0.562 119.202 119.800 -0.060 0.000 2.079 16 Q HA -0.136 4.204 4.340 -0.001 0.000 0.200 16 Q C 2.062 178.050 176.000 -0.020 0.000 0.974 16 Q CA 1.403 57.192 55.803 -0.023 0.000 0.840 16 Q CB -0.198 28.518 28.738 -0.036 0.000 0.898 16 Q HN 0.330 nan 8.270 nan 0.000 0.430 17 A N 0.961 123.746 122.820 -0.059 0.000 1.883 17 A HA -0.284 4.035 4.320 -0.001 0.000 0.217 17 A C 1.909 179.500 177.584 0.011 0.000 1.186 17 A CA 1.829 53.841 52.037 -0.042 0.000 0.624 17 A CB -0.778 18.170 19.000 -0.087 0.000 0.822 17 A HN 0.628 nan 8.150 nan 0.000 0.444 18 E N -0.184 120.057 120.200 0.068 0.000 2.051 18 E HA -0.211 4.138 4.350 -0.001 0.000 0.192 18 E C 2.011 178.661 176.600 0.083 0.000 0.991 18 E CA 1.428 57.916 56.400 0.146 0.000 0.799 18 E CB -0.116 29.789 29.700 0.341 0.000 0.748 18 E HN 0.607 nan 8.360 nan 0.000 0.449 19 K N -0.245 120.201 120.400 0.078 0.000 2.097 19 K HA -0.120 4.199 4.320 -0.001 0.000 0.206 19 K C 2.127 178.736 176.600 0.016 0.000 1.049 19 K CA 0.990 57.302 56.287 0.042 0.000 0.933 19 K CB 0.040 32.569 32.500 0.048 0.000 0.717 19 K HN 0.133 nan 8.250 nan 0.000 0.442 20 Q N 0.441 120.250 119.800 0.014 0.000 2.425 20 Q HA 0.041 4.381 4.340 -0.001 0.000 0.204 20 Q C -0.205 175.797 176.000 0.004 0.000 0.933 20 Q CA 0.275 56.081 55.803 0.006 0.000 0.939 20 Q CB 0.343 29.084 28.738 0.004 0.000 1.044 20 Q HN 0.142 nan 8.270 nan 0.000 0.513 21 R N 1.343 121.847 120.500 0.007 0.000 3.416 21 R HA -0.143 4.196 4.340 -0.001 0.000 0.263 21 R C -0.847 175.454 176.300 0.001 0.000 1.053 21 R CA 0.632 56.737 56.100 0.009 0.000 0.705 21 R CB -1.738 28.566 30.300 0.006 0.000 1.124 21 R HN 0.073 nan 8.270 nan 0.000 0.444 22 E N 0.752 120.946 120.200 -0.010 0.000 2.244 22 E HA 0.184 4.533 4.350 -0.001 0.000 0.260 22 E C -0.232 176.331 176.600 -0.061 0.000 0.884 22 E CA -0.691 55.695 56.400 -0.022 0.000 0.777 22 E CB 1.340 31.040 29.700 -0.000 0.000 1.197 22 E HN 0.233 nan 8.360 nan 0.000 0.416 23 Q N 1.934 121.644 119.800 -0.151 0.000 2.392 23 Q HA 0.300 4.639 4.340 -0.001 0.000 0.262 23 Q C 0.718 176.621 176.000 -0.161 0.000 1.003 23 Q CA 0.029 55.663 55.803 -0.282 0.000 0.888 23 Q CB 0.907 29.222 28.738 -0.705 0.000 1.260 23 Q HN 0.543 nan 8.270 nan 0.000 0.435 24 I N -1.978 118.545 120.570 -0.077 0.000 3.062 24 I HA 0.495 4.665 4.170 -0.001 0.000 0.318 24 I C 0.137 176.359 176.117 0.174 0.000 1.026 24 I CA -1.205 60.125 61.300 0.051 0.000 1.096 24 I CB 1.057 39.059 38.000 0.004 0.000 1.348 24 I HN 0.447 nan 8.210 nan 0.000 0.543 25 R N 2.005 122.610 120.500 0.175 0.000 2.643 25 R HA 0.345 4.684 4.340 -0.001 0.000 0.270 25 R C -0.065 176.307 176.300 0.121 0.000 1.061 25 R CA -0.032 56.164 56.100 0.160 0.000 1.107 25 R CB 0.703 31.050 30.300 0.078 0.000 0.999 25 R HN 0.900 nan 8.270 nan 0.000 0.460 26 A N 4.846 127.738 122.820 0.120 0.000 2.580 26 A HA -0.050 4.269 4.320 -0.001 0.000 0.244 26 A C 1.432 179.090 177.584 0.123 0.000 1.045 26 A CA 0.171 52.271 52.037 0.104 0.000 0.761 26 A CB -0.179 18.879 19.000 0.097 0.000 0.962 26 A HN 0.906 nan 8.150 nan 0.000 0.512 27 I N 2.768 123.416 120.570 0.131 0.000 2.264 27 I HA -0.308 3.862 4.170 -0.001 0.000 0.248 27 I C 2.623 178.899 176.117 0.265 0.000 1.111 27 I CA 2.006 63.423 61.300 0.196 0.000 1.382 27 I CB -0.226 37.841 38.000 0.113 0.000 1.060 27 I HN 0.845 nan 8.210 nan 0.000 0.418 28 S N 0.679 116.509 115.700 0.216 0.000 2.447 28 S HA -0.038 4.431 4.470 -0.001 0.000 0.233 28 S C 1.869 176.576 174.600 0.180 0.000 1.006 28 S CA 0.686 59.028 58.200 0.236 0.000 0.957 28 S CB -0.541 62.821 63.200 0.269 0.000 0.773 28 S HN 0.447 nan 8.310 nan 0.000 0.507 29 L N 0.854 122.158 121.223 0.135 0.000 2.162 29 L HA 0.055 4.394 4.340 -0.001 0.000 0.205 29 L C 2.114 179.004 176.870 0.034 0.000 1.086 29 L CA 1.098 55.985 54.840 0.077 0.000 0.778 29 L CB -0.463 41.630 42.059 0.055 0.000 0.928 29 L HN 0.221 nan 8.230 nan 0.000 0.446 30 D N -0.715 119.706 120.400 0.036 0.000 2.234 30 D HA -0.080 4.560 4.640 -0.001 0.000 0.205 30 D C 0.046 176.135 176.300 -0.351 0.000 0.962 30 D CA 1.210 55.125 54.000 -0.142 0.000 0.855 30 D CB 0.194 40.920 40.800 -0.123 0.000 0.951 30 D HN 0.253 nan 8.370 nan 0.000 0.500 31 Y N -0.617 119.694 120.300 0.018 0.000 2.748 31 Y HA 0.266 4.816 4.550 -0.001 0.000 0.359 31 Y C -1.751 174.219 175.900 0.116 0.000 1.030 31 Y CA -1.852 56.272 58.100 0.040 0.000 1.169 31 Y CB 1.763 40.250 38.460 0.045 0.000 1.127 31 Y HN -0.107 nan 8.280 nan 0.000 0.644 32 P HA -0.157 nan 4.420 nan 0.000 0.219 32 P C 0.492 177.871 177.300 0.133 0.000 1.146 32 P CA 1.525 64.703 63.100 0.129 0.000 0.808 32 P CB 0.388 32.132 31.700 0.073 0.000 0.779 33 E N -1.091 119.220 120.200 0.184 0.000 2.444 33 E HA 0.111 4.460 4.350 -0.001 0.000 0.191 33 E C 0.707 177.315 176.600 0.013 0.000 1.041 33 E CA -0.533 55.938 56.400 0.118 0.000 0.883 33 E CB -0.077 29.712 29.700 0.150 0.000 1.024 33 E HN 0.294 nan 8.360 nan 0.000 0.470 34 I N 2.809 123.421 120.570 0.070 0.000 2.775 34 I HA -0.087 4.083 4.170 -0.001 0.000 0.290 34 I C 0.608 176.312 176.117 -0.689 0.000 1.203 34 I CA 0.588 61.757 61.300 -0.220 0.000 1.433 34 I CB 0.603 38.610 38.000 0.011 0.000 1.354 34 I HN 0.016 nan 8.210 nan 0.000 0.579 35 T N 3.997 118.146 114.554 -0.675 0.000 2.948 35 T HA 0.299 4.648 4.350 -0.001 0.000 0.285 35 T C 1.051 175.459 174.700 -0.487 0.000 1.019 35 T CA -0.679 61.042 62.100 -0.631 0.000 1.013 35 T CB 1.509 70.180 68.868 -0.328 0.000 1.117 35 T HN 0.653 nan 8.240 nan 0.000 0.533 36 I N 0.426 120.926 120.570 -0.116 0.000 2.361 36 I HA -0.115 4.054 4.170 -0.001 0.000 0.251 36 I C 2.196 178.406 176.117 0.155 0.000 1.133 36 I CA 1.567 62.994 61.300 0.212 0.000 1.413 36 I CB -0.099 38.130 38.000 0.382 0.000 1.073 36 I HN 0.761 nan 8.210 nan 0.000 0.424 37 E N 0.761 121.009 120.200 0.079 0.000 2.077 37 E HA -0.224 4.126 4.350 -0.001 0.000 0.193 37 E C 1.841 178.428 176.600 -0.020 0.000 0.989 37 E CA 1.448 57.902 56.400 0.090 0.000 0.800 37 E CB -0.230 29.498 29.700 0.048 0.000 0.746 37 E HN 0.498 nan 8.360 nan 0.000 0.452 38 D N 0.187 120.506 120.400 -0.134 0.000 2.117 38 D HA -0.145 4.494 4.640 -0.001 0.000 0.197 38 D C 1.895 178.078 176.300 -0.195 0.000 0.987 38 D CA 1.431 55.320 54.000 -0.185 0.000 0.829 38 D CB -0.197 40.443 40.800 -0.267 0.000 0.961 38 D HN 0.203 nan 8.370 nan 0.000 0.460 39 A N 0.399 123.138 122.820 -0.134 0.000 1.877 39 A HA -0.213 4.106 4.320 -0.001 0.000 0.216 39 A C 2.038 179.480 177.584 -0.237 0.000 1.186 39 A CA 1.210 53.155 52.037 -0.152 0.000 0.620 39 A CB -1.063 17.868 19.000 -0.114 0.000 0.822 39 A HN 0.224 nan 8.150 nan 0.000 0.443 40 Y N -0.163 120.075 120.300 -0.104 0.000 2.293 40 Y HA -0.008 4.541 4.550 -0.001 0.000 0.291 40 Y C 2.850 178.637 175.900 -0.188 0.000 1.137 40 Y CA 0.603 58.612 58.100 -0.152 0.000 1.202 40 Y CB -0.520 37.856 38.460 -0.141 0.000 0.990 40 Y HN 0.335 nan 8.280 nan 0.000 0.537 41 A N -0.536 122.200 122.820 -0.140 0.000 1.898 41 A HA -0.126 4.193 4.320 -0.001 0.000 0.216 41 A C 2.398 179.827 177.584 -0.259 0.000 1.181 41 A CA 1.780 53.629 52.037 -0.314 0.000 0.620 41 A CB -1.138 17.410 19.000 -0.753 0.000 0.819 41 A HN 0.227 nan 8.150 nan 0.000 0.442 42 V N 0.092 119.864 119.914 -0.237 0.000 2.295 42 V HA -0.339 3.780 4.120 -0.001 0.000 0.246 42 V C 2.735 178.865 176.094 0.060 0.000 1.049 42 V CA 2.378 64.651 62.300 -0.045 0.000 1.024 42 V CB -0.843 30.962 31.823 -0.030 0.000 0.648 42 V HN 0.777 nan 8.190 nan 0.000 0.447 43 Q N -0.061 119.767 119.800 0.047 0.000 2.030 43 Q HA -0.260 4.079 4.340 -0.001 0.000 0.204 43 Q C 2.517 178.598 176.000 0.135 0.000 0.986 43 Q CA 1.992 57.875 55.803 0.134 0.000 0.843 43 Q CB -0.106 28.674 28.738 0.070 0.000 0.904 43 Q HN 0.551 nan 8.270 nan 0.000 0.420 44 R N -0.106 120.434 120.500 0.066 0.000 2.091 44 R HA -0.141 4.198 4.340 -0.001 0.000 0.238 44 R C 2.258 178.604 176.300 0.077 0.000 1.136 44 R CA 1.343 57.468 56.100 0.042 0.000 0.959 44 R CB -0.136 30.142 30.300 -0.037 0.000 0.856 44 R HN 0.312 nan 8.270 nan 0.000 0.437 45 E N -0.170 120.089 120.200 0.097 0.000 2.077 45 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 45 E C 1.583 178.311 176.600 0.213 0.000 0.989 45 E CA 0.869 57.350 56.400 0.134 0.000 0.800 45 E CB -0.280 29.500 29.700 0.133 0.000 0.746 45 E HN 0.390 nan 8.360 nan 0.000 0.452 46 W N 1.526 122.833 121.300 0.012 0.000 2.381 46 W HA -0.144 4.516 4.660 0.000 0.000 0.301 46 W C 2.095 178.624 176.519 0.016 0.000 1.205 46 W CA 0.962 58.315 57.345 0.013 0.000 1.285 46 W CB -0.677 28.788 29.460 0.008 0.000 1.133 46 W HN -0.170 nan 8.180 nan 0.000 0.521 47 V N 1.056 121.007 119.914 0.061 0.000 2.332 47 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 47 V C 2.586 178.672 176.094 -0.013 0.000 1.055 47 V CA 2.386 64.641 62.300 -0.075 0.000 1.038 47 V CB -1.018 30.780 31.823 -0.041 0.000 0.651 47 V HN 0.134 nan 8.190 nan 0.000 0.450 48 R N -0.369 120.158 120.500 0.045 0.000 2.083 48 R HA -0.203 4.136 4.340 -0.001 0.000 0.237 48 R C 2.301 178.636 176.300 0.057 0.000 1.137 48 R CA 1.959 58.088 56.100 0.047 0.000 0.951 48 R CB -0.427 29.910 30.300 0.062 0.000 0.851 48 R HN 0.451 nan 8.270 nan 0.000 0.434 49 L N 1.459 122.743 121.223 0.103 0.000 2.012 49 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 49 L C 1.688 178.609 176.870 0.085 0.000 1.073 49 L CA 1.946 56.859 54.840 0.121 0.000 0.748 49 L CB -0.352 41.836 42.059 0.215 0.000 0.891 49 L HN 0.074 nan 8.230 nan 0.000 0.431 50 K N -0.563 119.863 120.400 0.044 0.000 2.097 50 K HA -0.068 4.252 4.320 -0.001 0.000 0.205 50 K C 2.117 178.701 176.600 -0.026 0.000 1.050 50 K CA 1.677 57.951 56.287 -0.021 0.000 0.938 50 K CB -0.225 32.177 32.500 -0.164 0.000 0.718 50 K HN 0.389 nan 8.250 nan 0.000 0.442 51 I N 0.995 121.550 120.570 -0.026 0.000 2.315 51 I HA -0.224 3.946 4.170 -0.001 0.000 0.248 51 I C 2.441 178.556 176.117 -0.003 0.000 1.117 51 I CA 0.797 62.085 61.300 -0.021 0.000 1.404 51 I CB -0.335 37.653 38.000 -0.020 0.000 1.071 51 I HN 0.121 nan 8.210 nan 0.000 0.419 52 A N 0.139 122.966 122.820 0.012 0.000 1.972 52 A HA -0.223 4.096 4.320 -0.001 0.000 0.219 52 A C 2.178 179.771 177.584 0.015 0.000 1.169 52 A CA 1.529 53.576 52.037 0.017 0.000 0.635 52 A CB -0.517 18.500 19.000 0.029 0.000 0.810 52 A HN 0.429 nan 8.150 nan 0.000 0.446 53 E N -1.940 118.270 120.200 0.016 0.000 2.482 53 E HA 0.147 4.496 4.350 -0.001 0.000 0.196 53 E C 1.132 177.734 176.600 0.002 0.000 1.047 53 E CA 0.430 56.839 56.400 0.014 0.000 0.869 53 E CB -0.057 29.657 29.700 0.024 0.000 0.836 53 E HN 0.746 nan 8.360 nan 0.000 0.520 54 G N 1.149 109.946 108.800 -0.005 0.000 2.227 54 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.168 54 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.168 54 G C 0.137 175.024 174.900 -0.022 0.000 1.006 54 G CA -0.489 44.603 45.100 -0.012 0.000 0.684 54 G HN 0.056 nan 8.290 nan 0.000 0.489 55 R N 0.350 120.833 120.500 -0.028 0.000 2.577 55 R HA 0.625 4.964 4.340 -0.001 0.000 0.269 55 R C -0.378 175.897 176.300 -0.041 0.000 1.084 55 R CA 0.356 56.432 56.100 -0.041 0.000 1.163 55 R CB 0.661 30.928 30.300 -0.055 0.000 1.100 55 R HN 0.136 nan 8.270 nan 0.000 0.547 56 T N 1.753 116.278 114.554 -0.047 0.000 2.861 56 T HA 0.221 4.570 4.350 -0.001 0.000 0.287 56 T C -0.833 173.834 174.700 -0.055 0.000 1.003 56 T CA -0.759 61.312 62.100 -0.049 0.000 0.977 56 T CB 1.462 70.297 68.868 -0.055 0.000 0.996 56 T HN 0.239 nan 8.240 nan 0.000 0.448 57 L N 3.697 124.885 121.223 -0.059 0.000 2.477 57 L HA 0.306 4.645 4.340 -0.001 0.000 0.272 57 L C 0.936 177.761 176.870 -0.075 0.000 1.157 57 L CA 0.613 55.407 54.840 -0.077 0.000 0.889 57 L CB 0.222 42.231 42.059 -0.084 0.000 1.158 57 L HN 0.460 nan 8.230 nan 0.000 0.473 58 K N 3.606 123.970 120.400 -0.059 0.000 2.380 58 K HA 0.499 4.818 4.320 -0.001 0.000 0.198 58 K C 0.500 177.090 176.600 -0.017 0.000 1.070 58 K CA 0.574 56.822 56.287 -0.066 0.000 1.040 58 K CB 1.043 33.465 32.500 -0.130 0.000 0.903 58 K HN 0.859 nan 8.250 nan 0.000 0.549 59 G N -0.212 108.553 108.800 -0.058 0.000 2.404 59 G HA2 0.172 4.132 3.960 -0.001 0.000 0.253 59 G HA3 0.172 4.132 3.960 -0.001 0.000 0.253 59 G C -1.552 173.175 174.900 -0.288 0.000 1.253 59 G CA -0.776 44.292 45.100 -0.053 0.000 0.917 59 G HN 0.102 nan 8.290 nan 0.000 0.480 60 H N -0.356 118.784 119.070 0.116 0.000 3.008 60 H HA 0.618 5.173 4.556 -0.002 0.000 0.354 60 H C -0.809 174.601 175.328 0.136 0.000 1.252 60 H CA -0.463 55.656 56.048 0.119 0.000 1.117 60 H CB 2.374 32.193 29.762 0.095 0.000 1.857 60 H HN 0.749 nan 8.280 nan 0.000 0.547 61 K N 0.525 121.101 120.400 0.293 0.000 2.385 61 K HA 0.586 4.906 4.320 -0.001 0.000 0.248 61 K C -1.305 175.469 176.600 0.290 0.000 0.955 61 K CA -0.674 55.753 56.287 0.233 0.000 0.816 61 K CB 1.457 34.043 32.500 0.144 0.000 1.250 61 K HN 0.279 nan 8.250 nan 0.000 0.434 62 I N 1.571 122.289 120.570 0.246 0.000 2.354 62 I HA 0.620 4.789 4.170 -0.001 0.000 0.292 62 I C 0.413 176.615 176.117 0.141 0.000 0.989 62 I CA 0.060 61.512 61.300 0.253 0.000 1.188 62 I CB 1.848 39.971 38.000 0.206 0.000 1.342 62 I HN 0.886 nan 8.210 nan 0.000 0.457 63 G N 4.575 113.448 108.800 0.122 0.000 3.042 63 G HA2 0.641 4.600 3.960 -0.001 0.000 0.278 63 G HA3 0.641 4.600 3.960 -0.001 0.000 0.278 63 G C 0.006 174.907 174.900 0.002 0.000 1.371 63 G CA -0.990 44.143 45.100 0.055 0.000 1.009 63 G HN 0.624 nan 8.290 nan 0.000 0.523 64 L N -0.469 120.746 121.223 -0.012 0.000 3.858 64 L HA -0.285 4.054 4.340 -0.001 0.000 0.425 64 L C 2.328 179.158 176.870 -0.066 0.000 1.177 64 L CA 0.658 55.476 54.840 -0.036 0.000 0.943 64 L CB -2.245 39.794 42.059 -0.033 0.000 1.861 64 L HN 0.827 nan 8.230 nan 0.000 0.985 65 T N -6.366 108.149 114.554 -0.064 0.000 2.812 65 T HA -0.131 4.219 4.350 -0.001 0.000 0.264 65 T C 1.754 176.414 174.700 -0.068 0.000 1.042 65 T CA 1.309 63.355 62.100 -0.090 0.000 1.140 65 T CB -0.020 68.811 68.868 -0.062 0.000 0.870 65 T HN 0.371 nan 8.240 nan 0.000 0.445 66 S N 1.623 117.299 115.700 -0.040 0.000 2.348 66 S HA -0.036 4.433 4.470 -0.001 0.000 0.221 66 S C 2.117 176.693 174.600 -0.040 0.000 1.033 66 S CA 1.229 59.409 58.200 -0.033 0.000 1.010 66 S CB -0.311 62.877 63.200 -0.020 0.000 0.891 66 S HN 0.548 nan 8.310 nan 0.000 0.442 67 K N 1.175 121.550 120.400 -0.042 0.000 2.097 67 K HA -0.013 4.306 4.320 -0.001 0.000 0.206 67 K C 2.321 178.891 176.600 -0.050 0.000 1.049 67 K CA 1.091 57.352 56.287 -0.043 0.000 0.933 67 K CB -0.314 32.160 32.500 -0.044 0.000 0.717 67 K HN 0.331 nan 8.250 nan 0.000 0.442 68 A N 0.829 123.610 122.820 -0.065 0.000 1.978 68 A HA -0.186 4.133 4.320 -0.001 0.000 0.220 68 A C 2.018 179.561 177.584 -0.067 0.000 1.170 68 A CA 1.602 53.593 52.037 -0.077 0.000 0.636 68 A CB -0.363 18.560 19.000 -0.127 0.000 0.810 68 A HN 0.209 nan 8.150 nan 0.000 0.448 69 M N -0.263 119.299 119.600 -0.063 0.000 2.299 69 M HA -0.007 4.473 4.480 -0.001 0.000 0.264 69 M C 1.050 177.328 176.300 -0.037 0.000 1.095 69 M CA 0.448 55.717 55.300 -0.052 0.000 1.165 69 M CB -0.236 32.333 32.600 -0.052 0.000 1.349 69 M HN 0.564 nan 8.290 nan 0.000 0.446 70 Q N 1.040 120.820 119.800 -0.033 0.000 2.330 70 Q HA 0.199 4.539 4.340 -0.001 0.000 0.279 70 Q C 0.779 176.766 176.000 -0.022 0.000 1.024 70 Q CA 0.267 56.055 55.803 -0.025 0.000 0.900 70 Q CB 0.810 29.534 28.738 -0.023 0.000 1.221 70 Q HN 0.322 nan 8.270 nan 0.000 0.396 71 A N 3.326 126.136 122.820 -0.017 0.000 1.969 71 A HA -0.093 4.226 4.320 -0.001 0.000 0.218 71 A C 1.746 179.323 177.584 -0.012 0.000 1.169 71 A CA 1.330 53.359 52.037 -0.013 0.000 0.635 71 A CB -0.127 18.868 19.000 -0.009 0.000 0.810 71 A HN 0.751 nan 8.150 nan 0.000 0.445 72 S N -0.348 115.344 115.700 -0.013 0.000 2.660 72 S HA 0.222 4.691 4.470 -0.001 0.000 0.227 72 S C 0.480 175.071 174.600 -0.015 0.000 0.948 72 S CA 0.177 58.370 58.200 -0.012 0.000 0.948 72 S CB -0.198 62.996 63.200 -0.010 0.000 0.779 72 S HN 0.413 nan 8.310 nan 0.000 0.487 73 S N 0.878 116.567 115.700 -0.019 0.000 2.472 73 S HA 0.295 4.764 4.470 -0.001 0.000 0.303 73 S C 0.944 175.529 174.600 -0.024 0.000 1.099 73 S CA -0.670 57.515 58.200 -0.024 0.000 1.077 73 S CB 0.912 64.094 63.200 -0.030 0.000 1.031 73 S HN 0.159 nan 8.310 nan 0.000 0.487 74 Q N 2.350 122.134 119.800 -0.027 0.000 2.224 74 Q HA -0.005 4.334 4.340 -0.001 0.000 0.203 74 Q C 0.931 176.914 176.000 -0.028 0.000 0.970 74 Q CA 0.586 56.374 55.803 -0.024 0.000 0.865 74 Q CB -0.260 28.462 28.738 -0.027 0.000 0.922 74 Q HN 0.805 nan 8.270 nan 0.000 0.445 75 I N 1.806 122.351 120.570 -0.043 0.000 2.775 75 I HA -0.159 4.010 4.170 -0.001 0.000 0.290 75 I C 1.101 177.204 176.117 -0.023 0.000 1.203 75 I CA 0.410 61.684 61.300 -0.043 0.000 1.433 75 I CB 0.733 38.698 38.000 -0.058 0.000 1.354 75 I HN 0.059 nan 8.210 nan 0.000 0.579 76 S N 5.040 120.739 115.700 -0.002 0.000 2.497 76 S HA 0.155 4.625 4.470 -0.001 0.000 0.218 76 S C 0.235 174.841 174.600 0.010 0.000 1.023 76 S CA 0.064 58.272 58.200 0.013 0.000 0.913 76 S CB -0.068 63.156 63.200 0.040 0.000 0.800 76 S HN 0.841 nan 8.310 nan 0.000 0.505 77 E N 0.272 120.481 120.200 0.014 0.000 2.445 77 E HA 0.597 4.946 4.350 -0.001 0.000 0.279 77 E C -3.451 173.094 176.600 -0.092 0.000 1.018 77 E CA -2.478 53.903 56.400 -0.032 0.000 0.816 77 E CB 0.660 30.438 29.700 0.130 0.000 1.356 77 E HN -0.045 nan 8.360 nan 0.000 0.462 78 P HA 0.121 nan 4.420 nan 0.000 0.274 78 P C -0.981 176.327 177.300 0.012 0.000 1.260 78 P CA -0.048 62.844 63.100 -0.347 0.000 0.793 78 P CB 0.351 31.576 31.700 -0.791 0.000 1.048 79 D N -0.910 119.577 120.400 0.145 0.000 2.506 79 D HA 0.418 5.057 4.640 -0.001 0.000 0.254 79 D C -1.017 175.619 176.300 0.559 0.000 1.089 79 D CA -0.644 53.591 54.000 0.392 0.000 1.050 79 D CB 0.533 41.431 40.800 0.163 0.000 1.221 79 D HN 0.503 nan 8.370 nan 0.000 0.589 80 Y N -3.452 117.169 120.300 0.535 0.000 2.588 80 Y HA 0.771 5.320 4.550 -0.001 0.000 0.343 80 Y C -0.492 175.618 175.900 0.350 0.000 1.065 80 Y CA -1.254 57.089 58.100 0.406 0.000 1.038 80 Y CB 1.665 40.332 38.460 0.344 0.000 1.297 80 Y HN 0.657 nan 8.280 nan 0.000 0.467 81 G N 0.101 109.175 108.800 0.457 0.000 2.694 81 G HA2 0.698 4.657 3.960 -0.001 0.000 0.290 81 G HA3 0.698 4.657 3.960 -0.001 0.000 0.290 81 G C -1.912 173.191 174.900 0.339 0.000 1.386 81 G CA -0.786 44.500 45.100 0.311 0.000 0.872 81 G HN 1.068 nan 8.290 nan 0.000 0.475 82 A N -0.024 122.900 122.820 0.173 0.000 2.305 82 A HA 0.758 5.077 4.320 -0.001 0.000 0.322 82 A C -0.290 177.249 177.584 -0.075 0.000 1.187 82 A CA -0.500 51.538 52.037 0.002 0.000 0.825 82 A CB 0.626 19.601 19.000 -0.041 0.000 1.164 82 A HN 0.609 nan 8.150 nan 0.000 0.498 83 L N 3.214 124.371 121.223 -0.110 0.000 2.275 83 L HA 0.443 4.782 4.340 -0.001 0.000 0.288 83 L C -0.533 176.344 176.870 0.011 0.000 1.046 83 L CA -0.185 54.634 54.840 -0.035 0.000 0.805 83 L CB 0.872 42.961 42.059 0.050 0.000 1.193 83 L HN 0.589 nan 8.230 nan 0.000 0.426 84 L N 2.027 123.256 121.223 0.010 0.000 2.334 84 L HA 0.322 4.661 4.340 -0.001 0.000 0.270 84 L C 1.203 178.156 176.870 0.138 0.000 1.018 84 L CA -0.818 54.033 54.840 0.018 0.000 0.811 84 L CB 1.434 43.450 42.059 -0.071 0.000 1.271 84 L HN 0.641 nan 8.230 nan 0.000 0.443 85 D N 0.668 121.105 120.400 0.061 0.000 2.158 85 D HA -0.273 4.366 4.640 -0.001 0.000 0.197 85 D C 1.002 177.339 176.300 0.063 0.000 0.995 85 D CA 1.825 55.850 54.000 0.042 0.000 0.846 85 D CB -0.315 40.445 40.800 -0.066 0.000 0.941 85 D HN 0.762 nan 8.370 nan 0.000 0.456 86 D N 0.110 120.502 120.400 -0.014 0.000 2.363 86 D HA -0.118 4.521 4.640 -0.001 0.000 0.226 86 D C 1.945 178.150 176.300 -0.160 0.000 1.020 86 D CA 0.182 54.125 54.000 -0.095 0.000 0.892 86 D CB -0.577 40.174 40.800 -0.082 0.000 0.900 86 D HN 0.335 nan 8.370 nan 0.000 0.531 87 M N -0.776 118.776 119.600 -0.080 0.000 2.492 87 M HA 0.115 4.595 4.480 -0.001 0.000 0.262 87 M C -0.057 176.042 176.300 -0.334 0.000 1.090 87 M CA 0.323 55.532 55.300 -0.152 0.000 1.110 87 M CB 0.003 32.487 32.600 -0.192 0.000 1.407 87 M HN -0.165 nan 8.290 nan 0.000 0.470 88 F N 0.108 119.847 119.950 -0.350 0.000 2.410 88 F HA 0.339 4.867 4.527 0.002 0.000 0.348 88 F C -0.273 175.179 175.800 -0.579 0.000 1.106 88 F CA -0.364 57.444 58.000 -0.320 0.000 1.163 88 F CB 0.443 39.291 39.000 -0.253 0.000 1.129 88 F HN -0.184 nan 8.300 nan 0.000 0.516 89 F N 1.812 121.748 119.950 -0.023 0.000 2.546 89 F HA 0.368 4.896 4.527 0.001 0.000 0.320 89 F C 0.323 176.065 175.800 -0.095 0.000 1.076 89 F CA -1.090 56.868 58.000 -0.070 0.000 0.928 89 F CB 1.044 40.010 39.000 -0.056 0.000 1.189 89 F HN 0.342 nan 8.300 nan 0.000 0.465 90 H N 0.764 119.953 119.070 0.198 0.000 2.732 90 H HA -0.000 4.555 4.556 -0.002 0.000 0.351 90 H C -0.486 174.892 175.328 0.083 0.000 1.090 90 H CA -0.079 56.034 56.048 0.108 0.000 1.431 90 H CB 0.866 30.668 29.762 0.068 0.000 1.447 90 H HN 0.554 nan 8.280 nan 0.000 0.582 91 D N 0.695 121.201 120.400 0.177 0.000 2.531 91 D HA 0.021 4.660 4.640 -0.001 0.000 0.239 91 D C 1.195 177.545 176.300 0.083 0.000 1.144 91 D CA 1.531 55.587 54.000 0.093 0.000 0.869 91 D CB 0.107 40.944 40.800 0.061 0.000 1.160 91 D HN 0.834 nan 8.370 nan 0.000 0.484 92 G N 2.528 111.360 108.800 0.053 0.000 2.143 92 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.249 92 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.249 92 G C 0.335 175.258 174.900 0.039 0.000 0.981 92 G CA 0.575 45.701 45.100 0.044 0.000 0.665 92 G HN 1.041 nan 8.290 nan 0.000 0.528 93 S N -0.408 115.319 115.700 0.046 0.000 2.687 93 S HA 0.651 5.120 4.470 -0.001 0.000 0.283 93 S C -0.352 174.225 174.600 -0.037 0.000 1.170 93 S CA -0.613 57.614 58.200 0.045 0.000 1.008 93 S CB 1.961 65.246 63.200 0.143 0.000 1.026 93 S HN 0.100 nan 8.310 nan 0.000 0.541 94 D N 1.261 121.645 120.400 -0.025 0.000 2.351 94 D HA 0.335 4.974 4.640 -0.001 0.000 0.251 94 D C -0.226 175.973 176.300 -0.168 0.000 1.137 94 D CA -0.011 53.940 54.000 -0.082 0.000 0.879 94 D CB 0.503 41.294 40.800 -0.015 0.000 1.181 94 D HN 0.393 nan 8.370 nan 0.000 0.448 95 I N 4.027 124.366 120.570 -0.385 0.000 2.362 95 I HA 0.204 4.373 4.170 -0.001 0.000 0.289 95 I C -2.280 173.717 176.117 -0.199 0.000 0.994 95 I CA -2.768 58.191 61.300 -0.568 0.000 1.158 95 I CB 1.293 38.545 38.000 -1.248 0.000 1.315 95 I HN -0.025 nan 8.210 nan 0.000 0.451 96 P HA 0.150 nan 4.420 nan 0.000 0.274 96 P C 0.657 178.096 177.300 0.232 0.000 1.291 96 P CA -0.048 63.113 63.100 0.101 0.000 0.815 96 P CB 0.424 32.173 31.700 0.082 0.000 0.897 97 T N 1.074 115.801 114.554 0.289 0.000 2.833 97 T HA -0.129 4.220 4.350 -0.001 0.000 0.269 97 T C 1.045 175.899 174.700 0.257 0.000 1.054 97 T CA 1.440 63.775 62.100 0.391 0.000 1.135 97 T CB -0.448 68.601 68.868 0.301 0.000 0.869 97 T HN 0.364 nan 8.240 nan 0.000 0.466 98 D N 0.748 121.226 120.400 0.130 0.000 2.310 98 D HA -0.037 4.602 4.640 -0.001 0.000 0.212 98 D C 2.040 178.325 176.300 -0.026 0.000 0.965 98 D CA 0.521 54.554 54.000 0.056 0.000 0.879 98 D CB -0.254 40.567 40.800 0.035 0.000 0.921 98 D HN 0.331 nan 8.370 nan 0.000 0.510 99 R N -0.709 119.705 120.500 -0.144 0.000 2.235 99 R HA -0.007 4.332 4.340 -0.001 0.000 0.213 99 R C -0.077 175.859 176.300 -0.607 0.000 1.059 99 R CA 0.416 56.247 56.100 -0.449 0.000 0.997 99 R CB 0.168 30.044 30.300 -0.706 0.000 0.884 99 R HN 0.001 nan 8.270 nan 0.000 0.462 100 F N -1.636 118.358 119.950 0.074 0.000 2.594 100 F HA 0.359 4.885 4.527 -0.002 0.000 0.335 100 F C 1.046 176.866 175.800 0.033 0.000 1.058 100 F CA -1.057 56.979 58.000 0.059 0.000 0.981 100 F CB 1.099 40.137 39.000 0.064 0.000 1.289 100 F HN -0.323 nan 8.300 nan 0.000 0.490 101 I N 0.035 120.739 120.570 0.223 0.000 3.098 101 I HA 0.064 4.233 4.170 -0.001 0.000 0.241 101 I C 0.214 176.373 176.117 0.069 0.000 1.081 101 I CA 0.318 61.680 61.300 0.102 0.000 1.487 101 I CB 0.239 38.272 38.000 0.055 0.000 1.366 101 I HN 0.329 nan 8.210 nan 0.000 0.463 102 V N -0.572 119.372 119.914 0.051 0.000 2.468 102 V HA 0.438 4.557 4.120 -0.001 0.000 0.256 102 V C -2.769 173.303 176.094 -0.036 0.000 0.998 102 V CA -1.621 60.681 62.300 0.003 0.000 1.114 102 V CB -0.362 31.457 31.823 -0.007 0.000 1.378 102 V HN 0.025 nan 8.190 nan 0.000 0.573 103 P HA 0.473 nan 4.420 nan 0.000 0.275 103 P C -0.561 176.598 177.300 -0.235 0.000 1.228 103 P CA 0.090 63.078 63.100 -0.187 0.000 0.786 103 P CB 1.200 32.722 31.700 -0.298 0.000 0.927 104 R N 1.764 122.122 120.500 -0.236 0.000 2.725 104 R HA 0.586 4.926 4.340 -0.001 0.000 0.277 104 R C -0.515 175.626 176.300 -0.265 0.000 0.987 104 R CA -1.055 54.914 56.100 -0.219 0.000 0.901 104 R CB 1.927 32.149 30.300 -0.131 0.000 1.207 104 R HN 0.407 nan 8.270 nan 0.000 0.463 105 I N 2.219 122.605 120.570 -0.306 0.000 2.359 105 I HA 0.302 4.471 4.170 -0.001 0.000 0.294 105 I C 0.164 176.156 176.117 -0.208 0.000 0.987 105 I CA -0.183 60.909 61.300 -0.346 0.000 1.225 105 I CB 1.613 39.208 38.000 -0.675 0.000 1.366 105 I HN 0.569 nan 8.210 nan 0.000 0.466 106 E N 4.282 124.371 120.200 -0.186 0.000 2.244 106 E HA 0.553 4.902 4.350 -0.001 0.000 0.266 106 E C -1.254 175.233 176.600 -0.189 0.000 0.914 106 E CA -0.829 55.472 56.400 -0.165 0.000 0.794 106 E CB 3.092 32.714 29.700 -0.131 0.000 1.210 106 E HN 0.223 nan 8.360 nan 0.000 0.414 107 V N 2.815 122.555 119.914 -0.289 0.000 2.357 107 V HA 0.302 4.421 4.120 -0.001 0.000 0.284 107 V C -0.229 175.515 176.094 -0.583 0.000 1.018 107 V CA -0.285 61.759 62.300 -0.426 0.000 0.841 107 V CB 1.038 32.462 31.823 -0.664 0.000 0.991 107 V HN 0.632 nan 8.190 nan 0.000 0.437 108 E N 4.489 124.581 120.200 -0.179 0.000 2.450 108 E HA 0.683 5.032 4.350 -0.001 0.000 0.272 108 E C -1.493 175.293 176.600 0.310 0.000 0.967 108 E CA -1.063 55.370 56.400 0.056 0.000 0.818 108 E CB 2.837 32.578 29.700 0.069 0.000 1.401 108 E HN 0.343 nan 8.360 nan 0.000 0.450 109 L N 0.888 122.304 121.223 0.322 0.000 2.365 109 L HA 0.673 5.012 4.340 -0.001 0.000 0.273 109 L C -0.696 176.200 176.870 0.043 0.000 1.000 109 L CA -0.846 54.068 54.840 0.124 0.000 0.819 109 L CB 1.850 43.947 42.059 0.064 0.000 1.284 109 L HN 0.592 nan 8.230 nan 0.000 0.418 110 A N 2.840 125.608 122.820 -0.086 0.000 2.324 110 A HA 0.794 5.113 4.320 -0.001 0.000 0.330 110 A C -1.182 176.278 177.584 -0.205 0.000 1.165 110 A CA -0.306 51.730 52.037 -0.001 0.000 0.813 110 A CB 0.528 19.557 19.000 0.048 0.000 1.197 110 A HN 0.515 nan 8.150 nan 0.000 0.484 111 F N 1.747 121.735 119.950 0.063 0.000 2.402 111 F HA 0.438 4.963 4.527 -0.003 0.000 0.355 111 F C 0.040 175.872 175.800 0.053 0.000 1.123 111 F CA -0.598 57.426 58.000 0.040 0.000 1.021 111 F CB 2.060 41.070 39.000 0.016 0.000 1.160 111 F HN 0.240 nan 8.300 nan 0.000 0.451 112 V N 5.535 125.550 119.914 0.167 0.000 2.364 112 V HA 0.266 4.385 4.120 -0.001 0.000 0.272 112 V C 0.146 176.315 176.094 0.125 0.000 1.036 112 V CA -0.714 61.669 62.300 0.137 0.000 0.880 112 V CB 0.896 32.798 31.823 0.132 0.000 0.991 112 V HN 0.546 nan 8.190 nan 0.000 0.460 113 L N 4.020 125.305 121.223 0.103 0.000 2.331 113 L HA 0.451 4.790 4.340 -0.001 0.000 0.278 113 L C 1.347 178.247 176.870 0.051 0.000 1.106 113 L CA -0.097 54.786 54.840 0.073 0.000 0.824 113 L CB 1.073 43.170 42.059 0.063 0.000 1.142 113 L HN 0.727 nan 8.230 nan 0.000 0.443 114 A N 3.540 126.380 122.820 0.034 0.000 2.044 114 A HA 0.164 4.483 4.320 -0.001 0.000 0.213 114 A C 0.750 178.345 177.584 0.018 0.000 1.169 114 A CA 0.648 52.699 52.037 0.023 0.000 0.724 114 A CB 0.227 19.229 19.000 0.004 0.000 0.840 114 A HN 0.710 nan 8.150 nan 0.000 0.463 115 K N 0.041 120.452 120.400 0.018 0.000 2.435 115 K HA 0.440 4.759 4.320 -0.001 0.000 0.251 115 K C -3.112 173.496 176.600 0.013 0.000 0.954 115 K CA -2.314 53.981 56.287 0.014 0.000 0.820 115 K CB 2.214 34.722 32.500 0.012 0.000 1.292 115 K HN -0.040 nan 8.250 nan 0.000 0.436 116 P HA 0.175 nan 4.420 nan 0.000 0.274 116 P C -0.895 176.402 177.300 -0.005 0.000 1.231 116 P CA -0.213 62.889 63.100 0.004 0.000 0.790 116 P CB 0.712 32.412 31.700 0.001 0.000 0.951 117 L N 2.601 123.815 121.223 -0.015 0.000 2.343 117 L HA 0.529 4.868 4.340 -0.001 0.000 0.278 117 L C 0.650 177.489 176.870 -0.052 0.000 0.996 117 L CA -0.510 54.311 54.840 -0.032 0.000 0.831 117 L CB 1.818 43.851 42.059 -0.043 0.000 1.232 117 L HN 0.353 nan 8.230 nan 0.000 0.413 118 R N 1.612 122.082 120.500 -0.050 0.000 2.534 118 R HA 0.665 5.004 4.340 -0.001 0.000 0.301 118 R C -0.031 176.225 176.300 -0.073 0.000 0.961 118 R CA -0.442 55.620 56.100 -0.063 0.000 0.871 118 R CB 1.979 32.251 30.300 -0.046 0.000 1.170 118 R HN 0.706 nan 8.270 nan 0.000 0.446 119 G N 3.129 111.869 108.800 -0.100 0.000 2.563 119 G HA2 0.407 4.366 3.960 -0.001 0.000 0.283 119 G HA3 0.407 4.366 3.960 -0.001 0.000 0.283 119 G C -2.216 172.631 174.900 -0.089 0.000 1.309 119 G CA -0.955 44.082 45.100 -0.105 0.000 1.022 119 G HN 0.494 nan 8.290 nan 0.000 0.501 120 P HA 0.180 nan 4.420 nan 0.000 0.297 120 P C -0.413 176.850 177.300 -0.063 0.000 1.303 120 P CA -0.459 62.586 63.100 -0.091 0.000 0.753 120 P CB 0.534 32.181 31.700 -0.087 0.000 1.281 121 N N -4.514 114.155 118.700 -0.052 0.000 2.753 121 N HA -0.154 4.585 4.740 -0.001 0.000 0.251 121 N C 0.071 175.570 175.510 -0.018 0.000 1.097 121 N CA 0.446 53.480 53.050 -0.026 0.000 0.786 121 N CB -2.620 35.857 38.487 -0.017 0.000 1.137 121 N HN 0.479 nan 8.380 nan 0.000 0.566 122 C N 1.894 121.170 119.300 -0.039 0.000 2.648 122 C HA 0.453 4.912 4.460 -0.001 0.000 0.419 122 C C 1.432 176.407 174.990 -0.026 0.000 1.352 122 C CA 0.613 59.611 59.018 -0.034 0.000 1.816 122 C CB -0.540 27.162 27.740 -0.064 0.000 2.598 122 C HN 0.532 nan 8.230 nan 0.000 0.598 123 T N 3.590 118.138 114.554 -0.010 0.000 2.926 123 T HA 0.371 4.720 4.350 -0.001 0.000 0.289 123 T C 0.753 175.364 174.700 -0.148 0.000 1.054 123 T CA -0.753 61.323 62.100 -0.040 0.000 1.015 123 T CB 1.131 70.064 68.868 0.108 0.000 1.167 123 T HN 0.662 nan 8.240 nan 0.000 0.526 124 L N 0.295 121.294 121.223 -0.372 0.000 2.081 124 L HA 0.030 4.369 4.340 -0.001 0.000 0.212 124 L C 1.890 178.538 176.870 -0.369 0.000 1.080 124 L CA 1.956 56.506 54.840 -0.483 0.000 0.754 124 L CB -1.099 40.487 42.059 -0.788 0.000 0.893 124 L HN 0.762 nan 8.230 nan 0.000 0.433 125 F N -0.353 119.586 119.950 -0.019 0.000 2.186 125 F HA -0.136 4.389 4.527 -0.002 0.000 0.299 125 F C 2.329 178.161 175.800 0.052 0.000 1.090 125 F CA 1.105 59.102 58.000 -0.004 0.000 1.307 125 F CB -1.079 37.893 39.000 -0.047 0.000 1.019 125 F HN 0.135 nan 8.300 nan 0.000 0.489 126 D N 0.487 120.982 120.400 0.159 0.000 2.117 126 D HA -0.129 4.510 4.640 -0.001 0.000 0.197 126 D C 2.575 178.913 176.300 0.063 0.000 0.987 126 D CA 1.298 55.353 54.000 0.092 0.000 0.829 126 D CB -0.604 40.222 40.800 0.044 0.000 0.961 126 D HN 0.134 nan 8.370 nan 0.000 0.460 127 V N 0.730 120.658 119.914 0.024 0.000 2.287 127 V HA -0.285 3.834 4.120 -0.001 0.000 0.248 127 V C 2.201 178.312 176.094 0.028 0.000 1.053 127 V CA 1.477 63.759 62.300 -0.029 0.000 1.027 127 V CB -0.764 30.970 31.823 -0.148 0.000 0.646 127 V HN 0.131 nan 8.190 nan 0.000 0.447 128 Y N 1.168 121.459 120.300 -0.016 0.000 2.128 128 Y HA -0.212 4.337 4.550 -0.001 0.000 0.284 128 Y C 2.625 178.554 175.900 0.049 0.000 1.154 128 Y CA 1.947 60.074 58.100 0.046 0.000 1.149 128 Y CB -0.551 37.947 38.460 0.063 0.000 0.976 128 Y HN 0.310 nan 8.280 nan 0.000 0.505 129 N N -0.490 118.326 118.700 0.193 0.000 2.166 129 N HA -0.135 4.604 4.740 -0.001 0.000 0.186 129 N C 1.773 177.318 175.510 0.058 0.000 1.019 129 N CA 1.377 54.493 53.050 0.111 0.000 0.856 129 N CB -0.485 38.060 38.487 0.096 0.000 0.993 129 N HN 0.376 nan 8.380 nan 0.000 0.426 130 A N -0.232 122.616 122.820 0.046 0.000 2.195 130 A HA 0.114 4.433 4.320 -0.001 0.000 0.210 130 A C 0.812 178.408 177.584 0.020 0.000 1.165 130 A CA 0.220 52.272 52.037 0.025 0.000 0.806 130 A CB -0.115 18.896 19.000 0.018 0.000 0.847 130 A HN 0.095 nan 8.150 nan 0.000 0.482 131 T N 0.861 115.426 114.554 0.018 0.000 2.761 131 T HA 0.175 4.524 4.350 -0.001 0.000 0.296 131 T C 0.545 175.220 174.700 -0.043 0.000 0.934 131 T CA -0.049 62.068 62.100 0.028 0.000 1.091 131 T CB 1.247 70.156 68.868 0.070 0.000 0.896 131 T HN 0.262 nan 8.240 nan 0.000 0.515 132 D N 1.788 122.159 120.400 -0.047 0.000 2.144 132 D HA 0.041 4.680 4.640 -0.001 0.000 0.207 132 D C -0.354 175.660 176.300 -0.477 0.000 0.970 132 D CA 1.212 55.096 54.000 -0.193 0.000 0.853 132 D CB 0.308 41.093 40.800 -0.025 0.000 1.007 132 D HN 0.555 nan 8.370 nan 0.000 0.469 133 Y N -1.070 119.224 120.300 -0.010 0.000 2.524 133 Y HA 0.435 4.984 4.550 -0.003 0.000 0.347 133 Y C -0.461 175.373 175.900 -0.111 0.000 1.005 133 Y CA -1.071 56.999 58.100 -0.049 0.000 1.025 133 Y CB 2.169 40.601 38.460 -0.047 0.000 1.275 133 Y HN -0.403 nan 8.280 nan 0.000 0.460 134 V N 4.701 124.606 119.914 -0.015 0.000 2.472 134 V HA 0.530 4.650 4.120 -0.001 0.000 0.290 134 V C -0.513 175.491 176.094 -0.150 0.000 1.037 134 V CA -0.732 61.415 62.300 -0.256 0.000 0.908 134 V CB 1.650 33.241 31.823 -0.385 0.000 0.985 134 V HN 0.666 nan 8.190 nan 0.000 0.454 135 I N 5.728 126.177 120.570 -0.202 0.000 2.722 135 I HA 0.539 4.709 4.170 -0.001 0.000 0.295 135 I C -2.661 173.321 176.117 -0.225 0.000 1.161 135 I CA -2.417 58.780 61.300 -0.171 0.000 1.032 135 I CB 3.332 41.261 38.000 -0.117 0.000 1.244 135 I HN 0.461 nan 8.210 nan 0.000 0.421 136 P HA 0.194 nan 4.420 nan 0.000 0.266 136 P C -1.525 175.617 177.300 -0.262 0.000 1.193 136 P CA -0.020 62.750 63.100 -0.551 0.000 0.770 136 P CB 0.579 31.542 31.700 -1.229 0.000 0.836 137 A N 3.186 125.945 122.820 -0.101 0.000 2.459 137 A HA 0.589 4.908 4.320 -0.001 0.000 0.296 137 A C -1.183 176.424 177.584 0.038 0.000 1.039 137 A CA -0.617 51.412 52.037 -0.012 0.000 0.698 137 A CB 0.858 19.865 19.000 0.012 0.000 1.261 137 A HN 0.391 nan 8.150 nan 0.000 0.405 138 L N 1.287 122.514 121.223 0.008 0.000 2.343 138 L HA 0.590 4.929 4.340 -0.001 0.000 0.275 138 L C 0.372 177.193 176.870 -0.081 0.000 1.056 138 L CA -0.452 54.368 54.840 -0.034 0.000 0.804 138 L CB 1.671 43.698 42.059 -0.053 0.000 1.203 138 L HN 0.887 nan 8.230 nan 0.000 0.440 139 E N 2.098 122.234 120.200 -0.107 0.000 2.183 139 E HA 0.404 4.753 4.350 -0.001 0.000 0.271 139 E C -1.529 174.972 176.600 -0.165 0.000 0.919 139 E CA -0.891 55.434 56.400 -0.125 0.000 0.781 139 E CB 2.025 31.670 29.700 -0.093 0.000 1.140 139 E HN 0.324 nan 8.360 nan 0.000 0.402 140 L N 6.854 127.966 121.223 -0.185 0.000 2.265 140 L HA 0.441 4.780 4.340 -0.001 0.000 0.289 140 L C -0.821 175.928 176.870 -0.203 0.000 1.033 140 L CA -0.336 54.356 54.840 -0.248 0.000 0.814 140 L CB 0.726 42.573 42.059 -0.353 0.000 1.203 140 L HN 0.507 nan 8.230 nan 0.000 0.423 141 I N 0.980 121.446 120.570 -0.172 0.000 2.707 141 I HA 0.778 4.947 4.170 -0.001 0.000 0.309 141 I C -0.713 175.353 176.117 -0.085 0.000 1.001 141 I CA -0.562 60.679 61.300 -0.099 0.000 1.129 141 I CB 1.917 39.876 38.000 -0.069 0.000 1.308 141 I HN 0.443 nan 8.210 nan 0.000 0.466 142 D N 1.951 122.346 120.400 -0.009 0.000 2.643 142 D HA 0.771 5.410 4.640 -0.001 0.000 0.283 142 D C -1.792 174.540 176.300 0.054 0.000 1.242 142 D CA -0.454 53.567 54.000 0.035 0.000 0.863 142 D CB 2.577 43.456 40.800 0.132 0.000 1.382 142 D HN 0.936 nan 8.370 nan 0.000 0.444 143 A N 1.135 123.986 122.820 0.052 0.000 2.375 143 A HA 0.578 4.898 4.320 -0.001 0.000 0.295 143 A C -0.047 177.551 177.584 0.024 0.000 1.066 143 A CA -0.439 51.620 52.037 0.037 0.000 0.722 143 A CB 1.445 20.450 19.000 0.008 0.000 1.206 143 A HN 0.382 nan 8.150 nan 0.000 0.435 144 R N 0.358 120.878 120.500 0.033 0.000 2.280 144 R HA 0.190 4.529 4.340 -0.001 0.000 0.195 144 R C -0.149 176.106 176.300 -0.074 0.000 0.935 144 R CA 0.642 56.735 56.100 -0.012 0.000 1.033 144 R CB -0.111 30.190 30.300 0.001 0.000 0.964 144 R HN 0.694 nan 8.270 nan 0.000 0.489 145 C N 0.271 119.541 119.300 -0.050 0.000 2.358 145 C HA 0.377 4.836 4.460 -0.001 0.000 0.342 145 C C 0.165 175.125 174.990 -0.050 0.000 1.234 145 C CA -1.205 57.791 59.018 -0.038 0.000 1.969 145 C CB 0.586 28.337 27.740 0.019 0.000 2.346 145 C HN 0.476 nan 8.230 nan 0.000 0.525 146 H N 1.423 120.502 119.070 0.015 0.000 2.948 146 H HA -0.010 4.546 4.556 -0.001 0.000 0.351 146 H C 1.166 176.501 175.328 0.013 0.000 1.079 146 H CA 0.905 56.962 56.048 0.014 0.000 1.407 146 H CB 0.627 30.396 29.762 0.011 0.000 1.373 146 H HN 0.651 nan 8.280 nan 0.000 0.605 147 N N 1.851 120.636 118.700 0.141 0.000 2.305 147 N HA 0.007 4.746 4.740 -0.001 0.000 0.179 147 N C 0.013 175.563 175.510 0.067 0.000 1.019 147 N CA 0.583 53.679 53.050 0.077 0.000 0.869 147 N CB 0.305 38.820 38.487 0.046 0.000 1.000 147 N HN 0.471 nan 8.380 nan 0.000 0.431 156 R N 0.420 120.942 120.500 0.035 0.000 2.500 156 R HA 0.641 4.980 4.340 -0.001 0.000 0.275 156 R C -0.071 176.236 176.300 0.012 0.000 1.051 156 R CA -0.445 55.677 56.100 0.037 0.000 1.088 156 R CB 1.013 31.334 30.300 0.036 0.000 1.063 156 R HN 0.435 nan 8.270 nan 0.000 0.511 157 K N 1.472 121.877 120.400 0.008 0.000 2.349 157 K HA 0.175 4.495 4.320 -0.001 0.000 0.243 157 K C 0.508 177.033 176.600 -0.124 0.000 1.058 157 K CA -0.734 55.514 56.287 -0.065 0.000 0.871 157 K CB 1.862 34.326 32.500 -0.060 0.000 1.337 157 K HN 0.339 nan 8.250 nan 0.000 0.469 158 V N 1.297 121.039 119.914 -0.286 0.000 2.407 158 V HA -0.186 3.934 4.120 -0.001 0.000 0.248 158 V C 1.633 177.583 176.094 -0.240 0.000 1.055 158 V CA 1.853 63.975 62.300 -0.297 0.000 1.049 158 V CB -0.515 31.083 31.823 -0.375 0.000 0.662 158 V HN 0.690 nan 8.190 nan 0.000 0.455 159 F N 0.794 120.721 119.950 -0.039 0.000 2.216 159 F HA -0.106 4.420 4.527 -0.002 0.000 0.300 159 F C 2.319 178.080 175.800 -0.064 0.000 1.085 159 F CA 1.510 59.471 58.000 -0.064 0.000 1.326 159 F CB -1.001 37.988 39.000 -0.017 0.000 1.027 159 F HN 0.277 nan 8.300 nan 0.000 0.497 160 D N -0.420 120.055 120.400 0.126 0.000 2.117 160 D HA -0.110 4.529 4.640 -0.001 0.000 0.198 160 D C 2.244 178.557 176.300 0.022 0.000 0.982 160 D CA 1.868 55.911 54.000 0.071 0.000 0.828 160 D CB -0.737 40.104 40.800 0.067 0.000 0.967 160 D HN 0.222 nan 8.370 nan 0.000 0.464 161 T N 1.582 116.131 114.554 -0.009 0.000 2.708 161 T HA -0.071 4.278 4.350 -0.001 0.000 0.266 161 T C 2.308 176.985 174.700 -0.038 0.000 1.037 161 T CA 0.580 62.670 62.100 -0.016 0.000 1.146 161 T CB -0.215 68.633 68.868 -0.034 0.000 0.865 161 T HN 0.128 nan 8.240 nan 0.000 0.435 162 I N 1.227 121.728 120.570 -0.115 0.000 2.163 162 I HA -0.195 3.974 4.170 -0.001 0.000 0.243 162 I C 2.733 178.731 176.117 -0.198 0.000 1.085 162 I CA 1.029 62.167 61.300 -0.269 0.000 1.347 162 I CB -0.446 37.223 38.000 -0.552 0.000 1.044 162 I HN 0.180 nan 8.210 nan 0.000 0.408 163 S N -0.069 115.566 115.700 -0.108 0.000 2.374 163 S HA -0.244 4.225 4.470 -0.001 0.000 0.227 163 S C 1.360 176.017 174.600 0.094 0.000 1.037 163 S CA 1.487 59.670 58.200 -0.029 0.000 1.024 163 S CB -0.384 62.805 63.200 -0.017 0.000 0.861 163 S HN 0.419 nan 8.310 nan 0.000 0.456 164 D N 1.612 122.075 120.400 0.106 0.000 2.652 164 D HA 0.051 4.690 4.640 -0.001 0.000 0.247 164 D C 0.198 176.712 176.300 0.357 0.000 1.232 164 D CA -0.112 54.041 54.000 0.255 0.000 0.863 164 D CB -1.341 39.539 40.800 0.134 0.000 1.023 164 D HN 0.121 nan 8.370 nan 0.000 0.474 165 N N 1.075 119.955 118.700 0.299 0.000 2.714 165 N HA -0.321 4.418 4.740 -0.001 0.000 0.252 165 N C 0.142 175.698 175.510 0.075 0.000 1.014 165 N CA 0.964 54.093 53.050 0.130 0.000 0.735 165 N CB -1.460 37.004 38.487 -0.040 0.000 0.924 165 N HN 0.356 nan 8.380 nan 0.000 0.540 166 A N -0.840 122.008 122.820 0.047 0.000 2.748 166 A HA 0.114 4.433 4.320 -0.001 0.000 0.297 166 A C 1.604 179.214 177.584 0.044 0.000 1.508 166 A CA 1.953 54.012 52.037 0.036 0.000 0.799 166 A CB -2.123 16.919 19.000 0.070 0.000 1.011 166 A HN 2.316 nan 8.150 nan 0.000 0.500 167 A N -2.599 120.257 122.820 0.060 0.000 2.899 167 A HA -0.226 4.093 4.320 -0.001 0.000 0.257 167 A C 0.293 177.901 177.584 0.040 0.000 1.335 167 A CA 1.185 53.255 52.037 0.055 0.000 0.924 167 A CB -2.468 16.545 19.000 0.022 0.000 1.105 167 A HN 1.718 nan 8.150 nan 0.000 0.765 168 N N -0.593 118.126 118.700 0.032 0.000 2.454 168 N HA 0.514 5.253 4.740 -0.001 0.000 0.254 168 N C 0.962 176.486 175.510 0.022 0.000 1.228 168 N CA 0.942 53.990 53.050 -0.004 0.000 0.900 168 N CB 1.132 39.596 38.487 -0.039 0.000 1.089 168 N HN 1.033 nan 8.380 nan 0.000 0.449 169 A N 0.468 123.301 122.820 0.021 0.000 1.570 169 A HA 0.476 4.795 4.320 -0.001 0.000 0.212 169 A C 0.525 178.209 177.584 0.167 0.000 1.855 169 A CA 0.603 52.729 52.037 0.147 0.000 1.415 169 A CB -0.104 18.998 19.000 0.171 0.000 1.376 169 A HN 0.650 nan 8.150 nan 0.000 0.370 170 G N -0.801 108.000 108.800 0.002 0.000 2.660 170 G HA2 0.572 4.532 3.960 -0.001 0.000 0.294 170 G HA3 0.572 4.532 3.960 -0.001 0.000 0.294 170 G C -1.745 173.075 174.900 -0.133 0.000 1.369 170 G CA -0.321 44.807 45.100 0.047 0.000 0.912 170 G HN 0.710 nan 8.290 nan 0.000 0.479 171 V N 1.061 120.854 119.914 -0.202 0.000 2.686 171 V HA 0.542 4.661 4.120 -0.001 0.000 0.306 171 V C -0.693 175.326 176.094 -0.124 0.000 1.065 171 V CA -0.548 61.556 62.300 -0.327 0.000 0.894 171 V CB 1.829 33.141 31.823 -0.852 0.000 1.004 171 V HN 0.681 nan 8.190 nan 0.000 0.424 172 I N 5.371 125.910 120.570 -0.052 0.000 2.439 172 I HA 0.458 4.627 4.170 -0.001 0.000 0.283 172 I C -0.608 175.524 176.117 0.026 0.000 1.023 172 I CA -0.321 60.994 61.300 0.025 0.000 1.100 172 I CB 1.591 39.594 38.000 0.005 0.000 1.238 172 I HN 0.325 nan 8.210 nan 0.000 0.445 173 L N 5.567 126.829 121.223 0.065 0.000 2.357 173 L HA 0.922 5.262 4.340 -0.001 0.000 0.273 173 L C 0.648 177.521 176.870 0.005 0.000 1.080 173 L CA -0.323 54.538 54.840 0.035 0.000 0.803 173 L CB 1.496 43.596 42.059 0.068 0.000 1.174 173 L HN 0.799 nan 8.230 nan 0.000 0.443 174 G N -0.126 108.644 108.800 -0.051 0.000 2.430 174 G HA2 0.538 4.497 3.960 -0.001 0.000 0.300 174 G HA3 0.538 4.497 3.960 -0.001 0.000 0.300 174 G C -0.531 174.297 174.900 -0.119 0.000 1.330 174 G CA 0.172 45.238 45.100 -0.058 0.000 0.813 174 G HN 1.018 nan 8.290 nan 0.000 0.487 175 G N -0.530 108.216 108.800 -0.090 0.000 2.512 175 G HA2 0.081 4.040 3.960 -0.001 0.000 0.240 175 G HA3 0.081 4.040 3.960 -0.001 0.000 0.240 175 G C 0.173 175.019 174.900 -0.091 0.000 1.246 175 G CA 0.497 45.538 45.100 -0.099 0.000 0.919 175 G HN 1.208 nan 8.290 nan 0.000 0.577 176 R N 1.817 122.261 120.500 -0.092 0.000 2.229 176 R HA 0.522 4.861 4.340 -0.001 0.000 0.332 176 R C -2.250 174.004 176.300 -0.077 0.000 0.989 176 R CA -1.607 54.454 56.100 -0.065 0.000 0.842 176 R CB 1.410 31.694 30.300 -0.027 0.000 1.119 176 R HN 0.450 nan 8.270 nan 0.000 0.456 177 P HA 0.178 nan 4.420 nan 0.000 0.280 177 P C -0.634 176.705 177.300 0.066 0.000 1.244 177 P CA -0.188 62.867 63.100 -0.075 0.000 0.784 177 P CB 0.973 32.498 31.700 -0.291 0.000 0.913 178 I N -0.962 119.709 120.570 0.168 0.000 2.828 178 I HA 0.578 4.747 4.170 -0.001 0.000 0.302 178 I C -0.378 175.847 176.117 0.180 0.000 1.101 178 I CA -1.588 59.820 61.300 0.180 0.000 1.031 178 I CB 2.144 40.185 38.000 0.068 0.000 1.231 178 I HN -0.100 nan 8.210 nan 0.000 0.427 179 K N 3.842 124.280 120.400 0.063 0.000 2.295 179 K HA 0.261 4.580 4.320 -0.001 0.000 0.270 179 K C -1.736 174.848 176.600 -0.027 0.000 1.011 179 K CA -2.052 54.180 56.287 -0.090 0.000 0.953 179 K CB 0.698 33.149 32.500 -0.081 0.000 0.956 179 K HN 0.440 nan 8.250 nan 0.000 0.477 180 P HA -0.191 nan 4.420 nan 0.000 0.219 180 P C 0.525 177.912 177.300 0.145 0.000 1.146 180 P CA 1.377 64.445 63.100 -0.053 0.000 0.808 180 P CB 0.212 31.770 31.700 -0.236 0.000 0.779 181 D N -0.428 120.070 120.400 0.164 0.000 2.340 181 D HA -0.095 4.544 4.640 -0.001 0.000 0.220 181 D C 1.658 178.039 176.300 0.134 0.000 1.039 181 D CA 0.241 54.363 54.000 0.203 0.000 0.866 181 D CB -0.314 40.584 40.800 0.163 0.000 0.913 181 D HN 0.048 nan 8.370 nan 0.000 0.523 182 E N 0.428 120.689 120.200 0.101 0.000 2.110 182 E HA -0.017 4.332 4.350 -0.001 0.000 0.193 182 E C 0.493 177.144 176.600 0.085 0.000 0.988 182 E CA 1.047 57.495 56.400 0.080 0.000 0.804 182 E CB -0.042 29.698 29.700 0.067 0.000 0.745 182 E HN 0.537 nan 8.360 nan 0.000 0.458 183 L N -3.309 117.976 121.223 0.103 0.000 2.720 183 L HA 0.489 4.829 4.340 -0.001 0.000 0.261 183 L C -0.992 175.960 176.870 0.137 0.000 1.046 183 L CA -1.247 53.656 54.840 0.105 0.000 0.886 183 L CB 0.749 42.859 42.059 0.086 0.000 1.493 183 L HN -0.362 nan 8.230 nan 0.000 0.407 184 D N 0.767 121.252 120.400 0.143 0.000 2.342 184 D HA 0.250 4.889 4.640 -0.001 0.000 0.260 184 D C 0.997 177.363 176.300 0.109 0.000 1.278 184 D CA 0.251 54.349 54.000 0.163 0.000 0.910 184 D CB 0.777 41.703 40.800 0.210 0.000 1.079 184 D HN 0.682 nan 8.370 nan 0.000 0.496 185 L N 3.739 124.999 121.223 0.062 0.000 2.191 185 L HA -0.137 4.202 4.340 -0.001 0.000 0.212 185 L C 2.392 179.139 176.870 -0.204 0.000 1.103 185 L CA 0.707 55.517 54.840 -0.049 0.000 0.769 185 L CB -0.259 41.794 42.059 -0.010 0.000 0.908 185 L HN 0.359 nan 8.230 nan 0.000 0.438 186 R N -0.665 119.659 120.500 -0.293 0.000 2.127 186 R HA -0.182 4.157 4.340 -0.001 0.000 0.238 186 R C 1.483 177.472 176.300 -0.519 0.000 1.134 186 R CA 1.690 57.515 56.100 -0.458 0.000 0.975 186 R CB -0.236 29.790 30.300 -0.458 0.000 0.865 186 R HN 0.426 nan 8.270 nan 0.000 0.447 187 W N 0.473 121.696 121.300 -0.128 0.000 3.239 187 W HA 0.305 4.965 4.660 -0.001 0.000 0.348 187 W C -0.073 176.388 176.519 -0.096 0.000 1.183 187 W CA -0.806 56.480 57.345 -0.099 0.000 1.819 187 W CB 0.331 29.760 29.460 -0.051 0.000 1.091 187 W HN -0.133 nan 8.180 nan 0.000 0.629 188 I N 1.780 122.365 120.570 0.025 0.000 2.752 188 I HA -0.093 4.077 4.170 -0.001 0.000 0.289 188 I C 0.674 176.749 176.117 -0.070 0.000 1.197 188 I CA 1.131 62.440 61.300 0.015 0.000 1.432 188 I CB 0.261 38.259 38.000 -0.002 0.000 1.359 188 I HN -0.215 nan 8.210 nan 0.000 0.571 189 S N 4.246 119.995 115.700 0.081 0.000 2.599 189 S HA 0.906 5.375 4.470 -0.001 0.000 0.287 189 S C -0.718 173.976 174.600 0.157 0.000 1.105 189 S CA -0.733 57.526 58.200 0.098 0.000 0.899 189 S CB 2.224 65.499 63.200 0.125 0.000 1.100 189 S HN 0.771 nan 8.310 nan 0.000 0.482 190 A N 1.392 124.294 122.820 0.138 0.000 2.572 190 A HA 0.796 5.116 4.320 -0.001 0.000 0.295 190 A C -1.902 175.654 177.584 -0.047 0.000 1.072 190 A CA -0.700 51.303 52.037 -0.057 0.000 0.691 190 A CB 0.944 19.674 19.000 -0.450 0.000 1.291 190 A HN 0.685 nan 8.150 nan 0.000 0.404 191 L N 2.171 123.366 121.223 -0.048 0.000 2.325 191 L HA 0.554 4.893 4.340 -0.001 0.000 0.281 191 L C -0.083 176.749 176.870 -0.063 0.000 1.004 191 L CA -0.207 54.584 54.840 -0.081 0.000 0.823 191 L CB 1.756 43.779 42.059 -0.059 0.000 1.236 191 L HN 0.805 nan 8.230 nan 0.000 0.415 192 M N 4.102 123.630 119.600 -0.119 0.000 2.063 192 M HA 0.384 4.863 4.480 -0.001 0.000 0.348 192 M C -1.531 174.754 176.300 -0.024 0.000 1.180 192 M CA -0.348 54.952 55.300 -0.000 0.000 1.059 192 M CB 0.522 33.123 32.600 0.001 0.000 1.544 192 M HN 0.426 nan 8.290 nan 0.000 0.447 193 Y N 3.830 124.181 120.300 0.085 0.000 2.323 193 Y HA 0.470 5.019 4.550 -0.002 0.000 0.331 193 Y C 0.128 175.997 175.900 -0.051 0.000 1.092 193 Y CA -0.465 57.653 58.100 0.031 0.000 1.150 193 Y CB 1.068 39.561 38.460 0.055 0.000 1.200 193 Y HN 0.562 nan 8.280 nan 0.000 0.472 194 R N 3.075 123.545 120.500 -0.051 0.000 2.476 194 R HA 0.272 4.612 4.340 -0.001 0.000 0.305 194 R C -0.677 175.496 176.300 -0.211 0.000 0.965 194 R CA -0.488 55.377 56.100 -0.391 0.000 0.867 194 R CB 0.485 30.415 30.300 -0.616 0.000 1.176 194 R HN 0.900 nan 8.270 nan 0.000 0.447 195 N N 2.930 121.512 118.700 -0.197 0.000 2.721 195 N HA -0.215 4.524 4.740 -0.001 0.000 0.249 195 N C 0.504 175.994 175.510 -0.034 0.000 1.072 195 N CA 1.682 54.672 53.050 -0.099 0.000 0.710 195 N CB -1.039 37.384 38.487 -0.106 0.000 0.993 195 N HN 1.098 nan 8.380 nan 0.000 0.547 196 G N -3.082 105.726 108.800 0.014 0.000 2.175 196 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.244 196 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.244 196 G C -0.128 174.872 174.900 0.167 0.000 0.982 196 G CA 0.262 45.393 45.100 0.053 0.000 0.641 196 G HN 0.509 nan 8.290 nan 0.000 0.527 197 V N 1.787 121.786 119.914 0.141 0.000 2.540 197 V HA 0.523 4.642 4.120 -0.001 0.000 0.302 197 V C 0.768 176.841 176.094 -0.035 0.000 1.035 197 V CA -0.955 61.384 62.300 0.065 0.000 0.873 197 V CB 1.868 33.685 31.823 -0.009 0.000 0.992 197 V HN 0.303 nan 8.190 nan 0.000 0.428 198 I N 4.261 124.701 120.570 -0.218 0.000 2.581 198 I HA 0.097 4.266 4.170 -0.001 0.000 0.285 198 I C 1.199 177.201 176.117 -0.192 0.000 1.129 198 I CA 0.281 61.340 61.300 -0.402 0.000 1.397 198 I CB 0.547 38.264 38.000 -0.472 0.000 1.399 198 I HN 0.720 nan 8.210 nan 0.000 0.537 199 E N 4.733 124.844 120.200 -0.148 0.000 2.290 199 E HA 0.142 4.491 4.350 -0.001 0.000 0.197 199 E C 0.127 176.682 176.600 -0.075 0.000 0.948 199 E CA 0.622 56.971 56.400 -0.085 0.000 0.895 199 E CB 0.687 30.358 29.700 -0.049 0.000 0.865 199 E HN 0.573 nan 8.360 nan 0.000 0.486 200 E N 0.406 120.553 120.200 -0.089 0.000 2.413 200 E HA 0.331 4.681 4.350 -0.001 0.000 0.277 200 E C -0.436 176.109 176.600 -0.091 0.000 0.958 200 E CA -0.369 55.987 56.400 -0.075 0.000 0.779 200 E CB 2.192 31.856 29.700 -0.060 0.000 1.278 200 E HN 0.054 nan 8.360 nan 0.000 0.456 201 T N -2.062 112.457 114.554 -0.058 0.000 2.901 201 T HA 0.909 5.258 4.350 -0.001 0.000 0.293 201 T C 0.037 174.753 174.700 0.027 0.000 1.084 201 T CA -0.630 61.451 62.100 -0.031 0.000 1.008 201 T CB 2.294 71.147 68.868 -0.024 0.000 1.170 201 T HN 0.568 nan 8.240 nan 0.000 0.509 202 G N -0.180 108.685 108.800 0.107 0.000 2.576 202 G HA2 0.569 4.528 3.960 -0.001 0.000 0.290 202 G HA3 0.569 4.528 3.960 -0.001 0.000 0.290 202 G C -1.920 173.134 174.900 0.256 0.000 1.442 202 G CA -0.642 44.586 45.100 0.214 0.000 0.792 202 G HN 0.986 nan 8.290 nan 0.000 0.491 203 V N 0.556 120.514 119.914 0.072 0.000 2.680 203 V HA 0.608 4.727 4.120 -0.001 0.000 0.309 203 V C 1.305 177.044 176.094 -0.591 0.000 1.052 203 V CA 0.106 62.265 62.300 -0.234 0.000 0.908 203 V CB 1.394 33.102 31.823 -0.190 0.000 1.001 203 V HN 1.394 nan 8.190 nan 0.000 0.431 204 A N 3.150 125.360 122.820 -1.017 0.000 2.024 204 A HA -0.061 4.259 4.320 -0.001 0.000 0.220 204 A C 2.192 179.485 177.584 -0.486 0.000 1.164 204 A CA 2.015 53.421 52.037 -1.052 0.000 0.643 204 A CB -0.446 18.062 19.000 -0.820 0.000 0.806 204 A HN 1.304 nan 8.150 nan 0.000 0.451 205 A N -0.420 122.109 122.820 -0.485 0.000 2.076 205 A HA 0.113 4.432 4.320 -0.001 0.000 0.220 205 A C 2.261 179.705 177.584 -0.234 0.000 1.160 205 A CA 1.630 53.435 52.037 -0.385 0.000 0.653 205 A CB -1.226 17.447 19.000 -0.546 0.000 0.801 205 A HN 0.791 nan 8.150 nan 0.000 0.455 206 G N -0.789 107.894 108.800 -0.195 0.000 2.501 206 G HA2 0.080 4.039 3.960 -0.001 0.000 0.220 206 G HA3 0.080 4.039 3.960 -0.001 0.000 0.220 206 G C 0.532 175.419 174.900 -0.022 0.000 1.114 206 G CA 0.896 45.950 45.100 -0.076 0.000 0.757 206 G HN 0.333 nan 8.290 nan 0.000 0.559 207 V N 2.028 121.934 119.914 -0.013 0.000 2.299 207 V HA 0.277 4.396 4.120 -0.001 0.000 0.255 207 V C 0.780 176.866 176.094 -0.014 0.000 1.100 207 V CA -0.307 62.010 62.300 0.027 0.000 0.938 207 V CB -0.072 31.821 31.823 0.118 0.000 1.139 207 V HN 0.430 nan 8.190 nan 0.000 0.490 208 L N 3.722 124.920 121.223 -0.042 0.000 4.001 208 L HA -0.360 3.979 4.340 -0.001 0.000 0.413 208 L C 1.109 177.959 176.870 -0.034 0.000 1.185 208 L CA 0.780 55.586 54.840 -0.057 0.000 0.963 208 L CB -2.385 39.626 42.059 -0.079 0.000 1.976 208 L HN 0.878 nan 8.230 nan 0.000 0.939 209 N N -2.919 115.752 118.700 -0.049 0.000 2.924 209 N HA -0.237 4.502 4.740 -0.001 0.000 0.210 209 N C 0.307 175.810 175.510 -0.013 0.000 0.902 209 N CA 1.682 54.702 53.050 -0.050 0.000 1.061 209 N CB -0.516 37.956 38.487 -0.025 0.000 0.985 209 N HN 0.667 nan 8.380 nan 0.000 0.600 210 H N -1.139 117.884 119.070 -0.077 0.000 3.128 210 H HA 0.160 4.715 4.556 -0.001 0.000 0.336 210 H C -2.501 172.824 175.328 -0.005 0.000 1.026 210 H CA -1.440 54.582 56.048 -0.042 0.000 1.376 210 H CB 1.676 31.424 29.762 -0.023 0.000 1.882 210 H HN -0.203 nan 8.280 nan 0.000 0.479 211 P HA -0.044 nan 4.420 nan 0.000 0.228 211 P C 0.830 178.318 177.300 0.313 0.000 1.151 211 P CA 1.033 64.272 63.100 0.231 0.000 0.770 211 P CB 0.193 32.017 31.700 0.207 0.000 0.786 212 A N -0.489 122.554 122.820 0.372 0.000 2.147 212 A HA -0.014 4.305 4.320 -0.001 0.000 0.211 212 A C 2.064 179.518 177.584 -0.216 0.000 1.160 212 A CA 0.371 52.263 52.037 -0.241 0.000 0.781 212 A CB -0.885 18.008 19.000 -0.178 0.000 0.842 212 A HN 0.045 nan 8.150 nan 0.000 0.475 213 N N 1.091 119.756 118.700 -0.058 0.000 2.137 213 N HA -0.154 4.585 4.740 -0.001 0.000 0.190 213 N C 1.812 177.304 175.510 -0.030 0.000 1.017 213 N CA 1.615 54.619 53.050 -0.076 0.000 0.859 213 N CB -0.682 37.780 38.487 -0.042 0.000 1.002 213 N HN 0.476 nan 8.380 nan 0.000 0.428 214 G N 0.520 109.306 108.800 -0.023 0.000 2.450 214 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.220 214 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.220 214 G C 1.694 176.674 174.900 0.134 0.000 1.130 214 G CA 0.857 45.992 45.100 0.058 0.000 0.760 214 G HN 0.222 nan 8.290 nan 0.000 0.557 215 V N 1.382 121.264 119.914 -0.053 0.000 2.358 215 V HA -0.105 4.014 4.120 -0.001 0.000 0.246 215 V C 3.281 179.334 176.094 -0.067 0.000 1.047 215 V CA 1.977 64.217 62.300 -0.101 0.000 1.035 215 V CB -0.867 30.768 31.823 -0.313 0.000 0.658 215 V HN 0.463 nan 8.190 nan 0.000 0.452 216 A N -0.783 121.997 122.820 -0.067 0.000 1.898 216 A HA -0.261 4.059 4.320 -0.001 0.000 0.216 216 A C 1.965 179.547 177.584 -0.005 0.000 1.181 216 A CA 1.747 53.751 52.037 -0.054 0.000 0.620 216 A CB -0.927 18.030 19.000 -0.071 0.000 0.819 216 A HN 0.740 nan 8.150 nan 0.000 0.442 217 W N 0.545 121.773 121.300 -0.119 0.000 2.338 217 W HA -0.201 4.459 4.660 -0.001 0.000 0.304 217 W C 1.677 178.119 176.519 -0.129 0.000 1.212 217 W CA 1.934 59.222 57.345 -0.095 0.000 1.264 217 W CB -0.310 29.115 29.460 -0.059 0.000 1.142 217 W HN 0.299 nan 8.180 nan 0.000 0.512 218 L N 1.859 123.045 121.223 -0.061 0.000 2.017 218 L HA -0.031 4.308 4.340 -0.001 0.000 0.208 218 L C 2.518 179.080 176.870 -0.513 0.000 1.073 218 L CA 2.934 57.520 54.840 -0.424 0.000 0.745 218 L CB -1.568 40.399 42.059 -0.154 0.000 0.894 218 L HN 0.079 nan 8.230 nan 0.000 0.432 219 A N -0.239 122.394 122.820 -0.310 0.000 1.948 219 A HA -0.258 4.061 4.320 -0.001 0.000 0.220 219 A C 2.070 179.482 177.584 -0.287 0.000 1.177 219 A CA 2.090 53.967 52.037 -0.266 0.000 0.636 219 A CB -0.870 18.031 19.000 -0.164 0.000 0.815 219 A HN 0.655 nan 8.150 nan 0.000 0.449 220 N N -0.169 118.346 118.700 -0.308 0.000 2.270 220 N HA -0.081 4.658 4.740 -0.001 0.000 0.181 220 N C 1.502 176.779 175.510 -0.387 0.000 1.016 220 N CA 1.073 53.945 53.050 -0.297 0.000 0.870 220 N CB -0.218 38.123 38.487 -0.243 0.000 0.979 220 N HN 0.380 nan 8.380 nan 0.000 0.431 221 K N 0.938 120.981 120.400 -0.595 0.000 2.097 221 K HA 0.059 4.378 4.320 -0.001 0.000 0.205 221 K C 1.963 178.335 176.600 -0.380 0.000 1.050 221 K CA 0.483 56.414 56.287 -0.594 0.000 0.938 221 K CB -0.278 31.648 32.500 -0.956 0.000 0.718 221 K HN 0.271 nan 8.250 nan 0.000 0.442 222 L N 0.286 121.267 121.223 -0.404 0.000 2.418 222 L HA 0.045 4.384 4.340 -0.001 0.000 0.218 222 L C 2.414 179.232 176.870 -0.086 0.000 1.125 222 L CA 0.337 55.065 54.840 -0.187 0.000 0.835 222 L CB -0.511 41.352 42.059 -0.328 0.000 0.953 222 L HN 0.013 nan 8.230 nan 0.000 0.454 223 A N 1.371 124.085 122.820 -0.177 0.000 1.892 223 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 223 A C 0.019 177.500 177.584 -0.171 0.000 1.188 223 A CA 1.720 53.666 52.037 -0.151 0.000 0.631 223 A CB -1.788 17.118 19.000 -0.157 0.000 0.822 223 A HN 0.276 nan 8.150 nan 0.000 0.447 224 P HA -0.139 nan 4.420 nan 0.000 0.219 224 P C 0.248 177.309 177.300 -0.399 0.000 1.146 224 P CA 0.988 63.851 63.100 -0.394 0.000 0.808 224 P CB -0.186 31.160 31.700 -0.590 0.000 0.779 225 Y N -1.528 118.724 120.300 -0.079 0.000 2.470 225 Y HA 0.149 4.697 4.550 -0.002 0.000 0.284 225 Y C 0.621 176.495 175.900 -0.042 0.000 1.188 225 Y CA -0.428 57.642 58.100 -0.050 0.000 1.269 225 Y CB -1.040 37.393 38.460 -0.045 0.000 1.094 225 Y HN -0.085 nan 8.280 nan 0.000 0.518 226 D N 0.223 120.645 120.400 0.036 0.000 2.708 226 D HA -0.162 4.477 4.640 -0.001 0.000 0.236 226 D C -1.122 175.196 176.300 0.030 0.000 1.146 226 D CA 0.440 54.450 54.000 0.017 0.000 0.662 226 D CB -0.953 39.858 40.800 0.019 0.000 1.059 226 D HN 0.060 nan 8.370 nan 0.000 0.428 227 V N 0.881 120.813 119.914 0.030 0.000 2.604 227 V HA 0.569 4.689 4.120 -0.001 0.000 0.305 227 V C 0.454 176.525 176.094 -0.039 0.000 1.043 227 V CA -0.623 61.685 62.300 0.013 0.000 0.888 227 V CB 1.930 33.770 31.823 0.028 0.000 0.995 227 V HN 0.277 nan 8.190 nan 0.000 0.429 228 Q N 4.058 123.839 119.800 -0.032 0.000 2.458 228 Q HA 0.761 5.101 4.340 -0.001 0.000 0.282 228 Q C -1.411 174.568 176.000 -0.035 0.000 1.106 228 Q CA -1.057 54.714 55.803 -0.055 0.000 0.814 228 Q CB 2.347 31.063 28.738 -0.036 0.000 1.425 228 Q HN 0.585 nan 8.270 nan 0.000 0.437 229 L N 2.310 123.503 121.223 -0.049 0.000 2.369 229 L HA 0.254 4.593 4.340 -0.001 0.000 0.279 229 L C 0.137 177.022 176.870 0.025 0.000 1.108 229 L CA -0.458 54.386 54.840 0.007 0.000 0.852 229 L CB 0.258 42.308 42.059 -0.015 0.000 1.169 229 L HN 0.554 nan 8.230 nan 0.000 0.452 230 E N 2.320 122.550 120.200 0.050 0.000 2.319 230 E HA 0.382 4.731 4.350 -0.001 0.000 0.268 230 E C -0.019 176.599 176.600 0.031 0.000 1.050 230 E CA -0.547 55.872 56.400 0.032 0.000 0.878 230 E CB 1.465 31.182 29.700 0.029 0.000 1.066 230 E HN 0.615 nan 8.360 nan 0.000 0.406 231 A N 0.667 123.500 122.820 0.021 0.000 2.540 231 A HA 0.370 4.689 4.320 -0.001 0.000 0.239 231 A C 1.286 178.881 177.584 0.018 0.000 1.061 231 A CA 0.937 52.986 52.037 0.021 0.000 0.758 231 A CB -0.443 18.566 19.000 0.015 0.000 0.991 231 A HN 0.803 nan 8.150 nan 0.000 0.502 232 G N 0.847 109.661 108.800 0.024 0.000 2.217 232 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.246 232 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.246 232 G C 0.358 175.263 174.900 0.008 0.000 0.990 232 G CA 0.522 45.629 45.100 0.011 0.000 0.627 232 G HN 0.953 nan 8.290 nan 0.000 0.522 233 Q N -0.128 119.690 119.800 0.030 0.000 2.421 233 Q HA 0.554 4.893 4.340 -0.001 0.000 0.255 233 Q C 0.182 176.229 176.000 0.079 0.000 1.013 233 Q CA 0.188 56.019 55.803 0.046 0.000 0.895 233 Q CB 0.945 29.732 28.738 0.082 0.000 1.271 233 Q HN 0.497 nan 8.270 nan 0.000 0.460 234 I N 3.007 123.636 120.570 0.099 0.000 2.339 234 I HA 0.257 4.427 4.170 -0.001 0.000 0.290 234 I C -0.628 175.611 176.117 0.204 0.000 0.994 234 I CA -0.568 60.825 61.300 0.155 0.000 1.191 234 I CB 1.099 39.204 38.000 0.175 0.000 1.343 234 I HN 0.341 nan 8.210 nan 0.000 0.458 235 I N 7.420 128.130 120.570 0.234 0.000 2.354 235 I HA 0.295 4.464 4.170 -0.001 0.000 0.286 235 I C -0.323 175.974 176.117 0.300 0.000 1.007 235 I CA -0.722 60.730 61.300 0.254 0.000 1.167 235 I CB 1.185 39.311 38.000 0.211 0.000 1.320 235 I HN 0.337 nan 8.210 nan 0.000 0.458 236 L N 5.219 126.587 121.223 0.240 0.000 2.313 236 L HA 0.387 4.726 4.340 -0.001 0.000 0.282 236 L C 1.495 178.509 176.870 0.239 0.000 1.092 236 L CA 0.466 55.439 54.840 0.222 0.000 0.831 236 L CB 1.318 43.458 42.059 0.134 0.000 1.159 236 L HN 0.761 nan 8.230 nan 0.000 0.442 237 G N 1.682 110.661 108.800 0.298 0.000 2.683 237 G HA2 0.457 4.416 3.960 -0.001 0.000 0.213 237 G HA3 0.457 4.416 3.960 -0.001 0.000 0.213 237 G C 0.557 175.566 174.900 0.182 0.000 1.142 237 G CA 0.602 45.861 45.100 0.264 0.000 0.793 237 G HN 0.995 nan 8.290 nan 0.000 0.534 238 G N -1.329 107.573 108.800 0.169 0.000 2.335 238 G HA2 0.297 4.256 3.960 -0.001 0.000 0.592 238 G HA3 0.297 4.256 3.960 -0.001 0.000 0.592 238 G C -0.738 174.236 174.900 0.124 0.000 1.442 238 G CA -0.053 45.116 45.100 0.115 0.000 0.976 238 G HN 0.651 nan 8.290 nan 0.000 0.652 239 S N -0.674 115.054 115.700 0.046 0.000 2.513 239 S HA 0.641 5.111 4.470 -0.001 0.000 0.276 239 S C 1.086 175.708 174.600 0.037 0.000 1.254 239 S CA -0.078 58.094 58.200 -0.046 0.000 1.053 239 S CB 0.095 63.239 63.200 -0.093 0.000 0.958 239 S HN 1.265 nan 8.310 nan 0.000 0.491 240 F N 2.156 122.099 119.950 -0.011 0.000 2.693 240 F HA 0.342 4.868 4.527 -0.002 0.000 0.303 240 F C 0.850 176.623 175.800 -0.044 0.000 1.097 240 F CA -0.681 57.299 58.000 -0.033 0.000 1.330 240 F CB -0.654 38.324 39.000 -0.038 0.000 1.067 240 F HN 0.441 nan 8.300 nan 0.000 0.565 241 T N -1.938 112.541 114.554 -0.125 0.000 2.907 241 T HA 0.507 4.856 4.350 -0.001 0.000 0.292 241 T C -0.336 174.317 174.700 -0.077 0.000 1.043 241 T CA -1.077 60.966 62.100 -0.095 0.000 1.003 241 T CB 1.974 70.748 68.868 -0.156 0.000 1.084 241 T HN 0.165 nan 8.240 nan 0.000 0.483 242 R N 1.685 122.154 120.500 -0.052 0.000 2.623 242 R HA 0.302 4.642 4.340 -0.001 0.000 0.271 242 R C -2.377 173.888 176.300 -0.058 0.000 1.043 242 R CA -1.159 54.913 56.100 -0.047 0.000 1.083 242 R CB -0.124 30.155 30.300 -0.035 0.000 0.974 242 R HN 0.464 nan 8.270 nan 0.000 0.436 243 P HA 0.008 nan 4.420 nan 0.000 0.268 243 P C -0.949 176.323 177.300 -0.047 0.000 1.205 243 P CA -0.023 63.036 63.100 -0.069 0.000 0.771 243 P CB 0.691 32.348 31.700 -0.071 0.000 0.858 244 V N 5.682 125.575 119.914 -0.035 0.000 2.444 244 V HA 0.318 4.437 4.120 -0.001 0.000 0.294 244 V C -2.208 173.899 176.094 0.021 0.000 1.022 244 V CA -2.226 60.090 62.300 0.026 0.000 0.850 244 V CB 1.688 33.585 31.823 0.124 0.000 0.992 244 V HN 0.483 nan 8.190 nan 0.000 0.426 245 P HA 0.159 nan 4.420 nan 0.000 0.264 245 P C -0.693 176.606 177.300 -0.003 0.000 1.183 245 P CA 0.302 63.377 63.100 -0.041 0.000 0.763 245 P CB 0.527 32.204 31.700 -0.038 0.000 0.807 246 A N 4.079 126.783 122.820 -0.193 0.000 2.303 246 A HA 0.684 5.004 4.320 -0.001 0.000 0.320 246 A C -0.154 177.191 177.584 -0.399 0.000 1.192 246 A CA -0.457 51.339 52.037 -0.402 0.000 0.821 246 A CB 0.577 18.811 19.000 -1.277 0.000 1.188 246 A HN 0.419 nan 8.150 nan 0.000 0.492 247 R N 1.009 121.367 120.500 -0.238 0.000 2.854 247 R HA 0.478 4.817 4.340 -0.001 0.000 0.271 247 R C -0.346 175.944 176.300 -0.016 0.000 0.996 247 R CA -0.871 55.164 56.100 -0.109 0.000 0.961 247 R CB 1.256 31.523 30.300 -0.054 0.000 1.182 247 R HN 0.749 nan 8.270 nan 0.000 0.479 248 K N 0.642 121.072 120.400 0.050 0.000 2.484 248 K HA 0.158 4.477 4.320 -0.001 0.000 0.280 248 K C 0.492 177.150 176.600 0.098 0.000 1.013 248 K CA 1.546 57.904 56.287 0.118 0.000 1.029 248 K CB 0.044 32.600 32.500 0.094 0.000 0.902 248 K HN 0.751 nan 8.250 nan 0.000 0.481 249 G N 3.070 111.952 108.800 0.136 0.000 2.213 249 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.236 249 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.236 249 G C -0.443 174.512 174.900 0.092 0.000 0.991 249 G CA 0.051 45.207 45.100 0.093 0.000 0.629 249 G HN 0.698 nan 8.290 nan 0.000 0.517 250 D N 1.577 122.056 120.400 0.131 0.000 2.389 250 D HA 0.526 5.165 4.640 -0.001 0.000 0.247 250 D C 0.451 176.852 176.300 0.168 0.000 1.128 250 D CA 0.718 54.759 54.000 0.068 0.000 0.884 250 D CB 1.137 41.953 40.800 0.027 0.000 1.194 250 D HN 0.111 nan 8.370 nan 0.000 0.441 251 T N 2.373 116.935 114.554 0.014 0.000 2.824 251 T HA 0.467 4.816 4.350 -0.001 0.000 0.280 251 T C -0.215 174.460 174.700 -0.042 0.000 0.995 251 T CA -0.430 61.720 62.100 0.084 0.000 1.009 251 T CB 0.412 69.309 68.868 0.049 0.000 0.955 251 T HN 0.081 nan 8.240 nan 0.000 0.452 252 F N 1.574 121.619 119.950 0.158 0.000 2.508 252 F HA 0.490 5.016 4.527 -0.001 0.000 0.325 252 F C 0.354 176.260 175.800 0.177 0.000 1.090 252 F CA -0.844 57.253 58.000 0.161 0.000 0.945 252 F CB 1.617 40.709 39.000 0.154 0.000 1.156 252 F HN 0.610 nan 8.300 nan 0.000 0.463 253 H N 1.787 121.015 119.070 0.262 0.000 2.924 253 H HA 0.636 5.191 4.556 -0.001 0.000 0.333 253 H C -1.823 173.665 175.328 0.267 0.000 0.979 253 H CA -0.571 55.589 56.048 0.187 0.000 1.326 253 H CB 1.330 31.108 29.762 0.027 0.000 1.600 253 H HN 0.378 nan 8.280 nan 0.000 0.520 254 V N 4.978 124.927 119.914 0.058 0.000 2.347 254 V HA 0.159 4.278 4.120 -0.001 0.000 0.280 254 V C -0.213 175.950 176.094 0.114 0.000 1.021 254 V CA -0.722 61.652 62.300 0.123 0.000 0.847 254 V CB 1.218 33.079 31.823 0.063 0.000 0.990 254 V HN 0.783 nan 8.190 nan 0.000 0.444 255 D N 3.583 124.119 120.400 0.226 0.000 2.359 255 D HA 0.250 4.889 4.640 -0.001 0.000 0.230 255 D C -0.163 176.245 176.300 0.179 0.000 1.118 255 D CA -0.232 53.934 54.000 0.277 0.000 0.844 255 D CB 0.867 41.912 40.800 0.407 0.000 1.059 255 D HN 0.546 nan 8.370 nan 0.000 0.493 256 Y N 2.904 123.283 120.300 0.131 0.000 2.645 256 Y HA 0.274 4.824 4.550 -0.000 0.000 0.307 256 Y C 1.908 177.878 175.900 0.117 0.000 1.151 256 Y CA -0.028 58.154 58.100 0.138 0.000 1.291 256 Y CB 0.424 38.956 38.460 0.121 0.000 1.135 256 Y HN 0.684 nan 8.280 nan 0.000 0.523 257 G N 2.199 111.140 108.800 0.235 0.000 2.622 257 G HA2 -0.523 3.436 3.960 -0.001 0.000 0.307 257 G HA3 -0.523 3.436 3.960 -0.001 0.000 0.307 257 G C 1.048 176.037 174.900 0.148 0.000 1.226 257 G CA 0.818 46.020 45.100 0.169 0.000 0.997 257 G HN 0.576 nan 8.290 nan 0.000 0.551 258 N N 0.591 119.363 118.700 0.120 0.000 2.571 258 N HA 0.079 4.818 4.740 -0.001 0.000 0.189 258 N C 1.669 177.229 175.510 0.084 0.000 1.154 258 N CA 1.772 54.876 53.050 0.090 0.000 0.907 258 N CB -0.066 38.464 38.487 0.071 0.000 0.977 258 N HN 0.446 nan 8.380 nan 0.000 0.449 259 M N -0.273 119.395 119.600 0.114 0.000 2.431 259 M HA 0.292 4.771 4.480 -0.001 0.000 0.237 259 M C 0.847 177.165 176.300 0.031 0.000 1.130 259 M CA 0.329 55.668 55.300 0.065 0.000 1.002 259 M CB -0.786 31.860 32.600 0.075 0.000 1.524 259 M HN 0.358 nan 8.290 nan 0.000 0.482 260 G N 1.019 109.872 108.800 0.089 0.000 2.615 260 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.218 260 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.218 260 G C -0.463 174.516 174.900 0.131 0.000 1.339 260 G CA -0.234 44.908 45.100 0.070 0.000 0.884 260 G HN 0.628 nan 8.290 nan 0.000 0.559 261 S N -1.401 114.339 115.700 0.066 0.000 2.618 261 S HA 0.841 5.310 4.470 -0.001 0.000 0.277 261 S C -0.740 173.835 174.600 -0.041 0.000 1.138 261 S CA -0.554 57.671 58.200 0.042 0.000 0.844 261 S CB 2.282 65.418 63.200 -0.107 0.000 1.127 261 S HN 1.287 nan 8.310 nan 0.000 0.474 262 I N 1.400 121.939 120.570 -0.052 0.000 2.533 262 I HA 0.558 4.727 4.170 -0.001 0.000 0.290 262 I C -0.543 175.518 176.117 -0.093 0.000 1.056 262 I CA -0.460 60.816 61.300 -0.041 0.000 1.057 262 I CB 2.366 40.391 38.000 0.042 0.000 1.240 262 I HN 0.644 nan 8.210 nan 0.000 0.423 263 S N 3.872 119.546 115.700 -0.044 0.000 2.599 263 S HA 0.836 5.305 4.470 -0.001 0.000 0.294 263 S C -0.826 173.805 174.600 0.051 0.000 1.094 263 S CA -0.643 57.577 58.200 0.032 0.000 0.931 263 S CB 2.314 65.562 63.200 0.079 0.000 1.093 263 S HN 0.873 nan 8.310 nan 0.000 0.488 264 C N 0.759 120.115 119.300 0.093 0.000 3.306 264 C HA 0.855 5.314 4.460 -0.001 0.000 0.335 264 C C -1.393 173.638 174.990 0.068 0.000 1.382 264 C CA -0.977 58.044 59.018 0.005 0.000 1.254 264 C CB 1.225 28.874 27.740 -0.152 0.000 1.555 264 C HN 1.007 nan 8.230 nan 0.000 0.463 265 R N 0.345 120.813 120.500 -0.054 0.000 2.621 265 R HA 0.681 5.020 4.340 -0.001 0.000 0.284 265 R C -2.001 174.234 176.300 -0.108 0.000 0.998 265 R CA -0.515 55.610 56.100 0.042 0.000 0.895 265 R CB 1.399 31.728 30.300 0.049 0.000 1.195 265 R HN 0.749 nan 8.270 nan 0.000 0.450 266 F N 4.260 124.259 119.950 0.081 0.000 2.411 266 F HA 0.296 4.822 4.527 -0.001 0.000 0.355 266 F C 0.676 176.505 175.800 0.048 0.000 1.117 266 F CA -0.261 57.771 58.000 0.054 0.000 1.139 266 F CB 1.565 40.614 39.000 0.082 0.000 1.120 266 F HN 0.216 nan 8.300 nan 0.000 0.493 267 V N 0.000 120.001 119.914 0.146 0.000 2.409 267 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 267 V CA 0.000 62.362 62.300 0.104 0.000 1.235 267 V CB 0.000 31.855 31.823 0.053 0.000 1.184 267 V HN 0.000 nan 8.190 nan 0.000 0.556