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 2eb5_1_A 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 XXXXXXKVFD 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 0.000 176.335 176.300 0.059 0.000 1.140 1 M CA 0.000 55.265 55.300 -0.059 0.000 0.988 1 M CB 0.000 32.625 32.600 0.041 0.000 1.302 2 F N 1.799 121.767 119.950 0.029 0.000 2.586 2 F HA 0.127 4.651 4.527 -0.006 0.000 0.335 2 F C 1.244 176.882 175.800 -0.270 0.000 1.210 2 F CA 0.053 57.976 58.000 -0.129 0.000 1.359 2 F CB -0.051 38.817 39.000 -0.221 0.000 1.142 2 F HN 0.495 nan 8.300 nan 0.000 0.606 3 D N -0.175 120.220 120.400 -0.008 0.000 2.344 3 D HA 0.127 4.763 4.640 -0.006 0.000 0.244 3 D C 0.989 177.169 176.300 -0.200 0.000 1.134 3 D CA -0.635 53.330 54.000 -0.058 0.000 0.930 3 D CB 0.511 41.322 40.800 0.019 0.000 1.175 3 D HN 0.552 nan 8.370 nan 0.000 0.437 4 K N -0.113 120.257 120.400 -0.050 0.000 2.107 4 K HA -0.372 3.944 4.320 -0.006 0.000 0.211 4 K C 1.840 178.461 176.600 0.035 0.000 1.049 4 K CA 1.675 57.987 56.287 0.042 0.000 0.927 4 K CB -0.276 32.289 32.500 0.109 0.000 0.714 4 K HN 0.672 nan 8.250 nan 0.000 0.452 5 H N -0.338 118.709 119.070 -0.038 0.000 2.387 5 H HA -0.087 4.465 4.556 -0.007 0.000 0.299 5 H C 1.424 176.732 175.328 -0.035 0.000 1.090 5 H CA 1.873 57.909 56.048 -0.020 0.000 1.332 5 H CB 0.132 29.884 29.762 -0.017 0.000 1.386 5 H HN 0.256 nan 8.280 nan 0.000 0.516 6 T N -0.081 114.361 114.554 -0.187 0.000 2.777 6 T HA -0.112 4.235 4.350 -0.006 0.000 0.266 6 T C 1.610 176.215 174.700 -0.158 0.000 1.040 6 T CA 1.509 63.468 62.100 -0.234 0.000 1.141 6 T CB -0.416 68.332 68.868 -0.201 0.000 0.868 6 T HN 0.653 nan 8.240 nan 0.000 0.444 7 H N 0.576 119.631 119.070 -0.025 0.000 2.352 7 H HA -0.060 4.493 4.556 -0.006 0.000 0.299 7 H C 2.585 177.871 175.328 -0.070 0.000 1.097 7 H CA 1.378 57.408 56.048 -0.029 0.000 1.311 7 H CB -0.158 29.617 29.762 0.021 0.000 1.377 7 H HN 0.237 nan 8.280 nan 0.000 0.504 8 T N 0.945 115.524 114.554 0.042 0.000 2.777 8 T HA -0.131 4.216 4.350 -0.006 0.000 0.266 8 T C 2.108 176.756 174.700 -0.085 0.000 1.040 8 T CA 0.843 62.940 62.100 -0.005 0.000 1.141 8 T CB -0.285 68.589 68.868 0.010 0.000 0.868 8 T HN 0.188 nan 8.240 nan 0.000 0.444 9 L N 0.362 121.472 121.223 -0.188 0.000 2.017 9 L HA -0.056 4.280 4.340 -0.006 0.000 0.208 9 L C 2.312 179.098 176.870 -0.140 0.000 1.073 9 L CA 1.413 56.137 54.840 -0.192 0.000 0.745 9 L CB -0.315 41.578 42.059 -0.277 0.000 0.894 9 L HN 0.259 nan 8.230 nan 0.000 0.432 10 I N -0.563 119.915 120.570 -0.153 0.000 2.163 10 I HA -0.332 3.834 4.170 -0.006 0.000 0.243 10 I C 2.710 178.699 176.117 -0.213 0.000 1.085 10 I CA 1.252 62.447 61.300 -0.176 0.000 1.347 10 I CB -0.614 37.248 38.000 -0.231 0.000 1.044 10 I HN 0.300 nan 8.210 nan 0.000 0.408 11 A N 0.142 122.856 122.820 -0.177 0.000 1.940 11 A HA -0.284 4.032 4.320 -0.006 0.000 0.219 11 A C 2.249 179.629 177.584 -0.339 0.000 1.176 11 A CA 1.812 53.699 52.037 -0.250 0.000 0.631 11 A CB -0.647 18.339 19.000 -0.024 0.000 0.814 11 A HN 0.524 nan 8.150 nan 0.000 0.446 12 Q N -1.027 118.666 119.800 -0.178 0.000 2.172 12 Q HA -0.076 4.260 4.340 -0.006 0.000 0.200 12 Q C 2.298 178.198 176.000 -0.167 0.000 0.964 12 Q CA 1.143 56.872 55.803 -0.124 0.000 0.855 12 Q CB -0.081 28.622 28.738 -0.059 0.000 0.918 12 Q HN 0.639 nan 8.270 nan 0.000 0.444 13 R N 0.142 120.528 120.500 -0.191 0.000 2.090 13 R HA -0.030 4.306 4.340 -0.006 0.000 0.228 13 R C 2.212 178.354 176.300 -0.264 0.000 1.110 13 R CA 0.787 56.784 56.100 -0.171 0.000 0.973 13 R CB -0.170 30.060 30.300 -0.117 0.000 0.869 13 R HN 0.216 nan 8.270 nan 0.000 0.440 14 L N 0.461 121.403 121.223 -0.470 0.000 2.046 14 L HA -0.201 4.135 4.340 -0.006 0.000 0.208 14 L C 2.061 178.519 176.870 -0.686 0.000 1.077 14 L CA 1.418 55.810 54.840 -0.746 0.000 0.747 14 L CB -0.413 40.853 42.059 -1.322 0.000 0.896 14 L HN 0.157 nan 8.230 nan 0.000 0.432 15 D N -0.452 119.573 120.400 -0.625 0.000 2.097 15 D HA -0.274 4.362 4.640 -0.006 0.000 0.195 15 D C 2.237 178.562 176.300 0.042 0.000 0.989 15 D CA 1.315 55.312 54.000 -0.004 0.000 0.827 15 D CB 0.067 40.950 40.800 0.138 0.000 0.966 15 D HN 0.221 nan 8.370 nan 0.000 0.456 16 Q N -0.435 119.340 119.800 -0.041 0.000 2.084 16 Q HA -0.173 4.163 4.340 -0.006 0.000 0.202 16 Q C 2.054 178.043 176.000 -0.018 0.000 0.978 16 Q CA 1.514 57.307 55.803 -0.016 0.000 0.844 16 Q CB -0.219 28.500 28.738 -0.032 0.000 0.898 16 Q HN 0.327 nan 8.270 nan 0.000 0.426 17 A N 1.000 123.783 122.820 -0.060 0.000 1.908 17 A HA -0.268 4.048 4.320 -0.006 0.000 0.218 17 A C 1.906 179.493 177.584 0.006 0.000 1.181 17 A CA 1.768 53.776 52.037 -0.050 0.000 0.627 17 A CB -0.734 18.206 19.000 -0.099 0.000 0.818 17 A HN 0.657 nan 8.150 nan 0.000 0.445 18 E N -0.148 120.091 120.200 0.064 0.000 2.047 18 E HA -0.205 4.142 4.350 -0.006 0.000 0.191 18 E C 1.952 178.607 176.600 0.091 0.000 0.987 18 E CA 1.419 57.909 56.400 0.150 0.000 0.799 18 E CB -0.107 29.805 29.700 0.354 0.000 0.752 18 E HN 0.624 nan 8.360 nan 0.000 0.449 19 K N -0.215 120.233 120.400 0.081 0.000 2.097 19 K HA -0.082 4.234 4.320 -0.006 0.000 0.205 19 K C 2.181 178.791 176.600 0.016 0.000 1.050 19 K CA 1.057 57.370 56.287 0.044 0.000 0.938 19 K CB 0.103 32.634 32.500 0.052 0.000 0.718 19 K HN 0.118 nan 8.250 nan 0.000 0.442 20 Q N 0.393 120.201 119.800 0.014 0.000 2.425 20 Q HA 0.053 4.389 4.340 -0.006 0.000 0.204 20 Q C -0.185 175.815 176.000 0.000 0.000 0.933 20 Q CA 0.262 56.067 55.803 0.004 0.000 0.939 20 Q CB 0.467 29.206 28.738 0.001 0.000 1.044 20 Q HN 0.081 nan 8.270 nan 0.000 0.513 21 R N 1.533 122.035 120.500 0.003 0.000 3.333 21 R HA -0.139 4.197 4.340 -0.006 0.000 0.256 21 R C -0.920 175.376 176.300 -0.007 0.000 1.010 21 R CA 0.583 56.685 56.100 0.004 0.000 0.680 21 R CB -1.705 28.596 30.300 0.001 0.000 1.102 21 R HN 0.168 nan 8.270 nan 0.000 0.440 22 E N 0.650 120.838 120.200 -0.021 0.000 2.255 22 E HA 0.160 4.506 4.350 -0.006 0.000 0.256 22 E C -0.267 176.282 176.600 -0.086 0.000 0.887 22 E CA -0.684 55.693 56.400 -0.038 0.000 0.782 22 E CB 1.394 31.085 29.700 -0.015 0.000 1.214 22 E HN 0.249 nan 8.360 nan 0.000 0.417 23 Q N 1.920 121.609 119.800 -0.186 0.000 2.392 23 Q HA 0.282 4.618 4.340 -0.006 0.000 0.262 23 Q C 0.740 176.610 176.000 -0.217 0.000 1.003 23 Q CA 0.059 55.677 55.803 -0.309 0.000 0.888 23 Q CB 0.935 29.240 28.738 -0.721 0.000 1.260 23 Q HN 0.547 nan 8.270 nan 0.000 0.435 24 I N -1.967 118.525 120.570 -0.129 0.000 2.918 24 I HA 0.471 4.637 4.170 -0.006 0.000 0.316 24 I C 0.159 176.324 176.117 0.080 0.000 1.001 24 I CA -1.158 60.134 61.300 -0.013 0.000 1.142 24 I CB 1.007 38.990 38.000 -0.029 0.000 1.356 24 I HN 0.472 nan 8.210 nan 0.000 0.524 25 R N 2.533 123.110 120.500 0.129 0.000 2.640 25 R HA 0.288 4.624 4.340 -0.006 0.000 0.270 25 R C 0.008 176.370 176.300 0.103 0.000 1.024 25 R CA 0.199 56.381 56.100 0.137 0.000 1.085 25 R CB 0.517 30.868 30.300 0.086 0.000 0.963 25 R HN 0.900 nan 8.270 nan 0.000 0.426 26 A N 5.149 128.033 122.820 0.108 0.000 2.573 26 A HA -0.056 4.260 4.320 -0.006 0.000 0.250 26 A C 1.423 179.078 177.584 0.118 0.000 1.049 26 A CA 0.176 52.269 52.037 0.094 0.000 0.767 26 A CB -0.250 18.803 19.000 0.088 0.000 0.965 26 A HN 0.936 nan 8.150 nan 0.000 0.514 27 I N 2.695 123.337 120.570 0.119 0.000 2.248 27 I HA -0.318 3.848 4.170 -0.006 0.000 0.248 27 I C 2.591 178.868 176.117 0.266 0.000 1.107 27 I CA 2.076 63.486 61.300 0.182 0.000 1.373 27 I CB -0.191 37.856 38.000 0.078 0.000 1.055 27 I HN 0.852 nan 8.210 nan 0.000 0.418 28 S N 0.425 116.250 115.700 0.209 0.000 2.481 28 S HA -0.006 4.460 4.470 -0.006 0.000 0.231 28 S C 1.824 176.536 174.600 0.186 0.000 0.996 28 S CA 0.573 58.914 58.200 0.235 0.000 0.942 28 S CB -0.452 62.900 63.200 0.253 0.000 0.768 28 S HN 0.438 nan 8.310 nan 0.000 0.520 29 L N 0.778 122.085 121.223 0.141 0.000 2.249 29 L HA 0.103 4.439 4.340 -0.006 0.000 0.207 29 L C 1.944 178.845 176.870 0.051 0.000 1.090 29 L CA 0.888 55.780 54.840 0.086 0.000 0.802 29 L CB -0.319 41.777 42.059 0.062 0.000 0.947 29 L HN 0.199 nan 8.230 nan 0.000 0.453 30 D N -0.755 119.684 120.400 0.064 0.000 2.277 30 D HA -0.065 4.571 4.640 -0.006 0.000 0.208 30 D C -0.021 176.104 176.300 -0.293 0.000 0.962 30 D CA 1.152 55.096 54.000 -0.094 0.000 0.865 30 D CB 0.267 41.031 40.800 -0.060 0.000 0.939 30 D HN 0.249 nan 8.370 nan 0.000 0.510 31 Y N -0.769 119.555 120.300 0.040 0.000 2.584 31 Y HA 0.259 4.805 4.550 -0.006 0.000 0.358 31 Y C -1.781 174.201 175.900 0.138 0.000 1.028 31 Y CA -1.737 56.406 58.100 0.071 0.000 1.148 31 Y CB 1.739 40.279 38.460 0.133 0.000 1.126 31 Y HN -0.109 nan 8.280 nan 0.000 0.658 32 P HA -0.170 nan 4.420 nan 0.000 0.218 32 P C 0.959 178.359 177.300 0.167 0.000 1.146 32 P CA 1.517 64.708 63.100 0.152 0.000 0.813 32 P CB 0.471 32.223 31.700 0.088 0.000 0.778 33 E N -0.975 119.353 120.200 0.215 0.000 2.465 33 E HA 0.102 4.448 4.350 -0.006 0.000 0.191 33 E C 0.900 177.556 176.600 0.094 0.000 1.053 33 E CA -0.550 55.954 56.400 0.174 0.000 0.869 33 E CB -0.429 29.397 29.700 0.210 0.000 0.977 33 E HN 0.351 nan 8.360 nan 0.000 0.483 34 I N 2.564 123.213 120.570 0.130 0.000 2.845 34 I HA -0.107 4.060 4.170 -0.006 0.000 0.296 34 I C 0.618 176.336 176.117 -0.665 0.000 1.216 34 I CA 0.572 61.733 61.300 -0.233 0.000 1.438 34 I CB 0.580 38.551 38.000 -0.049 0.000 1.342 34 I HN -0.007 nan 8.210 nan 0.000 0.577 35 T N 3.964 118.068 114.554 -0.751 0.000 2.938 35 T HA 0.305 4.652 4.350 -0.006 0.000 0.285 35 T C 1.033 175.278 174.700 -0.759 0.000 1.028 35 T CA -0.669 60.966 62.100 -0.775 0.000 1.005 35 T CB 1.454 70.093 68.868 -0.382 0.000 1.157 35 T HN 0.654 nan 8.240 nan 0.000 0.550 36 I N 0.400 120.745 120.570 -0.376 0.000 2.361 36 I HA -0.104 4.063 4.170 -0.006 0.000 0.251 36 I C 2.229 178.381 176.117 0.059 0.000 1.133 36 I CA 1.536 62.866 61.300 0.050 0.000 1.413 36 I CB -0.100 38.105 38.000 0.342 0.000 1.073 36 I HN 0.755 nan 8.210 nan 0.000 0.424 37 E N 0.834 121.033 120.200 -0.002 0.000 2.077 37 E HA -0.231 4.116 4.350 -0.006 0.000 0.193 37 E C 1.845 178.395 176.600 -0.083 0.000 0.989 37 E CA 1.522 57.941 56.400 0.032 0.000 0.800 37 E CB -0.236 29.463 29.700 -0.001 0.000 0.746 37 E HN 0.493 nan 8.360 nan 0.000 0.452 38 D N 0.144 120.403 120.400 -0.235 0.000 2.123 38 D HA -0.176 4.461 4.640 -0.006 0.000 0.196 38 D C 1.872 177.984 176.300 -0.314 0.000 0.992 38 D CA 1.506 55.303 54.000 -0.337 0.000 0.833 38 D CB -0.213 40.263 40.800 -0.540 0.000 0.954 38 D HN 0.212 nan 8.370 nan 0.000 0.455 39 A N 0.380 123.051 122.820 -0.249 0.000 1.877 39 A HA -0.203 4.113 4.320 -0.006 0.000 0.216 39 A C 2.050 179.462 177.584 -0.288 0.000 1.186 39 A CA 1.144 53.039 52.037 -0.237 0.000 0.620 39 A CB -1.067 17.818 19.000 -0.192 0.000 0.822 39 A HN 0.215 nan 8.150 nan 0.000 0.443 40 Y N -0.044 120.175 120.300 -0.135 0.000 2.293 40 Y HA -0.053 4.495 4.550 -0.004 0.000 0.291 40 Y C 2.852 178.638 175.900 -0.189 0.000 1.137 40 Y CA 0.676 58.683 58.100 -0.154 0.000 1.202 40 Y CB -0.514 37.875 38.460 -0.119 0.000 0.990 40 Y HN 0.339 nan 8.280 nan 0.000 0.537 41 A N -0.569 122.157 122.820 -0.157 0.000 1.898 41 A HA -0.131 4.185 4.320 -0.006 0.000 0.216 41 A C 2.409 179.823 177.584 -0.283 0.000 1.181 41 A CA 1.840 53.676 52.037 -0.336 0.000 0.620 41 A CB -1.144 17.361 19.000 -0.826 0.000 0.819 41 A HN 0.227 nan 8.150 nan 0.000 0.442 42 V N 0.162 119.911 119.914 -0.276 0.000 2.295 42 V HA -0.334 3.783 4.120 -0.006 0.000 0.246 42 V C 2.748 178.858 176.094 0.028 0.000 1.049 42 V CA 2.357 64.604 62.300 -0.089 0.000 1.024 42 V CB -0.857 30.913 31.823 -0.088 0.000 0.648 42 V HN 0.802 nan 8.190 nan 0.000 0.447 43 Q N 0.085 119.897 119.800 0.019 0.000 2.045 43 Q HA -0.283 4.053 4.340 -0.006 0.000 0.206 43 Q C 2.487 178.563 176.000 0.127 0.000 0.991 43 Q CA 2.149 58.023 55.803 0.118 0.000 0.851 43 Q CB -0.168 28.603 28.738 0.055 0.000 0.911 43 Q HN 0.538 nan 8.270 nan 0.000 0.418 44 R N -0.130 120.407 120.500 0.062 0.000 2.096 44 R HA -0.167 4.170 4.340 -0.006 0.000 0.240 44 R C 2.325 178.669 176.300 0.073 0.000 1.139 44 R CA 1.560 57.684 56.100 0.040 0.000 0.952 44 R CB -0.207 30.077 30.300 -0.026 0.000 0.854 44 R HN 0.362 nan 8.270 nan 0.000 0.436 45 E N -0.289 119.965 120.200 0.089 0.000 2.051 45 E HA -0.216 4.130 4.350 -0.006 0.000 0.192 45 E C 1.611 178.332 176.600 0.202 0.000 0.991 45 E CA 0.872 57.346 56.400 0.122 0.000 0.799 45 E CB -0.294 29.474 29.700 0.113 0.000 0.748 45 E HN 0.393 nan 8.360 nan 0.000 0.449 46 W N 1.533 122.832 121.300 -0.003 0.000 2.355 46 W HA -0.158 4.498 4.660 -0.006 0.000 0.309 46 W C 2.135 178.659 176.519 0.007 0.000 1.206 46 W CA 1.006 58.351 57.345 0.001 0.000 1.284 46 W CB -0.734 28.722 29.460 -0.006 0.000 1.145 46 W HN -0.171 nan 8.180 nan 0.000 0.502 47 V N 1.344 121.299 119.914 0.069 0.000 2.343 47 V HA -0.303 3.813 4.120 -0.006 0.000 0.247 47 V C 2.683 178.766 176.094 -0.019 0.000 1.051 47 V CA 2.353 64.606 62.300 -0.078 0.000 1.036 47 V CB -0.992 30.803 31.823 -0.047 0.000 0.654 47 V HN 0.172 nan 8.190 nan 0.000 0.451 48 R N -0.149 120.374 120.500 0.040 0.000 2.083 48 R HA -0.171 4.165 4.340 -0.006 0.000 0.237 48 R C 2.324 178.655 176.300 0.052 0.000 1.137 48 R CA 1.811 57.937 56.100 0.043 0.000 0.951 48 R CB -0.350 29.985 30.300 0.059 0.000 0.851 48 R HN 0.451 nan 8.270 nan 0.000 0.434 49 L N 0.645 121.925 121.223 0.095 0.000 2.042 49 L HA -0.199 4.137 4.340 -0.006 0.000 0.210 49 L C 2.553 179.468 176.870 0.076 0.000 1.076 49 L CA 1.706 56.614 54.840 0.112 0.000 0.749 49 L CB -0.297 41.883 42.059 0.202 0.000 0.893 49 L HN 0.217 nan 8.230 nan 0.000 0.432 50 K N -0.087 120.332 120.400 0.030 0.000 2.103 50 K HA -0.077 4.239 4.320 -0.006 0.000 0.204 50 K C 2.034 178.615 176.600 -0.031 0.000 1.052 50 K CA 1.070 57.338 56.287 -0.032 0.000 0.945 50 K CB -0.057 32.335 32.500 -0.180 0.000 0.722 50 K HN 0.259 nan 8.250 nan 0.000 0.443 51 I N 0.983 121.536 120.570 -0.030 0.000 2.315 51 I HA -0.227 3.939 4.170 -0.006 0.000 0.248 51 I C 2.432 178.547 176.117 -0.004 0.000 1.117 51 I CA 0.805 62.092 61.300 -0.022 0.000 1.404 51 I CB -0.306 37.682 38.000 -0.020 0.000 1.071 51 I HN 0.118 nan 8.210 nan 0.000 0.419 52 A N 0.219 123.045 122.820 0.011 0.000 1.972 52 A HA -0.241 4.075 4.320 -0.006 0.000 0.219 52 A C 2.196 179.790 177.584 0.016 0.000 1.169 52 A CA 1.647 53.695 52.037 0.018 0.000 0.635 52 A CB -0.542 18.477 19.000 0.031 0.000 0.810 52 A HN 0.426 nan 8.150 nan 0.000 0.446 53 E N -1.947 118.264 120.200 0.018 0.000 2.418 53 E HA 0.146 4.492 4.350 -0.006 0.000 0.197 53 E C 1.092 177.695 176.600 0.005 0.000 1.026 53 E CA 0.513 56.923 56.400 0.017 0.000 0.862 53 E CB -0.070 29.645 29.700 0.025 0.000 0.799 53 E HN 0.738 nan 8.360 nan 0.000 0.518 54 G N 0.596 109.394 108.800 -0.003 0.000 2.198 54 G HA2 -0.181 3.775 3.960 -0.006 0.000 0.156 54 G HA3 -0.181 3.775 3.960 -0.006 0.000 0.156 54 G C 0.020 174.909 174.900 -0.019 0.000 1.012 54 G CA -0.410 44.684 45.100 -0.009 0.000 0.692 54 G HN 0.058 nan 8.290 nan 0.000 0.492 55 R N 0.131 120.616 120.500 -0.025 0.000 2.546 55 R HA 0.693 5.029 4.340 -0.006 0.000 0.266 55 R C -0.369 175.910 176.300 -0.036 0.000 1.086 55 R CA 0.109 56.188 56.100 -0.035 0.000 1.160 55 R CB 0.809 31.079 30.300 -0.049 0.000 1.138 55 R HN 0.120 nan 8.270 nan 0.000 0.567 56 T N 1.425 115.956 114.554 -0.039 0.000 2.861 56 T HA 0.227 4.573 4.350 -0.006 0.000 0.287 56 T C -0.912 173.760 174.700 -0.047 0.000 1.003 56 T CA -0.756 61.319 62.100 -0.042 0.000 0.977 56 T CB 1.505 70.346 68.868 -0.046 0.000 0.996 56 T HN 0.220 nan 8.240 nan 0.000 0.448 57 L N 3.642 124.834 121.223 -0.052 0.000 2.462 57 L HA 0.273 4.610 4.340 -0.006 0.000 0.272 57 L C 0.911 177.743 176.870 -0.064 0.000 1.166 57 L CA 0.683 55.481 54.840 -0.070 0.000 0.880 57 L CB 0.233 42.245 42.059 -0.078 0.000 1.142 57 L HN 0.469 nan 8.230 nan 0.000 0.473 58 K N 3.470 123.840 120.400 -0.050 0.000 2.412 58 K HA 0.510 4.827 4.320 -0.006 0.000 0.202 58 K C 0.465 177.059 176.600 -0.010 0.000 1.102 58 K CA 0.576 56.823 56.287 -0.067 0.000 1.027 58 K CB 1.064 33.462 32.500 -0.169 0.000 0.931 58 K HN 0.829 nan 8.250 nan 0.000 0.557 59 G N -0.297 108.490 108.800 -0.022 0.000 2.399 59 G HA2 0.215 4.171 3.960 -0.006 0.000 0.256 59 G HA3 0.215 4.171 3.960 -0.006 0.000 0.256 59 G C -1.582 173.211 174.900 -0.178 0.000 1.236 59 G CA -0.761 44.351 45.100 0.020 0.000 0.914 59 G HN 0.094 nan 8.290 nan 0.000 0.482 60 H N -0.392 118.757 119.070 0.132 0.000 3.008 60 H HA 0.590 5.142 4.556 -0.006 0.000 0.354 60 H C -0.808 174.611 175.328 0.152 0.000 1.252 60 H CA -0.493 55.633 56.048 0.131 0.000 1.117 60 H CB 2.425 32.248 29.762 0.101 0.000 1.857 60 H HN 0.735 nan 8.280 nan 0.000 0.547 61 K N 0.525 121.108 120.400 0.304 0.000 2.395 61 K HA 0.628 4.944 4.320 -0.006 0.000 0.247 61 K C -1.267 175.516 176.600 0.306 0.000 0.973 61 K CA -0.679 55.755 56.287 0.245 0.000 0.828 61 K CB 1.520 34.112 32.500 0.153 0.000 1.272 61 K HN 0.287 nan 8.250 nan 0.000 0.439 62 I N 1.003 121.727 120.570 0.256 0.000 2.404 62 I HA 0.665 4.831 4.170 -0.006 0.000 0.293 62 I C 0.256 176.458 176.117 0.141 0.000 0.992 62 I CA -0.058 61.400 61.300 0.263 0.000 1.149 62 I CB 2.124 40.257 38.000 0.222 0.000 1.315 62 I HN 0.888 nan 8.210 nan 0.000 0.446 63 G N 4.346 113.211 108.800 0.109 0.000 3.015 63 G HA2 0.638 4.595 3.960 -0.006 0.000 0.281 63 G HA3 0.638 4.595 3.960 -0.006 0.000 0.281 63 G C -0.139 174.752 174.900 -0.014 0.000 1.386 63 G CA -0.976 44.150 45.100 0.044 0.000 0.959 63 G HN 0.639 nan 8.290 nan 0.000 0.522 64 L N -0.526 120.684 121.223 -0.023 0.000 3.839 64 L HA -0.286 4.050 4.340 -0.006 0.000 0.416 64 L C 2.232 179.056 176.870 -0.076 0.000 1.195 64 L CA 0.681 55.494 54.840 -0.046 0.000 0.946 64 L CB -2.355 39.679 42.059 -0.043 0.000 1.891 64 L HN 0.818 nan 8.230 nan 0.000 0.963 65 T N -6.344 108.166 114.554 -0.073 0.000 2.812 65 T HA -0.107 4.239 4.350 -0.006 0.000 0.264 65 T C 1.756 176.415 174.700 -0.068 0.000 1.042 65 T CA 1.198 63.240 62.100 -0.097 0.000 1.140 65 T CB -0.040 68.788 68.868 -0.066 0.000 0.870 65 T HN 0.363 nan 8.240 nan 0.000 0.445 66 S N 1.724 117.401 115.700 -0.039 0.000 2.368 66 S HA -0.050 4.416 4.470 -0.006 0.000 0.225 66 S C 2.098 176.674 174.600 -0.040 0.000 1.030 66 S CA 1.200 59.381 58.200 -0.030 0.000 0.999 66 S CB -0.292 62.898 63.200 -0.017 0.000 0.844 66 S HN 0.561 nan 8.310 nan 0.000 0.459 67 K N 1.164 121.537 120.400 -0.045 0.000 2.097 67 K HA 0.076 4.392 4.320 -0.006 0.000 0.205 67 K C 2.395 178.964 176.600 -0.052 0.000 1.050 67 K CA 0.957 57.216 56.287 -0.046 0.000 0.938 67 K CB -0.275 32.197 32.500 -0.046 0.000 0.718 67 K HN 0.324 nan 8.250 nan 0.000 0.442 68 A N 1.263 124.043 122.820 -0.068 0.000 1.902 68 A HA -0.177 4.139 4.320 -0.006 0.000 0.217 68 A C 2.094 179.640 177.584 -0.064 0.000 1.181 68 A CA 1.562 53.553 52.037 -0.077 0.000 0.623 68 A CB -0.408 18.516 19.000 -0.127 0.000 0.818 68 A HN 0.182 nan 8.150 nan 0.000 0.443 69 M N -0.675 118.888 119.600 -0.062 0.000 2.193 69 M HA -0.042 4.434 4.480 -0.006 0.000 0.265 69 M C 0.681 176.959 176.300 -0.036 0.000 1.071 69 M CA 0.537 55.807 55.300 -0.049 0.000 1.140 69 M CB -0.276 32.294 32.600 -0.050 0.000 1.369 69 M HN 0.345 nan 8.290 nan 0.000 0.423 70 Q N 0.543 120.323 119.800 -0.034 0.000 2.286 70 Q HA 0.064 4.401 4.340 -0.006 0.000 0.290 70 Q C 1.112 177.098 176.000 -0.023 0.000 1.049 70 Q CA -0.073 55.714 55.803 -0.027 0.000 0.923 70 Q CB 0.798 29.520 28.738 -0.026 0.000 1.183 70 Q HN 0.386 nan 8.270 nan 0.000 0.383 71 A N 2.371 125.180 122.820 -0.018 0.000 1.972 71 A HA -0.200 4.117 4.320 -0.006 0.000 0.219 71 A C 2.073 179.649 177.584 -0.014 0.000 1.169 71 A CA 1.824 53.853 52.037 -0.014 0.000 0.635 71 A CB -0.451 18.543 19.000 -0.011 0.000 0.810 71 A HN 0.823 nan 8.150 nan 0.000 0.446 72 S N -0.824 114.867 115.700 -0.016 0.000 2.453 72 S HA 0.036 4.502 4.470 -0.006 0.000 0.231 72 S C 1.122 175.710 174.600 -0.019 0.000 1.005 72 S CA 0.720 58.911 58.200 -0.016 0.000 0.949 72 S CB -0.535 62.656 63.200 -0.015 0.000 0.774 72 S HN 0.473 nan 8.310 nan 0.000 0.510 73 S N 0.439 116.125 115.700 -0.023 0.000 2.562 73 S HA 0.302 4.768 4.470 -0.006 0.000 0.275 73 S C 0.740 175.324 174.600 -0.028 0.000 1.281 73 S CA -0.650 57.532 58.200 -0.029 0.000 1.045 73 S CB 1.184 64.364 63.200 -0.034 0.000 0.962 73 S HN 0.497 nan 8.310 nan 0.000 0.503 74 Q N 2.709 122.489 119.800 -0.032 0.000 2.389 74 Q HA 0.194 4.530 4.340 -0.006 0.000 0.204 74 Q C -0.080 175.901 176.000 -0.032 0.000 0.944 74 Q CA 0.358 56.143 55.803 -0.029 0.000 0.908 74 Q CB -0.078 28.641 28.738 -0.031 0.000 1.002 74 Q HN 0.723 nan 8.270 nan 0.000 0.493 75 I N 1.785 122.329 120.570 -0.044 0.000 2.828 75 I HA -0.161 4.005 4.170 -0.006 0.000 0.292 75 I C 1.343 177.444 176.117 -0.026 0.000 1.206 75 I CA 0.188 61.462 61.300 -0.043 0.000 1.420 75 I CB 0.709 38.676 38.000 -0.054 0.000 1.368 75 I HN 0.171 nan 8.210 nan 0.000 0.556 76 S N 4.457 120.153 115.700 -0.006 0.000 2.492 76 S HA 0.101 4.567 4.470 -0.006 0.000 0.218 76 S C 0.330 174.931 174.600 0.002 0.000 1.016 76 S CA -0.118 58.086 58.200 0.007 0.000 0.916 76 S CB 0.061 63.281 63.200 0.033 0.000 0.791 76 S HN 0.799 nan 8.310 nan 0.000 0.513 77 E N -0.012 120.190 120.200 0.004 0.000 2.445 77 E HA 0.612 4.959 4.350 -0.006 0.000 0.279 77 E C -3.414 173.122 176.600 -0.107 0.000 1.018 77 E CA -2.404 53.968 56.400 -0.047 0.000 0.816 77 E CB 0.495 30.251 29.700 0.094 0.000 1.356 77 E HN -0.037 nan 8.360 nan 0.000 0.462 78 P HA 0.109 nan 4.420 nan 0.000 0.271 78 P C -1.043 176.252 177.300 -0.009 0.000 1.244 78 P CA 0.005 62.862 63.100 -0.403 0.000 0.793 78 P CB 0.345 31.450 31.700 -0.992 0.000 0.984 79 D N -0.524 119.952 120.400 0.127 0.000 2.494 79 D HA 0.433 5.069 4.640 -0.006 0.000 0.259 79 D C -0.912 175.703 176.300 0.525 0.000 1.109 79 D CA -0.610 53.602 54.000 0.353 0.000 1.040 79 D CB 0.523 41.409 40.800 0.143 0.000 1.175 79 D HN 0.494 nan 8.370 nan 0.000 0.584 80 Y N -3.640 116.975 120.300 0.525 0.000 2.615 80 Y HA 0.788 5.335 4.550 -0.004 0.000 0.341 80 Y C -0.390 175.719 175.900 0.349 0.000 1.089 80 Y CA -1.272 57.072 58.100 0.407 0.000 1.049 80 Y CB 1.581 40.264 38.460 0.370 0.000 1.296 80 Y HN 0.688 nan 8.280 nan 0.000 0.470 81 G N -0.171 108.916 108.800 0.479 0.000 2.687 81 G HA2 0.684 4.640 3.960 -0.006 0.000 0.291 81 G HA3 0.684 4.640 3.960 -0.006 0.000 0.291 81 G C -2.017 173.070 174.900 0.312 0.000 1.420 81 G CA -0.723 44.570 45.100 0.322 0.000 0.796 81 G HN 1.089 nan 8.290 nan 0.000 0.485 82 A N -0.155 122.744 122.820 0.132 0.000 2.317 82 A HA 0.770 5.087 4.320 -0.006 0.000 0.327 82 A C -0.367 177.164 177.584 -0.088 0.000 1.178 82 A CA -0.498 51.508 52.037 -0.051 0.000 0.817 82 A CB 0.693 19.639 19.000 -0.090 0.000 1.189 82 A HN 0.612 nan 8.150 nan 0.000 0.489 83 L N 3.253 124.414 121.223 -0.103 0.000 2.275 83 L HA 0.440 4.776 4.340 -0.006 0.000 0.288 83 L C -0.468 176.425 176.870 0.040 0.000 1.046 83 L CA -0.208 54.629 54.840 -0.006 0.000 0.805 83 L CB 0.949 43.074 42.059 0.110 0.000 1.193 83 L HN 0.588 nan 8.230 nan 0.000 0.426 84 L N 2.019 123.267 121.223 0.042 0.000 2.334 84 L HA 0.303 4.639 4.340 -0.006 0.000 0.270 84 L C 1.121 178.097 176.870 0.177 0.000 1.018 84 L CA -0.819 54.047 54.840 0.043 0.000 0.811 84 L CB 1.505 43.533 42.059 -0.052 0.000 1.271 84 L HN 0.647 nan 8.230 nan 0.000 0.443 85 D N 0.498 120.948 120.400 0.083 0.000 2.158 85 D HA -0.268 4.369 4.640 -0.006 0.000 0.197 85 D C 1.016 177.381 176.300 0.109 0.000 0.995 85 D CA 1.674 55.716 54.000 0.069 0.000 0.846 85 D CB -0.370 40.403 40.800 -0.045 0.000 0.941 85 D HN 0.726 nan 8.370 nan 0.000 0.456 86 D N 0.081 120.494 120.400 0.022 0.000 2.378 86 D HA -0.126 4.510 4.640 -0.006 0.000 0.227 86 D C 1.792 178.030 176.300 -0.103 0.000 1.012 86 D CA 0.181 54.149 54.000 -0.054 0.000 0.905 86 D CB -0.504 40.262 40.800 -0.056 0.000 0.895 86 D HN 0.339 nan 8.370 nan 0.000 0.532 87 M N -0.810 118.775 119.600 -0.024 0.000 2.541 87 M HA 0.152 4.629 4.480 -0.006 0.000 0.252 87 M C -0.109 176.023 176.300 -0.279 0.000 1.125 87 M CA 0.165 55.394 55.300 -0.118 0.000 1.091 87 M CB 0.148 32.639 32.600 -0.181 0.000 1.420 87 M HN -0.178 nan 8.290 nan 0.000 0.486 88 F N 0.068 119.867 119.950 -0.251 0.000 2.404 88 F HA 0.376 4.899 4.527 -0.006 0.000 0.345 88 F C -0.268 175.303 175.800 -0.380 0.000 1.110 88 F CA -0.470 57.419 58.000 -0.184 0.000 1.130 88 F CB 0.532 39.468 39.000 -0.106 0.000 1.129 88 F HN -0.182 nan 8.300 nan 0.000 0.500 89 F N 0.763 120.765 119.950 0.086 0.000 2.546 89 F HA 0.351 4.874 4.527 -0.006 0.000 0.320 89 F C 0.138 175.953 175.800 0.024 0.000 1.076 89 F CA -1.136 56.865 58.000 0.001 0.000 0.928 89 F CB 1.236 40.167 39.000 -0.115 0.000 1.189 89 F HN 0.483 nan 8.300 nan 0.000 0.465 90 H N -1.226 117.958 119.070 0.190 0.000 2.615 90 H HA 0.268 4.820 4.556 -0.006 0.000 0.363 90 H C -0.547 174.830 175.328 0.083 0.000 1.148 90 H CA -1.068 55.044 56.048 0.106 0.000 1.401 90 H CB 0.456 30.254 29.762 0.059 0.000 1.461 90 H HN 0.513 nan 8.280 nan 0.000 0.588 91 D N 1.225 121.738 120.400 0.187 0.000 2.525 91 D HA 0.139 4.775 4.640 -0.006 0.000 0.235 91 D C 1.365 177.754 176.300 0.148 0.000 1.137 91 D CA 1.998 56.060 54.000 0.103 0.000 0.868 91 D CB -0.031 40.817 40.800 0.081 0.000 1.180 91 D HN 1.033 nan 8.370 nan 0.000 0.465 92 G N 2.303 111.126 108.800 0.037 0.000 2.162 92 G HA2 -0.252 3.704 3.960 -0.006 0.000 0.260 92 G HA3 -0.252 3.704 3.960 -0.006 0.000 0.260 92 G C 0.415 175.286 174.900 -0.049 0.000 0.976 92 G CA 0.424 45.550 45.100 0.044 0.000 0.655 92 G HN 0.623 nan 8.290 nan 0.000 0.533 93 S N 0.629 116.170 115.700 -0.264 0.000 2.585 93 S HA 0.430 4.897 4.470 -0.006 0.000 0.273 93 S C 0.054 174.518 174.600 -0.227 0.000 1.339 93 S CA -0.393 57.577 58.200 -0.385 0.000 1.028 93 S CB 0.956 63.881 63.200 -0.459 0.000 0.906 93 S HN 0.303 nan 8.310 nan 0.000 0.528 94 D N 2.013 122.319 120.400 -0.156 0.000 2.343 94 D HA 0.253 4.890 4.640 -0.006 0.000 0.255 94 D C -0.244 175.912 176.300 -0.241 0.000 1.187 94 D CA -0.023 53.885 54.000 -0.152 0.000 0.875 94 D CB 0.347 41.114 40.800 -0.055 0.000 1.136 94 D HN 0.184 nan 8.370 nan 0.000 0.469 95 I N 4.713 125.015 120.570 -0.446 0.000 2.336 95 I HA 0.210 4.376 4.170 -0.006 0.000 0.292 95 I C -2.188 173.774 176.117 -0.259 0.000 0.991 95 I CA -2.707 58.228 61.300 -0.610 0.000 1.227 95 I CB 1.262 38.487 38.000 -1.291 0.000 1.366 95 I HN 0.022 nan 8.210 nan 0.000 0.466 96 P HA 0.131 nan 4.420 nan 0.000 0.273 96 P C 0.669 178.056 177.300 0.146 0.000 1.319 96 P CA -0.072 63.049 63.100 0.036 0.000 0.885 96 P CB 0.354 32.063 31.700 0.016 0.000 1.015 97 T N 1.230 115.930 114.554 0.242 0.000 2.737 97 T HA -0.159 4.188 4.350 -0.006 0.000 0.269 97 T C 1.094 175.924 174.700 0.218 0.000 1.040 97 T CA 1.577 63.901 62.100 0.375 0.000 1.142 97 T CB -0.503 68.545 68.868 0.299 0.000 0.861 97 T HN 0.349 nan 8.240 nan 0.000 0.456 98 D N 0.561 121.015 120.400 0.089 0.000 2.263 98 D HA -0.041 4.595 4.640 -0.006 0.000 0.208 98 D C 2.099 178.358 176.300 -0.068 0.000 0.971 98 D CA 0.543 54.556 54.000 0.022 0.000 0.867 98 D CB -0.283 40.522 40.800 0.008 0.000 0.929 98 D HN 0.342 nan 8.370 nan 0.000 0.492 99 R N -0.820 119.549 120.500 -0.219 0.000 2.189 99 R HA -0.052 4.285 4.340 -0.006 0.000 0.223 99 R C 0.014 175.958 176.300 -0.594 0.000 1.092 99 R CA 0.619 56.404 56.100 -0.525 0.000 0.989 99 R CB 0.121 29.860 30.300 -0.934 0.000 0.876 99 R HN -0.003 nan 8.270 nan 0.000 0.457 100 F N -1.453 118.539 119.950 0.071 0.000 2.557 100 F HA 0.353 4.876 4.527 -0.007 0.000 0.336 100 F C 1.115 176.937 175.800 0.036 0.000 1.058 100 F CA -1.051 56.985 58.000 0.060 0.000 0.988 100 F CB 1.045 40.088 39.000 0.071 0.000 1.275 100 F HN -0.301 nan 8.300 nan 0.000 0.488 101 I N 0.034 120.743 120.570 0.231 0.000 2.962 101 I HA 0.057 4.223 4.170 -0.006 0.000 0.246 101 I C 0.206 176.369 176.117 0.076 0.000 1.091 101 I CA 0.386 61.750 61.300 0.107 0.000 1.469 101 I CB 0.264 38.300 38.000 0.060 0.000 1.324 101 I HN 0.323 nan 8.210 nan 0.000 0.461 102 V N -0.535 119.415 119.914 0.060 0.000 2.468 102 V HA 0.432 4.548 4.120 -0.006 0.000 0.256 102 V C -2.763 173.313 176.094 -0.029 0.000 0.998 102 V CA -1.658 60.649 62.300 0.011 0.000 1.114 102 V CB -0.326 31.498 31.823 0.003 0.000 1.378 102 V HN 0.018 nan 8.190 nan 0.000 0.573 103 P HA 0.428 nan 4.420 nan 0.000 0.271 103 P C -0.536 176.627 177.300 -0.228 0.000 1.216 103 P CA 0.196 63.193 63.100 -0.172 0.000 0.776 103 P CB 1.121 32.684 31.700 -0.227 0.000 0.881 104 R N 2.066 122.427 120.500 -0.232 0.000 2.771 104 R HA 0.634 4.970 4.340 -0.006 0.000 0.274 104 R C -0.441 175.692 176.300 -0.279 0.000 0.987 104 R CA -1.088 54.877 56.100 -0.224 0.000 0.908 104 R CB 1.954 32.173 30.300 -0.136 0.000 1.213 104 R HN 0.408 nan 8.270 nan 0.000 0.468 105 I N 2.468 122.842 120.570 -0.326 0.000 2.412 105 I HA 0.274 4.440 4.170 -0.006 0.000 0.296 105 I C 0.259 176.239 176.117 -0.227 0.000 0.987 105 I CA -0.307 60.769 61.300 -0.373 0.000 1.180 105 I CB 1.662 39.210 38.000 -0.753 0.000 1.340 105 I HN 0.756 nan 8.210 nan 0.000 0.455 106 E N 5.333 125.414 120.200 -0.198 0.000 2.433 106 E HA 0.687 5.033 4.350 -0.006 0.000 0.273 106 E C -1.803 174.680 176.600 -0.195 0.000 0.950 106 E CA -0.823 55.471 56.400 -0.176 0.000 0.796 106 E CB 2.490 32.104 29.700 -0.144 0.000 1.330 106 E HN 0.172 nan 8.360 nan 0.000 0.455 107 V N 1.558 121.295 119.914 -0.295 0.000 2.384 107 V HA 0.374 4.490 4.120 -0.006 0.000 0.287 107 V C -0.381 175.400 176.094 -0.522 0.000 1.020 107 V CA -0.390 61.662 62.300 -0.413 0.000 0.850 107 V CB 0.966 32.385 31.823 -0.673 0.000 0.987 107 V HN 0.668 nan 8.190 nan 0.000 0.436 108 E N 4.559 124.684 120.200 -0.125 0.000 2.450 108 E HA 0.695 5.041 4.350 -0.006 0.000 0.272 108 E C -1.492 175.306 176.600 0.329 0.000 0.967 108 E CA -1.039 55.423 56.400 0.103 0.000 0.818 108 E CB 2.885 32.637 29.700 0.087 0.000 1.401 108 E HN 0.344 nan 8.360 nan 0.000 0.450 109 L N 0.586 122.003 121.223 0.325 0.000 2.342 109 L HA 0.754 5.091 4.340 -0.006 0.000 0.271 109 L C -0.615 176.296 176.870 0.067 0.000 1.008 109 L CA -0.901 54.016 54.840 0.129 0.000 0.818 109 L CB 1.864 43.955 42.059 0.054 0.000 1.296 109 L HN 0.603 nan 8.230 nan 0.000 0.427 110 A N 1.812 124.581 122.820 -0.085 0.000 2.355 110 A HA 0.830 5.146 4.320 -0.006 0.000 0.324 110 A C -1.372 176.087 177.584 -0.208 0.000 1.117 110 A CA -0.345 51.700 52.037 0.013 0.000 0.785 110 A CB 0.866 19.904 19.000 0.063 0.000 1.254 110 A HN 0.495 nan 8.150 nan 0.000 0.453 111 F N 1.537 121.528 119.950 0.069 0.000 2.402 111 F HA 0.453 4.977 4.527 -0.006 0.000 0.355 111 F C 0.025 175.860 175.800 0.058 0.000 1.123 111 F CA -0.592 57.435 58.000 0.044 0.000 1.021 111 F CB 2.171 41.184 39.000 0.022 0.000 1.160 111 F HN 0.251 nan 8.300 nan 0.000 0.451 112 V N 5.500 125.514 119.914 0.166 0.000 2.364 112 V HA 0.254 4.370 4.120 -0.006 0.000 0.272 112 V C 0.168 176.338 176.094 0.126 0.000 1.036 112 V CA -0.694 61.691 62.300 0.141 0.000 0.880 112 V CB 0.946 32.851 31.823 0.137 0.000 0.991 112 V HN 0.546 nan 8.190 nan 0.000 0.460 113 L N 4.148 125.434 121.223 0.105 0.000 2.331 113 L HA 0.398 4.735 4.340 -0.006 0.000 0.278 113 L C 1.405 178.303 176.870 0.047 0.000 1.106 113 L CA -0.131 54.753 54.840 0.073 0.000 0.824 113 L CB 1.160 43.257 42.059 0.064 0.000 1.142 113 L HN 0.748 nan 8.230 nan 0.000 0.443 114 A N 3.896 126.732 122.820 0.026 0.000 2.030 114 A HA 0.114 4.431 4.320 -0.006 0.000 0.215 114 A C 0.734 178.326 177.584 0.013 0.000 1.164 114 A CA 0.783 52.828 52.037 0.013 0.000 0.697 114 A CB 0.168 19.161 19.000 -0.011 0.000 0.827 114 A HN 0.730 nan 8.150 nan 0.000 0.457 115 K N -0.283 120.126 120.400 0.014 0.000 2.477 115 K HA 0.455 4.771 4.320 -0.006 0.000 0.255 115 K C -3.127 173.479 176.600 0.011 0.000 0.952 115 K CA -2.313 53.981 56.287 0.010 0.000 0.826 115 K CB 2.224 34.730 32.500 0.009 0.000 1.331 115 K HN -0.078 nan 8.250 nan 0.000 0.437 116 P HA 0.197 nan 4.420 nan 0.000 0.274 116 P C -0.945 176.350 177.300 -0.009 0.000 1.237 116 P CA -0.269 62.831 63.100 0.000 0.000 0.793 116 P CB 0.706 32.404 31.700 -0.003 0.000 0.977 117 L N 1.769 122.979 121.223 -0.021 0.000 2.376 117 L HA 0.543 4.879 4.340 -0.006 0.000 0.275 117 L C 0.465 177.299 176.870 -0.059 0.000 0.987 117 L CA -0.528 54.290 54.840 -0.038 0.000 0.828 117 L CB 2.119 44.150 42.059 -0.047 0.000 1.249 117 L HN 0.352 nan 8.230 nan 0.000 0.409 118 R N 1.415 121.881 120.500 -0.057 0.000 2.621 118 R HA 0.699 5.036 4.340 -0.006 0.000 0.292 118 R C -0.068 176.186 176.300 -0.077 0.000 0.969 118 R CA -0.425 55.633 56.100 -0.070 0.000 0.887 118 R CB 2.068 32.337 30.300 -0.051 0.000 1.180 118 R HN 0.704 nan 8.270 nan 0.000 0.450 119 G N 1.985 110.723 108.800 -0.104 0.000 2.525 119 G HA2 0.242 4.198 3.960 -0.006 0.000 0.287 119 G HA3 0.242 4.198 3.960 -0.006 0.000 0.287 119 G C -1.657 173.190 174.900 -0.088 0.000 1.350 119 G CA -0.894 44.142 45.100 -0.106 0.000 1.039 119 G HN 0.585 nan 8.290 nan 0.000 0.513 120 P HA 0.058 nan 4.420 nan 0.000 0.249 120 P C 0.149 177.406 177.300 -0.072 0.000 1.229 120 P CA 0.416 63.459 63.100 -0.094 0.000 0.788 120 P CB 0.444 32.093 31.700 -0.085 0.000 1.072 121 N N -0.397 118.272 118.700 -0.052 0.000 2.389 121 N HA 0.057 4.793 4.740 -0.006 0.000 0.260 121 N C -0.247 175.252 175.510 -0.019 0.000 1.191 121 N CA -0.260 52.772 53.050 -0.030 0.000 0.885 121 N CB -0.266 38.210 38.487 -0.018 0.000 1.162 121 N HN 0.092 nan 8.380 nan 0.000 0.512 122 C N 2.127 121.404 119.300 -0.038 0.000 2.648 122 C HA 0.322 4.778 4.460 -0.006 0.000 0.419 122 C C 1.252 176.230 174.990 -0.020 0.000 1.352 122 C CA 0.207 59.206 59.018 -0.033 0.000 1.816 122 C CB -0.980 26.722 27.740 -0.064 0.000 2.598 122 C HN 0.550 nan 8.230 nan 0.000 0.598 123 T N 3.515 118.067 114.554 -0.003 0.000 2.926 123 T HA 0.372 4.719 4.350 -0.006 0.000 0.289 123 T C 0.790 175.410 174.700 -0.134 0.000 1.054 123 T CA -0.702 61.383 62.100 -0.026 0.000 1.015 123 T CB 1.059 69.999 68.868 0.121 0.000 1.167 123 T HN 0.643 nan 8.240 nan 0.000 0.526 124 L N 0.246 121.263 121.223 -0.344 0.000 2.043 124 L HA 0.015 4.352 4.340 -0.006 0.000 0.212 124 L C 1.978 178.606 176.870 -0.403 0.000 1.075 124 L CA 1.992 56.538 54.840 -0.489 0.000 0.752 124 L CB -1.172 40.395 42.059 -0.819 0.000 0.891 124 L HN 0.753 nan 8.230 nan 0.000 0.432 125 F N -0.164 119.767 119.950 -0.032 0.000 2.186 125 F HA -0.162 4.360 4.527 -0.008 0.000 0.299 125 F C 2.354 178.182 175.800 0.047 0.000 1.090 125 F CA 1.253 59.242 58.000 -0.018 0.000 1.307 125 F CB -1.146 37.819 39.000 -0.058 0.000 1.019 125 F HN 0.146 nan 8.300 nan 0.000 0.489 126 D N 0.518 121.008 120.400 0.149 0.000 2.117 126 D HA -0.135 4.501 4.640 -0.006 0.000 0.197 126 D C 2.583 178.918 176.300 0.059 0.000 0.987 126 D CA 1.367 55.420 54.000 0.088 0.000 0.829 126 D CB -0.625 40.201 40.800 0.042 0.000 0.961 126 D HN 0.130 nan 8.370 nan 0.000 0.460 127 V N 0.743 120.665 119.914 0.015 0.000 2.255 127 V HA -0.291 3.826 4.120 -0.006 0.000 0.247 127 V C 2.216 178.330 176.094 0.033 0.000 1.051 127 V CA 1.504 63.782 62.300 -0.036 0.000 1.018 127 V CB -0.786 30.940 31.823 -0.161 0.000 0.641 127 V HN 0.134 nan 8.190 nan 0.000 0.445 128 Y N 1.142 121.426 120.300 -0.027 0.000 2.114 128 Y HA -0.223 4.322 4.550 -0.008 0.000 0.282 128 Y C 2.623 178.552 175.900 0.048 0.000 1.165 128 Y CA 1.983 60.108 58.100 0.043 0.000 1.148 128 Y CB -0.551 37.942 38.460 0.054 0.000 0.972 128 Y HN 0.308 nan 8.280 nan 0.000 0.504 129 N N -0.601 118.217 118.700 0.198 0.000 2.223 129 N HA -0.113 4.623 4.740 -0.006 0.000 0.185 129 N C 1.747 177.293 175.510 0.059 0.000 1.016 129 N CA 1.296 54.415 53.050 0.115 0.000 0.863 129 N CB -0.436 38.111 38.487 0.100 0.000 0.983 129 N HN 0.367 nan 8.380 nan 0.000 0.429 130 A N -0.276 122.573 122.820 0.047 0.000 2.195 130 A HA 0.119 4.436 4.320 -0.006 0.000 0.210 130 A C 0.786 178.382 177.584 0.021 0.000 1.165 130 A CA 0.219 52.270 52.037 0.025 0.000 0.806 130 A CB -0.076 18.934 19.000 0.017 0.000 0.847 130 A HN 0.083 nan 8.150 nan 0.000 0.482 131 T N 0.590 115.157 114.554 0.022 0.000 2.780 131 T HA 0.205 4.551 4.350 -0.006 0.000 0.294 131 T C 0.527 175.196 174.700 -0.053 0.000 0.949 131 T CA -0.059 62.059 62.100 0.031 0.000 1.074 131 T CB 1.382 70.305 68.868 0.091 0.000 0.910 131 T HN 0.261 nan 8.240 nan 0.000 0.501 132 D N 1.579 121.937 120.400 -0.070 0.000 2.149 132 D HA 0.051 4.687 4.640 -0.006 0.000 0.206 132 D C -0.467 175.479 176.300 -0.590 0.000 0.967 132 D CA 1.182 55.028 54.000 -0.257 0.000 0.848 132 D CB 0.322 41.068 40.800 -0.091 0.000 0.998 132 D HN 0.560 nan 8.370 nan 0.000 0.474 133 Y N -1.221 119.070 120.300 -0.015 0.000 2.544 133 Y HA 0.431 4.978 4.550 -0.005 0.000 0.342 133 Y C -0.581 175.244 175.900 -0.125 0.000 1.062 133 Y CA -1.112 56.953 58.100 -0.058 0.000 1.023 133 Y CB 2.042 40.469 38.460 -0.054 0.000 1.308 133 Y HN -0.419 nan 8.280 nan 0.000 0.457 134 V N 4.472 124.365 119.914 -0.034 0.000 2.472 134 V HA 0.546 4.662 4.120 -0.006 0.000 0.290 134 V C -0.640 175.356 176.094 -0.164 0.000 1.037 134 V CA -0.678 61.452 62.300 -0.283 0.000 0.908 134 V CB 1.690 33.256 31.823 -0.428 0.000 0.985 134 V HN 0.640 nan 8.190 nan 0.000 0.454 135 I N 6.370 126.816 120.570 -0.207 0.000 2.619 135 I HA 0.601 4.768 4.170 -0.006 0.000 0.292 135 I C -2.652 173.330 176.117 -0.225 0.000 1.100 135 I CA -2.308 58.889 61.300 -0.170 0.000 1.043 135 I CB 3.104 41.038 38.000 -0.110 0.000 1.239 135 I HN 0.448 nan 8.210 nan 0.000 0.420 136 P HA 0.267 nan 4.420 nan 0.000 0.266 136 P C -1.551 175.586 177.300 -0.272 0.000 1.195 136 P CA -0.095 62.661 63.100 -0.573 0.000 0.768 136 P CB 0.615 31.559 31.700 -1.261 0.000 0.838 137 A N 3.206 125.964 122.820 -0.104 0.000 2.459 137 A HA 0.583 4.899 4.320 -0.006 0.000 0.296 137 A C -1.158 176.458 177.584 0.053 0.000 1.039 137 A CA -0.640 51.396 52.037 -0.002 0.000 0.698 137 A CB 0.866 19.881 19.000 0.026 0.000 1.261 137 A HN 0.396 nan 8.150 nan 0.000 0.405 138 L N 1.431 122.664 121.223 0.017 0.000 2.334 138 L HA 0.525 4.861 4.340 -0.006 0.000 0.277 138 L C 0.460 177.279 176.870 -0.085 0.000 1.075 138 L CA -0.385 54.434 54.840 -0.034 0.000 0.804 138 L CB 1.542 43.561 42.059 -0.066 0.000 1.174 138 L HN 0.862 nan 8.230 nan 0.000 0.438 139 E N 2.701 122.835 120.200 -0.111 0.000 2.179 139 E HA 0.378 4.724 4.350 -0.006 0.000 0.275 139 E C -1.340 175.152 176.600 -0.181 0.000 0.945 139 E CA -0.735 55.585 56.400 -0.134 0.000 0.792 139 E CB 2.009 31.650 29.700 -0.099 0.000 1.125 139 E HN 0.450 nan 8.360 nan 0.000 0.397 140 L N 7.328 128.424 121.223 -0.211 0.000 2.262 140 L HA 0.436 4.772 4.340 -0.006 0.000 0.288 140 L C -0.508 176.218 176.870 -0.241 0.000 1.035 140 L CA -0.486 54.188 54.840 -0.278 0.000 0.820 140 L CB 0.325 42.151 42.059 -0.388 0.000 1.204 140 L HN 0.541 nan 8.230 nan 0.000 0.424 141 I N 1.097 121.548 120.570 -0.198 0.000 2.793 141 I HA 0.719 4.885 4.170 -0.006 0.000 0.313 141 I C -0.866 175.182 176.117 -0.115 0.000 0.998 141 I CA -0.561 60.664 61.300 -0.126 0.000 1.140 141 I CB 1.852 39.800 38.000 -0.086 0.000 1.327 141 I HN 0.430 nan 8.210 nan 0.000 0.491 142 D N 1.555 121.932 120.400 -0.038 0.000 2.643 142 D HA 0.751 5.387 4.640 -0.006 0.000 0.283 142 D C -1.853 174.472 176.300 0.042 0.000 1.242 142 D CA -0.429 53.578 54.000 0.011 0.000 0.863 142 D CB 2.500 43.354 40.800 0.090 0.000 1.382 142 D HN 0.947 nan 8.370 nan 0.000 0.444 143 A N 1.176 124.025 122.820 0.048 0.000 2.375 143 A HA 0.569 4.885 4.320 -0.006 0.000 0.295 143 A C -0.001 177.599 177.584 0.027 0.000 1.066 143 A CA -0.437 51.621 52.037 0.036 0.000 0.722 143 A CB 1.411 20.417 19.000 0.010 0.000 1.206 143 A HN 0.381 nan 8.150 nan 0.000 0.435 144 R N 0.459 120.979 120.500 0.034 0.000 2.246 144 R HA 0.139 4.476 4.340 -0.006 0.000 0.199 144 R C -0.013 176.236 176.300 -0.084 0.000 0.984 144 R CA 0.695 56.784 56.100 -0.018 0.000 1.015 144 R CB -0.260 30.026 30.300 -0.022 0.000 0.930 144 R HN 0.685 nan 8.270 nan 0.000 0.475 145 C N 1.003 120.269 119.300 -0.056 0.000 2.350 145 C HA 0.334 4.790 4.460 -0.006 0.000 0.348 145 C C 0.126 175.098 174.990 -0.030 0.000 1.260 145 C CA -1.244 57.748 59.018 -0.043 0.000 1.966 145 C CB 0.424 28.168 27.740 0.005 0.000 2.380 145 C HN 0.446 nan 8.230 nan 0.000 0.535 146 H N 2.734 121.810 119.070 0.009 0.000 3.001 146 H HA 0.006 4.559 4.556 -0.006 0.000 0.334 146 H C 0.223 175.556 175.328 0.008 0.000 1.034 146 H CA 1.056 57.109 56.048 0.009 0.000 1.420 146 H CB 0.461 30.228 29.762 0.007 0.000 1.405 146 H HN 0.554 nan 8.280 nan 0.000 0.593 147 N N 4.526 123.320 118.700 0.157 0.000 2.706 147 N HA 0.159 4.895 4.740 -0.006 0.000 0.240 147 N C 0.055 175.604 175.510 0.065 0.000 1.039 147 N CA -0.385 52.715 53.050 0.083 0.000 0.888 147 N CB 0.053 38.568 38.487 0.047 0.000 1.128 147 N HN 0.448 nan 8.380 nan 0.000 0.512 158 V N 1.841 121.590 119.914 -0.275 0.000 2.392 158 V HA -0.248 3.868 4.120 -0.006 0.000 0.249 158 V C 1.746 177.728 176.094 -0.187 0.000 1.059 158 V CA 2.068 64.209 62.300 -0.265 0.000 1.051 158 V CB -0.414 31.213 31.823 -0.325 0.000 0.658 158 V HN 0.222 nan 8.190 nan 0.000 0.455 159 F N 0.791 120.707 119.950 -0.057 0.000 2.171 159 F HA -0.105 4.418 4.527 -0.007 0.000 0.300 159 F C 2.341 178.087 175.800 -0.090 0.000 1.090 159 F CA 1.513 59.462 58.000 -0.086 0.000 1.293 159 F CB -1.193 37.781 39.000 -0.044 0.000 1.013 159 F HN 0.281 nan 8.300 nan 0.000 0.486 160 D N -0.442 120.026 120.400 0.113 0.000 2.097 160 D HA -0.120 4.517 4.640 -0.006 0.000 0.197 160 D C 2.282 178.586 176.300 0.007 0.000 0.984 160 D CA 1.884 55.916 54.000 0.052 0.000 0.826 160 D CB -0.805 40.024 40.800 0.048 0.000 0.973 160 D HN 0.202 nan 8.370 nan 0.000 0.460 161 T N 1.347 115.891 114.554 -0.016 0.000 2.708 161 T HA -0.077 4.269 4.350 -0.006 0.000 0.266 161 T C 2.261 176.932 174.700 -0.048 0.000 1.037 161 T CA 0.600 62.686 62.100 -0.024 0.000 1.146 161 T CB -0.198 68.646 68.868 -0.040 0.000 0.865 161 T HN 0.136 nan 8.240 nan 0.000 0.435 162 I N 0.898 121.397 120.570 -0.120 0.000 2.252 162 I HA -0.161 4.005 4.170 -0.006 0.000 0.245 162 I C 2.713 178.699 176.117 -0.218 0.000 1.102 162 I CA 0.878 62.012 61.300 -0.277 0.000 1.385 162 I CB -0.324 37.354 38.000 -0.537 0.000 1.064 162 I HN 0.176 nan 8.210 nan 0.000 0.414 163 S N -0.004 115.617 115.700 -0.131 0.000 2.370 163 S HA -0.234 4.233 4.470 -0.006 0.000 0.226 163 S C 1.333 175.965 174.600 0.054 0.000 1.033 163 S CA 1.397 59.556 58.200 -0.069 0.000 1.011 163 S CB -0.352 62.810 63.200 -0.062 0.000 0.852 163 S HN 0.401 nan 8.310 nan 0.000 0.457 164 D N 1.679 122.122 120.400 0.073 0.000 2.841 164 D HA 0.035 4.672 4.640 -0.006 0.000 0.244 164 D C 0.257 176.776 176.300 0.365 0.000 1.228 164 D CA -0.069 54.065 54.000 0.224 0.000 0.872 164 D CB -1.346 39.519 40.800 0.109 0.000 1.082 164 D HN 0.131 nan 8.370 nan 0.000 0.457 165 N N 1.051 119.940 118.700 0.314 0.000 2.716 165 N HA -0.332 4.404 4.740 -0.006 0.000 0.250 165 N C 0.240 175.795 175.510 0.074 0.000 1.033 165 N CA 1.056 54.192 53.050 0.144 0.000 0.727 165 N CB -1.405 37.067 38.487 -0.024 0.000 0.950 165 N HN 0.369 nan 8.380 nan 0.000 0.541 166 A N -1.417 121.428 122.820 0.041 0.000 2.826 166 A HA 0.123 4.440 4.320 -0.006 0.000 0.274 166 A C 1.587 179.191 177.584 0.035 0.000 1.443 166 A CA 1.870 53.922 52.037 0.025 0.000 0.833 166 A CB -2.172 16.863 19.000 0.058 0.000 1.023 166 A HN 2.320 nan 8.150 nan 0.000 0.600 167 A N -2.888 119.965 122.820 0.055 0.000 3.021 167 A HA -0.214 4.102 4.320 -0.006 0.000 0.257 167 A C 0.245 177.847 177.584 0.029 0.000 1.277 167 A CA 1.207 53.272 52.037 0.046 0.000 1.012 167 A CB -2.513 16.494 19.000 0.011 0.000 1.147 167 A HN 1.794 nan 8.150 nan 0.000 0.861 168 N N -0.583 118.130 118.700 0.022 0.000 2.441 168 N HA 0.530 5.266 4.740 -0.006 0.000 0.251 168 N C 0.976 176.482 175.510 -0.005 0.000 1.242 168 N CA 0.988 54.026 53.050 -0.020 0.000 0.898 168 N CB 1.079 39.536 38.487 -0.050 0.000 1.100 168 N HN 1.090 nan 8.380 nan 0.000 0.443 169 A N 0.141 122.946 122.820 -0.026 0.000 1.570 169 A HA 0.479 4.795 4.320 -0.006 0.000 0.212 169 A C 0.483 178.105 177.584 0.065 0.000 1.855 169 A CA 0.615 52.689 52.037 0.061 0.000 1.415 169 A CB -0.132 18.877 19.000 0.015 0.000 1.376 169 A HN 0.672 nan 8.150 nan 0.000 0.370 170 G N -0.878 107.875 108.800 -0.078 0.000 2.690 170 G HA2 0.580 4.536 3.960 -0.006 0.000 0.293 170 G HA3 0.580 4.536 3.960 -0.006 0.000 0.293 170 G C -1.770 173.032 174.900 -0.163 0.000 1.399 170 G CA -0.253 44.842 45.100 -0.009 0.000 0.890 170 G HN 0.777 nan 8.290 nan 0.000 0.485 171 V N 0.756 120.543 119.914 -0.212 0.000 2.808 171 V HA 0.547 4.663 4.120 -0.006 0.000 0.308 171 V C -0.740 175.291 176.094 -0.106 0.000 1.099 171 V CA -0.552 61.556 62.300 -0.320 0.000 0.920 171 V CB 1.850 33.182 31.823 -0.817 0.000 1.014 171 V HN 0.689 nan 8.190 nan 0.000 0.425 172 I N 5.194 125.739 120.570 -0.041 0.000 2.439 172 I HA 0.467 4.633 4.170 -0.006 0.000 0.283 172 I C -0.584 175.558 176.117 0.042 0.000 1.023 172 I CA -0.297 61.026 61.300 0.038 0.000 1.100 172 I CB 1.558 39.547 38.000 -0.019 0.000 1.238 172 I HN 0.318 nan 8.210 nan 0.000 0.445 173 L N 5.467 126.747 121.223 0.096 0.000 2.357 173 L HA 0.916 5.253 4.340 -0.006 0.000 0.273 173 L C 0.682 177.565 176.870 0.021 0.000 1.080 173 L CA -0.274 54.600 54.840 0.057 0.000 0.803 173 L CB 1.560 43.680 42.059 0.102 0.000 1.174 173 L HN 0.814 nan 8.230 nan 0.000 0.443 174 G N -0.193 108.583 108.800 -0.040 0.000 2.428 174 G HA2 0.551 4.507 3.960 -0.006 0.000 0.304 174 G HA3 0.551 4.507 3.960 -0.006 0.000 0.304 174 G C -0.514 174.320 174.900 -0.110 0.000 1.303 174 G CA 0.150 45.220 45.100 -0.049 0.000 0.825 174 G HN 1.021 nan 8.290 nan 0.000 0.484 175 G N -0.584 108.164 108.800 -0.087 0.000 2.542 175 G HA2 0.107 4.064 3.960 -0.006 0.000 0.235 175 G HA3 0.107 4.064 3.960 -0.006 0.000 0.235 175 G C 0.135 174.981 174.900 -0.090 0.000 1.286 175 G CA 0.532 45.572 45.100 -0.100 0.000 0.904 175 G HN 1.221 nan 8.290 nan 0.000 0.577 176 R N 1.585 122.030 120.500 -0.091 0.000 2.255 176 R HA 0.547 4.883 4.340 -0.006 0.000 0.326 176 R C -2.272 173.978 176.300 -0.083 0.000 0.986 176 R CA -1.639 54.421 56.100 -0.067 0.000 0.847 176 R CB 1.634 31.917 30.300 -0.029 0.000 1.111 176 R HN 0.474 nan 8.270 nan 0.000 0.452 177 P HA 0.188 nan 4.420 nan 0.000 0.280 177 P C -0.673 176.650 177.300 0.039 0.000 1.244 177 P CA -0.234 62.809 63.100 -0.095 0.000 0.784 177 P CB 1.021 32.530 31.700 -0.319 0.000 0.913 178 I N -1.004 119.646 120.570 0.133 0.000 2.828 178 I HA 0.559 4.725 4.170 -0.006 0.000 0.302 178 I C -0.307 175.918 176.117 0.180 0.000 1.101 178 I CA -1.562 59.831 61.300 0.155 0.000 1.031 178 I CB 2.116 40.151 38.000 0.058 0.000 1.231 178 I HN -0.094 nan 8.210 nan 0.000 0.427 179 K N 3.893 124.350 120.400 0.095 0.000 2.355 179 K HA 0.235 4.551 4.320 -0.006 0.000 0.270 179 K C -1.867 174.722 176.600 -0.019 0.000 1.003 179 K CA -1.861 54.393 56.287 -0.055 0.000 0.957 179 K CB 0.586 33.056 32.500 -0.050 0.000 0.939 179 K HN 0.406 nan 8.250 nan 0.000 0.482 180 P HA -0.104 nan 4.420 nan 0.000 0.220 180 P C 0.139 177.510 177.300 0.119 0.000 1.148 180 P CA 1.182 64.240 63.100 -0.070 0.000 0.803 180 P CB 0.311 31.856 31.700 -0.258 0.000 0.782 181 D N -0.809 119.686 120.400 0.158 0.000 2.349 181 D HA -0.075 4.561 4.640 -0.006 0.000 0.224 181 D C 1.748 178.134 176.300 0.142 0.000 1.029 181 D CA 0.430 54.557 54.000 0.212 0.000 0.879 181 D CB 0.034 40.939 40.800 0.175 0.000 0.906 181 D HN 0.242 nan 8.370 nan 0.000 0.528 182 E N 0.771 121.034 120.200 0.105 0.000 2.110 182 E HA -0.115 4.231 4.350 -0.006 0.000 0.193 182 E C 0.403 177.056 176.600 0.089 0.000 0.988 182 E CA 0.946 57.396 56.400 0.083 0.000 0.804 182 E CB 0.126 29.867 29.700 0.068 0.000 0.745 182 E HN 0.289 nan 8.360 nan 0.000 0.458 183 L N -3.147 118.140 121.223 0.106 0.000 2.765 183 L HA 0.505 4.841 4.340 -0.006 0.000 0.263 183 L C -1.052 175.904 176.870 0.144 0.000 1.068 183 L CA -1.273 53.633 54.840 0.110 0.000 0.903 183 L CB 0.669 42.781 42.059 0.089 0.000 1.512 183 L HN -0.327 nan 8.230 nan 0.000 0.404 184 D N 0.590 121.079 120.400 0.149 0.000 2.338 184 D HA 0.272 4.908 4.640 -0.006 0.000 0.255 184 D C 0.931 177.304 176.300 0.122 0.000 1.237 184 D CA 0.185 54.291 54.000 0.177 0.000 0.883 184 D CB 0.781 41.713 40.800 0.219 0.000 1.087 184 D HN 0.676 nan 8.370 nan 0.000 0.485 185 L N 3.681 124.950 121.223 0.075 0.000 2.191 185 L HA -0.104 4.233 4.340 -0.006 0.000 0.212 185 L C 2.349 179.098 176.870 -0.202 0.000 1.103 185 L CA 0.644 55.458 54.840 -0.045 0.000 0.769 185 L CB -0.242 41.807 42.059 -0.016 0.000 0.908 185 L HN 0.353 nan 8.230 nan 0.000 0.438 186 R N -0.691 119.640 120.500 -0.283 0.000 2.152 186 R HA -0.171 4.165 4.340 -0.006 0.000 0.232 186 R C 1.446 177.423 176.300 -0.539 0.000 1.117 186 R CA 1.586 57.413 56.100 -0.454 0.000 0.981 186 R CB -0.201 29.844 30.300 -0.426 0.000 0.870 186 R HN 0.411 nan 8.270 nan 0.000 0.451 187 W N 0.456 121.680 121.300 -0.127 0.000 3.132 187 W HA 0.311 4.967 4.660 -0.006 0.000 0.364 187 W C -0.090 176.377 176.519 -0.086 0.000 1.129 187 W CA -0.773 56.515 57.345 -0.095 0.000 1.815 187 W CB 0.359 29.791 29.460 -0.047 0.000 1.099 187 W HN -0.140 nan 8.180 nan 0.000 0.605 188 I N 2.599 123.190 120.570 0.035 0.000 2.752 188 I HA -0.078 4.088 4.170 -0.006 0.000 0.289 188 I C 0.964 177.054 176.117 -0.046 0.000 1.197 188 I CA 0.916 62.235 61.300 0.032 0.000 1.432 188 I CB 0.144 38.155 38.000 0.018 0.000 1.359 188 I HN -0.112 nan 8.210 nan 0.000 0.571 189 S N 4.987 120.750 115.700 0.105 0.000 2.627 189 S HA 0.949 5.415 4.470 -0.006 0.000 0.283 189 S C -0.831 173.876 174.600 0.178 0.000 1.127 189 S CA -0.762 57.507 58.200 0.114 0.000 0.863 189 S CB 2.420 65.697 63.200 0.128 0.000 1.121 189 S HN 0.836 nan 8.310 nan 0.000 0.479 190 A N 0.959 123.875 122.820 0.161 0.000 2.572 190 A HA 0.760 5.076 4.320 -0.006 0.000 0.295 190 A C -1.590 175.964 177.584 -0.050 0.000 1.072 190 A CA -0.900 51.099 52.037 -0.063 0.000 0.691 190 A CB 1.145 19.843 19.000 -0.504 0.000 1.291 190 A HN 0.908 nan 8.150 nan 0.000 0.404 191 L N 2.133 123.328 121.223 -0.047 0.000 2.319 191 L HA 0.545 4.881 4.340 -0.006 0.000 0.281 191 L C -0.094 176.748 176.870 -0.046 0.000 1.005 191 L CA -0.208 54.589 54.840 -0.071 0.000 0.828 191 L CB 1.719 43.761 42.059 -0.028 0.000 1.227 191 L HN 0.810 nan 8.230 nan 0.000 0.415 192 M N 4.164 123.695 119.600 -0.114 0.000 2.069 192 M HA 0.375 4.851 4.480 -0.006 0.000 0.349 192 M C -1.459 174.820 176.300 -0.035 0.000 1.194 192 M CA -0.349 54.950 55.300 -0.001 0.000 1.081 192 M CB 0.421 33.015 32.600 -0.010 0.000 1.500 192 M HN 0.425 nan 8.290 nan 0.000 0.438 193 Y N 3.765 124.110 120.300 0.075 0.000 2.310 193 Y HA 0.462 5.009 4.550 -0.006 0.000 0.326 193 Y C 0.189 176.052 175.900 -0.061 0.000 1.151 193 Y CA -0.346 57.766 58.100 0.020 0.000 1.195 193 Y CB 0.988 39.473 38.460 0.041 0.000 1.210 193 Y HN 0.560 nan 8.280 nan 0.000 0.483 194 R N 2.739 123.196 120.500 -0.071 0.000 2.532 194 R HA 0.275 4.612 4.340 -0.006 0.000 0.297 194 R C -0.722 175.440 176.300 -0.231 0.000 0.984 194 R CA -0.522 55.325 56.100 -0.422 0.000 0.884 194 R CB 0.585 30.477 30.300 -0.680 0.000 1.182 194 R HN 0.898 nan 8.270 nan 0.000 0.442 195 N N 2.740 121.310 118.700 -0.217 0.000 2.721 195 N HA -0.213 4.524 4.740 -0.006 0.000 0.249 195 N C 0.517 176.004 175.510 -0.039 0.000 1.072 195 N CA 1.721 54.705 53.050 -0.111 0.000 0.710 195 N CB -1.063 37.353 38.487 -0.119 0.000 0.993 195 N HN 1.092 nan 8.380 nan 0.000 0.547 196 G N -2.799 106.008 108.800 0.012 0.000 2.175 196 G HA2 -0.221 3.735 3.960 -0.006 0.000 0.244 196 G HA3 -0.221 3.735 3.960 -0.006 0.000 0.244 196 G C 0.002 175.009 174.900 0.180 0.000 0.982 196 G CA 0.734 45.867 45.100 0.056 0.000 0.641 196 G HN 1.365 nan 8.290 nan 0.000 0.527 197 V N -1.542 118.460 119.914 0.147 0.000 2.735 197 V HA 0.803 4.919 4.120 -0.006 0.000 0.310 197 V C 0.538 176.587 176.094 -0.076 0.000 1.061 197 V CA -1.766 60.575 62.300 0.069 0.000 0.913 197 V CB 1.918 33.736 31.823 -0.008 0.000 1.005 197 V HN 0.341 nan 8.190 nan 0.000 0.428 198 I N 3.741 124.144 120.570 -0.278 0.000 2.505 198 I HA 0.212 4.378 4.170 -0.006 0.000 0.287 198 I C 1.211 177.196 176.117 -0.221 0.000 1.104 198 I CA 0.157 61.182 61.300 -0.459 0.000 1.387 198 I CB 0.741 38.427 38.000 -0.522 0.000 1.404 198 I HN 0.784 nan 8.210 nan 0.000 0.528 199 E N 4.730 124.827 120.200 -0.171 0.000 2.251 199 E HA 0.120 4.466 4.350 -0.006 0.000 0.194 199 E C 0.132 176.681 176.600 -0.086 0.000 0.964 199 E CA 0.733 57.074 56.400 -0.099 0.000 0.868 199 E CB 0.605 30.269 29.700 -0.060 0.000 0.828 199 E HN 0.579 nan 8.360 nan 0.000 0.481 200 E N 0.233 120.372 120.200 -0.101 0.000 2.413 200 E HA 0.312 4.658 4.350 -0.006 0.000 0.277 200 E C -0.473 176.067 176.600 -0.101 0.000 0.958 200 E CA -0.353 55.996 56.400 -0.085 0.000 0.779 200 E CB 2.147 31.803 29.700 -0.072 0.000 1.278 200 E HN 0.059 nan 8.360 nan 0.000 0.456 201 T N -2.045 112.470 114.554 -0.066 0.000 2.901 201 T HA 0.915 5.261 4.350 -0.006 0.000 0.293 201 T C 0.071 174.785 174.700 0.024 0.000 1.084 201 T CA -0.545 61.533 62.100 -0.037 0.000 1.008 201 T CB 2.338 71.190 68.868 -0.026 0.000 1.170 201 T HN 0.602 nan 8.240 nan 0.000 0.509 202 G N -0.259 108.608 108.800 0.111 0.000 2.506 202 G HA2 0.563 4.519 3.960 -0.006 0.000 0.292 202 G HA3 0.563 4.519 3.960 -0.006 0.000 0.292 202 G C -1.966 173.100 174.900 0.277 0.000 1.425 202 G CA -0.578 44.657 45.100 0.225 0.000 0.788 202 G HN 1.007 nan 8.290 nan 0.000 0.490 203 V N 0.308 120.262 119.914 0.066 0.000 2.735 203 V HA 0.628 4.744 4.120 -0.006 0.000 0.310 203 V C 1.246 176.899 176.094 -0.736 0.000 1.061 203 V CA 0.116 62.238 62.300 -0.296 0.000 0.913 203 V CB 1.461 33.126 31.823 -0.263 0.000 1.005 203 V HN 1.441 nan 8.190 nan 0.000 0.428 204 A N 2.903 125.061 122.820 -1.102 0.000 2.015 204 A HA 0.018 4.334 4.320 -0.006 0.000 0.219 204 A C 2.170 179.417 177.584 -0.561 0.000 1.163 204 A CA 1.771 53.113 52.037 -1.159 0.000 0.646 204 A CB -0.440 18.075 19.000 -0.808 0.000 0.806 204 A HN 1.307 nan 8.150 nan 0.000 0.448 205 A N -0.337 122.155 122.820 -0.547 0.000 2.076 205 A HA 0.080 4.397 4.320 -0.006 0.000 0.220 205 A C 2.215 179.638 177.584 -0.269 0.000 1.160 205 A CA 1.649 53.429 52.037 -0.427 0.000 0.653 205 A CB -1.175 17.476 19.000 -0.583 0.000 0.801 205 A HN 0.755 nan 8.150 nan 0.000 0.455 206 G N -0.844 107.815 108.800 -0.235 0.000 2.498 206 G HA2 0.116 4.072 3.960 -0.006 0.000 0.219 206 G HA3 0.116 4.072 3.960 -0.006 0.000 0.219 206 G C 0.530 175.410 174.900 -0.033 0.000 1.119 206 G CA 0.827 45.870 45.100 -0.095 0.000 0.766 206 G HN 0.331 nan 8.290 nan 0.000 0.552 207 V N 2.035 121.931 119.914 -0.029 0.000 2.299 207 V HA 0.265 4.381 4.120 -0.006 0.000 0.255 207 V C 0.790 176.873 176.094 -0.017 0.000 1.100 207 V CA -0.304 62.008 62.300 0.020 0.000 0.938 207 V CB -0.155 31.727 31.823 0.097 0.000 1.139 207 V HN 0.425 nan 8.190 nan 0.000 0.490 208 L N 3.681 124.880 121.223 -0.040 0.000 4.001 208 L HA -0.365 3.971 4.340 -0.006 0.000 0.413 208 L C 1.125 177.977 176.870 -0.029 0.000 1.185 208 L CA 0.817 55.627 54.840 -0.051 0.000 0.963 208 L CB -2.385 39.634 42.059 -0.067 0.000 1.976 208 L HN 0.883 nan 8.230 nan 0.000 0.939 209 N N -2.976 115.695 118.700 -0.048 0.000 2.927 209 N HA -0.248 4.488 4.740 -0.006 0.000 0.215 209 N C 0.331 175.834 175.510 -0.012 0.000 0.868 209 N CA 1.671 54.691 53.050 -0.049 0.000 1.075 209 N CB -0.516 37.959 38.487 -0.020 0.000 0.989 209 N HN 0.668 nan 8.380 nan 0.000 0.609 210 H N -1.109 117.920 119.070 -0.068 0.000 3.128 210 H HA 0.158 4.711 4.556 -0.005 0.000 0.336 210 H C -2.463 172.867 175.328 0.003 0.000 1.026 210 H CA -1.481 54.547 56.048 -0.034 0.000 1.376 210 H CB 1.686 31.438 29.762 -0.016 0.000 1.882 210 H HN -0.206 nan 8.280 nan 0.000 0.479 211 P HA -0.065 nan 4.420 nan 0.000 0.228 211 P C 0.895 178.381 177.300 0.310 0.000 1.151 211 P CA 1.105 64.342 63.100 0.228 0.000 0.770 211 P CB 0.158 31.982 31.700 0.207 0.000 0.786 212 A N -0.511 122.535 122.820 0.378 0.000 2.169 212 A HA -0.048 4.268 4.320 -0.006 0.000 0.212 212 A C 2.092 179.558 177.584 -0.197 0.000 1.153 212 A CA 0.528 52.429 52.037 -0.226 0.000 0.756 212 A CB -0.946 17.970 19.000 -0.142 0.000 0.813 212 A HN 0.062 nan 8.150 nan 0.000 0.471 213 N N 0.953 119.632 118.700 -0.035 0.000 2.104 213 N HA -0.137 4.599 4.740 -0.006 0.000 0.190 213 N C 1.834 177.337 175.510 -0.011 0.000 1.024 213 N CA 1.595 54.612 53.050 -0.054 0.000 0.853 213 N CB -0.671 37.804 38.487 -0.020 0.000 1.008 213 N HN 0.465 nan 8.380 nan 0.000 0.424 214 G N 0.478 109.276 108.800 -0.003 0.000 2.448 214 G HA2 -0.148 3.808 3.960 -0.006 0.000 0.219 214 G HA3 -0.148 3.808 3.960 -0.006 0.000 0.219 214 G C 1.681 176.670 174.900 0.147 0.000 1.127 214 G CA 0.745 45.895 45.100 0.082 0.000 0.766 214 G HN 0.204 nan 8.290 nan 0.000 0.552 215 V N 1.399 121.285 119.914 -0.046 0.000 2.307 215 V HA -0.097 4.019 4.120 -0.006 0.000 0.245 215 V C 3.284 179.339 176.094 -0.065 0.000 1.045 215 V CA 1.925 64.162 62.300 -0.105 0.000 1.024 215 V CB -0.940 30.678 31.823 -0.341 0.000 0.651 215 V HN 0.450 nan 8.190 nan 0.000 0.449 216 A N -0.538 122.242 122.820 -0.066 0.000 1.877 216 A HA -0.293 4.024 4.320 -0.006 0.000 0.216 216 A C 1.974 179.561 177.584 0.006 0.000 1.186 216 A CA 2.040 54.049 52.037 -0.046 0.000 0.620 216 A CB -1.058 17.907 19.000 -0.058 0.000 0.822 216 A HN 0.732 nan 8.150 nan 0.000 0.443 217 W N 0.491 121.728 121.300 -0.104 0.000 2.318 217 W HA -0.245 4.413 4.660 -0.003 0.000 0.313 217 W C 1.737 178.192 176.519 -0.108 0.000 1.221 217 W CA 2.177 59.475 57.345 -0.079 0.000 1.266 217 W CB -0.461 28.972 29.460 -0.044 0.000 1.150 217 W HN 0.303 nan 8.180 nan 0.000 0.496 218 L N 1.825 123.039 121.223 -0.016 0.000 1.989 218 L HA -0.092 4.244 4.340 -0.006 0.000 0.211 218 L C 2.554 179.132 176.870 -0.486 0.000 1.071 218 L CA 3.000 57.618 54.840 -0.369 0.000 0.749 218 L CB -1.643 40.353 42.059 -0.105 0.000 0.890 218 L HN 0.116 nan 8.230 nan 0.000 0.431 219 A N -0.385 122.256 122.820 -0.299 0.000 1.948 219 A HA -0.262 4.054 4.320 -0.006 0.000 0.220 219 A C 2.070 179.479 177.584 -0.292 0.000 1.177 219 A CA 2.094 53.971 52.037 -0.267 0.000 0.636 219 A CB -0.841 18.058 19.000 -0.168 0.000 0.815 219 A HN 0.656 nan 8.150 nan 0.000 0.449 220 N N -0.092 118.419 118.700 -0.315 0.000 2.216 220 N HA -0.089 4.647 4.740 -0.006 0.000 0.183 220 N C 1.503 176.773 175.510 -0.400 0.000 1.017 220 N CA 1.150 54.017 53.050 -0.305 0.000 0.861 220 N CB -0.272 38.065 38.487 -0.249 0.000 0.986 220 N HN 0.351 nan 8.380 nan 0.000 0.428 221 K N 1.051 121.077 120.400 -0.625 0.000 2.147 221 K HA 0.020 4.336 4.320 -0.006 0.000 0.205 221 K C 1.959 178.322 176.600 -0.394 0.000 1.049 221 K CA 0.537 56.459 56.287 -0.608 0.000 0.936 221 K CB -0.323 31.614 32.500 -0.938 0.000 0.722 221 K HN 0.295 nan 8.250 nan 0.000 0.446 222 L N 0.014 120.991 121.223 -0.411 0.000 2.418 222 L HA 0.053 4.389 4.340 -0.006 0.000 0.218 222 L C 2.402 179.220 176.870 -0.086 0.000 1.125 222 L CA 0.363 55.082 54.840 -0.203 0.000 0.835 222 L CB -0.503 41.350 42.059 -0.343 0.000 0.953 222 L HN 0.009 nan 8.230 nan 0.000 0.454 223 A N 1.374 124.088 122.820 -0.177 0.000 1.883 223 A HA -0.129 4.187 4.320 -0.006 0.000 0.217 223 A C -0.079 177.409 177.584 -0.161 0.000 1.186 223 A CA 1.585 53.533 52.037 -0.147 0.000 0.624 223 A CB -1.756 17.151 19.000 -0.155 0.000 0.822 223 A HN 0.267 nan 8.150 nan 0.000 0.444 224 P HA -0.128 nan 4.420 nan 0.000 0.223 224 P C 0.148 177.214 177.300 -0.389 0.000 1.144 224 P CA 0.982 63.858 63.100 -0.374 0.000 0.783 224 P CB -0.163 31.202 31.700 -0.559 0.000 0.771 225 Y N -1.767 118.481 120.300 -0.087 0.000 2.485 225 Y HA 0.170 4.716 4.550 -0.007 0.000 0.260 225 Y C 0.695 176.566 175.900 -0.049 0.000 1.173 225 Y CA -0.468 57.598 58.100 -0.058 0.000 1.252 225 Y CB -0.712 37.715 38.460 -0.055 0.000 1.123 225 Y HN -0.074 nan 8.280 nan 0.000 0.524 226 D N -0.012 120.410 120.400 0.035 0.000 2.772 226 D HA -0.165 4.471 4.640 -0.006 0.000 0.233 226 D C -1.098 175.217 176.300 0.025 0.000 1.143 226 D CA 0.411 54.419 54.000 0.014 0.000 0.700 226 D CB -1.012 39.798 40.800 0.017 0.000 1.076 226 D HN 0.045 nan 8.370 nan 0.000 0.430 227 V N 0.820 120.749 119.914 0.026 0.000 2.581 227 V HA 0.608 4.724 4.120 -0.006 0.000 0.303 227 V C 0.562 176.625 176.094 -0.052 0.000 1.041 227 V CA -0.417 61.885 62.300 0.002 0.000 0.907 227 V CB 1.827 33.654 31.823 0.007 0.000 0.994 227 V HN 0.325 nan 8.190 nan 0.000 0.442 228 Q N 3.687 123.458 119.800 -0.047 0.000 2.496 228 Q HA 0.762 5.099 4.340 -0.006 0.000 0.286 228 Q C -1.504 174.461 176.000 -0.058 0.000 1.103 228 Q CA -1.057 54.704 55.803 -0.070 0.000 0.813 228 Q CB 2.282 30.994 28.738 -0.044 0.000 1.444 228 Q HN 0.569 nan 8.270 nan 0.000 0.443 229 L N 2.036 123.217 121.223 -0.071 0.000 2.281 229 L HA 0.322 4.658 4.340 -0.006 0.000 0.285 229 L C 0.090 176.970 176.870 0.017 0.000 1.074 229 L CA -0.623 54.208 54.840 -0.015 0.000 0.817 229 L CB 0.517 42.554 42.059 -0.037 0.000 1.168 229 L HN 0.549 nan 8.230 nan 0.000 0.434 230 E N 2.260 122.488 120.200 0.047 0.000 2.319 230 E HA 0.382 4.729 4.350 -0.006 0.000 0.268 230 E C -0.026 176.592 176.600 0.030 0.000 1.050 230 E CA -0.546 55.873 56.400 0.031 0.000 0.878 230 E CB 1.609 31.328 29.700 0.031 0.000 1.066 230 E HN 0.635 nan 8.360 nan 0.000 0.406 231 A N 0.864 123.696 122.820 0.019 0.000 2.561 231 A HA 0.323 4.639 4.320 -0.006 0.000 0.234 231 A C 1.329 178.924 177.584 0.018 0.000 1.055 231 A CA 1.042 53.091 52.037 0.019 0.000 0.756 231 A CB -0.476 18.532 19.000 0.013 0.000 0.986 231 A HN 0.831 nan 8.150 nan 0.000 0.505 232 G N 0.696 109.509 108.800 0.023 0.000 2.225 232 G HA2 -0.247 3.709 3.960 -0.006 0.000 0.254 232 G HA3 -0.247 3.709 3.960 -0.006 0.000 0.254 232 G C 0.369 175.275 174.900 0.010 0.000 0.988 232 G CA 0.610 45.717 45.100 0.012 0.000 0.625 232 G HN 0.983 nan 8.290 nan 0.000 0.527 233 Q N -0.138 119.682 119.800 0.034 0.000 2.394 233 Q HA 0.551 4.887 4.340 -0.006 0.000 0.248 233 Q C 0.176 176.227 176.000 0.085 0.000 0.992 233 Q CA 0.143 55.978 55.803 0.054 0.000 0.888 233 Q CB 0.922 29.718 28.738 0.097 0.000 1.257 233 Q HN 0.501 nan 8.270 nan 0.000 0.462 234 I N 2.984 123.616 120.570 0.104 0.000 2.354 234 I HA 0.264 4.430 4.170 -0.006 0.000 0.292 234 I C -0.589 175.662 176.117 0.223 0.000 0.989 234 I CA -0.495 60.903 61.300 0.163 0.000 1.188 234 I CB 1.088 39.199 38.000 0.184 0.000 1.342 234 I HN 0.337 nan 8.210 nan 0.000 0.457 235 I N 7.309 128.029 120.570 0.250 0.000 2.382 235 I HA 0.301 4.467 4.170 -0.006 0.000 0.286 235 I C -0.373 175.928 176.117 0.306 0.000 1.002 235 I CA -0.710 60.751 61.300 0.268 0.000 1.135 235 I CB 1.296 39.432 38.000 0.227 0.000 1.288 235 I HN 0.335 nan 8.210 nan 0.000 0.448 236 L N 5.074 126.447 121.223 0.250 0.000 2.319 236 L HA 0.392 4.728 4.340 -0.006 0.000 0.280 236 L C 1.487 178.504 176.870 0.244 0.000 1.099 236 L CA 0.491 55.467 54.840 0.226 0.000 0.828 236 L CB 1.372 43.516 42.059 0.141 0.000 1.150 236 L HN 0.771 nan 8.230 nan 0.000 0.442 237 G N 1.783 110.761 108.800 0.297 0.000 2.712 237 G HA2 0.447 4.403 3.960 -0.006 0.000 0.212 237 G HA3 0.447 4.403 3.960 -0.006 0.000 0.212 237 G C 0.558 175.567 174.900 0.183 0.000 1.142 237 G CA 0.570 45.830 45.100 0.267 0.000 0.789 237 G HN 1.016 nan 8.290 nan 0.000 0.535 238 G N -1.201 107.697 108.800 0.164 0.000 2.465 238 G HA2 0.274 4.230 3.960 -0.006 0.000 0.681 238 G HA3 0.274 4.230 3.960 -0.006 0.000 0.681 238 G C -0.535 174.439 174.900 0.123 0.000 1.340 238 G CA -0.084 45.082 45.100 0.109 0.000 0.884 238 G HN 0.728 nan 8.290 nan 0.000 0.650 239 S N -0.481 115.248 115.700 0.047 0.000 2.545 239 S HA 0.631 5.098 4.470 -0.006 0.000 0.275 239 S C 1.129 175.755 174.600 0.043 0.000 1.299 239 S CA 0.135 58.315 58.200 -0.033 0.000 1.048 239 S CB 0.087 63.231 63.200 -0.092 0.000 0.938 239 S HN 1.468 nan 8.310 nan 0.000 0.496 240 F N 2.124 122.065 119.950 -0.016 0.000 2.664 240 F HA 0.370 4.893 4.527 -0.007 0.000 0.303 240 F C 0.734 176.504 175.800 -0.051 0.000 1.092 240 F CA -0.645 57.332 58.000 -0.039 0.000 1.305 240 F CB -0.658 38.315 39.000 -0.045 0.000 1.054 240 F HN 0.465 nan 8.300 nan 0.000 0.565 241 T N -1.798 112.650 114.554 -0.176 0.000 2.930 241 T HA 0.535 4.881 4.350 -0.006 0.000 0.290 241 T C -0.222 174.423 174.700 -0.092 0.000 1.052 241 T CA -1.037 60.989 62.100 -0.123 0.000 1.017 241 T CB 1.959 70.715 68.868 -0.187 0.000 1.137 241 T HN 0.201 nan 8.240 nan 0.000 0.511 242 R N 1.447 121.909 120.500 -0.064 0.000 2.694 242 R HA 0.359 4.695 4.340 -0.006 0.000 0.268 242 R C -2.287 173.972 176.300 -0.069 0.000 1.061 242 R CA -1.284 54.782 56.100 -0.057 0.000 1.133 242 R CB 0.028 30.303 30.300 -0.042 0.000 1.020 242 R HN 0.500 nan 8.270 nan 0.000 0.475 243 P HA 0.115 nan 4.420 nan 0.000 0.277 243 P C -0.945 176.324 177.300 -0.052 0.000 1.240 243 P CA -0.267 62.787 63.100 -0.077 0.000 0.798 243 P CB 0.876 32.526 31.700 -0.082 0.000 0.979 244 V N 4.231 124.122 119.914 -0.038 0.000 2.540 244 V HA 0.349 4.465 4.120 -0.006 0.000 0.302 244 V C -2.268 173.837 176.094 0.019 0.000 1.035 244 V CA -2.232 60.082 62.300 0.024 0.000 0.873 244 V CB 1.765 33.666 31.823 0.130 0.000 0.992 244 V HN 0.488 nan 8.190 nan 0.000 0.428 245 P HA 0.240 nan 4.420 nan 0.000 0.268 245 P C -0.837 176.459 177.300 -0.006 0.000 1.205 245 P CA 0.095 63.169 63.100 -0.045 0.000 0.771 245 P CB 0.595 32.269 31.700 -0.044 0.000 0.858 246 A N 3.655 126.350 122.820 -0.208 0.000 2.287 246 A HA 0.664 4.980 4.320 -0.006 0.000 0.317 246 A C -0.189 177.141 177.584 -0.423 0.000 1.220 246 A CA -0.462 51.307 52.037 -0.446 0.000 0.835 246 A CB 0.465 18.607 19.000 -1.431 0.000 1.180 246 A HN 0.401 nan 8.150 nan 0.000 0.500 247 R N 1.057 121.416 120.500 -0.235 0.000 2.832 247 R HA 0.479 4.815 4.340 -0.006 0.000 0.271 247 R C -0.226 176.072 176.300 -0.003 0.000 0.996 247 R CA -0.879 55.160 56.100 -0.103 0.000 0.977 247 R CB 1.084 31.353 30.300 -0.052 0.000 1.168 247 R HN 0.743 nan 8.270 nan 0.000 0.482 248 K N 0.663 121.099 120.400 0.059 0.000 2.491 248 K HA 0.122 4.438 4.320 -0.006 0.000 0.279 248 K C 0.497 177.154 176.600 0.095 0.000 1.026 248 K CA 1.565 57.924 56.287 0.120 0.000 1.070 248 K CB -0.008 32.548 32.500 0.092 0.000 0.887 248 K HN 0.750 nan 8.250 nan 0.000 0.481 249 G N 3.124 112.002 108.800 0.130 0.000 2.217 249 G HA2 -0.208 3.748 3.960 -0.006 0.000 0.246 249 G HA3 -0.208 3.748 3.960 -0.006 0.000 0.246 249 G C -0.426 174.526 174.900 0.087 0.000 0.990 249 G CA 0.101 45.254 45.100 0.088 0.000 0.627 249 G HN 0.708 nan 8.290 nan 0.000 0.522 250 D N 1.566 122.038 120.400 0.121 0.000 2.389 250 D HA 0.513 5.149 4.640 -0.006 0.000 0.247 250 D C 0.451 176.843 176.300 0.153 0.000 1.128 250 D CA 0.745 54.776 54.000 0.051 0.000 0.884 250 D CB 1.128 41.925 40.800 -0.005 0.000 1.194 250 D HN 0.109 nan 8.370 nan 0.000 0.441 251 T N 2.400 116.955 114.554 0.001 0.000 2.824 251 T HA 0.473 4.819 4.350 -0.006 0.000 0.280 251 T C -0.227 174.440 174.700 -0.054 0.000 0.995 251 T CA -0.422 61.725 62.100 0.079 0.000 1.009 251 T CB 0.420 69.315 68.868 0.044 0.000 0.955 251 T HN 0.081 nan 8.240 nan 0.000 0.452 252 F N 1.486 121.523 119.950 0.145 0.000 2.508 252 F HA 0.509 5.032 4.527 -0.006 0.000 0.325 252 F C 0.328 176.226 175.800 0.164 0.000 1.090 252 F CA -0.852 57.237 58.000 0.148 0.000 0.945 252 F CB 1.686 40.766 39.000 0.133 0.000 1.156 252 F HN 0.603 nan 8.300 nan 0.000 0.463 253 H N 1.534 120.766 119.070 0.269 0.000 3.018 253 H HA 0.629 5.181 4.556 -0.006 0.000 0.334 253 H C -1.861 173.624 175.328 0.260 0.000 0.983 253 H CA -0.558 55.599 56.048 0.182 0.000 1.363 253 H CB 1.343 31.118 29.762 0.022 0.000 1.668 253 H HN 0.377 nan 8.280 nan 0.000 0.513 254 V N 4.832 124.810 119.914 0.106 0.000 2.357 254 V HA 0.164 4.280 4.120 -0.006 0.000 0.284 254 V C -0.231 175.961 176.094 0.163 0.000 1.018 254 V CA -0.722 61.671 62.300 0.155 0.000 0.841 254 V CB 1.266 33.135 31.823 0.076 0.000 0.991 254 V HN 0.782 nan 8.190 nan 0.000 0.437 255 D N 3.540 124.097 120.400 0.260 0.000 2.396 255 D HA 0.247 4.883 4.640 -0.006 0.000 0.225 255 D C -0.106 176.314 176.300 0.200 0.000 1.121 255 D CA -0.243 53.935 54.000 0.296 0.000 0.853 255 D CB 0.807 41.846 40.800 0.399 0.000 1.043 255 D HN 0.546 nan 8.370 nan 0.000 0.500 256 Y N 2.932 123.313 120.300 0.135 0.000 2.583 256 Y HA 0.282 4.828 4.550 -0.006 0.000 0.294 256 Y C 1.889 177.861 175.900 0.120 0.000 1.170 256 Y CA 0.055 58.238 58.100 0.138 0.000 1.265 256 Y CB 0.350 38.882 38.460 0.121 0.000 1.119 256 Y HN 0.691 nan 8.280 nan 0.000 0.522 257 G N 2.013 110.957 108.800 0.239 0.000 2.556 257 G HA2 -0.487 3.469 3.960 -0.006 0.000 0.283 257 G HA3 -0.487 3.469 3.960 -0.006 0.000 0.283 257 G C 0.900 175.889 174.900 0.149 0.000 1.177 257 G CA 0.564 45.767 45.100 0.172 0.000 0.978 257 G HN 0.547 nan 8.290 nan 0.000 0.554 258 N N 0.557 119.330 118.700 0.121 0.000 2.571 258 N HA 0.088 4.824 4.740 -0.006 0.000 0.189 258 N C 1.670 177.231 175.510 0.085 0.000 1.154 258 N CA 1.666 54.771 53.050 0.091 0.000 0.907 258 N CB -0.065 38.466 38.487 0.072 0.000 0.977 258 N HN 0.445 nan 8.380 nan 0.000 0.449 259 M N -0.180 119.488 119.600 0.114 0.000 2.494 259 M HA 0.284 4.761 4.480 -0.006 0.000 0.232 259 M C 0.851 177.172 176.300 0.035 0.000 1.137 259 M CA 0.291 55.630 55.300 0.065 0.000 1.012 259 M CB -0.936 31.705 32.600 0.068 0.000 1.567 259 M HN 0.351 nan 8.290 nan 0.000 0.486 260 G N 0.987 109.843 108.800 0.093 0.000 2.660 260 G HA2 -0.163 3.793 3.960 -0.006 0.000 0.215 260 G HA3 -0.163 3.793 3.960 -0.006 0.000 0.215 260 G C -0.419 174.558 174.900 0.129 0.000 1.345 260 G CA -0.233 44.911 45.100 0.074 0.000 0.877 260 G HN 0.616 nan 8.290 nan 0.000 0.549 261 S N -1.402 114.339 115.700 0.068 0.000 2.661 261 S HA 0.859 5.325 4.470 -0.006 0.000 0.285 261 S C -0.635 173.943 174.600 -0.038 0.000 1.138 261 S CA -0.567 57.664 58.200 0.050 0.000 0.855 261 S CB 2.313 65.461 63.200 -0.086 0.000 1.136 261 S HN 1.299 nan 8.310 nan 0.000 0.484 262 I N 1.885 122.423 120.570 -0.054 0.000 2.533 262 I HA 0.577 4.743 4.170 -0.006 0.000 0.290 262 I C -0.454 175.596 176.117 -0.112 0.000 1.056 262 I CA -0.534 60.738 61.300 -0.047 0.000 1.057 262 I CB 2.371 40.398 38.000 0.044 0.000 1.240 262 I HN 0.930 nan 8.210 nan 0.000 0.423 263 S N 4.480 120.134 115.700 -0.076 0.000 2.627 263 S HA 0.929 5.395 4.470 -0.006 0.000 0.283 263 S C -0.640 173.970 174.600 0.017 0.000 1.127 263 S CA -0.699 57.497 58.200 -0.006 0.000 0.863 263 S CB 2.312 65.523 63.200 0.019 0.000 1.121 263 S HN 1.005 nan 8.310 nan 0.000 0.479 264 C N -0.137 119.203 119.300 0.066 0.000 3.275 264 C HA 0.855 5.312 4.460 -0.006 0.000 0.340 264 C C -1.311 173.710 174.990 0.051 0.000 1.366 264 C CA -0.806 58.192 59.018 -0.033 0.000 1.227 264 C CB 0.865 28.491 27.740 -0.190 0.000 1.512 264 C HN 1.294 nan 8.230 nan 0.000 0.461 265 R N 0.623 121.084 120.500 -0.065 0.000 2.575 265 R HA 0.670 5.006 4.340 -0.006 0.000 0.293 265 R C -1.864 174.381 176.300 -0.091 0.000 0.983 265 R CA -0.532 55.592 56.100 0.041 0.000 0.887 265 R CB 1.279 31.601 30.300 0.037 0.000 1.184 265 R HN 0.748 nan 8.270 nan 0.000 0.445 266 F N 4.457 124.449 119.950 0.070 0.000 2.420 266 F HA 0.243 4.767 4.527 -0.006 0.000 0.352 266 F C 0.745 176.568 175.800 0.038 0.000 1.108 266 F CA -0.142 57.885 58.000 0.045 0.000 1.162 266 F CB 1.391 40.441 39.000 0.084 0.000 1.118 266 F HN 0.214 nan 8.300 nan 0.000 0.510 267 V N 0.000 119.983 119.914 0.115 0.000 2.409 267 V HA 0.000 4.116 4.120 -0.006 0.000 0.244 267 V CA 0.000 62.350 62.300 0.083 0.000 1.235 267 V CB 0.000 31.842 31.823 0.032 0.000 1.184 267 V HN 0.000 nan 8.190 nan 0.000 0.556