REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2eb6_1_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 IDARCHNIDP DATA SEQUENCE ETQRPRKVFD TISDNAANAG VILGGRPIKP DELDLRWISA LMYRNGVIEE DATA SEQUENCE TGVAAGVLNH PANGVAWLAN KLAPYDVQLE AGQIILGGSF TRPVPARKGD DATA SEQUENCE TFHVDYGNMG SISCRFV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.241 176.300 -0.099 0.000 1.140 1 M CA 0.000 55.199 55.300 -0.168 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 F N 2.569 122.540 119.950 0.035 0.000 2.485 2 F HA 0.321 4.844 4.527 -0.005 0.000 0.327 2 F C 1.219 176.847 175.800 -0.286 0.000 1.203 2 F CA -0.176 57.742 58.000 -0.136 0.000 1.295 2 F CB 0.189 39.052 39.000 -0.229 0.000 1.191 2 F HN 0.641 nan 8.300 nan 0.000 0.588 3 D N 0.726 121.117 120.400 -0.016 0.000 2.360 3 D HA 0.034 4.671 4.640 -0.006 0.000 0.242 3 D C 0.818 176.997 176.300 -0.201 0.000 1.184 3 D CA -0.462 53.500 54.000 -0.062 0.000 0.930 3 D CB 0.796 41.607 40.800 0.019 0.000 1.161 3 D HN 0.589 nan 8.370 nan 0.000 0.447 4 K N -0.096 120.285 120.400 -0.032 0.000 2.074 4 K HA -0.310 4.007 4.320 -0.006 0.000 0.209 4 K C 2.035 178.663 176.600 0.047 0.000 1.048 4 K CA 1.517 57.836 56.287 0.053 0.000 0.926 4 K CB -0.301 32.260 32.500 0.102 0.000 0.713 4 K HN 0.555 nan 8.250 nan 0.000 0.444 5 H N -0.227 118.821 119.070 -0.037 0.000 2.387 5 H HA -0.045 4.508 4.556 -0.006 0.000 0.299 5 H C 1.585 176.880 175.328 -0.054 0.000 1.090 5 H CA 2.310 58.342 56.048 -0.027 0.000 1.332 5 H CB -0.109 29.639 29.762 -0.022 0.000 1.386 5 H HN 0.157 nan 8.280 nan 0.000 0.516 6 T N -0.632 113.835 114.554 -0.145 0.000 2.821 6 T HA -0.118 4.228 4.350 -0.006 0.000 0.267 6 T C 1.526 176.089 174.700 -0.228 0.000 1.046 6 T CA 1.579 63.534 62.100 -0.242 0.000 1.139 6 T CB -0.370 68.342 68.868 -0.259 0.000 0.871 6 T HN 0.627 nan 8.240 nan 0.000 0.454 7 H N 0.695 119.719 119.070 -0.078 0.000 2.353 7 H HA -0.055 4.498 4.556 -0.006 0.000 0.300 7 H C 2.593 177.863 175.328 -0.096 0.000 1.090 7 H CA 1.379 57.390 56.048 -0.062 0.000 1.327 7 H CB -0.170 29.602 29.762 0.017 0.000 1.383 7 H HN 0.219 nan 8.280 nan 0.000 0.508 8 T N 0.936 115.500 114.554 0.017 0.000 2.788 8 T HA -0.138 4.208 4.350 -0.006 0.000 0.268 8 T C 2.093 176.717 174.700 -0.126 0.000 1.044 8 T CA 0.878 62.953 62.100 -0.042 0.000 1.139 8 T CB -0.265 68.575 68.868 -0.047 0.000 0.867 8 T HN 0.197 nan 8.240 nan 0.000 0.454 9 L N 0.265 121.350 121.223 -0.230 0.000 2.046 9 L HA -0.021 4.315 4.340 -0.006 0.000 0.208 9 L C 2.243 179.017 176.870 -0.160 0.000 1.077 9 L CA 1.343 56.048 54.840 -0.224 0.000 0.747 9 L CB -0.260 41.630 42.059 -0.281 0.000 0.896 9 L HN 0.267 nan 8.230 nan 0.000 0.432 10 I N -0.697 119.767 120.570 -0.177 0.000 2.252 10 I HA -0.272 3.894 4.170 -0.006 0.000 0.245 10 I C 2.697 178.688 176.117 -0.209 0.000 1.102 10 I CA 1.057 62.247 61.300 -0.182 0.000 1.385 10 I CB -0.571 37.289 38.000 -0.234 0.000 1.064 10 I HN 0.266 nan 8.210 nan 0.000 0.414 11 A N 0.307 123.022 122.820 -0.176 0.000 1.908 11 A HA -0.274 4.043 4.320 -0.006 0.000 0.218 11 A C 2.273 179.648 177.584 -0.348 0.000 1.181 11 A CA 1.699 53.593 52.037 -0.237 0.000 0.627 11 A CB -0.667 18.320 19.000 -0.021 0.000 0.818 11 A HN 0.474 nan 8.150 nan 0.000 0.445 12 Q N -0.909 118.778 119.800 -0.190 0.000 2.170 12 Q HA -0.139 4.197 4.340 -0.006 0.000 0.203 12 Q C 2.337 178.224 176.000 -0.189 0.000 0.976 12 Q CA 1.394 57.109 55.803 -0.147 0.000 0.858 12 Q CB -0.125 28.564 28.738 -0.081 0.000 0.907 12 Q HN 0.629 nan 8.270 nan 0.000 0.433 13 R N 0.070 120.447 120.500 -0.205 0.000 2.073 13 R HA -0.042 4.295 4.340 -0.006 0.000 0.229 13 R C 2.267 178.402 176.300 -0.275 0.000 1.120 13 R CA 0.803 56.793 56.100 -0.182 0.000 0.967 13 R CB -0.195 30.030 30.300 -0.125 0.000 0.862 13 R HN 0.223 nan 8.270 nan 0.000 0.436 14 L N 0.508 121.454 121.223 -0.463 0.000 2.046 14 L HA -0.218 4.119 4.340 -0.006 0.000 0.208 14 L C 2.062 178.471 176.870 -0.768 0.000 1.077 14 L CA 1.469 55.870 54.840 -0.731 0.000 0.747 14 L CB -0.415 40.935 42.059 -1.181 0.000 0.896 14 L HN 0.174 nan 8.230 nan 0.000 0.432 15 D N -0.971 118.988 120.400 -0.735 0.000 2.117 15 D HA -0.210 4.426 4.640 -0.006 0.000 0.197 15 D C 2.294 178.583 176.300 -0.019 0.000 0.987 15 D CA 1.040 54.946 54.000 -0.157 0.000 0.829 15 D CB 0.171 40.985 40.800 0.023 0.000 0.961 15 D HN 0.149 nan 8.370 nan 0.000 0.460 16 Q N -0.099 119.649 119.800 -0.086 0.000 2.124 16 Q HA -0.082 4.255 4.340 -0.006 0.000 0.202 16 Q C 2.242 178.220 176.000 -0.036 0.000 0.977 16 Q CA 1.270 57.048 55.803 -0.041 0.000 0.850 16 Q CB -0.541 28.166 28.738 -0.052 0.000 0.901 16 Q HN 0.392 nan 8.270 nan 0.000 0.429 17 A N 1.156 123.929 122.820 -0.079 0.000 1.883 17 A HA -0.251 4.066 4.320 -0.006 0.000 0.217 17 A C 2.045 179.627 177.584 -0.003 0.000 1.186 17 A CA 1.843 53.843 52.037 -0.062 0.000 0.624 17 A CB -0.582 18.351 19.000 -0.112 0.000 0.822 17 A HN 0.478 nan 8.150 nan 0.000 0.444 18 E N -0.228 120.001 120.200 0.049 0.000 2.051 18 E HA -0.214 4.133 4.350 -0.006 0.000 0.192 18 E C 2.003 178.653 176.600 0.083 0.000 0.991 18 E CA 1.476 57.959 56.400 0.138 0.000 0.799 18 E CB -0.104 29.795 29.700 0.331 0.000 0.748 18 E HN 0.621 nan 8.360 nan 0.000 0.449 19 K N -0.271 120.172 120.400 0.072 0.000 2.057 19 K HA -0.102 4.214 4.320 -0.006 0.000 0.206 19 K C 2.190 178.799 176.600 0.014 0.000 1.050 19 K CA 1.158 57.469 56.287 0.041 0.000 0.935 19 K CB 0.099 32.625 32.500 0.044 0.000 0.715 19 K HN 0.101 nan 8.250 nan 0.000 0.439 20 Q N 0.259 120.066 119.800 0.010 0.000 2.425 20 Q HA 0.072 4.408 4.340 -0.006 0.000 0.204 20 Q C -0.182 175.820 176.000 0.002 0.000 0.933 20 Q CA 0.235 56.040 55.803 0.003 0.000 0.939 20 Q CB 0.527 29.265 28.738 -0.001 0.000 1.044 20 Q HN 0.153 nan 8.270 nan 0.000 0.513 21 R N 1.086 121.590 120.500 0.006 0.000 3.422 21 R HA -0.175 4.162 4.340 -0.006 0.000 0.267 21 R C -0.929 175.372 176.300 0.002 0.000 1.074 21 R CA 0.632 56.739 56.100 0.011 0.000 0.718 21 R CB -1.660 28.646 30.300 0.010 0.000 1.157 21 R HN 0.227 nan 8.270 nan 0.000 0.440 22 E N 0.405 120.596 120.200 -0.014 0.000 2.255 22 E HA 0.156 4.503 4.350 -0.006 0.000 0.256 22 E C -0.609 175.942 176.600 -0.082 0.000 0.887 22 E CA -0.724 55.658 56.400 -0.029 0.000 0.782 22 E CB 1.542 31.235 29.700 -0.011 0.000 1.214 22 E HN 0.155 nan 8.360 nan 0.000 0.417 23 Q N 2.370 122.069 119.800 -0.169 0.000 2.392 23 Q HA 0.232 4.569 4.340 -0.006 0.000 0.262 23 Q C 0.356 176.160 176.000 -0.327 0.000 1.003 23 Q CA 0.188 55.782 55.803 -0.347 0.000 0.888 23 Q CB 0.836 29.162 28.738 -0.686 0.000 1.260 23 Q HN 0.547 nan 8.270 nan 0.000 0.435 24 I N -1.983 118.453 120.570 -0.223 0.000 2.924 24 I HA 0.500 4.667 4.170 -0.006 0.000 0.316 24 I C 0.093 176.244 176.117 0.057 0.000 1.014 24 I CA -1.194 60.071 61.300 -0.058 0.000 1.106 24 I CB 1.217 39.186 38.000 -0.053 0.000 1.311 24 I HN 0.444 nan 8.210 nan 0.000 0.502 25 R N 2.182 122.775 120.500 0.155 0.000 2.679 25 R HA 0.327 4.663 4.340 -0.006 0.000 0.268 25 R C -0.047 176.317 176.300 0.106 0.000 1.044 25 R CA 0.029 56.234 56.100 0.176 0.000 1.105 25 R CB 0.722 31.079 30.300 0.095 0.000 0.989 25 R HN 0.911 nan 8.270 nan 0.000 0.447 26 A N 4.506 127.392 122.820 0.111 0.000 2.567 26 A HA -0.041 4.276 4.320 -0.006 0.000 0.240 26 A C 1.471 179.116 177.584 0.102 0.000 1.053 26 A CA 0.140 52.232 52.037 0.092 0.000 0.755 26 A CB -0.085 18.972 19.000 0.094 0.000 0.978 26 A HN 0.883 nan 8.150 nan 0.000 0.507 27 I N 2.626 123.260 120.570 0.107 0.000 2.264 27 I HA -0.290 3.877 4.170 -0.006 0.000 0.248 27 I C 2.619 178.866 176.117 0.217 0.000 1.111 27 I CA 1.947 63.344 61.300 0.162 0.000 1.382 27 I CB -0.254 37.801 38.000 0.092 0.000 1.060 27 I HN 0.842 nan 8.210 nan 0.000 0.418 28 S N 0.808 116.610 115.700 0.170 0.000 2.442 28 S HA -0.073 4.394 4.470 -0.006 0.000 0.236 28 S C 1.863 176.533 174.600 0.118 0.000 1.007 28 S CA 0.824 59.118 58.200 0.156 0.000 0.965 28 S CB -0.600 62.717 63.200 0.195 0.000 0.773 28 S HN 0.443 nan 8.310 nan 0.000 0.504 29 L N 0.951 122.231 121.223 0.096 0.000 2.127 29 L HA 0.068 4.405 4.340 -0.006 0.000 0.203 29 L C 2.157 179.023 176.870 -0.006 0.000 1.080 29 L CA 1.053 55.921 54.840 0.045 0.000 0.768 29 L CB -0.417 41.664 42.059 0.038 0.000 0.924 29 L HN 0.198 nan 8.230 nan 0.000 0.444 30 D N -0.691 119.698 120.400 -0.018 0.000 2.224 30 D HA -0.085 4.551 4.640 -0.006 0.000 0.205 30 D C -0.021 176.014 176.300 -0.441 0.000 0.965 30 D CA 1.233 55.105 54.000 -0.213 0.000 0.852 30 D CB 0.194 40.866 40.800 -0.212 0.000 0.947 30 D HN 0.265 nan 8.370 nan 0.000 0.494 31 Y N -0.541 119.739 120.300 -0.033 0.000 2.787 31 Y HA 0.266 4.813 4.550 -0.005 0.000 0.352 31 Y C -1.790 174.143 175.900 0.055 0.000 1.027 31 Y CA -1.878 56.210 58.100 -0.021 0.000 1.219 31 Y CB 1.860 40.283 38.460 -0.061 0.000 1.110 31 Y HN -0.122 nan 8.280 nan 0.000 0.614 32 P HA -0.117 nan 4.420 nan 0.000 0.223 32 P C 0.977 178.312 177.300 0.059 0.000 1.151 32 P CA 1.139 64.281 63.100 0.070 0.000 0.787 32 P CB 0.493 32.214 31.700 0.035 0.000 0.788 33 E N -0.927 119.368 120.200 0.159 0.000 2.476 33 E HA 0.119 4.466 4.350 -0.006 0.000 0.191 33 E C 0.525 177.100 176.600 -0.040 0.000 1.064 33 E CA -0.365 56.094 56.400 0.099 0.000 0.866 33 E CB -0.804 29.014 29.700 0.195 0.000 0.952 33 E HN 0.208 nan 8.360 nan 0.000 0.492 34 I N 1.592 122.152 120.570 -0.016 0.000 2.683 34 I HA -0.035 4.132 4.170 -0.006 0.000 0.286 34 I C 0.404 176.111 176.117 -0.684 0.000 1.175 34 I CA 0.265 61.409 61.300 -0.260 0.000 1.429 34 I CB 0.506 38.482 38.000 -0.041 0.000 1.371 34 I HN 0.090 nan 8.210 nan 0.000 0.569 35 T N 3.895 118.152 114.554 -0.494 0.000 2.937 35 T HA 0.295 4.642 4.350 -0.006 0.000 0.283 35 T C 1.060 175.806 174.700 0.076 0.000 1.012 35 T CA -0.667 61.271 62.100 -0.270 0.000 0.997 35 T CB 1.524 70.312 68.868 -0.134 0.000 1.136 35 T HN 0.652 nan 8.240 nan 0.000 0.551 36 I N 0.386 121.195 120.570 0.398 0.000 2.315 36 I HA -0.096 4.070 4.170 -0.006 0.000 0.248 36 I C 2.197 178.483 176.117 0.283 0.000 1.117 36 I CA 1.530 63.069 61.300 0.398 0.000 1.404 36 I CB -0.123 38.079 38.000 0.337 0.000 1.071 36 I HN 0.743 nan 8.210 nan 0.000 0.419 37 E N 0.870 121.191 120.200 0.202 0.000 2.077 37 E HA -0.232 4.114 4.350 -0.006 0.000 0.193 37 E C 1.838 178.486 176.600 0.081 0.000 0.989 37 E CA 1.483 57.985 56.400 0.170 0.000 0.800 37 E CB -0.272 29.490 29.700 0.104 0.000 0.746 37 E HN 0.503 nan 8.360 nan 0.000 0.452 38 D N 0.090 120.490 120.400 0.000 0.000 2.097 38 D HA -0.148 4.489 4.640 -0.006 0.000 0.195 38 D C 1.898 178.153 176.300 -0.076 0.000 0.989 38 D CA 1.503 55.472 54.000 -0.051 0.000 0.827 38 D CB -0.281 40.454 40.800 -0.109 0.000 0.966 38 D HN 0.203 nan 8.370 nan 0.000 0.456 39 A N 0.376 123.194 122.820 -0.003 0.000 1.883 39 A HA -0.227 4.089 4.320 -0.006 0.000 0.217 39 A C 2.098 179.572 177.584 -0.182 0.000 1.186 39 A CA 1.322 53.318 52.037 -0.068 0.000 0.624 39 A CB -1.148 17.825 19.000 -0.044 0.000 0.822 39 A HN 0.245 nan 8.150 nan 0.000 0.444 40 Y N -0.186 120.077 120.300 -0.061 0.000 2.293 40 Y HA -0.025 4.523 4.550 -0.004 0.000 0.291 40 Y C 2.872 178.679 175.900 -0.154 0.000 1.137 40 Y CA 0.690 58.720 58.100 -0.118 0.000 1.202 40 Y CB -0.528 37.872 38.460 -0.100 0.000 0.990 40 Y HN 0.337 nan 8.280 nan 0.000 0.537 41 A N -0.531 122.235 122.820 -0.090 0.000 1.933 41 A HA -0.140 4.176 4.320 -0.006 0.000 0.218 41 A C 2.393 179.818 177.584 -0.265 0.000 1.175 41 A CA 1.889 53.751 52.037 -0.291 0.000 0.628 41 A CB -1.139 17.417 19.000 -0.741 0.000 0.814 41 A HN 0.240 nan 8.150 nan 0.000 0.444 42 V N 0.041 119.819 119.914 -0.228 0.000 2.307 42 V HA -0.314 3.803 4.120 -0.006 0.000 0.245 42 V C 2.732 178.853 176.094 0.045 0.000 1.045 42 V CA 2.286 64.551 62.300 -0.059 0.000 1.024 42 V CB -0.815 30.985 31.823 -0.038 0.000 0.651 42 V HN 0.791 nan 8.190 nan 0.000 0.449 43 Q N 0.039 119.861 119.800 0.036 0.000 2.061 43 Q HA -0.258 4.079 4.340 -0.006 0.000 0.204 43 Q C 2.488 178.559 176.000 0.117 0.000 0.984 43 Q CA 1.916 57.789 55.803 0.116 0.000 0.846 43 Q CB -0.105 28.658 28.738 0.040 0.000 0.902 43 Q HN 0.546 nan 8.270 nan 0.000 0.421 44 R N -0.088 120.446 120.500 0.056 0.000 2.091 44 R HA -0.137 4.200 4.340 -0.006 0.000 0.238 44 R C 2.287 178.626 176.300 0.065 0.000 1.136 44 R CA 1.362 57.483 56.100 0.035 0.000 0.959 44 R CB -0.132 30.151 30.300 -0.029 0.000 0.856 44 R HN 0.317 nan 8.270 nan 0.000 0.437 45 E N -0.210 120.040 120.200 0.083 0.000 2.077 45 E HA -0.212 4.135 4.350 -0.006 0.000 0.193 45 E C 1.595 178.310 176.600 0.192 0.000 0.989 45 E CA 0.851 57.319 56.400 0.114 0.000 0.800 45 E CB -0.244 29.520 29.700 0.105 0.000 0.746 45 E HN 0.380 nan 8.360 nan 0.000 0.452 46 W N 1.471 122.767 121.300 -0.008 0.000 2.358 46 W HA -0.153 4.504 4.660 -0.005 0.000 0.303 46 W C 2.087 178.607 176.519 0.001 0.000 1.208 46 W CA 0.970 58.312 57.345 -0.005 0.000 1.274 46 W CB -0.680 28.773 29.460 -0.011 0.000 1.138 46 W HN -0.175 nan 8.180 nan 0.000 0.515 47 V N 1.242 121.177 119.914 0.036 0.000 2.343 47 V HA -0.300 3.816 4.120 -0.006 0.000 0.247 47 V C 2.670 178.745 176.094 -0.031 0.000 1.051 47 V CA 2.336 64.578 62.300 -0.096 0.000 1.036 47 V CB -0.990 30.796 31.823 -0.060 0.000 0.654 47 V HN 0.157 nan 8.190 nan 0.000 0.451 48 R N -0.194 120.324 120.500 0.030 0.000 2.083 48 R HA -0.168 4.168 4.340 -0.006 0.000 0.237 48 R C 2.316 178.643 176.300 0.045 0.000 1.137 48 R CA 1.781 57.903 56.100 0.036 0.000 0.951 48 R CB -0.334 29.997 30.300 0.051 0.000 0.851 48 R HN 0.454 nan 8.270 nan 0.000 0.434 49 L N 0.625 121.901 121.223 0.087 0.000 2.017 49 L HA -0.198 4.138 4.340 -0.006 0.000 0.208 49 L C 2.544 179.454 176.870 0.067 0.000 1.073 49 L CA 1.694 56.596 54.840 0.105 0.000 0.745 49 L CB -0.325 41.850 42.059 0.194 0.000 0.894 49 L HN 0.182 nan 8.230 nan 0.000 0.432 50 K N -0.070 120.343 120.400 0.021 0.000 2.148 50 K HA -0.075 4.242 4.320 -0.006 0.000 0.204 50 K C 2.050 178.624 176.600 -0.042 0.000 1.050 50 K CA 1.082 57.344 56.287 -0.042 0.000 0.942 50 K CB -0.061 32.320 32.500 -0.197 0.000 0.724 50 K HN 0.277 nan 8.250 nan 0.000 0.446 51 I N 0.902 121.448 120.570 -0.039 0.000 2.286 51 I HA -0.214 3.953 4.170 -0.006 0.000 0.245 51 I C 2.461 178.572 176.117 -0.010 0.000 1.104 51 I CA 0.809 62.091 61.300 -0.029 0.000 1.397 51 I CB -0.343 37.640 38.000 -0.028 0.000 1.072 51 I HN 0.106 nan 8.210 nan 0.000 0.417 52 A N 0.524 123.347 122.820 0.005 0.000 1.978 52 A HA -0.223 4.094 4.320 -0.006 0.000 0.220 52 A C 2.147 179.739 177.584 0.012 0.000 1.170 52 A CA 1.576 53.621 52.037 0.013 0.000 0.636 52 A CB -0.569 18.446 19.000 0.026 0.000 0.810 52 A HN 0.452 nan 8.150 nan 0.000 0.448 53 E N -1.834 118.375 120.200 0.014 0.000 2.338 53 E HA 0.077 4.423 4.350 -0.006 0.000 0.197 53 E C 1.186 177.786 176.600 0.001 0.000 1.007 53 E CA 0.536 56.944 56.400 0.013 0.000 0.849 53 E CB -0.123 29.589 29.700 0.020 0.000 0.774 53 E HN 0.774 nan 8.360 nan 0.000 0.506 54 G N 0.915 109.711 108.800 -0.007 0.000 2.234 54 G HA2 -0.150 3.806 3.960 -0.006 0.000 0.153 54 G HA3 -0.150 3.806 3.960 -0.006 0.000 0.153 54 G C 0.030 174.916 174.900 -0.024 0.000 1.013 54 G CA -0.581 44.511 45.100 -0.013 0.000 0.712 54 G HN 0.012 nan 8.290 nan 0.000 0.491 55 R N 0.113 120.594 120.500 -0.030 0.000 2.546 55 R HA 0.711 5.048 4.340 -0.006 0.000 0.266 55 R C -0.403 175.872 176.300 -0.041 0.000 1.086 55 R CA 0.023 56.098 56.100 -0.042 0.000 1.160 55 R CB 0.858 31.124 30.300 -0.057 0.000 1.138 55 R HN 0.110 nan 8.270 nan 0.000 0.567 56 T N 1.455 115.982 114.554 -0.045 0.000 2.861 56 T HA 0.235 4.581 4.350 -0.006 0.000 0.287 56 T C -0.925 173.746 174.700 -0.050 0.000 1.003 56 T CA -0.749 61.324 62.100 -0.046 0.000 0.977 56 T CB 1.471 70.310 68.868 -0.049 0.000 0.996 56 T HN 0.248 nan 8.240 nan 0.000 0.448 57 L N 3.613 124.804 121.223 -0.054 0.000 2.462 57 L HA 0.301 4.637 4.340 -0.006 0.000 0.272 57 L C 0.882 177.714 176.870 -0.064 0.000 1.166 57 L CA 0.673 55.469 54.840 -0.072 0.000 0.880 57 L CB 0.236 42.248 42.059 -0.078 0.000 1.142 57 L HN 0.459 nan 8.230 nan 0.000 0.473 58 K N 3.682 124.055 120.400 -0.045 0.000 2.412 58 K HA 0.504 4.820 4.320 -0.006 0.000 0.202 58 K C 0.400 176.999 176.600 -0.003 0.000 1.102 58 K CA 0.537 56.796 56.287 -0.047 0.000 1.027 58 K CB 1.098 33.537 32.500 -0.101 0.000 0.931 58 K HN 0.852 nan 8.250 nan 0.000 0.557 59 G N -0.199 108.572 108.800 -0.047 0.000 2.367 59 G HA2 0.217 4.173 3.960 -0.006 0.000 0.272 59 G HA3 0.217 4.173 3.960 -0.006 0.000 0.272 59 G C -1.616 173.120 174.900 -0.274 0.000 1.271 59 G CA -0.779 44.307 45.100 -0.023 0.000 0.893 59 G HN 0.093 nan 8.290 nan 0.000 0.485 60 H N -0.424 118.713 119.070 0.113 0.000 3.008 60 H HA 0.612 5.165 4.556 -0.006 0.000 0.354 60 H C -0.758 174.648 175.328 0.130 0.000 1.252 60 H CA -0.506 55.610 56.048 0.113 0.000 1.117 60 H CB 2.434 32.248 29.762 0.086 0.000 1.857 60 H HN 0.749 nan 8.280 nan 0.000 0.547 61 K N 0.521 121.092 120.400 0.284 0.000 2.395 61 K HA 0.632 4.949 4.320 -0.006 0.000 0.247 61 K C -1.325 175.445 176.600 0.283 0.000 0.973 61 K CA -0.665 55.757 56.287 0.223 0.000 0.828 61 K CB 1.514 34.093 32.500 0.132 0.000 1.272 61 K HN 0.314 nan 8.250 nan 0.000 0.439 62 I N 1.118 121.829 120.570 0.234 0.000 2.433 62 I HA 0.664 4.831 4.170 -0.006 0.000 0.292 62 I C 0.234 176.426 176.117 0.125 0.000 1.001 62 I CA -0.120 61.325 61.300 0.242 0.000 1.119 62 I CB 2.177 40.304 38.000 0.211 0.000 1.289 62 I HN 0.896 nan 8.210 nan 0.000 0.438 63 G N 4.343 113.200 108.800 0.095 0.000 3.015 63 G HA2 0.663 4.620 3.960 -0.006 0.000 0.281 63 G HA3 0.663 4.620 3.960 -0.006 0.000 0.281 63 G C -0.224 174.657 174.900 -0.031 0.000 1.386 63 G CA -1.022 44.094 45.100 0.027 0.000 0.959 63 G HN 0.615 nan 8.290 nan 0.000 0.522 64 L N -0.417 120.782 121.223 -0.041 0.000 3.678 64 L HA -0.260 4.077 4.340 -0.006 0.000 0.425 64 L C 2.076 178.884 176.870 -0.103 0.000 1.240 64 L CA 0.586 55.386 54.840 -0.066 0.000 0.876 64 L CB -1.958 40.063 42.059 -0.064 0.000 1.766 64 L HN 0.827 nan 8.230 nan 0.000 0.917 65 T N -5.167 109.333 114.554 -0.091 0.000 3.043 65 T HA 0.046 4.392 4.350 -0.006 0.000 0.263 65 T C 1.141 175.790 174.700 -0.086 0.000 1.094 65 T CA 0.589 62.622 62.100 -0.112 0.000 1.127 65 T CB 0.118 68.942 68.868 -0.075 0.000 0.905 65 T HN 0.588 nan 8.240 nan 0.000 0.490 66 S N 0.729 116.393 115.700 -0.060 0.000 2.632 66 S HA 0.406 4.872 4.470 -0.006 0.000 0.267 66 S C 1.043 175.612 174.600 -0.052 0.000 1.276 66 S CA -0.966 57.206 58.200 -0.048 0.000 0.998 66 S CB 1.223 64.404 63.200 -0.033 0.000 0.953 66 S HN -0.015 nan 8.310 nan 0.000 0.547 67 K N 1.043 121.417 120.400 -0.044 0.000 2.155 67 K HA 0.084 4.400 4.320 -0.006 0.000 0.203 67 K C 2.349 178.928 176.600 -0.034 0.000 1.052 67 K CA 1.345 57.608 56.287 -0.040 0.000 0.948 67 K CB -1.316 31.164 32.500 -0.033 0.000 0.728 67 K HN 0.768 nan 8.250 nan 0.000 0.448 68 A N 1.367 124.169 122.820 -0.031 0.000 1.883 68 A HA -0.161 4.156 4.320 -0.006 0.000 0.217 68 A C 2.190 179.755 177.584 -0.031 0.000 1.186 68 A CA 1.578 53.599 52.037 -0.027 0.000 0.624 68 A CB -0.303 18.683 19.000 -0.024 0.000 0.822 68 A HN 0.116 nan 8.150 nan 0.000 0.444 69 M N -0.753 118.824 119.600 -0.037 0.000 2.156 69 M HA -0.101 4.376 4.480 -0.006 0.000 0.264 69 M C 2.263 178.534 176.300 -0.049 0.000 1.067 69 M CA 1.341 56.615 55.300 -0.042 0.000 1.131 69 M CB -1.442 31.130 32.600 -0.045 0.000 1.368 69 M HN 0.529 nan 8.290 nan 0.000 0.416 70 Q N -0.284 119.484 119.800 -0.053 0.000 2.084 70 Q HA -0.092 4.245 4.340 -0.006 0.000 0.202 70 Q C 2.183 178.156 176.000 -0.046 0.000 0.978 70 Q CA 1.725 57.494 55.803 -0.056 0.000 0.844 70 Q CB -0.186 28.515 28.738 -0.062 0.000 0.898 70 Q HN 0.553 nan 8.270 nan 0.000 0.426 71 A N 0.940 123.738 122.820 -0.037 0.000 1.873 71 A HA -0.183 4.134 4.320 -0.006 0.000 0.215 71 A C 2.251 179.818 177.584 -0.027 0.000 1.186 71 A CA 1.779 53.799 52.037 -0.028 0.000 0.616 71 A CB -0.621 18.366 19.000 -0.021 0.000 0.823 71 A HN 0.456 nan 8.150 nan 0.000 0.442 72 S N -0.714 114.969 115.700 -0.029 0.000 2.428 72 S HA -0.049 4.417 4.470 -0.006 0.000 0.230 72 S C 1.713 176.291 174.600 -0.036 0.000 1.014 72 S CA 1.379 59.562 58.200 -0.027 0.000 0.957 72 S CB -0.436 62.749 63.200 -0.024 0.000 0.784 72 S HN 0.353 nan 8.310 nan 0.000 0.499 73 S N 1.100 116.768 115.700 -0.052 0.000 2.603 73 S HA 0.168 4.635 4.470 -0.006 0.000 0.220 73 S C 0.132 174.673 174.600 -0.099 0.000 0.967 73 S CA -0.004 58.148 58.200 -0.080 0.000 0.920 73 S CB -0.372 62.772 63.200 -0.094 0.000 0.773 73 S HN 0.644 nan 8.310 nan 0.000 0.529 74 Q N -0.171 119.591 119.800 -0.064 0.000 2.463 74 Q HA -0.196 4.141 4.340 -0.006 0.000 0.299 74 Q C -0.792 175.170 176.000 -0.064 0.000 1.353 74 Q CA 0.350 56.123 55.803 -0.050 0.000 0.828 74 Q CB -1.485 27.233 28.738 -0.034 0.000 1.157 74 Q HN 0.481 nan 8.270 nan 0.000 0.436 75 I N -1.031 119.504 120.570 -0.060 0.000 2.934 75 I HA 0.352 4.518 4.170 -0.006 0.000 0.306 75 I C 0.504 176.607 176.117 -0.024 0.000 1.110 75 I CA 0.011 61.284 61.300 -0.046 0.000 1.019 75 I CB 2.201 40.161 38.000 -0.067 0.000 1.227 75 I HN 0.092 nan 8.210 nan 0.000 0.434 76 S N 3.283 118.984 115.700 0.001 0.000 2.593 76 S HA 0.434 4.901 4.470 -0.006 0.000 0.236 76 S C -0.197 174.402 174.600 -0.000 0.000 0.991 76 S CA -0.148 58.053 58.200 0.002 0.000 0.963 76 S CB -0.611 62.600 63.200 0.019 0.000 0.865 76 S HN 0.708 nan 8.310 nan 0.000 0.488 77 E N -0.529 119.668 120.200 -0.005 0.000 2.437 77 E HA 0.608 4.954 4.350 -0.006 0.000 0.280 77 E C -3.450 173.064 176.600 -0.144 0.000 1.044 77 E CA -2.412 53.951 56.400 -0.061 0.000 0.826 77 E CB 0.218 29.993 29.700 0.126 0.000 1.358 77 E HN -0.024 nan 8.360 nan 0.000 0.459 78 P HA 0.105 nan 4.420 nan 0.000 0.274 78 P C -0.997 176.268 177.300 -0.057 0.000 1.264 78 P CA 0.025 62.854 63.100 -0.451 0.000 0.795 78 P CB 0.320 31.434 31.700 -0.977 0.000 1.064 79 D N -1.253 119.206 120.400 0.097 0.000 2.525 79 D HA 0.449 5.085 4.640 -0.006 0.000 0.249 79 D C -1.084 175.536 176.300 0.534 0.000 1.072 79 D CA -0.658 53.563 54.000 0.368 0.000 1.067 79 D CB 0.689 41.569 40.800 0.134 0.000 1.282 79 D HN 0.500 nan 8.370 nan 0.000 0.587 80 Y N -3.403 117.196 120.300 0.499 0.000 2.625 80 Y HA 0.773 5.320 4.550 -0.004 0.000 0.338 80 Y C -0.553 175.543 175.900 0.327 0.000 1.123 80 Y CA -1.217 57.116 58.100 0.387 0.000 1.046 80 Y CB 1.570 40.246 38.460 0.359 0.000 1.299 80 Y HN 0.683 nan 8.280 nan 0.000 0.464 81 G N -0.017 109.047 108.800 0.441 0.000 2.708 81 G HA2 0.692 4.649 3.960 -0.006 0.000 0.289 81 G HA3 0.692 4.649 3.960 -0.006 0.000 0.289 81 G C -1.942 173.143 174.900 0.308 0.000 1.416 81 G CA -0.740 44.534 45.100 0.289 0.000 0.829 81 G HN 1.085 nan 8.290 nan 0.000 0.480 82 A N -0.094 122.807 122.820 0.137 0.000 2.305 82 A HA 0.764 5.081 4.320 -0.006 0.000 0.322 82 A C -0.302 177.219 177.584 -0.105 0.000 1.187 82 A CA -0.481 51.528 52.037 -0.047 0.000 0.825 82 A CB 0.616 19.568 19.000 -0.081 0.000 1.164 82 A HN 0.608 nan 8.150 nan 0.000 0.498 83 L N 3.190 124.330 121.223 -0.137 0.000 2.275 83 L HA 0.450 4.786 4.340 -0.006 0.000 0.288 83 L C -0.491 176.374 176.870 -0.008 0.000 1.046 83 L CA -0.195 54.607 54.840 -0.062 0.000 0.805 83 L CB 0.966 43.038 42.059 0.021 0.000 1.193 83 L HN 0.598 nan 8.230 nan 0.000 0.426 84 L N 1.880 123.097 121.223 -0.010 0.000 2.332 84 L HA 0.329 4.666 4.340 -0.006 0.000 0.269 84 L C 1.128 178.081 176.870 0.138 0.000 1.016 84 L CA -0.821 54.026 54.840 0.012 0.000 0.809 84 L CB 1.429 43.442 42.059 -0.077 0.000 1.280 84 L HN 0.635 nan 8.230 nan 0.000 0.447 85 D N 0.435 120.880 120.400 0.074 0.000 2.149 85 D HA -0.261 4.375 4.640 -0.006 0.000 0.198 85 D C 1.009 177.355 176.300 0.077 0.000 0.990 85 D CA 1.667 55.710 54.000 0.072 0.000 0.839 85 D CB -0.353 40.419 40.800 -0.047 0.000 0.948 85 D HN 0.738 nan 8.370 nan 0.000 0.460 86 D N -0.019 120.372 120.400 -0.014 0.000 2.363 86 D HA -0.108 4.528 4.640 -0.006 0.000 0.226 86 D C 1.810 178.009 176.300 -0.168 0.000 1.020 86 D CA 0.142 54.082 54.000 -0.100 0.000 0.892 86 D CB -0.520 40.228 40.800 -0.087 0.000 0.900 86 D HN 0.325 nan 8.370 nan 0.000 0.531 87 M N -0.826 118.713 119.600 -0.102 0.000 2.541 87 M HA 0.150 4.627 4.480 -0.006 0.000 0.252 87 M C -0.145 175.938 176.300 -0.362 0.000 1.125 87 M CA 0.177 55.365 55.300 -0.187 0.000 1.091 87 M CB 0.133 32.592 32.600 -0.235 0.000 1.420 87 M HN -0.171 nan 8.290 nan 0.000 0.486 88 F N 0.139 119.894 119.950 -0.326 0.000 2.420 88 F HA 0.362 4.885 4.527 -0.006 0.000 0.352 88 F C -0.261 175.232 175.800 -0.512 0.000 1.108 88 F CA -0.438 57.393 58.000 -0.281 0.000 1.162 88 F CB 0.449 39.316 39.000 -0.222 0.000 1.118 88 F HN -0.180 nan 8.300 nan 0.000 0.510 89 F N 1.800 121.750 119.950 0.000 0.000 2.522 89 F HA 0.375 4.899 4.527 -0.005 0.000 0.324 89 F C 0.406 176.168 175.800 -0.063 0.000 1.077 89 F CA -1.063 56.909 58.000 -0.047 0.000 0.944 89 F CB 0.972 39.947 39.000 -0.042 0.000 1.175 89 F HN 0.334 nan 8.300 nan 0.000 0.468 90 H N 0.868 120.058 119.070 0.201 0.000 2.732 90 H HA -0.001 4.551 4.556 -0.006 0.000 0.351 90 H C -0.475 174.908 175.328 0.092 0.000 1.090 90 H CA -0.097 56.018 56.048 0.112 0.000 1.431 90 H CB 0.852 30.656 29.762 0.070 0.000 1.447 90 H HN 0.545 nan 8.280 nan 0.000 0.582 91 D N 0.808 121.323 120.400 0.193 0.000 2.533 91 D HA 0.011 4.648 4.640 -0.006 0.000 0.236 91 D C 1.236 177.593 176.300 0.095 0.000 1.137 91 D CA 1.584 55.648 54.000 0.106 0.000 0.867 91 D CB 0.168 41.010 40.800 0.071 0.000 1.170 91 D HN 0.836 nan 8.370 nan 0.000 0.474 92 G N 2.424 111.264 108.800 0.067 0.000 2.159 92 G HA2 -0.256 3.700 3.960 -0.006 0.000 0.256 92 G HA3 -0.256 3.700 3.960 -0.006 0.000 0.256 92 G C 0.506 175.437 174.900 0.053 0.000 0.977 92 G CA 0.362 45.497 45.100 0.058 0.000 0.652 92 G HN 0.647 nan 8.290 nan 0.000 0.531 93 S N 0.843 116.581 115.700 0.065 0.000 2.585 93 S HA 0.413 4.879 4.470 -0.006 0.000 0.273 93 S C 0.131 174.718 174.600 -0.021 0.000 1.339 93 S CA -0.350 57.889 58.200 0.064 0.000 1.028 93 S CB 0.780 64.067 63.200 0.144 0.000 0.906 93 S HN 0.318 nan 8.310 nan 0.000 0.528 94 D N 2.061 122.455 120.400 -0.009 0.000 2.348 94 D HA 0.237 4.874 4.640 -0.006 0.000 0.253 94 D C -0.234 175.984 176.300 -0.137 0.000 1.161 94 D CA 0.031 53.995 54.000 -0.061 0.000 0.876 94 D CB 0.391 41.188 40.800 -0.005 0.000 1.160 94 D HN 0.178 nan 8.370 nan 0.000 0.459 95 I N 4.520 124.878 120.570 -0.354 0.000 2.354 95 I HA 0.210 4.376 4.170 -0.006 0.000 0.292 95 I C -2.234 173.746 176.117 -0.228 0.000 0.989 95 I CA -2.738 58.239 61.300 -0.538 0.000 1.188 95 I CB 1.305 38.548 38.000 -1.262 0.000 1.342 95 I HN -0.009 nan 8.210 nan 0.000 0.457 96 P HA 0.147 nan 4.420 nan 0.000 0.274 96 P C 0.633 178.040 177.300 0.179 0.000 1.291 96 P CA -0.051 63.088 63.100 0.065 0.000 0.815 96 P CB 0.488 32.214 31.700 0.042 0.000 0.897 97 T N 1.290 116.001 114.554 0.262 0.000 2.788 97 T HA -0.135 4.212 4.350 -0.006 0.000 0.268 97 T C 1.043 175.883 174.700 0.234 0.000 1.044 97 T CA 1.504 63.834 62.100 0.384 0.000 1.139 97 T CB -0.490 68.566 68.868 0.312 0.000 0.867 97 T HN 0.368 nan 8.240 nan 0.000 0.454 98 D N 0.721 121.187 120.400 0.110 0.000 2.309 98 D HA -0.058 4.579 4.640 -0.006 0.000 0.212 98 D C 2.056 178.330 176.300 -0.043 0.000 0.968 98 D CA 0.545 54.570 54.000 0.041 0.000 0.882 98 D CB -0.284 40.531 40.800 0.024 0.000 0.918 98 D HN 0.374 nan 8.370 nan 0.000 0.503 99 R N -0.621 119.775 120.500 -0.174 0.000 2.189 99 R HA -0.043 4.294 4.340 -0.006 0.000 0.218 99 R C 0.017 175.970 176.300 -0.577 0.000 1.074 99 R CA 0.550 56.367 56.100 -0.471 0.000 0.991 99 R CB 0.129 29.957 30.300 -0.786 0.000 0.883 99 R HN -0.015 nan 8.270 nan 0.000 0.457 100 F N -1.242 118.758 119.950 0.084 0.000 2.557 100 F HA 0.363 4.886 4.527 -0.006 0.000 0.336 100 F C 1.122 176.949 175.800 0.046 0.000 1.058 100 F CA -1.071 56.972 58.000 0.071 0.000 0.988 100 F CB 1.044 40.093 39.000 0.082 0.000 1.275 100 F HN -0.303 nan 8.300 nan 0.000 0.488 101 I N 0.052 120.765 120.570 0.238 0.000 2.962 101 I HA 0.051 4.217 4.170 -0.006 0.000 0.246 101 I C 0.197 176.365 176.117 0.085 0.000 1.091 101 I CA 0.398 61.768 61.300 0.116 0.000 1.469 101 I CB 0.205 38.248 38.000 0.071 0.000 1.324 101 I HN 0.326 nan 8.210 nan 0.000 0.461 102 V N -0.646 119.308 119.914 0.067 0.000 2.468 102 V HA 0.428 4.545 4.120 -0.006 0.000 0.256 102 V C -2.762 173.314 176.094 -0.029 0.000 0.998 102 V CA -1.659 60.649 62.300 0.014 0.000 1.114 102 V CB -0.303 31.523 31.823 0.005 0.000 1.378 102 V HN 0.017 nan 8.190 nan 0.000 0.573 103 P HA 0.408 nan 4.420 nan 0.000 0.271 103 P C -0.524 176.637 177.300 -0.232 0.000 1.216 103 P CA 0.221 63.210 63.100 -0.185 0.000 0.776 103 P CB 1.099 32.647 31.700 -0.252 0.000 0.881 104 R N 1.979 122.338 120.500 -0.236 0.000 2.771 104 R HA 0.622 4.959 4.340 -0.006 0.000 0.274 104 R C -0.510 175.626 176.300 -0.274 0.000 0.987 104 R CA -1.078 54.887 56.100 -0.225 0.000 0.908 104 R CB 1.916 32.133 30.300 -0.139 0.000 1.213 104 R HN 0.398 nan 8.270 nan 0.000 0.468 105 I N 2.118 122.498 120.570 -0.318 0.000 2.377 105 I HA 0.319 4.486 4.170 -0.006 0.000 0.293 105 I C 0.095 176.073 176.117 -0.232 0.000 0.987 105 I CA -0.331 60.751 61.300 -0.364 0.000 1.185 105 I CB 1.715 39.291 38.000 -0.708 0.000 1.341 105 I HN 0.575 nan 8.210 nan 0.000 0.455 106 E N 4.362 124.440 120.200 -0.202 0.000 2.263 106 E HA 0.578 4.925 4.350 -0.006 0.000 0.264 106 E C -1.222 175.259 176.600 -0.199 0.000 0.923 106 E CA -0.860 55.434 56.400 -0.178 0.000 0.802 106 E CB 3.101 32.716 29.700 -0.142 0.000 1.228 106 E HN 0.219 nan 8.360 nan 0.000 0.417 107 V N 2.658 122.395 119.914 -0.295 0.000 2.357 107 V HA 0.302 4.419 4.120 -0.006 0.000 0.284 107 V C -0.213 175.536 176.094 -0.574 0.000 1.018 107 V CA -0.322 61.726 62.300 -0.420 0.000 0.841 107 V CB 1.059 32.498 31.823 -0.640 0.000 0.991 107 V HN 0.628 nan 8.190 nan 0.000 0.437 108 E N 4.459 124.549 120.200 -0.184 0.000 2.450 108 E HA 0.675 5.022 4.350 -0.006 0.000 0.272 108 E C -1.506 175.264 176.600 0.283 0.000 0.967 108 E CA -1.048 55.369 56.400 0.029 0.000 0.818 108 E CB 2.918 32.651 29.700 0.056 0.000 1.401 108 E HN 0.346 nan 8.360 nan 0.000 0.450 109 L N 0.840 122.251 121.223 0.313 0.000 2.346 109 L HA 0.692 5.028 4.340 -0.006 0.000 0.274 109 L C -0.621 176.294 176.870 0.076 0.000 1.007 109 L CA -0.853 54.070 54.840 0.138 0.000 0.818 109 L CB 1.839 43.954 42.059 0.092 0.000 1.284 109 L HN 0.586 nan 8.230 nan 0.000 0.424 110 A N 2.607 125.388 122.820 -0.065 0.000 2.324 110 A HA 0.807 5.124 4.320 -0.006 0.000 0.330 110 A C -1.232 176.240 177.584 -0.186 0.000 1.165 110 A CA -0.318 51.733 52.037 0.024 0.000 0.813 110 A CB 0.624 19.660 19.000 0.059 0.000 1.197 110 A HN 0.514 nan 8.150 nan 0.000 0.484 111 F N 1.686 121.674 119.950 0.064 0.000 2.402 111 F HA 0.438 4.962 4.527 -0.005 0.000 0.355 111 F C 0.016 175.848 175.800 0.053 0.000 1.123 111 F CA -0.578 57.447 58.000 0.042 0.000 1.021 111 F CB 2.118 41.131 39.000 0.022 0.000 1.160 111 F HN 0.243 nan 8.300 nan 0.000 0.451 112 V N 5.549 125.559 119.914 0.159 0.000 2.364 112 V HA 0.258 4.375 4.120 -0.006 0.000 0.272 112 V C 0.172 176.338 176.094 0.120 0.000 1.036 112 V CA -0.693 61.687 62.300 0.133 0.000 0.880 112 V CB 0.953 32.855 31.823 0.131 0.000 0.991 112 V HN 0.548 nan 8.190 nan 0.000 0.460 113 L N 4.097 125.381 121.223 0.101 0.000 2.331 113 L HA 0.412 4.749 4.340 -0.006 0.000 0.278 113 L C 1.368 178.266 176.870 0.047 0.000 1.106 113 L CA -0.109 54.774 54.840 0.070 0.000 0.824 113 L CB 1.156 43.252 42.059 0.062 0.000 1.142 113 L HN 0.742 nan 8.230 nan 0.000 0.443 114 A N 3.780 126.616 122.820 0.026 0.000 2.044 114 A HA 0.140 4.457 4.320 -0.006 0.000 0.213 114 A C 0.761 178.353 177.584 0.013 0.000 1.169 114 A CA 0.718 52.764 52.037 0.014 0.000 0.724 114 A CB 0.226 19.219 19.000 -0.011 0.000 0.840 114 A HN 0.717 nan 8.150 nan 0.000 0.463 115 K N -0.105 120.303 120.400 0.014 0.000 2.435 115 K HA 0.442 4.759 4.320 -0.006 0.000 0.251 115 K C -3.088 173.518 176.600 0.011 0.000 0.954 115 K CA -2.345 53.948 56.287 0.011 0.000 0.820 115 K CB 2.239 34.745 32.500 0.009 0.000 1.292 115 K HN -0.043 nan 8.250 nan 0.000 0.436 116 P HA 0.155 nan 4.420 nan 0.000 0.272 116 P C -0.937 176.359 177.300 -0.008 0.000 1.223 116 P CA -0.178 62.923 63.100 0.001 0.000 0.784 116 P CB 0.686 32.384 31.700 -0.003 0.000 0.923 117 L N 2.330 123.541 121.223 -0.020 0.000 2.356 117 L HA 0.563 4.900 4.340 -0.006 0.000 0.277 117 L C 0.619 177.454 176.870 -0.058 0.000 0.996 117 L CA -0.534 54.284 54.840 -0.037 0.000 0.822 117 L CB 2.003 44.034 42.059 -0.047 0.000 1.256 117 L HN 0.362 nan 8.230 nan 0.000 0.413 118 R N 1.402 121.868 120.500 -0.056 0.000 2.628 118 R HA 0.676 5.013 4.340 -0.006 0.000 0.288 118 R C -0.193 176.061 176.300 -0.077 0.000 0.980 118 R CA -0.485 55.573 56.100 -0.069 0.000 0.891 118 R CB 2.105 32.375 30.300 -0.050 0.000 1.188 118 R HN 0.725 nan 8.270 nan 0.000 0.450 119 G N 2.818 111.556 108.800 -0.103 0.000 2.543 119 G HA2 0.427 4.384 3.960 -0.006 0.000 0.290 119 G HA3 0.427 4.384 3.960 -0.006 0.000 0.290 119 G C -2.245 172.603 174.900 -0.086 0.000 1.310 119 G CA -0.962 44.074 45.100 -0.106 0.000 1.025 119 G HN 0.482 nan 8.290 nan 0.000 0.502 120 P HA 0.178 nan 4.420 nan 0.000 0.279 120 P C -0.502 176.762 177.300 -0.061 0.000 1.282 120 P CA -0.420 62.630 63.100 -0.085 0.000 0.788 120 P CB 0.563 32.217 31.700 -0.077 0.000 1.139 121 N N -4.398 114.271 118.700 -0.052 0.000 2.782 121 N HA -0.145 4.591 4.740 -0.006 0.000 0.251 121 N C -0.020 175.479 175.510 -0.019 0.000 1.101 121 N CA 0.387 53.422 53.050 -0.026 0.000 0.764 121 N CB -2.591 35.886 38.487 -0.016 0.000 1.122 121 N HN 0.489 nan 8.380 nan 0.000 0.561 122 C N 1.880 121.156 119.300 -0.040 0.000 2.632 122 C HA 0.468 4.924 4.460 -0.006 0.000 0.415 122 C C 1.443 176.417 174.990 -0.028 0.000 1.332 122 C CA 0.613 59.610 59.018 -0.036 0.000 1.874 122 C CB -0.531 27.169 27.740 -0.067 0.000 2.596 122 C HN 0.527 nan 8.230 nan 0.000 0.590 123 T N 3.667 118.214 114.554 -0.012 0.000 2.940 123 T HA 0.367 4.714 4.350 -0.006 0.000 0.288 123 T C 0.798 175.401 174.700 -0.161 0.000 1.045 123 T CA -0.744 61.329 62.100 -0.045 0.000 1.018 123 T CB 1.123 70.061 68.868 0.116 0.000 1.151 123 T HN 0.672 nan 8.240 nan 0.000 0.529 124 L N 0.358 121.346 121.223 -0.392 0.000 2.081 124 L HA 0.009 4.346 4.340 -0.006 0.000 0.212 124 L C 1.871 178.499 176.870 -0.403 0.000 1.080 124 L CA 1.976 56.510 54.840 -0.509 0.000 0.754 124 L CB -1.183 40.383 42.059 -0.821 0.000 0.893 124 L HN 0.762 nan 8.230 nan 0.000 0.433 125 F N -0.369 119.560 119.950 -0.034 0.000 2.186 125 F HA -0.126 4.396 4.527 -0.008 0.000 0.299 125 F C 2.340 178.167 175.800 0.045 0.000 1.090 125 F CA 1.103 59.090 58.000 -0.021 0.000 1.307 125 F CB -1.126 37.839 39.000 -0.059 0.000 1.019 125 F HN 0.122 nan 8.300 nan 0.000 0.489 126 D N 0.545 121.039 120.400 0.156 0.000 2.123 126 D HA -0.137 4.499 4.640 -0.006 0.000 0.196 126 D C 2.574 178.915 176.300 0.069 0.000 0.992 126 D CA 1.343 55.398 54.000 0.092 0.000 0.833 126 D CB -0.601 40.225 40.800 0.043 0.000 0.954 126 D HN 0.125 nan 8.370 nan 0.000 0.455 127 V N 0.640 120.573 119.914 0.031 0.000 2.287 127 V HA -0.281 3.836 4.120 -0.006 0.000 0.248 127 V C 2.191 178.324 176.094 0.066 0.000 1.053 127 V CA 1.447 63.742 62.300 -0.008 0.000 1.027 127 V CB -0.754 30.993 31.823 -0.126 0.000 0.646 127 V HN 0.137 nan 8.190 nan 0.000 0.447 128 Y N 1.127 121.425 120.300 -0.004 0.000 2.165 128 Y HA -0.209 4.337 4.550 -0.007 0.000 0.286 128 Y C 2.607 178.539 175.900 0.053 0.000 1.155 128 Y CA 1.905 60.039 58.100 0.057 0.000 1.164 128 Y CB -0.544 37.958 38.460 0.071 0.000 0.978 128 Y HN 0.306 nan 8.280 nan 0.000 0.513 129 N N -0.617 118.203 118.700 0.199 0.000 2.244 129 N HA -0.106 4.631 4.740 -0.006 0.000 0.183 129 N C 1.745 177.291 175.510 0.060 0.000 1.016 129 N CA 1.275 54.394 53.050 0.115 0.000 0.866 129 N CB -0.411 38.135 38.487 0.099 0.000 0.980 129 N HN 0.366 nan 8.380 nan 0.000 0.430 130 A N -0.366 122.484 122.820 0.051 0.000 2.195 130 A HA 0.125 4.442 4.320 -0.006 0.000 0.210 130 A C 0.821 178.417 177.584 0.021 0.000 1.165 130 A CA 0.221 52.275 52.037 0.027 0.000 0.806 130 A CB -0.074 18.938 19.000 0.021 0.000 0.847 130 A HN 0.079 nan 8.150 nan 0.000 0.482 131 T N 0.786 115.353 114.554 0.022 0.000 2.794 131 T HA 0.184 4.531 4.350 -0.006 0.000 0.296 131 T C 0.558 175.219 174.700 -0.065 0.000 0.949 131 T CA -0.081 62.035 62.100 0.027 0.000 1.101 131 T CB 1.275 70.193 68.868 0.084 0.000 0.905 131 T HN 0.261 nan 8.240 nan 0.000 0.516 132 D N 1.902 122.253 120.400 -0.080 0.000 2.110 132 D HA 0.036 4.673 4.640 -0.006 0.000 0.202 132 D C -0.350 175.576 176.300 -0.624 0.000 0.975 132 D CA 1.317 55.154 54.000 -0.272 0.000 0.839 132 D CB 0.303 41.063 40.800 -0.067 0.000 0.996 132 D HN 0.584 nan 8.370 nan 0.000 0.464 133 Y N -1.354 118.933 120.300 -0.022 0.000 2.562 133 Y HA 0.440 4.987 4.550 -0.005 0.000 0.345 133 Y C -0.497 175.324 175.900 -0.131 0.000 1.045 133 Y CA -1.140 56.921 58.100 -0.064 0.000 1.028 133 Y CB 2.044 40.469 38.460 -0.059 0.000 1.297 133 Y HN -0.417 nan 8.280 nan 0.000 0.463 134 V N 4.315 124.199 119.914 -0.051 0.000 2.472 134 V HA 0.524 4.641 4.120 -0.006 0.000 0.290 134 V C -0.509 175.485 176.094 -0.167 0.000 1.037 134 V CA -0.722 61.402 62.300 -0.293 0.000 0.908 134 V CB 1.686 33.249 31.823 -0.433 0.000 0.985 134 V HN 0.671 nan 8.190 nan 0.000 0.454 135 I N 5.739 126.185 120.570 -0.206 0.000 2.722 135 I HA 0.534 4.701 4.170 -0.006 0.000 0.295 135 I C -2.659 173.326 176.117 -0.221 0.000 1.161 135 I CA -2.467 58.730 61.300 -0.171 0.000 1.032 135 I CB 3.338 41.270 38.000 -0.114 0.000 1.244 135 I HN 0.465 nan 8.210 nan 0.000 0.421 136 P HA 0.185 nan 4.420 nan 0.000 0.266 136 P C -1.503 175.644 177.300 -0.256 0.000 1.193 136 P CA -0.013 62.761 63.100 -0.544 0.000 0.770 136 P CB 0.592 31.561 31.700 -1.217 0.000 0.836 137 A N 3.063 125.824 122.820 -0.099 0.000 2.488 137 A HA 0.584 4.900 4.320 -0.006 0.000 0.295 137 A C -1.239 176.368 177.584 0.038 0.000 1.045 137 A CA -0.622 51.410 52.037 -0.008 0.000 0.703 137 A CB 0.867 19.879 19.000 0.021 0.000 1.271 137 A HN 0.389 nan 8.150 nan 0.000 0.400 138 L N 1.466 122.694 121.223 0.009 0.000 2.325 138 L HA 0.548 4.884 4.340 -0.006 0.000 0.279 138 L C 0.430 177.251 176.870 -0.082 0.000 1.054 138 L CA -0.412 54.404 54.840 -0.039 0.000 0.804 138 L CB 1.601 43.624 42.059 -0.061 0.000 1.200 138 L HN 0.870 nan 8.230 nan 0.000 0.436 139 E N 2.908 123.042 120.200 -0.110 0.000 2.179 139 E HA 0.394 4.740 4.350 -0.006 0.000 0.275 139 E C -1.395 175.100 176.600 -0.175 0.000 0.945 139 E CA -0.739 55.582 56.400 -0.131 0.000 0.792 139 E CB 2.072 31.712 29.700 -0.100 0.000 1.125 139 E HN 0.465 nan 8.360 nan 0.000 0.397 140 L N 7.286 128.390 121.223 -0.199 0.000 2.265 140 L HA 0.456 4.792 4.340 -0.006 0.000 0.289 140 L C -0.560 176.169 176.870 -0.235 0.000 1.033 140 L CA -0.525 54.156 54.840 -0.266 0.000 0.814 140 L CB 0.431 42.270 42.059 -0.366 0.000 1.203 140 L HN 0.554 nan 8.230 nan 0.000 0.423 141 I N 1.194 121.644 120.570 -0.200 0.000 2.707 141 I HA 0.721 4.888 4.170 -0.006 0.000 0.309 141 I C -0.986 175.060 176.117 -0.117 0.000 1.001 141 I CA -0.550 60.673 61.300 -0.129 0.000 1.129 141 I CB 1.943 39.889 38.000 -0.090 0.000 1.308 141 I HN 0.440 nan 8.210 nan 0.000 0.466 142 D N 1.972 122.348 120.400 -0.039 0.000 2.643 142 D HA 0.773 5.409 4.640 -0.006 0.000 0.283 142 D C -1.830 174.494 176.300 0.041 0.000 1.242 142 D CA -0.433 53.574 54.000 0.011 0.000 0.863 142 D CB 2.555 43.411 40.800 0.094 0.000 1.382 142 D HN 0.954 nan 8.370 nan 0.000 0.444 143 A N 1.088 123.937 122.820 0.047 0.000 2.375 143 A HA 0.579 4.895 4.320 -0.006 0.000 0.295 143 A C -0.101 177.495 177.584 0.021 0.000 1.066 143 A CA -0.445 51.613 52.037 0.034 0.000 0.722 143 A CB 1.455 20.461 19.000 0.010 0.000 1.206 143 A HN 0.379 nan 8.150 nan 0.000 0.435 144 R N 0.328 120.841 120.500 0.021 0.000 2.280 144 R HA 0.189 4.526 4.340 -0.006 0.000 0.195 144 R C -0.155 176.083 176.300 -0.103 0.000 0.935 144 R CA 0.648 56.729 56.100 -0.032 0.000 1.033 144 R CB -0.129 30.151 30.300 -0.033 0.000 0.964 144 R HN 0.683 nan 8.270 nan 0.000 0.489 145 C N 0.246 119.501 119.300 -0.075 0.000 2.376 145 C HA 0.361 4.818 4.460 -0.006 0.000 0.335 145 C C 0.049 174.999 174.990 -0.066 0.000 1.229 145 C CA -1.202 57.771 59.018 -0.075 0.000 1.867 145 C CB 0.558 28.295 27.740 -0.006 0.000 2.319 145 C HN 0.487 nan 8.230 nan 0.000 0.515 146 H N 1.786 120.862 119.070 0.010 0.000 3.034 146 H HA -0.037 4.516 4.556 -0.006 0.000 0.324 146 H C 1.289 176.625 175.328 0.012 0.000 1.015 146 H CA 0.719 56.774 56.048 0.011 0.000 1.429 146 H CB 0.573 30.340 29.762 0.008 0.000 1.429 146 H HN 0.624 nan 8.280 nan 0.000 0.585 147 N N 2.731 121.513 118.700 0.137 0.000 2.188 147 N HA -0.041 4.695 4.740 -0.006 0.000 0.184 147 N C -0.382 175.171 175.510 0.071 0.000 1.018 147 N CA 1.036 54.133 53.050 0.078 0.000 0.858 147 N CB 0.317 38.835 38.487 0.051 0.000 0.989 147 N HN 0.529 nan 8.380 nan 0.000 0.426 148 I N 1.341 121.957 120.570 0.076 0.000 2.500 148 I HA 0.095 4.261 4.170 -0.006 0.000 0.286 148 I C -1.040 175.072 176.117 -0.007 0.000 1.063 148 I CA -1.062 60.257 61.300 0.032 0.000 1.062 148 I CB 1.641 39.649 38.000 0.013 0.000 1.223 148 I HN 0.074 nan 8.210 nan 0.000 0.435 149 D N 7.214 127.603 120.400 -0.018 0.000 2.414 149 D HA 0.101 4.738 4.640 -0.006 0.000 0.242 149 D C -2.116 174.099 176.300 -0.142 0.000 1.129 149 D CA -1.493 52.455 54.000 -0.087 0.000 0.885 149 D CB 1.453 42.237 40.800 -0.027 0.000 1.198 149 D HN 0.176 nan 8.370 nan 0.000 0.437 150 P HA -0.129 nan 4.420 nan 0.000 0.218 150 P C 1.213 178.455 177.300 -0.097 0.000 1.149 150 P CA 1.045 64.039 63.100 -0.177 0.000 0.817 150 P CB 0.274 31.846 31.700 -0.213 0.000 0.785 151 E N -0.983 119.169 120.200 -0.079 0.000 2.051 151 E HA -0.063 4.284 4.350 -0.006 0.000 0.189 151 E C 0.682 177.260 176.600 -0.038 0.000 0.979 151 E CA 1.463 57.833 56.400 -0.050 0.000 0.803 151 E CB 0.092 29.768 29.700 -0.041 0.000 0.761 151 E HN 0.186 nan 8.360 nan 0.000 0.451 152 T N -0.821 113.713 114.554 -0.033 0.000 3.043 152 T HA 0.091 4.438 4.350 -0.006 0.000 0.272 152 T C 0.626 175.316 174.700 -0.017 0.000 0.990 152 T CA -0.084 62.004 62.100 -0.021 0.000 0.897 152 T CB 0.703 69.564 68.868 -0.013 0.000 1.111 152 T HN 0.165 nan 8.240 nan 0.000 0.529 153 Q N 0.536 120.322 119.800 -0.024 0.000 2.348 153 Q HA -0.217 4.120 4.340 -0.006 0.000 0.221 153 Q C -0.222 175.775 176.000 -0.004 0.000 0.735 153 Q CA 0.597 56.390 55.803 -0.018 0.000 1.351 153 Q CB -0.794 27.935 28.738 -0.015 0.000 1.640 153 Q HN 0.564 nan 8.270 nan 0.000 0.667 154 R N 1.613 122.114 120.500 0.002 0.000 2.643 154 R HA 0.196 4.533 4.340 -0.006 0.000 0.270 154 R C -2.102 174.213 176.300 0.025 0.000 1.061 154 R CA -0.762 55.347 56.100 0.015 0.000 1.107 154 R CB 0.242 30.554 30.300 0.019 0.000 0.999 154 R HN 0.132 nan 8.270 nan 0.000 0.460 155 P HA 0.109 nan 4.420 nan 0.000 0.281 155 P C -0.910 176.420 177.300 0.050 0.000 1.249 155 P CA -0.477 62.645 63.100 0.035 0.000 0.810 155 P CB 0.780 32.496 31.700 0.028 0.000 1.008 156 R N 1.627 122.158 120.500 0.052 0.000 2.643 156 R HA 0.172 4.509 4.340 -0.006 0.000 0.270 156 R C 0.235 176.567 176.300 0.053 0.000 1.061 156 R CA 0.199 56.335 56.100 0.060 0.000 1.107 156 R CB 0.356 30.687 30.300 0.051 0.000 0.999 156 R HN 0.440 nan 8.270 nan 0.000 0.460 157 K N 1.557 122.001 120.400 0.074 0.000 2.313 157 K HA 0.173 4.490 4.320 -0.006 0.000 0.235 157 K C 0.567 177.156 176.600 -0.020 0.000 1.035 157 K CA -0.886 55.433 56.287 0.054 0.000 0.868 157 K CB 1.518 34.123 32.500 0.174 0.000 1.232 157 K HN 0.281 nan 8.250 nan 0.000 0.459 158 V N 0.920 120.733 119.914 -0.169 0.000 2.490 158 V HA -0.207 3.909 4.120 -0.006 0.000 0.250 158 V C 1.440 177.379 176.094 -0.258 0.000 1.061 158 V CA 1.856 63.999 62.300 -0.261 0.000 1.064 158 V CB -0.489 31.114 31.823 -0.368 0.000 0.670 158 V HN 0.664 nan 8.190 nan 0.000 0.461 159 F N 0.666 120.597 119.950 -0.033 0.000 2.171 159 F HA -0.132 4.391 4.527 -0.006 0.000 0.300 159 F C 2.304 178.069 175.800 -0.059 0.000 1.090 159 F CA 1.725 59.693 58.000 -0.053 0.000 1.293 159 F CB -0.803 38.194 39.000 -0.005 0.000 1.013 159 F HN 0.259 nan 8.300 nan 0.000 0.486 160 D N -0.383 120.106 120.400 0.149 0.000 2.097 160 D HA -0.114 4.523 4.640 -0.006 0.000 0.197 160 D C 2.276 178.588 176.300 0.019 0.000 0.984 160 D CA 1.867 55.914 54.000 0.078 0.000 0.826 160 D CB -0.855 39.992 40.800 0.079 0.000 0.973 160 D HN 0.210 nan 8.370 nan 0.000 0.460 161 T N 1.563 116.111 114.554 -0.010 0.000 2.708 161 T HA -0.084 4.263 4.350 -0.006 0.000 0.266 161 T C 2.299 176.964 174.700 -0.058 0.000 1.037 161 T CA 0.644 62.728 62.100 -0.027 0.000 1.146 161 T CB -0.260 68.582 68.868 -0.045 0.000 0.865 161 T HN 0.127 nan 8.240 nan 0.000 0.435 162 I N 1.140 121.626 120.570 -0.141 0.000 2.163 162 I HA -0.192 3.974 4.170 -0.006 0.000 0.243 162 I C 2.736 178.723 176.117 -0.216 0.000 1.085 162 I CA 1.028 62.151 61.300 -0.294 0.000 1.347 162 I CB -0.430 37.227 38.000 -0.571 0.000 1.044 162 I HN 0.176 nan 8.210 nan 0.000 0.408 163 S N -0.092 115.537 115.700 -0.119 0.000 2.370 163 S HA -0.238 4.229 4.470 -0.006 0.000 0.226 163 S C 1.346 175.990 174.600 0.074 0.000 1.033 163 S CA 1.420 59.596 58.200 -0.040 0.000 1.011 163 S CB -0.386 62.800 63.200 -0.022 0.000 0.852 163 S HN 0.414 nan 8.310 nan 0.000 0.457 164 D N 1.708 122.158 120.400 0.083 0.000 2.841 164 D HA 0.041 4.677 4.640 -0.006 0.000 0.244 164 D C 0.244 176.756 176.300 0.354 0.000 1.228 164 D CA -0.089 54.047 54.000 0.227 0.000 0.872 164 D CB -1.380 39.486 40.800 0.111 0.000 1.082 164 D HN 0.123 nan 8.370 nan 0.000 0.457 165 N N 1.087 119.969 118.700 0.303 0.000 2.708 165 N HA -0.329 4.408 4.740 -0.006 0.000 0.251 165 N C 0.186 175.729 175.510 0.055 0.000 1.017 165 N CA 1.011 54.133 53.050 0.120 0.000 0.742 165 N CB -1.387 37.069 38.487 -0.051 0.000 0.943 165 N HN 0.364 nan 8.380 nan 0.000 0.539 166 A N -1.184 121.648 122.820 0.020 0.000 2.799 166 A HA 0.114 4.431 4.320 -0.006 0.000 0.287 166 A C 1.582 179.179 177.584 0.021 0.000 1.484 166 A CA 1.880 53.920 52.037 0.004 0.000 0.813 166 A CB -2.162 16.858 19.000 0.032 0.000 1.009 166 A HN 2.308 nan 8.150 nan 0.000 0.545 167 A N -2.745 120.101 122.820 0.043 0.000 2.899 167 A HA -0.225 4.091 4.320 -0.006 0.000 0.257 167 A C 0.277 177.874 177.584 0.023 0.000 1.335 167 A CA 1.241 53.302 52.037 0.040 0.000 0.924 167 A CB -2.487 16.517 19.000 0.007 0.000 1.105 167 A HN 1.772 nan 8.150 nan 0.000 0.765 168 N N -0.650 118.059 118.700 0.015 0.000 2.454 168 N HA 0.530 5.266 4.740 -0.006 0.000 0.254 168 N C 0.971 176.477 175.510 -0.006 0.000 1.228 168 N CA 0.968 54.003 53.050 -0.026 0.000 0.900 168 N CB 1.095 39.547 38.487 -0.059 0.000 1.089 168 N HN 1.071 nan 8.380 nan 0.000 0.449 169 A N 0.172 122.978 122.820 -0.023 0.000 1.570 169 A HA 0.478 4.794 4.320 -0.006 0.000 0.212 169 A C 0.490 178.129 177.584 0.092 0.000 1.855 169 A CA 0.615 52.697 52.037 0.076 0.000 1.415 169 A CB -0.137 18.884 19.000 0.036 0.000 1.376 169 A HN 0.672 nan 8.150 nan 0.000 0.370 170 G N -0.924 107.843 108.800 -0.057 0.000 2.690 170 G HA2 0.583 4.540 3.960 -0.006 0.000 0.291 170 G HA3 0.583 4.540 3.960 -0.006 0.000 0.291 170 G C -1.761 173.052 174.900 -0.144 0.000 1.403 170 G CA -0.239 44.873 45.100 0.020 0.000 0.864 170 G HN 0.790 nan 8.290 nan 0.000 0.480 171 V N 0.632 120.438 119.914 -0.179 0.000 2.808 171 V HA 0.549 4.666 4.120 -0.006 0.000 0.308 171 V C -0.753 175.298 176.094 -0.072 0.000 1.099 171 V CA -0.548 61.583 62.300 -0.282 0.000 0.920 171 V CB 1.934 33.301 31.823 -0.760 0.000 1.014 171 V HN 0.690 nan 8.190 nan 0.000 0.425 172 I N 5.109 125.668 120.570 -0.020 0.000 2.476 172 I HA 0.434 4.601 4.170 -0.006 0.000 0.281 172 I C -0.604 175.541 176.117 0.046 0.000 1.040 172 I CA -0.296 61.035 61.300 0.052 0.000 1.094 172 I CB 1.557 39.569 38.000 0.020 0.000 1.219 172 I HN 0.340 nan 8.210 nan 0.000 0.450 173 L N 5.583 126.859 121.223 0.087 0.000 2.375 173 L HA 0.880 5.217 4.340 -0.006 0.000 0.271 173 L C 0.721 177.599 176.870 0.012 0.000 1.107 173 L CA -0.212 54.657 54.840 0.047 0.000 0.806 173 L CB 1.282 43.387 42.059 0.076 0.000 1.146 173 L HN 0.780 nan 8.230 nan 0.000 0.447 174 G N -0.060 108.712 108.800 -0.047 0.000 2.430 174 G HA2 0.550 4.506 3.960 -0.006 0.000 0.300 174 G HA3 0.550 4.506 3.960 -0.006 0.000 0.300 174 G C -0.507 174.322 174.900 -0.119 0.000 1.330 174 G CA 0.140 45.207 45.100 -0.055 0.000 0.813 174 G HN 1.007 nan 8.290 nan 0.000 0.487 175 G N -0.529 108.217 108.800 -0.091 0.000 2.512 175 G HA2 0.057 4.014 3.960 -0.006 0.000 0.240 175 G HA3 0.057 4.014 3.960 -0.006 0.000 0.240 175 G C 0.178 175.022 174.900 -0.093 0.000 1.246 175 G CA 0.501 45.538 45.100 -0.104 0.000 0.919 175 G HN 1.165 nan 8.290 nan 0.000 0.577 176 R N 1.765 122.206 120.500 -0.098 0.000 2.255 176 R HA 0.530 4.867 4.340 -0.006 0.000 0.326 176 R C -2.284 173.968 176.300 -0.080 0.000 0.986 176 R CA -1.650 54.408 56.100 -0.069 0.000 0.847 176 R CB 1.481 31.762 30.300 -0.031 0.000 1.111 176 R HN 0.442 nan 8.270 nan 0.000 0.452 177 P HA 0.180 nan 4.420 nan 0.000 0.281 177 P C -0.657 176.673 177.300 0.050 0.000 1.252 177 P CA -0.187 62.870 63.100 -0.072 0.000 0.778 177 P CB 0.912 32.459 31.700 -0.255 0.000 0.895 178 I N -0.746 119.899 120.570 0.125 0.000 2.828 178 I HA 0.574 4.740 4.170 -0.006 0.000 0.302 178 I C -0.366 175.840 176.117 0.147 0.000 1.101 178 I CA -1.569 59.815 61.300 0.139 0.000 1.031 178 I CB 2.176 40.206 38.000 0.049 0.000 1.231 178 I HN -0.098 nan 8.210 nan 0.000 0.427 179 K N 3.775 124.217 120.400 0.070 0.000 2.355 179 K HA 0.252 4.569 4.320 -0.006 0.000 0.270 179 K C -1.879 174.703 176.600 -0.030 0.000 1.003 179 K CA -1.871 54.379 56.287 -0.062 0.000 0.957 179 K CB 0.608 33.075 32.500 -0.056 0.000 0.939 179 K HN 0.399 nan 8.250 nan 0.000 0.482 180 P HA -0.145 nan 4.420 nan 0.000 0.217 180 P C 0.174 177.527 177.300 0.089 0.000 1.148 180 P CA 1.315 64.345 63.100 -0.117 0.000 0.828 180 P CB 0.298 31.804 31.700 -0.323 0.000 0.783 181 D N -1.106 119.388 120.400 0.156 0.000 2.340 181 D HA -0.072 4.564 4.640 -0.006 0.000 0.220 181 D C 1.770 178.156 176.300 0.144 0.000 1.039 181 D CA 0.423 54.555 54.000 0.221 0.000 0.866 181 D CB -0.058 40.852 40.800 0.183 0.000 0.913 181 D HN 0.231 nan 8.370 nan 0.000 0.523 182 E N 0.655 120.915 120.200 0.101 0.000 2.110 182 E HA -0.120 4.227 4.350 -0.006 0.000 0.193 182 E C 0.370 177.022 176.600 0.086 0.000 0.988 182 E CA 0.943 57.390 56.400 0.080 0.000 0.804 182 E CB 0.119 29.857 29.700 0.063 0.000 0.745 182 E HN 0.297 nan 8.360 nan 0.000 0.458 183 L N -3.264 118.021 121.223 0.103 0.000 2.765 183 L HA 0.501 4.838 4.340 -0.006 0.000 0.263 183 L C -1.000 175.954 176.870 0.141 0.000 1.068 183 L CA -1.270 53.633 54.840 0.106 0.000 0.903 183 L CB 0.670 42.780 42.059 0.085 0.000 1.512 183 L HN -0.353 nan 8.230 nan 0.000 0.404 184 D N 0.645 121.133 120.400 0.146 0.000 2.342 184 D HA 0.255 4.892 4.640 -0.006 0.000 0.260 184 D C 0.992 177.366 176.300 0.123 0.000 1.278 184 D CA 0.229 54.333 54.000 0.174 0.000 0.910 184 D CB 0.720 41.649 40.800 0.214 0.000 1.079 184 D HN 0.674 nan 8.370 nan 0.000 0.496 185 L N 3.671 124.942 121.223 0.081 0.000 2.187 185 L HA -0.147 4.189 4.340 -0.006 0.000 0.213 185 L C 2.390 179.141 176.870 -0.198 0.000 1.100 185 L CA 0.765 55.580 54.840 -0.041 0.000 0.765 185 L CB -0.257 41.796 42.059 -0.011 0.000 0.904 185 L HN 0.367 nan 8.230 nan 0.000 0.437 186 R N -0.741 119.592 120.500 -0.278 0.000 2.127 186 R HA -0.186 4.151 4.340 -0.006 0.000 0.238 186 R C 1.529 177.525 176.300 -0.506 0.000 1.134 186 R CA 1.686 57.523 56.100 -0.437 0.000 0.975 186 R CB -0.240 29.822 30.300 -0.397 0.000 0.865 186 R HN 0.414 nan 8.270 nan 0.000 0.447 187 W N 0.484 121.705 121.300 -0.132 0.000 3.239 187 W HA 0.299 4.956 4.660 -0.006 0.000 0.348 187 W C -0.062 176.396 176.519 -0.102 0.000 1.183 187 W CA -0.749 56.533 57.345 -0.104 0.000 1.819 187 W CB 0.332 29.761 29.460 -0.053 0.000 1.091 187 W HN -0.126 nan 8.180 nan 0.000 0.629 188 I N 1.697 122.274 120.570 0.013 0.000 2.752 188 I HA -0.079 4.088 4.170 -0.006 0.000 0.289 188 I C 0.687 176.752 176.117 -0.086 0.000 1.197 188 I CA 1.074 62.382 61.300 0.013 0.000 1.432 188 I CB 0.305 38.312 38.000 0.013 0.000 1.359 188 I HN -0.229 nan 8.210 nan 0.000 0.571 189 S N 4.283 120.024 115.700 0.070 0.000 2.599 189 S HA 0.896 5.363 4.470 -0.006 0.000 0.287 189 S C -0.687 173.995 174.600 0.136 0.000 1.105 189 S CA -0.709 57.539 58.200 0.079 0.000 0.899 189 S CB 2.211 65.479 63.200 0.114 0.000 1.100 189 S HN 0.760 nan 8.310 nan 0.000 0.482 190 A N 1.515 124.407 122.820 0.121 0.000 2.549 190 A HA 0.798 5.115 4.320 -0.006 0.000 0.297 190 A C -1.860 175.688 177.584 -0.061 0.000 1.061 190 A CA -0.691 51.299 52.037 -0.079 0.000 0.690 190 A CB 0.951 19.673 19.000 -0.464 0.000 1.287 190 A HN 0.692 nan 8.150 nan 0.000 0.402 191 L N 2.273 123.456 121.223 -0.066 0.000 2.319 191 L HA 0.545 4.881 4.340 -0.006 0.000 0.281 191 L C -0.141 176.669 176.870 -0.101 0.000 1.005 191 L CA -0.199 54.578 54.840 -0.105 0.000 0.828 191 L CB 1.720 43.741 42.059 -0.064 0.000 1.227 191 L HN 0.794 nan 8.230 nan 0.000 0.415 192 M N 4.085 123.592 119.600 -0.156 0.000 2.063 192 M HA 0.390 4.867 4.480 -0.006 0.000 0.348 192 M C -1.555 174.704 176.300 -0.068 0.000 1.180 192 M CA -0.379 54.904 55.300 -0.029 0.000 1.059 192 M CB 0.627 33.217 32.600 -0.018 0.000 1.544 192 M HN 0.417 nan 8.290 nan 0.000 0.447 193 Y N 3.796 124.155 120.300 0.098 0.000 2.323 193 Y HA 0.461 5.008 4.550 -0.006 0.000 0.331 193 Y C 0.119 176.004 175.900 -0.025 0.000 1.092 193 Y CA -0.477 57.651 58.100 0.048 0.000 1.150 193 Y CB 1.048 39.550 38.460 0.071 0.000 1.200 193 Y HN 0.560 nan 8.280 nan 0.000 0.472 194 R N 3.194 123.676 120.500 -0.030 0.000 2.439 194 R HA 0.280 4.617 4.340 -0.006 0.000 0.310 194 R C -0.626 175.548 176.300 -0.210 0.000 0.955 194 R CA -0.445 55.425 56.100 -0.383 0.000 0.853 194 R CB 0.404 30.384 30.300 -0.533 0.000 1.171 194 R HN 0.895 nan 8.270 nan 0.000 0.449 195 N N 3.026 121.601 118.700 -0.208 0.000 2.735 195 N HA -0.207 4.530 4.740 -0.006 0.000 0.248 195 N C 0.527 176.016 175.510 -0.034 0.000 1.083 195 N CA 1.607 54.593 53.050 -0.106 0.000 0.703 195 N CB -1.102 37.318 38.487 -0.112 0.000 1.005 195 N HN 1.098 nan 8.380 nan 0.000 0.550 196 G N -2.551 106.258 108.800 0.014 0.000 2.179 196 G HA2 -0.261 3.695 3.960 -0.006 0.000 0.260 196 G HA3 -0.261 3.695 3.960 -0.006 0.000 0.260 196 G C 0.059 175.071 174.900 0.187 0.000 0.977 196 G CA 0.807 45.938 45.100 0.051 0.000 0.641 196 G HN 1.361 nan 8.290 nan 0.000 0.533 197 V N -1.347 118.660 119.914 0.156 0.000 2.555 197 V HA 0.799 4.915 4.120 -0.006 0.000 0.302 197 V C 0.640 176.731 176.094 -0.005 0.000 1.038 197 V CA -1.741 60.618 62.300 0.099 0.000 0.887 197 V CB 1.816 33.648 31.823 0.015 0.000 0.991 197 V HN 0.321 nan 8.190 nan 0.000 0.434 198 I N 4.228 124.698 120.570 -0.167 0.000 2.587 198 I HA 0.188 4.355 4.170 -0.006 0.000 0.284 198 I C 1.201 177.214 176.117 -0.172 0.000 1.134 198 I CA 0.272 61.356 61.300 -0.360 0.000 1.410 198 I CB 0.694 38.435 38.000 -0.432 0.000 1.392 198 I HN 0.782 nan 8.210 nan 0.000 0.545 199 E N 4.719 124.837 120.200 -0.137 0.000 2.290 199 E HA 0.146 4.492 4.350 -0.006 0.000 0.197 199 E C 0.059 176.617 176.600 -0.070 0.000 0.948 199 E CA 0.620 56.975 56.400 -0.074 0.000 0.895 199 E CB 0.674 30.354 29.700 -0.033 0.000 0.865 199 E HN 0.565 nan 8.360 nan 0.000 0.486 200 E N 0.451 120.598 120.200 -0.089 0.000 2.390 200 E HA 0.324 4.671 4.350 -0.006 0.000 0.277 200 E C -0.461 176.080 176.600 -0.099 0.000 0.939 200 E CA -0.364 55.989 56.400 -0.079 0.000 0.769 200 E CB 2.194 31.855 29.700 -0.066 0.000 1.251 200 E HN 0.045 nan 8.360 nan 0.000 0.450 201 T N -1.884 112.631 114.554 -0.064 0.000 2.906 201 T HA 0.914 5.260 4.350 -0.006 0.000 0.295 201 T C 0.074 174.785 174.700 0.019 0.000 1.075 201 T CA -0.653 61.423 62.100 -0.040 0.000 1.005 201 T CB 2.310 71.159 68.868 -0.033 0.000 1.136 201 T HN 0.569 nan 8.240 nan 0.000 0.498 202 G N -0.153 108.704 108.800 0.095 0.000 2.576 202 G HA2 0.572 4.528 3.960 -0.006 0.000 0.290 202 G HA3 0.572 4.528 3.960 -0.006 0.000 0.290 202 G C -1.943 173.093 174.900 0.226 0.000 1.442 202 G CA -0.642 44.578 45.100 0.201 0.000 0.792 202 G HN 0.977 nan 8.290 nan 0.000 0.491 203 V N 0.385 120.313 119.914 0.022 0.000 2.735 203 V HA 0.619 4.736 4.120 -0.006 0.000 0.310 203 V C 1.271 176.937 176.094 -0.714 0.000 1.061 203 V CA 0.109 62.214 62.300 -0.326 0.000 0.913 203 V CB 1.478 33.140 31.823 -0.269 0.000 1.005 203 V HN 1.406 nan 8.190 nan 0.000 0.428 204 A N 2.927 125.090 122.820 -1.095 0.000 2.019 204 A HA -0.027 4.289 4.320 -0.006 0.000 0.219 204 A C 2.178 179.455 177.584 -0.511 0.000 1.164 204 A CA 1.930 53.317 52.037 -1.083 0.000 0.644 204 A CB -0.461 18.068 19.000 -0.785 0.000 0.805 204 A HN 1.313 nan 8.150 nan 0.000 0.449 205 A N -0.390 122.122 122.820 -0.515 0.000 2.076 205 A HA 0.100 4.416 4.320 -0.006 0.000 0.220 205 A C 2.218 179.657 177.584 -0.242 0.000 1.160 205 A CA 1.618 53.418 52.037 -0.395 0.000 0.653 205 A CB -1.191 17.483 19.000 -0.545 0.000 0.801 205 A HN 0.783 nan 8.150 nan 0.000 0.455 206 G N -0.926 107.748 108.800 -0.210 0.000 2.535 206 G HA2 0.139 4.095 3.960 -0.006 0.000 0.218 206 G HA3 0.139 4.095 3.960 -0.006 0.000 0.218 206 G C 0.454 175.338 174.900 -0.027 0.000 1.122 206 G CA 0.823 45.871 45.100 -0.087 0.000 0.769 206 G HN 0.319 nan 8.290 nan 0.000 0.549 207 V N 1.881 121.784 119.914 -0.019 0.000 2.284 207 V HA 0.282 4.399 4.120 -0.006 0.000 0.260 207 V C 0.746 176.833 176.094 -0.013 0.000 1.084 207 V CA -0.413 61.902 62.300 0.024 0.000 0.894 207 V CB 0.134 32.027 31.823 0.116 0.000 1.119 207 V HN 0.418 nan 8.190 nan 0.000 0.484 208 L N 3.860 125.058 121.223 -0.041 0.000 4.001 208 L HA -0.363 3.973 4.340 -0.006 0.000 0.413 208 L C 1.105 177.957 176.870 -0.030 0.000 1.185 208 L CA 0.858 55.666 54.840 -0.054 0.000 0.963 208 L CB -2.334 39.682 42.059 -0.072 0.000 1.976 208 L HN 0.895 nan 8.230 nan 0.000 0.939 209 N N -2.983 115.690 118.700 -0.045 0.000 2.951 209 N HA -0.241 4.496 4.740 -0.006 0.000 0.213 209 N C 0.298 175.805 175.510 -0.005 0.000 0.877 209 N CA 1.604 54.627 53.050 -0.046 0.000 1.042 209 N CB -0.500 37.974 38.487 -0.022 0.000 1.005 209 N HN 0.666 nan 8.380 nan 0.000 0.604 210 H N -1.252 117.776 119.070 -0.071 0.000 3.128 210 H HA 0.155 4.708 4.556 -0.005 0.000 0.336 210 H C -2.539 172.789 175.328 0.001 0.000 1.026 210 H CA -1.387 54.639 56.048 -0.036 0.000 1.376 210 H CB 1.664 31.416 29.762 -0.017 0.000 1.882 210 H HN -0.208 nan 8.280 nan 0.000 0.479 211 P HA -0.022 nan 4.420 nan 0.000 0.231 211 P C 0.816 178.295 177.300 0.299 0.000 1.158 211 P CA 0.948 64.188 63.100 0.232 0.000 0.763 211 P CB 0.168 31.999 31.700 0.217 0.000 0.805 212 A N -0.490 122.558 122.820 0.380 0.000 2.178 212 A HA -0.009 4.308 4.320 -0.006 0.000 0.211 212 A C 2.057 179.514 177.584 -0.212 0.000 1.157 212 A CA 0.371 52.269 52.037 -0.232 0.000 0.780 212 A CB -0.879 18.052 19.000 -0.115 0.000 0.828 212 A HN 0.047 nan 8.150 nan 0.000 0.476 213 N N 1.011 119.682 118.700 -0.048 0.000 2.149 213 N HA -0.134 4.603 4.740 -0.006 0.000 0.188 213 N C 1.815 177.313 175.510 -0.021 0.000 1.019 213 N CA 1.565 54.575 53.050 -0.068 0.000 0.857 213 N CB -0.607 37.860 38.487 -0.033 0.000 0.997 213 N HN 0.468 nan 8.380 nan 0.000 0.426 214 G N 0.400 109.193 108.800 -0.012 0.000 2.448 214 G HA2 -0.145 3.812 3.960 -0.006 0.000 0.219 214 G HA3 -0.145 3.812 3.960 -0.006 0.000 0.219 214 G C 1.683 176.665 174.900 0.137 0.000 1.127 214 G CA 0.695 45.841 45.100 0.077 0.000 0.766 214 G HN 0.200 nan 8.290 nan 0.000 0.552 215 V N 1.418 121.300 119.914 -0.054 0.000 2.307 215 V HA -0.108 4.009 4.120 -0.006 0.000 0.245 215 V C 3.285 179.336 176.094 -0.072 0.000 1.045 215 V CA 1.958 64.193 62.300 -0.108 0.000 1.024 215 V CB -0.897 30.732 31.823 -0.324 0.000 0.651 215 V HN 0.452 nan 8.190 nan 0.000 0.449 216 A N -0.640 122.137 122.820 -0.071 0.000 1.877 216 A HA -0.281 4.036 4.320 -0.006 0.000 0.216 216 A C 1.972 179.551 177.584 -0.009 0.000 1.186 216 A CA 1.935 53.938 52.037 -0.057 0.000 0.620 216 A CB -1.009 17.947 19.000 -0.074 0.000 0.822 216 A HN 0.734 nan 8.150 nan 0.000 0.443 217 W N 0.537 121.767 121.300 -0.117 0.000 2.318 217 W HA -0.227 4.431 4.660 -0.003 0.000 0.313 217 W C 1.713 178.158 176.519 -0.123 0.000 1.221 217 W CA 2.081 59.370 57.345 -0.093 0.000 1.266 217 W CB -0.408 29.016 29.460 -0.060 0.000 1.150 217 W HN 0.302 nan 8.180 nan 0.000 0.496 218 L N 1.770 122.934 121.223 -0.100 0.000 2.017 218 L HA -0.056 4.280 4.340 -0.006 0.000 0.208 218 L C 2.506 179.064 176.870 -0.520 0.000 1.073 218 L CA 2.921 57.487 54.840 -0.456 0.000 0.745 218 L CB -1.552 40.402 42.059 -0.176 0.000 0.894 218 L HN 0.092 nan 8.230 nan 0.000 0.432 219 A N -0.358 122.270 122.820 -0.320 0.000 1.940 219 A HA -0.238 4.079 4.320 -0.006 0.000 0.219 219 A C 2.071 179.479 177.584 -0.293 0.000 1.176 219 A CA 1.965 53.837 52.037 -0.275 0.000 0.631 219 A CB -0.830 18.067 19.000 -0.173 0.000 0.814 219 A HN 0.635 nan 8.150 nan 0.000 0.446 220 N N -0.021 118.492 118.700 -0.311 0.000 2.188 220 N HA -0.096 4.640 4.740 -0.006 0.000 0.184 220 N C 1.506 176.780 175.510 -0.393 0.000 1.018 220 N CA 1.110 53.980 53.050 -0.300 0.000 0.858 220 N CB -0.234 38.107 38.487 -0.242 0.000 0.989 220 N HN 0.350 nan 8.380 nan 0.000 0.426 221 K N 0.868 120.901 120.400 -0.611 0.000 2.148 221 K HA 0.054 4.370 4.320 -0.006 0.000 0.204 221 K C 1.932 178.300 176.600 -0.386 0.000 1.050 221 K CA 0.475 56.395 56.287 -0.611 0.000 0.942 221 K CB -0.224 31.686 32.500 -0.985 0.000 0.724 221 K HN 0.275 nan 8.250 nan 0.000 0.446 222 L N 0.082 121.068 121.223 -0.394 0.000 2.446 222 L HA 0.068 4.404 4.340 -0.006 0.000 0.219 222 L C 2.345 179.162 176.870 -0.089 0.000 1.116 222 L CA 0.255 54.986 54.840 -0.182 0.000 0.844 222 L CB -0.411 41.452 42.059 -0.327 0.000 0.970 222 L HN -0.001 nan 8.230 nan 0.000 0.457 223 A N 1.440 124.155 122.820 -0.174 0.000 1.892 223 A HA -0.169 4.147 4.320 -0.006 0.000 0.218 223 A C -0.002 177.490 177.584 -0.153 0.000 1.188 223 A CA 1.861 53.811 52.037 -0.145 0.000 0.631 223 A CB -1.828 17.080 19.000 -0.153 0.000 0.822 223 A HN 0.269 nan 8.150 nan 0.000 0.447 224 P HA -0.156 nan 4.420 nan 0.000 0.217 224 P C 0.422 177.519 177.300 -0.339 0.000 1.148 224 P CA 1.111 64.002 63.100 -0.348 0.000 0.828 224 P CB -0.209 31.162 31.700 -0.548 0.000 0.783 225 Y N -1.487 118.763 120.300 -0.083 0.000 2.471 225 Y HA 0.101 4.647 4.550 -0.006 0.000 0.286 225 Y C 0.712 176.585 175.900 -0.046 0.000 1.188 225 Y CA -0.086 57.981 58.100 -0.054 0.000 1.286 225 Y CB -0.970 37.460 38.460 -0.050 0.000 1.072 225 Y HN -0.046 nan 8.280 nan 0.000 0.517 226 D N 0.108 120.532 120.400 0.041 0.000 2.772 226 D HA -0.165 4.471 4.640 -0.006 0.000 0.233 226 D C -1.126 175.189 176.300 0.026 0.000 1.143 226 D CA 0.371 54.382 54.000 0.018 0.000 0.700 226 D CB -1.106 39.706 40.800 0.020 0.000 1.076 226 D HN 0.060 nan 8.370 nan 0.000 0.430 227 V N 0.978 120.905 119.914 0.023 0.000 2.680 227 V HA 0.619 4.736 4.120 -0.006 0.000 0.309 227 V C 0.489 176.552 176.094 -0.051 0.000 1.052 227 V CA -0.577 61.723 62.300 -0.000 0.000 0.908 227 V CB 1.957 33.784 31.823 0.006 0.000 1.001 227 V HN 0.311 nan 8.190 nan 0.000 0.431 228 Q N 3.630 123.402 119.800 -0.047 0.000 2.458 228 Q HA 0.755 5.091 4.340 -0.006 0.000 0.282 228 Q C -1.470 174.496 176.000 -0.058 0.000 1.106 228 Q CA -1.048 54.713 55.803 -0.069 0.000 0.814 228 Q CB 2.358 31.069 28.738 -0.045 0.000 1.425 228 Q HN 0.578 nan 8.270 nan 0.000 0.437 229 L N 2.110 123.289 121.223 -0.073 0.000 2.361 229 L HA 0.274 4.611 4.340 -0.006 0.000 0.278 229 L C 0.154 177.033 176.870 0.014 0.000 1.113 229 L CA -0.433 54.396 54.840 -0.018 0.000 0.849 229 L CB 0.321 42.357 42.059 -0.038 0.000 1.155 229 L HN 0.555 nan 8.230 nan 0.000 0.452 230 E N 2.281 122.508 120.200 0.045 0.000 2.283 230 E HA 0.385 4.732 4.350 -0.006 0.000 0.271 230 E C -0.081 176.536 176.600 0.029 0.000 1.031 230 E CA -0.619 55.799 56.400 0.030 0.000 0.868 230 E CB 1.683 31.401 29.700 0.030 0.000 1.094 230 E HN 0.631 nan 8.360 nan 0.000 0.401 231 A N 0.879 123.710 122.820 0.019 0.000 2.584 231 A HA 0.319 4.636 4.320 -0.006 0.000 0.239 231 A C 1.303 178.897 177.584 0.017 0.000 1.043 231 A CA 1.103 53.151 52.037 0.019 0.000 0.756 231 A CB -0.548 18.459 19.000 0.012 0.000 0.963 231 A HN 0.828 nan 8.150 nan 0.000 0.511 232 G N 1.079 109.893 108.800 0.022 0.000 2.217 232 G HA2 -0.236 3.720 3.960 -0.006 0.000 0.246 232 G HA3 -0.236 3.720 3.960 -0.006 0.000 0.246 232 G C 0.344 175.248 174.900 0.007 0.000 0.990 232 G CA 0.516 45.622 45.100 0.010 0.000 0.627 232 G HN 0.972 nan 8.290 nan 0.000 0.522 233 Q N -0.076 119.742 119.800 0.031 0.000 2.421 233 Q HA 0.539 4.876 4.340 -0.006 0.000 0.255 233 Q C 0.242 176.290 176.000 0.080 0.000 1.013 233 Q CA 0.194 56.027 55.803 0.050 0.000 0.895 233 Q CB 0.939 29.733 28.738 0.093 0.000 1.271 233 Q HN 0.507 nan 8.270 nan 0.000 0.460 234 I N 3.074 123.703 120.570 0.099 0.000 2.339 234 I HA 0.257 4.424 4.170 -0.006 0.000 0.290 234 I C -0.575 175.668 176.117 0.210 0.000 0.994 234 I CA -0.548 60.845 61.300 0.156 0.000 1.191 234 I CB 0.999 39.107 38.000 0.180 0.000 1.343 234 I HN 0.334 nan 8.210 nan 0.000 0.458 235 I N 7.350 128.062 120.570 0.237 0.000 2.382 235 I HA 0.299 4.466 4.170 -0.006 0.000 0.286 235 I C -0.365 175.927 176.117 0.290 0.000 1.002 235 I CA -0.757 60.694 61.300 0.251 0.000 1.135 235 I CB 1.338 39.463 38.000 0.208 0.000 1.288 235 I HN 0.336 nan 8.210 nan 0.000 0.448 236 L N 5.298 126.662 121.223 0.235 0.000 2.278 236 L HA 0.392 4.729 4.340 -0.006 0.000 0.287 236 L C 1.497 178.502 176.870 0.226 0.000 1.072 236 L CA 0.422 55.391 54.840 0.215 0.000 0.819 236 L CB 1.304 43.440 42.059 0.130 0.000 1.176 236 L HN 0.779 nan 8.230 nan 0.000 0.435 237 G N 1.914 110.887 108.800 0.288 0.000 2.572 237 G HA2 0.427 4.383 3.960 -0.006 0.000 0.216 237 G HA3 0.427 4.383 3.960 -0.006 0.000 0.216 237 G C 0.596 175.598 174.900 0.170 0.000 1.133 237 G CA 0.640 45.888 45.100 0.245 0.000 0.791 237 G HN 0.987 nan 8.290 nan 0.000 0.538 238 G N -1.512 107.382 108.800 0.156 0.000 2.335 238 G HA2 0.302 4.259 3.960 -0.006 0.000 0.592 238 G HA3 0.302 4.259 3.960 -0.006 0.000 0.592 238 G C -0.749 174.216 174.900 0.107 0.000 1.442 238 G CA -0.031 45.131 45.100 0.102 0.000 0.976 238 G HN 0.669 nan 8.290 nan 0.000 0.652 239 S N -0.733 114.989 115.700 0.037 0.000 2.525 239 S HA 0.662 5.129 4.470 -0.006 0.000 0.278 239 S C 1.019 175.637 174.600 0.030 0.000 1.234 239 S CA -0.085 58.086 58.200 -0.050 0.000 1.058 239 S CB 0.218 63.358 63.200 -0.099 0.000 0.983 239 S HN 1.379 nan 8.310 nan 0.000 0.495 240 F N 2.074 122.012 119.950 -0.021 0.000 2.693 240 F HA 0.364 4.887 4.527 -0.006 0.000 0.303 240 F C 0.747 176.513 175.800 -0.056 0.000 1.097 240 F CA -0.650 57.323 58.000 -0.044 0.000 1.330 240 F CB -0.852 38.117 39.000 -0.051 0.000 1.067 240 F HN 0.429 nan 8.300 nan 0.000 0.565 241 T N -2.007 112.473 114.554 -0.123 0.000 2.906 241 T HA 0.531 4.878 4.350 -0.006 0.000 0.295 241 T C -0.325 174.324 174.700 -0.084 0.000 1.061 241 T CA -1.092 60.949 62.100 -0.098 0.000 1.000 241 T CB 1.980 70.752 68.868 -0.160 0.000 1.103 241 T HN 0.176 nan 8.240 nan 0.000 0.486 242 R N 1.552 122.017 120.500 -0.058 0.000 2.679 242 R HA 0.323 4.659 4.340 -0.006 0.000 0.268 242 R C -2.387 173.872 176.300 -0.067 0.000 1.044 242 R CA -1.159 54.909 56.100 -0.054 0.000 1.105 242 R CB -0.167 30.110 30.300 -0.040 0.000 0.989 242 R HN 0.456 nan 8.270 nan 0.000 0.447 243 P HA 0.024 nan 4.420 nan 0.000 0.271 243 P C -0.945 176.320 177.300 -0.059 0.000 1.218 243 P CA -0.079 62.971 63.100 -0.082 0.000 0.780 243 P CB 0.699 32.349 31.700 -0.083 0.000 0.901 244 V N 5.347 125.229 119.914 -0.053 0.000 2.409 244 V HA 0.319 4.435 4.120 -0.006 0.000 0.291 244 V C -2.219 173.878 176.094 0.005 0.000 1.020 244 V CA -2.211 60.097 62.300 0.014 0.000 0.848 244 V CB 1.654 33.551 31.823 0.123 0.000 0.990 244 V HN 0.485 nan 8.190 nan 0.000 0.430 245 P HA 0.165 nan 4.420 nan 0.000 0.265 245 P C -0.675 176.621 177.300 -0.005 0.000 1.193 245 P CA 0.297 63.370 63.100 -0.044 0.000 0.765 245 P CB 0.538 32.216 31.700 -0.037 0.000 0.823 246 A N 4.114 126.815 122.820 -0.199 0.000 2.288 246 A HA 0.677 4.994 4.320 -0.006 0.000 0.320 246 A C -0.121 177.234 177.584 -0.383 0.000 1.217 246 A CA -0.412 51.377 52.037 -0.413 0.000 0.840 246 A CB 0.505 18.695 19.000 -1.350 0.000 1.179 246 A HN 0.418 nan 8.150 nan 0.000 0.504 247 R N 0.991 121.356 120.500 -0.225 0.000 2.854 247 R HA 0.472 4.809 4.340 -0.006 0.000 0.271 247 R C -0.348 175.953 176.300 0.003 0.000 0.996 247 R CA -0.883 55.160 56.100 -0.095 0.000 0.961 247 R CB 1.178 31.450 30.300 -0.047 0.000 1.182 247 R HN 0.755 nan 8.270 nan 0.000 0.479 248 K N 0.642 121.082 120.400 0.066 0.000 2.491 248 K HA 0.138 4.454 4.320 -0.006 0.000 0.279 248 K C 0.503 177.162 176.600 0.098 0.000 1.026 248 K CA 1.602 57.965 56.287 0.126 0.000 1.070 248 K CB 0.003 32.562 32.500 0.098 0.000 0.887 248 K HN 0.753 nan 8.250 nan 0.000 0.481 249 G N 3.094 111.973 108.800 0.131 0.000 2.213 249 G HA2 -0.204 3.752 3.960 -0.006 0.000 0.236 249 G HA3 -0.204 3.752 3.960 -0.006 0.000 0.236 249 G C -0.462 174.484 174.900 0.078 0.000 0.991 249 G CA 0.067 45.219 45.100 0.087 0.000 0.629 249 G HN 0.704 nan 8.290 nan 0.000 0.517 250 D N 1.534 121.998 120.400 0.106 0.000 2.390 250 D HA 0.510 5.146 4.640 -0.006 0.000 0.249 250 D C 0.363 176.731 176.300 0.114 0.000 1.144 250 D CA 0.739 54.752 54.000 0.021 0.000 0.880 250 D CB 1.147 41.918 40.800 -0.048 0.000 1.182 250 D HN 0.087 nan 8.370 nan 0.000 0.451 251 T N 2.669 117.205 114.554 -0.030 0.000 2.771 251 T HA 0.410 4.757 4.350 -0.006 0.000 0.281 251 T C -0.185 174.466 174.700 -0.083 0.000 0.982 251 T CA -0.423 61.707 62.100 0.051 0.000 0.978 251 T CB 0.297 69.188 68.868 0.038 0.000 0.930 251 T HN 0.068 nan 8.240 nan 0.000 0.447 252 F N 1.951 121.999 119.950 0.163 0.000 2.450 252 F HA 0.484 5.008 4.527 -0.005 0.000 0.332 252 F C 0.485 176.396 175.800 0.186 0.000 1.093 252 F CA -0.766 57.333 58.000 0.164 0.000 1.003 252 F CB 1.383 40.473 39.000 0.150 0.000 1.151 252 F HN 0.582 nan 8.300 nan 0.000 0.474 253 H N 1.640 120.877 119.070 0.279 0.000 2.840 253 H HA 0.667 5.220 4.556 -0.005 0.000 0.340 253 H C -1.762 173.746 175.328 0.299 0.000 1.004 253 H CA -0.594 55.580 56.048 0.210 0.000 1.288 253 H CB 1.418 31.210 29.762 0.050 0.000 1.607 253 H HN 0.367 nan 8.280 nan 0.000 0.522 254 V N 4.882 124.817 119.914 0.034 0.000 2.378 254 V HA 0.181 4.298 4.120 -0.006 0.000 0.288 254 V C -0.408 175.759 176.094 0.121 0.000 1.016 254 V CA -0.800 61.574 62.300 0.124 0.000 0.840 254 V CB 1.344 33.213 31.823 0.076 0.000 0.994 254 V HN 0.789 nan 8.190 nan 0.000 0.431 255 D N 3.355 123.889 120.400 0.223 0.000 2.412 255 D HA 0.279 4.915 4.640 -0.006 0.000 0.224 255 D C -0.139 176.277 176.300 0.194 0.000 1.093 255 D CA -0.254 53.911 54.000 0.275 0.000 0.850 255 D CB 0.901 41.938 40.800 0.395 0.000 1.046 255 D HN 0.547 nan 8.370 nan 0.000 0.507 256 Y N 2.881 123.255 120.300 0.123 0.000 2.583 256 Y HA 0.279 4.825 4.550 -0.006 0.000 0.294 256 Y C 1.907 177.876 175.900 0.114 0.000 1.170 256 Y CA -0.013 58.167 58.100 0.132 0.000 1.265 256 Y CB 0.414 38.944 38.460 0.117 0.000 1.119 256 Y HN 0.687 nan 8.280 nan 0.000 0.522 257 G N 2.132 111.074 108.800 0.237 0.000 2.591 257 G HA2 -0.500 3.457 3.960 -0.006 0.000 0.298 257 G HA3 -0.500 3.457 3.960 -0.006 0.000 0.298 257 G C 0.983 175.971 174.900 0.146 0.000 1.195 257 G CA 0.640 45.841 45.100 0.169 0.000 0.989 257 G HN 0.545 nan 8.290 nan 0.000 0.551 258 N N 0.675 119.446 118.700 0.118 0.000 2.571 258 N HA 0.069 4.805 4.740 -0.006 0.000 0.189 258 N C 1.654 177.214 175.510 0.083 0.000 1.154 258 N CA 1.728 54.831 53.050 0.089 0.000 0.907 258 N CB -0.084 38.445 38.487 0.070 0.000 0.977 258 N HN 0.452 nan 8.380 nan 0.000 0.449 259 M N -0.253 119.414 119.600 0.112 0.000 2.431 259 M HA 0.287 4.764 4.480 -0.006 0.000 0.237 259 M C 0.838 177.152 176.300 0.024 0.000 1.130 259 M CA 0.288 55.626 55.300 0.062 0.000 1.002 259 M CB -0.763 31.881 32.600 0.072 0.000 1.524 259 M HN 0.342 nan 8.290 nan 0.000 0.482 260 G N 1.071 109.922 108.800 0.084 0.000 2.660 260 G HA2 -0.164 3.793 3.960 -0.006 0.000 0.215 260 G HA3 -0.164 3.793 3.960 -0.006 0.000 0.215 260 G C -0.430 174.543 174.900 0.122 0.000 1.345 260 G CA -0.223 44.916 45.100 0.066 0.000 0.877 260 G HN 0.623 nan 8.290 nan 0.000 0.549 261 S N -1.394 114.345 115.700 0.064 0.000 2.627 261 S HA 0.855 5.322 4.470 -0.006 0.000 0.283 261 S C -0.640 173.937 174.600 -0.039 0.000 1.127 261 S CA -0.563 57.665 58.200 0.046 0.000 0.863 261 S CB 2.314 65.478 63.200 -0.061 0.000 1.121 261 S HN 1.270 nan 8.310 nan 0.000 0.479 262 I N 1.874 122.408 120.570 -0.061 0.000 2.582 262 I HA 0.605 4.771 4.170 -0.006 0.000 0.292 262 I C -0.363 175.692 176.117 -0.103 0.000 1.066 262 I CA -0.593 60.680 61.300 -0.046 0.000 1.053 262 I CB 2.488 40.509 38.000 0.034 0.000 1.241 262 I HN 0.935 nan 8.210 nan 0.000 0.421 263 S N 4.285 119.965 115.700 -0.032 0.000 2.632 263 S HA 0.924 5.390 4.470 -0.006 0.000 0.289 263 S C -0.653 173.992 174.600 0.075 0.000 1.115 263 S CA -0.660 57.569 58.200 0.049 0.000 0.889 263 S CB 2.199 65.465 63.200 0.110 0.000 1.116 263 S HN 0.991 nan 8.310 nan 0.000 0.486 264 C N 0.020 119.395 119.300 0.125 0.000 3.306 264 C HA 0.878 5.334 4.460 -0.006 0.000 0.335 264 C C -1.153 173.907 174.990 0.117 0.000 1.382 264 C CA -0.861 58.187 59.018 0.050 0.000 1.254 264 C CB 0.845 28.532 27.740 -0.088 0.000 1.555 264 C HN 1.320 nan 8.230 nan 0.000 0.463 265 R N 0.421 120.924 120.500 0.005 0.000 2.628 265 R HA 0.694 5.030 4.340 -0.006 0.000 0.288 265 R C -1.910 174.361 176.300 -0.048 0.000 0.980 265 R CA -0.526 55.624 56.100 0.084 0.000 0.891 265 R CB 1.255 31.597 30.300 0.070 0.000 1.188 265 R HN 0.732 nan 8.270 nan 0.000 0.450 266 F N 4.604 124.612 119.950 0.097 0.000 2.424 266 F HA 0.280 4.803 4.527 -0.006 0.000 0.356 266 F C 0.655 176.490 175.800 0.058 0.000 1.110 266 F CA -0.166 57.878 58.000 0.073 0.000 1.161 266 F CB 1.492 40.556 39.000 0.107 0.000 1.115 266 F HN 0.242 nan 8.300 nan 0.000 0.507 267 V N 0.000 120.001 119.914 0.145 0.000 2.409 267 V HA 0.000 4.117 4.120 -0.006 0.000 0.244 267 V CA 0.000 62.361 62.300 0.103 0.000 1.235 267 V CB 0.000 31.854 31.823 0.052 0.000 1.184 267 V HN 0.000 nan 8.190 nan 0.000 0.556