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 2fvz_1_B DATA FIRST_RESID 16 DATA SEQUENCE WEECFQAAVQ LALRAGQIIR KALTEEXXXX XXXXXXXXXT ETDHLVEDLI DATA SEQUENCE ISELRERFPS HRFIAEEXXX XXAKcVLTHS PTWIIDPIDG TCNFVHRFPT DATA SEQUENCE VAVSIGFAVR QELEFGVIYH CTEERLYTGR RGRGAFCNGQ RLRVSGETDL DATA SEQUENCE SKALVLTEIG PKRDPATLKL FLSNMERLLH AKAHGVRVIG SSTLALCHLA DATA SEQUENCE SGAADAYYQF GLHcWDLAAA TVIIREAGGI VIDTSGGPLD LMACRVVAAS DATA SEQUENCE TREMAMLIAQ AL 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 16 W HA 0.000 nan 4.660 nan 0.000 0.303 16 W C 0.000 176.612 176.519 0.156 0.000 1.175 16 W CA 0.000 57.465 57.345 0.200 0.000 1.226 16 W CB 0.000 29.664 29.460 0.340 0.000 1.126 17 E N 0.482 120.819 120.200 0.228 0.000 2.051 17 E HA -0.154 4.194 4.350 -0.004 0.000 0.189 17 E C 1.761 178.485 176.600 0.207 0.000 0.979 17 E CA 1.224 57.730 56.400 0.176 0.000 0.803 17 E CB 0.199 29.958 29.700 0.098 0.000 0.761 17 E HN 0.553 nan 8.360 nan 0.000 0.451 18 E N 0.116 120.453 120.200 0.229 0.000 2.160 18 E HA -0.191 4.156 4.350 -0.004 0.000 0.195 18 E C 2.100 178.898 176.600 0.330 0.000 0.991 18 E CA 1.131 57.699 56.400 0.279 0.000 0.810 18 E CB 0.066 29.971 29.700 0.342 0.000 0.742 18 E HN 0.245 nan 8.360 nan 0.000 0.466 19 C N -0.120 119.367 119.300 0.312 0.000 2.453 19 C HA -0.086 4.371 4.460 -0.004 0.000 0.277 19 C C 2.316 177.420 174.990 0.191 0.000 1.262 19 C CA 0.347 59.502 59.018 0.229 0.000 1.718 19 C CB -1.252 26.455 27.740 -0.055 0.000 2.031 19 C HN 0.519 nan 8.230 nan 0.000 0.480 20 F N 1.762 121.531 119.950 -0.301 0.000 2.026 20 F HA -0.253 4.271 4.527 -0.005 0.000 0.296 20 F C 2.721 178.333 175.800 -0.313 0.000 1.133 20 F CA 1.943 59.443 58.000 -0.833 0.000 1.188 20 F CB -0.404 38.165 39.000 -0.719 0.000 0.968 20 F HN 0.178 nan 8.300 nan 0.000 0.476 21 Q N 0.780 120.515 119.800 -0.107 0.000 2.014 21 Q HA -0.256 4.081 4.340 -0.004 0.000 0.207 21 Q C 2.505 178.416 176.000 -0.149 0.000 0.993 21 Q CA 1.835 57.555 55.803 -0.138 0.000 0.850 21 Q CB -1.458 27.293 28.738 0.021 0.000 0.916 21 Q HN 0.585 nan 8.270 nan 0.000 0.417 22 A N 1.295 124.099 122.820 -0.026 0.000 1.948 22 A HA -0.171 4.147 4.320 -0.004 0.000 0.220 22 A C 2.348 179.874 177.584 -0.097 0.000 1.177 22 A CA 2.234 54.262 52.037 -0.015 0.000 0.636 22 A CB -0.822 18.247 19.000 0.115 0.000 0.815 22 A HN 0.411 nan 8.150 nan 0.000 0.449 23 A N -0.445 122.320 122.820 -0.091 0.000 1.852 23 A HA -0.147 4.170 4.320 -0.004 0.000 0.217 23 A C 2.208 179.689 177.584 -0.172 0.000 1.215 23 A CA 2.240 54.236 52.037 -0.068 0.000 0.641 23 A CB -1.376 17.663 19.000 0.065 0.000 0.838 23 A HN 0.568 nan 8.150 nan 0.000 0.450 24 V N -0.249 119.462 119.914 -0.338 0.000 2.317 24 V HA -0.354 3.763 4.120 -0.004 0.000 0.251 24 V C 2.792 178.754 176.094 -0.219 0.000 1.065 24 V CA 2.708 64.819 62.300 -0.315 0.000 1.049 24 V CB -0.862 30.715 31.823 -0.409 0.000 0.651 24 V HN 0.726 nan 8.190 nan 0.000 0.450 25 Q N -0.225 119.467 119.800 -0.180 0.000 1.975 25 Q HA -0.183 4.154 4.340 -0.004 0.000 0.205 25 Q C 2.071 177.988 176.000 -0.137 0.000 0.990 25 Q CA 2.108 57.827 55.803 -0.140 0.000 0.845 25 Q CB -0.533 28.147 28.738 -0.098 0.000 0.913 25 Q HN 0.625 nan 8.270 nan 0.000 0.420 26 L N -0.249 120.903 121.223 -0.117 0.000 2.079 26 L HA -0.206 4.132 4.340 -0.004 0.000 0.210 26 L C 2.340 179.153 176.870 -0.095 0.000 1.081 26 L CA 1.007 55.788 54.840 -0.099 0.000 0.752 26 L CB -0.779 41.220 42.059 -0.100 0.000 0.896 26 L HN 0.290 nan 8.230 nan 0.000 0.433 27 A N 0.666 123.422 122.820 -0.106 0.000 1.841 27 A HA -0.197 4.121 4.320 -0.004 0.000 0.216 27 A C 2.244 179.695 177.584 -0.223 0.000 1.199 27 A CA 1.721 53.703 52.037 -0.091 0.000 0.621 27 A CB -0.909 18.055 19.000 -0.060 0.000 0.835 27 A HN 0.326 nan 8.150 nan 0.000 0.445 28 L N -1.281 119.698 121.223 -0.407 0.000 1.997 28 L HA -0.288 4.050 4.340 -0.004 0.000 0.216 28 L C 2.796 179.511 176.870 -0.258 0.000 1.074 28 L CA 2.182 56.683 54.840 -0.564 0.000 0.763 28 L CB -0.607 41.200 42.059 -0.420 0.000 0.890 28 L HN 0.380 nan 8.230 nan 0.000 0.434 29 R N -0.093 120.313 120.500 -0.158 0.000 2.097 29 R HA -0.211 4.127 4.340 -0.004 0.000 0.236 29 R C 2.407 178.684 176.300 -0.039 0.000 1.135 29 R CA 1.849 57.899 56.100 -0.083 0.000 0.934 29 R CB -0.630 29.626 30.300 -0.073 0.000 0.846 29 R HN 0.402 nan 8.270 nan 0.000 0.431 30 A N -0.221 122.580 122.820 -0.032 0.000 1.892 30 A HA -0.162 4.156 4.320 -0.004 0.000 0.218 30 A C 2.379 180.005 177.584 0.070 0.000 1.188 30 A CA 2.037 54.081 52.037 0.012 0.000 0.631 30 A CB -1.581 17.426 19.000 0.012 0.000 0.822 30 A HN 0.595 nan 8.150 nan 0.000 0.447 31 G N -1.043 107.821 108.800 0.108 0.000 2.450 31 G HA2 -0.296 3.661 3.960 -0.004 0.000 0.220 31 G HA3 -0.296 3.661 3.960 -0.004 0.000 0.220 31 G C 1.609 176.642 174.900 0.223 0.000 1.130 31 G CA 1.236 46.502 45.100 0.277 0.000 0.760 31 G HN 0.698 nan 8.290 nan 0.000 0.557 32 Q N -0.030 119.846 119.800 0.128 0.000 2.020 32 Q HA -0.080 4.257 4.340 -0.004 0.000 0.202 32 Q C 2.549 178.601 176.000 0.087 0.000 0.982 32 Q CA 1.365 57.227 55.803 0.098 0.000 0.838 32 Q CB -0.270 28.495 28.738 0.044 0.000 0.899 32 Q HN 0.523 nan 8.270 nan 0.000 0.423 33 I N 0.727 121.339 120.570 0.070 0.000 2.113 33 I HA -0.364 3.803 4.170 -0.004 0.000 0.242 33 I C 2.322 178.509 176.117 0.117 0.000 1.064 33 I CA 1.453 62.796 61.300 0.072 0.000 1.320 33 I CB -0.378 37.652 38.000 0.049 0.000 1.028 33 I HN 0.322 nan 8.210 nan 0.000 0.406 34 I N -0.067 120.595 120.570 0.154 0.000 2.179 34 I HA -0.306 3.861 4.170 -0.004 0.000 0.242 34 I C 2.794 179.024 176.117 0.189 0.000 1.088 34 I CA 1.307 62.757 61.300 0.251 0.000 1.357 34 I CB -0.444 37.718 38.000 0.270 0.000 1.051 34 I HN 0.165 nan 8.210 nan 0.000 0.409 35 R N 1.167 121.753 120.500 0.144 0.000 2.113 35 R HA -0.248 4.089 4.340 -0.004 0.000 0.244 35 R C 2.265 178.595 176.300 0.051 0.000 1.142 35 R CA 1.905 58.058 56.100 0.089 0.000 0.953 35 R CB -0.110 30.249 30.300 0.098 0.000 0.860 35 R HN 0.244 nan 8.270 nan 0.000 0.438 36 K N -0.461 119.976 120.400 0.061 0.000 1.972 36 K HA -0.193 4.125 4.320 -0.004 0.000 0.227 36 K C 1.995 178.615 176.600 0.032 0.000 1.046 36 K CA 1.849 58.161 56.287 0.042 0.000 1.013 36 K CB -0.432 32.097 32.500 0.048 0.000 0.741 36 K HN 0.259 nan 8.250 nan 0.000 0.446 37 A N 1.189 124.055 122.820 0.076 0.000 2.042 37 A HA -0.196 4.122 4.320 -0.004 0.000 0.222 37 A C 2.003 179.563 177.584 -0.040 0.000 1.167 37 A CA 1.542 53.635 52.037 0.093 0.000 0.649 37 A CB -0.837 18.329 19.000 0.277 0.000 0.809 37 A HN 0.324 nan 8.150 nan 0.000 0.457 38 L N -0.821 120.307 121.223 -0.157 0.000 2.456 38 L HA -0.102 4.235 4.340 -0.004 0.000 0.224 38 L C 2.275 179.051 176.870 -0.157 0.000 1.148 38 L CA 1.401 56.055 54.840 -0.311 0.000 0.825 38 L CB -0.698 41.177 42.059 -0.306 0.000 0.937 38 L HN 0.375 nan 8.230 nan 0.000 0.450 39 T N -1.430 113.075 114.554 -0.081 0.000 2.985 39 T HA -0.055 4.292 4.350 -0.004 0.000 0.266 39 T C 0.952 175.627 174.700 -0.042 0.000 1.076 39 T CA 0.350 62.419 62.100 -0.051 0.000 1.135 39 T CB 0.047 68.900 68.868 -0.025 0.000 0.890 39 T HN 0.322 nan 8.240 nan 0.000 0.480 40 E N 0.942 121.120 120.200 -0.036 0.000 2.416 40 E HA 0.230 4.577 4.350 -0.004 0.000 0.254 40 E C 0.082 176.661 176.600 -0.035 0.000 1.241 40 E CA 0.115 56.501 56.400 -0.023 0.000 0.969 40 E CB 0.617 30.316 29.700 -0.003 0.000 0.999 40 E HN 0.315 nan 8.360 nan 0.000 0.481 56 E N 1.364 121.372 120.200 -0.319 0.000 2.147 56 E HA -0.202 4.145 4.350 -0.004 0.000 0.199 56 E C 1.488 177.964 176.600 -0.206 0.000 1.005 56 E CA 2.219 58.498 56.400 -0.202 0.000 0.810 56 E CB -0.437 29.241 29.700 -0.037 0.000 0.736 56 E HN 0.494 nan 8.360 nan 0.000 0.460 57 T N 1.346 115.771 114.554 -0.215 0.000 2.684 57 T HA -0.227 4.120 4.350 -0.004 0.000 0.267 57 T C 1.589 176.135 174.700 -0.257 0.000 1.036 57 T CA 1.429 63.416 62.100 -0.188 0.000 1.148 57 T CB -0.588 68.162 68.868 -0.196 0.000 0.863 57 T HN 0.334 nan 8.240 nan 0.000 0.436 58 D N 0.668 120.818 120.400 -0.417 0.000 2.133 58 D HA -0.200 4.437 4.640 -0.004 0.000 0.195 58 D C 1.843 178.029 176.300 -0.191 0.000 0.997 58 D CA 1.327 55.114 54.000 -0.355 0.000 0.840 58 D CB -0.123 40.416 40.800 -0.434 0.000 0.947 58 D HN 0.456 nan 8.370 nan 0.000 0.452 59 H N 0.376 119.372 119.070 -0.124 0.000 2.423 59 H HA -0.020 4.533 4.556 -0.005 0.000 0.297 59 H C 2.178 177.452 175.328 -0.090 0.000 1.075 59 H CA 0.150 56.137 56.048 -0.103 0.000 1.342 59 H CB -0.534 29.177 29.762 -0.084 0.000 1.395 59 H HN 0.223 nan 8.280 nan 0.000 0.530 60 L N 0.494 121.728 121.223 0.018 0.000 1.976 60 L HA -0.156 4.182 4.340 -0.004 0.000 0.209 60 L C 2.283 179.135 176.870 -0.031 0.000 1.071 60 L CA 1.359 56.194 54.840 -0.010 0.000 0.746 60 L CB -0.543 41.505 42.059 -0.017 0.000 0.890 60 L HN 0.081 nan 8.230 nan 0.000 0.432 61 V N 0.228 120.113 119.914 -0.048 0.000 2.343 61 V HA -0.291 3.826 4.120 -0.004 0.000 0.247 61 V C 2.569 178.628 176.094 -0.059 0.000 1.051 61 V CA 1.980 64.251 62.300 -0.048 0.000 1.036 61 V CB -0.532 31.262 31.823 -0.049 0.000 0.654 61 V HN 0.534 nan 8.190 nan 0.000 0.451 62 E N 0.164 120.325 120.200 -0.065 0.000 2.017 62 E HA -0.313 4.034 4.350 -0.004 0.000 0.193 62 E C 2.021 178.565 176.600 -0.093 0.000 0.997 62 E CA 1.869 58.221 56.400 -0.080 0.000 0.804 62 E CB -0.228 29.424 29.700 -0.079 0.000 0.757 62 E HN 0.617 nan 8.360 nan 0.000 0.448 63 D N 0.493 120.846 120.400 -0.079 0.000 2.157 63 D HA -0.227 4.411 4.640 -0.004 0.000 0.191 63 D C 2.119 178.362 176.300 -0.094 0.000 1.004 63 D CA 1.190 55.136 54.000 -0.091 0.000 0.854 63 D CB -0.331 40.431 40.800 -0.063 0.000 0.936 63 D HN 0.186 nan 8.370 nan 0.000 0.446 64 L N -0.092 121.088 121.223 -0.073 0.000 2.021 64 L HA -0.253 4.085 4.340 -0.004 0.000 0.215 64 L C 2.229 179.045 176.870 -0.090 0.000 1.074 64 L CA 1.427 56.225 54.840 -0.070 0.000 0.760 64 L CB -0.294 41.733 42.059 -0.054 0.000 0.889 64 L HN 0.216 nan 8.230 nan 0.000 0.433 65 I N -0.712 119.798 120.570 -0.101 0.000 2.185 65 I HA -0.288 3.879 4.170 -0.004 0.000 0.235 65 I C 2.306 178.321 176.117 -0.170 0.000 1.069 65 I CA 1.188 62.414 61.300 -0.123 0.000 1.354 65 I CB -0.243 37.699 38.000 -0.097 0.000 1.093 65 I HN 0.068 nan 8.210 nan 0.000 0.411 66 I N 0.779 121.221 120.570 -0.213 0.000 2.394 66 I HA -0.258 3.909 4.170 -0.004 0.000 0.251 66 I C 2.711 178.623 176.117 -0.342 0.000 1.136 66 I CA 1.531 62.596 61.300 -0.392 0.000 1.425 66 I CB -0.348 37.338 38.000 -0.524 0.000 1.079 66 I HN 0.319 nan 8.210 nan 0.000 0.425 67 S N 0.011 115.579 115.700 -0.220 0.000 2.402 67 S HA -0.238 4.229 4.470 -0.004 0.000 0.229 67 S C 1.936 176.466 174.600 -0.117 0.000 1.021 67 S CA 1.453 59.557 58.200 -0.160 0.000 0.974 67 S CB -0.316 62.813 63.200 -0.118 0.000 0.800 67 S HN 0.625 nan 8.310 nan 0.000 0.484 68 E N 1.060 121.195 120.200 -0.109 0.000 2.060 68 E HA 0.078 4.426 4.350 -0.004 0.000 0.189 68 E C 2.062 178.639 176.600 -0.039 0.000 0.974 68 E CA 0.567 56.922 56.400 -0.074 0.000 0.808 68 E CB -0.393 29.264 29.700 -0.072 0.000 0.768 68 E HN 0.550 nan 8.360 nan 0.000 0.453 69 L N 0.692 121.881 121.223 -0.056 0.000 2.129 69 L HA -0.199 4.139 4.340 -0.004 0.000 0.212 69 L C 2.849 179.863 176.870 0.240 0.000 1.087 69 L CA 1.183 56.059 54.840 0.060 0.000 0.757 69 L CB -0.419 41.533 42.059 -0.178 0.000 0.896 69 L HN 0.174 nan 8.230 nan 0.000 0.434 70 R N 0.034 120.586 120.500 0.086 0.000 2.062 70 R HA -0.186 4.152 4.340 -0.004 0.000 0.229 70 R C 2.211 178.546 176.300 0.058 0.000 1.128 70 R CA 1.565 57.732 56.100 0.113 0.000 0.960 70 R CB -0.255 30.022 30.300 -0.038 0.000 0.855 70 R HN 0.307 nan 8.270 nan 0.000 0.432 71 E N 1.037 121.230 120.200 -0.012 0.000 2.204 71 E HA -0.178 4.169 4.350 -0.004 0.000 0.195 71 E C 1.652 178.190 176.600 -0.103 0.000 0.990 71 E CA 1.473 57.846 56.400 -0.044 0.000 0.821 71 E CB 0.047 29.713 29.700 -0.058 0.000 0.750 71 E HN 0.228 nan 8.360 nan 0.000 0.477 72 R N -1.312 119.090 120.500 -0.163 0.000 2.175 72 R HA 0.165 4.502 4.340 -0.004 0.000 0.202 72 R C 0.019 175.837 176.300 -0.804 0.000 1.018 72 R CA 0.540 56.339 56.100 -0.503 0.000 1.029 72 R CB 0.294 30.222 30.300 -0.621 0.000 0.959 72 R HN 0.113 nan 8.270 nan 0.000 0.480 73 F N 0.648 120.581 119.950 -0.028 0.000 2.622 73 F HA 0.366 4.891 4.527 -0.004 0.000 0.338 73 F C -2.042 173.776 175.800 0.030 0.000 1.334 73 F CA -2.460 55.465 58.000 -0.125 0.000 1.179 73 F CB 1.587 40.265 39.000 -0.538 0.000 1.471 73 F HN -0.196 nan 8.300 nan 0.000 0.576 74 P HA -0.084 nan 4.420 nan 0.000 0.237 74 P C 1.550 179.007 177.300 0.262 0.000 1.178 74 P CA 0.964 64.189 63.100 0.208 0.000 0.766 74 P CB 0.406 32.177 31.700 0.117 0.000 0.876 75 S N -1.903 113.983 115.700 0.311 0.000 2.517 75 S HA 0.033 4.501 4.470 -0.004 0.000 0.214 75 S C 0.717 175.573 174.600 0.425 0.000 0.991 75 S CA -0.319 58.082 58.200 0.335 0.000 0.906 75 S CB -0.779 62.619 63.200 0.330 0.000 0.789 75 S HN 0.204 nan 8.310 nan 0.000 0.513 76 H N 1.191 120.420 119.070 0.265 0.000 2.615 76 H HA 0.365 4.919 4.556 -0.004 0.000 0.363 76 H C 0.334 175.638 175.328 -0.039 0.000 1.148 76 H CA -0.660 55.447 56.048 0.099 0.000 1.401 76 H CB 0.647 30.523 29.762 0.189 0.000 1.461 76 H HN 0.152 nan 8.280 nan 0.000 0.588 77 R N 1.076 121.530 120.500 -0.076 0.000 2.691 77 R HA 0.367 4.704 4.340 -0.004 0.000 0.259 77 R C -1.152 174.963 176.300 -0.310 0.000 1.048 77 R CA -0.696 55.369 56.100 -0.058 0.000 1.086 77 R CB 1.052 31.348 30.300 -0.006 0.000 1.166 77 R HN 0.389 nan 8.270 nan 0.000 0.526 78 F N 1.001 121.049 119.950 0.163 0.000 2.562 78 F HA 0.428 4.952 4.527 -0.005 0.000 0.319 78 F C -0.091 175.783 175.800 0.124 0.000 1.154 78 F CA -0.574 57.531 58.000 0.176 0.000 0.931 78 F CB 1.399 40.490 39.000 0.152 0.000 1.198 78 F HN 0.179 nan 8.300 nan 0.000 0.444 79 I N 3.930 124.666 120.570 0.278 0.000 2.347 79 I HA 0.665 4.833 4.170 -0.004 0.000 0.283 79 I C -0.085 176.189 176.117 0.262 0.000 1.058 79 I CA -0.260 61.200 61.300 0.267 0.000 1.202 79 I CB 0.527 38.674 38.000 0.245 0.000 1.386 79 I HN 0.646 nan 8.210 nan 0.000 0.475 80 A N 3.989 126.866 122.820 0.096 0.000 2.485 80 A HA 0.509 4.826 4.320 -0.004 0.000 0.292 80 A C 0.795 178.006 177.584 -0.622 0.000 1.147 80 A CA -0.522 51.364 52.037 -0.251 0.000 0.750 80 A CB 1.430 20.329 19.000 -0.168 0.000 1.331 80 A HN 0.632 nan 8.150 nan 0.000 0.419 81 E N 0.117 119.608 120.200 -1.182 0.000 2.171 81 E HA -0.129 4.218 4.350 -0.004 0.000 0.197 81 E C 0.429 176.789 176.600 -0.400 0.000 0.997 81 E CA 2.341 58.054 56.400 -1.144 0.000 0.810 81 E CB 0.060 29.225 29.700 -0.892 0.000 0.738 81 E HN 0.646 nan 8.360 nan 0.000 0.467 89 K N -0.673 119.791 120.400 0.106 0.000 2.103 89 K HA 0.102 4.419 4.320 -0.004 0.000 0.204 89 K C 0.935 177.630 176.600 0.159 0.000 1.052 89 K CA 1.906 58.303 56.287 0.182 0.000 0.945 89 K CB -0.815 31.861 32.500 0.294 0.000 0.722 89 K HN 0.906 nan 8.250 nan 0.000 0.443 90 c N 1.527 120.164 118.600 0.062 0.000 2.808 90 c HA 0.503 5.071 4.570 -0.004 0.000 0.261 90 c C -0.148 173.934 174.090 -0.013 0.000 1.574 90 c CA -1.102 55.233 56.329 0.010 0.000 1.611 90 c CB -0.789 41.666 42.510 -0.093 0.000 2.726 90 c HN 0.304 nan 8.230 nan 0.000 0.528 91 V N 2.797 122.714 119.914 0.006 0.000 2.353 91 V HA 0.207 4.324 4.120 -0.004 0.000 0.264 91 V C 0.068 176.141 176.094 -0.035 0.000 1.049 91 V CA -0.085 62.208 62.300 -0.012 0.000 0.896 91 V CB 0.849 32.675 31.823 0.005 0.000 1.025 91 V HN 0.403 nan 8.190 nan 0.000 0.475 92 L N 7.312 128.492 121.223 -0.071 0.000 2.313 92 L HA 0.457 4.795 4.340 -0.004 0.000 0.282 92 L C 0.859 177.648 176.870 -0.134 0.000 1.092 92 L CA 0.672 55.438 54.840 -0.124 0.000 0.831 92 L CB 1.104 43.064 42.059 -0.165 0.000 1.159 92 L HN 0.856 nan 8.230 nan 0.000 0.442 93 T N 0.588 115.059 114.554 -0.138 0.000 2.888 93 T HA 0.290 4.637 4.350 -0.004 0.000 0.283 93 T C 0.753 175.336 174.700 -0.194 0.000 1.013 93 T CA -0.240 61.807 62.100 -0.087 0.000 0.938 93 T CB 0.457 69.305 68.868 -0.033 0.000 1.298 93 T HN 0.547 nan 8.240 nan 0.000 0.580 94 H N -0.922 118.071 119.070 -0.128 0.000 2.517 94 H HA 0.483 5.036 4.556 -0.004 0.000 0.282 94 H C 0.588 175.813 175.328 -0.172 0.000 1.023 94 H CA -0.115 55.848 56.048 -0.143 0.000 1.169 94 H CB 0.027 29.734 29.762 -0.091 0.000 1.454 94 H HN 0.349 nan 8.280 nan 0.000 0.556 95 S N 1.012 116.639 115.700 -0.122 0.000 2.669 95 S HA 0.229 4.697 4.470 -0.004 0.000 0.270 95 S C -2.343 172.005 174.600 -0.421 0.000 1.225 95 S CA -1.314 56.777 58.200 -0.183 0.000 0.991 95 S CB 0.881 64.009 63.200 -0.120 0.000 0.987 95 S HN 0.076 nan 8.310 nan 0.000 0.552 96 P HA 0.206 nan 4.420 nan 0.000 0.269 96 P C -1.132 175.627 177.300 -0.903 0.000 1.263 96 P CA 0.120 62.616 63.100 -1.007 0.000 0.813 96 P CB -0.016 30.971 31.700 -1.188 0.000 0.868 97 T N 3.914 117.830 114.554 -1.063 0.000 2.809 97 T HA 0.269 4.616 4.350 -0.004 0.000 0.284 97 T C -0.803 173.482 174.700 -0.692 0.000 0.992 97 T CA -0.367 61.323 62.100 -0.684 0.000 0.957 97 T CB 0.444 69.033 68.868 -0.464 0.000 0.942 97 T HN 0.196 nan 8.240 nan 0.000 0.439 98 W N 3.956 125.059 121.300 -0.327 0.000 2.388 98 W HA 0.504 5.161 4.660 -0.005 0.000 0.308 98 W C 0.028 176.552 176.519 0.010 0.000 1.263 98 W CA -0.800 56.498 57.345 -0.079 0.000 1.286 98 W CB 0.216 29.649 29.460 -0.045 0.000 1.294 98 W HN 0.414 nan 8.180 nan 0.000 0.493 99 I N 5.951 126.655 120.570 0.222 0.000 2.321 99 I HA 0.441 4.609 4.170 -0.004 0.000 0.291 99 I C -0.118 176.165 176.117 0.278 0.000 0.998 99 I CA -0.726 60.707 61.300 0.221 0.000 1.227 99 I CB 0.601 38.666 38.000 0.110 0.000 1.368 99 I HN 0.240 nan 8.210 nan 0.000 0.466 100 I N 5.193 125.922 120.570 0.264 0.000 2.607 100 I HA 0.260 4.428 4.170 -0.004 0.000 0.290 100 I C -1.261 174.883 176.117 0.044 0.000 1.129 100 I CA -0.496 60.912 61.300 0.181 0.000 1.042 100 I CB 2.704 40.807 38.000 0.172 0.000 1.242 100 I HN 0.450 nan 8.210 nan 0.000 0.421 101 D N 7.900 128.327 120.400 0.045 0.000 2.453 101 D HA 0.376 5.014 4.640 -0.004 0.000 0.238 101 D C -2.043 174.230 176.300 -0.045 0.000 1.088 101 D CA -2.156 51.803 54.000 -0.069 0.000 0.854 101 D CB 2.485 43.319 40.800 0.055 0.000 1.076 101 D HN 0.071 nan 8.370 nan 0.000 0.533 102 P HA 0.007 nan 4.420 nan 0.000 0.213 102 P C 0.103 177.373 177.300 -0.051 0.000 1.170 102 P CA 0.998 64.055 63.100 -0.072 0.000 0.898 102 P CB 0.394 32.027 31.700 -0.112 0.000 0.787 103 I N -0.737 119.782 120.570 -0.086 0.000 2.410 103 I HA 0.278 4.446 4.170 -0.004 0.000 0.286 103 I C -0.439 175.665 176.117 -0.022 0.000 1.009 103 I CA -0.870 60.394 61.300 -0.061 0.000 1.111 103 I CB 1.661 39.561 38.000 -0.167 0.000 1.262 103 I HN -0.135 nan 8.210 nan 0.000 0.443 104 D N 4.418 124.834 120.400 0.028 0.000 2.175 104 D HA 0.570 5.208 4.640 -0.004 0.000 0.248 104 D C 0.587 176.929 176.300 0.069 0.000 1.047 104 D CA 0.359 54.391 54.000 0.053 0.000 0.883 104 D CB 1.519 42.349 40.800 0.051 0.000 1.180 104 D HN 0.810 nan 8.370 nan 0.000 0.438 105 G N 2.197 111.048 108.800 0.085 0.000 2.356 105 G HA2 -0.237 3.720 3.960 -0.004 0.000 0.233 105 G HA3 -0.237 3.720 3.960 -0.004 0.000 0.233 105 G C 0.992 175.982 174.900 0.150 0.000 1.105 105 G CA 0.244 45.408 45.100 0.108 0.000 0.861 105 G HN 0.558 nan 8.290 nan 0.000 0.493 106 T N -0.625 113.996 114.554 0.112 0.000 2.777 106 T HA -0.158 4.189 4.350 -0.004 0.000 0.266 106 T C 2.699 177.509 174.700 0.182 0.000 1.040 106 T CA 2.447 64.612 62.100 0.108 0.000 1.141 106 T CB -0.297 68.593 68.868 0.036 0.000 0.868 106 T HN 1.034 nan 8.240 nan 0.000 0.444 107 C N 1.889 121.279 119.300 0.151 0.000 2.436 107 C HA -0.118 4.339 4.460 -0.004 0.000 0.277 107 C C 2.589 177.761 174.990 0.304 0.000 1.241 107 C CA 1.214 60.356 59.018 0.206 0.000 1.721 107 C CB -1.567 26.222 27.740 0.082 0.000 2.043 107 C HN 0.537 nan 8.230 nan 0.000 0.472 108 N N 0.234 119.043 118.700 0.182 0.000 2.069 108 N HA -0.205 4.533 4.740 -0.004 0.000 0.196 108 N C 1.474 177.164 175.510 0.300 0.000 1.024 108 N CA 2.071 55.261 53.050 0.234 0.000 0.869 108 N CB -0.993 37.632 38.487 0.230 0.000 1.035 108 N HN 0.710 nan 8.380 nan 0.000 0.434 109 F N 1.378 121.411 119.950 0.139 0.000 2.065 109 F HA -0.230 4.294 4.527 -0.005 0.000 0.298 109 F C 2.156 178.010 175.800 0.089 0.000 1.112 109 F CA 1.623 59.682 58.000 0.099 0.000 1.212 109 F CB -0.314 38.717 39.000 0.052 0.000 0.975 109 F HN -0.011 nan 8.300 nan 0.000 0.476 110 V N -3.062 117.030 119.914 0.297 0.000 2.970 110 V HA -0.163 3.955 4.120 -0.004 0.000 0.260 110 V C 1.750 177.797 176.094 -0.079 0.000 1.100 110 V CA 1.874 64.236 62.300 0.103 0.000 1.122 110 V CB -1.032 30.821 31.823 0.051 0.000 0.721 110 V HN 0.462 nan 8.190 nan 0.000 0.483 111 H N 0.044 119.152 119.070 0.063 0.000 2.575 111 H HA 0.308 4.862 4.556 -0.004 0.000 0.267 111 H C 0.908 176.271 175.328 0.058 0.000 0.966 111 H CA 0.270 56.356 56.048 0.064 0.000 1.165 111 H CB 0.507 30.323 29.762 0.090 0.000 1.433 111 H HN 0.276 nan 8.280 nan 0.000 0.544 112 R N -0.990 119.573 120.500 0.106 0.000 3.963 112 R HA -0.172 4.166 4.340 -0.004 0.000 0.394 112 R C -0.465 175.891 176.300 0.093 0.000 1.131 112 R CA 0.102 56.214 56.100 0.021 0.000 1.059 112 R CB -3.105 27.186 30.300 -0.015 0.000 1.614 112 R HN 0.236 nan 8.270 nan 0.000 0.546 113 F N 3.433 123.414 119.950 0.052 0.000 2.557 113 F HA 0.143 4.668 4.527 -0.004 0.000 0.384 113 F C -0.838 174.991 175.800 0.049 0.000 1.057 113 F CA -1.486 56.542 58.000 0.047 0.000 1.169 113 F CB 0.837 39.864 39.000 0.044 0.000 1.070 113 F HN -0.082 nan 8.300 nan 0.000 0.554 114 P HA -0.002 nan 4.420 nan 0.000 0.255 114 P C -0.166 177.252 177.300 0.197 0.000 1.357 114 P CA 0.271 63.391 63.100 0.034 0.000 0.839 114 P CB -0.094 31.568 31.700 -0.065 0.000 1.356 115 T N 0.800 115.504 114.554 0.249 0.000 3.766 115 T HA 0.278 4.625 4.350 -0.004 0.000 0.327 115 T C 0.163 174.891 174.700 0.047 0.000 1.595 115 T CA -0.042 62.154 62.100 0.161 0.000 1.204 115 T CB -0.298 68.746 68.868 0.293 0.000 1.245 115 T HN -0.166 nan 8.240 nan 0.000 0.875 116 V N 1.596 121.508 119.914 -0.002 0.000 2.555 116 V HA 0.919 5.037 4.120 -0.004 0.000 0.302 116 V C -0.028 176.036 176.094 -0.050 0.000 1.038 116 V CA -1.034 61.294 62.300 0.045 0.000 0.887 116 V CB 1.672 33.616 31.823 0.201 0.000 0.991 116 V HN 0.697 nan 8.190 nan 0.000 0.434 117 A N 3.471 126.277 122.820 -0.023 0.000 2.515 117 A HA 0.908 5.226 4.320 -0.004 0.000 0.296 117 A C -1.217 176.402 177.584 0.058 0.000 1.094 117 A CA -0.634 51.391 52.037 -0.020 0.000 0.718 117 A CB 2.125 21.061 19.000 -0.106 0.000 1.307 117 A HN 0.645 nan 8.150 nan 0.000 0.408 118 V N 1.278 121.260 119.914 0.114 0.000 2.370 118 V HA 0.568 4.685 4.120 -0.004 0.000 0.283 118 V C 0.328 176.494 176.094 0.119 0.000 1.023 118 V CA -0.305 62.066 62.300 0.118 0.000 0.857 118 V CB 1.319 33.233 31.823 0.152 0.000 0.985 118 V HN 0.824 nan 8.190 nan 0.000 0.443 119 S N 5.942 121.702 115.700 0.100 0.000 2.456 119 S HA 0.745 5.213 4.470 -0.004 0.000 0.316 119 S C -0.666 174.025 174.600 0.151 0.000 1.089 119 S CA -0.463 57.810 58.200 0.121 0.000 1.101 119 S CB 0.378 63.648 63.200 0.115 0.000 0.995 119 S HN 0.571 nan 8.310 nan 0.000 0.468 120 I N 4.026 124.711 120.570 0.191 0.000 2.468 120 I HA 0.454 4.621 4.170 -0.004 0.000 0.285 120 I C 0.497 176.807 176.117 0.322 0.000 1.039 120 I CA -0.659 60.798 61.300 0.262 0.000 1.074 120 I CB 1.904 40.059 38.000 0.257 0.000 1.228 120 I HN 0.691 nan 8.210 nan 0.000 0.436 121 G N 4.952 113.923 108.800 0.284 0.000 2.489 121 G HA2 0.733 4.690 3.960 -0.004 0.000 0.327 121 G HA3 0.733 4.690 3.960 -0.004 0.000 0.327 121 G C -1.797 173.114 174.900 0.019 0.000 1.189 121 G CA -0.495 44.697 45.100 0.153 0.000 0.962 121 G HN 0.433 nan 8.290 nan 0.000 0.486 122 F N 0.615 120.202 119.950 -0.605 0.000 2.573 122 F HA 0.625 5.151 4.527 -0.003 0.000 0.316 122 F C -0.196 175.060 175.800 -0.906 0.000 1.148 122 F CA -0.836 56.491 58.000 -1.122 0.000 0.940 122 F CB 2.088 39.738 39.000 -2.250 0.000 1.214 122 F HN 0.707 nan 8.300 nan 0.000 0.448 123 A N 5.464 127.426 122.820 -1.430 0.000 2.330 123 A HA 0.823 5.141 4.320 -0.004 0.000 0.313 123 A C -1.730 175.062 177.584 -1.320 0.000 1.124 123 A CA -0.600 50.797 52.037 -1.067 0.000 0.774 123 A CB 1.275 19.867 19.000 -0.680 0.000 1.198 123 A HN 0.707 nan 8.150 nan 0.000 0.465 124 V N 0.933 120.267 119.914 -0.967 0.000 2.789 124 V HA 0.683 4.800 4.120 -0.004 0.000 0.311 124 V C 0.260 176.088 176.094 -0.444 0.000 1.073 124 V CA -1.288 60.534 62.300 -0.796 0.000 0.921 124 V CB 1.509 32.826 31.823 -0.842 0.000 1.009 124 V HN 0.902 nan 8.190 nan 0.000 0.426 125 R N 1.880 122.192 120.500 -0.314 0.000 3.516 125 R HA -0.239 4.099 4.340 -0.004 0.000 0.271 125 R C 0.804 176.865 176.300 -0.399 0.000 1.098 125 R CA 1.200 57.185 56.100 -0.192 0.000 0.732 125 R CB -2.294 27.967 30.300 -0.064 0.000 1.152 125 R HN 1.249 nan 8.270 nan 0.000 0.455 126 Q N -1.902 117.582 119.800 -0.527 0.000 2.424 126 Q HA -0.247 4.090 4.340 -0.004 0.000 0.234 126 Q C -0.804 174.973 176.000 -0.373 0.000 0.748 126 Q CA 2.116 57.593 55.803 -0.543 0.000 1.286 126 Q CB -0.323 27.927 28.738 -0.813 0.000 1.494 126 Q HN 0.600 nan 8.270 nan 0.000 0.683 127 E N -0.127 119.864 120.200 -0.349 0.000 2.212 127 E HA 0.467 4.814 4.350 -0.004 0.000 0.268 127 E C -0.874 175.533 176.600 -0.322 0.000 0.902 127 E CA -0.591 55.647 56.400 -0.271 0.000 0.779 127 E CB 1.090 30.671 29.700 -0.197 0.000 1.172 127 E HN 0.245 nan 8.360 nan 0.000 0.409 128 L N 3.954 125.026 121.223 -0.251 0.000 2.485 128 L HA 0.088 4.425 4.340 -0.004 0.000 0.279 128 L C 1.142 177.877 176.870 -0.226 0.000 1.124 128 L CA -0.154 54.532 54.840 -0.257 0.000 0.888 128 L CB 0.261 42.222 42.059 -0.164 0.000 1.217 128 L HN 0.638 nan 8.230 nan 0.000 0.464 129 E N 3.928 123.920 120.200 -0.347 0.000 2.004 129 E HA -0.002 4.345 4.350 -0.004 0.000 0.193 129 E C -0.042 176.556 176.600 -0.002 0.000 0.985 129 E CA 1.308 57.573 56.400 -0.225 0.000 0.832 129 E CB 0.175 29.641 29.700 -0.390 0.000 0.787 129 E HN 0.355 nan 8.360 nan 0.000 0.466 130 F N -2.097 117.914 119.950 0.102 0.000 2.618 130 F HA 0.833 5.358 4.527 -0.003 0.000 0.332 130 F C 0.163 176.076 175.800 0.189 0.000 1.061 130 F CA -1.247 56.865 58.000 0.187 0.000 0.974 130 F CB 1.371 40.577 39.000 0.343 0.000 1.310 130 F HN -0.004 nan 8.300 nan 0.000 0.491 131 G N 0.349 109.464 108.800 0.526 0.000 2.687 131 G HA2 0.595 4.553 3.960 -0.004 0.000 0.301 131 G HA3 0.595 4.553 3.960 -0.004 0.000 0.301 131 G C -2.327 172.807 174.900 0.390 0.000 1.416 131 G CA -0.967 44.357 45.100 0.374 0.000 1.005 131 G HN 0.684 nan 8.290 nan 0.000 0.509 132 V N 3.294 123.403 119.914 0.325 0.000 2.483 132 V HA 0.537 4.654 4.120 -0.004 0.000 0.297 132 V C -0.483 175.736 176.094 0.208 0.000 1.027 132 V CA -0.528 61.916 62.300 0.239 0.000 0.855 132 V CB 1.453 33.356 31.823 0.134 0.000 0.995 132 V HN 0.675 nan 8.190 nan 0.000 0.424 133 I N 5.239 125.946 120.570 0.227 0.000 2.468 133 I HA 0.388 4.556 4.170 -0.004 0.000 0.285 133 I C -1.557 174.740 176.117 0.300 0.000 1.039 133 I CA -0.659 60.753 61.300 0.188 0.000 1.074 133 I CB 2.037 40.065 38.000 0.047 0.000 1.228 133 I HN 0.609 nan 8.210 nan 0.000 0.436 134 Y N 6.381 126.759 120.300 0.130 0.000 2.402 134 Y HA 0.353 4.901 4.550 -0.003 0.000 0.332 134 Y C 0.053 176.065 175.900 0.186 0.000 0.960 134 Y CA -0.751 57.452 58.100 0.170 0.000 1.228 134 Y CB 0.362 38.891 38.460 0.114 0.000 1.120 134 Y HN 0.476 nan 8.280 nan 0.000 0.491 135 H N 6.190 125.111 119.070 -0.247 0.000 3.145 135 H HA 0.062 4.615 4.556 -0.005 0.000 0.263 135 H C 0.651 175.630 175.328 -0.581 0.000 1.057 135 H CA 0.038 55.919 56.048 -0.280 0.000 1.477 135 H CB 0.192 29.886 29.762 -0.114 0.000 1.529 135 H HN 1.005 nan 8.280 nan 0.000 0.508 136 C N 2.694 121.990 119.300 -0.007 0.000 2.418 136 C HA -0.168 4.290 4.460 -0.004 0.000 0.280 136 C C 2.790 177.761 174.990 -0.033 0.000 1.223 136 C CA 1.364 60.361 59.018 -0.036 0.000 1.736 136 C CB -0.907 26.934 27.740 0.169 0.000 2.056 136 C HN 0.852 nan 8.230 nan 0.000 0.459 137 T N -0.070 114.530 114.554 0.076 0.000 2.759 137 T HA -0.132 4.215 4.350 -0.004 0.000 0.269 137 T C 1.391 175.977 174.700 -0.191 0.000 1.042 137 T CA 1.452 63.530 62.100 -0.037 0.000 1.140 137 T CB -0.273 68.600 68.868 0.009 0.000 0.864 137 T HN 0.507 nan 8.240 nan 0.000 0.455 138 E N 0.547 120.487 120.200 -0.433 0.000 2.501 138 E HA 0.112 4.459 4.350 -0.004 0.000 0.200 138 E C -0.057 176.372 176.600 -0.284 0.000 1.016 138 E CA 0.002 56.150 56.400 -0.419 0.000 0.921 138 E CB 0.246 29.550 29.700 -0.659 0.000 1.034 138 E HN 0.607 nan 8.360 nan 0.000 0.468 139 E N 1.105 121.134 120.200 -0.284 0.000 2.228 139 E HA -0.249 4.098 4.350 -0.004 0.000 0.213 139 E C -0.119 176.409 176.600 -0.120 0.000 1.282 139 E CA 0.477 56.767 56.400 -0.183 0.000 0.707 139 E CB -1.129 28.594 29.700 0.038 0.000 1.150 139 E HN 0.110 nan 8.360 nan 0.000 0.362 140 R N 1.196 121.555 120.500 -0.236 0.000 2.310 140 R HA 0.356 4.694 4.340 -0.004 0.000 0.324 140 R C -0.290 176.114 176.300 0.174 0.000 0.955 140 R CA -0.639 55.455 56.100 -0.010 0.000 0.830 140 R CB 1.015 31.388 30.300 0.121 0.000 1.154 140 R HN 0.135 nan 8.270 nan 0.000 0.458 141 L N 6.211 127.577 121.223 0.237 0.000 2.321 141 L HA 0.346 4.683 4.340 -0.004 0.000 0.272 141 L C -1.133 175.865 176.870 0.214 0.000 1.050 141 L CA -0.497 54.567 54.840 0.374 0.000 0.893 141 L CB 0.243 42.487 42.059 0.308 0.000 1.272 141 L HN 0.651 nan 8.230 nan 0.000 0.435 142 Y N 2.721 123.124 120.300 0.172 0.000 2.359 142 Y HA 0.277 4.825 4.550 -0.004 0.000 0.334 142 Y C 1.189 177.204 175.900 0.191 0.000 1.058 142 Y CA -0.194 57.999 58.100 0.155 0.000 1.244 142 Y CB 1.221 39.740 38.460 0.099 0.000 1.187 142 Y HN 0.547 nan 8.280 nan 0.000 0.510 143 T N 0.167 114.940 114.554 0.365 0.000 2.906 143 T HA 0.878 5.225 4.350 -0.004 0.000 0.295 143 T C -0.315 174.612 174.700 0.378 0.000 1.061 143 T CA -0.893 61.445 62.100 0.397 0.000 1.000 143 T CB 1.963 71.124 68.868 0.488 0.000 1.103 143 T HN 0.838 nan 8.240 nan 0.000 0.486 144 G N 1.204 110.238 108.800 0.390 0.000 2.701 144 G HA2 0.666 4.623 3.960 -0.004 0.000 0.300 144 G HA3 0.666 4.623 3.960 -0.004 0.000 0.300 144 G C -1.362 173.732 174.900 0.322 0.000 1.410 144 G CA -1.119 44.157 45.100 0.292 0.000 1.014 144 G HN 0.810 nan 8.290 nan 0.000 0.509 145 R N 1.397 122.008 120.500 0.186 0.000 2.502 145 R HA 0.320 4.657 4.340 -0.004 0.000 0.300 145 R C -0.024 176.339 176.300 0.105 0.000 0.984 145 R CA -1.055 55.129 56.100 0.139 0.000 0.882 145 R CB 2.620 32.873 30.300 -0.079 0.000 1.180 145 R HN 0.667 nan 8.270 nan 0.000 0.444 146 R N 1.812 122.381 120.500 0.114 0.000 2.723 146 R HA -0.035 4.302 4.340 -0.004 0.000 0.358 146 R C 0.397 176.730 176.300 0.055 0.000 0.966 146 R CA 1.669 57.807 56.100 0.064 0.000 1.022 146 R CB -0.532 29.791 30.300 0.040 0.000 0.945 146 R HN 1.002 nan 8.270 nan 0.000 0.420 147 G N 3.990 112.815 108.800 0.041 0.000 2.192 147 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.193 147 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.193 147 G C 0.458 175.379 174.900 0.035 0.000 0.999 147 G CA 0.066 45.186 45.100 0.033 0.000 0.659 147 G HN 0.641 nan 8.290 nan 0.000 0.503 148 R N 0.281 120.808 120.500 0.045 0.000 2.596 148 R HA 0.516 4.853 4.340 -0.004 0.000 0.369 148 R C 1.076 177.443 176.300 0.113 0.000 1.042 148 R CA 0.270 56.409 56.100 0.066 0.000 1.120 148 R CB 1.001 31.324 30.300 0.038 0.000 1.353 148 R HN 1.490 nan 8.270 nan 0.000 0.564 149 G N 1.063 109.882 108.800 0.032 0.000 2.781 149 G HA2 -0.036 3.921 3.960 -0.004 0.000 0.683 149 G HA3 -0.036 3.921 3.960 -0.004 0.000 0.683 149 G C -0.819 173.994 174.900 -0.146 0.000 1.390 149 G CA -0.513 44.525 45.100 -0.102 0.000 0.850 149 G HN 0.357 nan 8.290 nan 0.000 0.557 150 A N -0.150 122.447 122.820 -0.371 0.000 2.355 150 A HA 0.972 5.290 4.320 -0.004 0.000 0.324 150 A C -0.775 176.469 177.584 -0.568 0.000 1.117 150 A CA -0.471 51.425 52.037 -0.235 0.000 0.785 150 A CB 1.092 20.048 19.000 -0.073 0.000 1.254 150 A HN 1.409 nan 8.150 nan 0.000 0.453 151 F N 0.009 120.006 119.950 0.079 0.000 2.588 151 F HA 0.527 5.052 4.527 -0.003 0.000 0.310 151 F C -0.110 175.669 175.800 -0.035 0.000 1.082 151 F CA -0.559 57.459 58.000 0.030 0.000 0.929 151 F CB 2.205 41.231 39.000 0.043 0.000 1.254 151 F HN 0.624 nan 8.300 nan 0.000 0.455 152 C N 4.381 123.704 119.300 0.038 0.000 2.291 152 C HA 0.453 4.910 4.460 -0.004 0.000 0.322 152 C C -0.160 174.785 174.990 -0.076 0.000 1.205 152 C CA -0.766 58.118 59.018 -0.224 0.000 1.495 152 C CB -1.241 26.170 27.740 -0.548 0.000 2.127 152 C HN 0.835 nan 8.230 nan 0.000 0.452 153 N N 4.090 122.772 118.700 -0.029 0.000 2.669 153 N HA -0.193 4.544 4.740 -0.004 0.000 0.266 153 N C 1.124 176.647 175.510 0.021 0.000 1.024 153 N CA 1.835 54.890 53.050 0.007 0.000 0.766 153 N CB -0.893 37.588 38.487 -0.010 0.000 0.898 153 N HN 1.590 nan 8.380 nan 0.000 0.548 154 G N -0.197 108.625 108.800 0.037 0.000 2.396 154 G HA2 -0.393 3.565 3.960 -0.004 0.000 0.242 154 G HA3 -0.393 3.565 3.960 -0.004 0.000 0.242 154 G C 0.012 175.003 174.900 0.151 0.000 1.069 154 G CA 0.738 45.842 45.100 0.007 0.000 0.633 154 G HN 0.740 nan 8.290 nan 0.000 0.517 155 Q N 1.111 121.001 119.800 0.150 0.000 2.296 155 Q HA 0.510 4.847 4.340 -0.004 0.000 0.263 155 Q C 0.558 176.698 176.000 0.235 0.000 1.026 155 Q CA -0.560 55.337 55.803 0.156 0.000 0.912 155 Q CB 0.456 29.226 28.738 0.053 0.000 1.198 155 Q HN 0.453 nan 8.270 nan 0.000 0.407 156 R N 3.797 124.448 120.500 0.252 0.000 2.585 156 R HA 0.141 4.479 4.340 -0.004 0.000 0.275 156 R C -0.872 175.345 176.300 -0.139 0.000 1.018 156 R CA 0.257 56.277 56.100 -0.133 0.000 1.072 156 R CB 0.269 30.475 30.300 -0.156 0.000 0.953 156 R HN 0.685 nan 8.270 nan 0.000 0.419 157 L N 4.926 126.015 121.223 -0.224 0.000 2.360 157 L HA 0.586 4.924 4.340 -0.004 0.000 0.271 157 L C 0.160 176.976 176.870 -0.090 0.000 1.057 157 L CA -0.798 53.983 54.840 -0.098 0.000 0.803 157 L CB 1.536 43.569 42.059 -0.042 0.000 1.207 157 L HN 0.646 nan 8.230 nan 0.000 0.445 158 R N 0.391 120.872 120.500 -0.032 0.000 2.548 158 R HA 0.414 4.751 4.340 -0.004 0.000 0.280 158 R C -0.597 175.709 176.300 0.011 0.000 1.061 158 R CA -0.691 55.397 56.100 -0.020 0.000 0.915 158 R CB 2.179 32.467 30.300 -0.020 0.000 1.210 158 R HN 0.481 nan 8.270 nan 0.000 0.442 159 V N 0.371 120.294 119.914 0.014 0.000 3.923 159 V HA 0.003 4.121 4.120 -0.004 0.000 0.292 159 V C 1.355 177.468 176.094 0.032 0.000 1.070 159 V CA 0.956 63.274 62.300 0.031 0.000 1.103 159 V CB 1.142 32.983 31.823 0.028 0.000 1.175 159 V HN 1.002 nan 8.190 nan 0.000 0.471 160 S N -0.218 115.506 115.700 0.039 0.000 2.470 160 S HA 0.182 4.650 4.470 -0.004 0.000 0.225 160 S C 1.682 176.300 174.600 0.031 0.000 1.006 160 S CA 0.909 59.131 58.200 0.037 0.000 0.934 160 S CB -0.913 62.313 63.200 0.044 0.000 0.778 160 S HN 2.820 nan 8.310 nan 0.000 0.517 161 G N 1.270 110.086 108.800 0.028 0.000 2.356 161 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.296 161 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.296 161 G C -0.137 174.779 174.900 0.027 0.000 1.022 161 G CA 0.648 45.762 45.100 0.024 0.000 0.961 161 G HN 0.726 nan 8.290 nan 0.000 0.510 162 E N -0.689 119.531 120.200 0.033 0.000 2.312 162 E HA 0.736 5.083 4.350 -0.004 0.000 0.259 162 E C 1.481 178.099 176.600 0.031 0.000 1.122 162 E CA 0.202 56.623 56.400 0.036 0.000 0.922 162 E CB 0.680 30.407 29.700 0.046 0.000 1.109 162 E HN 0.500 nan 8.360 nan 0.000 0.442 163 T N -1.707 112.865 114.554 0.030 0.000 3.328 163 T HA 0.163 4.510 4.350 -0.004 0.000 0.297 163 T C -0.557 174.154 174.700 0.019 0.000 0.882 163 T CA -0.251 61.862 62.100 0.022 0.000 0.906 163 T CB -0.115 68.762 68.868 0.016 0.000 1.210 163 T HN 0.320 nan 8.240 nan 0.000 0.631 164 D N 1.417 121.833 120.400 0.026 0.000 2.454 164 D HA 0.431 5.068 4.640 -0.004 0.000 0.247 164 D C 1.167 177.484 176.300 0.028 0.000 1.129 164 D CA -0.794 53.218 54.000 0.021 0.000 0.877 164 D CB 1.132 41.942 40.800 0.018 0.000 1.082 164 D HN -0.075 nan 8.370 nan 0.000 0.537 165 L N 3.326 124.560 121.223 0.018 0.000 2.151 165 L HA -0.165 4.172 4.340 -0.004 0.000 0.215 165 L C 1.606 178.494 176.870 0.029 0.000 1.084 165 L CA 2.137 56.989 54.840 0.021 0.000 0.764 165 L CB -0.937 41.121 42.059 -0.001 0.000 0.891 165 L HN 0.541 nan 8.230 nan 0.000 0.435 166 S N -2.138 113.571 115.700 0.014 0.000 2.803 166 S HA 0.107 4.574 4.470 -0.004 0.000 0.228 166 S C 0.902 175.496 174.600 -0.009 0.000 0.953 166 S CA -0.042 58.157 58.200 -0.003 0.000 0.983 166 S CB -0.322 62.864 63.200 -0.024 0.000 0.784 166 S HN 0.582 nan 8.310 nan 0.000 0.498 167 K N 0.386 120.825 120.400 0.065 0.000 2.625 167 K HA 0.353 4.671 4.320 -0.004 0.000 0.190 167 K C -0.466 176.262 176.600 0.213 0.000 1.174 167 K CA -0.055 56.330 56.287 0.164 0.000 1.103 167 K CB 1.285 33.850 32.500 0.109 0.000 0.900 167 K HN 0.298 nan 8.250 nan 0.000 0.540 168 A N 1.345 124.259 122.820 0.158 0.000 2.271 168 A HA 0.457 4.775 4.320 -0.004 0.000 0.317 168 A C -0.671 176.972 177.584 0.098 0.000 1.245 168 A CA -0.566 51.536 52.037 0.108 0.000 0.857 168 A CB 0.453 19.501 19.000 0.081 0.000 1.175 168 A HN 0.232 nan 8.150 nan 0.000 0.512 169 L N 4.116 125.367 121.223 0.046 0.000 2.515 169 L HA 0.250 4.587 4.340 -0.004 0.000 0.281 169 L C -0.262 176.643 176.870 0.058 0.000 1.131 169 L CA 0.651 55.504 54.840 0.021 0.000 0.905 169 L CB 0.274 42.315 42.059 -0.029 0.000 1.246 169 L HN 0.440 nan 8.230 nan 0.000 0.463 170 V N 6.377 126.335 119.914 0.074 0.000 2.407 170 V HA 0.396 4.513 4.120 -0.004 0.000 0.278 170 V C 0.102 176.239 176.094 0.071 0.000 1.037 170 V CA -0.690 61.671 62.300 0.102 0.000 0.900 170 V CB 1.398 33.304 31.823 0.137 0.000 0.983 170 V HN 0.423 nan 8.190 nan 0.000 0.459 171 L N 4.123 125.387 121.223 0.067 0.000 2.333 171 L HA 0.927 5.265 4.340 -0.004 0.000 0.269 171 L C 0.091 176.782 176.870 -0.298 0.000 1.010 171 L CA 0.358 55.220 54.840 0.038 0.000 0.818 171 L CB 2.145 44.340 42.059 0.227 0.000 1.306 171 L HN 0.894 nan 8.230 nan 0.000 0.430 172 T N -0.239 114.126 114.554 -0.315 0.000 2.686 172 T HA 0.580 4.927 4.350 -0.004 0.000 0.308 172 T C -1.768 172.829 174.700 -0.171 0.000 1.667 172 T CA -0.543 61.141 62.100 -0.693 0.000 0.987 172 T CB 1.194 69.421 68.868 -1.068 0.000 1.652 172 T HN 0.504 nan 8.240 nan 0.000 0.496 173 E N 0.021 120.147 120.200 -0.123 0.000 2.445 173 E HA 0.511 4.858 4.350 -0.004 0.000 0.273 173 E C 0.804 177.427 176.600 0.037 0.000 0.961 173 E CA -0.439 55.975 56.400 0.024 0.000 0.807 173 E CB 1.548 31.291 29.700 0.071 0.000 1.362 173 E HN 0.682 nan 8.360 nan 0.000 0.453 174 I N -1.605 118.894 120.570 -0.118 0.000 2.681 174 I HA 0.522 4.690 4.170 -0.004 0.000 0.247 174 I C 1.121 177.181 176.117 -0.094 0.000 1.091 174 I CA 0.822 61.979 61.300 -0.238 0.000 1.442 174 I CB -0.377 37.362 38.000 -0.436 0.000 1.219 174 I HN 0.644 nan 8.210 nan 0.000 0.451 175 G N 1.083 109.837 108.800 -0.076 0.000 2.610 175 G HA2 -0.082 3.875 3.960 -0.004 0.000 0.304 175 G HA3 -0.082 3.875 3.960 -0.004 0.000 0.304 175 G C -2.179 172.699 174.900 -0.036 0.000 1.309 175 G CA -0.408 44.665 45.100 -0.046 0.000 0.906 175 G HN 0.366 nan 8.290 nan 0.000 0.521 176 P HA -0.034 nan 4.420 nan 0.000 0.212 176 P C 0.516 177.814 177.300 -0.003 0.000 1.027 176 P CA 1.041 64.154 63.100 0.021 0.000 0.913 176 P CB -0.350 31.382 31.700 0.053 0.000 0.573 177 K N 0.791 121.194 120.400 0.005 0.000 2.513 177 K HA -0.054 4.263 4.320 -0.004 0.000 0.275 177 K C 0.548 177.136 176.600 -0.020 0.000 1.025 177 K CA 0.773 57.060 56.287 0.000 0.000 1.125 177 K CB -0.155 32.349 32.500 0.008 0.000 0.843 177 K HN 0.214 nan 8.250 nan 0.000 0.486 178 R N 3.027 123.513 120.500 -0.024 0.000 2.332 178 R HA 0.085 4.422 4.340 -0.004 0.000 0.306 178 R C -1.225 175.061 176.300 -0.024 0.000 1.117 178 R CA -0.419 55.657 56.100 -0.040 0.000 1.108 178 R CB 0.456 30.723 30.300 -0.055 0.000 1.126 178 R HN 0.801 nan 8.270 nan 0.000 0.548 179 D N 2.066 122.456 120.400 -0.017 0.000 2.990 179 D HA 0.254 4.892 4.640 -0.004 0.000 0.227 179 D C -2.192 174.104 176.300 -0.005 0.000 1.249 179 D CA -1.881 52.114 54.000 -0.008 0.000 0.891 179 D CB 2.425 43.224 40.800 -0.003 0.000 1.647 179 D HN -0.038 nan 8.370 nan 0.000 0.530 180 P HA -0.284 nan 4.420 nan 0.000 0.221 180 P C 0.883 178.180 177.300 -0.004 0.000 1.153 180 P CA 2.489 65.588 63.100 -0.001 0.000 0.858 180 P CB 0.185 31.884 31.700 -0.003 0.000 0.783 181 A N -0.864 121.951 122.820 -0.009 0.000 1.835 181 A HA -0.120 4.197 4.320 -0.004 0.000 0.213 181 A C 2.301 179.873 177.584 -0.021 0.000 1.210 181 A CA 2.407 54.432 52.037 -0.019 0.000 0.605 181 A CB -1.849 17.138 19.000 -0.020 0.000 0.860 181 A HN 0.308 nan 8.150 nan 0.000 0.447 182 T N -1.107 113.441 114.554 -0.010 0.000 2.714 182 T HA -0.242 4.106 4.350 -0.004 0.000 0.268 182 T C 1.725 176.438 174.700 0.022 0.000 1.036 182 T CA 1.872 63.973 62.100 0.002 0.000 1.148 182 T CB -0.533 68.335 68.868 0.000 0.000 0.856 182 T HN 0.135 nan 8.240 nan 0.000 0.462 183 L N 0.672 121.905 121.223 0.016 0.000 2.034 183 L HA 0.238 4.576 4.340 -0.004 0.000 0.203 183 L C 2.600 179.518 176.870 0.079 0.000 1.074 183 L CA 1.576 56.439 54.840 0.038 0.000 0.748 183 L CB -0.475 41.591 42.059 0.012 0.000 0.905 183 L HN 0.094 nan 8.230 nan 0.000 0.439 184 K N -0.350 120.070 120.400 0.034 0.000 2.442 184 K HA -0.072 4.246 4.320 -0.004 0.000 0.198 184 K C 1.865 178.464 176.600 -0.002 0.000 1.042 184 K CA 1.047 57.348 56.287 0.023 0.000 0.958 184 K CB -0.474 32.025 32.500 -0.002 0.000 0.766 184 K HN 0.291 nan 8.250 nan 0.000 0.474 185 L N -0.443 120.770 121.223 -0.016 0.000 2.005 185 L HA -0.139 4.198 4.340 -0.004 0.000 0.207 185 L C 2.003 178.858 176.870 -0.025 0.000 1.072 185 L CA 1.564 56.348 54.840 -0.093 0.000 0.744 185 L CB -0.411 41.547 42.059 -0.168 0.000 0.895 185 L HN 0.230 nan 8.230 nan 0.000 0.433 186 F N 0.572 120.487 119.950 -0.060 0.000 2.025 186 F HA -0.329 4.195 4.527 -0.004 0.000 0.297 186 F C 2.285 178.092 175.800 0.011 0.000 1.132 186 F CA 1.902 59.901 58.000 -0.002 0.000 1.191 186 F CB -0.358 38.636 39.000 -0.010 0.000 0.963 186 F HN -0.061 nan 8.300 nan 0.000 0.481 187 L N -0.208 121.092 121.223 0.127 0.000 1.971 187 L HA -0.329 4.009 4.340 -0.004 0.000 0.215 187 L C 2.816 179.633 176.870 -0.089 0.000 1.072 187 L CA 1.901 56.745 54.840 0.007 0.000 0.758 187 L CB -1.217 40.894 42.059 0.088 0.000 0.889 187 L HN 0.345 nan 8.230 nan 0.000 0.433 188 S N -0.003 115.663 115.700 -0.056 0.000 2.414 188 S HA -0.268 4.199 4.470 -0.004 0.000 0.225 188 S C 1.933 176.469 174.600 -0.107 0.000 1.041 188 S CA 2.050 60.207 58.200 -0.072 0.000 1.114 188 S CB -0.387 62.769 63.200 -0.073 0.000 1.064 188 S HN 0.441 nan 8.310 nan 0.000 0.420 189 N N 0.748 119.368 118.700 -0.133 0.000 2.258 189 N HA -0.071 4.667 4.740 -0.004 0.000 0.187 189 N C 1.705 177.114 175.510 -0.169 0.000 1.012 189 N CA 1.023 53.982 53.050 -0.151 0.000 0.870 189 N CB -0.442 37.988 38.487 -0.095 0.000 0.977 189 N HN 0.472 nan 8.380 nan 0.000 0.434 190 M N 0.620 120.083 119.600 -0.229 0.000 2.213 190 M HA -0.184 4.294 4.480 -0.004 0.000 0.263 190 M C 1.934 178.151 176.300 -0.138 0.000 1.062 190 M CA 1.352 56.491 55.300 -0.268 0.000 1.105 190 M CB -0.272 32.007 32.600 -0.534 0.000 1.385 190 M HN 0.222 nan 8.290 nan 0.000 0.417 191 E N -0.305 119.833 120.200 -0.103 0.000 2.112 191 E HA -0.143 4.204 4.350 -0.004 0.000 0.190 191 E C 1.845 178.454 176.600 0.015 0.000 0.979 191 E CA 0.990 57.364 56.400 -0.043 0.000 0.814 191 E CB -0.263 29.418 29.700 -0.032 0.000 0.762 191 E HN 0.321 nan 8.360 nan 0.000 0.460 192 R N 0.240 120.731 120.500 -0.015 0.000 2.096 192 R HA -0.032 4.306 4.340 -0.004 0.000 0.235 192 R C 2.225 178.505 176.300 -0.033 0.000 1.127 192 R CA 1.217 57.310 56.100 -0.010 0.000 0.968 192 R CB -0.376 29.856 30.300 -0.114 0.000 0.861 192 R HN 0.212 nan 8.270 nan 0.000 0.440 193 L N 0.548 121.713 121.223 -0.097 0.000 1.961 193 L HA -0.164 4.174 4.340 -0.004 0.000 0.210 193 L C 2.158 179.024 176.870 -0.008 0.000 1.072 193 L CA 1.866 56.650 54.840 -0.092 0.000 0.749 193 L CB -1.038 40.965 42.059 -0.094 0.000 0.889 193 L HN 0.213 nan 8.230 nan 0.000 0.432 194 L N -1.371 119.856 121.223 0.006 0.000 2.043 194 L HA -0.290 4.048 4.340 -0.004 0.000 0.212 194 L C 2.657 179.558 176.870 0.053 0.000 1.075 194 L CA 1.478 56.331 54.840 0.020 0.000 0.752 194 L CB -1.254 40.805 42.059 -0.001 0.000 0.891 194 L HN 0.338 nan 8.230 nan 0.000 0.432 195 H N 1.080 120.120 119.070 -0.051 0.000 2.362 195 H HA -0.226 4.328 4.556 -0.004 0.000 0.294 195 H C 2.031 177.333 175.328 -0.044 0.000 1.113 195 H CA 1.692 57.711 56.048 -0.048 0.000 1.253 195 H CB 0.018 29.745 29.762 -0.059 0.000 1.363 195 H HN 0.378 nan 8.280 nan 0.000 0.494 196 A N 0.377 123.265 122.820 0.112 0.000 2.252 196 A HA 0.046 4.363 4.320 -0.004 0.000 0.207 196 A C 0.998 178.600 177.584 0.031 0.000 1.194 196 A CA 0.567 52.622 52.037 0.029 0.000 0.809 196 A CB -0.204 18.776 19.000 -0.033 0.000 0.814 196 A HN 0.519 nan 8.150 nan 0.000 0.482 197 K N -2.012 118.414 120.400 0.042 0.000 3.192 197 K HA -0.182 4.135 4.320 -0.004 0.000 0.278 197 K C 0.281 176.889 176.600 0.014 0.000 1.164 197 K CA 0.377 56.673 56.287 0.017 0.000 0.816 197 K CB -2.435 30.067 32.500 0.004 0.000 1.256 197 K HN 0.836 nan 8.250 nan 0.000 0.497 198 A N 0.257 123.096 122.820 0.031 0.000 2.546 198 A HA -0.004 4.313 4.320 -0.004 0.000 0.243 198 A C 1.155 178.797 177.584 0.097 0.000 1.063 198 A CA 0.698 52.770 52.037 0.059 0.000 0.757 198 A CB 0.035 19.070 19.000 0.058 0.000 0.991 198 A HN 0.492 nan 8.150 nan 0.000 0.503 199 H N 1.627 120.707 119.070 0.017 0.000 2.394 199 H HA -0.017 4.536 4.556 -0.004 0.000 0.297 199 H C 1.043 176.381 175.328 0.017 0.000 1.113 199 H CA 1.374 57.432 56.048 0.017 0.000 1.277 199 H CB 0.288 30.061 29.762 0.018 0.000 1.370 199 H HN 0.936 nan 8.280 nan 0.000 0.506 200 G N -1.181 107.723 108.800 0.173 0.000 2.442 200 G HA2 0.348 4.306 3.960 -0.004 0.000 0.296 200 G HA3 0.348 4.306 3.960 -0.004 0.000 0.296 200 G C -2.094 172.845 174.900 0.065 0.000 1.564 200 G CA -0.147 45.009 45.100 0.094 0.000 0.828 200 G HN 0.270 nan 8.290 nan 0.000 0.571 201 V N 1.664 121.609 119.914 0.051 0.000 2.540 201 V HA 0.919 5.037 4.120 -0.004 0.000 0.302 201 V C -0.811 175.303 176.094 0.035 0.000 1.035 201 V CA -0.952 61.376 62.300 0.047 0.000 0.873 201 V CB 1.645 33.496 31.823 0.047 0.000 0.992 201 V HN 0.811 nan 8.190 nan 0.000 0.428 202 R N 4.682 125.199 120.500 0.028 0.000 2.628 202 R HA 0.689 5.026 4.340 -0.004 0.000 0.288 202 R C -1.236 175.086 176.300 0.038 0.000 0.980 202 R CA -0.571 55.546 56.100 0.030 0.000 0.891 202 R CB 2.156 32.464 30.300 0.012 0.000 1.188 202 R HN 0.790 nan 8.270 nan 0.000 0.450 203 V N 2.830 122.773 119.914 0.048 0.000 2.540 203 V HA 0.547 4.665 4.120 -0.004 0.000 0.302 203 V C 0.340 176.450 176.094 0.027 0.000 1.035 203 V CA -0.450 61.879 62.300 0.048 0.000 0.873 203 V CB 1.517 33.376 31.823 0.060 0.000 0.992 203 V HN 0.932 nan 8.190 nan 0.000 0.428 204 I N 2.265 122.862 120.570 0.046 0.000 4.442 204 I HA 0.685 4.852 4.170 -0.004 0.000 0.331 204 I C 1.210 177.342 176.117 0.025 0.000 1.364 204 I CA 0.311 61.653 61.300 0.070 0.000 1.207 204 I CB 0.799 38.892 38.000 0.154 0.000 1.298 204 I HN 1.158 nan 8.210 nan 0.000 0.463 205 G N 1.753 110.545 108.800 -0.012 0.000 2.179 205 G HA2 -0.286 3.671 3.960 -0.004 0.000 0.260 205 G HA3 -0.286 3.671 3.960 -0.004 0.000 0.260 205 G C 0.277 175.199 174.900 0.036 0.000 0.977 205 G CA 0.333 45.414 45.100 -0.032 0.000 0.641 205 G HN 0.607 nan 8.290 nan 0.000 0.533 206 S N 0.080 115.815 115.700 0.058 0.000 2.745 206 S HA 0.605 5.073 4.470 -0.004 0.000 0.283 206 S C 1.390 176.007 174.600 0.030 0.000 1.170 206 S CA 0.825 59.048 58.200 0.039 0.000 1.119 206 S CB 0.964 64.161 63.200 -0.005 0.000 1.035 206 S HN 1.368 nan 8.310 nan 0.000 0.483 207 S N 3.188 118.913 115.700 0.042 0.000 2.382 207 S HA -0.153 4.315 4.470 -0.004 0.000 0.228 207 S C 1.936 176.415 174.600 -0.202 0.000 1.027 207 S CA 1.956 60.142 58.200 -0.023 0.000 0.991 207 S CB -1.075 62.167 63.200 0.071 0.000 0.823 207 S HN 0.874 nan 8.310 nan 0.000 0.469 208 T N 0.426 114.913 114.554 -0.112 0.000 2.857 208 T HA 0.192 4.539 4.350 -0.004 0.000 0.266 208 T C 1.868 176.435 174.700 -0.222 0.000 1.048 208 T CA 0.821 62.830 62.100 -0.151 0.000 1.139 208 T CB -0.652 68.175 68.868 -0.069 0.000 0.874 208 T HN 0.373 nan 8.240 nan 0.000 0.455 209 L N 0.575 121.682 121.223 -0.192 0.000 2.291 209 L HA 0.172 4.509 4.340 -0.004 0.000 0.214 209 L C 3.204 179.999 176.870 -0.125 0.000 1.120 209 L CA 0.872 55.563 54.840 -0.248 0.000 0.799 209 L CB -0.669 41.263 42.059 -0.211 0.000 0.925 209 L HN 0.405 nan 8.230 nan 0.000 0.446 210 A N 0.345 123.135 122.820 -0.050 0.000 1.872 210 A HA -0.126 4.191 4.320 -0.004 0.000 0.214 210 A C 2.193 179.724 177.584 -0.089 0.000 1.187 210 A CA 1.091 53.156 52.037 0.047 0.000 0.614 210 A CB -0.505 18.535 19.000 0.066 0.000 0.826 210 A HN 0.316 nan 8.150 nan 0.000 0.442 211 L N -0.815 120.210 121.223 -0.330 0.000 2.046 211 L HA -0.230 4.107 4.340 -0.004 0.000 0.208 211 L C 2.626 179.395 176.870 -0.169 0.000 1.077 211 L CA 1.084 55.751 54.840 -0.288 0.000 0.747 211 L CB -0.656 41.194 42.059 -0.349 0.000 0.896 211 L HN 0.460 nan 8.230 nan 0.000 0.432 212 C N -1.064 118.067 119.300 -0.280 0.000 2.410 212 C HA -0.176 4.282 4.460 -0.004 0.000 0.281 212 C C 2.758 177.632 174.990 -0.193 0.000 1.318 212 C CA 0.423 59.194 59.018 -0.412 0.000 1.776 212 C CB -1.254 25.794 27.740 -1.153 0.000 1.942 212 C HN 0.490 nan 8.230 nan 0.000 0.508 213 H N -0.394 118.631 119.070 -0.075 0.000 2.333 213 H HA -0.023 4.531 4.556 -0.004 0.000 0.302 213 H C 2.381 177.740 175.328 0.051 0.000 1.075 213 H CA 1.083 57.153 56.048 0.036 0.000 1.348 213 H CB -0.683 29.101 29.762 0.036 0.000 1.393 213 H HN 0.373 nan 8.280 nan 0.000 0.509 214 L N 0.473 121.787 121.223 0.153 0.000 2.010 214 L HA -0.265 4.072 4.340 -0.004 0.000 0.219 214 L C 2.380 179.302 176.870 0.088 0.000 1.077 214 L CA 1.864 56.767 54.840 0.104 0.000 0.773 214 L CB -0.588 41.510 42.059 0.065 0.000 0.892 214 L HN 0.223 nan 8.230 nan 0.000 0.436 215 A N -1.497 121.368 122.820 0.075 0.000 2.119 215 A HA -0.128 4.189 4.320 -0.004 0.000 0.216 215 A C 2.346 179.989 177.584 0.099 0.000 1.152 215 A CA 1.367 53.450 52.037 0.077 0.000 0.708 215 A CB -0.344 18.704 19.000 0.080 0.000 0.805 215 A HN 0.625 nan 8.150 nan 0.000 0.460 216 S N -2.309 113.474 115.700 0.139 0.000 2.486 216 S HA 0.381 4.848 4.470 -0.004 0.000 0.220 216 S C 1.449 176.108 174.600 0.099 0.000 1.011 216 S CA 1.366 59.645 58.200 0.132 0.000 0.921 216 S CB 0.133 63.448 63.200 0.192 0.000 0.785 216 S HN 1.689 nan 8.310 nan 0.000 0.517 217 G N 0.338 109.201 108.800 0.105 0.000 2.284 217 G HA2 -0.135 3.822 3.960 -0.004 0.000 0.201 217 G HA3 -0.135 3.822 3.960 -0.004 0.000 0.201 217 G C 1.090 176.043 174.900 0.088 0.000 0.998 217 G CA 0.101 45.249 45.100 0.080 0.000 0.651 217 G HN 1.158 nan 8.290 nan 0.000 0.489 218 A N 0.088 122.986 122.820 0.130 0.000 2.067 218 A HA 0.677 4.994 4.320 -0.004 0.000 0.219 218 A C 1.513 179.138 177.584 0.068 0.000 1.158 218 A CA 2.329 54.436 52.037 0.117 0.000 0.661 218 A CB -0.269 18.864 19.000 0.223 0.000 0.801 218 A HN 2.094 nan 8.150 nan 0.000 0.452 219 A N -1.406 121.473 122.820 0.097 0.000 2.430 219 A HA 0.613 4.931 4.320 -0.004 0.000 0.300 219 A C -0.228 177.404 177.584 0.081 0.000 1.124 219 A CA -0.297 51.784 52.037 0.074 0.000 0.766 219 A CB 0.897 19.956 19.000 0.099 0.000 1.328 219 A HN 0.072 nan 8.150 nan 0.000 0.424 220 D N -0.487 119.960 120.400 0.078 0.000 2.454 220 D HA 0.434 5.071 4.640 -0.004 0.000 0.214 220 D C 0.419 176.775 176.300 0.093 0.000 1.088 220 D CA 1.370 55.415 54.000 0.076 0.000 0.855 220 D CB 1.103 41.943 40.800 0.066 0.000 1.025 220 D HN 0.780 nan 8.370 nan 0.000 0.502 221 A N -0.053 122.839 122.820 0.121 0.000 2.599 221 A HA 0.610 4.927 4.320 -0.004 0.000 0.290 221 A C -2.161 175.563 177.584 0.233 0.000 1.101 221 A CA -0.628 51.501 52.037 0.153 0.000 0.674 221 A CB 1.723 20.799 19.000 0.128 0.000 1.277 221 A HN 0.032 nan 8.150 nan 0.000 0.419 222 Y N 0.138 120.493 120.300 0.092 0.000 2.442 222 Y HA 0.581 5.128 4.550 -0.004 0.000 0.330 222 Y C -1.581 174.391 175.900 0.120 0.000 1.100 222 Y CA -0.719 57.419 58.100 0.064 0.000 1.034 222 Y CB 1.684 40.151 38.460 0.011 0.000 1.285 222 Y HN 1.110 nan 8.280 nan 0.000 0.440 223 Y N 2.786 122.835 120.300 -0.418 0.000 2.545 223 Y HA 0.832 5.379 4.550 -0.004 0.000 0.348 223 Y C -1.498 174.159 175.900 -0.405 0.000 1.002 223 Y CA -1.156 56.780 58.100 -0.273 0.000 1.039 223 Y CB 2.132 40.506 38.460 -0.143 0.000 1.271 223 Y HN 0.692 nan 8.280 nan 0.000 0.467 224 Q N 2.675 122.390 119.800 -0.140 0.000 2.507 224 Q HA 0.329 4.667 4.340 -0.004 0.000 0.248 224 Q C -2.403 173.559 176.000 -0.063 0.000 0.941 224 Q CA -0.469 55.285 55.803 -0.083 0.000 1.003 224 Q CB 1.522 30.216 28.738 -0.074 0.000 1.517 224 Q HN 0.765 nan 8.270 nan 0.000 0.443 225 F N 1.164 121.138 119.950 0.039 0.000 2.404 225 F HA 0.552 5.076 4.527 -0.004 0.000 0.345 225 F C 1.314 177.103 175.800 -0.019 0.000 1.110 225 F CA 0.512 58.523 58.000 0.019 0.000 1.130 225 F CB 1.803 40.825 39.000 0.036 0.000 1.129 225 F HN 0.755 nan 8.300 nan 0.000 0.500 226 G N 2.729 111.577 108.800 0.080 0.000 2.203 226 G HA2 -0.146 3.811 3.960 -0.004 0.000 0.231 226 G HA3 -0.146 3.811 3.960 -0.004 0.000 0.231 226 G C -1.102 173.701 174.900 -0.161 0.000 1.058 226 G CA -0.366 44.713 45.100 -0.035 0.000 0.781 226 G HN 0.774 nan 8.290 nan 0.000 0.496 227 L N 1.758 122.888 121.223 -0.155 0.000 2.316 227 L HA 0.624 4.962 4.340 -0.004 0.000 0.280 227 L C 0.483 177.210 176.870 -0.238 0.000 1.006 227 L CA -1.370 53.359 54.840 -0.185 0.000 0.836 227 L CB 0.329 42.371 42.059 -0.029 0.000 1.221 227 L HN 0.352 nan 8.230 nan 0.000 0.418 228 H N 3.209 122.097 119.070 -0.304 0.000 2.864 228 H HA 0.219 4.772 4.556 -0.004 0.000 0.281 228 H C 1.287 176.082 175.328 -0.888 0.000 1.093 228 H CA -0.499 55.109 56.048 -0.733 0.000 1.453 228 H CB 0.276 29.338 29.762 -1.166 0.000 1.462 228 H HN 1.023 nan 8.280 nan 0.000 0.480 229 c N 2.390 120.702 118.600 -0.479 0.000 3.794 229 c HA -0.347 4.221 4.570 -0.004 0.000 0.257 229 c C 2.353 176.316 174.090 -0.211 0.000 1.706 229 c CA 1.653 57.776 56.329 -0.343 0.000 2.029 229 c CB -2.092 40.210 42.510 -0.347 0.000 2.526 229 c HN 1.096 nan 8.230 nan 0.000 0.343 230 W N 1.756 123.077 121.300 0.036 0.000 2.392 230 W HA 0.139 4.797 4.660 -0.004 0.000 0.279 230 W C 1.530 178.062 176.519 0.021 0.000 1.225 230 W CA 1.268 58.620 57.345 0.013 0.000 1.233 230 W CB -0.981 28.467 29.460 -0.020 0.000 1.122 230 W HN 0.271 nan 8.180 nan 0.000 0.561 231 D N 0.480 120.986 120.400 0.177 0.000 2.340 231 D HA 0.032 4.669 4.640 -0.004 0.000 0.220 231 D C 1.615 177.939 176.300 0.039 0.000 1.039 231 D CA 0.780 54.885 54.000 0.175 0.000 0.866 231 D CB 0.163 41.108 40.800 0.242 0.000 0.913 231 D HN 0.409 nan 8.370 nan 0.000 0.523 232 L N -2.202 119.017 121.223 -0.006 0.000 3.039 232 L HA 0.491 4.829 4.340 -0.004 0.000 0.269 232 L C 1.631 178.482 176.870 -0.031 0.000 1.169 232 L CA 0.158 54.972 54.840 -0.043 0.000 0.986 232 L CB 0.212 42.231 42.059 -0.066 0.000 1.377 232 L HN -0.170 nan 8.230 nan 0.000 0.575 233 A N 0.950 123.766 122.820 -0.007 0.000 1.845 233 A HA 0.038 4.356 4.320 -0.004 0.000 0.215 233 A C 2.378 179.963 177.584 0.001 0.000 1.195 233 A CA 1.951 53.979 52.037 -0.015 0.000 0.616 233 A CB -1.082 17.921 19.000 0.006 0.000 0.832 233 A HN 0.568 nan 8.150 nan 0.000 0.443 234 A N -0.763 122.086 122.820 0.048 0.000 2.014 234 A HA 0.344 4.661 4.320 -0.004 0.000 0.218 234 A C 2.356 179.979 177.584 0.064 0.000 1.163 234 A CA 1.620 53.708 52.037 0.085 0.000 0.652 234 A CB -0.713 18.373 19.000 0.143 0.000 0.808 234 A HN 0.992 nan 8.150 nan 0.000 0.449 235 A N -0.886 121.944 122.820 0.018 0.000 2.016 235 A HA 0.027 4.345 4.320 -0.004 0.000 0.217 235 A C 2.212 179.785 177.584 -0.019 0.000 1.162 235 A CA 1.932 53.956 52.037 -0.022 0.000 0.662 235 A CB -1.001 17.947 19.000 -0.087 0.000 0.812 235 A HN 0.391 nan 8.150 nan 0.000 0.450 236 T N 0.130 114.671 114.554 -0.021 0.000 2.622 236 T HA -0.177 4.171 4.350 -0.004 0.000 0.266 236 T C 1.905 176.604 174.700 -0.000 0.000 1.047 236 T CA 1.851 63.938 62.100 -0.021 0.000 1.159 236 T CB -0.680 68.166 68.868 -0.036 0.000 0.863 236 T HN 0.152 nan 8.240 nan 0.000 0.422 237 V N 1.715 121.637 119.914 0.015 0.000 2.220 237 V HA -0.253 3.864 4.120 -0.004 0.000 0.250 237 V C 2.445 178.576 176.094 0.061 0.000 1.053 237 V CA 2.052 64.377 62.300 0.043 0.000 1.019 237 V CB -0.820 31.055 31.823 0.085 0.000 0.646 237 V HN 0.478 nan 8.190 nan 0.000 0.455 238 I N -0.580 120.044 120.570 0.091 0.000 2.181 238 I HA -0.344 3.823 4.170 -0.004 0.000 0.247 238 I C 2.259 178.412 176.117 0.060 0.000 1.081 238 I CA 1.962 63.324 61.300 0.103 0.000 1.340 238 I CB -0.356 37.724 38.000 0.134 0.000 1.036 238 I HN 0.327 nan 8.210 nan 0.000 0.417 239 I N 0.168 120.759 120.570 0.034 0.000 2.133 239 I HA -0.266 3.901 4.170 -0.004 0.000 0.238 239 I C 2.695 178.820 176.117 0.014 0.000 1.074 239 I CA 1.342 62.654 61.300 0.021 0.000 1.342 239 I CB -0.549 37.455 38.000 0.007 0.000 1.053 239 I HN 0.180 nan 8.210 nan 0.000 0.404 240 R N 0.841 121.347 120.500 0.010 0.000 2.139 240 R HA -0.164 4.173 4.340 -0.004 0.000 0.243 240 R C 1.452 177.753 176.300 0.001 0.000 1.145 240 R CA 1.034 57.136 56.100 0.004 0.000 0.976 240 R CB -0.344 29.956 30.300 -0.001 0.000 0.866 240 R HN 0.392 nan 8.270 nan 0.000 0.449 241 E N -0.258 119.945 120.200 0.005 0.000 2.438 241 E HA 0.029 4.376 4.350 -0.004 0.000 0.192 241 E C 0.626 177.201 176.600 -0.042 0.000 1.110 241 E CA 0.290 56.684 56.400 -0.010 0.000 0.893 241 E CB 0.810 30.513 29.700 0.005 0.000 0.990 241 E HN 0.364 nan 8.360 nan 0.000 0.490 242 A N -1.125 121.679 122.820 -0.027 0.000 2.653 242 A HA 0.490 4.807 4.320 -0.004 0.000 0.248 242 A C 1.371 178.946 177.584 -0.016 0.000 1.211 242 A CA 0.468 52.485 52.037 -0.034 0.000 0.991 242 A CB 0.680 19.670 19.000 -0.018 0.000 1.252 242 A HN 0.195 nan 8.150 nan 0.000 0.593 243 G N -1.205 107.590 108.800 -0.008 0.000 2.184 243 G HA2 0.077 4.034 3.960 -0.004 0.000 0.206 243 G HA3 0.077 4.034 3.960 -0.004 0.000 0.206 243 G C 0.767 175.670 174.900 0.005 0.000 0.995 243 G CA 0.147 45.245 45.100 -0.003 0.000 0.651 243 G HN 1.410 nan 8.290 nan 0.000 0.511 244 G N -0.209 108.597 108.800 0.009 0.000 2.547 244 G HA2 0.727 4.684 3.960 -0.004 0.000 0.291 244 G HA3 0.727 4.684 3.960 -0.004 0.000 0.291 244 G C -0.009 174.898 174.900 0.011 0.000 1.211 244 G CA -0.229 44.880 45.100 0.016 0.000 0.950 244 G HN 1.463 nan 8.290 nan 0.000 0.504 245 I N -1.424 119.155 120.570 0.015 0.000 2.466 245 I HA 0.652 4.820 4.170 -0.004 0.000 0.289 245 I C -1.128 174.996 176.117 0.011 0.000 1.026 245 I CA -1.043 60.262 61.300 0.008 0.000 1.078 245 I CB 2.449 40.453 38.000 0.006 0.000 1.249 245 I HN 0.187 nan 8.210 nan 0.000 0.429 246 V N 7.772 127.686 119.914 -0.000 0.000 2.328 246 V HA 0.541 4.659 4.120 -0.004 0.000 0.278 246 V C 0.062 176.147 176.094 -0.015 0.000 1.021 246 V CA -0.327 61.971 62.300 -0.003 0.000 0.838 246 V CB 0.667 32.482 31.823 -0.014 0.000 0.999 246 V HN 0.764 nan 8.190 nan 0.000 0.447 247 I N 0.371 120.933 120.570 -0.014 0.000 3.074 247 I HA 0.743 4.910 4.170 -0.004 0.000 0.310 247 I C -0.288 175.802 176.117 -0.044 0.000 1.153 247 I CA -0.899 60.384 61.300 -0.028 0.000 0.993 247 I CB 1.747 39.734 38.000 -0.022 0.000 1.237 247 I HN 0.391 nan 8.210 nan 0.000 0.443 248 D N 1.373 121.739 120.400 -0.056 0.000 2.370 248 D HA 0.010 4.648 4.640 -0.004 0.000 0.235 248 D C 1.085 177.324 176.300 -0.102 0.000 1.228 248 D CA 0.675 54.626 54.000 -0.083 0.000 0.884 248 D CB 1.106 41.865 40.800 -0.068 0.000 1.201 248 D HN 0.752 nan 8.370 nan 0.000 0.456 249 T N -0.493 113.957 114.554 -0.173 0.000 2.962 249 T HA -0.107 4.241 4.350 -0.004 0.000 0.270 249 T C 1.603 176.248 174.700 -0.091 0.000 1.088 249 T CA 1.492 63.452 62.100 -0.235 0.000 1.127 249 T CB -0.231 68.270 68.868 -0.611 0.000 0.883 249 T HN 0.442 nan 8.240 nan 0.000 0.493 250 S N -0.835 114.832 115.700 -0.055 0.000 2.575 250 S HA 0.402 4.870 4.470 -0.004 0.000 0.215 250 S C 1.788 176.375 174.600 -0.021 0.000 0.966 250 S CA 0.709 58.900 58.200 -0.015 0.000 0.911 250 S CB 0.144 63.342 63.200 -0.005 0.000 0.780 250 S HN 0.659 nan 8.310 nan 0.000 0.514 251 G N 0.672 109.452 108.800 -0.032 0.000 2.258 251 G HA2 -0.170 3.787 3.960 -0.004 0.000 0.233 251 G HA3 -0.170 3.787 3.960 -0.004 0.000 0.233 251 G C 0.710 175.594 174.900 -0.026 0.000 1.006 251 G CA -0.013 45.071 45.100 -0.027 0.000 0.620 251 G HN 1.063 nan 8.290 nan 0.000 0.511 252 G N 1.499 110.282 108.800 -0.027 0.000 2.518 252 G HA2 0.449 4.407 3.960 -0.004 0.000 0.284 252 G HA3 0.449 4.407 3.960 -0.004 0.000 0.284 252 G C -1.415 173.466 174.900 -0.031 0.000 1.362 252 G CA 0.367 45.451 45.100 -0.026 0.000 1.065 252 G HN 0.521 nan 8.290 nan 0.000 0.561 253 P HA 0.207 nan 4.420 nan 0.000 0.279 253 P C -0.371 176.902 177.300 -0.044 0.000 1.252 253 P CA -0.802 62.277 63.100 -0.035 0.000 0.811 253 P CB 1.145 32.825 31.700 -0.033 0.000 1.035 254 L N 2.183 123.378 121.223 -0.048 0.000 2.615 254 L HA 0.107 4.445 4.340 -0.004 0.000 0.271 254 L C -0.075 176.757 176.870 -0.063 0.000 1.183 254 L CA 0.829 55.634 54.840 -0.057 0.000 0.933 254 L CB -1.395 40.630 42.059 -0.057 0.000 1.199 254 L HN 0.244 nan 8.230 nan 0.000 0.487 255 D N 4.606 124.965 120.400 -0.068 0.000 2.473 255 D HA 0.113 4.750 4.640 -0.004 0.000 0.226 255 D C 0.863 177.115 176.300 -0.080 0.000 1.089 255 D CA -0.431 53.528 54.000 -0.068 0.000 0.883 255 D CB 0.892 41.657 40.800 -0.058 0.000 1.029 255 D HN 0.484 nan 8.370 nan 0.000 0.517 256 L N 3.360 124.531 121.223 -0.086 0.000 2.450 256 L HA 0.039 4.376 4.340 -0.004 0.000 0.224 256 L C 1.983 178.793 176.870 -0.100 0.000 1.149 256 L CA 1.124 55.904 54.840 -0.102 0.000 0.816 256 L CB -0.349 41.647 42.059 -0.104 0.000 0.932 256 L HN 0.587 nan 8.230 nan 0.000 0.449 257 M N -2.391 117.163 119.600 -0.077 0.000 2.476 257 M HA 0.044 4.522 4.480 -0.004 0.000 0.262 257 M C 1.984 178.248 176.300 -0.059 0.000 1.111 257 M CA 0.782 56.044 55.300 -0.063 0.000 1.127 257 M CB -0.118 32.457 32.600 -0.042 0.000 1.376 257 M HN 0.263 nan 8.290 nan 0.000 0.465 258 A N -0.736 122.046 122.820 -0.063 0.000 2.167 258 A HA -0.046 4.272 4.320 -0.004 0.000 0.214 258 A C 1.224 178.770 177.584 -0.065 0.000 1.151 258 A CA 0.352 52.358 52.037 -0.053 0.000 0.735 258 A CB -0.723 18.243 19.000 -0.056 0.000 0.802 258 A HN 0.660 nan 8.150 nan 0.000 0.467 259 C N -0.695 118.548 119.300 -0.096 0.000 4.056 259 C HA -0.104 4.353 4.460 -0.004 0.000 0.302 259 C C 0.601 175.526 174.990 -0.108 0.000 1.356 259 C CA 1.133 60.080 59.018 -0.118 0.000 2.074 259 C CB -2.827 24.849 27.740 -0.106 0.000 1.328 259 C HN 0.895 nan 8.230 nan 0.000 0.684 260 R N -1.519 118.902 120.500 -0.132 0.000 2.741 260 R HA 0.890 5.227 4.340 -0.004 0.000 0.276 260 R C -1.453 174.740 176.300 -0.177 0.000 1.028 260 R CA -0.867 55.116 56.100 -0.194 0.000 0.865 260 R CB 1.455 31.553 30.300 -0.337 0.000 1.268 260 R HN 0.380 nan 8.270 nan 0.000 0.475 261 V N 0.436 120.237 119.914 -0.188 0.000 3.225 261 V HA 0.654 4.771 4.120 -0.004 0.000 0.293 261 V C -1.688 174.376 176.094 -0.050 0.000 1.405 261 V CA -0.631 61.617 62.300 -0.087 0.000 1.038 261 V CB 2.690 34.516 31.823 0.006 0.000 1.123 261 V HN 0.615 nan 8.190 nan 0.000 0.447 262 V N 3.692 123.600 119.914 -0.009 0.000 2.656 262 V HA 0.997 5.115 4.120 -0.004 0.000 0.307 262 V C 0.076 176.218 176.094 0.079 0.000 1.051 262 V CA 0.163 62.500 62.300 0.062 0.000 0.893 262 V CB 1.590 33.427 31.823 0.023 0.000 0.999 262 V HN 1.331 nan 8.190 nan 0.000 0.426 263 A N 3.132 126.034 122.820 0.138 0.000 2.469 263 A HA 1.097 5.414 4.320 -0.004 0.000 0.299 263 A C -0.533 177.117 177.584 0.109 0.000 1.098 263 A CA -0.104 51.996 52.037 0.106 0.000 0.737 263 A CB 2.142 21.204 19.000 0.103 0.000 1.312 263 A HN 2.039 nan 8.150 nan 0.000 0.414 264 A N -0.555 122.310 122.820 0.075 0.000 2.549 264 A HA 0.617 4.934 4.320 -0.004 0.000 0.291 264 A C 0.677 178.291 177.584 0.050 0.000 1.034 264 A CA 0.361 52.440 52.037 0.069 0.000 0.655 264 A CB -0.252 18.783 19.000 0.058 0.000 1.299 264 A HN 2.064 nan 8.150 nan 0.000 0.427 265 S N -0.383 115.347 115.700 0.049 0.000 2.387 265 S HA 0.144 4.611 4.470 -0.004 0.000 0.226 265 S C 0.917 175.534 174.600 0.028 0.000 1.026 265 S CA 1.773 59.996 58.200 0.039 0.000 0.972 265 S CB -0.588 62.637 63.200 0.042 0.000 0.814 265 S HN 2.140 nan 8.310 nan 0.000 0.477 266 T N -0.959 113.611 114.554 0.026 0.000 2.893 266 T HA 0.590 4.938 4.350 -0.004 0.000 0.291 266 T C 0.512 175.221 174.700 0.015 0.000 1.028 266 T CA -0.778 61.332 62.100 0.018 0.000 0.995 266 T CB 2.274 71.152 68.868 0.016 0.000 1.051 266 T HN 0.314 nan 8.240 nan 0.000 0.470 267 R N 1.515 122.021 120.500 0.009 0.000 2.103 267 R HA -0.185 4.152 4.340 -0.004 0.000 0.242 267 R C 1.612 177.914 176.300 0.003 0.000 1.142 267 R CA 2.194 58.297 56.100 0.005 0.000 0.960 267 R CB -0.705 29.596 30.300 0.001 0.000 0.858 267 R HN 0.795 nan 8.270 nan 0.000 0.439 268 E N 0.362 120.564 120.200 0.004 0.000 2.048 268 E HA -0.286 4.061 4.350 -0.004 0.000 0.202 268 E C 1.937 178.539 176.600 0.004 0.000 1.021 268 E CA 2.291 58.692 56.400 0.002 0.000 0.825 268 E CB -0.260 29.442 29.700 0.004 0.000 0.756 268 E HN 0.287 nan 8.360 nan 0.000 0.454 269 M N 0.622 120.229 119.600 0.011 0.000 2.073 269 M HA -0.227 4.250 4.480 -0.004 0.000 0.258 269 M C 2.059 178.367 176.300 0.014 0.000 1.070 269 M CA 2.208 57.519 55.300 0.017 0.000 1.103 269 M CB -0.655 31.963 32.600 0.030 0.000 1.321 269 M HN 0.148 nan 8.290 nan 0.000 0.405 270 A N -0.240 122.589 122.820 0.015 0.000 1.877 270 A HA -0.174 4.143 4.320 -0.004 0.000 0.216 270 A C 2.021 179.602 177.584 -0.004 0.000 1.186 270 A CA 2.207 54.251 52.037 0.012 0.000 0.620 270 A CB -0.677 18.332 19.000 0.014 0.000 0.822 270 A HN 0.597 nan 8.150 nan 0.000 0.443 271 M N -0.364 119.231 119.600 -0.007 0.000 2.267 271 M HA -0.028 4.450 4.480 -0.004 0.000 0.263 271 M C 1.959 178.245 176.300 -0.023 0.000 1.063 271 M CA 0.994 56.285 55.300 -0.016 0.000 1.090 271 M CB -1.687 30.905 32.600 -0.013 0.000 1.392 271 M HN 0.362 nan 8.290 nan 0.000 0.422 272 L N -0.512 120.698 121.223 -0.021 0.000 2.034 272 L HA -0.130 4.208 4.340 -0.004 0.000 0.203 272 L C 2.402 179.243 176.870 -0.049 0.000 1.074 272 L CA 0.740 55.561 54.840 -0.031 0.000 0.748 272 L CB -0.537 41.510 42.059 -0.021 0.000 0.905 272 L HN 0.100 nan 8.230 nan 0.000 0.439 273 I N 0.215 120.759 120.570 -0.042 0.000 2.248 273 I HA -0.353 3.815 4.170 -0.004 0.000 0.248 273 I C 2.678 178.739 176.117 -0.093 0.000 1.107 273 I CA 1.520 62.775 61.300 -0.075 0.000 1.373 273 I CB -0.526 37.452 38.000 -0.036 0.000 1.055 273 I HN 0.233 nan 8.210 nan 0.000 0.418 274 A N -0.516 122.271 122.820 -0.056 0.000 1.873 274 A HA -0.319 3.999 4.320 -0.004 0.000 0.218 274 A C 2.282 179.835 177.584 -0.053 0.000 1.193 274 A CA 1.905 53.912 52.037 -0.049 0.000 0.629 274 A CB -0.734 18.246 19.000 -0.033 0.000 0.826 274 A HN 0.387 nan 8.150 nan 0.000 0.447 275 Q N 0.043 119.809 119.800 -0.056 0.000 2.096 275 Q HA -0.020 4.318 4.340 -0.004 0.000 0.204 275 Q C 1.255 177.210 176.000 -0.076 0.000 0.982 275 Q CA 1.045 56.814 55.803 -0.058 0.000 0.850 275 Q CB -1.163 27.539 28.738 -0.061 0.000 0.901 275 Q HN 0.617 nan 8.270 nan 0.000 0.422 276 A N 0.066 122.822 122.820 -0.107 0.000 2.566 276 A HA 0.387 4.704 4.320 -0.004 0.000 0.245 276 A C 0.552 178.070 177.584 -0.110 0.000 1.056 276 A CA 0.709 52.662 52.037 -0.140 0.000 0.757 276 A CB -1.188 17.700 19.000 -0.188 0.000 0.979 276 A HN 1.189 nan 8.150 nan 0.000 0.508 277 L N 0.000 121.163 121.223 -0.100 0.000 2.949 277 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 277 L CA 0.000 54.805 54.840 -0.059 0.000 0.813 277 L CB 0.000 42.062 42.059 0.006 0.000 0.961 277 L HN 0.000 nan 8.230 nan 0.000 0.502