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 3f8m_1_B DATA FIRST_RESID 14 DATA SEQUENCE VVRAELDRML DGMRIGDPFP AEREIAEQFE VARETVRQAL RELLIDGRVE DATA SEQUENCE RRGRTTVVAR PKIRQPLGMG SYTEAAKAQG LSAGRILVAW SDLTADEVLA DATA SEQUENCE GVLGVDVGAP VLQLERVLTT DGVRVGLETT KLPAQRYPGL RETFDHEASL DATA SEQUENCE YAEIRSRGIA FTRTVDTIDT ALPDAREAAL LGADARTPMF LLNRVSYDQD DATA SEQUENCE DVAIEQRRSL YRGDRMTFTA VMHAK 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 14 V HA 0.000 nan 4.120 nan 0.000 0.244 14 V C 0.000 175.986 176.094 -0.181 0.000 1.182 14 V CA 0.000 62.238 62.300 -0.103 0.000 1.235 14 V CB 0.000 31.772 31.823 -0.085 0.000 1.184 15 V N 1.211 121.046 119.914 -0.132 0.000 2.446 15 V HA -0.091 4.029 4.120 0.000 0.000 0.244 15 V C 3.036 179.051 176.094 -0.131 0.000 1.039 15 V CA 2.897 65.106 62.300 -0.152 0.000 1.045 15 V CB 0.093 31.896 31.823 -0.034 0.000 0.681 15 V HN 0.632 nan 8.190 nan 0.000 0.459 16 R N -0.110 120.338 120.500 -0.086 0.000 2.148 16 R HA 0.071 4.411 4.340 0.000 0.000 0.227 16 R C 2.106 178.360 176.300 -0.077 0.000 1.103 16 R CA 1.791 57.849 56.100 -0.070 0.000 0.983 16 R CB -1.315 28.955 30.300 -0.050 0.000 0.874 16 R HN 0.645 nan 8.270 nan 0.000 0.451 17 A N 0.373 123.134 122.820 -0.098 0.000 1.970 17 A HA 0.015 4.335 4.320 0.000 0.000 0.216 17 A C 2.158 179.665 177.584 -0.129 0.000 1.170 17 A CA 1.443 53.423 52.037 -0.094 0.000 0.645 17 A CB -0.105 18.841 19.000 -0.089 0.000 0.816 17 A HN 0.558 nan 8.150 nan 0.000 0.447 18 E N 0.143 120.204 120.200 -0.231 0.000 2.072 18 E HA -0.056 4.294 4.350 0.000 0.000 0.191 18 E C 1.876 178.378 176.600 -0.164 0.000 0.985 18 E CA 0.891 57.087 56.400 -0.340 0.000 0.801 18 E CB -0.267 28.898 29.700 -0.891 0.000 0.750 18 E HN 0.590 nan 8.360 nan 0.000 0.452 19 L N 0.604 121.771 121.223 -0.094 0.000 2.046 19 L HA -0.186 4.154 4.340 0.000 0.000 0.208 19 L C 1.915 178.843 176.870 0.096 0.000 1.077 19 L CA 1.170 56.053 54.840 0.072 0.000 0.747 19 L CB -0.430 41.638 42.059 0.016 0.000 0.896 19 L HN 0.158 nan 8.230 nan 0.000 0.432 20 D N -0.163 120.249 120.400 0.021 0.000 2.123 20 D HA -0.208 4.432 4.640 0.000 0.000 0.196 20 D C 2.242 178.555 176.300 0.022 0.000 0.992 20 D CA 1.075 55.088 54.000 0.022 0.000 0.833 20 D CB -0.112 40.682 40.800 -0.010 0.000 0.954 20 D HN 0.175 nan 8.370 nan 0.000 0.455 21 R N -0.061 120.439 120.500 -0.000 0.000 2.075 21 R HA -0.068 4.272 4.340 0.000 0.000 0.232 21 R C 2.337 178.647 176.300 0.017 0.000 1.126 21 R CA 0.908 57.006 56.100 -0.003 0.000 0.963 21 R CB -0.152 30.133 30.300 -0.025 0.000 0.858 21 R HN 0.162 nan 8.270 nan 0.000 0.435 22 M N 0.466 120.095 119.600 0.048 0.000 2.065 22 M HA -0.214 4.266 4.480 0.000 0.000 0.259 22 M C 2.308 178.609 176.300 0.002 0.000 1.069 22 M CA 1.721 57.050 55.300 0.047 0.000 1.110 22 M CB -0.267 32.417 32.600 0.140 0.000 1.328 22 M HN 0.188 nan 8.290 nan 0.000 0.405 23 L N -0.220 121.043 121.223 0.067 0.000 2.079 23 L HA -0.262 4.078 4.340 0.000 0.000 0.210 23 L C 1.902 178.776 176.870 0.007 0.000 1.081 23 L CA 1.312 56.182 54.840 0.051 0.000 0.752 23 L CB -0.597 41.538 42.059 0.128 0.000 0.896 23 L HN 0.321 nan 8.230 nan 0.000 0.433 24 D N -0.375 120.031 120.400 0.009 0.000 2.133 24 D HA -0.192 4.448 4.640 0.000 0.000 0.195 24 D C 1.993 178.283 176.300 -0.017 0.000 0.997 24 D CA 1.536 55.533 54.000 -0.004 0.000 0.840 24 D CB -0.040 40.757 40.800 -0.004 0.000 0.947 24 D HN 0.305 nan 8.370 nan 0.000 0.452 25 G N -1.398 107.387 108.800 -0.024 0.000 2.939 25 G HA2 0.153 4.113 3.960 0.000 0.000 0.210 25 G HA3 0.153 4.113 3.960 0.000 0.000 0.210 25 G C 0.416 175.285 174.900 -0.053 0.000 1.160 25 G CA -0.217 44.863 45.100 -0.033 0.000 0.770 25 G HN 0.150 nan 8.290 nan 0.000 0.543 26 M N 0.333 119.888 119.600 -0.075 0.000 2.444 26 M HA 0.456 4.936 4.480 0.000 0.000 0.319 26 M C 0.268 176.525 176.300 -0.072 0.000 1.183 26 M CA -0.455 54.781 55.300 -0.106 0.000 1.032 26 M CB 1.700 34.178 32.600 -0.205 0.000 1.569 26 M HN -0.108 nan 8.290 nan 0.000 0.468 27 R N 0.673 121.132 120.500 -0.069 0.000 2.573 27 R HA 0.550 4.890 4.340 0.000 0.000 0.272 27 R C -0.750 175.527 176.300 -0.037 0.000 1.009 27 R CA -0.925 55.149 56.100 -0.043 0.000 1.059 27 R CB 0.753 31.032 30.300 -0.035 0.000 1.112 27 R HN 0.571 nan 8.270 nan 0.000 0.517 28 I N 1.612 122.171 120.570 -0.018 0.000 2.821 28 I HA -0.152 4.018 4.170 0.000 0.000 0.294 28 I C 1.404 177.516 176.117 -0.008 0.000 1.210 28 I CA 1.737 63.034 61.300 -0.006 0.000 1.430 28 I CB 0.266 38.266 38.000 0.001 0.000 1.356 28 I HN 1.032 nan 8.210 nan 0.000 0.563 29 G N 3.670 112.470 108.800 0.001 0.000 2.213 29 G HA2 -0.222 3.738 3.960 0.000 0.000 0.236 29 G HA3 -0.222 3.738 3.960 0.000 0.000 0.236 29 G C 0.014 174.907 174.900 -0.011 0.000 0.991 29 G CA -0.361 44.740 45.100 0.002 0.000 0.629 29 G HN 0.581 nan 8.290 nan 0.000 0.517 30 D N 2.661 123.035 120.400 -0.043 0.000 2.389 30 D HA 0.455 5.095 4.640 0.000 0.000 0.247 30 D C -1.862 174.387 176.300 -0.086 0.000 1.128 30 D CA -0.778 53.171 54.000 -0.084 0.000 0.884 30 D CB 1.484 42.196 40.800 -0.146 0.000 1.194 30 D HN 0.241 nan 8.370 nan 0.000 0.441 31 P HA 0.233 nan 4.420 nan 0.000 0.292 31 P C -0.505 176.781 177.300 -0.023 0.000 1.287 31 P CA -0.502 62.606 63.100 0.013 0.000 0.800 31 P CB 0.474 32.192 31.700 0.029 0.000 0.945 32 F N 3.784 123.743 119.950 0.014 0.000 2.490 32 F HA 0.229 4.756 4.527 0.001 0.000 0.336 32 F C -1.081 174.728 175.800 0.014 0.000 1.178 32 F CA -1.090 56.923 58.000 0.021 0.000 1.301 32 F CB -0.805 38.212 39.000 0.029 0.000 1.175 32 F HN 0.265 nan 8.300 nan 0.000 0.593 33 P HA 0.102 nan 4.420 nan 0.000 0.270 33 P C -1.043 176.326 177.300 0.114 0.000 1.227 33 P CA -0.352 62.814 63.100 0.111 0.000 0.788 33 P CB 0.318 32.062 31.700 0.073 0.000 0.926 34 A N 0.971 123.826 122.820 0.059 0.000 2.466 34 A HA -0.022 4.298 4.320 0.000 0.000 0.238 34 A C 1.685 179.286 177.584 0.029 0.000 1.074 34 A CA 0.014 52.075 52.037 0.040 0.000 0.774 34 A CB -0.417 18.594 19.000 0.019 0.000 1.015 34 A HN 0.750 nan 8.150 nan 0.000 0.498 35 E N 1.045 121.255 120.200 0.017 0.000 2.086 35 E HA -0.287 4.063 4.350 0.000 0.000 0.200 35 E C 1.972 178.572 176.600 0.000 0.000 1.012 35 E CA 1.958 58.361 56.400 0.006 0.000 0.812 35 E CB -0.082 29.616 29.700 -0.004 0.000 0.743 35 E HN 0.738 nan 8.360 nan 0.000 0.453 36 R N 0.364 120.861 120.500 -0.005 0.000 2.096 36 R HA -0.186 4.154 4.340 0.000 0.000 0.235 36 R C 2.388 178.668 176.300 -0.033 0.000 1.127 36 R CA 1.830 57.922 56.100 -0.015 0.000 0.968 36 R CB -0.138 30.154 30.300 -0.013 0.000 0.861 36 R HN 0.289 nan 8.270 nan 0.000 0.440 37 E N 0.301 120.481 120.200 -0.034 0.000 2.072 37 E HA -0.169 4.181 4.350 0.000 0.000 0.191 37 E C 1.917 178.441 176.600 -0.128 0.000 0.985 37 E CA 1.285 57.645 56.400 -0.067 0.000 0.801 37 E CB -0.057 29.614 29.700 -0.047 0.000 0.750 37 E HN 0.387 nan 8.360 nan 0.000 0.452 38 I N 1.124 121.643 120.570 -0.086 0.000 2.208 38 I HA -0.274 3.896 4.170 0.000 0.000 0.245 38 I C 2.625 178.654 176.117 -0.147 0.000 1.097 38 I CA 1.060 62.286 61.300 -0.124 0.000 1.363 38 I CB -0.438 37.615 38.000 0.089 0.000 1.051 38 I HN 0.206 nan 8.210 nan 0.000 0.413 39 A N 0.568 123.364 122.820 -0.040 0.000 1.908 39 A HA -0.229 4.091 4.320 0.000 0.000 0.218 39 A C 2.224 179.778 177.584 -0.050 0.000 1.181 39 A CA 1.792 53.829 52.037 -0.001 0.000 0.627 39 A CB -0.582 18.422 19.000 0.006 0.000 0.818 39 A HN 0.469 nan 8.150 nan 0.000 0.445 40 E N -0.935 119.209 120.200 -0.093 0.000 2.152 40 E HA -0.202 4.149 4.350 0.000 0.000 0.192 40 E C 2.217 178.722 176.600 -0.159 0.000 0.983 40 E CA 0.979 57.323 56.400 -0.093 0.000 0.818 40 E CB -0.143 29.511 29.700 -0.076 0.000 0.758 40 E HN 0.817 nan 8.360 nan 0.000 0.467 41 Q N 0.057 119.659 119.800 -0.330 0.000 2.084 41 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 41 Q C 0.884 176.604 176.000 -0.466 0.000 0.978 41 Q CA 1.377 56.860 55.803 -0.533 0.000 0.844 41 Q CB 0.088 28.258 28.738 -0.947 0.000 0.898 41 Q HN 0.216 nan 8.270 nan 0.000 0.426 42 F N 0.724 120.682 119.950 0.013 0.000 2.641 42 F HA 0.302 4.829 4.527 -0.001 0.000 0.302 42 F C -0.300 175.504 175.800 0.006 0.000 1.098 42 F CA -0.170 57.837 58.000 0.010 0.000 1.318 42 F CB 0.156 39.163 39.000 0.012 0.000 1.035 42 F HN 0.044 nan 8.300 nan 0.000 0.551 43 E N 0.712 120.968 120.200 0.094 0.000 2.252 43 E HA -0.140 4.210 4.350 0.000 0.000 0.218 43 E C -0.511 176.132 176.600 0.072 0.000 1.253 43 E CA 0.404 56.841 56.400 0.062 0.000 0.705 43 E CB -1.598 28.135 29.700 0.055 0.000 1.172 43 E HN 0.312 nan 8.360 nan 0.000 0.369 44 V N -3.916 116.044 119.914 0.077 0.000 3.141 44 V HA 0.894 5.014 4.120 0.000 0.000 0.312 44 V C 0.248 176.366 176.094 0.040 0.000 1.157 44 V CA -0.647 61.691 62.300 0.063 0.000 1.041 44 V CB 2.070 33.944 31.823 0.086 0.000 1.071 44 V HN 0.245 nan 8.190 nan 0.000 0.441 45 A N 0.936 123.773 122.820 0.029 0.000 2.407 45 A HA 0.482 4.802 4.320 0.000 0.000 0.248 45 A C 1.230 178.824 177.584 0.017 0.000 1.082 45 A CA -0.035 52.013 52.037 0.017 0.000 0.785 45 A CB 0.035 19.042 19.000 0.012 0.000 1.020 45 A HN 0.944 nan 8.150 nan 0.000 0.489 46 R N 0.668 121.174 120.500 0.009 0.000 2.119 46 R HA -0.213 4.127 4.340 0.000 0.000 0.246 46 R C 1.422 177.724 176.300 0.003 0.000 1.146 46 R CA 2.248 58.352 56.100 0.006 0.000 0.962 46 R CB -0.235 30.065 30.300 0.000 0.000 0.863 46 R HN 0.874 nan 8.270 nan 0.000 0.442 47 E N -0.505 119.696 120.200 0.002 0.000 2.204 47 E HA -0.112 4.238 4.350 0.000 0.000 0.195 47 E C 1.862 178.461 176.600 -0.002 0.000 0.990 47 E CA 1.524 57.923 56.400 -0.002 0.000 0.821 47 E CB -0.111 29.588 29.700 -0.002 0.000 0.750 47 E HN 0.280 nan 8.360 nan 0.000 0.477 48 T N -0.086 114.471 114.554 0.005 0.000 2.770 48 T HA -0.084 4.266 4.350 0.000 0.000 0.263 48 T C 2.026 176.729 174.700 0.004 0.000 1.039 48 T CA 1.003 63.107 62.100 0.006 0.000 1.142 48 T CB -0.264 68.614 68.868 0.018 0.000 0.868 48 T HN -0.018 nan 8.240 nan 0.000 0.435 49 V N 1.594 121.517 119.914 0.016 0.000 2.343 49 V HA -0.174 3.946 4.120 0.000 0.000 0.247 49 V C 2.644 178.722 176.094 -0.026 0.000 1.051 49 V CA 1.726 64.033 62.300 0.011 0.000 1.036 49 V CB -0.609 31.235 31.823 0.036 0.000 0.654 49 V HN 0.356 nan 8.190 nan 0.000 0.451 50 R N -0.227 120.260 120.500 -0.022 0.000 2.091 50 R HA -0.249 4.091 4.340 0.000 0.000 0.238 50 R C 2.451 178.727 176.300 -0.040 0.000 1.136 50 R CA 2.207 58.287 56.100 -0.033 0.000 0.959 50 R CB -0.290 29.997 30.300 -0.021 0.000 0.856 50 R HN 0.644 nan 8.270 nan 0.000 0.437 51 Q N -0.354 119.428 119.800 -0.030 0.000 2.084 51 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 51 Q C 1.892 177.866 176.000 -0.042 0.000 0.978 51 Q CA 1.668 57.452 55.803 -0.031 0.000 0.844 51 Q CB -0.114 28.612 28.738 -0.021 0.000 0.898 51 Q HN 0.462 nan 8.270 nan 0.000 0.426 52 A N 0.820 123.612 122.820 -0.047 0.000 1.877 52 A HA -0.150 4.170 4.320 0.000 0.000 0.216 52 A C 2.062 179.588 177.584 -0.096 0.000 1.186 52 A CA 1.224 53.224 52.037 -0.062 0.000 0.620 52 A CB -0.737 18.229 19.000 -0.056 0.000 0.822 52 A HN 0.447 nan 8.150 nan 0.000 0.443 53 L N -1.126 120.020 121.223 -0.128 0.000 2.046 53 L HA -0.193 4.147 4.340 0.000 0.000 0.208 53 L C 2.769 179.567 176.870 -0.120 0.000 1.077 53 L CA 1.850 56.579 54.840 -0.186 0.000 0.747 53 L CB -0.459 41.464 42.059 -0.227 0.000 0.896 53 L HN 0.470 nan 8.230 nan 0.000 0.432 54 R N 0.669 121.120 120.500 -0.081 0.000 2.096 54 R HA -0.188 4.152 4.340 0.000 0.000 0.235 54 R C 2.004 178.276 176.300 -0.046 0.000 1.127 54 R CA 1.592 57.659 56.100 -0.055 0.000 0.968 54 R CB -0.054 30.222 30.300 -0.040 0.000 0.861 54 R HN 0.443 nan 8.270 nan 0.000 0.440 55 E N -0.090 120.082 120.200 -0.047 0.000 2.230 55 E HA -0.099 4.251 4.350 0.000 0.000 0.192 55 E C 1.665 178.241 176.600 -0.040 0.000 0.987 55 E CA 0.240 56.618 56.400 -0.038 0.000 0.841 55 E CB 0.045 29.725 29.700 -0.034 0.000 0.783 55 E HN 0.164 nan 8.360 nan 0.000 0.481 56 L N 0.936 122.125 121.223 -0.057 0.000 2.131 56 L HA -0.117 4.223 4.340 0.000 0.000 0.210 56 L C 2.164 179.012 176.870 -0.037 0.000 1.092 56 L CA 1.366 56.175 54.840 -0.052 0.000 0.759 56 L CB -0.764 41.243 42.059 -0.086 0.000 0.903 56 L HN 0.236 nan 8.230 nan 0.000 0.435 57 L N -1.169 120.028 121.223 -0.043 0.000 2.072 57 L HA -0.155 4.185 4.340 0.000 0.000 0.205 57 L C 2.400 179.260 176.870 -0.017 0.000 1.079 57 L CA 1.035 55.859 54.840 -0.027 0.000 0.752 57 L CB -0.014 42.027 42.059 -0.030 0.000 0.906 57 L HN 0.118 nan 8.230 nan 0.000 0.436 58 I N 0.053 120.611 120.570 -0.021 0.000 2.226 58 I HA -0.297 3.873 4.170 0.000 0.000 0.245 58 I C 1.545 177.653 176.117 -0.015 0.000 1.100 58 I CA 1.231 62.522 61.300 -0.015 0.000 1.374 58 I CB -0.477 37.513 38.000 -0.016 0.000 1.057 58 I HN 0.279 nan 8.210 nan 0.000 0.413 59 D N 0.936 121.325 120.400 -0.018 0.000 2.392 59 D HA -0.031 4.609 4.640 0.000 0.000 0.228 59 D C 1.720 178.011 176.300 -0.016 0.000 1.003 59 D CA 1.133 55.122 54.000 -0.018 0.000 0.917 59 D CB -0.123 40.665 40.800 -0.020 0.000 0.890 59 D HN 0.509 nan 8.370 nan 0.000 0.532 60 G N 1.274 110.068 108.800 -0.010 0.000 2.155 60 G HA2 -0.391 3.569 3.960 0.000 0.000 0.257 60 G HA3 -0.391 3.569 3.960 0.000 0.000 0.257 60 G C 1.142 176.044 174.900 0.005 0.000 0.983 60 G CA 0.290 45.388 45.100 -0.004 0.000 0.676 60 G HN 0.368 nan 8.290 nan 0.000 0.528 61 R N -0.740 119.765 120.500 0.009 0.000 2.254 61 R HA 0.405 4.745 4.340 0.000 0.000 0.195 61 R C 1.241 177.576 176.300 0.059 0.000 0.957 61 R CA 1.162 57.279 56.100 0.028 0.000 1.024 61 R CB 0.471 30.787 30.300 0.026 0.000 0.952 61 R HN 0.874 nan 8.270 nan 0.000 0.484 62 V N -1.652 118.290 119.914 0.046 0.000 3.160 62 V HA 0.584 4.704 4.120 0.000 0.000 0.310 62 V C -1.265 174.854 176.094 0.041 0.000 1.181 62 V CA -1.066 61.279 62.300 0.075 0.000 1.047 62 V CB 2.292 34.150 31.823 0.057 0.000 1.068 62 V HN 0.249 nan 8.190 nan 0.000 0.441 63 E N 0.823 121.055 120.200 0.052 0.000 2.430 63 E HA 0.558 4.908 4.350 0.000 0.000 0.279 63 E C -1.513 175.109 176.600 0.037 0.000 1.003 63 E CA -1.268 55.151 56.400 0.032 0.000 0.801 63 E CB 1.918 31.636 29.700 0.030 0.000 1.313 63 E HN 0.607 nan 8.360 nan 0.000 0.459 64 R N 1.302 121.816 120.500 0.023 0.000 2.410 64 R HA 0.402 4.742 4.340 0.000 0.000 0.288 64 R C -0.304 176.012 176.300 0.027 0.000 1.051 64 R CA -0.545 55.569 56.100 0.024 0.000 1.021 64 R CB 0.879 31.186 30.300 0.012 0.000 1.032 64 R HN 0.598 nan 8.270 nan 0.000 0.481 65 R N 1.203 121.722 120.500 0.031 0.000 2.472 65 R HA 0.269 4.609 4.340 0.000 0.000 0.294 65 R C 0.316 176.630 176.300 0.023 0.000 1.243 65 R CA 0.429 56.545 56.100 0.026 0.000 1.023 65 R CB 0.678 30.996 30.300 0.030 0.000 1.157 65 R HN 0.906 nan 8.270 nan 0.000 0.530 66 G N 1.972 110.782 108.800 0.016 0.000 2.591 66 G HA2 -0.515 3.445 3.960 0.000 0.000 0.298 66 G HA3 -0.515 3.445 3.960 0.000 0.000 0.298 66 G C 0.672 175.581 174.900 0.014 0.000 1.195 66 G CA 0.612 45.719 45.100 0.013 0.000 0.989 66 G HN 0.678 nan 8.290 nan 0.000 0.551 67 R N 0.595 121.104 120.500 0.015 0.000 2.307 67 R HA 0.518 4.858 4.340 0.000 0.000 0.199 67 R C 1.827 178.141 176.300 0.023 0.000 1.000 67 R CA 2.693 58.802 56.100 0.015 0.000 1.023 67 R CB -1.079 29.229 30.300 0.013 0.000 0.908 67 R HN 1.992 nan 8.270 nan 0.000 0.473 68 T N -3.741 110.831 114.554 0.031 0.000 2.952 68 T HA 0.551 4.901 4.350 0.000 0.000 0.286 68 T C -0.259 174.477 174.700 0.060 0.000 1.024 68 T CA -0.358 61.772 62.100 0.051 0.000 1.029 68 T CB 2.013 70.915 68.868 0.057 0.000 1.094 68 T HN 0.010 nan 8.240 nan 0.000 0.515 69 T N 1.794 116.406 114.554 0.097 0.000 2.779 69 T HA 0.629 4.979 4.350 0.000 0.000 0.280 69 T C -0.139 174.715 174.700 0.257 0.000 0.987 69 T CA -0.618 61.552 62.100 0.116 0.000 0.966 69 T CB 0.945 69.830 68.868 0.028 0.000 0.933 69 T HN 0.956 nan 8.240 nan 0.000 0.442 70 V N 0.994 121.032 119.914 0.206 0.000 2.914 70 V HA 0.771 4.891 4.120 0.000 0.000 0.314 70 V C -0.039 176.180 176.094 0.208 0.000 1.084 70 V CA -1.119 61.297 62.300 0.194 0.000 0.963 70 V CB 1.511 33.388 31.823 0.089 0.000 1.025 70 V HN 0.578 nan 8.190 nan 0.000 0.432 71 V N 2.648 122.655 119.914 0.154 0.000 2.673 71 V HA 0.549 4.669 4.120 0.000 0.000 0.303 71 V C 0.927 177.066 176.094 0.076 0.000 1.046 71 V CA 0.978 63.356 62.300 0.130 0.000 1.126 71 V CB 0.433 32.273 31.823 0.028 0.000 0.934 71 V HN 1.395 nan 8.190 nan 0.000 0.487 72 A N 5.698 128.561 122.820 0.071 0.000 2.322 72 A HA 0.729 5.049 4.320 0.000 0.000 0.327 72 A C 0.028 177.629 177.584 0.028 0.000 1.134 72 A CA -0.885 51.178 52.037 0.042 0.000 0.831 72 A CB 1.122 20.145 19.000 0.038 0.000 1.288 72 A HN 0.662 nan 8.150 nan 0.000 0.472 73 R N 1.417 121.928 120.500 0.018 0.000 2.216 73 R HA 0.332 4.672 4.340 0.000 0.000 0.332 73 R C -2.530 173.774 176.300 0.006 0.000 1.056 73 R CA -1.554 54.552 56.100 0.011 0.000 0.901 73 R CB 0.298 30.603 30.300 0.009 0.000 1.039 73 R HN 0.498 nan 8.270 nan 0.000 0.456 74 P HA 0.135 nan 4.420 nan 0.000 0.275 74 P C -0.726 176.563 177.300 -0.020 0.000 1.227 74 P CA -0.174 62.920 63.100 -0.010 0.000 0.781 74 P CB 0.789 32.479 31.700 -0.016 0.000 0.906 75 K N 2.044 122.429 120.400 -0.025 0.000 2.382 75 K HA 0.185 4.505 4.320 0.000 0.000 0.275 75 K C 0.521 177.076 176.600 -0.075 0.000 1.009 75 K CA -0.456 55.806 56.287 -0.041 0.000 0.970 75 K CB 0.276 32.752 32.500 -0.040 0.000 0.934 75 K HN 0.380 nan 8.250 nan 0.000 0.479 76 I N 3.384 123.897 120.570 -0.096 0.000 2.556 76 I HA -0.010 4.160 4.170 0.000 0.000 0.284 76 I C 0.582 176.580 176.117 -0.197 0.000 1.114 76 I CA 0.309 61.525 61.300 -0.141 0.000 1.418 76 I CB 0.507 38.422 38.000 -0.143 0.000 1.394 76 I HN 0.451 nan 8.210 nan 0.000 0.552 77 R N 5.279 125.676 120.500 -0.171 0.000 2.280 77 R HA 0.254 4.594 4.340 0.000 0.000 0.326 77 R C -0.204 175.997 176.300 -0.165 0.000 1.080 77 R CA -0.420 55.577 56.100 -0.173 0.000 1.002 77 R CB 0.585 30.820 30.300 -0.109 0.000 1.136 77 R HN 0.488 nan 8.270 nan 0.000 0.509 78 Q N 4.174 123.835 119.800 -0.231 0.000 2.340 78 Q HA 0.305 4.645 4.340 0.000 0.000 0.259 78 Q C -2.402 173.605 176.000 0.011 0.000 0.964 78 Q CA -2.211 53.516 55.803 -0.127 0.000 0.900 78 Q CB 1.349 29.965 28.738 -0.204 0.000 1.228 78 Q HN 0.170 nan 8.270 nan 0.000 0.449 79 P HA -0.008 nan 4.420 nan 0.000 0.267 79 P C -0.808 176.543 177.300 0.086 0.000 1.205 79 P CA 0.110 63.240 63.100 0.051 0.000 0.765 79 P CB 0.520 32.236 31.700 0.027 0.000 0.828 80 L N 3.033 124.302 121.223 0.077 0.000 2.456 80 L HA 0.436 4.776 4.340 0.000 0.000 0.272 80 L C 1.395 178.279 176.870 0.024 0.000 1.189 80 L CA 1.111 55.957 54.840 0.011 0.000 0.846 80 L CB -0.372 41.647 42.059 -0.067 0.000 1.111 80 L HN 0.728 nan 8.230 nan 0.000 0.475 81 G N 2.661 111.479 108.800 0.029 0.000 2.270 81 G HA2 -0.105 3.855 3.960 0.000 0.000 0.268 81 G HA3 -0.105 3.855 3.960 0.000 0.000 0.268 81 G C -0.337 174.609 174.900 0.076 0.000 1.312 81 G CA -0.504 44.629 45.100 0.055 0.000 1.050 81 G HN 0.412 nan 8.290 nan 0.000 0.474 82 M N 1.656 121.301 119.600 0.076 0.000 2.419 82 M HA 0.342 4.822 4.480 0.000 0.000 0.252 82 M C 1.415 177.750 176.300 0.058 0.000 1.143 82 M CA 0.780 56.131 55.300 0.084 0.000 0.985 82 M CB 0.606 33.238 32.600 0.053 0.000 1.489 82 M HN 0.714 nan 8.290 nan 0.000 0.484 83 G N 0.010 108.829 108.800 0.032 0.000 2.588 83 G HA2 0.290 4.250 3.960 0.000 0.000 0.278 83 G HA3 0.290 4.250 3.960 0.000 0.000 0.278 83 G C -0.543 174.338 174.900 -0.031 0.000 1.307 83 G CA -0.480 44.626 45.100 0.009 0.000 1.016 83 G HN 0.229 nan 8.290 nan 0.000 0.503 84 S N -1.832 113.853 115.700 -0.024 0.000 2.525 84 S HA 0.260 4.730 4.470 0.000 0.000 0.290 84 S C 0.820 175.426 174.600 0.009 0.000 1.152 84 S CA -0.645 57.538 58.200 -0.030 0.000 1.072 84 S CB 1.003 64.194 63.200 -0.016 0.000 1.027 84 S HN 0.554 nan 8.310 nan 0.000 0.500 85 Y N 4.201 124.447 120.300 -0.089 0.000 2.145 85 Y HA -0.130 4.420 4.550 0.000 0.000 0.286 85 Y C 2.530 178.402 175.900 -0.047 0.000 1.145 85 Y CA 2.789 60.854 58.100 -0.058 0.000 1.148 85 Y CB -0.978 37.463 38.460 -0.032 0.000 0.981 85 Y HN 0.822 nan 8.280 nan 0.000 0.507 86 T N -2.045 112.439 114.554 -0.118 0.000 2.857 86 T HA -0.071 4.279 4.350 0.000 0.000 0.266 86 T C 1.975 176.579 174.700 -0.160 0.000 1.048 86 T CA 1.505 63.486 62.100 -0.198 0.000 1.139 86 T CB -1.063 67.782 68.868 -0.039 0.000 0.874 86 T HN 0.503 nan 8.240 nan 0.000 0.455 87 E N 1.857 122.000 120.200 -0.095 0.000 2.077 87 E HA 0.150 4.500 4.350 0.000 0.000 0.193 87 E C 2.475 179.014 176.600 -0.101 0.000 0.989 87 E CA 1.583 57.938 56.400 -0.075 0.000 0.800 87 E CB -1.305 28.371 29.700 -0.039 0.000 0.746 87 E HN 0.836 nan 8.360 nan 0.000 0.452 88 A N 0.948 123.693 122.820 -0.125 0.000 1.883 88 A HA 0.204 4.524 4.320 0.000 0.000 0.217 88 A C 2.847 180.329 177.584 -0.171 0.000 1.186 88 A CA 2.704 54.662 52.037 -0.132 0.000 0.624 88 A CB -0.807 18.116 19.000 -0.129 0.000 0.822 88 A HN 1.057 nan 8.150 nan 0.000 0.444 89 A N -0.562 122.101 122.820 -0.262 0.000 1.933 89 A HA 0.046 4.366 4.320 0.000 0.000 0.218 89 A C 2.378 179.868 177.584 -0.156 0.000 1.175 89 A CA 2.756 54.644 52.037 -0.249 0.000 0.628 89 A CB -0.908 17.870 19.000 -0.370 0.000 0.814 89 A HN 0.725 nan 8.150 nan 0.000 0.444 90 K N -0.445 119.873 120.400 -0.136 0.000 2.097 90 K HA 0.153 4.473 4.320 0.000 0.000 0.206 90 K C 2.321 178.879 176.600 -0.070 0.000 1.049 90 K CA 1.880 58.114 56.287 -0.089 0.000 0.933 90 K CB -1.472 30.984 32.500 -0.073 0.000 0.717 90 K HN 0.992 nan 8.250 nan 0.000 0.442 91 A N 0.866 123.643 122.820 -0.072 0.000 2.076 91 A HA -0.205 4.115 4.320 0.000 0.000 0.220 91 A C 2.035 179.586 177.584 -0.055 0.000 1.160 91 A CA 1.744 53.747 52.037 -0.057 0.000 0.653 91 A CB -0.203 18.764 19.000 -0.056 0.000 0.801 91 A HN 0.729 nan 8.150 nan 0.000 0.455 92 Q N -1.664 118.096 119.800 -0.067 0.000 2.188 92 Q HA 0.348 4.688 4.340 0.000 0.000 0.212 92 Q C 0.824 176.793 176.000 -0.051 0.000 0.846 92 Q CA 0.154 55.922 55.803 -0.058 0.000 0.989 92 Q CB 0.423 29.120 28.738 -0.068 0.000 1.114 92 Q HN 0.748 nan 8.270 nan 0.000 0.488 93 G N 1.545 110.314 108.800 -0.051 0.000 2.258 93 G HA2 -0.281 3.679 3.960 0.000 0.000 0.274 93 G HA3 -0.281 3.679 3.960 0.000 0.000 0.274 93 G C -0.145 174.727 174.900 -0.047 0.000 1.021 93 G CA 0.311 45.385 45.100 -0.044 0.000 0.798 93 G HN 0.285 nan 8.290 nan 0.000 0.507 94 L N 0.654 121.838 121.223 -0.065 0.000 2.325 94 L HA 0.658 4.998 4.340 0.000 0.000 0.278 94 L C 0.935 177.758 176.870 -0.078 0.000 1.023 94 L CA -0.611 54.189 54.840 -0.067 0.000 0.811 94 L CB 1.993 44.005 42.059 -0.079 0.000 1.249 94 L HN 0.289 nan 8.230 nan 0.000 0.431 95 S N 1.379 117.044 115.700 -0.057 0.000 2.545 95 S HA 0.783 5.253 4.470 0.000 0.000 0.275 95 S C -0.237 174.328 174.600 -0.060 0.000 1.299 95 S CA -0.593 57.576 58.200 -0.052 0.000 1.048 95 S CB 1.514 64.698 63.200 -0.028 0.000 0.938 95 S HN 0.781 nan 8.310 nan 0.000 0.496 96 A N 2.267 125.044 122.820 -0.071 0.000 2.475 96 A HA 0.973 5.293 4.320 0.000 0.000 0.301 96 A C 0.056 177.664 177.584 0.040 0.000 1.059 96 A CA -0.419 51.583 52.037 -0.058 0.000 0.710 96 A CB 1.640 20.450 19.000 -0.317 0.000 1.288 96 A HN 1.522 nan 8.150 nan 0.000 0.408 97 G N 0.198 109.088 108.800 0.149 0.000 2.682 97 G HA2 0.674 4.634 3.960 0.000 0.000 0.290 97 G HA3 0.674 4.634 3.960 0.000 0.000 0.290 97 G C -1.466 173.521 174.900 0.146 0.000 1.425 97 G CA -0.842 44.332 45.100 0.123 0.000 0.807 97 G HN 0.790 nan 8.290 nan 0.000 0.482 98 R N -0.733 119.814 120.500 0.079 0.000 2.686 98 R HA 0.691 5.031 4.340 0.000 0.000 0.286 98 R C -1.106 175.217 176.300 0.037 0.000 0.969 98 R CA -0.700 55.423 56.100 0.038 0.000 0.898 98 R CB 2.610 32.927 30.300 0.028 0.000 1.183 98 R HN 0.372 nan 8.270 nan 0.000 0.456 99 I N 2.742 123.318 120.570 0.011 0.000 2.498 99 I HA 0.210 4.380 4.170 0.000 0.000 0.290 99 I C -0.671 175.412 176.117 -0.057 0.000 1.032 99 I CA -1.303 60.007 61.300 0.016 0.000 1.073 99 I CB 2.162 40.158 38.000 -0.005 0.000 1.251 99 I HN 0.364 nan 8.210 nan 0.000 0.426 100 L N 6.928 128.079 121.223 -0.119 0.000 2.499 100 L HA 0.116 4.456 4.340 0.000 0.000 0.273 100 L C 0.343 177.069 176.870 -0.239 0.000 1.195 100 L CA 0.803 55.436 54.840 -0.345 0.000 0.882 100 L CB 1.152 42.720 42.059 -0.818 0.000 1.133 100 L HN 0.506 nan 8.230 nan 0.000 0.483 101 V N 4.401 124.173 119.914 -0.236 0.000 2.484 101 V HA 0.561 4.681 4.120 0.000 0.000 0.236 101 V C 0.614 176.608 176.094 -0.166 0.000 1.062 101 V CA 0.837 63.038 62.300 -0.165 0.000 1.081 101 V CB -0.165 31.574 31.823 -0.140 0.000 0.751 101 V HN 0.973 nan 8.190 nan 0.000 0.484 102 A N -1.858 120.834 122.820 -0.213 0.000 2.594 102 A HA 0.586 4.906 4.320 0.000 0.000 0.296 102 A C -2.247 175.221 177.584 -0.194 0.000 1.056 102 A CA -0.622 51.333 52.037 -0.135 0.000 0.693 102 A CB 0.492 19.465 19.000 -0.046 0.000 1.278 102 A HN 0.223 nan 8.150 nan 0.000 0.408 103 W N 1.153 122.439 121.300 -0.023 0.000 2.376 103 W HA 0.643 5.303 4.660 0.000 0.000 0.322 103 W C 0.340 176.860 176.519 0.002 0.000 1.160 103 W CA 0.217 57.564 57.345 0.003 0.000 1.218 103 W CB 2.020 31.493 29.460 0.021 0.000 1.205 103 W HN 0.642 nan 8.180 nan 0.000 0.559 104 S N 1.640 117.502 115.700 0.270 0.000 2.541 104 S HA 0.308 4.778 4.470 0.000 0.000 0.280 104 S C -1.378 173.309 174.600 0.145 0.000 1.112 104 S CA -1.033 57.260 58.200 0.155 0.000 0.925 104 S CB 1.639 64.891 63.200 0.087 0.000 1.067 104 S HN 0.311 nan 8.310 nan 0.000 0.479 105 D N 2.573 123.032 120.400 0.098 0.000 2.280 105 D HA 0.509 5.149 4.640 0.000 0.000 0.236 105 D C -0.483 175.851 176.300 0.056 0.000 1.082 105 D CA -0.159 53.886 54.000 0.075 0.000 0.834 105 D CB 1.280 42.111 40.800 0.052 0.000 1.100 105 D HN 0.284 nan 8.370 nan 0.000 0.486 106 L N 0.679 121.935 121.223 0.054 0.000 2.235 106 L HA 0.548 4.888 4.340 0.000 0.000 0.260 106 L C 0.590 177.480 176.870 0.034 0.000 1.025 106 L CA -0.902 53.962 54.840 0.040 0.000 0.836 106 L CB 2.023 44.106 42.059 0.041 0.000 1.395 106 L HN 0.303 nan 8.230 nan 0.000 0.443 107 T N -1.943 112.626 114.554 0.026 0.000 2.908 107 T HA 0.746 5.096 4.350 0.000 0.000 0.290 107 T C -0.385 174.327 174.700 0.020 0.000 1.034 107 T CA -0.795 61.318 62.100 0.021 0.000 1.010 107 T CB 1.851 70.728 68.868 0.015 0.000 1.068 107 T HN 0.689 nan 8.240 nan 0.000 0.481 108 A N 2.779 125.610 122.820 0.018 0.000 2.409 108 A HA 0.520 4.840 4.320 0.000 0.000 0.267 108 A C 0.510 178.102 177.584 0.013 0.000 1.127 108 A CA -0.650 51.397 52.037 0.016 0.000 0.795 108 A CB -0.469 18.540 19.000 0.015 0.000 1.061 108 A HN 0.969 nan 8.150 nan 0.000 0.502 109 D N 1.410 121.818 120.400 0.013 0.000 2.447 109 D HA 0.052 4.692 4.640 0.000 0.000 0.265 109 D C 0.920 177.227 176.300 0.011 0.000 1.250 109 D CA -0.135 53.872 54.000 0.011 0.000 1.046 109 D CB 0.201 41.008 40.800 0.011 0.000 1.095 109 D HN 0.606 nan 8.370 nan 0.000 0.555 110 E N -0.886 119.320 120.200 0.010 0.000 2.077 110 E HA -0.156 4.194 4.350 0.000 0.000 0.193 110 E C 1.875 178.483 176.600 0.013 0.000 0.989 110 E CA 1.038 57.444 56.400 0.011 0.000 0.800 110 E CB 0.003 29.709 29.700 0.009 0.000 0.746 110 E HN 0.317 nan 8.360 nan 0.000 0.452 111 V N 0.968 120.890 119.914 0.013 0.000 2.261 111 V HA -0.244 3.876 4.120 0.000 0.000 0.246 111 V C 2.415 178.519 176.094 0.017 0.000 1.047 111 V CA 1.674 63.983 62.300 0.015 0.000 1.015 111 V CB -0.505 31.327 31.823 0.015 0.000 0.642 111 V HN 0.356 nan 8.190 nan 0.000 0.446 112 L N 0.535 121.768 121.223 0.016 0.000 2.141 112 L HA -0.006 4.334 4.340 0.000 0.000 0.209 112 L C 2.390 179.270 176.870 0.016 0.000 1.094 112 L CA 2.097 56.947 54.840 0.016 0.000 0.763 112 L CB -0.843 41.226 42.059 0.016 0.000 0.908 112 L HN 0.227 nan 8.230 nan 0.000 0.437 113 A N -0.527 122.302 122.820 0.015 0.000 1.902 113 A HA -0.074 4.246 4.320 0.000 0.000 0.217 113 A C 2.354 179.949 177.584 0.018 0.000 1.181 113 A CA 1.515 53.560 52.037 0.014 0.000 0.623 113 A CB -1.557 17.450 19.000 0.011 0.000 0.818 113 A HN 0.496 nan 8.150 nan 0.000 0.443 114 G N -0.381 108.431 108.800 0.021 0.000 2.446 114 G HA2 -0.162 3.798 3.960 0.000 0.000 0.217 114 G HA3 -0.162 3.798 3.960 0.000 0.000 0.217 114 G C 1.522 176.448 174.900 0.042 0.000 1.168 114 G CA 1.394 46.511 45.100 0.028 0.000 0.771 114 G HN 0.341 nan 8.290 nan 0.000 0.551 115 V N 0.908 120.845 119.914 0.038 0.000 2.287 115 V HA -0.107 4.013 4.120 0.000 0.000 0.248 115 V C 2.691 178.809 176.094 0.040 0.000 1.053 115 V CA 1.487 63.814 62.300 0.045 0.000 1.027 115 V CB -0.378 31.459 31.823 0.023 0.000 0.646 115 V HN 0.335 nan 8.190 nan 0.000 0.447 116 L N 0.174 121.410 121.223 0.020 0.000 2.592 116 L HA 0.316 4.656 4.340 0.000 0.000 0.227 116 L C 1.611 178.494 176.870 0.022 0.000 1.127 116 L CA 0.652 55.495 54.840 0.005 0.000 0.884 116 L CB -0.577 41.482 42.059 0.000 0.000 1.065 116 L HN 0.565 nan 8.230 nan 0.000 0.457 117 G N 1.700 110.522 108.800 0.037 0.000 2.323 117 G HA2 -0.236 3.724 3.960 0.000 0.000 0.292 117 G HA3 -0.236 3.724 3.960 0.000 0.000 0.292 117 G C 0.105 175.011 174.900 0.010 0.000 1.040 117 G CA 0.514 45.633 45.100 0.031 0.000 0.942 117 G HN 0.302 nan 8.290 nan 0.000 0.506 118 V N -3.896 116.021 119.914 0.006 0.000 3.019 118 V HA 0.821 4.941 4.120 0.000 0.000 0.317 118 V C 0.221 176.315 176.094 0.000 0.000 1.094 118 V CA -1.650 60.648 62.300 -0.003 0.000 1.000 118 V CB 1.877 33.696 31.823 -0.007 0.000 1.060 118 V HN 0.057 nan 8.190 nan 0.000 0.443 119 D N 1.358 121.756 120.400 -0.004 0.000 2.443 119 D HA 0.250 4.890 4.640 0.000 0.000 0.239 119 D C 0.232 176.533 176.300 0.002 0.000 1.136 119 D CA 0.131 54.130 54.000 -0.001 0.000 0.879 119 D CB 1.383 42.180 40.800 -0.004 0.000 1.195 119 D HN 0.538 nan 8.370 nan 0.000 0.443 120 V N 1.797 121.713 119.914 0.004 0.000 2.617 120 V HA 0.289 4.409 4.120 0.000 0.000 0.304 120 V C 1.662 177.759 176.094 0.004 0.000 1.040 120 V CA 1.352 63.655 62.300 0.005 0.000 1.149 120 V CB 0.483 32.309 31.823 0.005 0.000 0.914 120 V HN 0.941 nan 8.190 nan 0.000 0.487 121 G N 3.346 112.150 108.800 0.006 0.000 2.175 121 G HA2 -0.102 3.858 3.960 0.000 0.000 0.244 121 G HA3 -0.102 3.858 3.960 0.000 0.000 0.244 121 G C 0.415 175.319 174.900 0.006 0.000 0.982 121 G CA 0.165 45.268 45.100 0.006 0.000 0.641 121 G HN 1.550 nan 8.290 nan 0.000 0.527 122 A N 1.310 124.133 122.820 0.005 0.000 2.445 122 A HA 0.638 4.958 4.320 0.000 0.000 0.242 122 A C -1.287 176.303 177.584 0.010 0.000 1.075 122 A CA -0.377 51.662 52.037 0.003 0.000 0.777 122 A CB 0.253 19.253 19.000 -0.001 0.000 1.013 122 A HN 0.272 nan 8.150 nan 0.000 0.493 123 P HA 0.313 nan 4.420 nan 0.000 0.275 123 P C -0.878 176.443 177.300 0.034 0.000 1.227 123 P CA 0.006 63.118 63.100 0.020 0.000 0.781 123 P CB 0.988 32.697 31.700 0.015 0.000 0.906 124 V N 4.513 124.455 119.914 0.046 0.000 2.540 124 V HA 0.289 4.409 4.120 0.000 0.000 0.302 124 V C -0.054 176.093 176.094 0.089 0.000 1.035 124 V CA -0.768 61.572 62.300 0.066 0.000 0.873 124 V CB 1.830 33.685 31.823 0.053 0.000 0.992 124 V HN 0.392 nan 8.190 nan 0.000 0.428 125 L N 4.785 126.084 121.223 0.125 0.000 2.287 125 L HA 0.580 4.920 4.340 0.000 0.000 0.287 125 L C -0.277 176.710 176.870 0.195 0.000 1.022 125 L CA 0.276 55.221 54.840 0.174 0.000 0.814 125 L CB 1.480 43.657 42.059 0.196 0.000 1.217 125 L HN 0.814 nan 8.230 nan 0.000 0.420 126 Q N 4.105 124.024 119.800 0.198 0.000 2.316 126 Q HA 0.546 4.886 4.340 0.000 0.000 0.264 126 Q C -1.775 174.291 176.000 0.111 0.000 0.987 126 Q CA -0.866 55.010 55.803 0.122 0.000 0.852 126 Q CB 1.887 30.665 28.738 0.067 0.000 1.287 126 Q HN 0.701 nan 8.270 nan 0.000 0.448 127 L N 3.454 124.645 121.223 -0.054 0.000 2.325 127 L HA 0.483 4.823 4.340 0.000 0.000 0.281 127 L C -1.380 175.328 176.870 -0.271 0.000 1.004 127 L CA 0.084 54.703 54.840 -0.369 0.000 0.823 127 L CB 1.796 43.564 42.059 -0.484 0.000 1.236 127 L HN 0.683 nan 8.230 nan 0.000 0.415 128 E N 5.373 125.391 120.200 -0.302 0.000 2.158 128 E HA 0.626 4.976 4.350 0.000 0.000 0.271 128 E C -0.990 175.464 176.600 -0.243 0.000 0.911 128 E CA -0.683 55.589 56.400 -0.213 0.000 0.767 128 E CB 1.664 31.270 29.700 -0.156 0.000 1.120 128 E HN 0.523 nan 8.360 nan 0.000 0.405 129 R N 1.114 121.495 120.500 -0.197 0.000 2.740 129 R HA 0.494 4.834 4.340 0.000 0.000 0.273 129 R C -1.267 174.940 176.300 -0.155 0.000 0.998 129 R CA -0.963 55.033 56.100 -0.174 0.000 0.900 129 R CB 2.327 32.539 30.300 -0.148 0.000 1.223 129 R HN 0.352 nan 8.270 nan 0.000 0.466 130 V N 3.401 123.240 119.914 -0.125 0.000 2.547 130 V HA 0.546 4.666 4.120 0.000 0.000 0.299 130 V C -0.809 175.222 176.094 -0.104 0.000 1.040 130 V CA -0.656 61.574 62.300 -0.117 0.000 0.913 130 V CB 1.371 33.145 31.823 -0.082 0.000 0.992 130 V HN 0.552 nan 8.190 nan 0.000 0.449 131 L N 6.461 127.599 121.223 -0.141 0.000 2.295 131 L HA 0.699 5.039 4.340 0.000 0.000 0.285 131 L C 0.254 177.139 176.870 0.025 0.000 1.035 131 L CA -0.305 54.447 54.840 -0.146 0.000 0.806 131 L CB 1.829 43.592 42.059 -0.494 0.000 1.214 131 L HN 0.916 nan 8.230 nan 0.000 0.426 132 T N -1.165 113.479 114.554 0.151 0.000 2.907 132 T HA 0.716 5.066 4.350 0.000 0.000 0.292 132 T C -0.394 174.422 174.700 0.194 0.000 1.043 132 T CA -0.660 61.525 62.100 0.141 0.000 1.003 132 T CB 2.229 71.145 68.868 0.079 0.000 1.084 132 T HN 0.447 nan 8.240 nan 0.000 0.483 133 T N 1.841 116.467 114.554 0.121 0.000 2.971 133 T HA 0.477 4.827 4.350 0.000 0.000 0.304 133 T C -0.692 174.025 174.700 0.028 0.000 1.038 133 T CA -0.339 61.795 62.100 0.058 0.000 1.007 133 T CB 1.355 70.246 68.868 0.038 0.000 1.055 133 T HN 0.995 nan 8.240 nan 0.000 0.451 134 D N 1.945 122.350 120.400 0.007 0.000 2.686 134 D HA -0.180 4.460 4.640 0.000 0.000 0.235 134 D C 1.299 177.605 176.300 0.010 0.000 1.160 134 D CA 2.448 56.450 54.000 0.002 0.000 0.645 134 D CB -1.204 39.593 40.800 -0.004 0.000 1.039 134 D HN 1.302 nan 8.370 nan 0.000 0.423 135 G N -2.049 106.761 108.800 0.016 0.000 2.184 135 G HA2 -0.189 3.771 3.960 0.000 0.000 0.264 135 G HA3 -0.189 3.771 3.960 0.000 0.000 0.264 135 G C 0.477 175.389 174.900 0.019 0.000 0.975 135 G CA 0.908 46.018 45.100 0.015 0.000 0.642 135 G HN 1.599 nan 8.290 nan 0.000 0.536 136 V N -2.513 117.417 119.914 0.028 0.000 2.715 136 V HA 0.920 5.040 4.120 0.000 0.000 0.310 136 V C 0.256 176.376 176.094 0.044 0.000 1.054 136 V CA -1.822 60.496 62.300 0.030 0.000 0.928 136 V CB 1.785 33.624 31.823 0.027 0.000 1.007 136 V HN 0.243 nan 8.190 nan 0.000 0.437 137 R N 2.672 123.193 120.500 0.035 0.000 2.490 137 R HA 0.505 4.845 4.340 0.000 0.000 0.280 137 R C 0.383 176.718 176.300 0.058 0.000 1.077 137 R CA -0.164 55.958 56.100 0.036 0.000 1.065 137 R CB 1.489 31.796 30.300 0.013 0.000 1.003 137 R HN 0.772 nan 8.270 nan 0.000 0.470 138 V N 0.391 120.351 119.914 0.078 0.000 3.090 138 V HA 0.307 4.427 4.120 0.000 0.000 0.237 138 V C 0.893 177.061 176.094 0.122 0.000 1.209 138 V CA 1.041 63.425 62.300 0.140 0.000 1.209 138 V CB 0.748 32.712 31.823 0.235 0.000 0.971 138 V HN 0.896 nan 8.190 nan 0.000 0.477 139 G N -0.102 108.685 108.800 -0.022 0.000 2.673 139 G HA2 0.562 4.522 3.960 0.000 0.000 0.292 139 G HA3 0.562 4.522 3.960 0.000 0.000 0.292 139 G C -2.414 172.326 174.900 -0.267 0.000 1.450 139 G CA -0.511 44.455 45.100 -0.225 0.000 0.837 139 G HN 0.004 nan 8.290 nan 0.000 0.505 140 L N 0.561 121.610 121.223 -0.289 0.000 2.287 140 L HA 0.685 5.025 4.340 0.000 0.000 0.287 140 L C -0.020 176.683 176.870 -0.278 0.000 1.022 140 L CA -0.656 54.048 54.840 -0.227 0.000 0.814 140 L CB 1.485 43.454 42.059 -0.150 0.000 1.217 140 L HN 0.605 nan 8.230 nan 0.000 0.420 141 E N 3.049 123.101 120.200 -0.248 0.000 2.113 141 E HA 0.425 4.775 4.350 0.000 0.000 0.273 141 E C -1.256 175.251 176.600 -0.155 0.000 0.924 141 E CA -0.438 55.830 56.400 -0.219 0.000 0.764 141 E CB 0.984 30.554 29.700 -0.217 0.000 1.104 141 E HN 0.665 nan 8.360 nan 0.000 0.406 142 T N 3.647 118.130 114.554 -0.118 0.000 2.842 142 T HA 0.269 4.619 4.350 0.000 0.000 0.308 142 T C -0.605 174.061 174.700 -0.056 0.000 1.041 142 T CA -0.573 61.475 62.100 -0.088 0.000 0.964 142 T CB 1.303 70.129 68.868 -0.069 0.000 0.972 142 T HN 0.266 nan 8.240 nan 0.000 0.460 143 T N 4.482 119.003 114.554 -0.055 0.000 2.758 143 T HA 0.363 4.713 4.350 0.000 0.000 0.285 143 T C 0.076 174.778 174.700 0.003 0.000 0.981 143 T CA -0.775 61.314 62.100 -0.018 0.000 0.965 143 T CB 0.842 69.701 68.868 -0.015 0.000 0.927 143 T HN 0.338 nan 8.240 nan 0.000 0.448 144 K N 3.437 123.849 120.400 0.019 0.000 2.240 144 K HA 0.561 4.881 4.320 0.000 0.000 0.271 144 K C -0.729 175.905 176.600 0.057 0.000 1.018 144 K CA -0.505 55.806 56.287 0.040 0.000 0.874 144 K CB 1.137 33.655 32.500 0.030 0.000 1.098 144 K HN 0.432 nan 8.250 nan 0.000 0.458 145 L N 4.778 126.058 121.223 0.095 0.000 2.346 145 L HA 0.450 4.790 4.340 0.000 0.000 0.274 145 L C -2.205 174.772 176.870 0.178 0.000 1.007 145 L CA -2.541 52.397 54.840 0.164 0.000 0.818 145 L CB 1.858 44.021 42.059 0.174 0.000 1.284 145 L HN 0.432 nan 8.230 nan 0.000 0.424 146 P HA 0.037 nan 4.420 nan 0.000 0.269 146 P C 0.305 177.654 177.300 0.081 0.000 1.263 146 P CA -0.084 63.061 63.100 0.074 0.000 0.813 146 P CB 1.309 33.008 31.700 -0.002 0.000 0.868 147 A N 4.390 127.260 122.820 0.084 0.000 1.978 147 A HA -0.227 4.093 4.320 0.000 0.000 0.220 147 A C 2.173 179.760 177.584 0.006 0.000 1.170 147 A CA 1.318 53.411 52.037 0.093 0.000 0.636 147 A CB -1.067 17.971 19.000 0.063 0.000 0.810 147 A HN 0.524 nan 8.150 nan 0.000 0.448 148 Q N 0.269 120.038 119.800 -0.051 0.000 2.234 148 Q HA -0.189 4.151 4.340 0.000 0.000 0.206 148 Q C 1.950 177.835 176.000 -0.192 0.000 0.980 148 Q CA 1.568 57.315 55.803 -0.094 0.000 0.869 148 Q CB -0.276 28.413 28.738 -0.083 0.000 0.912 148 Q HN 0.732 nan 8.270 nan 0.000 0.436 149 R N -0.919 119.360 120.500 -0.368 0.000 2.189 149 R HA -0.083 4.257 4.340 0.000 0.000 0.218 149 R C 0.209 176.044 176.300 -0.775 0.000 1.074 149 R CA 0.708 56.382 56.100 -0.709 0.000 0.991 149 R CB 0.239 29.831 30.300 -1.180 0.000 0.883 149 R HN 0.236 nan 8.270 nan 0.000 0.457 150 Y N 0.601 120.883 120.300 -0.030 0.000 2.473 150 Y HA 0.311 4.861 4.550 0.000 0.000 0.345 150 Y C -2.269 173.613 175.900 -0.030 0.000 0.932 150 Y CA -3.455 54.627 58.100 -0.029 0.000 1.124 150 Y CB 0.134 38.577 38.460 -0.028 0.000 1.162 150 Y HN -0.091 nan 8.280 nan 0.000 0.629 151 P HA 0.090 nan 4.420 nan 0.000 0.265 151 P C 1.131 178.451 177.300 0.033 0.000 1.193 151 P CA 1.423 64.536 63.100 0.023 0.000 0.765 151 P CB 1.098 32.797 31.700 -0.001 0.000 0.823 152 G N 1.919 110.722 108.800 0.005 0.000 2.184 152 G HA2 -0.340 3.620 3.960 0.000 0.000 0.264 152 G HA3 -0.340 3.620 3.960 0.000 0.000 0.264 152 G C 0.631 175.527 174.900 -0.005 0.000 0.975 152 G CA 0.330 45.427 45.100 -0.006 0.000 0.642 152 G HN 0.556 nan 8.290 nan 0.000 0.536 153 L N 0.699 121.922 121.223 0.001 0.000 2.017 153 L HA 0.169 4.509 4.340 0.000 0.000 0.208 153 L C 2.698 179.497 176.870 -0.119 0.000 1.073 153 L CA 2.958 57.804 54.840 0.010 0.000 0.745 153 L CB -0.410 41.659 42.059 0.016 0.000 0.894 153 L HN 0.382 nan 8.230 nan 0.000 0.432 154 R N -0.918 119.342 120.500 -0.399 0.000 2.115 154 R HA -0.169 4.171 4.340 0.000 0.000 0.230 154 R C 1.913 177.927 176.300 -0.476 0.000 1.111 154 R CA 1.551 57.103 56.100 -0.913 0.000 0.976 154 R CB 0.021 29.782 30.300 -0.898 0.000 0.870 154 R HN 0.411 nan 8.270 nan 0.000 0.445 155 E N -1.133 118.935 120.200 -0.220 0.000 2.122 155 E HA -0.064 4.286 4.350 0.000 0.000 0.190 155 E C 1.733 178.322 176.600 -0.019 0.000 0.977 155 E CA 1.701 58.038 56.400 -0.106 0.000 0.820 155 E CB 0.290 29.948 29.700 -0.071 0.000 0.770 155 E HN 0.491 nan 8.360 nan 0.000 0.462 156 T N -2.044 112.527 114.554 0.029 0.000 3.000 156 T HA 0.116 4.466 4.350 0.000 0.000 0.248 156 T C 0.481 175.274 174.700 0.156 0.000 1.034 156 T CA -0.477 61.671 62.100 0.080 0.000 1.060 156 T CB -0.307 68.608 68.868 0.079 0.000 0.983 156 T HN 0.036 nan 8.240 nan 0.000 0.482 157 F N 4.093 124.092 119.950 0.082 0.000 2.529 157 F HA 0.407 4.934 4.527 -0.000 0.000 0.365 157 F C 0.118 176.018 175.800 0.166 0.000 1.102 157 F CA -1.771 56.317 58.000 0.148 0.000 1.271 157 F CB 0.453 39.596 39.000 0.239 0.000 1.120 157 F HN 0.006 nan 8.300 nan 0.000 0.579 158 D N 5.661 125.734 120.400 -0.545 0.000 2.359 158 D HA -0.016 4.624 4.640 0.000 0.000 0.250 158 D C 1.402 176.985 176.300 -1.195 0.000 1.264 158 D CA 0.056 53.654 54.000 -0.671 0.000 0.911 158 D CB 0.000 40.562 40.800 -0.397 0.000 1.056 158 D HN 0.685 nan 8.370 nan 0.000 0.499 159 H N 2.160 120.841 119.070 -0.649 0.000 2.545 159 H HA -0.004 4.552 4.556 0.000 0.000 0.282 159 H C 0.440 175.585 175.328 -0.305 0.000 1.020 159 H CA 0.527 56.275 56.048 -0.501 0.000 1.243 159 H CB 0.199 29.871 29.762 -0.150 0.000 1.377 159 H HN 0.520 nan 8.280 nan 0.000 0.581 160 E N 0.956 120.933 120.200 -0.373 0.000 2.371 160 E HA 0.195 4.545 4.350 0.000 0.000 0.194 160 E C 0.981 177.519 176.600 -0.103 0.000 1.012 160 E CA 0.178 56.486 56.400 -0.153 0.000 0.860 160 E CB 0.407 30.012 29.700 -0.158 0.000 0.811 160 E HN 0.513 nan 8.360 nan 0.000 0.502 161 A N 0.997 123.711 122.820 -0.178 0.000 2.239 161 A HA 0.327 4.647 4.320 0.000 0.000 0.303 161 A C 0.143 177.828 177.584 0.169 0.000 1.114 161 A CA -0.478 51.548 52.037 -0.018 0.000 0.871 161 A CB 0.941 19.924 19.000 -0.028 0.000 1.201 161 A HN 0.056 nan 8.150 nan 0.000 0.506 162 S N -0.672 115.144 115.700 0.193 0.000 2.488 162 S HA 0.137 4.607 4.470 0.000 0.000 0.278 162 S C 0.971 175.780 174.600 0.348 0.000 1.259 162 S CA -0.450 57.871 58.200 0.203 0.000 1.061 162 S CB -0.190 63.085 63.200 0.125 0.000 0.910 162 S HN 0.806 nan 8.310 nan 0.000 0.491 163 L N 7.344 128.741 121.223 0.290 0.000 2.141 163 L HA 0.059 4.399 4.340 0.000 0.000 0.209 163 L C 1.442 178.436 176.870 0.207 0.000 1.094 163 L CA 1.882 56.756 54.840 0.057 0.000 0.763 163 L CB -0.888 41.150 42.059 -0.034 0.000 0.908 163 L HN 0.815 nan 8.230 nan 0.000 0.437 164 Y N -0.073 120.214 120.300 -0.022 0.000 2.145 164 Y HA -0.138 4.411 4.550 -0.000 0.000 0.286 164 Y C 2.637 178.581 175.900 0.074 0.000 1.145 164 Y CA 0.765 58.833 58.100 -0.053 0.000 1.148 164 Y CB -1.469 36.766 38.460 -0.374 0.000 0.981 164 Y HN 0.285 nan 8.280 nan 0.000 0.507 165 A N 0.032 122.991 122.820 0.232 0.000 1.883 165 A HA -0.278 4.042 4.320 0.000 0.000 0.217 165 A C 2.212 179.901 177.584 0.176 0.000 1.186 165 A CA 2.104 54.250 52.037 0.181 0.000 0.624 165 A CB -0.744 18.346 19.000 0.150 0.000 0.822 165 A HN 0.397 nan 8.150 nan 0.000 0.444 166 E N 0.278 120.586 120.200 0.180 0.000 2.085 166 E HA -0.163 4.187 4.350 0.000 0.000 0.194 166 E C 1.681 178.330 176.600 0.081 0.000 0.994 166 E CA 1.646 58.124 56.400 0.129 0.000 0.801 166 E CB -0.438 29.296 29.700 0.056 0.000 0.743 166 E HN 0.643 nan 8.360 nan 0.000 0.453 167 I N -0.031 120.584 120.570 0.075 0.000 2.226 167 I HA -0.245 3.925 4.170 0.000 0.000 0.245 167 I C 2.771 178.967 176.117 0.133 0.000 1.100 167 I CA 1.301 62.657 61.300 0.093 0.000 1.374 167 I CB -0.286 37.764 38.000 0.083 0.000 1.057 167 I HN 0.104 nan 8.210 nan 0.000 0.413 168 R N 0.822 121.434 120.500 0.187 0.000 2.096 168 R HA -0.187 4.153 4.340 0.000 0.000 0.235 168 R C 2.525 178.889 176.300 0.107 0.000 1.127 168 R CA 1.807 57.998 56.100 0.152 0.000 0.968 168 R CB -0.178 30.230 30.300 0.181 0.000 0.861 168 R HN 0.455 nan 8.270 nan 0.000 0.440 169 S N -0.191 115.575 115.700 0.109 0.000 2.442 169 S HA -0.109 4.361 4.470 0.000 0.000 0.236 169 S C 1.651 176.298 174.600 0.079 0.000 1.007 169 S CA 0.784 59.039 58.200 0.091 0.000 0.965 169 S CB -0.119 63.141 63.200 0.100 0.000 0.773 169 S HN 0.362 nan 8.310 nan 0.000 0.504 170 R N 0.458 121.010 120.500 0.087 0.000 2.310 170 R HA 0.286 4.626 4.340 0.000 0.000 0.202 170 R C 1.420 177.751 176.300 0.052 0.000 0.933 170 R CA 0.459 56.607 56.100 0.079 0.000 1.054 170 R CB -0.080 30.292 30.300 0.120 0.000 0.985 170 R HN 0.605 nan 8.270 nan 0.000 0.489 171 G N 0.982 109.810 108.800 0.047 0.000 2.141 171 G HA2 -0.240 3.720 3.960 0.000 0.000 0.231 171 G HA3 -0.240 3.720 3.960 0.000 0.000 0.231 171 G C 0.045 174.949 174.900 0.007 0.000 0.984 171 G CA -0.448 44.667 45.100 0.025 0.000 0.660 171 G HN 0.227 nan 8.290 nan 0.000 0.525 172 I N 1.604 122.179 120.570 0.008 0.000 2.359 172 I HA 0.611 4.781 4.170 0.000 0.000 0.284 172 I C 0.637 176.709 176.117 -0.075 0.000 1.018 172 I CA -0.539 60.728 61.300 -0.055 0.000 1.173 172 I CB 1.635 39.598 38.000 -0.062 0.000 1.326 172 I HN 0.270 nan 8.210 nan 0.000 0.462 173 A N 6.595 129.377 122.820 -0.063 0.000 2.309 173 A HA 0.636 4.957 4.320 0.000 0.000 0.298 173 A C -0.660 176.880 177.584 -0.074 0.000 1.165 173 A CA -0.296 51.743 52.037 0.004 0.000 0.821 173 A CB 0.164 19.186 19.000 0.037 0.000 1.102 173 A HN 0.519 nan 8.150 nan 0.000 0.500 174 F N 2.057 121.976 119.950 -0.052 0.000 2.471 174 F HA 0.283 4.810 4.527 0.000 0.000 0.365 174 F C 1.436 177.231 175.800 -0.009 0.000 1.095 174 F CA 0.695 58.654 58.000 -0.069 0.000 1.174 174 F CB 1.225 40.139 39.000 -0.144 0.000 1.105 174 F HN 0.642 nan 8.300 nan 0.000 0.535 175 T N 1.830 116.465 114.554 0.135 0.000 3.019 175 T HA 0.150 4.500 4.350 0.000 0.000 0.247 175 T C 0.365 175.139 174.700 0.122 0.000 0.992 175 T CA -0.081 62.082 62.100 0.105 0.000 1.036 175 T CB 0.300 69.203 68.868 0.058 0.000 1.063 175 T HN 0.416 nan 8.240 nan 0.000 0.476 176 R N 1.988 122.589 120.500 0.168 0.000 2.604 176 R HA 0.511 4.851 4.340 0.000 0.000 0.281 176 R C -1.625 174.835 176.300 0.266 0.000 1.020 176 R CA -0.407 55.804 56.100 0.185 0.000 0.899 176 R CB 1.708 32.090 30.300 0.136 0.000 1.205 176 R HN 0.254 nan 8.270 nan 0.000 0.450 177 T N -0.185 114.494 114.554 0.209 0.000 2.876 177 T HA 0.592 4.942 4.350 0.000 0.000 0.289 177 T C -0.893 173.904 174.700 0.161 0.000 1.014 177 T CA -0.690 61.525 62.100 0.192 0.000 0.986 177 T CB 1.843 70.805 68.868 0.158 0.000 1.021 177 T HN 0.187 nan 8.240 nan 0.000 0.458 178 V N 3.133 123.141 119.914 0.157 0.000 2.409 178 V HA 0.436 4.556 4.120 0.000 0.000 0.290 178 V C -0.876 175.260 176.094 0.070 0.000 1.017 178 V CA -0.814 61.559 62.300 0.121 0.000 0.841 178 V CB 1.378 33.305 31.823 0.173 0.000 1.003 178 V HN 0.949 nan 8.190 nan 0.000 0.426 179 D N 2.942 123.362 120.400 0.033 0.000 2.168 179 D HA 0.538 5.178 4.640 0.000 0.000 0.246 179 D C 0.228 176.523 176.300 -0.008 0.000 1.050 179 D CA -0.033 53.964 54.000 -0.005 0.000 0.857 179 D CB 2.466 43.232 40.800 -0.057 0.000 1.169 179 D HN 0.648 nan 8.370 nan 0.000 0.453 180 T N -0.996 113.553 114.554 -0.007 0.000 2.859 180 T HA 0.736 5.086 4.350 0.000 0.000 0.281 180 T C 0.120 174.810 174.700 -0.017 0.000 1.005 180 T CA -0.794 61.304 62.100 -0.004 0.000 1.025 180 T CB 0.866 69.743 68.868 0.015 0.000 0.977 180 T HN 0.227 nan 8.240 nan 0.000 0.458 181 I N 2.497 123.064 120.570 -0.006 0.000 2.410 181 I HA 0.450 4.620 4.170 0.000 0.000 0.286 181 I C -0.584 175.584 176.117 0.086 0.000 1.009 181 I CA -0.746 60.567 61.300 0.023 0.000 1.111 181 I CB 1.634 39.619 38.000 -0.024 0.000 1.262 181 I HN 0.633 nan 8.210 nan 0.000 0.443 182 D N 3.418 123.891 120.400 0.120 0.000 2.423 182 D HA 0.405 5.045 4.640 0.000 0.000 0.235 182 D C -0.281 176.096 176.300 0.127 0.000 1.011 182 D CA -0.278 53.784 54.000 0.104 0.000 0.963 182 D CB 2.646 43.486 40.800 0.066 0.000 1.349 182 D HN 0.516 nan 8.370 nan 0.000 0.508 183 T N -1.870 112.719 114.554 0.058 0.000 2.899 183 T HA 0.755 5.105 4.350 0.000 0.000 0.284 183 T C -0.178 174.527 174.700 0.010 0.000 1.004 183 T CA -0.542 61.555 62.100 -0.003 0.000 1.043 183 T CB 1.646 70.486 68.868 -0.046 0.000 1.013 183 T HN 0.520 nan 8.240 nan 0.000 0.518 184 A N 1.390 124.206 122.820 -0.007 0.000 2.586 184 A HA 0.708 5.028 4.320 0.000 0.000 0.290 184 A C -1.573 176.006 177.584 -0.009 0.000 1.086 184 A CA -1.105 50.934 52.037 0.004 0.000 0.665 184 A CB 1.007 20.022 19.000 0.025 0.000 1.279 184 A HN 0.886 nan 8.150 nan 0.000 0.423 185 L N 1.066 122.286 121.223 -0.005 0.000 2.333 185 L HA 0.640 4.980 4.340 0.000 0.000 0.269 185 L C -2.293 174.575 176.870 -0.003 0.000 1.010 185 L CA -2.056 52.780 54.840 -0.007 0.000 0.818 185 L CB 2.376 44.430 42.059 -0.009 0.000 1.306 185 L HN 0.536 nan 8.230 nan 0.000 0.430 186 P HA 0.196 nan 4.420 nan 0.000 0.284 186 P C -1.417 175.879 177.300 -0.007 0.000 1.253 186 P CA -0.548 62.549 63.100 -0.005 0.000 0.800 186 P CB 0.804 32.500 31.700 -0.006 0.000 0.961 187 D N 1.217 121.612 120.400 -0.009 0.000 2.414 187 D HA 0.158 4.798 4.640 0.000 0.000 0.259 187 D C 1.361 177.655 176.300 -0.009 0.000 1.269 187 D CA -0.450 53.545 54.000 -0.008 0.000 1.028 187 D CB -0.180 40.615 40.800 -0.008 0.000 1.093 187 D HN 0.273 nan 8.370 nan 0.000 0.545 188 A N -0.214 122.600 122.820 -0.009 0.000 1.883 188 A HA -0.239 4.081 4.320 0.000 0.000 0.217 188 A C 2.236 179.813 177.584 -0.011 0.000 1.186 188 A CA 2.290 54.322 52.037 -0.009 0.000 0.624 188 A CB -0.843 18.153 19.000 -0.007 0.000 0.822 188 A HN 0.668 nan 8.150 nan 0.000 0.444 189 R N -0.193 120.299 120.500 -0.013 0.000 2.075 189 R HA -0.155 4.185 4.340 0.000 0.000 0.232 189 R C 2.022 178.309 176.300 -0.021 0.000 1.126 189 R CA 1.790 57.880 56.100 -0.017 0.000 0.963 189 R CB -0.313 29.976 30.300 -0.019 0.000 0.858 189 R HN 0.664 nan 8.270 nan 0.000 0.435 190 E N 0.008 120.195 120.200 -0.022 0.000 2.077 190 E HA -0.185 4.165 4.350 0.000 0.000 0.193 190 E C 1.968 178.556 176.600 -0.020 0.000 0.989 190 E CA 1.290 57.675 56.400 -0.026 0.000 0.800 190 E CB -0.132 29.553 29.700 -0.025 0.000 0.746 190 E HN 0.498 nan 8.360 nan 0.000 0.452 191 A N 1.371 124.183 122.820 -0.014 0.000 1.902 191 A HA -0.134 4.186 4.320 0.000 0.000 0.217 191 A C 2.372 179.950 177.584 -0.010 0.000 1.181 191 A CA 1.724 53.755 52.037 -0.010 0.000 0.623 191 A CB -0.665 18.331 19.000 -0.007 0.000 0.818 191 A HN 0.302 nan 8.150 nan 0.000 0.443 192 A N -0.274 122.538 122.820 -0.013 0.000 1.873 192 A HA -0.020 4.300 4.320 0.000 0.000 0.215 192 A C 2.140 179.715 177.584 -0.015 0.000 1.186 192 A CA 1.450 53.480 52.037 -0.012 0.000 0.616 192 A CB -0.634 18.359 19.000 -0.013 0.000 0.823 192 A HN 0.461 nan 8.150 nan 0.000 0.442 193 L N -0.890 120.320 121.223 -0.022 0.000 2.131 193 L HA -0.096 4.244 4.340 0.000 0.000 0.210 193 L C 1.587 178.443 176.870 -0.024 0.000 1.092 193 L CA 0.854 55.677 54.840 -0.028 0.000 0.759 193 L CB -0.257 41.777 42.059 -0.041 0.000 0.903 193 L HN 0.349 nan 8.230 nan 0.000 0.435 194 L N -0.939 120.273 121.223 -0.018 0.000 2.769 194 L HA 0.304 4.644 4.340 0.000 0.000 0.240 194 L C 1.243 178.113 176.870 0.001 0.000 1.163 194 L CA 0.148 54.983 54.840 -0.009 0.000 0.962 194 L CB 0.047 42.101 42.059 -0.009 0.000 1.258 194 L HN 0.334 nan 8.230 nan 0.000 0.513 195 G N 1.033 109.832 108.800 -0.002 0.000 2.225 195 G HA2 -0.261 3.699 3.960 0.000 0.000 0.267 195 G HA3 -0.261 3.699 3.960 0.000 0.000 0.267 195 G C 0.290 175.192 174.900 0.003 0.000 1.024 195 G CA 0.439 45.540 45.100 0.002 0.000 0.784 195 G HN 0.541 nan 8.290 nan 0.000 0.507 196 A N -0.734 122.087 122.820 0.001 0.000 2.373 196 A HA 0.907 5.227 4.320 0.000 0.000 0.291 196 A C 0.119 177.702 177.584 -0.001 0.000 1.171 196 A CA 0.293 52.331 52.037 0.002 0.000 0.922 196 A CB 1.112 20.114 19.000 0.004 0.000 1.400 196 A HN 0.921 nan 8.150 nan 0.000 0.474 197 D N -2.813 117.585 120.400 -0.002 0.000 2.585 197 D HA 0.566 5.207 4.640 0.000 0.000 0.254 197 D C 0.629 176.927 176.300 -0.005 0.000 1.067 197 D CA 0.042 54.040 54.000 -0.003 0.000 1.090 197 D CB 1.018 41.817 40.800 -0.003 0.000 1.408 197 D HN 0.515 nan 8.370 nan 0.000 0.554 198 A N -0.562 122.255 122.820 -0.005 0.000 2.076 198 A HA -0.136 4.184 4.320 0.000 0.000 0.220 198 A C 1.841 179.421 177.584 -0.007 0.000 1.160 198 A CA 1.097 53.130 52.037 -0.006 0.000 0.653 198 A CB -0.618 18.379 19.000 -0.005 0.000 0.801 198 A HN 0.499 nan 8.150 nan 0.000 0.455 199 R N -0.660 119.835 120.500 -0.008 0.000 2.334 199 R HA 0.068 4.408 4.340 0.000 0.000 0.216 199 R C -0.252 176.040 176.300 -0.013 0.000 0.905 199 R CA 0.163 56.257 56.100 -0.010 0.000 1.064 199 R CB 0.028 30.323 30.300 -0.009 0.000 1.046 199 R HN 0.312 nan 8.270 nan 0.000 0.508 200 T N 4.111 118.658 114.554 -0.011 0.000 2.829 200 T HA 0.090 4.440 4.350 0.000 0.000 0.293 200 T C -2.391 172.296 174.700 -0.021 0.000 0.970 200 T CA -0.930 61.163 62.100 -0.012 0.000 1.168 200 T CB 0.900 69.766 68.868 -0.003 0.000 0.911 200 T HN -0.040 nan 8.240 nan 0.000 0.535 201 P HA 0.229 nan 4.420 nan 0.000 0.271 201 P C -0.444 176.810 177.300 -0.077 0.000 1.220 201 P CA -0.191 62.867 63.100 -0.070 0.000 0.768 201 P CB 0.465 32.107 31.700 -0.097 0.000 0.848 202 M N 2.630 122.185 119.600 -0.075 0.000 2.602 202 M HA 0.437 4.917 4.480 0.000 0.000 0.312 202 M C -0.414 175.849 176.300 -0.061 0.000 1.181 202 M CA -0.795 54.496 55.300 -0.015 0.000 0.910 202 M CB 0.896 33.525 32.600 0.049 0.000 1.723 202 M HN 0.109 nan 8.290 nan 0.000 0.459 203 F N 2.062 122.123 119.950 0.184 0.000 2.410 203 F HA 0.460 4.986 4.527 -0.000 0.000 0.348 203 F C 0.037 175.950 175.800 0.189 0.000 1.106 203 F CA -0.587 57.548 58.000 0.225 0.000 1.163 203 F CB 0.802 40.050 39.000 0.413 0.000 1.129 203 F HN 0.330 nan 8.300 nan 0.000 0.516 204 L N 5.529 126.937 121.223 0.309 0.000 2.294 204 L HA 0.561 4.901 4.340 0.000 0.000 0.283 204 L C -1.486 175.477 176.870 0.154 0.000 1.015 204 L CA -0.517 54.432 54.840 0.182 0.000 0.831 204 L CB 0.516 42.635 42.059 0.099 0.000 1.217 204 L HN 0.397 nan 8.230 nan 0.000 0.420 205 L N 5.345 126.647 121.223 0.131 0.000 2.317 205 L HA 0.560 4.900 4.340 0.000 0.000 0.281 205 L C -0.188 176.698 176.870 0.026 0.000 1.024 205 L CA -0.053 54.812 54.840 0.042 0.000 0.810 205 L CB 1.547 43.607 42.059 0.001 0.000 1.240 205 L HN 0.575 nan 8.230 nan 0.000 0.427 206 N N 3.064 121.770 118.700 0.010 0.000 2.354 206 N HA 0.449 5.189 4.740 0.000 0.000 0.287 206 N C -1.122 174.396 175.510 0.013 0.000 1.016 206 N CA -0.582 52.476 53.050 0.013 0.000 0.871 206 N CB 2.712 41.208 38.487 0.016 0.000 1.299 206 N HN 0.490 nan 8.380 nan 0.000 0.482 207 R N 1.729 122.241 120.500 0.021 0.000 2.670 207 R HA 0.601 4.941 4.340 0.000 0.000 0.289 207 R C -1.475 174.831 176.300 0.009 0.000 0.965 207 R CA -0.558 55.560 56.100 0.031 0.000 0.899 207 R CB 1.256 31.594 30.300 0.062 0.000 1.173 207 R HN 0.180 nan 8.270 nan 0.000 0.456 208 V N 2.614 122.519 119.914 -0.015 0.000 2.495 208 V HA 0.455 4.575 4.120 0.000 0.000 0.298 208 V C -0.506 175.446 176.094 -0.236 0.000 1.031 208 V CA -0.667 61.538 62.300 -0.157 0.000 0.871 208 V CB 1.901 33.611 31.823 -0.188 0.000 0.988 208 V HN 0.826 nan 8.190 nan 0.000 0.432 209 S N 3.174 118.670 115.700 -0.339 0.000 2.503 209 S HA 0.835 5.305 4.470 0.000 0.000 0.301 209 S C -1.389 172.901 174.600 -0.516 0.000 1.087 209 S CA -0.480 57.596 58.200 -0.208 0.000 1.042 209 S CB 1.343 64.585 63.200 0.070 0.000 1.043 209 S HN 0.561 nan 8.310 nan 0.000 0.489 210 Y N 0.955 121.223 120.300 -0.054 0.000 2.499 210 Y HA 0.414 4.964 4.550 -0.000 0.000 0.347 210 Y C 0.295 176.107 175.900 -0.146 0.000 0.987 210 Y CA -1.205 56.838 58.100 -0.095 0.000 1.044 210 Y CB 1.218 39.652 38.460 -0.043 0.000 1.245 210 Y HN 0.686 nan 8.280 nan 0.000 0.461 211 D N -0.365 120.032 120.400 -0.006 0.000 2.507 211 D HA 0.023 4.663 4.640 0.000 0.000 0.280 211 D C 1.046 177.335 176.300 -0.018 0.000 1.219 211 D CA -0.429 53.517 54.000 -0.090 0.000 1.085 211 D CB 0.257 40.972 40.800 -0.143 0.000 1.134 211 D HN 0.561 nan 8.370 nan 0.000 0.583 212 Q N -0.568 119.214 119.800 -0.030 0.000 2.291 212 Q HA -0.126 4.214 4.340 0.000 0.000 0.205 212 Q C -0.104 175.889 176.000 -0.011 0.000 0.970 212 Q CA 1.287 57.083 55.803 -0.012 0.000 0.876 212 Q CB -0.351 28.380 28.738 -0.011 0.000 0.935 212 Q HN 0.505 nan 8.270 nan 0.000 0.455 213 D N 0.947 121.338 120.400 -0.016 0.000 2.342 213 D HA 0.052 4.692 4.640 0.000 0.000 0.221 213 D C -0.322 175.972 176.300 -0.010 0.000 1.101 213 D CA 0.156 54.147 54.000 -0.016 0.000 0.837 213 D CB 0.061 40.849 40.800 -0.021 0.000 0.938 213 D HN 0.149 nan 8.370 nan 0.000 0.508 214 D N 0.149 120.552 120.400 0.005 0.000 2.945 214 D HA -0.172 4.468 4.640 0.000 0.000 0.225 214 D C -0.648 175.710 176.300 0.097 0.000 1.158 214 D CA 0.279 54.288 54.000 0.014 0.000 0.805 214 D CB -1.057 39.694 40.800 -0.082 0.000 1.098 214 D HN 0.029 nan 8.370 nan 0.000 0.426 215 V N 0.353 120.319 119.914 0.087 0.000 2.498 215 V HA 0.630 4.750 4.120 0.000 0.000 0.279 215 V C 1.217 177.374 176.094 0.106 0.000 1.048 215 V CA -0.374 61.977 62.300 0.085 0.000 0.967 215 V CB 1.321 33.142 31.823 -0.003 0.000 0.988 215 V HN 0.404 nan 8.190 nan 0.000 0.473 216 A N 5.100 127.982 122.820 0.104 0.000 2.540 216 A HA 0.298 4.618 4.320 0.000 0.000 0.239 216 A C 0.912 178.411 177.584 -0.140 0.000 1.061 216 A CA 0.248 52.204 52.037 -0.135 0.000 0.758 216 A CB -0.090 18.823 19.000 -0.146 0.000 0.991 216 A HN 0.837 nan 8.150 nan 0.000 0.502 217 I N 0.398 120.836 120.570 -0.220 0.000 2.628 217 I HA 0.111 4.281 4.170 0.000 0.000 0.255 217 I C 0.954 177.061 176.117 -0.017 0.000 1.119 217 I CA 1.045 62.259 61.300 -0.144 0.000 1.448 217 I CB 0.063 37.800 38.000 -0.438 0.000 1.133 217 I HN 0.920 nan 8.210 nan 0.000 0.438 218 E N -0.243 119.904 120.200 -0.089 0.000 2.416 218 E HA 0.304 4.655 4.350 0.000 0.000 0.280 218 E C -1.133 175.435 176.600 -0.054 0.000 1.055 218 E CA -0.902 55.487 56.400 -0.018 0.000 0.825 218 E CB 1.351 31.073 29.700 0.037 0.000 1.312 218 E HN -0.207 nan 8.360 nan 0.000 0.452 219 Q N 1.754 121.547 119.800 -0.012 0.000 2.325 219 Q HA 0.372 4.712 4.340 0.000 0.000 0.270 219 Q C -1.507 174.501 176.000 0.013 0.000 1.020 219 Q CA -0.567 55.230 55.803 -0.011 0.000 0.785 219 Q CB 1.870 30.602 28.738 -0.010 0.000 1.259 219 Q HN 0.647 nan 8.270 nan 0.000 0.452 220 R N 3.400 123.914 120.500 0.024 0.000 2.439 220 R HA 0.429 4.769 4.340 0.000 0.000 0.310 220 R C -0.884 175.420 176.300 0.007 0.000 0.955 220 R CA -0.466 55.650 56.100 0.027 0.000 0.853 220 R CB 1.280 31.625 30.300 0.076 0.000 1.171 220 R HN 0.526 nan 8.270 nan 0.000 0.449 221 R N 2.610 123.100 120.500 -0.016 0.000 2.346 221 R HA 0.366 4.706 4.340 0.000 0.000 0.311 221 R C -1.333 174.924 176.300 -0.071 0.000 0.983 221 R CA -0.298 55.785 56.100 -0.028 0.000 0.880 221 R CB 1.526 31.810 30.300 -0.028 0.000 1.100 221 R HN 0.582 nan 8.270 nan 0.000 0.453 222 S N 4.769 120.425 115.700 -0.075 0.000 2.647 222 S HA 0.338 4.808 4.470 0.000 0.000 0.300 222 S C -1.333 173.139 174.600 -0.213 0.000 1.129 222 S CA -0.687 57.379 58.200 -0.222 0.000 1.029 222 S CB 1.546 64.630 63.200 -0.194 0.000 1.007 222 S HN 0.542 nan 8.310 nan 0.000 0.484 223 L N 4.519 125.556 121.223 -0.311 0.000 2.294 223 L HA 0.598 4.938 4.340 0.000 0.000 0.283 223 L C -1.859 174.891 176.870 -0.201 0.000 1.015 223 L CA -0.233 54.527 54.840 -0.134 0.000 0.831 223 L CB 0.157 42.170 42.059 -0.077 0.000 1.217 223 L HN 0.607 nan 8.230 nan 0.000 0.420 224 Y N 3.375 123.775 120.300 0.167 0.000 2.409 224 Y HA 0.548 5.098 4.550 0.001 0.000 0.339 224 Y C 0.360 176.360 175.900 0.167 0.000 1.033 224 Y CA -0.781 57.421 58.100 0.170 0.000 1.094 224 Y CB 1.420 40.040 38.460 0.268 0.000 1.210 224 Y HN 0.388 nan 8.280 nan 0.000 0.456 225 R N 0.942 121.605 120.500 0.272 0.000 2.449 225 R HA 0.072 4.412 4.340 0.000 0.000 0.296 225 R C 1.183 177.594 176.300 0.184 0.000 1.047 225 R CA 0.480 56.678 56.100 0.163 0.000 1.018 225 R CB 0.460 30.825 30.300 0.107 0.000 0.962 225 R HN 1.103 nan 8.270 nan 0.000 0.428 226 G N 2.583 111.429 108.800 0.077 0.000 2.432 226 G HA2 -0.278 3.682 3.960 0.000 0.000 0.219 226 G HA3 -0.278 3.682 3.960 0.000 0.000 0.219 226 G C 0.881 175.810 174.900 0.048 0.000 1.135 226 G CA 0.743 45.844 45.100 0.002 0.000 0.767 226 G HN 0.758 nan 8.290 nan 0.000 0.550 227 D N -0.162 120.258 120.400 0.033 0.000 2.392 227 D HA -0.028 4.612 4.640 0.000 0.000 0.228 227 D C 1.903 178.227 176.300 0.040 0.000 1.003 227 D CA 0.343 54.361 54.000 0.029 0.000 0.917 227 D CB -0.201 40.609 40.800 0.017 0.000 0.890 227 D HN 0.363 nan 8.370 nan 0.000 0.532 228 R N -1.719 118.818 120.500 0.062 0.000 2.549 228 R HA 0.334 4.674 4.340 0.000 0.000 0.344 228 R C -0.302 176.007 176.300 0.016 0.000 0.979 228 R CA -0.390 55.740 56.100 0.050 0.000 1.140 228 R CB 0.582 30.928 30.300 0.078 0.000 1.377 228 R HN 0.107 nan 8.270 nan 0.000 0.541 229 M N 0.289 119.890 119.600 0.002 0.000 2.324 229 M HA 0.340 4.820 4.480 0.000 0.000 0.288 229 M C -1.668 174.515 176.300 -0.195 0.000 1.097 229 M CA -0.053 55.133 55.300 -0.190 0.000 0.928 229 M CB 2.458 34.884 32.600 -0.290 0.000 1.648 229 M HN -0.143 nan 8.290 nan 0.000 0.460 230 T N 4.813 119.141 114.554 -0.376 0.000 2.824 230 T HA 0.691 5.041 4.350 0.000 0.000 0.282 230 T C -1.160 173.173 174.700 -0.612 0.000 0.993 230 T CA -0.151 61.759 62.100 -0.317 0.000 0.967 230 T CB 0.497 69.285 68.868 -0.132 0.000 0.960 230 T HN 0.411 nan 8.240 nan 0.000 0.441 231 F N 2.498 122.282 119.950 -0.277 0.000 2.399 231 F HA 0.570 5.097 4.527 -0.000 0.000 0.334 231 F C 1.279 176.995 175.800 -0.141 0.000 1.097 231 F CA -0.698 57.140 58.000 -0.270 0.000 1.076 231 F CB 1.418 40.180 39.000 -0.397 0.000 1.162 231 F HN 0.502 nan 8.300 nan 0.000 0.495 232 T N -0.003 114.601 114.554 0.084 0.000 2.887 232 T HA 0.905 5.255 4.350 0.000 0.000 0.288 232 T C -0.988 173.735 174.700 0.039 0.000 1.021 232 T CA -0.916 61.206 62.100 0.037 0.000 1.000 232 T CB 1.836 70.705 68.868 0.003 0.000 1.034 232 T HN 0.911 nan 8.240 nan 0.000 0.467 233 A N 1.899 124.730 122.820 0.018 0.000 2.429 233 A HA 0.671 4.991 4.320 0.000 0.000 0.289 233 A C -1.039 176.538 177.584 -0.011 0.000 1.043 233 A CA -0.760 51.282 52.037 0.008 0.000 0.722 233 A CB 1.632 20.634 19.000 0.003 0.000 1.243 233 A HN 0.909 nan 8.150 nan 0.000 0.415 234 V N 4.225 124.132 119.914 -0.011 0.000 2.334 234 V HA 0.511 4.631 4.120 0.000 0.000 0.281 234 V C -0.078 175.966 176.094 -0.083 0.000 1.016 234 V CA -0.027 62.238 62.300 -0.058 0.000 0.832 234 V CB 0.938 32.747 31.823 -0.023 0.000 0.999 234 V HN 0.912 nan 8.190 nan 0.000 0.439 235 M N 4.367 123.867 119.600 -0.167 0.000 2.528 235 M HA 0.628 5.108 4.480 0.000 0.000 0.321 235 M C -1.144 174.984 176.300 -0.287 0.000 1.153 235 M CA -0.640 54.587 55.300 -0.122 0.000 0.951 235 M CB 2.183 34.756 32.600 -0.045 0.000 1.705 235 M HN 0.597 nan 8.290 nan 0.000 0.451 236 H N -0.274 118.801 119.070 0.009 0.000 2.572 236 H HA 0.532 5.088 4.556 -0.001 0.000 0.359 236 H C 0.548 175.881 175.328 0.007 0.000 1.134 236 H CA -0.262 55.791 56.048 0.008 0.000 1.187 236 H CB 1.873 31.640 29.762 0.008 0.000 1.597 236 H HN 0.878 nan 8.280 nan 0.000 0.524 237 A N 2.769 125.657 122.820 0.113 0.000 1.858 237 A HA 0.005 4.325 4.320 0.000 0.000 0.216 237 A C 1.744 179.367 177.584 0.065 0.000 1.190 237 A CA 1.748 53.824 52.037 0.066 0.000 0.617 237 A CB -0.864 18.164 19.000 0.045 0.000 0.827 237 A HN 0.724 nan 8.150 nan 0.000 0.443 238 K N 0.000 120.443 120.400 0.071 0.000 2.780 238 K HA 0.000 4.320 4.320 0.000 0.000 0.191 238 K CA 0.000 56.312 56.287 0.042 0.000 0.838 238 K CB 0.000 32.516 32.500 0.027 0.000 1.064 238 K HN 0.000 nan 8.250 nan 0.000 0.543