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 1i49_1_B DATA FIRST_RESID 23 DATA SEQUENCE SRTVDLELEL QIELLRETKR KYESVLQLGR ALTAHLYSLL QTQHALGDAF DATA SEQUENCE ADLSQKSPEL QEEFGYNAET QKLLCKNGET LLGAVNFFVS SINTLVTKTM DATA SEQUENCE EDTLMTVKQY EAARLEYDAY RTDLEELSLG PRDAGTRGRL ESAQATFQAH DATA SEQUENCE RDKYEKLRGD VAIKLKFLEE NKIKVMHKQL LLFHNAVSAY FAGNQKQLEQ DATA SEQUENCE T 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 23 S HA 0.000 nan 4.470 nan 0.000 0.327 23 S C 0.000 174.591 174.600 -0.015 0.000 1.055 23 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 23 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 24 R N 1.440 121.935 120.500 -0.008 0.000 2.531 24 R HA 0.489 4.829 4.340 -0.000 0.000 0.273 24 R C -0.707 175.605 176.300 0.020 0.000 1.070 24 R CA 0.115 56.211 56.100 -0.006 0.000 1.112 24 R CB 0.555 30.851 30.300 -0.007 0.000 1.049 24 R HN 0.270 nan 8.270 nan 0.000 0.508 25 T N 2.652 117.225 114.554 0.031 0.000 2.884 25 T HA 0.252 4.602 4.350 -0.000 0.000 0.298 25 T C -0.563 174.180 174.700 0.072 0.000 0.998 25 T CA -0.278 61.867 62.100 0.075 0.000 1.124 25 T CB 1.080 70.009 68.868 0.102 0.000 0.931 25 T HN 0.259 nan 8.240 nan 0.000 0.531 26 V N 3.506 123.477 119.914 0.095 0.000 2.588 26 V HA 0.331 4.451 4.120 -0.000 0.000 0.304 26 V C -0.533 175.636 176.094 0.125 0.000 1.042 26 V CA -0.855 61.505 62.300 0.100 0.000 0.877 26 V CB 2.095 33.960 31.823 0.069 0.000 0.996 26 V HN 0.846 nan 8.190 nan 0.000 0.425 27 D N 4.924 125.415 120.400 0.152 0.000 2.590 27 D HA 0.219 4.859 4.640 -0.000 0.000 0.280 27 D C 1.277 177.628 176.300 0.085 0.000 1.197 27 D CA -0.384 53.698 54.000 0.136 0.000 0.967 27 D CB 1.345 42.268 40.800 0.205 0.000 0.987 27 D HN 0.253 nan 8.370 nan 0.000 0.508 28 L N 1.840 123.100 121.223 0.062 0.000 2.056 28 L HA -0.392 3.948 4.340 -0.000 0.000 0.237 28 L C 2.627 179.511 176.870 0.024 0.000 1.106 28 L CA 2.893 57.757 54.840 0.040 0.000 0.829 28 L CB -1.105 40.972 42.059 0.031 0.000 0.924 28 L HN 0.425 nan 8.230 nan 0.000 0.447 29 E N -0.628 119.578 120.200 0.010 0.000 2.077 29 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 29 E C 2.191 178.777 176.600 -0.023 0.000 0.989 29 E CA 1.403 57.798 56.400 -0.008 0.000 0.800 29 E CB -0.684 29.006 29.700 -0.017 0.000 0.746 29 E HN 0.519 nan 8.360 nan 0.000 0.452 30 L N 0.141 121.345 121.223 -0.033 0.000 2.017 30 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 30 L C 2.631 179.478 176.870 -0.038 0.000 1.073 30 L CA 2.342 57.137 54.840 -0.075 0.000 0.745 30 L CB -0.484 41.499 42.059 -0.127 0.000 0.894 30 L HN 0.491 nan 8.230 nan 0.000 0.432 31 E N -0.288 119.927 120.200 0.024 0.000 2.153 31 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 31 E C 2.284 178.899 176.600 0.025 0.000 0.988 31 E CA 0.866 57.299 56.400 0.056 0.000 0.811 31 E CB -0.025 29.727 29.700 0.086 0.000 0.746 31 E HN 0.495 nan 8.360 nan 0.000 0.466 32 L N 0.716 121.945 121.223 0.010 0.000 2.027 32 L HA -0.236 4.104 4.340 -0.000 0.000 0.206 32 L C 2.493 179.356 176.870 -0.011 0.000 1.074 32 L CA 1.319 56.161 54.840 0.002 0.000 0.745 32 L CB -0.170 41.889 42.059 -0.001 0.000 0.898 32 L HN 0.151 nan 8.230 nan 0.000 0.433 33 Q N -0.373 119.412 119.800 -0.025 0.000 2.170 33 Q HA -0.205 4.135 4.340 -0.000 0.000 0.203 33 Q C 2.160 178.135 176.000 -0.042 0.000 0.976 33 Q CA 1.362 57.141 55.803 -0.040 0.000 0.858 33 Q CB -0.026 28.675 28.738 -0.061 0.000 0.907 33 Q HN 0.579 nan 8.270 nan 0.000 0.433 34 I N 0.166 120.718 120.570 -0.031 0.000 2.353 34 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 34 I C 1.935 178.047 176.117 -0.009 0.000 1.119 34 I CA 0.973 62.262 61.300 -0.018 0.000 1.417 34 I CB -0.141 37.869 38.000 0.017 0.000 1.078 34 I HN 0.211 nan 8.210 nan 0.000 0.421 35 E N 0.729 120.928 120.200 -0.002 0.000 2.106 35 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 35 E C 2.172 178.763 176.600 -0.014 0.000 0.984 35 E CA 0.991 57.391 56.400 -0.001 0.000 0.806 35 E CB 0.060 29.763 29.700 0.006 0.000 0.750 35 E HN 0.260 nan 8.360 nan 0.000 0.458 36 L N 0.305 121.515 121.223 -0.021 0.000 2.046 36 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 36 L C 2.224 179.060 176.870 -0.057 0.000 1.077 36 L CA 1.024 55.845 54.840 -0.032 0.000 0.747 36 L CB -0.469 41.571 42.059 -0.032 0.000 0.896 36 L HN 0.220 nan 8.230 nan 0.000 0.432 37 L N -0.666 120.519 121.223 -0.063 0.000 2.017 37 L HA -0.200 4.139 4.340 -0.000 0.000 0.208 37 L C 2.649 179.467 176.870 -0.086 0.000 1.073 37 L CA 1.705 56.491 54.840 -0.089 0.000 0.745 37 L CB -0.508 41.507 42.059 -0.075 0.000 0.894 37 L HN 0.135 nan 8.230 nan 0.000 0.432 38 R N -0.449 120.020 120.500 -0.051 0.000 2.081 38 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 38 R C 2.242 178.520 176.300 -0.037 0.000 1.131 38 R CA 1.849 57.927 56.100 -0.037 0.000 0.960 38 R CB -0.349 29.942 30.300 -0.014 0.000 0.856 38 R HN 0.539 nan 8.270 nan 0.000 0.436 39 E N -0.557 119.624 120.200 -0.031 0.000 2.072 39 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 39 E C 1.923 178.505 176.600 -0.029 0.000 0.985 39 E CA 1.508 57.898 56.400 -0.017 0.000 0.801 39 E CB 0.038 29.735 29.700 -0.006 0.000 0.750 39 E HN 0.284 nan 8.360 nan 0.000 0.452 40 T N 1.124 115.627 114.554 -0.085 0.000 2.652 40 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 40 T C 1.839 176.395 174.700 -0.240 0.000 1.039 40 T CA 1.537 63.525 62.100 -0.188 0.000 1.153 40 T CB -0.163 68.504 68.868 -0.334 0.000 0.863 40 T HN 0.108 nan 8.240 nan 0.000 0.428 41 K N 0.759 121.034 120.400 -0.208 0.000 2.032 41 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 41 K C 2.533 179.126 176.600 -0.011 0.000 1.048 41 K CA 1.285 57.492 56.287 -0.133 0.000 0.927 41 K CB -0.059 32.385 32.500 -0.095 0.000 0.712 41 K HN 0.194 nan 8.250 nan 0.000 0.441 42 R N 0.264 120.762 120.500 -0.003 0.000 2.083 42 R HA -0.102 4.237 4.340 -0.000 0.000 0.237 42 R C 2.288 178.627 176.300 0.066 0.000 1.137 42 R CA 1.484 57.600 56.100 0.026 0.000 0.951 42 R CB -0.127 30.183 30.300 0.016 0.000 0.851 42 R HN 0.104 nan 8.270 nan 0.000 0.434 43 K N 0.226 120.684 120.400 0.097 0.000 2.057 43 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 43 K C 2.048 178.774 176.600 0.210 0.000 1.049 43 K CA 1.566 57.940 56.287 0.146 0.000 0.931 43 K CB -0.615 31.995 32.500 0.183 0.000 0.714 43 K HN 0.422 nan 8.250 nan 0.000 0.440 44 Y N 1.563 121.848 120.300 -0.025 0.000 2.333 44 Y HA -0.157 4.393 4.550 -0.000 0.000 0.290 44 Y C 2.219 178.086 175.900 -0.055 0.000 1.144 44 Y CA 0.583 58.656 58.100 -0.045 0.000 1.228 44 Y CB 0.095 38.521 38.460 -0.056 0.000 0.985 44 Y HN 0.266 nan 8.280 nan 0.000 0.542 45 E N -0.733 119.536 120.200 0.115 0.000 2.152 45 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 45 E C 2.257 178.868 176.600 0.019 0.000 0.983 45 E CA 0.932 57.358 56.400 0.042 0.000 0.818 45 E CB -0.087 29.631 29.700 0.029 0.000 0.758 45 E HN 0.221 nan 8.360 nan 0.000 0.467 46 S N 0.350 116.068 115.700 0.031 0.000 2.355 46 S HA -0.112 4.358 4.470 -0.000 0.000 0.222 46 S C 2.172 176.771 174.600 -0.002 0.000 1.031 46 S CA 0.677 58.887 58.200 0.017 0.000 0.993 46 S CB -0.033 63.184 63.200 0.027 0.000 0.859 46 S HN 0.055 nan 8.310 nan 0.000 0.453 47 V N 1.862 121.764 119.914 -0.019 0.000 2.392 47 V HA -0.162 3.958 4.120 -0.000 0.000 0.249 47 V C 2.271 178.330 176.094 -0.058 0.000 1.059 47 V CA 1.415 63.682 62.300 -0.054 0.000 1.051 47 V CB -0.584 31.155 31.823 -0.141 0.000 0.658 47 V HN 0.344 nan 8.190 nan 0.000 0.455 48 L N -0.379 120.800 121.223 -0.073 0.000 2.046 48 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 48 L C 2.536 179.378 176.870 -0.045 0.000 1.077 48 L CA 1.849 56.640 54.840 -0.083 0.000 0.747 48 L CB -0.916 41.098 42.059 -0.076 0.000 0.896 48 L HN 0.299 nan 8.230 nan 0.000 0.432 49 Q N -0.605 119.179 119.800 -0.027 0.000 2.020 49 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 49 Q C 2.355 178.346 176.000 -0.014 0.000 0.982 49 Q CA 1.747 57.539 55.803 -0.019 0.000 0.838 49 Q CB -0.534 28.200 28.738 -0.008 0.000 0.899 49 Q HN 0.498 nan 8.270 nan 0.000 0.423 50 L N -0.272 120.949 121.223 -0.002 0.000 2.043 50 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 50 L C 2.392 179.270 176.870 0.013 0.000 1.075 50 L CA 1.410 56.258 54.840 0.012 0.000 0.752 50 L CB -1.052 41.019 42.059 0.020 0.000 0.891 50 L HN 0.306 nan 8.230 nan 0.000 0.432 51 G N -0.305 108.505 108.800 0.015 0.000 2.422 51 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 51 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 51 G C 1.769 176.683 174.900 0.024 0.000 1.146 51 G CA 0.495 45.624 45.100 0.047 0.000 0.769 51 G HN 0.309 nan 8.290 nan 0.000 0.547 52 R N 0.330 120.822 120.500 -0.015 0.000 2.090 52 R HA 0.144 4.484 4.340 -0.000 0.000 0.228 52 R C 3.023 179.271 176.300 -0.086 0.000 1.110 52 R CA 0.912 56.990 56.100 -0.038 0.000 0.973 52 R CB -0.269 30.004 30.300 -0.046 0.000 0.869 52 R HN 0.345 nan 8.270 nan 0.000 0.440 53 A N 1.495 124.253 122.820 -0.104 0.000 1.845 53 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 53 A C 2.080 179.477 177.584 -0.311 0.000 1.195 53 A CA 1.228 53.120 52.037 -0.241 0.000 0.616 53 A CB -0.703 18.229 19.000 -0.114 0.000 0.832 53 A HN 0.253 nan 8.150 nan 0.000 0.443 54 L N -0.141 121.039 121.223 -0.071 0.000 2.021 54 L HA -0.203 4.137 4.340 -0.000 0.000 0.215 54 L C 2.450 179.328 176.870 0.014 0.000 1.074 54 L CA 2.962 57.824 54.840 0.036 0.000 0.760 54 L CB -1.186 40.930 42.059 0.095 0.000 0.889 54 L HN 0.405 nan 8.230 nan 0.000 0.433 55 T N -0.250 114.307 114.554 0.005 0.000 2.684 55 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 55 T C 1.879 176.594 174.700 0.025 0.000 1.036 55 T CA 1.619 63.740 62.100 0.035 0.000 1.148 55 T CB -0.573 68.316 68.868 0.034 0.000 0.863 55 T HN 0.604 nan 8.240 nan 0.000 0.436 56 A N 1.037 123.808 122.820 -0.082 0.000 1.865 56 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 56 A C 1.892 179.495 177.584 0.032 0.000 1.191 56 A CA 2.095 54.081 52.037 -0.085 0.000 0.623 56 A CB -1.094 17.774 19.000 -0.219 0.000 0.826 56 A HN 0.745 nan 8.150 nan 0.000 0.444 57 H N -0.904 118.210 119.070 0.074 0.000 2.387 57 H HA 0.018 4.574 4.556 -0.000 0.000 0.299 57 H C 2.000 177.366 175.328 0.064 0.000 1.090 57 H CA 1.043 57.129 56.048 0.064 0.000 1.332 57 H CB -0.100 29.687 29.762 0.042 0.000 1.386 57 H HN 0.342 nan 8.280 nan 0.000 0.516 58 L N -0.159 121.163 121.223 0.164 0.000 2.093 58 L HA -0.217 4.122 4.340 -0.000 0.000 0.208 58 L C 2.269 179.192 176.870 0.089 0.000 1.085 58 L CA 1.106 55.998 54.840 0.086 0.000 0.755 58 L CB -0.267 41.819 42.059 0.045 0.000 0.904 58 L HN 0.362 nan 8.230 nan 0.000 0.435 59 Y N -0.095 120.219 120.300 0.023 0.000 2.181 59 Y HA -0.292 4.258 4.550 -0.000 0.000 0.288 59 Y C 2.785 178.703 175.900 0.031 0.000 1.146 59 Y CA 1.949 60.063 58.100 0.025 0.000 1.164 59 Y CB -0.047 38.426 38.460 0.022 0.000 0.982 59 Y HN 0.074 nan 8.280 nan 0.000 0.515 60 S N 0.321 116.178 115.700 0.261 0.000 2.356 60 S HA -0.196 4.273 4.470 -0.000 0.000 0.223 60 S C 1.842 176.468 174.600 0.044 0.000 1.032 60 S CA 1.393 59.697 58.200 0.172 0.000 1.005 60 S CB -0.732 62.580 63.200 0.187 0.000 0.867 60 S HN 0.399 nan 8.310 nan 0.000 0.449 61 L N 1.363 122.607 121.223 0.034 0.000 1.990 61 L HA -0.083 4.257 4.340 -0.000 0.000 0.213 61 L C 2.082 178.903 176.870 -0.081 0.000 1.072 61 L CA 1.610 56.440 54.840 -0.016 0.000 0.755 61 L CB -0.900 41.154 42.059 -0.008 0.000 0.889 61 L HN 0.222 nan 8.230 nan 0.000 0.432 62 L N -0.796 120.352 121.223 -0.124 0.000 2.079 62 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 62 L C 2.655 179.395 176.870 -0.216 0.000 1.081 62 L CA 1.868 56.574 54.840 -0.223 0.000 0.752 62 L CB -0.763 41.158 42.059 -0.231 0.000 0.896 62 L HN 0.490 nan 8.230 nan 0.000 0.433 63 Q N -1.487 118.208 119.800 -0.175 0.000 2.119 63 Q HA -0.187 4.153 4.340 -0.000 0.000 0.201 63 Q C 1.798 177.774 176.000 -0.040 0.000 0.972 63 Q CA 1.927 57.672 55.803 -0.097 0.000 0.847 63 Q CB 0.067 28.744 28.738 -0.102 0.000 0.903 63 Q HN 0.466 nan 8.270 nan 0.000 0.433 64 T N 0.420 114.939 114.554 -0.057 0.000 2.985 64 T HA -0.051 4.298 4.350 -0.000 0.000 0.266 64 T C 1.437 176.085 174.700 -0.087 0.000 1.076 64 T CA 0.890 62.956 62.100 -0.057 0.000 1.135 64 T CB 0.040 68.881 68.868 -0.046 0.000 0.890 64 T HN 0.371 nan 8.240 nan 0.000 0.480 65 Q N -0.321 119.409 119.800 -0.115 0.000 2.212 65 Q HA -0.025 4.315 4.340 -0.000 0.000 0.199 65 Q C 2.071 178.006 176.000 -0.110 0.000 0.950 65 Q CA 0.721 56.444 55.803 -0.134 0.000 0.863 65 Q CB -0.006 28.633 28.738 -0.166 0.000 0.944 65 Q HN 0.528 nan 8.270 nan 0.000 0.465 66 H N 0.215 119.241 119.070 -0.073 0.000 2.389 66 H HA 0.012 4.567 4.556 -0.000 0.000 0.299 66 H C 1.957 177.238 175.328 -0.078 0.000 1.081 66 H CA 1.445 57.453 56.048 -0.066 0.000 1.345 66 H CB 0.023 29.741 29.762 -0.072 0.000 1.393 66 H HN 0.300 nan 8.280 nan 0.000 0.520 67 A N 0.853 123.693 122.820 0.034 0.000 1.872 67 A HA -0.084 4.236 4.320 -0.000 0.000 0.214 67 A C 2.421 179.933 177.584 -0.121 0.000 1.187 67 A CA 0.986 53.000 52.037 -0.039 0.000 0.614 67 A CB -0.767 18.204 19.000 -0.048 0.000 0.826 67 A HN 0.289 nan 8.150 nan 0.000 0.442 68 L N 0.443 121.552 121.223 -0.190 0.000 2.187 68 L HA -0.066 4.274 4.340 -0.000 0.000 0.213 68 L C 2.232 178.863 176.870 -0.398 0.000 1.100 68 L CA 2.023 56.615 54.840 -0.413 0.000 0.765 68 L CB -0.962 40.834 42.059 -0.440 0.000 0.904 68 L HN 0.320 nan 8.230 nan 0.000 0.437 69 G N -1.389 107.333 108.800 -0.128 0.000 2.394 69 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.214 69 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.214 69 G C 1.232 176.148 174.900 0.027 0.000 1.176 69 G CA 0.695 45.809 45.100 0.023 0.000 0.786 69 G HN 0.387 nan 8.290 nan 0.000 0.533 70 D N 0.997 121.390 120.400 -0.012 0.000 2.144 70 D HA 0.015 4.655 4.640 -0.000 0.000 0.199 70 D C 2.776 179.045 176.300 -0.051 0.000 0.984 70 D CA 1.158 55.145 54.000 -0.022 0.000 0.834 70 D CB -0.389 40.392 40.800 -0.032 0.000 0.955 70 D HN 0.290 nan 8.370 nan 0.000 0.465 71 A N 0.314 123.072 122.820 -0.104 0.000 1.845 71 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 71 A C 2.239 179.764 177.584 -0.099 0.000 1.195 71 A CA 1.005 52.961 52.037 -0.135 0.000 0.616 71 A CB -1.253 17.620 19.000 -0.211 0.000 0.832 71 A HN 0.252 nan 8.150 nan 0.000 0.443 72 F N 0.128 119.962 119.950 -0.193 0.000 2.154 72 F HA -0.295 4.232 4.527 -0.000 0.000 0.301 72 F C 2.870 178.503 175.800 -0.278 0.000 1.087 72 F CA 0.447 58.280 58.000 -0.278 0.000 1.274 72 F CB -0.124 38.826 39.000 -0.083 0.000 1.009 72 F HN 0.352 nan 8.300 nan 0.000 0.485 73 A N -0.059 122.787 122.820 0.045 0.000 1.851 73 A HA -0.273 4.047 4.320 -0.000 0.000 0.216 73 A C 2.027 179.571 177.584 -0.067 0.000 1.195 73 A CA 2.064 54.099 52.037 -0.004 0.000 0.622 73 A CB -1.034 17.971 19.000 0.009 0.000 0.831 73 A HN 0.325 nan 8.150 nan 0.000 0.444 74 D N -0.291 120.057 120.400 -0.087 0.000 2.092 74 D HA -0.142 4.497 4.640 -0.000 0.000 0.193 74 D C 1.621 177.831 176.300 -0.150 0.000 0.994 74 D CA 1.225 55.168 54.000 -0.096 0.000 0.828 74 D CB -0.230 40.518 40.800 -0.086 0.000 0.963 74 D HN 0.169 nan 8.370 nan 0.000 0.450 75 L N 0.501 121.543 121.223 -0.302 0.000 2.551 75 L HA -0.079 4.261 4.340 -0.000 0.000 0.230 75 L C 2.334 179.021 176.870 -0.304 0.000 1.163 75 L CA 0.944 55.496 54.840 -0.480 0.000 0.826 75 L CB -0.842 40.503 42.059 -1.190 0.000 0.943 75 L HN -0.026 nan 8.230 nan 0.000 0.452 76 S N -1.614 113.987 115.700 -0.164 0.000 2.510 76 S HA -0.092 4.377 4.470 -0.000 0.000 0.230 76 S C 1.852 176.467 174.600 0.026 0.000 1.066 76 S CA 0.492 58.715 58.200 0.039 0.000 0.941 76 S CB 0.065 63.284 63.200 0.032 0.000 0.829 76 S HN 0.547 nan 8.310 nan 0.000 0.530 77 Q N 0.570 120.365 119.800 -0.009 0.000 2.170 77 Q HA -0.023 4.317 4.340 -0.000 0.000 0.203 77 Q C 0.875 176.877 176.000 0.003 0.000 0.976 77 Q CA 1.313 57.114 55.803 -0.003 0.000 0.858 77 Q CB 0.025 28.755 28.738 -0.012 0.000 0.907 77 Q HN 0.342 nan 8.270 nan 0.000 0.433 78 K N -0.232 120.167 120.400 -0.003 0.000 2.498 78 K HA 0.144 4.464 4.320 -0.000 0.000 0.207 78 K C -0.260 176.360 176.600 0.033 0.000 1.033 78 K CA 0.070 56.361 56.287 0.007 0.000 1.138 78 K CB 0.954 33.450 32.500 -0.007 0.000 0.860 78 K HN -0.079 nan 8.250 nan 0.000 0.490 79 S N 0.998 116.735 115.700 0.061 0.000 2.605 79 S HA 0.257 4.726 4.470 -0.000 0.000 0.142 79 S C -2.463 172.187 174.600 0.083 0.000 1.452 79 S CA -1.143 57.115 58.200 0.097 0.000 1.240 79 S CB 0.512 63.830 63.200 0.196 0.000 1.538 79 S HN -0.112 nan 8.310 nan 0.000 0.394 80 P HA -0.134 nan 4.420 nan 0.000 0.218 80 P C 0.791 178.097 177.300 0.010 0.000 1.146 80 P CA 1.248 64.363 63.100 0.024 0.000 0.820 80 P CB 0.056 31.765 31.700 0.015 0.000 0.778 81 E N -1.698 118.508 120.200 0.010 0.000 2.331 81 E HA -0.113 4.237 4.350 -0.000 0.000 0.199 81 E C 1.099 177.670 176.600 -0.048 0.000 1.008 81 E CA 0.911 57.303 56.400 -0.014 0.000 0.843 81 E CB -0.423 29.271 29.700 -0.010 0.000 0.761 81 E HN 0.220 nan 8.360 nan 0.000 0.507 82 L N -0.708 120.486 121.223 -0.049 0.000 3.500 82 L HA 0.137 4.477 4.340 -0.000 0.000 0.320 82 L C 1.293 178.099 176.870 -0.105 0.000 1.205 82 L CA 0.220 54.974 54.840 -0.144 0.000 1.117 82 L CB -0.011 41.852 42.059 -0.326 0.000 1.542 82 L HN -0.061 nan 8.230 nan 0.000 0.622 83 Q N 0.317 120.118 119.800 0.002 0.000 2.204 83 Q HA -0.386 3.954 4.340 -0.000 0.000 0.220 83 Q C 1.545 177.521 176.000 -0.040 0.000 1.064 83 Q CA 2.859 58.675 55.803 0.023 0.000 0.946 83 Q CB -0.119 28.627 28.738 0.013 0.000 1.083 83 Q HN 0.581 nan 8.270 nan 0.000 0.443 84 E N -0.204 119.943 120.200 -0.088 0.000 2.017 84 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 84 E C 1.780 178.096 176.600 -0.473 0.000 0.997 84 E CA 1.277 57.597 56.400 -0.132 0.000 0.804 84 E CB -0.104 29.579 29.700 -0.028 0.000 0.757 84 E HN 0.445 nan 8.360 nan 0.000 0.448 85 E N -0.024 119.837 120.200 -0.565 0.000 2.510 85 E HA -0.166 4.183 4.350 -0.000 0.000 0.202 85 E C 1.370 177.459 176.600 -0.851 0.000 1.072 85 E CA 0.920 56.742 56.400 -0.964 0.000 0.883 85 E CB -0.219 29.141 29.700 -0.567 0.000 0.818 85 E HN 0.419 nan 8.360 nan 0.000 0.548 86 F N 0.297 119.908 119.950 -0.565 0.000 2.637 86 F HA 0.246 4.773 4.527 -0.000 0.000 0.284 86 F C 2.393 177.974 175.800 -0.365 0.000 1.105 86 F CA 0.096 57.818 58.000 -0.462 0.000 1.356 86 F CB 0.506 39.356 39.000 -0.249 0.000 1.096 86 F HN 0.125 nan 8.300 nan 0.000 0.616 87 G N 0.335 109.078 108.800 -0.095 0.000 2.404 87 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.214 87 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.214 87 G C 1.093 175.997 174.900 0.006 0.000 1.189 87 G CA 0.782 45.864 45.100 -0.030 0.000 0.789 87 G HN 0.491 nan 8.290 nan 0.000 0.533 88 Y N 0.441 120.734 120.300 -0.012 0.000 2.621 88 Y HA 0.291 4.841 4.550 -0.000 0.000 0.330 88 Y C 1.572 177.451 175.900 -0.036 0.000 1.219 88 Y CA -0.481 57.605 58.100 -0.023 0.000 1.286 88 Y CB -0.760 37.680 38.460 -0.034 0.000 1.053 88 Y HN 0.111 nan 8.280 nan 0.000 0.498 89 N N -0.134 118.604 118.700 0.063 0.000 2.557 89 N HA 0.171 4.911 4.740 -0.000 0.000 0.217 89 N C 1.881 177.495 175.510 0.173 0.000 1.062 89 N CA 0.867 53.931 53.050 0.023 0.000 0.863 89 N CB 0.193 38.412 38.487 -0.446 0.000 1.390 89 N HN 0.404 nan 8.380 nan 0.000 0.445 90 A N 2.320 125.228 122.820 0.148 0.000 1.851 90 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 90 A C 1.957 179.636 177.584 0.160 0.000 1.195 90 A CA 1.382 53.557 52.037 0.230 0.000 0.622 90 A CB -0.470 18.615 19.000 0.141 0.000 0.831 90 A HN 0.158 nan 8.150 nan 0.000 0.444 91 E N -0.359 119.910 120.200 0.114 0.000 2.038 91 E HA -0.158 4.191 4.350 -0.000 0.000 0.195 91 E C 2.151 178.798 176.600 0.079 0.000 1.000 91 E CA 1.803 58.255 56.400 0.086 0.000 0.803 91 E CB -1.314 28.431 29.700 0.075 0.000 0.750 91 E HN 0.568 nan 8.360 nan 0.000 0.448 92 T N 1.451 116.060 114.554 0.092 0.000 2.760 92 T HA -0.224 4.126 4.350 -0.000 0.000 0.269 92 T C 1.898 176.631 174.700 0.054 0.000 1.047 92 T CA 1.891 64.029 62.100 0.063 0.000 1.139 92 T CB -0.127 68.791 68.868 0.084 0.000 0.855 92 T HN 0.063 nan 8.240 nan 0.000 0.471 93 Q N 0.755 120.615 119.800 0.100 0.000 2.020 93 Q HA 0.057 4.397 4.340 -0.000 0.000 0.198 93 Q C 2.230 178.248 176.000 0.029 0.000 0.974 93 Q CA 1.466 57.313 55.803 0.073 0.000 0.829 93 Q CB -0.116 28.701 28.738 0.132 0.000 0.894 93 Q HN 0.338 nan 8.270 nan 0.000 0.433 94 K N -0.183 120.255 120.400 0.064 0.000 2.160 94 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 94 K C 1.790 178.414 176.600 0.041 0.000 1.047 94 K CA 1.096 57.428 56.287 0.074 0.000 0.930 94 K CB -0.295 32.255 32.500 0.083 0.000 0.720 94 K HN 0.142 nan 8.250 nan 0.000 0.450 95 L N 0.252 121.485 121.223 0.016 0.000 1.993 95 L HA -0.072 4.268 4.340 -0.000 0.000 0.206 95 L C 1.442 178.287 176.870 -0.041 0.000 1.074 95 L CA 1.512 56.344 54.840 -0.012 0.000 0.746 95 L CB -0.527 41.515 42.059 -0.028 0.000 0.896 95 L HN 0.029 nan 8.230 nan 0.000 0.435 96 L N -0.295 120.890 121.223 -0.063 0.000 2.661 96 L HA -0.240 4.100 4.340 -0.000 0.000 0.236 96 L C 2.081 178.924 176.870 -0.046 0.000 1.176 96 L CA 1.110 55.902 54.840 -0.080 0.000 0.836 96 L CB -1.422 40.595 42.059 -0.071 0.000 0.960 96 L HN 0.472 nan 8.230 nan 0.000 0.455 97 C N -2.392 116.862 119.300 -0.078 0.000 3.019 97 C HA 0.098 4.557 4.460 -0.000 0.000 0.295 97 C C 2.454 177.433 174.990 -0.018 0.000 1.256 97 C CA -0.438 58.483 59.018 -0.161 0.000 1.706 97 C CB 0.009 27.490 27.740 -0.433 0.000 2.153 97 C HN 0.366 nan 8.230 nan 0.000 0.618 98 K N 1.268 121.685 120.400 0.028 0.000 2.121 98 K HA 0.015 4.335 4.320 -0.000 0.000 0.203 98 K C 1.667 178.295 176.600 0.047 0.000 1.041 98 K CA 0.728 57.045 56.287 0.050 0.000 0.969 98 K CB -0.886 31.637 32.500 0.039 0.000 0.799 98 K HN 0.557 nan 8.250 nan 0.000 0.456 99 N N 0.317 119.035 118.700 0.030 0.000 2.348 99 N HA -0.128 4.611 4.740 -0.000 0.000 0.185 99 N C 1.409 177.055 175.510 0.226 0.000 1.019 99 N CA 1.024 54.100 53.050 0.042 0.000 0.880 99 N CB 0.083 38.509 38.487 -0.101 0.000 0.965 99 N HN 0.168 nan 8.380 nan 0.000 0.437 100 G N -0.421 108.509 108.800 0.216 0.000 3.020 100 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.217 100 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.217 100 G C 1.101 176.022 174.900 0.035 0.000 1.144 100 G CA -0.230 45.007 45.100 0.228 0.000 0.760 100 G HN 0.347 nan 8.290 nan 0.000 0.548 101 E N 0.768 120.993 120.200 0.042 0.000 2.122 101 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 101 E C 2.659 179.282 176.600 0.038 0.000 0.977 101 E CA 1.421 57.840 56.400 0.032 0.000 0.820 101 E CB 0.123 29.858 29.700 0.058 0.000 0.770 101 E HN 0.453 nan 8.360 nan 0.000 0.462 102 T N -0.107 114.475 114.554 0.048 0.000 2.857 102 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 102 T C 1.936 176.655 174.700 0.032 0.000 1.048 102 T CA 0.780 62.906 62.100 0.042 0.000 1.139 102 T CB -0.349 68.544 68.868 0.042 0.000 0.874 102 T HN 0.129 nan 8.240 nan 0.000 0.455 103 L N 0.784 122.018 121.223 0.018 0.000 2.081 103 L HA 0.051 4.391 4.340 -0.000 0.000 0.212 103 L C 2.206 179.054 176.870 -0.037 0.000 1.080 103 L CA 1.437 56.244 54.840 -0.054 0.000 0.754 103 L CB -1.187 40.726 42.059 -0.244 0.000 0.893 103 L HN 0.290 nan 8.230 nan 0.000 0.433 104 L N 0.008 121.223 121.223 -0.013 0.000 1.994 104 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 104 L C 2.472 179.395 176.870 0.089 0.000 1.071 104 L CA 2.166 57.028 54.840 0.038 0.000 0.745 104 L CB -1.512 40.577 42.059 0.050 0.000 0.892 104 L HN 0.329 nan 8.230 nan 0.000 0.431 105 G N -0.981 107.869 108.800 0.084 0.000 2.556 105 G HA2 -0.384 3.575 3.960 -0.000 0.000 0.220 105 G HA3 -0.384 3.575 3.960 -0.000 0.000 0.220 105 G C 1.589 176.584 174.900 0.159 0.000 1.156 105 G CA 1.248 46.413 45.100 0.108 0.000 0.766 105 G HN 0.684 nan 8.290 nan 0.000 0.583 106 A N -0.158 122.744 122.820 0.136 0.000 1.898 106 A HA 0.103 4.423 4.320 -0.000 0.000 0.216 106 A C 2.623 180.402 177.584 0.325 0.000 1.181 106 A CA 1.868 54.028 52.037 0.204 0.000 0.620 106 A CB -0.647 18.417 19.000 0.107 0.000 0.819 106 A HN 0.311 nan 8.150 nan 0.000 0.442 107 V N 1.195 121.263 119.914 0.257 0.000 2.407 107 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 107 V C 2.278 178.558 176.094 0.310 0.000 1.055 107 V CA 2.072 64.574 62.300 0.337 0.000 1.049 107 V CB -0.935 31.031 31.823 0.239 0.000 0.662 107 V HN 0.561 nan 8.190 nan 0.000 0.455 108 N N -0.386 118.456 118.700 0.237 0.000 2.142 108 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 108 N C 1.759 177.394 175.510 0.209 0.000 1.023 108 N CA 1.528 54.691 53.050 0.188 0.000 0.852 108 N CB -0.385 38.196 38.487 0.158 0.000 0.998 108 N HN 0.505 nan 8.380 nan 0.000 0.424 109 F N 1.342 121.375 119.950 0.138 0.000 2.102 109 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 109 F C 2.215 178.103 175.800 0.146 0.000 1.105 109 F CA 0.925 58.999 58.000 0.123 0.000 1.239 109 F CB -0.642 38.435 39.000 0.128 0.000 0.991 109 F HN -0.090 nan 8.300 nan 0.000 0.474 110 F N 0.559 120.575 119.950 0.111 0.000 2.025 110 F HA -0.275 4.252 4.527 -0.000 0.000 0.297 110 F C 2.276 177.992 175.800 -0.140 0.000 1.132 110 F CA 2.301 60.293 58.000 -0.014 0.000 1.191 110 F CB -1.140 37.901 39.000 0.068 0.000 0.963 110 F HN -0.163 nan 8.300 nan 0.000 0.481 111 V N -0.462 119.411 119.914 -0.069 0.000 2.250 111 V HA -0.370 3.750 4.120 -0.000 0.000 0.250 111 V C 2.679 178.634 176.094 -0.232 0.000 1.060 111 V CA 2.315 64.501 62.300 -0.192 0.000 1.030 111 V CB -1.317 30.495 31.823 -0.019 0.000 0.643 111 V HN 0.541 nan 8.190 nan 0.000 0.445 112 S N -1.054 114.539 115.700 -0.177 0.000 2.419 112 S HA -0.170 4.300 4.470 -0.000 0.000 0.233 112 S C 2.183 176.614 174.600 -0.282 0.000 1.016 112 S CA 1.745 59.833 58.200 -0.186 0.000 0.974 112 S CB -0.212 62.911 63.200 -0.129 0.000 0.786 112 S HN 0.649 nan 8.310 nan 0.000 0.492 113 S N 1.390 116.832 115.700 -0.431 0.000 2.345 113 S HA 0.054 4.524 4.470 -0.000 0.000 0.219 113 S C 1.748 176.157 174.600 -0.319 0.000 1.031 113 S CA 0.960 58.896 58.200 -0.440 0.000 0.984 113 S CB -0.260 62.593 63.200 -0.579 0.000 0.874 113 S HN 0.442 nan 8.310 nan 0.000 0.451 114 I N 2.915 123.240 120.570 -0.408 0.000 2.361 114 I HA -0.144 4.026 4.170 -0.000 0.000 0.251 114 I C 2.223 178.219 176.117 -0.203 0.000 1.133 114 I CA 0.970 62.062 61.300 -0.346 0.000 1.413 114 I CB -1.642 36.013 38.000 -0.576 0.000 1.073 114 I HN 0.428 nan 8.210 nan 0.000 0.424 115 N N 0.653 119.233 118.700 -0.200 0.000 2.166 115 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 115 N C 1.668 177.123 175.510 -0.092 0.000 1.019 115 N CA 1.926 54.902 53.050 -0.124 0.000 0.856 115 N CB 0.228 38.646 38.487 -0.114 0.000 0.993 115 N HN 0.276 nan 8.380 nan 0.000 0.426 116 T N 1.591 116.081 114.554 -0.106 0.000 2.777 116 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 116 T C 1.884 176.551 174.700 -0.055 0.000 1.040 116 T CA 0.751 62.806 62.100 -0.076 0.000 1.141 116 T CB -0.213 68.605 68.868 -0.084 0.000 0.868 116 T HN 0.204 nan 8.240 nan 0.000 0.444 117 L N 1.209 122.397 121.223 -0.059 0.000 2.046 117 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 117 L C 2.281 179.143 176.870 -0.013 0.000 1.077 117 L CA 1.616 56.441 54.840 -0.024 0.000 0.747 117 L CB -0.634 41.425 42.059 -0.001 0.000 0.896 117 L HN 0.057 nan 8.230 nan 0.000 0.432 118 V N -1.080 118.829 119.914 -0.008 0.000 2.273 118 V HA -0.210 3.910 4.120 -0.000 0.000 0.242 118 V C 2.413 178.495 176.094 -0.020 0.000 1.035 118 V CA 2.156 64.455 62.300 -0.002 0.000 1.013 118 V CB -0.939 30.897 31.823 0.022 0.000 0.652 118 V HN 0.482 nan 8.190 nan 0.000 0.452 119 T N -0.941 113.598 114.554 -0.026 0.000 3.007 119 T HA -0.106 4.244 4.350 -0.000 0.000 0.270 119 T C 1.658 176.345 174.700 -0.023 0.000 1.107 119 T CA 1.448 63.533 62.100 -0.026 0.000 1.118 119 T CB -0.045 68.804 68.868 -0.032 0.000 0.889 119 T HN 0.476 nan 8.240 nan 0.000 0.506 120 K N -1.186 119.200 120.400 -0.023 0.000 2.494 120 K HA 0.168 4.488 4.320 -0.000 0.000 0.201 120 K C 2.373 178.964 176.600 -0.015 0.000 1.338 120 K CA 0.310 56.586 56.287 -0.018 0.000 0.935 120 K CB 0.071 32.560 32.500 -0.019 0.000 1.514 120 K HN -0.054 nan 8.250 nan 0.000 0.490 121 T N 2.072 116.617 114.554 -0.016 0.000 2.737 121 T HA -0.046 4.304 4.350 -0.000 0.000 0.265 121 T C 1.912 176.602 174.700 -0.017 0.000 1.038 121 T CA 1.292 63.386 62.100 -0.010 0.000 1.144 121 T CB -0.087 68.777 68.868 -0.007 0.000 0.866 121 T HN 0.075 nan 8.240 nan 0.000 0.434 122 M N 0.736 120.318 119.600 -0.030 0.000 2.099 122 M HA -0.042 4.438 4.480 -0.000 0.000 0.262 122 M C 2.515 178.795 176.300 -0.034 0.000 1.067 122 M CA 1.420 56.692 55.300 -0.046 0.000 1.124 122 M CB -0.466 32.090 32.600 -0.073 0.000 1.353 122 M HN 0.130 nan 8.290 nan 0.000 0.410 123 E N 1.180 121.365 120.200 -0.026 0.000 2.070 123 E HA -0.211 4.138 4.350 -0.000 0.000 0.197 123 E C 1.544 178.137 176.600 -0.012 0.000 1.004 123 E CA 1.679 58.069 56.400 -0.018 0.000 0.805 123 E CB -0.144 29.547 29.700 -0.015 0.000 0.744 123 E HN 0.358 nan 8.360 nan 0.000 0.451 124 D N -0.951 119.443 120.400 -0.010 0.000 2.097 124 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 124 D C 1.852 178.147 176.300 -0.007 0.000 0.984 124 D CA 1.774 55.771 54.000 -0.005 0.000 0.826 124 D CB -0.369 40.430 40.800 -0.002 0.000 0.973 124 D HN 0.241 nan 8.370 nan 0.000 0.460 125 T N 1.559 116.105 114.554 -0.013 0.000 2.720 125 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 125 T C 1.937 176.624 174.700 -0.021 0.000 1.037 125 T CA 0.590 62.676 62.100 -0.022 0.000 1.144 125 T CB -0.306 68.543 68.868 -0.031 0.000 0.864 125 T HN 0.043 nan 8.240 nan 0.000 0.444 126 L N 0.376 121.589 121.223 -0.017 0.000 2.275 126 L HA 0.138 4.478 4.340 -0.000 0.000 0.215 126 L C 2.182 179.058 176.870 0.010 0.000 1.119 126 L CA 1.375 56.211 54.840 -0.006 0.000 0.790 126 L CB -0.534 41.519 42.059 -0.011 0.000 0.919 126 L HN 0.148 nan 8.230 nan 0.000 0.443 127 M N -1.178 118.427 119.600 0.007 0.000 2.175 127 M HA -0.124 4.356 4.480 -0.000 0.000 0.264 127 M C 2.016 178.332 176.300 0.026 0.000 1.063 127 M CA 2.038 57.348 55.300 0.015 0.000 1.119 127 M CB -0.745 31.860 32.600 0.009 0.000 1.377 127 M HN 0.195 nan 8.290 nan 0.000 0.415 128 T N -0.406 114.159 114.554 0.018 0.000 2.915 128 T HA -0.058 4.292 4.350 -0.000 0.000 0.269 128 T C 1.849 176.588 174.700 0.065 0.000 1.071 128 T CA 1.418 63.533 62.100 0.025 0.000 1.132 128 T CB -0.354 68.508 68.868 -0.009 0.000 0.878 128 T HN 0.219 nan 8.240 nan 0.000 0.479 129 V N 1.442 121.392 119.914 0.061 0.000 2.323 129 V HA -0.135 3.985 4.120 -0.000 0.000 0.244 129 V C 2.426 178.628 176.094 0.179 0.000 1.041 129 V CA 1.490 63.868 62.300 0.130 0.000 1.025 129 V CB -0.402 31.465 31.823 0.075 0.000 0.656 129 V HN 0.450 nan 8.190 nan 0.000 0.451 130 K N -0.358 120.099 120.400 0.096 0.000 2.103 130 K HA -0.264 4.056 4.320 -0.000 0.000 0.207 130 K C 2.272 178.913 176.600 0.068 0.000 1.048 130 K CA 1.728 58.057 56.287 0.069 0.000 0.930 130 K CB -0.207 32.317 32.500 0.041 0.000 0.716 130 K HN 0.505 nan 8.250 nan 0.000 0.444 131 Q N -0.326 119.524 119.800 0.083 0.000 2.016 131 Q HA -0.203 4.137 4.340 -0.000 0.000 0.200 131 Q C 2.048 178.112 176.000 0.107 0.000 0.978 131 Q CA 1.771 57.621 55.803 0.079 0.000 0.833 131 Q CB -0.229 28.552 28.738 0.071 0.000 0.895 131 Q HN 0.414 nan 8.270 nan 0.000 0.427 132 Y N 1.549 121.869 120.300 0.033 0.000 2.128 132 Y HA -0.259 4.291 4.550 -0.000 0.000 0.284 132 Y C 1.692 177.654 175.900 0.103 0.000 1.154 132 Y CA 1.970 60.105 58.100 0.058 0.000 1.149 132 Y CB -0.200 38.271 38.460 0.019 0.000 0.976 132 Y HN 0.093 nan 8.280 nan 0.000 0.505 133 E N 0.496 120.543 120.200 -0.254 0.000 2.058 133 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 133 E C 2.443 178.930 176.600 -0.188 0.000 0.997 133 E CA 1.173 57.370 56.400 -0.338 0.000 0.801 133 E CB -0.412 29.235 29.700 -0.088 0.000 0.746 133 E HN 0.625 nan 8.360 nan 0.000 0.450 134 A N 1.437 124.216 122.820 -0.067 0.000 1.902 134 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 134 A C 2.393 179.980 177.584 0.005 0.000 1.181 134 A CA 1.757 53.784 52.037 -0.017 0.000 0.623 134 A CB -0.673 18.339 19.000 0.020 0.000 0.818 134 A HN 0.303 nan 8.150 nan 0.000 0.443 135 A N -0.458 122.375 122.820 0.022 0.000 1.933 135 A HA -0.159 4.160 4.320 -0.000 0.000 0.218 135 A C 2.246 179.872 177.584 0.070 0.000 1.175 135 A CA 1.707 53.807 52.037 0.105 0.000 0.628 135 A CB -0.477 18.621 19.000 0.163 0.000 0.814 135 A HN 0.567 nan 8.150 nan 0.000 0.444 136 R N -0.898 119.547 120.500 -0.093 0.000 2.075 136 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 136 R C 2.049 178.272 176.300 -0.130 0.000 1.126 136 R CA 1.568 57.502 56.100 -0.277 0.000 0.963 136 R CB -0.400 29.663 30.300 -0.395 0.000 0.858 136 R HN 0.426 nan 8.270 nan 0.000 0.435 137 L N 1.556 122.727 121.223 -0.087 0.000 2.012 137 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 137 L C 1.854 178.710 176.870 -0.023 0.000 1.073 137 L CA 1.929 56.737 54.840 -0.054 0.000 0.748 137 L CB -0.342 41.689 42.059 -0.046 0.000 0.891 137 L HN 0.224 nan 8.230 nan 0.000 0.431 138 E N -1.882 118.338 120.200 0.033 0.000 2.153 138 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 138 E C 2.011 178.703 176.600 0.153 0.000 0.988 138 E CA 1.317 57.765 56.400 0.080 0.000 0.811 138 E CB -0.311 29.486 29.700 0.162 0.000 0.746 138 E HN 0.599 nan 8.360 nan 0.000 0.466 139 Y N 2.375 122.672 120.300 -0.005 0.000 2.097 139 Y HA -0.262 4.288 4.550 -0.000 0.000 0.282 139 Y C 1.755 177.677 175.900 0.036 0.000 1.152 139 Y CA 1.869 59.954 58.100 -0.025 0.000 1.136 139 Y CB -0.197 38.054 38.460 -0.348 0.000 0.975 139 Y HN -0.051 nan 8.280 nan 0.000 0.498 140 D N 0.207 120.492 120.400 -0.191 0.000 2.117 140 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 140 D C 2.325 178.512 176.300 -0.189 0.000 0.987 140 D CA 1.398 55.253 54.000 -0.242 0.000 0.829 140 D CB -0.645 40.084 40.800 -0.119 0.000 0.961 140 D HN 0.489 nan 8.370 nan 0.000 0.460 141 A N 0.560 123.284 122.820 -0.160 0.000 1.859 141 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 141 A C 2.127 179.535 177.584 -0.293 0.000 1.198 141 A CA 1.483 53.374 52.037 -0.243 0.000 0.629 141 A CB -1.344 17.464 19.000 -0.320 0.000 0.830 141 A HN 0.268 nan 8.150 nan 0.000 0.446 142 Y N -0.659 119.549 120.300 -0.153 0.000 2.224 142 Y HA -0.164 4.386 4.550 -0.000 0.000 0.289 142 Y C 2.617 178.493 175.900 -0.040 0.000 1.146 142 Y CA 1.783 59.846 58.100 -0.062 0.000 1.182 142 Y CB -0.277 38.191 38.460 0.013 0.000 0.983 142 Y HN 0.316 nan 8.280 nan 0.000 0.524 143 R N -0.253 120.262 120.500 0.025 0.000 2.073 143 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 143 R C 2.082 178.238 176.300 -0.241 0.000 1.134 143 R CA 1.973 57.948 56.100 -0.208 0.000 0.952 143 R CB -0.470 29.649 30.300 -0.301 0.000 0.850 143 R HN 0.202 nan 8.270 nan 0.000 0.433 144 T N 1.003 115.446 114.554 -0.184 0.000 2.622 144 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 144 T C 1.120 175.730 174.700 -0.149 0.000 1.047 144 T CA 1.807 63.813 62.100 -0.158 0.000 1.159 144 T CB -0.487 68.296 68.868 -0.142 0.000 0.863 144 T HN 0.328 nan 8.240 nan 0.000 0.422 145 D N 0.724 121.034 120.400 -0.151 0.000 2.154 145 D HA -0.108 4.532 4.640 -0.000 0.000 0.190 145 D C 1.941 178.174 176.300 -0.113 0.000 1.003 145 D CA 0.792 54.714 54.000 -0.129 0.000 0.849 145 D CB -0.531 40.184 40.800 -0.142 0.000 0.942 145 D HN 0.152 nan 8.370 nan 0.000 0.446 146 L N 1.034 122.174 121.223 -0.139 0.000 2.046 146 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 146 L C 1.873 178.636 176.870 -0.178 0.000 1.077 146 L CA 1.792 56.527 54.840 -0.176 0.000 0.747 146 L CB -0.516 41.341 42.059 -0.336 0.000 0.896 146 L HN 0.030 nan 8.230 nan 0.000 0.432 147 E N -0.561 119.522 120.200 -0.196 0.000 2.051 147 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 147 E C 2.116 178.653 176.600 -0.106 0.000 0.991 147 E CA 1.550 57.859 56.400 -0.151 0.000 0.799 147 E CB -0.128 29.486 29.700 -0.143 0.000 0.748 147 E HN 0.578 nan 8.360 nan 0.000 0.449 148 E N 0.645 120.786 120.200 -0.099 0.000 2.058 148 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 148 E C 2.121 178.682 176.600 -0.065 0.000 0.997 148 E CA 0.785 57.139 56.400 -0.076 0.000 0.801 148 E CB -0.035 29.620 29.700 -0.075 0.000 0.746 148 E HN 0.168 nan 8.360 nan 0.000 0.450 149 L N 0.637 121.819 121.223 -0.068 0.000 2.013 149 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 149 L C 2.245 179.085 176.870 -0.049 0.000 1.073 149 L CA 1.552 56.360 54.840 -0.052 0.000 0.753 149 L CB -0.379 41.651 42.059 -0.048 0.000 0.890 149 L HN 0.210 nan 8.230 nan 0.000 0.432 150 S N -1.028 114.635 115.700 -0.060 0.000 2.720 150 S HA -0.034 4.436 4.470 -0.000 0.000 0.222 150 S C 1.247 175.818 174.600 -0.047 0.000 0.958 150 S CA 0.153 58.322 58.200 -0.053 0.000 0.943 150 S CB -0.023 63.138 63.200 -0.065 0.000 0.779 150 S HN 0.319 nan 8.310 nan 0.000 0.526 151 L N 0.737 121.932 121.223 -0.047 0.000 2.664 151 L HA 0.515 4.855 4.340 -0.000 0.000 0.233 151 L C 1.115 177.965 176.870 -0.033 0.000 1.113 151 L CA 0.254 55.069 54.840 -0.041 0.000 0.896 151 L CB -0.065 41.966 42.059 -0.046 0.000 1.163 151 L HN 0.376 nan 8.230 nan 0.000 0.497 152 G N -0.365 108.416 108.800 -0.031 0.000 2.641 152 G HA2 0.445 4.405 3.960 -0.000 0.000 0.239 152 G HA3 0.445 4.405 3.960 -0.000 0.000 0.239 152 G C -2.483 172.405 174.900 -0.021 0.000 1.402 152 G CA -0.636 44.448 45.100 -0.026 0.000 1.046 152 G HN 0.102 nan 8.290 nan 0.000 0.565 153 P HA 0.443 nan 4.420 nan 0.000 0.286 153 P C -1.189 176.103 177.300 -0.013 0.000 1.261 153 P CA -0.579 62.512 63.100 -0.015 0.000 0.821 153 P CB 1.540 33.233 31.700 -0.013 0.000 1.013 154 R N 2.407 122.900 120.500 -0.012 0.000 2.210 154 R HA 0.398 4.738 4.340 -0.000 0.000 0.338 154 R C 0.356 176.652 176.300 -0.008 0.000 1.062 154 R CA -0.052 56.042 56.100 -0.010 0.000 0.902 154 R CB 0.153 30.448 30.300 -0.009 0.000 1.050 154 R HN 0.510 nan 8.270 nan 0.000 0.461 155 D N 0.793 121.189 120.400 -0.007 0.000 2.596 155 D HA 0.293 4.933 4.640 -0.000 0.000 0.262 155 D C -0.874 175.423 176.300 -0.004 0.000 1.210 155 D CA -1.088 52.908 54.000 -0.005 0.000 0.873 155 D CB 1.406 42.203 40.800 -0.006 0.000 1.408 155 D HN 0.363 nan 8.370 nan 0.000 0.441 156 A N -0.211 122.607 122.820 -0.003 0.000 2.513 156 A HA 0.470 4.789 4.320 -0.000 0.000 0.274 156 A C 1.206 178.789 177.584 -0.002 0.000 1.115 156 A CA 1.215 53.251 52.037 -0.002 0.000 0.792 156 A CB -1.168 17.831 19.000 -0.001 0.000 1.053 156 A HN 1.158 nan 8.150 nan 0.000 0.515 157 G N 1.499 110.298 108.800 -0.001 0.000 3.465 157 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.196 157 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.196 157 G C 0.580 175.479 174.900 -0.002 0.000 1.170 157 G CA 0.123 45.222 45.100 -0.001 0.000 0.887 157 G HN 0.877 nan 8.290 nan 0.000 0.444 158 T N 1.531 116.083 114.554 -0.004 0.000 4.309 158 T HA 0.534 4.884 4.350 -0.000 0.000 0.242 158 T C 0.976 175.673 174.700 -0.005 0.000 1.142 158 T CA 1.174 63.270 62.100 -0.006 0.000 1.042 158 T CB 0.063 68.925 68.868 -0.010 0.000 1.366 158 T HN 0.563 nan 8.240 nan 0.000 0.942 159 R N -0.708 119.792 120.500 -0.001 0.000 2.357 159 R HA 0.094 4.434 4.340 -0.000 0.000 0.094 159 R C 2.031 178.335 176.300 0.007 0.000 0.858 159 R CA 0.556 56.657 56.100 0.002 0.000 2.620 159 R CB -0.588 29.713 30.300 0.002 0.000 1.431 159 R HN 0.414 nan 8.270 nan 0.000 0.514 160 G N 0.725 109.530 108.800 0.008 0.000 2.408 160 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.215 160 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.215 160 G C 1.215 176.125 174.900 0.016 0.000 1.156 160 G CA 0.301 45.408 45.100 0.012 0.000 0.793 160 G HN 0.131 nan 8.290 nan 0.000 0.535 161 R N -0.257 120.249 120.500 0.011 0.000 2.075 161 R HA 0.176 4.516 4.340 -0.000 0.000 0.232 161 R C 2.519 178.828 176.300 0.015 0.000 1.126 161 R CA 0.520 56.627 56.100 0.013 0.000 0.963 161 R CB -0.444 29.859 30.300 0.004 0.000 0.858 161 R HN 0.267 nan 8.270 nan 0.000 0.435 162 L N 0.846 122.073 121.223 0.007 0.000 2.083 162 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 162 L C 2.149 179.031 176.870 0.020 0.000 1.083 162 L CA 1.561 56.403 54.840 0.003 0.000 0.752 162 L CB -0.307 41.749 42.059 -0.005 0.000 0.899 162 L HN 0.318 nan 8.230 nan 0.000 0.433 163 E N -0.677 119.538 120.200 0.025 0.000 2.072 163 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 163 E C 2.238 178.869 176.600 0.052 0.000 0.982 163 E CA 1.305 57.727 56.400 0.037 0.000 0.803 163 E CB 0.063 29.780 29.700 0.029 0.000 0.755 163 E HN 0.371 nan 8.360 nan 0.000 0.453 164 S N 0.937 116.667 115.700 0.049 0.000 2.399 164 S HA -0.165 4.304 4.470 -0.000 0.000 0.231 164 S C 2.060 176.717 174.600 0.094 0.000 1.022 164 S CA 0.976 59.214 58.200 0.063 0.000 0.983 164 S CB -0.116 63.116 63.200 0.054 0.000 0.803 164 S HN 0.349 nan 8.310 nan 0.000 0.480 165 A N 1.309 124.182 122.820 0.087 0.000 1.897 165 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 165 A C 2.191 179.873 177.584 0.162 0.000 1.181 165 A CA 0.922 53.029 52.037 0.116 0.000 0.620 165 A CB -0.485 18.546 19.000 0.051 0.000 0.821 165 A HN 0.296 nan 8.150 nan 0.000 0.443 166 Q N -0.270 119.604 119.800 0.123 0.000 2.124 166 Q HA -0.139 4.200 4.340 -0.000 0.000 0.202 166 Q C 2.424 178.554 176.000 0.217 0.000 0.977 166 Q CA 1.542 57.453 55.803 0.180 0.000 0.850 166 Q CB -0.649 28.158 28.738 0.115 0.000 0.901 166 Q HN 0.635 nan 8.270 nan 0.000 0.429 167 A N 0.942 123.845 122.820 0.138 0.000 1.834 167 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 167 A C 2.375 180.013 177.584 0.090 0.000 1.203 167 A CA 3.011 55.105 52.037 0.095 0.000 0.621 167 A CB -1.437 17.602 19.000 0.065 0.000 0.841 167 A HN 0.577 nan 8.150 nan 0.000 0.446 168 T N -2.476 112.146 114.554 0.113 0.000 2.653 168 T HA -0.298 4.052 4.350 -0.000 0.000 0.268 168 T C 1.707 176.440 174.700 0.056 0.000 1.035 168 T CA 2.021 64.162 62.100 0.069 0.000 1.154 168 T CB -0.788 68.200 68.868 0.200 0.000 0.862 168 T HN 0.446 nan 8.240 nan 0.000 0.441 169 F N 2.443 122.425 119.950 0.053 0.000 2.063 169 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 169 F C 2.704 178.560 175.800 0.093 0.000 1.109 169 F CA 2.003 60.053 58.000 0.084 0.000 1.212 169 F CB -0.814 38.240 39.000 0.091 0.000 0.973 169 F HN 0.216 nan 8.300 nan 0.000 0.480 170 Q N -0.043 119.708 119.800 -0.082 0.000 2.124 170 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 170 Q C 2.470 178.363 176.000 -0.178 0.000 0.977 170 Q CA 1.420 57.106 55.803 -0.195 0.000 0.850 170 Q CB -0.515 28.214 28.738 -0.015 0.000 0.901 170 Q HN 0.572 nan 8.270 nan 0.000 0.429 171 A N 1.101 123.824 122.820 -0.160 0.000 1.849 171 A HA -0.254 4.065 4.320 -0.000 0.000 0.217 171 A C 1.771 179.182 177.584 -0.287 0.000 1.202 171 A CA 1.714 53.608 52.037 -0.239 0.000 0.629 171 A CB -1.055 17.749 19.000 -0.328 0.000 0.834 171 A HN 0.421 nan 8.150 nan 0.000 0.447 172 H N -1.107 117.818 119.070 -0.242 0.000 2.457 172 H HA -0.098 4.458 4.556 -0.000 0.000 0.297 172 H C 2.249 177.561 175.328 -0.026 0.000 1.092 172 H CA 1.574 57.526 56.048 -0.160 0.000 1.309 172 H CB -0.131 29.466 29.762 -0.276 0.000 1.382 172 H HN 0.456 nan 8.280 nan 0.000 0.535 173 R N 0.917 121.382 120.500 -0.059 0.000 2.075 173 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 173 R C 1.329 177.600 176.300 -0.049 0.000 1.126 173 R CA 1.241 57.314 56.100 -0.044 0.000 0.963 173 R CB 0.156 30.253 30.300 -0.339 0.000 0.858 173 R HN 0.278 nan 8.270 nan 0.000 0.435 174 D N 0.548 120.892 120.400 -0.093 0.000 2.084 174 D HA -0.178 4.462 4.640 -0.000 0.000 0.196 174 D C 1.743 177.996 176.300 -0.077 0.000 0.985 174 D CA 1.113 55.058 54.000 -0.091 0.000 0.826 174 D CB -0.203 40.541 40.800 -0.094 0.000 0.978 174 D HN 0.204 nan 8.370 nan 0.000 0.456 175 K N -0.138 120.225 120.400 -0.062 0.000 2.074 175 K HA -0.242 4.077 4.320 -0.000 0.000 0.209 175 K C 2.340 178.951 176.600 0.018 0.000 1.048 175 K CA 1.188 57.455 56.287 -0.033 0.000 0.926 175 K CB -0.278 32.197 32.500 -0.043 0.000 0.713 175 K HN 0.146 nan 8.250 nan 0.000 0.444 176 Y N 1.693 121.953 120.300 -0.067 0.000 2.163 176 Y HA -0.147 4.403 4.550 -0.000 0.000 0.288 176 Y C 1.655 177.508 175.900 -0.079 0.000 1.136 176 Y CA 1.889 59.942 58.100 -0.079 0.000 1.147 176 Y CB -0.204 38.139 38.460 -0.195 0.000 0.987 176 Y HN 0.178 nan 8.280 nan 0.000 0.509 177 E N 0.300 120.206 120.200 -0.491 0.000 2.106 177 E HA -0.194 4.155 4.350 -0.000 0.000 0.192 177 E C 2.191 178.600 176.600 -0.319 0.000 0.984 177 E CA 1.052 57.127 56.400 -0.542 0.000 0.806 177 E CB -0.158 29.349 29.700 -0.323 0.000 0.750 177 E HN 0.419 nan 8.360 nan 0.000 0.458 178 K N 1.276 121.558 120.400 -0.197 0.000 1.985 178 K HA -0.157 4.163 4.320 -0.000 0.000 0.210 178 K C 2.236 178.760 176.600 -0.126 0.000 1.047 178 K CA 1.057 57.263 56.287 -0.135 0.000 0.932 178 K CB -0.222 32.224 32.500 -0.090 0.000 0.716 178 K HN 0.097 nan 8.250 nan 0.000 0.439 179 L N 0.674 121.849 121.223 -0.080 0.000 2.129 179 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 179 L C 2.838 179.666 176.870 -0.071 0.000 1.087 179 L CA 1.338 56.167 54.840 -0.019 0.000 0.757 179 L CB -0.369 41.749 42.059 0.097 0.000 0.896 179 L HN 0.304 nan 8.230 nan 0.000 0.434 180 R N -0.039 120.373 120.500 -0.147 0.000 2.115 180 R HA -0.124 4.216 4.340 -0.000 0.000 0.230 180 R C 2.199 178.317 176.300 -0.304 0.000 1.111 180 R CA 1.297 57.219 56.100 -0.296 0.000 0.976 180 R CB -0.311 29.757 30.300 -0.387 0.000 0.870 180 R HN 0.382 nan 8.270 nan 0.000 0.445 181 G N 0.479 109.138 108.800 -0.235 0.000 2.394 181 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.214 181 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.214 181 G C 0.824 175.603 174.900 -0.200 0.000 1.176 181 G CA 0.803 45.782 45.100 -0.201 0.000 0.786 181 G HN 0.302 nan 8.290 nan 0.000 0.533 182 D N 0.534 120.831 120.400 -0.172 0.000 2.116 182 D HA -0.123 4.517 4.640 -0.000 0.000 0.193 182 D C 2.753 178.931 176.300 -0.204 0.000 0.998 182 D CA 0.905 54.809 54.000 -0.161 0.000 0.836 182 D CB -0.736 40.001 40.800 -0.106 0.000 0.951 182 D HN 0.164 nan 8.370 nan 0.000 0.449 183 V N 1.475 121.252 119.914 -0.228 0.000 2.282 183 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 183 V C 2.541 178.469 176.094 -0.276 0.000 1.057 183 V CA 2.060 64.199 62.300 -0.267 0.000 1.032 183 V CB -0.854 30.709 31.823 -0.432 0.000 0.645 183 V HN 0.233 nan 8.190 nan 0.000 0.447 184 A N -0.217 122.431 122.820 -0.287 0.000 1.902 184 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 184 A C 2.127 179.537 177.584 -0.291 0.000 1.181 184 A CA 1.734 53.618 52.037 -0.255 0.000 0.623 184 A CB -0.435 18.431 19.000 -0.224 0.000 0.818 184 A HN 0.418 nan 8.150 nan 0.000 0.443 185 I N -0.107 120.254 120.570 -0.347 0.000 2.113 185 I HA -0.209 3.961 4.170 -0.000 0.000 0.238 185 I C 2.315 177.978 176.117 -0.756 0.000 1.070 185 I CA 1.722 62.684 61.300 -0.563 0.000 1.332 185 I CB -1.442 36.246 38.000 -0.520 0.000 1.044 185 I HN 0.327 nan 8.210 nan 0.000 0.402 186 K N 0.641 120.748 120.400 -0.489 0.000 2.020 186 K HA -0.177 4.143 4.320 -0.000 0.000 0.212 186 K C 2.191 178.659 176.600 -0.220 0.000 1.050 186 K CA 1.375 57.469 56.287 -0.321 0.000 0.929 186 K CB -0.355 32.045 32.500 -0.167 0.000 0.714 186 K HN 0.228 nan 8.250 nan 0.000 0.443 187 L N 0.982 122.084 121.223 -0.201 0.000 2.129 187 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 187 L C 2.590 179.399 176.870 -0.103 0.000 1.087 187 L CA 1.315 56.075 54.840 -0.134 0.000 0.757 187 L CB -0.364 41.612 42.059 -0.138 0.000 0.896 187 L HN 0.228 nan 8.230 nan 0.000 0.434 188 K N -0.278 120.028 120.400 -0.157 0.000 2.103 188 K HA -0.135 4.184 4.320 -0.000 0.000 0.204 188 K C 2.173 178.848 176.600 0.125 0.000 1.052 188 K CA 1.116 57.368 56.287 -0.059 0.000 0.945 188 K CB 0.039 32.473 32.500 -0.109 0.000 0.722 188 K HN 0.079 nan 8.250 nan 0.000 0.443 189 F N 1.311 121.237 119.950 -0.040 0.000 2.163 189 F HA -0.128 4.398 4.527 -0.000 0.000 0.297 189 F C 2.192 177.974 175.800 -0.031 0.000 1.094 189 F CA 0.347 58.328 58.000 -0.032 0.000 1.290 189 F CB -1.170 37.811 39.000 -0.031 0.000 1.017 189 F HN 0.027 nan 8.300 nan 0.000 0.483 190 L N 0.792 122.104 121.223 0.149 0.000 1.971 190 L HA -0.234 4.106 4.340 -0.000 0.000 0.215 190 L C 2.457 179.349 176.870 0.037 0.000 1.072 190 L CA 2.135 57.011 54.840 0.059 0.000 0.758 190 L CB -1.099 40.961 42.059 0.001 0.000 0.889 190 L HN 0.133 nan 8.230 nan 0.000 0.433 191 E N -0.004 120.209 120.200 0.023 0.000 2.070 191 E HA -0.281 4.069 4.350 -0.000 0.000 0.197 191 E C 2.048 178.670 176.600 0.035 0.000 1.004 191 E CA 2.095 58.503 56.400 0.013 0.000 0.805 191 E CB -0.281 29.421 29.700 0.004 0.000 0.744 191 E HN 0.655 nan 8.360 nan 0.000 0.451 192 E N -0.474 119.762 120.200 0.058 0.000 2.058 192 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 192 E C 2.036 178.658 176.600 0.038 0.000 0.997 192 E CA 1.256 57.685 56.400 0.048 0.000 0.801 192 E CB -0.244 29.492 29.700 0.059 0.000 0.746 192 E HN 0.277 nan 8.360 nan 0.000 0.450 193 N N 0.962 119.688 118.700 0.044 0.000 2.188 193 N HA -0.184 4.555 4.740 -0.000 0.000 0.184 193 N C 1.638 177.176 175.510 0.046 0.000 1.018 193 N CA 1.192 54.263 53.050 0.035 0.000 0.858 193 N CB 0.063 38.571 38.487 0.034 0.000 0.989 193 N HN -0.021 nan 8.380 nan 0.000 0.426 194 K N 0.443 120.870 120.400 0.045 0.000 2.009 194 K HA -0.135 4.185 4.320 -0.000 0.000 0.210 194 K C 1.908 178.571 176.600 0.105 0.000 1.049 194 K CA 1.509 57.837 56.287 0.069 0.000 0.929 194 K CB -0.257 32.259 32.500 0.027 0.000 0.714 194 K HN 0.242 nan 8.250 nan 0.000 0.440 195 I N 1.189 121.809 120.570 0.084 0.000 2.163 195 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 195 I C 2.701 178.882 176.117 0.107 0.000 1.085 195 I CA 1.389 62.746 61.300 0.094 0.000 1.347 195 I CB -0.366 37.666 38.000 0.053 0.000 1.044 195 I HN 0.299 nan 8.210 nan 0.000 0.408 196 K N 1.140 121.584 120.400 0.073 0.000 2.009 196 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 196 K C 2.114 178.788 176.600 0.123 0.000 1.049 196 K CA 1.806 58.141 56.287 0.079 0.000 0.929 196 K CB -0.060 32.466 32.500 0.043 0.000 0.714 196 K HN 0.103 nan 8.250 nan 0.000 0.440 197 V N 1.327 121.298 119.914 0.096 0.000 2.307 197 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 197 V C 2.374 178.526 176.094 0.098 0.000 1.045 197 V CA 1.468 63.817 62.300 0.082 0.000 1.024 197 V CB -0.330 31.520 31.823 0.044 0.000 0.651 197 V HN 0.429 nan 8.190 nan 0.000 0.449 198 M N -0.692 118.981 119.600 0.120 0.000 2.630 198 M HA -0.067 4.413 4.480 -0.000 0.000 0.254 198 M C 1.907 178.296 176.300 0.148 0.000 1.092 198 M CA 1.317 56.685 55.300 0.112 0.000 1.087 198 M CB -1.434 31.251 32.600 0.140 0.000 1.453 198 M HN 0.553 nan 8.290 nan 0.000 0.509 199 H N 0.229 119.349 119.070 0.084 0.000 2.388 199 H HA -0.000 4.556 4.556 -0.000 0.000 0.304 199 H C 1.999 177.389 175.328 0.103 0.000 1.049 199 H CA 1.148 57.245 56.048 0.083 0.000 1.371 199 H CB 0.295 30.095 29.762 0.063 0.000 1.436 199 H HN 0.316 nan 8.280 nan 0.000 0.544 200 K N 0.336 120.826 120.400 0.149 0.000 2.057 200 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 200 K C 2.086 178.768 176.600 0.137 0.000 1.049 200 K CA 1.398 57.758 56.287 0.122 0.000 0.931 200 K CB 0.220 32.827 32.500 0.178 0.000 0.714 200 K HN 0.274 nan 8.250 nan 0.000 0.440 201 Q N 0.409 120.314 119.800 0.175 0.000 2.083 201 Q HA -0.096 4.244 4.340 -0.000 0.000 0.198 201 Q C 2.070 178.297 176.000 0.378 0.000 0.969 201 Q CA 0.694 56.672 55.803 0.293 0.000 0.838 201 Q CB -0.250 28.596 28.738 0.180 0.000 0.900 201 Q HN 0.249 nan 8.270 nan 0.000 0.436 202 L N 0.651 122.027 121.223 0.256 0.000 2.456 202 L HA -0.086 4.254 4.340 -0.000 0.000 0.224 202 L C 1.892 178.848 176.870 0.143 0.000 1.148 202 L CA 0.924 55.898 54.840 0.223 0.000 0.825 202 L CB -0.667 41.465 42.059 0.122 0.000 0.937 202 L HN 0.139 nan 8.230 nan 0.000 0.450 203 L N -1.634 119.629 121.223 0.066 0.000 2.116 203 L HA -0.013 4.327 4.340 -0.000 0.000 0.200 203 L C 2.212 179.144 176.870 0.103 0.000 1.084 203 L CA 1.257 56.101 54.840 0.008 0.000 0.766 203 L CB -0.417 41.564 42.059 -0.130 0.000 0.930 203 L HN 0.086 nan 8.230 nan 0.000 0.453 204 L N -1.023 120.285 121.223 0.143 0.000 2.089 204 L HA -0.283 4.057 4.340 -0.000 0.000 0.213 204 L C 2.525 179.489 176.870 0.157 0.000 1.079 204 L CA 1.685 56.619 54.840 0.156 0.000 0.758 204 L CB -0.828 41.369 42.059 0.230 0.000 0.891 204 L HN 0.320 nan 8.230 nan 0.000 0.433 205 F N 0.514 120.480 119.950 0.027 0.000 2.075 205 F HA -0.259 4.268 4.527 -0.000 0.000 0.297 205 F C 2.676 178.415 175.800 -0.101 0.000 1.113 205 F CA 2.065 59.980 58.000 -0.141 0.000 1.218 205 F CB -0.441 38.239 39.000 -0.533 0.000 0.984 205 F HN 0.067 nan 8.300 nan 0.000 0.472 206 H N -0.231 118.782 119.070 -0.095 0.000 2.456 206 H HA -0.120 4.436 4.556 -0.000 0.000 0.296 206 H C 1.978 177.199 175.328 -0.178 0.000 1.079 206 H CA 1.883 57.825 56.048 -0.177 0.000 1.322 206 H CB -0.136 29.598 29.762 -0.047 0.000 1.388 206 H HN 0.193 nan 8.280 nan 0.000 0.538 207 N N 0.374 119.100 118.700 0.044 0.000 2.092 207 N HA -0.090 4.650 4.740 -0.000 0.000 0.189 207 N C 2.125 177.596 175.510 -0.064 0.000 1.040 207 N CA 1.279 54.343 53.050 0.022 0.000 0.845 207 N CB -0.881 37.630 38.487 0.040 0.000 1.017 207 N HN 0.468 nan 8.380 nan 0.000 0.426 208 A N 1.183 123.944 122.820 -0.098 0.000 1.884 208 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 208 A C 2.546 180.047 177.584 -0.138 0.000 1.197 208 A CA 2.013 53.987 52.037 -0.106 0.000 0.637 208 A CB -1.117 17.809 19.000 -0.124 0.000 0.827 208 A HN 0.120 nan 8.150 nan 0.000 0.450 209 V N 0.591 120.301 119.914 -0.341 0.000 2.287 209 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 209 V C 3.054 179.125 176.094 -0.038 0.000 1.053 209 V CA 2.658 64.783 62.300 -0.292 0.000 1.027 209 V CB -0.946 30.519 31.823 -0.595 0.000 0.646 209 V HN 0.875 nan 8.190 nan 0.000 0.447 210 S N 0.612 116.209 115.700 -0.172 0.000 2.406 210 S HA -0.069 4.400 4.470 -0.000 0.000 0.228 210 S C 2.059 176.710 174.600 0.086 0.000 1.020 210 S CA 1.242 59.390 58.200 -0.086 0.000 0.965 210 S CB -0.359 62.766 63.200 -0.124 0.000 0.798 210 S HN 0.561 nan 8.310 nan 0.000 0.488 211 A N 0.568 123.429 122.820 0.069 0.000 1.972 211 A HA -0.002 4.318 4.320 -0.000 0.000 0.219 211 A C 1.986 179.651 177.584 0.135 0.000 1.169 211 A CA 1.454 53.539 52.037 0.079 0.000 0.635 211 A CB -1.225 17.803 19.000 0.046 0.000 0.810 211 A HN 0.730 nan 8.150 nan 0.000 0.446 212 Y N -0.145 120.188 120.300 0.054 0.000 2.070 212 Y HA -0.241 4.309 4.550 -0.000 0.000 0.280 212 Y C 1.864 177.766 175.900 0.004 0.000 1.148 212 Y CA 2.080 60.184 58.100 0.006 0.000 1.125 212 Y CB -0.698 37.755 38.460 -0.012 0.000 0.975 212 Y HN 0.269 nan 8.280 nan 0.000 0.492 213 F N 0.029 119.946 119.950 -0.055 0.000 2.269 213 F HA -0.088 4.438 4.527 -0.000 0.000 0.301 213 F C 2.428 178.150 175.800 -0.130 0.000 1.082 213 F CA 0.919 58.828 58.000 -0.152 0.000 1.360 213 F CB -1.227 37.743 39.000 -0.050 0.000 1.041 213 F HN 0.206 nan 8.300 nan 0.000 0.512 214 A N 0.293 123.175 122.820 0.103 0.000 1.832 214 A HA 0.123 4.442 4.320 -0.000 0.000 0.214 214 A C 2.480 180.054 177.584 -0.018 0.000 1.242 214 A CA 1.145 53.204 52.037 0.035 0.000 0.603 214 A CB -1.542 17.480 19.000 0.037 0.000 0.902 214 A HN 0.310 nan 8.150 nan 0.000 0.455 215 G N -0.112 108.674 108.800 -0.023 0.000 2.687 215 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.209 215 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.209 215 G C 1.157 176.001 174.900 -0.094 0.000 1.146 215 G CA 0.890 45.964 45.100 -0.042 0.000 0.787 215 G HN 0.581 nan 8.290 nan 0.000 0.532 216 N N 0.020 118.634 118.700 -0.143 0.000 2.187 216 N HA -0.094 4.646 4.740 -0.000 0.000 0.190 216 N C 2.066 177.489 175.510 -0.145 0.000 1.052 216 N CA 0.708 53.620 53.050 -0.231 0.000 0.863 216 N CB -0.098 38.168 38.487 -0.368 0.000 1.041 216 N HN 0.196 nan 8.380 nan 0.000 0.447 217 Q N 1.076 120.814 119.800 -0.103 0.000 2.308 217 Q HA -0.128 4.211 4.340 -0.000 0.000 0.209 217 Q C 1.721 177.688 176.000 -0.055 0.000 0.985 217 Q CA 0.954 56.716 55.803 -0.069 0.000 0.881 217 Q CB -0.299 28.416 28.738 -0.040 0.000 0.917 217 Q HN 0.473 nan 8.270 nan 0.000 0.443 218 K N 0.524 120.893 120.400 -0.052 0.000 2.152 218 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 218 K C 1.933 178.510 176.600 -0.039 0.000 1.048 218 K CA 1.271 57.535 56.287 -0.039 0.000 0.933 218 K CB 0.090 32.571 32.500 -0.033 0.000 0.721 218 K HN 0.363 nan 8.250 nan 0.000 0.447 219 Q N -0.673 119.098 119.800 -0.049 0.000 2.391 219 Q HA 0.068 4.408 4.340 -0.000 0.000 0.243 219 Q C 1.761 177.734 176.000 -0.045 0.000 0.874 219 Q CA -0.035 55.743 55.803 -0.041 0.000 0.950 219 Q CB 0.243 28.956 28.738 -0.040 0.000 1.103 219 Q HN 0.091 nan 8.270 nan 0.000 0.544 220 L N 1.547 122.733 121.223 -0.061 0.000 2.034 220 L HA -0.052 4.288 4.340 -0.000 0.000 0.203 220 L C 2.233 179.068 176.870 -0.058 0.000 1.074 220 L CA 1.808 56.609 54.840 -0.064 0.000 0.748 220 L CB -0.109 41.897 42.059 -0.088 0.000 0.905 220 L HN 0.135 nan 8.230 nan 0.000 0.439 221 E N -1.199 118.967 120.200 -0.056 0.000 2.338 221 E HA -0.245 4.104 4.350 -0.000 0.000 0.197 221 E C 1.991 178.566 176.600 -0.043 0.000 1.007 221 E CA 0.791 57.162 56.400 -0.049 0.000 0.849 221 E CB 0.100 29.775 29.700 -0.041 0.000 0.774 221 E HN 0.618 nan 8.360 nan 0.000 0.506 222 Q N 0.214 119.990 119.800 -0.039 0.000 2.096 222 Q HA -0.051 4.289 4.340 -0.000 0.000 0.197 222 Q C 1.206 177.187 176.000 -0.031 0.000 0.964 222 Q CA 1.439 57.224 55.803 -0.031 0.000 0.838 222 Q CB 0.156 28.878 28.738 -0.027 0.000 0.906 222 Q HN 0.287 nan 8.270 nan 0.000 0.444 223 T N 0.000 114.534 114.554 -0.033 0.000 3.816 223 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 223 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 223 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 223 T HN 0.000 nan 8.240 nan 0.000 0.658