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 3dao_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXIKLIATDI DGTLVKDGSL LIDPEYXSVI DRLIDKGIIF VVCSGRQFSS DATA SEQUENCE EFKLFAPIKH KLLYITDGGT VVRTPKEILK TYPXDEDIWK GXCRXVRDEL DATA SEQUENCE PACDYFAATP DFCFAEDGGS PIFHLLRDSY GFEXREVDDI TRLDRNDIIK DATA SEQUENCE FTVFHPDKCE ELCTPVFIPA WNKKAHLAAA GKEWVDCNAK GVSKWTALSY DATA SEQUENCE LIDRFDLLPD EVCCFGDNLN DIEXLQNAGI SYAVSNARQE VIAAAKHTCA DATA SEQUENCE PYWENGVLSV LKSFL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 0 G C 0.000 174.873 174.900 -0.045 0.000 0.946 0 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 3 K N 4.349 124.709 120.400 -0.068 0.000 2.360 3 K HA 0.485 4.798 4.320 -0.011 0.000 0.196 3 K C -0.339 176.223 176.600 -0.064 0.000 1.049 3 K CA 0.300 56.553 56.287 -0.056 0.000 1.049 3 K CB 1.599 34.075 32.500 -0.041 0.000 0.881 3 K HN 0.555 nan 8.250 nan 0.000 0.542 4 L N 0.731 121.919 121.223 -0.059 0.000 2.526 4 L HA 0.488 4.821 4.340 -0.011 0.000 0.263 4 L C -1.722 175.110 176.870 -0.064 0.000 0.943 4 L CA -0.644 54.156 54.840 -0.067 0.000 0.859 4 L CB 1.721 43.744 42.059 -0.060 0.000 1.313 4 L HN -0.130 nan 8.230 nan 0.000 0.406 5 I N 4.361 124.867 120.570 -0.106 0.000 2.406 5 I HA 0.721 4.884 4.170 -0.011 0.000 0.290 5 I C -0.158 175.722 176.117 -0.395 0.000 0.999 5 I CA -0.436 60.774 61.300 -0.150 0.000 1.124 5 I CB 1.968 39.958 38.000 -0.017 0.000 1.289 5 I HN 0.676 nan 8.210 nan 0.000 0.441 6 A N 4.020 126.725 122.820 -0.192 0.000 2.355 6 A HA 0.848 5.161 4.320 -0.011 0.000 0.317 6 A C -0.525 177.051 177.584 -0.013 0.000 1.094 6 A CA -0.547 51.374 52.037 -0.193 0.000 0.764 6 A CB 1.859 20.824 19.000 -0.059 0.000 1.230 6 A HN 0.592 nan 8.150 nan 0.000 0.448 7 T N 1.101 115.629 114.554 -0.042 0.000 2.933 7 T HA 0.535 4.879 4.350 -0.011 0.000 0.305 7 T C -0.950 173.812 174.700 0.103 0.000 1.092 7 T CA -0.530 61.651 62.100 0.135 0.000 1.008 7 T CB 0.905 69.873 68.868 0.166 0.000 1.102 7 T HN 0.840 nan 8.240 nan 0.000 0.469 8 D N 3.145 123.624 120.400 0.131 0.000 2.447 8 D HA 0.401 5.034 4.640 -0.011 0.000 0.265 8 D C 1.081 177.443 176.300 0.104 0.000 1.250 8 D CA -0.473 53.591 54.000 0.106 0.000 1.046 8 D CB 0.648 41.504 40.800 0.093 0.000 1.095 8 D HN 0.510 nan 8.370 nan 0.000 0.555 9 I N -1.643 118.975 120.570 0.081 0.000 3.518 9 I HA 0.025 4.189 4.170 -0.011 0.000 0.260 9 I C 0.101 176.202 176.117 -0.028 0.000 1.148 9 I CA -0.182 61.145 61.300 0.046 0.000 1.440 9 I CB 0.105 38.156 38.000 0.086 0.000 1.485 9 I HN 0.121 nan 8.210 nan 0.000 0.456 10 D N 2.410 122.797 120.400 -0.021 0.000 2.346 10 D HA 0.228 4.861 4.640 -0.011 0.000 0.260 10 D C 0.925 177.202 176.300 -0.038 0.000 1.252 10 D CA 1.094 55.056 54.000 -0.064 0.000 0.895 10 D CB 1.002 41.773 40.800 -0.047 0.000 1.097 10 D HN 0.595 nan 8.370 nan 0.000 0.489 11 G N 2.562 111.296 108.800 -0.110 0.000 2.176 11 G HA2 -0.309 3.644 3.960 -0.011 0.000 0.253 11 G HA3 -0.309 3.644 3.960 -0.011 0.000 0.253 11 G C 1.078 176.061 174.900 0.138 0.000 0.979 11 G CA 0.599 45.720 45.100 0.035 0.000 0.641 11 G HN 0.525 nan 8.290 nan 0.000 0.530 12 T N -0.304 114.276 114.554 0.044 0.000 3.151 12 T HA 0.330 4.673 4.350 -0.011 0.000 0.239 12 T C 2.299 177.024 174.700 0.041 0.000 0.979 12 T CA 1.076 63.225 62.100 0.082 0.000 1.194 12 T CB 0.059 68.978 68.868 0.086 0.000 0.982 12 T HN 0.181 nan 8.240 nan 0.000 0.428 13 L N 1.291 122.470 121.223 -0.073 0.000 2.357 13 L HA 0.375 4.708 4.340 -0.011 0.000 0.211 13 L C 0.502 177.255 176.870 -0.196 0.000 1.075 13 L CA 0.012 54.728 54.840 -0.206 0.000 0.830 13 L CB 0.430 42.258 42.059 -0.386 0.000 0.996 13 L HN 0.174 nan 8.230 nan 0.000 0.467 14 V N -3.970 115.762 119.914 -0.304 0.000 3.188 14 V HA 0.385 4.499 4.120 -0.011 0.000 0.305 14 V C -0.518 175.055 176.094 -0.868 0.000 1.232 14 V CA -1.395 60.630 62.300 -0.459 0.000 1.043 14 V CB 1.982 33.629 31.823 -0.292 0.000 1.068 14 V HN 0.046 nan 8.190 nan 0.000 0.439 15 K N 1.410 121.268 120.400 -0.903 0.000 2.485 15 K HA 0.016 4.330 4.320 -0.011 0.000 0.277 15 K C 0.185 176.591 176.600 -0.324 0.000 0.990 15 K CA 0.024 55.916 56.287 -0.658 0.000 0.994 15 K CB 0.289 32.681 32.500 -0.179 0.000 0.906 15 K HN 0.960 nan 8.250 nan 0.000 0.488 16 D N 2.743 123.021 120.400 -0.204 0.000 2.586 16 D HA -0.063 4.570 4.640 -0.011 0.000 0.234 16 D C 0.917 177.145 176.300 -0.120 0.000 1.132 16 D CA 1.934 55.859 54.000 -0.124 0.000 0.860 16 D CB 0.314 41.078 40.800 -0.060 0.000 1.159 16 D HN 0.825 nan 8.370 nan 0.000 0.490 17 G N 2.765 111.491 108.800 -0.124 0.000 2.184 17 G HA2 -0.297 3.656 3.960 -0.011 0.000 0.264 17 G HA3 -0.297 3.656 3.960 -0.011 0.000 0.264 17 G C 0.564 175.396 174.900 -0.114 0.000 0.975 17 G CA 0.537 45.562 45.100 -0.126 0.000 0.642 17 G HN 0.626 nan 8.290 nan 0.000 0.536 18 S N -0.131 115.495 115.700 -0.123 0.000 2.558 18 S HA 0.313 4.776 4.470 -0.011 0.000 0.291 18 S C 1.568 176.101 174.600 -0.112 0.000 1.306 18 S CA 0.426 58.557 58.200 -0.115 0.000 1.056 18 S CB 0.869 63.985 63.200 -0.139 0.000 0.836 18 S HN 0.397 nan 8.310 nan 0.000 0.504 19 L N 1.720 122.884 121.223 -0.098 0.000 2.616 19 L HA 0.323 4.656 4.340 -0.011 0.000 0.229 19 L C -0.205 176.599 176.870 -0.110 0.000 1.110 19 L CA 0.286 55.068 54.840 -0.097 0.000 0.884 19 L CB -0.169 41.843 42.059 -0.078 0.000 1.115 19 L HN 0.405 nan 8.230 nan 0.000 0.481 20 L N 0.557 121.715 121.223 -0.110 0.000 2.334 20 L HA 0.595 4.928 4.340 -0.011 0.000 0.276 20 L C -0.796 175.994 176.870 -0.133 0.000 1.014 20 L CA -0.422 54.355 54.840 -0.107 0.000 0.815 20 L CB 2.909 44.929 42.059 -0.066 0.000 1.268 20 L HN -0.083 nan 8.230 nan 0.000 0.428 21 I N 1.085 121.571 120.570 -0.141 0.000 2.752 21 I HA 0.226 4.390 4.170 -0.011 0.000 0.295 21 I C -1.031 175.058 176.117 -0.047 0.000 1.219 21 I CA -0.552 60.662 61.300 -0.144 0.000 1.030 21 I CB 2.348 40.153 38.000 -0.326 0.000 1.259 21 I HN 0.592 nan 8.210 nan 0.000 0.423 22 D N 8.890 129.331 120.400 0.068 0.000 2.531 22 D HA 0.038 4.672 4.640 -0.011 0.000 0.239 22 D C -1.596 174.741 176.300 0.062 0.000 1.144 22 D CA -1.103 52.946 54.000 0.083 0.000 0.869 22 D CB 1.450 42.325 40.800 0.124 0.000 1.160 22 D HN 0.304 nan 8.370 nan 0.000 0.484 23 P HA -0.120 nan 4.420 nan 0.000 0.225 23 P C 1.044 178.332 177.300 -0.021 0.000 1.148 23 P CA 0.640 63.732 63.100 -0.014 0.000 0.779 23 P CB 0.314 31.999 31.700 -0.025 0.000 0.780 24 E N -1.159 119.011 120.200 -0.049 0.000 2.204 24 E HA -0.146 4.197 4.350 -0.011 0.000 0.195 24 E C 0.401 176.921 176.600 -0.133 0.000 0.990 24 E CA 0.259 56.593 56.400 -0.109 0.000 0.821 24 E CB -0.227 29.375 29.700 -0.163 0.000 0.750 24 E HN 0.176 nan 8.360 nan 0.000 0.477 28 V N 3.196 123.067 119.914 -0.072 0.000 2.307 28 V HA -0.008 4.105 4.120 -0.011 0.000 0.245 28 V C 2.269 178.321 176.094 -0.069 0.000 1.045 28 V CA 2.235 64.492 62.300 -0.073 0.000 1.024 28 V CB -0.655 31.101 31.823 -0.112 0.000 0.651 28 V HN 0.574 nan 8.190 nan 0.000 0.449 29 I N 0.384 120.880 120.570 -0.124 0.000 2.286 29 I HA -0.252 3.911 4.170 -0.011 0.000 0.248 29 I C 2.327 178.336 176.117 -0.179 0.000 1.115 29 I CA 1.982 63.124 61.300 -0.265 0.000 1.392 29 I CB -0.407 37.249 38.000 -0.574 0.000 1.065 29 I HN 0.376 nan 8.210 nan 0.000 0.418 30 D N 0.879 121.208 120.400 -0.120 0.000 2.117 30 D HA -0.176 4.457 4.640 -0.011 0.000 0.197 30 D C 2.333 178.611 176.300 -0.037 0.000 0.987 30 D CA 1.447 55.403 54.000 -0.073 0.000 0.829 30 D CB 0.088 40.865 40.800 -0.039 0.000 0.961 30 D HN 0.133 nan 8.370 nan 0.000 0.460 31 R N -0.499 119.984 120.500 -0.028 0.000 2.075 31 R HA -0.002 4.332 4.340 -0.011 0.000 0.232 31 R C 2.499 178.807 176.300 0.014 0.000 1.126 31 R CA 0.811 56.908 56.100 -0.005 0.000 0.963 31 R CB -0.248 30.049 30.300 -0.005 0.000 0.858 31 R HN 0.276 nan 8.270 nan 0.000 0.435 32 L N 0.249 121.487 121.223 0.025 0.000 2.056 32 L HA -0.155 4.179 4.340 -0.011 0.000 0.207 32 L C 2.295 179.198 176.870 0.055 0.000 1.078 32 L CA 1.185 56.069 54.840 0.074 0.000 0.749 32 L CB -0.334 41.815 42.059 0.149 0.000 0.901 32 L HN 0.182 nan 8.230 nan 0.000 0.433 33 I N -0.177 120.406 120.570 0.023 0.000 2.226 33 I HA -0.279 3.885 4.170 -0.011 0.000 0.245 33 I C 1.937 178.056 176.117 0.004 0.000 1.100 33 I CA 1.117 62.423 61.300 0.011 0.000 1.374 33 I CB -0.360 37.626 38.000 -0.024 0.000 1.057 33 I HN 0.238 nan 8.210 nan 0.000 0.413 34 D N 0.607 121.010 120.400 0.005 0.000 2.263 34 D HA -0.125 4.508 4.640 -0.011 0.000 0.208 34 D C 2.144 178.451 176.300 0.011 0.000 0.971 34 D CA 0.768 54.774 54.000 0.009 0.000 0.867 34 D CB -0.074 40.733 40.800 0.011 0.000 0.929 34 D HN 0.109 nan 8.370 nan 0.000 0.492 35 K N -0.914 119.495 120.400 0.016 0.000 2.487 35 K HA 0.272 4.585 4.320 -0.011 0.000 0.192 35 K C 1.488 178.092 176.600 0.007 0.000 1.027 35 K CA 0.538 56.834 56.287 0.016 0.000 1.054 35 K CB 0.298 32.815 32.500 0.029 0.000 0.824 35 K HN 0.398 nan 8.250 nan 0.000 0.510 36 G N 0.541 109.342 108.800 0.001 0.000 2.163 36 G HA2 -0.182 3.771 3.960 -0.011 0.000 0.213 36 G HA3 -0.182 3.771 3.960 -0.011 0.000 0.213 36 G C 0.110 174.993 174.900 -0.029 0.000 0.991 36 G CA -0.168 44.922 45.100 -0.016 0.000 0.653 36 G HN 0.442 nan 8.290 nan 0.000 0.518 37 I N 1.521 122.088 120.570 -0.005 0.000 2.474 37 I HA 0.367 4.530 4.170 -0.011 0.000 0.287 37 I C 0.958 177.069 176.117 -0.011 0.000 1.048 37 I CA -0.644 60.655 61.300 -0.001 0.000 1.383 37 I CB 1.033 39.068 38.000 0.059 0.000 1.412 37 I HN -0.009 nan 8.210 nan 0.000 0.531 38 I N 5.907 126.432 120.570 -0.075 0.000 2.395 38 I HA 0.154 4.318 4.170 -0.011 0.000 0.289 38 I C -0.491 175.614 176.117 -0.021 0.000 1.023 38 I CA 0.001 61.226 61.300 -0.125 0.000 1.350 38 I CB 0.615 38.423 38.000 -0.320 0.000 1.409 38 I HN 0.379 nan 8.210 nan 0.000 0.507 39 F N 6.870 126.740 119.950 -0.133 0.000 2.467 39 F HA 0.578 5.098 4.527 -0.011 0.000 0.336 39 F C -0.645 175.050 175.800 -0.175 0.000 1.123 39 F CA -0.558 57.374 58.000 -0.112 0.000 0.964 39 F CB 1.345 40.281 39.000 -0.105 0.000 1.136 39 F HN 0.005 nan 8.300 nan 0.000 0.447 40 V N 6.425 126.090 119.914 -0.416 0.000 2.444 40 V HA 0.367 4.480 4.120 -0.011 0.000 0.294 40 V C -0.647 175.257 176.094 -0.317 0.000 1.022 40 V CA -0.994 61.139 62.300 -0.278 0.000 0.850 40 V CB 1.469 33.188 31.823 -0.173 0.000 0.992 40 V HN 0.498 nan 8.190 nan 0.000 0.426 41 V N 3.766 123.513 119.914 -0.278 0.000 2.432 41 V HA 0.265 4.378 4.120 -0.011 0.000 0.271 41 V C 0.170 176.235 176.094 -0.049 0.000 1.046 41 V CA -0.178 62.006 62.300 -0.193 0.000 0.945 41 V CB 1.162 32.784 31.823 -0.334 0.000 0.992 41 V HN 1.026 nan 8.190 nan 0.000 0.471 42 C N 5.670 124.973 119.300 0.005 0.000 2.534 42 C HA 0.766 5.220 4.460 -0.011 0.000 0.309 42 C C 0.024 175.054 174.990 0.066 0.000 1.072 42 C CA -0.092 58.949 59.018 0.038 0.000 1.441 42 C CB -0.093 27.661 27.740 0.023 0.000 1.906 42 C HN 0.970 nan 8.230 nan 0.000 0.429 43 S N 2.529 118.275 115.700 0.077 0.000 2.638 43 S HA 0.668 5.131 4.470 -0.011 0.000 0.274 43 S C 0.926 175.562 174.600 0.060 0.000 1.157 43 S CA 0.400 58.645 58.200 0.076 0.000 0.826 43 S CB 1.363 64.623 63.200 0.101 0.000 1.139 43 S HN 1.030 nan 8.310 nan 0.000 0.474 44 G N 0.969 109.796 108.800 0.045 0.000 2.534 44 G HA2 0.087 4.040 3.960 -0.011 0.000 0.217 44 G HA3 0.087 4.040 3.960 -0.011 0.000 0.217 44 G C 0.534 175.448 174.900 0.023 0.000 1.128 44 G CA 0.127 45.241 45.100 0.023 0.000 0.784 44 G HN 0.616 nan 8.290 nan 0.000 0.542 45 R N 0.462 120.993 120.500 0.051 0.000 2.679 45 R HA 0.226 4.560 4.340 -0.011 0.000 0.269 45 R C 0.241 176.587 176.300 0.078 0.000 1.076 45 R CA -0.154 55.985 56.100 0.065 0.000 1.160 45 R CB 0.487 30.838 30.300 0.084 0.000 1.054 45 R HN 0.333 nan 8.270 nan 0.000 0.507 46 Q N 0.791 120.638 119.800 0.080 0.000 2.443 46 Q HA -0.049 4.284 4.340 -0.011 0.000 0.232 46 Q C 0.808 176.882 176.000 0.124 0.000 1.026 46 Q CA -0.191 55.659 55.803 0.079 0.000 0.924 46 Q CB 0.299 29.080 28.738 0.073 0.000 1.256 46 Q HN 0.518 nan 8.270 nan 0.000 0.519 47 F N 1.726 121.648 119.950 -0.047 0.000 2.095 47 F HA -0.263 4.257 4.527 -0.012 0.000 0.298 47 F C 2.287 178.052 175.800 -0.058 0.000 1.104 47 F CA 2.102 60.040 58.000 -0.103 0.000 1.232 47 F CB -0.597 38.266 39.000 -0.228 0.000 0.987 47 F HN 0.664 nan 8.300 nan 0.000 0.475 48 S N -1.196 114.399 115.700 -0.174 0.000 2.387 48 S HA -0.271 4.193 4.470 -0.011 0.000 0.230 48 S C 2.297 176.821 174.600 -0.125 0.000 1.035 48 S CA 1.548 59.620 58.200 -0.214 0.000 1.014 48 S CB -1.301 61.870 63.200 -0.049 0.000 0.836 48 S HN 0.481 nan 8.310 nan 0.000 0.466 49 S N 1.453 117.129 115.700 -0.040 0.000 2.371 49 S HA -0.070 4.394 4.470 -0.011 0.000 0.224 49 S C 1.926 176.560 174.600 0.057 0.000 1.029 49 S CA 1.089 59.292 58.200 0.005 0.000 0.978 49 S CB -0.492 62.725 63.200 0.028 0.000 0.833 49 S HN 0.706 nan 8.310 nan 0.000 0.466 50 E N -0.417 119.847 120.200 0.106 0.000 2.106 50 E HA -0.099 4.244 4.350 -0.011 0.000 0.192 50 E C 1.662 178.480 176.600 0.363 0.000 0.984 50 E CA 1.077 57.660 56.400 0.305 0.000 0.806 50 E CB -0.222 29.730 29.700 0.419 0.000 0.750 50 E HN 0.544 nan 8.360 nan 0.000 0.458 51 F N 1.819 121.639 119.950 -0.216 0.000 2.259 51 F HA -0.051 4.470 4.527 -0.011 0.000 0.298 51 F C 1.844 177.586 175.800 -0.097 0.000 1.088 51 F CA 1.168 58.970 58.000 -0.331 0.000 1.358 51 F CB 0.150 38.561 39.000 -0.981 0.000 1.040 51 F HN -0.190 nan 8.300 nan 0.000 0.505 52 K N -0.549 119.851 120.400 0.001 0.000 2.076 52 K HA -0.113 4.201 4.320 -0.011 0.000 0.204 52 K C 1.923 178.493 176.600 -0.050 0.000 1.051 52 K CA 1.199 57.452 56.287 -0.056 0.000 0.949 52 K CB -0.550 31.920 32.500 -0.050 0.000 0.726 52 K HN 0.182 nan 8.250 nan 0.000 0.443 53 L N 0.274 121.487 121.223 -0.015 0.000 2.083 53 L HA -0.091 4.242 4.340 -0.011 0.000 0.209 53 L C 1.090 177.795 176.870 -0.275 0.000 1.083 53 L CA 1.725 56.475 54.840 -0.150 0.000 0.752 53 L CB -0.113 41.843 42.059 -0.172 0.000 0.899 53 L HN 0.036 nan 8.230 nan 0.000 0.433 54 F N -0.899 119.038 119.950 -0.021 0.000 2.668 54 F HA 0.361 4.881 4.527 -0.012 0.000 0.297 54 F C 1.951 177.703 175.800 -0.080 0.000 1.124 54 F CA 0.266 58.251 58.000 -0.025 0.000 1.353 54 F CB -0.803 38.227 39.000 0.051 0.000 0.992 54 F HN 0.083 nan 8.300 nan 0.000 0.524 55 A N 1.099 123.906 122.820 -0.022 0.000 1.915 55 A HA -0.219 4.095 4.320 -0.011 0.000 0.220 55 A C -0.121 177.428 177.584 -0.059 0.000 1.198 55 A CA 2.003 53.970 52.037 -0.117 0.000 0.647 55 A CB -1.782 17.145 19.000 -0.122 0.000 0.825 55 A HN 0.254 nan 8.150 nan 0.000 0.456 56 P HA -0.049 nan 4.420 nan 0.000 0.220 56 P C 0.953 178.304 177.300 0.084 0.000 1.148 56 P CA 1.229 64.340 63.100 0.018 0.000 0.803 56 P CB -0.079 31.621 31.700 0.001 0.000 0.782 57 I N -4.481 116.127 120.570 0.063 0.000 3.658 57 I HA 0.286 4.449 4.170 -0.011 0.000 0.328 57 I C 1.430 177.473 176.117 -0.124 0.000 1.567 57 I CA -0.506 60.779 61.300 -0.026 0.000 1.078 57 I CB -0.104 37.849 38.000 -0.078 0.000 1.267 57 I HN -0.205 nan 8.210 nan 0.000 0.495 58 K N 1.873 122.290 120.400 0.028 0.000 2.211 58 K HA -0.232 4.082 4.320 -0.011 0.000 0.204 58 K C 1.787 178.536 176.600 0.248 0.000 1.047 58 K CA 2.046 58.385 56.287 0.085 0.000 0.935 58 K CB -0.687 31.569 32.500 -0.406 0.000 0.728 58 K HN 0.677 nan 8.250 nan 0.000 0.452 59 H N 0.822 119.991 119.070 0.166 0.000 2.524 59 H HA 0.088 4.638 4.556 -0.011 0.000 0.282 59 H C 0.649 176.091 175.328 0.189 0.000 1.016 59 H CA 0.729 56.905 56.048 0.213 0.000 1.270 59 H CB 0.002 29.837 29.762 0.122 0.000 1.394 59 H HN 0.305 nan 8.280 nan 0.000 0.568 60 K N 0.703 120.865 120.400 -0.396 0.000 2.358 60 K HA 0.310 4.623 4.320 -0.011 0.000 0.197 60 K C 0.200 176.736 176.600 -0.106 0.000 1.025 60 K CA -0.114 56.024 56.287 -0.248 0.000 1.104 60 K CB 1.017 33.287 32.500 -0.383 0.000 0.855 60 K HN 0.160 nan 8.250 nan 0.000 0.531 61 L N 1.143 122.329 121.223 -0.063 0.000 2.332 61 L HA 0.486 4.819 4.340 -0.011 0.000 0.269 61 L C -0.167 176.605 176.870 -0.164 0.000 1.016 61 L CA -1.125 53.605 54.840 -0.184 0.000 0.809 61 L CB 1.144 42.916 42.059 -0.479 0.000 1.280 61 L HN -0.114 nan 8.230 nan 0.000 0.447 62 L N 0.760 121.832 121.223 -0.252 0.000 2.331 62 L HA 0.483 4.816 4.340 -0.011 0.000 0.275 62 L C -1.407 175.255 176.870 -0.347 0.000 1.022 62 L CA -0.614 54.155 54.840 -0.118 0.000 0.812 62 L CB 1.568 43.643 42.059 0.028 0.000 1.257 62 L HN 0.369 nan 8.230 nan 0.000 0.435 63 Y N 2.626 122.971 120.300 0.075 0.000 2.361 63 Y HA 0.538 5.081 4.550 -0.012 0.000 0.337 63 Y C -0.248 175.677 175.900 0.040 0.000 0.965 63 Y CA -0.523 57.624 58.100 0.079 0.000 1.091 63 Y CB 1.726 40.292 38.460 0.176 0.000 1.182 63 Y HN 0.295 nan 8.280 nan 0.000 0.450 64 I N 3.736 124.404 120.570 0.163 0.000 2.389 64 I HA 0.452 4.615 4.170 -0.011 0.000 0.288 64 I C -0.146 176.044 176.117 0.121 0.000 0.999 64 I CA -0.461 60.901 61.300 0.104 0.000 1.129 64 I CB 1.751 39.784 38.000 0.055 0.000 1.288 64 I HN 0.703 nan 8.210 nan 0.000 0.444 65 T N -0.244 114.366 114.554 0.095 0.000 2.930 65 T HA 0.427 4.771 4.350 -0.011 0.000 0.290 65 T C -0.132 174.592 174.700 0.040 0.000 1.052 65 T CA -0.543 61.614 62.100 0.094 0.000 1.017 65 T CB 1.622 70.556 68.868 0.111 0.000 1.137 65 T HN 0.669 nan 8.240 nan 0.000 0.511 66 D N 0.172 120.589 120.400 0.028 0.000 2.751 66 D HA -0.047 4.587 4.640 -0.011 0.000 0.233 66 D C 1.026 177.322 176.300 -0.006 0.000 1.149 66 D CA 1.743 55.737 54.000 -0.009 0.000 0.682 66 D CB -1.522 39.258 40.800 -0.035 0.000 1.068 66 D HN 1.554 nan 8.370 nan 0.000 0.429 67 G N -1.588 107.216 108.800 0.008 0.000 2.160 67 G HA2 0.050 4.003 3.960 -0.011 0.000 0.251 67 G HA3 0.050 4.003 3.960 -0.011 0.000 0.251 67 G C 1.055 175.940 174.900 -0.024 0.000 1.008 67 G CA 0.720 45.824 45.100 0.006 0.000 0.724 67 G HN 1.624 nan 8.290 nan 0.000 0.514 68 G N -2.211 106.571 108.800 -0.030 0.000 2.168 68 G HA2 0.057 4.010 3.960 -0.011 0.000 0.197 68 G HA3 0.057 4.010 3.960 -0.011 0.000 0.197 68 G C 1.140 175.965 174.900 -0.125 0.000 0.997 68 G CA 1.327 46.372 45.100 -0.091 0.000 0.658 68 G HN 2.081 nan 8.290 nan 0.000 0.513 69 T N -2.152 112.390 114.554 -0.020 0.000 3.065 69 T HA 0.535 4.878 4.350 -0.011 0.000 0.252 69 T C 0.576 175.370 174.700 0.156 0.000 1.099 69 T CA 0.827 62.975 62.100 0.080 0.000 1.063 69 T CB 0.881 69.772 68.868 0.039 0.000 0.948 69 T HN 0.934 nan 8.240 nan 0.000 0.506 70 V N 1.244 121.199 119.914 0.069 0.000 2.733 70 V HA 0.609 4.723 4.120 -0.011 0.000 0.306 70 V C -0.968 175.123 176.094 -0.006 0.000 1.084 70 V CA -1.064 61.232 62.300 -0.005 0.000 0.905 70 V CB 2.298 34.076 31.823 -0.075 0.000 1.010 70 V HN 0.129 nan 8.190 nan 0.000 0.424 71 V N 5.372 125.249 119.914 -0.060 0.000 2.444 71 V HA 0.795 4.909 4.120 -0.011 0.000 0.294 71 V C -0.174 175.876 176.094 -0.075 0.000 1.022 71 V CA -0.617 61.663 62.300 -0.035 0.000 0.850 71 V CB 1.743 33.533 31.823 -0.055 0.000 0.992 71 V HN 1.081 nan 8.190 nan 0.000 0.426 72 R N 1.635 122.120 120.500 -0.026 0.000 2.710 72 R HA 0.782 5.116 4.340 -0.011 0.000 0.270 72 R C -0.480 175.857 176.300 0.062 0.000 1.021 72 R CA -0.675 55.372 56.100 -0.089 0.000 0.889 72 R CB 1.849 31.935 30.300 -0.358 0.000 1.243 72 R HN 0.608 nan 8.270 nan 0.000 0.464 73 T N -2.222 112.352 114.554 0.033 0.000 2.884 73 T HA 0.413 4.756 4.350 -0.011 0.000 0.277 73 T C -1.859 172.904 174.700 0.105 0.000 0.976 73 T CA -1.986 60.208 62.100 0.157 0.000 0.956 73 T CB 1.393 70.338 68.868 0.128 0.000 1.113 73 T HN 0.383 nan 8.240 nan 0.000 0.554 74 P HA 0.082 nan 4.420 nan 0.000 0.222 74 P C 1.141 178.471 177.300 0.051 0.000 1.147 74 P CA 0.581 63.828 63.100 0.244 0.000 0.790 74 P CB 0.084 32.105 31.700 0.536 0.000 0.780 75 K N -1.204 119.223 120.400 0.046 0.000 2.399 75 K HA 0.141 4.455 4.320 -0.011 0.000 0.196 75 K C 0.864 177.427 176.600 -0.062 0.000 1.103 75 K CA 0.320 56.615 56.287 0.013 0.000 0.986 75 K CB 0.337 32.877 32.500 0.066 0.000 0.952 75 K HN 0.497 nan 8.250 nan 0.000 0.541 76 E N -0.558 119.592 120.200 -0.084 0.000 2.383 76 E HA 0.405 4.749 4.350 -0.011 0.000 0.275 76 E C -1.060 175.449 176.600 -0.152 0.000 0.918 76 E CA -0.796 55.538 56.400 -0.109 0.000 0.764 76 E CB 1.401 31.070 29.700 -0.052 0.000 1.252 76 E HN 0.002 nan 8.360 nan 0.000 0.449 77 I N 3.050 123.517 120.570 -0.172 0.000 2.416 77 I HA 0.052 4.216 4.170 -0.011 0.000 0.288 77 I C 1.016 177.053 176.117 -0.133 0.000 1.051 77 I CA -0.274 60.912 61.300 -0.189 0.000 1.375 77 I CB 0.737 38.614 38.000 -0.206 0.000 1.407 77 I HN 0.576 nan 8.210 nan 0.000 0.516 78 L N 4.843 125.993 121.223 -0.122 0.000 2.253 78 L HA 0.141 4.474 4.340 -0.011 0.000 0.205 78 L C 0.506 177.249 176.870 -0.213 0.000 1.078 78 L CA 0.698 55.489 54.840 -0.082 0.000 0.805 78 L CB -0.126 41.963 42.059 0.050 0.000 0.963 78 L HN 0.500 nan 8.230 nan 0.000 0.459 79 K N 0.295 120.483 120.400 -0.353 0.000 2.561 79 K HA 0.311 4.624 4.320 -0.011 0.000 0.254 79 K C -0.849 175.477 176.600 -0.457 0.000 0.942 79 K CA -0.350 55.602 56.287 -0.557 0.000 0.818 79 K CB 1.595 33.421 32.500 -1.124 0.000 1.306 79 K HN 0.023 nan 8.250 nan 0.000 0.435 80 T N 0.190 114.476 114.554 -0.446 0.000 2.908 80 T HA 0.540 4.884 4.350 -0.011 0.000 0.290 80 T C -0.915 173.530 174.700 -0.425 0.000 1.034 80 T CA -0.526 61.394 62.100 -0.299 0.000 1.010 80 T CB 0.783 69.543 68.868 -0.179 0.000 1.068 80 T HN 0.393 nan 8.240 nan 0.000 0.481 81 Y N 2.153 122.387 120.300 -0.110 0.000 2.836 81 Y HA 0.391 4.935 4.550 -0.010 0.000 0.359 81 Y C -2.143 173.734 175.900 -0.038 0.000 1.060 81 Y CA -2.080 55.977 58.100 -0.071 0.000 1.161 81 Y CB 0.547 38.968 38.460 -0.065 0.000 1.225 81 Y HN 0.562 nan 8.280 nan 0.000 0.621 85 E N 0.911 121.109 120.200 -0.003 0.000 2.114 85 E HA -0.269 4.075 4.350 -0.011 0.000 0.199 85 E C 1.039 177.277 176.600 -0.603 0.000 1.008 85 E CA 1.985 58.108 56.400 -0.463 0.000 0.810 85 E CB 0.270 29.818 29.700 -0.255 0.000 0.739 85 E HN 0.512 nan 8.360 nan 0.000 0.456 86 D N 0.116 120.353 120.400 -0.271 0.000 2.264 86 D HA -0.171 4.463 4.640 -0.011 0.000 0.208 86 D C 1.873 178.084 176.300 -0.149 0.000 0.966 86 D CA 0.591 54.478 54.000 -0.188 0.000 0.864 86 D CB -0.182 40.579 40.800 -0.066 0.000 0.933 86 D HN 0.261 nan 8.370 nan 0.000 0.499 87 I N 1.173 121.651 120.570 -0.154 0.000 2.188 87 I HA -0.120 4.043 4.170 -0.011 0.000 0.237 87 I C 2.703 178.528 176.117 -0.488 0.000 1.073 87 I CA 0.757 61.930 61.300 -0.212 0.000 1.359 87 I CB -1.594 36.382 38.000 -0.040 0.000 1.083 87 I HN 0.309 nan 8.210 nan 0.000 0.412 88 W N 2.333 123.438 121.300 -0.325 0.000 2.388 88 W HA -0.085 4.567 4.660 -0.014 0.000 0.294 88 W C 1.934 178.221 176.519 -0.386 0.000 1.212 88 W CA 0.542 57.656 57.345 -0.385 0.000 1.271 88 W CB -1.236 28.170 29.460 -0.090 0.000 1.126 88 W HN 0.123 nan 8.180 nan 0.000 0.535 89 K N 0.772 120.730 120.400 -0.737 0.000 2.103 89 K HA 0.029 4.342 4.320 -0.011 0.000 0.204 89 K C 1.829 178.221 176.600 -0.347 0.000 1.052 89 K CA 0.919 56.865 56.287 -0.568 0.000 0.945 89 K CB -0.625 31.444 32.500 -0.719 0.000 0.722 89 K HN 0.084 nan 8.250 nan 0.000 0.443 96 R N 0.903 121.433 120.500 0.051 0.000 2.073 96 R HA -0.182 4.152 4.340 -0.011 0.000 0.234 96 R C 1.563 177.936 176.300 0.120 0.000 1.134 96 R CA 2.476 58.680 56.100 0.173 0.000 0.952 96 R CB -0.042 30.366 30.300 0.180 0.000 0.850 96 R HN 0.572 nan 8.270 nan 0.000 0.433 97 D N -0.443 120.010 120.400 0.089 0.000 2.240 97 D HA -0.046 4.587 4.640 -0.011 0.000 0.206 97 D C 1.171 177.514 176.300 0.072 0.000 0.963 97 D CA 1.012 55.056 54.000 0.073 0.000 0.863 97 D CB 0.228 41.063 40.800 0.059 0.000 0.973 97 D HN 0.431 nan 8.370 nan 0.000 0.501 98 E N -0.518 119.733 120.200 0.086 0.000 2.465 98 E HA 0.135 4.478 4.350 -0.011 0.000 0.209 98 E C 0.056 176.706 176.600 0.083 0.000 0.951 98 E CA 0.081 56.531 56.400 0.083 0.000 0.997 98 E CB 1.131 30.889 29.700 0.097 0.000 1.025 98 E HN 0.034 nan 8.360 nan 0.000 0.500 99 L N 1.875 123.154 121.223 0.092 0.000 2.839 99 L HA 0.206 4.539 4.340 -0.011 0.000 0.259 99 L C -1.913 175.013 176.870 0.093 0.000 1.369 99 L CA -0.988 53.897 54.840 0.074 0.000 0.845 99 L CB 1.153 43.245 42.059 0.055 0.000 1.181 99 L HN -0.104 nan 8.230 nan 0.000 0.529 100 P HA -0.094 nan 4.420 nan 0.000 0.230 100 P C 1.212 178.570 177.300 0.097 0.000 1.158 100 P CA 0.802 63.962 63.100 0.099 0.000 0.769 100 P CB 0.518 32.264 31.700 0.077 0.000 0.807 101 A N -1.040 121.838 122.820 0.097 0.000 2.123 101 A HA 0.049 4.362 4.320 -0.011 0.000 0.214 101 A C 1.271 178.959 177.584 0.172 0.000 1.152 101 A CA 0.308 52.422 52.037 0.128 0.000 0.728 101 A CB -0.895 18.196 19.000 0.153 0.000 0.814 101 A HN 0.231 nan 8.150 nan 0.000 0.464 102 C N 0.793 120.187 119.300 0.156 0.000 2.382 102 C HA 0.529 4.982 4.460 -0.011 0.000 0.363 102 C C 0.075 175.157 174.990 0.153 0.000 1.213 102 C CA -1.075 58.031 59.018 0.148 0.000 2.363 102 C CB 0.558 28.361 27.740 0.105 0.000 2.397 102 C HN 0.516 nan 8.230 nan 0.000 0.573 103 D N -0.490 120.001 120.400 0.151 0.000 2.442 103 D HA 0.640 5.273 4.640 -0.011 0.000 0.254 103 D C -1.159 175.152 176.300 0.017 0.000 1.069 103 D CA 0.151 54.158 54.000 0.013 0.000 1.017 103 D CB 1.860 42.648 40.800 -0.020 0.000 1.172 103 D HN 0.719 nan 8.370 nan 0.000 0.561 104 Y N -1.947 118.092 120.300 -0.435 0.000 2.609 104 Y HA 0.691 5.232 4.550 -0.014 0.000 0.336 104 Y C -1.744 173.630 175.900 -0.877 0.000 1.129 104 Y CA -1.332 56.454 58.100 -0.524 0.000 1.040 104 Y CB 0.985 39.236 38.460 -0.349 0.000 1.310 104 Y HN 0.154 nan 8.280 nan 0.000 0.460 105 F N 0.590 120.506 119.950 -0.058 0.000 2.601 105 F HA 0.869 5.386 4.527 -0.016 0.000 0.309 105 F C -0.478 175.312 175.800 -0.016 0.000 1.089 105 F CA -1.179 56.823 58.000 0.002 0.000 0.940 105 F CB 2.628 41.632 39.000 0.007 0.000 1.273 105 F HN 0.850 nan 8.300 nan 0.000 0.450 106 A N 1.582 124.593 122.820 0.319 0.000 2.335 106 A HA 0.888 5.202 4.320 -0.011 0.000 0.304 106 A C -1.127 176.589 177.584 0.219 0.000 1.118 106 A CA -0.566 51.628 52.037 0.261 0.000 0.757 106 A CB 0.772 19.938 19.000 0.276 0.000 1.188 106 A HN 1.010 nan 8.150 nan 0.000 0.460 107 A N 2.018 124.875 122.820 0.060 0.000 2.324 107 A HA 0.875 5.188 4.320 -0.011 0.000 0.330 107 A C 0.481 177.996 177.584 -0.115 0.000 1.165 107 A CA 0.162 52.169 52.037 -0.049 0.000 0.813 107 A CB 0.761 19.679 19.000 -0.136 0.000 1.197 107 A HN 1.611 nan 8.150 nan 0.000 0.484 108 T N -1.120 113.305 114.554 -0.215 0.000 2.919 108 T HA 0.632 4.976 4.350 -0.011 0.000 0.282 108 T C -2.261 172.238 174.700 -0.334 0.000 1.020 108 T CA -1.722 60.199 62.100 -0.300 0.000 0.994 108 T CB 1.227 69.822 68.868 -0.455 0.000 1.180 108 T HN 0.202 nan 8.240 nan 0.000 0.566 109 P HA 0.094 nan 4.420 nan 0.000 0.226 109 P C 0.551 177.690 177.300 -0.268 0.000 1.153 109 P CA 0.817 63.771 63.100 -0.242 0.000 0.777 109 P CB 0.113 31.686 31.700 -0.212 0.000 0.794 110 D N -1.801 118.313 120.400 -0.477 0.000 2.379 110 D HA 0.129 4.762 4.640 -0.011 0.000 0.218 110 D C 0.628 176.722 176.300 -0.343 0.000 1.006 110 D CA 0.740 54.483 54.000 -0.429 0.000 0.893 110 D CB 0.415 40.894 40.800 -0.535 0.000 1.019 110 D HN 0.226 nan 8.370 nan 0.000 0.503 111 F N -0.943 118.894 119.950 -0.189 0.000 2.779 111 F HA 0.508 5.028 4.527 -0.012 0.000 0.316 111 F C -1.191 174.401 175.800 -0.348 0.000 1.164 111 F CA -1.810 56.036 58.000 -0.258 0.000 0.924 111 F CB 1.211 40.031 39.000 -0.301 0.000 1.348 111 F HN -0.265 nan 8.300 nan 0.000 0.467 112 C N 2.016 121.289 119.300 -0.045 0.000 2.364 112 C HA 0.764 5.217 4.460 -0.011 0.000 0.324 112 C C -0.908 174.066 174.990 -0.026 0.000 1.234 112 C CA -0.804 58.161 59.018 -0.090 0.000 1.417 112 C CB -0.711 26.939 27.740 -0.151 0.000 2.101 112 C HN 0.580 nan 8.230 nan 0.000 0.466 113 F N 4.213 124.288 119.950 0.209 0.000 2.412 113 F HA 0.581 5.101 4.527 -0.013 0.000 0.348 113 F C 0.827 176.780 175.800 0.254 0.000 1.102 113 F CA 0.257 58.379 58.000 0.203 0.000 1.196 113 F CB 0.959 40.054 39.000 0.159 0.000 1.144 113 F HN 0.791 nan 8.300 nan 0.000 0.541 114 A N 2.733 125.812 122.820 0.431 0.000 2.515 114 A HA 0.554 4.867 4.320 -0.011 0.000 0.298 114 A C 0.148 177.774 177.584 0.070 0.000 1.059 114 A CA -0.636 51.562 52.037 0.267 0.000 0.698 114 A CB 1.204 20.546 19.000 0.569 0.000 1.289 114 A HN 0.813 nan 8.150 nan 0.000 0.404 115 E N 0.071 120.195 120.200 -0.128 0.000 2.400 115 E HA 0.003 4.347 4.350 -0.011 0.000 0.195 115 E C -0.739 175.757 176.600 -0.173 0.000 1.012 115 E CA 0.299 56.616 56.400 -0.139 0.000 0.875 115 E CB 0.468 30.055 29.700 -0.188 0.000 0.859 115 E HN 0.588 nan 8.360 nan 0.000 0.498 116 D N -0.299 119.972 120.400 -0.216 0.000 2.454 116 D HA 0.155 4.788 4.640 -0.011 0.000 0.247 116 D C 0.391 176.417 176.300 -0.456 0.000 1.129 116 D CA -0.459 53.395 54.000 -0.244 0.000 0.877 116 D CB 1.219 41.918 40.800 -0.169 0.000 1.082 116 D HN 0.045 nan 8.370 nan 0.000 0.537 117 G N 1.840 110.233 108.800 -0.679 0.000 3.088 117 G HA2 0.170 4.123 3.960 -0.011 0.000 0.212 117 G HA3 0.170 4.123 3.960 -0.011 0.000 0.212 117 G C 1.019 175.416 174.900 -0.837 0.000 1.173 117 G CA 0.115 44.356 45.100 -1.431 0.000 0.779 117 G HN 0.500 nan 8.290 nan 0.000 0.540 118 G N 0.330 108.923 108.800 -0.345 0.000 3.159 118 G HA2 0.289 4.243 3.960 -0.011 0.000 0.232 118 G HA3 0.289 4.243 3.960 -0.011 0.000 0.232 118 G C 0.895 175.875 174.900 0.133 0.000 1.116 118 G CA 0.635 45.727 45.100 -0.015 0.000 0.767 118 G HN 0.518 nan 8.290 nan 0.000 0.547 119 S N 0.369 116.117 115.700 0.080 0.000 2.603 119 S HA 0.375 4.839 4.470 -0.011 0.000 0.268 119 S C -1.414 173.349 174.600 0.272 0.000 1.317 119 S CA -0.915 57.378 58.200 0.154 0.000 1.012 119 S CB 2.195 65.463 63.200 0.113 0.000 0.926 119 S HN -0.115 nan 8.310 nan 0.000 0.539 120 P HA -0.057 nan 4.420 nan 0.000 0.215 120 P C 1.413 178.768 177.300 0.091 0.000 1.153 120 P CA 0.565 63.750 63.100 0.142 0.000 0.853 120 P CB -0.029 31.717 31.700 0.077 0.000 0.788 121 I N -1.996 118.574 120.570 0.000 0.000 2.353 121 I HA -0.144 4.019 4.170 -0.011 0.000 0.248 121 I C 2.068 178.143 176.117 -0.069 0.000 1.119 121 I CA 0.920 62.123 61.300 -0.162 0.000 1.417 121 I CB -0.736 36.860 38.000 -0.674 0.000 1.078 121 I HN -0.201 nan 8.210 nan 0.000 0.421 122 F N 0.852 120.758 119.950 -0.074 0.000 2.095 122 F HA -0.310 4.209 4.527 -0.013 0.000 0.298 122 F C 2.662 178.348 175.800 -0.191 0.000 1.104 122 F CA 2.029 59.970 58.000 -0.099 0.000 1.232 122 F CB -0.537 38.396 39.000 -0.112 0.000 0.987 122 F HN 0.203 nan 8.300 nan 0.000 0.475 123 H N -0.332 118.823 119.070 0.143 0.000 2.387 123 H HA -0.164 4.385 4.556 -0.012 0.000 0.299 123 H C 2.242 177.466 175.328 -0.172 0.000 1.099 123 H CA 1.800 57.850 56.048 0.002 0.000 1.315 123 H CB -0.620 29.174 29.762 0.053 0.000 1.380 123 H HN 0.355 nan 8.280 nan 0.000 0.513 124 L N 0.875 122.022 121.223 -0.126 0.000 2.027 124 L HA -0.126 4.208 4.340 -0.011 0.000 0.206 124 L C 2.379 178.907 176.870 -0.571 0.000 1.074 124 L CA 1.187 55.815 54.840 -0.354 0.000 0.745 124 L CB -0.656 41.174 42.059 -0.382 0.000 0.898 124 L HN 0.104 nan 8.230 nan 0.000 0.433 125 L N -0.821 120.143 121.223 -0.432 0.000 2.046 125 L HA -0.210 4.124 4.340 -0.011 0.000 0.208 125 L C 2.817 179.536 176.870 -0.252 0.000 1.077 125 L CA 1.691 56.379 54.840 -0.253 0.000 0.747 125 L CB -0.559 41.388 42.059 -0.186 0.000 0.896 125 L HN 0.306 nan 8.230 nan 0.000 0.432 126 R N -0.215 120.058 120.500 -0.379 0.000 2.075 126 R HA -0.107 4.227 4.340 -0.011 0.000 0.226 126 R C 1.354 177.534 176.300 -0.199 0.000 1.114 126 R CA 1.503 57.415 56.100 -0.314 0.000 0.972 126 R CB 0.152 30.183 30.300 -0.448 0.000 0.869 126 R HN 0.290 nan 8.270 nan 0.000 0.437 127 D N -1.081 119.215 120.400 -0.173 0.000 2.389 127 D HA 0.098 4.731 4.640 -0.011 0.000 0.206 127 D C 1.097 177.325 176.300 -0.119 0.000 1.055 127 D CA 0.459 54.399 54.000 -0.099 0.000 0.856 127 D CB 0.895 41.687 40.800 -0.014 0.000 0.957 127 D HN 0.080 nan 8.370 nan 0.000 0.509 128 S N -0.502 115.080 115.700 -0.197 0.000 2.545 128 S HA 0.035 4.498 4.470 -0.011 0.000 0.232 128 S C 1.162 175.719 174.600 -0.071 0.000 1.070 128 S CA -0.077 58.027 58.200 -0.159 0.000 0.923 128 S CB 0.317 63.383 63.200 -0.222 0.000 0.806 128 S HN 0.145 nan 8.310 nan 0.000 0.506 129 Y N 1.407 121.508 120.300 -0.332 0.000 2.510 129 Y HA 0.342 4.883 4.550 -0.014 0.000 0.273 129 Y C 1.905 177.383 175.900 -0.705 0.000 1.119 129 Y CA -0.470 57.276 58.100 -0.591 0.000 1.286 129 Y CB -0.797 37.136 38.460 -0.879 0.000 1.061 129 Y HN 0.332 nan 8.280 nan 0.000 0.542 130 G N 0.041 108.648 108.800 -0.321 0.000 2.160 130 G HA2 -0.300 3.653 3.960 -0.011 0.000 0.251 130 G HA3 -0.300 3.653 3.960 -0.011 0.000 0.251 130 G C -0.238 174.554 174.900 -0.181 0.000 1.008 130 G CA -0.244 44.722 45.100 -0.225 0.000 0.724 130 G HN 0.108 nan 8.290 nan 0.000 0.514 131 F N 1.183 121.083 119.950 -0.083 0.000 2.429 131 F HA 0.462 4.981 4.527 -0.013 0.000 0.348 131 F C 1.196 176.921 175.800 -0.126 0.000 1.109 131 F CA -1.030 56.903 58.000 -0.111 0.000 1.232 131 F CB 0.624 39.531 39.000 -0.155 0.000 1.157 131 F HN 0.051 nan 8.300 nan 0.000 0.564 135 E N 2.623 122.914 120.200 0.152 0.000 2.289 135 E HA 0.451 4.794 4.350 -0.011 0.000 0.278 135 E C -0.279 176.382 176.600 0.102 0.000 1.032 135 E CA -0.621 55.836 56.400 0.094 0.000 0.854 135 E CB 1.029 30.695 29.700 -0.057 0.000 1.046 135 E HN 0.399 nan 8.360 nan 0.000 0.409 136 V N 1.300 121.279 119.914 0.109 0.000 3.102 136 V HA 0.352 4.466 4.120 -0.011 0.000 0.312 136 V C 0.079 176.188 176.094 0.025 0.000 1.135 136 V CA -0.759 61.588 62.300 0.078 0.000 1.022 136 V CB 1.931 33.814 31.823 0.100 0.000 1.056 136 V HN 0.630 nan 8.190 nan 0.000 0.436 137 D N 0.540 120.948 120.400 0.014 0.000 2.149 137 D HA 0.104 4.737 4.640 -0.011 0.000 0.201 137 D C 0.197 176.504 176.300 0.012 0.000 0.972 137 D CA 2.047 56.049 54.000 0.003 0.000 0.835 137 D CB 0.234 41.037 40.800 0.005 0.000 0.966 137 D HN 0.827 nan 8.370 nan 0.000 0.476 138 D N -0.843 119.572 120.400 0.025 0.000 2.591 138 D HA 0.129 4.763 4.640 -0.011 0.000 0.222 138 D C 0.831 177.170 176.300 0.065 0.000 1.360 138 D CA -0.390 53.641 54.000 0.052 0.000 0.967 138 D CB 0.730 41.557 40.800 0.046 0.000 1.456 138 D HN -0.145 nan 8.370 nan 0.000 0.588 139 I N 1.668 122.312 120.570 0.123 0.000 2.454 139 I HA -0.219 3.945 4.170 -0.011 0.000 0.254 139 I C 2.223 178.477 176.117 0.230 0.000 1.156 139 I CA 1.618 63.017 61.300 0.165 0.000 1.433 139 I CB -0.078 38.114 38.000 0.319 0.000 1.082 139 I HN 0.501 nan 8.210 nan 0.000 0.432 140 T N -2.010 112.642 114.554 0.163 0.000 3.118 140 T HA -0.016 4.327 4.350 -0.011 0.000 0.260 140 T C 1.632 176.342 174.700 0.016 0.000 1.139 140 T CA 0.425 62.556 62.100 0.052 0.000 1.085 140 T CB -0.216 68.655 68.868 0.004 0.000 0.934 140 T HN 0.345 nan 8.240 nan 0.000 0.518 141 R N 0.122 120.648 120.500 0.044 0.000 2.393 141 R HA 0.402 4.735 4.340 -0.011 0.000 0.244 141 R C 0.012 176.330 176.300 0.031 0.000 0.920 141 R CA -0.225 55.889 56.100 0.023 0.000 1.076 141 R CB 0.132 30.442 30.300 0.017 0.000 1.119 141 R HN 0.395 nan 8.270 nan 0.000 0.524 142 L N 0.989 122.248 121.223 0.061 0.000 2.417 142 L HA 0.156 4.490 4.340 -0.011 0.000 0.268 142 L C -0.023 176.937 176.870 0.149 0.000 1.158 142 L CA -0.228 54.640 54.840 0.046 0.000 0.819 142 L CB 0.569 42.569 42.059 -0.098 0.000 1.112 142 L HN -0.121 nan 8.230 nan 0.000 0.458 143 D N 2.833 123.300 120.400 0.112 0.000 2.464 143 D HA 0.405 5.038 4.640 -0.011 0.000 0.243 143 D C -0.783 175.606 176.300 0.149 0.000 1.104 143 D CA -0.350 53.730 54.000 0.133 0.000 0.883 143 D CB 0.540 41.389 40.800 0.081 0.000 1.050 143 D HN 0.367 nan 8.370 nan 0.000 0.524 144 R N 1.805 122.437 120.500 0.219 0.000 2.739 144 R HA 0.407 4.740 4.340 -0.011 0.000 0.271 144 R C 0.358 176.771 176.300 0.188 0.000 1.010 144 R CA -0.728 55.472 56.100 0.166 0.000 0.897 144 R CB 1.529 31.894 30.300 0.108 0.000 1.236 144 R HN 0.397 nan 8.270 nan 0.000 0.466 145 N N -0.175 118.588 118.700 0.105 0.000 2.177 145 N HA -0.014 4.719 4.740 -0.011 0.000 0.218 145 N C -0.601 174.924 175.510 0.025 0.000 1.182 145 N CA -0.143 52.959 53.050 0.087 0.000 0.882 145 N CB 0.568 39.088 38.487 0.056 0.000 1.052 145 N HN 0.520 nan 8.380 nan 0.000 0.519 146 D N 0.539 120.926 120.400 -0.022 0.000 2.720 146 D HA 0.137 4.771 4.640 -0.011 0.000 0.285 146 D C -0.153 176.059 176.300 -0.148 0.000 1.359 146 D CA -0.487 53.465 54.000 -0.080 0.000 0.818 146 D CB -0.047 40.697 40.800 -0.093 0.000 1.108 146 D HN 0.039 nan 8.370 nan 0.000 0.474 147 I N 2.530 122.952 120.570 -0.247 0.000 2.421 147 I HA 0.110 4.274 4.170 -0.011 0.000 0.291 147 I C 1.703 177.703 176.117 -0.195 0.000 1.089 147 I CA -0.256 60.807 61.300 -0.394 0.000 1.354 147 I CB 0.458 37.793 38.000 -1.108 0.000 1.413 147 I HN 0.219 nan 8.210 nan 0.000 0.513 148 I N 2.898 123.395 120.570 -0.123 0.000 3.941 148 I HA 0.319 4.482 4.170 -0.011 0.000 0.321 148 I C 0.575 176.691 176.117 -0.002 0.000 1.284 148 I CA 0.050 61.323 61.300 -0.045 0.000 1.226 148 I CB 0.254 38.223 38.000 -0.052 0.000 1.045 148 I HN 0.468 nan 8.210 nan 0.000 0.420 149 K N 1.184 121.583 120.400 -0.003 0.000 2.557 149 K HA 0.386 4.700 4.320 -0.011 0.000 0.257 149 K C -2.181 174.508 176.600 0.148 0.000 0.933 149 K CA -0.624 55.703 56.287 0.066 0.000 0.820 149 K CB 2.538 35.041 32.500 0.004 0.000 1.330 149 K HN 0.036 nan 8.250 nan 0.000 0.432 150 F N 2.570 122.570 119.950 0.084 0.000 2.493 150 F HA 0.516 5.035 4.527 -0.015 0.000 0.329 150 F C -1.189 174.724 175.800 0.189 0.000 1.126 150 F CA -0.140 57.951 58.000 0.152 0.000 0.937 150 F CB 2.139 41.230 39.000 0.151 0.000 1.146 150 F HN 0.366 nan 8.300 nan 0.000 0.442 151 T N 5.844 120.205 114.554 -0.321 0.000 2.848 151 T HA 0.557 4.900 4.350 -0.011 0.000 0.285 151 T C -1.017 173.632 174.700 -0.085 0.000 0.995 151 T CA -0.580 61.499 62.100 -0.034 0.000 0.970 151 T CB 1.683 70.657 68.868 0.177 0.000 0.976 151 T HN 0.355 nan 8.240 nan 0.000 0.441 152 V N 3.808 123.776 119.914 0.089 0.000 2.472 152 V HA 0.654 4.767 4.120 -0.011 0.000 0.290 152 V C -0.687 175.592 176.094 0.308 0.000 1.037 152 V CA -0.892 61.472 62.300 0.107 0.000 0.908 152 V CB 1.211 32.984 31.823 -0.083 0.000 0.985 152 V HN 0.829 nan 8.190 nan 0.000 0.454 153 F N 3.864 123.874 119.950 0.101 0.000 2.540 153 F HA 0.686 5.220 4.527 0.012 0.000 0.317 153 F C -0.650 175.108 175.800 -0.069 0.000 1.104 153 F CA -0.283 57.656 58.000 -0.101 0.000 0.913 153 F CB 1.474 40.417 39.000 -0.095 0.000 1.170 153 F HN 0.649 nan 8.300 nan 0.000 0.450 154 H N 6.309 124.616 119.070 -1.272 0.000 2.894 154 H HA 0.330 4.890 4.556 0.006 0.000 0.367 154 H C -2.534 171.940 175.328 -1.425 0.000 1.144 154 H CA -1.886 53.509 56.048 -1.088 0.000 1.180 154 H CB 2.964 32.440 29.762 -0.476 0.000 1.758 154 H HN 0.316 nan 8.280 nan 0.000 0.541 155 P HA -0.112 nan 4.420 nan 0.000 0.219 155 P C -0.060 177.083 177.300 -0.262 0.000 1.146 155 P CA 2.047 64.777 63.100 -0.617 0.000 0.808 155 P CB 0.387 31.841 31.700 -0.409 0.000 0.779 156 D N -4.094 116.312 120.400 0.010 0.000 2.475 156 D HA 0.004 4.637 4.640 -0.011 0.000 0.306 156 D C 0.288 176.606 176.300 0.030 0.000 1.304 156 D CA -0.226 53.797 54.000 0.039 0.000 0.862 156 D CB -0.484 40.338 40.800 0.037 0.000 1.306 156 D HN 0.143 nan 8.370 nan 0.000 0.494 157 K N -0.141 120.261 120.400 0.004 0.000 3.365 157 K HA 0.365 4.679 4.320 -0.011 0.000 0.187 157 K C 0.213 176.649 176.600 -0.272 0.000 1.062 157 K CA -0.543 55.631 56.287 -0.188 0.000 0.882 157 K CB 0.047 32.399 32.500 -0.247 0.000 0.750 157 K HN 0.053 nan 8.250 nan 0.000 0.479 158 C N 0.972 120.169 119.300 -0.172 0.000 2.442 158 C HA -0.120 4.333 4.460 -0.011 0.000 0.279 158 C C 2.503 177.442 174.990 -0.086 0.000 1.237 158 C CA 2.015 60.947 59.018 -0.143 0.000 1.722 158 C CB -0.072 27.588 27.740 -0.133 0.000 2.056 158 C HN 0.905 nan 8.230 nan 0.000 0.469 159 E N 0.878 121.059 120.200 -0.031 0.000 2.118 159 E HA -0.242 4.102 4.350 -0.011 0.000 0.195 159 E C 2.085 178.685 176.600 -0.000 0.000 0.992 159 E CA 2.102 58.511 56.400 0.015 0.000 0.804 159 E CB -0.597 29.130 29.700 0.045 0.000 0.741 159 E HN 0.787 nan 8.360 nan 0.000 0.458 160 E N -0.144 120.034 120.200 -0.036 0.000 2.085 160 E HA -0.206 4.137 4.350 -0.011 0.000 0.194 160 E C 2.051 178.621 176.600 -0.050 0.000 0.994 160 E CA 1.422 57.797 56.400 -0.042 0.000 0.801 160 E CB -0.199 29.460 29.700 -0.068 0.000 0.743 160 E HN 0.390 nan 8.360 nan 0.000 0.453 161 L N 0.064 121.228 121.223 -0.098 0.000 2.217 161 L HA -0.129 4.205 4.340 -0.011 0.000 0.211 161 L C 2.495 179.360 176.870 -0.009 0.000 1.107 161 L CA 0.454 55.244 54.840 -0.084 0.000 0.783 161 L CB -0.055 41.908 42.059 -0.160 0.000 0.919 161 L HN 0.368 nan 8.230 nan 0.000 0.442 162 C N -1.161 118.145 119.300 0.010 0.000 2.514 162 C HA -0.056 4.397 4.460 -0.011 0.000 0.271 162 C C 2.823 177.922 174.990 0.181 0.000 1.399 162 C CA 0.633 59.714 59.018 0.106 0.000 1.765 162 C CB -0.629 27.161 27.740 0.082 0.000 1.893 162 C HN 0.473 nan 8.230 nan 0.000 0.531 163 T N 1.992 116.609 114.554 0.105 0.000 2.746 163 T HA -0.090 4.254 4.350 -0.011 0.000 0.267 163 T C -0.340 174.410 174.700 0.083 0.000 1.039 163 T CA 1.716 63.873 62.100 0.095 0.000 1.142 163 T CB -1.035 67.868 68.868 0.058 0.000 0.866 163 T HN 0.416 nan 8.240 nan 0.000 0.444 164 P HA 0.037 nan 4.420 nan 0.000 0.218 164 P C 1.110 178.440 177.300 0.050 0.000 1.149 164 P CA 0.766 63.895 63.100 0.047 0.000 0.817 164 P CB 0.129 31.851 31.700 0.036 0.000 0.785 165 V N -3.411 116.556 119.914 0.087 0.000 3.141 165 V HA 0.080 4.194 4.120 -0.011 0.000 0.225 165 V C 1.753 177.915 176.094 0.113 0.000 1.352 165 V CA -0.018 62.324 62.300 0.071 0.000 1.316 165 V CB -1.015 30.849 31.823 0.068 0.000 1.126 165 V HN -0.093 nan 8.190 nan 0.000 0.493 166 F N 1.336 121.341 119.950 0.093 0.000 2.069 166 F HA -0.199 4.322 4.527 -0.011 0.000 0.298 166 F C 2.197 178.141 175.800 0.240 0.000 1.113 166 F CA 2.075 60.201 58.000 0.211 0.000 1.214 166 F CB -0.031 39.104 39.000 0.224 0.000 0.978 166 F HN 0.010 nan 8.300 nan 0.000 0.474 167 I N 1.576 122.366 120.570 0.365 0.000 2.127 167 I HA -0.199 3.964 4.170 -0.011 0.000 0.241 167 I C -0.407 175.751 176.117 0.067 0.000 1.075 167 I CA 1.727 63.169 61.300 0.238 0.000 1.334 167 I CB -2.956 35.170 38.000 0.209 0.000 1.040 167 I HN 0.135 nan 8.210 nan 0.000 0.405 168 P HA -0.043 nan 4.420 nan 0.000 0.223 168 P C 1.368 178.578 177.300 -0.150 0.000 1.151 168 P CA 1.404 64.479 63.100 -0.041 0.000 0.787 168 P CB 0.028 31.709 31.700 -0.032 0.000 0.788 169 A N -1.826 120.835 122.820 -0.264 0.000 2.066 169 A HA -0.049 4.265 4.320 -0.011 0.000 0.218 169 A C 1.549 178.634 177.584 -0.833 0.000 1.157 169 A CA 0.793 52.483 52.037 -0.577 0.000 0.670 169 A CB -1.267 17.299 19.000 -0.723 0.000 0.804 169 A HN 0.255 nan 8.150 nan 0.000 0.453 170 W N -0.869 120.272 121.300 -0.266 0.000 2.592 170 W HA 0.118 4.767 4.660 -0.018 0.000 0.306 170 W C 1.641 178.081 176.519 -0.131 0.000 0.991 170 W CA 0.055 57.244 57.345 -0.261 0.000 1.430 170 W CB 0.180 29.353 29.460 -0.478 0.000 1.017 170 W HN 0.451 nan 8.180 nan 0.000 0.557 171 N N 1.326 120.076 118.700 0.083 0.000 2.520 171 N HA -0.112 4.621 4.740 -0.011 0.000 0.185 171 N C 0.966 176.523 175.510 0.078 0.000 1.068 171 N CA 1.040 54.145 53.050 0.090 0.000 0.911 171 N CB -0.395 38.137 38.487 0.075 0.000 0.961 171 N HN 0.147 nan 8.380 nan 0.000 0.446 172 K N -0.341 120.086 120.400 0.046 0.000 2.367 172 K HA 0.211 4.524 4.320 -0.011 0.000 0.194 172 K C 0.897 177.534 176.600 0.062 0.000 1.027 172 K CA 0.164 56.476 56.287 0.041 0.000 1.075 172 K CB 0.503 33.005 32.500 0.002 0.000 0.845 172 K HN 0.184 nan 8.250 nan 0.000 0.529 173 K N -0.196 120.263 120.400 0.098 0.000 2.373 173 K HA 0.242 4.555 4.320 -0.011 0.000 0.200 173 K C -0.093 176.610 176.600 0.172 0.000 1.054 173 K CA -0.090 56.278 56.287 0.135 0.000 1.065 173 K CB 1.582 34.189 32.500 0.178 0.000 0.886 173 K HN -0.012 nan 8.250 nan 0.000 0.546 174 A N 0.509 123.434 122.820 0.175 0.000 2.599 174 A HA 0.367 4.680 4.320 -0.011 0.000 0.290 174 A C -1.913 175.786 177.584 0.192 0.000 1.101 174 A CA -0.735 51.406 52.037 0.173 0.000 0.674 174 A CB 0.804 19.893 19.000 0.149 0.000 1.277 174 A HN 0.273 nan 8.150 nan 0.000 0.419 175 H N 0.397 119.529 119.070 0.103 0.000 2.640 175 H HA 0.657 5.209 4.556 -0.006 0.000 0.297 175 H C -1.484 173.920 175.328 0.126 0.000 1.073 175 H CA -0.256 55.850 56.048 0.097 0.000 1.305 175 H CB 0.373 30.176 29.762 0.068 0.000 1.404 175 H HN 0.388 nan 8.280 nan 0.000 0.459 176 L N 4.691 125.737 121.223 -0.295 0.000 2.322 176 L HA 0.723 5.056 4.340 -0.011 0.000 0.281 176 L C -0.592 176.135 176.870 -0.239 0.000 1.014 176 L CA -0.393 54.359 54.840 -0.147 0.000 0.815 176 L CB 1.581 43.690 42.059 0.085 0.000 1.247 176 L HN 0.869 nan 8.230 nan 0.000 0.421 177 A N 2.549 125.304 122.820 -0.110 0.000 2.437 177 A HA 0.879 5.193 4.320 -0.011 0.000 0.293 177 A C -0.608 177.021 177.584 0.074 0.000 1.038 177 A CA -0.366 51.652 52.037 -0.031 0.000 0.708 177 A CB 1.256 20.233 19.000 -0.038 0.000 1.251 177 A HN 0.787 nan 8.150 nan 0.000 0.409 178 A N 1.216 124.094 122.820 0.097 0.000 2.351 178 A HA 0.707 5.020 4.320 -0.011 0.000 0.257 178 A C 0.474 178.147 177.584 0.148 0.000 1.087 178 A CA 0.301 52.418 52.037 0.134 0.000 0.798 178 A CB 0.389 19.457 19.000 0.113 0.000 1.033 178 A HN 2.368 nan 8.150 nan 0.000 0.488 179 A N 1.798 124.747 122.820 0.215 0.000 2.410 179 A HA 0.688 5.001 4.320 -0.011 0.000 0.289 179 A C 0.796 178.555 177.584 0.292 0.000 1.200 179 A CA 0.384 52.561 52.037 0.234 0.000 0.751 179 A CB -0.168 18.971 19.000 0.233 0.000 1.161 179 A HN 2.868 nan 8.150 nan 0.000 0.459 180 G N 2.242 111.162 108.800 0.199 0.000 2.575 180 G HA2 -0.287 3.666 3.960 -0.011 0.000 0.267 180 G HA3 -0.287 3.666 3.960 -0.011 0.000 0.267 180 G C 0.614 175.587 174.900 0.121 0.000 1.264 180 G CA 0.625 45.826 45.100 0.169 0.000 0.935 180 G HN 0.834 nan 8.290 nan 0.000 0.568 181 K N 0.501 120.949 120.400 0.081 0.000 2.374 181 K HA 0.200 4.514 4.320 -0.011 0.000 0.196 181 K C 1.733 178.299 176.600 -0.057 0.000 1.023 181 K CA 1.032 57.330 56.287 0.018 0.000 1.103 181 K CB 0.428 32.934 32.500 0.010 0.000 0.848 181 K HN 0.455 nan 8.250 nan 0.000 0.528 182 E N -0.846 119.301 120.200 -0.089 0.000 2.413 182 E HA 0.067 4.410 4.350 -0.011 0.000 0.203 182 E C -0.627 175.675 176.600 -0.497 0.000 0.957 182 E CA 0.375 56.520 56.400 -0.424 0.000 0.950 182 E CB 0.324 29.689 29.700 -0.558 0.000 0.957 182 E HN 0.137 nan 8.360 nan 0.000 0.497 183 W N -0.264 121.107 121.300 0.118 0.000 2.936 183 W HA 0.648 5.305 4.660 -0.004 0.000 0.338 183 W C -1.050 175.524 176.519 0.091 0.000 1.121 183 W CA -0.994 56.439 57.345 0.146 0.000 1.209 183 W CB 1.429 30.989 29.460 0.167 0.000 1.420 183 W HN -0.426 nan 8.180 nan 0.000 0.516 184 V N 2.942 123.055 119.914 0.331 0.000 2.443 184 V HA 0.275 4.388 4.120 -0.011 0.000 0.293 184 V C -0.850 175.388 176.094 0.240 0.000 1.021 184 V CA -0.810 61.626 62.300 0.228 0.000 0.848 184 V CB 1.286 33.197 31.823 0.146 0.000 0.998 184 V HN 0.429 nan 8.190 nan 0.000 0.424 185 D N 3.296 123.814 120.400 0.196 0.000 2.193 185 D HA 0.554 5.188 4.640 -0.011 0.000 0.244 185 D C -0.657 175.737 176.300 0.157 0.000 1.064 185 D CA -0.028 54.066 54.000 0.156 0.000 0.845 185 D CB 1.931 42.782 40.800 0.085 0.000 1.148 185 D HN 0.539 nan 8.370 nan 0.000 0.464 186 C N 2.337 121.764 119.300 0.211 0.000 2.441 186 C HA 0.554 5.007 4.460 -0.011 0.000 0.318 186 C C 0.255 175.360 174.990 0.192 0.000 1.222 186 C CA -0.883 58.262 59.018 0.213 0.000 1.474 186 C CB 0.223 28.152 27.740 0.314 0.000 2.125 186 C HN 0.593 nan 8.230 nan 0.000 0.479 187 N N -0.091 118.718 118.700 0.181 0.000 2.701 187 N HA 0.744 5.477 4.740 -0.011 0.000 0.290 187 N C -0.557 175.059 175.510 0.175 0.000 1.338 187 N CA -0.730 52.423 53.050 0.172 0.000 0.799 187 N CB 0.882 39.475 38.487 0.177 0.000 1.491 187 N HN 0.879 nan 8.380 nan 0.000 0.540 188 A N 0.404 123.313 122.820 0.147 0.000 2.483 188 A HA 0.067 4.380 4.320 -0.011 0.000 0.238 188 A C 0.268 177.937 177.584 0.142 0.000 1.070 188 A CA 0.142 52.265 52.037 0.143 0.000 0.770 188 A CB -0.011 19.077 19.000 0.146 0.000 1.008 188 A HN 0.627 nan 8.150 nan 0.000 0.497 189 K N 0.880 121.363 120.400 0.138 0.000 2.511 189 K HA 0.254 4.567 4.320 -0.011 0.000 0.280 189 K C 1.208 177.855 176.600 0.078 0.000 1.008 189 K CA 1.260 57.623 56.287 0.126 0.000 1.050 189 K CB -0.182 32.385 32.500 0.112 0.000 0.889 189 K HN 1.650 nan 8.250 nan 0.000 0.484 190 G N 2.041 110.862 108.800 0.035 0.000 2.175 190 G HA2 -0.238 3.715 3.960 -0.011 0.000 0.244 190 G HA3 -0.238 3.715 3.960 -0.011 0.000 0.244 190 G C 0.006 174.824 174.900 -0.136 0.000 0.982 190 G CA 0.028 45.112 45.100 -0.027 0.000 0.641 190 G HN 0.543 nan 8.290 nan 0.000 0.527 191 V N 1.759 121.571 119.914 -0.170 0.000 2.637 191 V HA 0.582 4.696 4.120 -0.011 0.000 0.296 191 V C 0.816 176.711 176.094 -0.331 0.000 1.046 191 V CA 1.016 63.137 62.300 -0.299 0.000 1.066 191 V CB 1.182 32.900 31.823 -0.174 0.000 0.968 191 V HN 1.533 nan 8.190 nan 0.000 0.483 192 S N 3.493 119.008 115.700 -0.307 0.000 2.615 192 S HA 0.410 4.874 4.470 -0.011 0.000 0.268 192 S C 0.133 174.655 174.600 -0.130 0.000 1.146 192 S CA -0.917 57.170 58.200 -0.189 0.000 0.818 192 S CB 1.482 64.611 63.200 -0.117 0.000 1.111 192 S HN 0.465 nan 8.310 nan 0.000 0.465 193 K N -0.040 120.342 120.400 -0.030 0.000 2.057 193 K HA -0.062 4.251 4.320 -0.011 0.000 0.207 193 K C 1.597 178.231 176.600 0.056 0.000 1.049 193 K CA 1.847 58.144 56.287 0.017 0.000 0.931 193 K CB -0.162 32.379 32.500 0.070 0.000 0.714 193 K HN 0.690 nan 8.250 nan 0.000 0.440 194 W N 1.840 123.101 121.300 -0.065 0.000 2.418 194 W HA -0.156 4.497 4.660 -0.012 0.000 0.292 194 W C 1.380 177.874 176.519 -0.041 0.000 1.213 194 W CA 1.323 58.642 57.345 -0.044 0.000 1.283 194 W CB -0.099 29.336 29.460 -0.041 0.000 1.119 194 W HN 0.053 nan 8.180 nan 0.000 0.542 195 T N 1.368 115.839 114.554 -0.138 0.000 2.684 195 T HA -0.214 4.129 4.350 -0.011 0.000 0.267 195 T C 2.029 176.594 174.700 -0.225 0.000 1.036 195 T CA 2.383 64.349 62.100 -0.223 0.000 1.148 195 T CB -0.739 67.981 68.868 -0.247 0.000 0.863 195 T HN 0.220 nan 8.240 nan 0.000 0.436 196 A N 0.933 123.618 122.820 -0.225 0.000 1.898 196 A HA 0.028 4.342 4.320 -0.011 0.000 0.216 196 A C 2.234 179.790 177.584 -0.047 0.000 1.181 196 A CA 1.150 53.146 52.037 -0.069 0.000 0.620 196 A CB -0.765 18.193 19.000 -0.071 0.000 0.819 196 A HN 0.388 nan 8.150 nan 0.000 0.442 197 L N -0.004 121.102 121.223 -0.196 0.000 2.093 197 L HA -0.070 4.263 4.340 -0.011 0.000 0.208 197 L C 2.495 179.109 176.870 -0.427 0.000 1.085 197 L CA 2.348 57.032 54.840 -0.260 0.000 0.755 197 L CB -0.598 41.310 42.059 -0.252 0.000 0.904 197 L HN 0.293 nan 8.230 nan 0.000 0.435 198 S N -1.507 113.767 115.700 -0.711 0.000 2.399 198 S HA -0.245 4.219 4.470 -0.011 0.000 0.231 198 S C 1.823 176.266 174.600 -0.261 0.000 1.022 198 S CA 1.388 59.206 58.200 -0.637 0.000 0.983 198 S CB -0.654 62.128 63.200 -0.696 0.000 0.803 198 S HN 0.656 nan 8.310 nan 0.000 0.480 199 Y N 2.190 122.355 120.300 -0.225 0.000 2.128 199 Y HA -0.140 4.403 4.550 -0.011 0.000 0.284 199 Y C 1.840 177.651 175.900 -0.148 0.000 1.154 199 Y CA 1.413 59.437 58.100 -0.126 0.000 1.149 199 Y CB -0.396 38.045 38.460 -0.031 0.000 0.976 199 Y HN 0.144 nan 8.280 nan 0.000 0.505 200 L N -0.445 120.706 121.223 -0.120 0.000 2.056 200 L HA -0.195 4.138 4.340 -0.011 0.000 0.207 200 L C 2.458 179.261 176.870 -0.110 0.000 1.078 200 L CA 1.338 56.099 54.840 -0.130 0.000 0.749 200 L CB -0.506 41.629 42.059 0.126 0.000 0.901 200 L HN 0.287 nan 8.230 nan 0.000 0.433 201 I N 0.219 120.723 120.570 -0.109 0.000 2.208 201 I HA -0.353 3.810 4.170 -0.011 0.000 0.245 201 I C 2.215 178.275 176.117 -0.095 0.000 1.097 201 I CA 1.859 63.122 61.300 -0.061 0.000 1.363 201 I CB -0.291 37.641 38.000 -0.112 0.000 1.051 201 I HN 0.337 nan 8.210 nan 0.000 0.413 202 D N 0.665 120.948 120.400 -0.196 0.000 2.117 202 D HA -0.242 4.391 4.640 -0.011 0.000 0.198 202 D C 2.339 178.466 176.300 -0.287 0.000 0.982 202 D CA 1.172 55.048 54.000 -0.206 0.000 0.828 202 D CB -0.060 40.606 40.800 -0.224 0.000 0.967 202 D HN 0.067 nan 8.370 nan 0.000 0.464 203 R N -1.083 119.116 120.500 -0.502 0.000 2.105 203 R HA -0.122 4.211 4.340 -0.011 0.000 0.239 203 R C 1.007 176.945 176.300 -0.604 0.000 1.135 203 R CA 1.187 56.877 56.100 -0.682 0.000 0.967 203 R CB -0.298 29.363 30.300 -1.066 0.000 0.861 203 R HN 0.232 nan 8.270 nan 0.000 0.442 204 F N 1.269 121.130 119.950 -0.149 0.000 2.660 204 F HA 0.191 4.711 4.527 -0.011 0.000 0.302 204 F C -0.046 175.709 175.800 -0.074 0.000 1.103 204 F CA -0.316 57.628 58.000 -0.093 0.000 1.340 204 F CB 0.376 39.330 39.000 -0.076 0.000 1.048 204 F HN 0.013 nan 8.300 nan 0.000 0.551 205 D N 1.308 121.718 120.400 0.017 0.000 2.723 205 D HA -0.198 4.436 4.640 -0.011 0.000 0.236 205 D C -0.086 176.228 176.300 0.024 0.000 1.138 205 D CA 0.665 54.666 54.000 0.001 0.000 0.676 205 D CB -1.291 39.513 40.800 0.005 0.000 1.069 205 D HN 0.268 nan 8.370 nan 0.000 0.430 206 L N -0.918 120.324 121.223 0.030 0.000 2.347 206 L HA 0.650 4.983 4.340 -0.011 0.000 0.268 206 L C 0.772 177.653 176.870 0.018 0.000 1.019 206 L CA -1.097 53.760 54.840 0.029 0.000 0.806 206 L CB 1.062 43.147 42.059 0.043 0.000 1.339 206 L HN -0.129 nan 8.230 nan 0.000 0.463 207 L N 0.045 121.284 121.223 0.026 0.000 2.341 207 L HA 0.385 4.719 4.340 -0.011 0.000 0.267 207 L C -1.862 175.048 176.870 0.067 0.000 1.009 207 L CA -1.533 53.331 54.840 0.040 0.000 0.819 207 L CB 2.200 44.278 42.059 0.031 0.000 1.323 207 L HN 0.255 nan 8.230 nan 0.000 0.425 208 P HA -0.131 nan 4.420 nan 0.000 0.221 208 P C 0.953 178.312 177.300 0.100 0.000 1.145 208 P CA 1.606 64.823 63.100 0.194 0.000 0.795 208 P CB 0.030 31.899 31.700 0.281 0.000 0.775 209 D N -0.216 120.216 120.400 0.052 0.000 2.350 209 D HA -0.133 4.501 4.640 -0.011 0.000 0.216 209 D C 1.427 177.729 176.300 0.004 0.000 0.968 209 D CA 0.755 54.764 54.000 0.016 0.000 0.894 209 D CB -0.751 40.053 40.800 0.006 0.000 0.909 209 D HN 0.385 nan 8.370 nan 0.000 0.520 210 E N -0.836 119.371 120.200 0.012 0.000 2.476 210 E HA 0.276 4.619 4.350 -0.011 0.000 0.196 210 E C -0.346 176.245 176.600 -0.014 0.000 1.029 210 E CA -0.223 56.172 56.400 -0.008 0.000 0.896 210 E CB 1.511 31.209 29.700 -0.004 0.000 1.012 210 E HN 0.362 nan 8.360 nan 0.000 0.475 211 V N 0.961 120.881 119.914 0.010 0.000 2.547 211 V HA 0.229 4.343 4.120 -0.011 0.000 0.299 211 V C -0.377 175.714 176.094 -0.005 0.000 1.040 211 V CA -1.016 61.294 62.300 0.016 0.000 0.913 211 V CB 1.744 33.621 31.823 0.090 0.000 0.992 211 V HN 0.212 nan 8.190 nan 0.000 0.449 212 C N 5.694 124.981 119.300 -0.020 0.000 2.319 212 C HA 0.752 5.205 4.460 -0.011 0.000 0.323 212 C C 0.003 174.967 174.990 -0.044 0.000 1.277 212 C CA -0.486 58.512 59.018 -0.034 0.000 1.517 212 C CB -0.715 27.020 27.740 -0.009 0.000 2.206 212 C HN 0.977 nan 8.230 nan 0.000 0.486 213 C N 5.086 124.329 119.300 -0.095 0.000 2.411 213 C HA 0.751 5.204 4.460 -0.011 0.000 0.330 213 C C -0.712 174.163 174.990 -0.192 0.000 1.224 213 C CA -0.398 58.591 59.018 -0.048 0.000 1.770 213 C CB 0.614 28.377 27.740 0.038 0.000 2.297 213 C HN 0.827 nan 8.230 nan 0.000 0.507 214 F N 1.251 121.289 119.950 0.148 0.000 2.520 214 F HA 0.732 5.252 4.527 -0.012 0.000 0.322 214 F C 0.698 176.566 175.800 0.114 0.000 1.103 214 F CA 0.033 58.133 58.000 0.167 0.000 0.926 214 F CB 1.934 41.023 39.000 0.148 0.000 1.154 214 F HN 0.812 nan 8.300 nan 0.000 0.453 215 G N 1.115 110.083 108.800 0.279 0.000 2.649 215 G HA2 0.463 4.417 3.960 -0.011 0.000 0.290 215 G HA3 0.463 4.417 3.960 -0.011 0.000 0.290 215 G C -1.418 173.573 174.900 0.152 0.000 1.426 215 G CA -0.688 44.521 45.100 0.181 0.000 0.794 215 G HN 0.551 nan 8.290 nan 0.000 0.483 216 D N -1.685 118.786 120.400 0.118 0.000 2.480 216 D HA 0.074 4.708 4.640 -0.011 0.000 0.276 216 D C -0.192 176.161 176.300 0.089 0.000 1.294 216 D CA -0.184 53.880 54.000 0.106 0.000 0.829 216 D CB 0.085 40.955 40.800 0.117 0.000 1.242 216 D HN 0.261 nan 8.370 nan 0.000 0.513 217 N N 0.849 119.596 118.700 0.079 0.000 2.292 217 N HA 0.295 5.028 4.740 -0.011 0.000 0.303 217 N C 1.063 176.608 175.510 0.058 0.000 1.140 217 N CA -0.499 52.593 53.050 0.070 0.000 0.788 217 N CB 2.271 40.799 38.487 0.069 0.000 1.361 217 N HN -0.122 nan 8.380 nan 0.000 0.489 218 L N 1.619 122.875 121.223 0.056 0.000 2.127 218 L HA -0.214 4.119 4.340 -0.011 0.000 0.211 218 L C 1.679 178.577 176.870 0.046 0.000 1.089 218 L CA 1.233 56.101 54.840 0.046 0.000 0.757 218 L CB -0.491 41.598 42.059 0.050 0.000 0.899 218 L HN 0.640 nan 8.230 nan 0.000 0.434 219 N N -1.759 116.974 118.700 0.056 0.000 2.571 219 N HA -0.162 4.572 4.740 -0.011 0.000 0.189 219 N C 0.876 176.418 175.510 0.053 0.000 1.154 219 N CA 0.877 53.962 53.050 0.058 0.000 0.907 219 N CB -0.330 38.198 38.487 0.069 0.000 0.977 219 N HN 0.258 nan 8.380 nan 0.000 0.449 220 D N -0.072 120.359 120.400 0.050 0.000 2.349 220 D HA 0.180 4.813 4.640 -0.011 0.000 0.214 220 D C 1.664 177.975 176.300 0.019 0.000 1.063 220 D CA -0.101 53.931 54.000 0.052 0.000 0.847 220 D CB 0.340 41.179 40.800 0.066 0.000 0.933 220 D HN 0.317 nan 8.370 nan 0.000 0.513 221 I N 1.105 121.676 120.570 0.002 0.000 2.163 221 I HA -0.202 3.961 4.170 -0.011 0.000 0.243 221 I C 1.609 177.670 176.117 -0.094 0.000 1.085 221 I CA 0.974 62.252 61.300 -0.037 0.000 1.347 221 I CB -0.004 37.979 38.000 -0.028 0.000 1.044 221 I HN 0.030 nan 8.210 nan 0.000 0.408 225 Q N 0.717 120.379 119.800 -0.230 0.000 2.123 225 Q HA -0.013 4.320 4.340 -0.011 0.000 0.199 225 Q C 1.310 177.126 176.000 -0.307 0.000 0.966 225 Q CA 1.492 57.147 55.803 -0.246 0.000 0.845 225 Q CB 0.129 28.726 28.738 -0.235 0.000 0.907 225 Q HN 0.441 nan 8.270 nan 0.000 0.439 226 N N 0.320 118.726 118.700 -0.491 0.000 2.395 226 N HA 0.064 4.797 4.740 -0.011 0.000 0.175 226 N C -0.042 175.275 175.510 -0.322 0.000 1.029 226 N CA 0.427 53.127 53.050 -0.585 0.000 0.897 226 N CB 0.067 37.738 38.487 -1.360 0.000 0.991 226 N HN 0.104 nan 8.380 nan 0.000 0.441 227 A N 0.134 122.814 122.820 -0.232 0.000 2.462 227 A HA 0.469 4.783 4.320 -0.011 0.000 0.243 227 A C 1.648 179.190 177.584 -0.071 0.000 1.076 227 A CA 0.175 52.188 52.037 -0.041 0.000 0.773 227 A CB 0.041 19.036 19.000 -0.008 0.000 1.010 227 A HN 0.262 nan 8.150 nan 0.000 0.493 228 G N 1.181 109.963 108.800 -0.031 0.000 2.442 228 G HA2 0.009 3.963 3.960 -0.011 0.000 0.219 228 G HA3 0.009 3.963 3.960 -0.011 0.000 0.219 228 G C 0.576 175.435 174.900 -0.070 0.000 1.141 228 G CA 1.339 46.411 45.100 -0.045 0.000 0.763 228 G HN 0.765 nan 8.290 nan 0.000 0.554 229 I N -0.063 120.465 120.570 -0.071 0.000 2.686 229 I HA 0.532 4.695 4.170 -0.011 0.000 0.295 229 I C -1.077 174.955 176.117 -0.142 0.000 1.114 229 I CA -0.768 60.476 61.300 -0.094 0.000 1.038 229 I CB 2.324 40.329 38.000 0.008 0.000 1.238 229 I HN 0.181 nan 8.210 nan 0.000 0.420 230 S N 4.433 119.959 115.700 -0.290 0.000 2.565 230 S HA 0.655 5.118 4.470 -0.011 0.000 0.269 230 S C -1.814 172.472 174.600 -0.523 0.000 1.153 230 S CA -0.699 57.323 58.200 -0.297 0.000 0.835 230 S CB 1.601 64.684 63.200 -0.195 0.000 1.122 230 S HN 0.490 nan 8.310 nan 0.000 0.462 231 Y N 0.097 120.270 120.300 -0.212 0.000 2.406 231 Y HA 0.752 5.295 4.550 -0.011 0.000 0.340 231 Y C 0.172 176.105 175.900 0.055 0.000 0.975 231 Y CA -0.656 57.422 58.100 -0.037 0.000 1.056 231 Y CB 2.286 40.765 38.460 0.031 0.000 1.210 231 Y HN 1.124 nan 8.280 nan 0.000 0.448 232 A N 2.451 125.385 122.820 0.191 0.000 2.304 232 A HA 0.707 5.021 4.320 -0.011 0.000 0.323 232 A C -0.322 177.364 177.584 0.171 0.000 1.195 232 A CA -0.822 51.309 52.037 0.156 0.000 0.826 232 A CB 0.285 19.330 19.000 0.076 0.000 1.184 232 A HN 0.814 nan 8.150 nan 0.000 0.496 233 V N 1.975 121.977 119.914 0.147 0.000 2.763 233 V HA 0.222 4.335 4.120 -0.011 0.000 0.306 233 V C 1.238 177.355 176.094 0.039 0.000 1.059 233 V CA 0.629 62.974 62.300 0.075 0.000 1.138 233 V CB 0.448 32.294 31.823 0.038 0.000 0.940 233 V HN 1.303 nan 8.190 nan 0.000 0.489 234 S N 2.143 117.839 115.700 -0.006 0.000 2.515 234 S HA -0.146 4.317 4.470 -0.011 0.000 0.231 234 S C 1.226 175.838 174.600 0.021 0.000 0.987 234 S CA 0.760 58.966 58.200 0.010 0.000 0.936 234 S CB -0.797 62.402 63.200 -0.001 0.000 0.766 234 S HN 1.028 nan 8.310 nan 0.000 0.528 235 N N 1.870 120.575 118.700 0.008 0.000 2.336 235 N HA 0.246 4.979 4.740 -0.011 0.000 0.189 235 N C 0.422 175.992 175.510 0.100 0.000 1.113 235 N CA 0.338 53.438 53.050 0.083 0.000 0.858 235 N CB -0.151 38.431 38.487 0.160 0.000 0.970 235 N HN 0.488 nan 8.380 nan 0.000 0.471 236 A N 1.279 124.145 122.820 0.076 0.000 2.313 236 A HA 0.322 4.636 4.320 -0.011 0.000 0.261 236 A C 0.577 178.202 177.584 0.069 0.000 1.090 236 A CA -0.542 51.544 52.037 0.080 0.000 0.807 236 A CB 0.525 19.570 19.000 0.074 0.000 1.055 236 A HN 0.236 nan 8.150 nan 0.000 0.492 237 R N -0.078 120.461 120.500 0.064 0.000 2.756 237 R HA 0.001 4.335 4.340 -0.011 0.000 0.264 237 R C 1.143 177.467 176.300 0.040 0.000 1.026 237 R CA 0.231 56.362 56.100 0.052 0.000 1.121 237 R CB 0.208 30.538 30.300 0.049 0.000 0.999 237 R HN 0.894 nan 8.270 nan 0.000 0.449 238 Q N 1.305 121.125 119.800 0.033 0.000 2.152 238 Q HA -0.250 4.083 4.340 -0.011 0.000 0.206 238 Q C 1.435 177.443 176.000 0.013 0.000 0.985 238 Q CA 1.965 57.782 55.803 0.023 0.000 0.863 238 Q CB 0.038 28.788 28.738 0.020 0.000 0.904 238 Q HN 0.520 nan 8.270 nan 0.000 0.422 239 E N -0.468 119.741 120.200 0.015 0.000 2.150 239 E HA -0.112 4.231 4.350 -0.011 0.000 0.193 239 E C 1.927 178.527 176.600 0.000 0.000 0.985 239 E CA 0.894 57.297 56.400 0.005 0.000 0.814 239 E CB 0.003 29.709 29.700 0.009 0.000 0.752 239 E HN 0.125 nan 8.360 nan 0.000 0.466 240 V N 0.741 120.663 119.914 0.013 0.000 2.323 240 V HA -0.196 3.917 4.120 -0.011 0.000 0.244 240 V C 2.142 178.238 176.094 0.003 0.000 1.041 240 V CA 1.348 63.656 62.300 0.014 0.000 1.025 240 V CB -0.400 31.445 31.823 0.036 0.000 0.656 240 V HN 0.248 nan 8.190 nan 0.000 0.451 241 I N 0.802 121.378 120.570 0.010 0.000 2.208 241 I HA -0.274 3.889 4.170 -0.011 0.000 0.245 241 I C 2.589 178.690 176.117 -0.027 0.000 1.097 241 I CA 1.668 62.970 61.300 0.003 0.000 1.363 241 I CB -0.491 37.517 38.000 0.015 0.000 1.051 241 I HN 0.305 nan 8.210 nan 0.000 0.413 242 A N 0.343 123.147 122.820 -0.027 0.000 2.014 242 A HA 0.020 4.333 4.320 -0.011 0.000 0.218 242 A C 2.472 180.015 177.584 -0.068 0.000 1.163 242 A CA 1.393 53.403 52.037 -0.045 0.000 0.652 242 A CB -0.535 18.446 19.000 -0.033 0.000 0.808 242 A HN 0.421 nan 8.150 nan 0.000 0.449 243 A N -0.174 122.607 122.820 -0.064 0.000 1.968 243 A HA 0.492 4.805 4.320 -0.011 0.000 0.217 243 A C 1.519 179.032 177.584 -0.118 0.000 1.169 243 A CA 0.987 52.973 52.037 -0.086 0.000 0.638 243 A CB -0.725 18.232 19.000 -0.071 0.000 0.812 243 A HN 0.926 nan 8.150 nan 0.000 0.446 244 A N -0.794 121.958 122.820 -0.113 0.000 2.322 244 A HA 0.523 4.837 4.320 -0.011 0.000 0.269 244 A C 0.850 178.283 177.584 -0.252 0.000 1.094 244 A CA -0.225 51.715 52.037 -0.161 0.000 0.807 244 A CB 0.424 19.359 19.000 -0.108 0.000 1.047 244 A HN 0.190 nan 8.150 nan 0.000 0.487 245 K N 0.417 120.589 120.400 -0.380 0.000 2.155 245 K HA 0.040 4.353 4.320 -0.011 0.000 0.203 245 K C 0.467 176.527 176.600 -0.901 0.000 1.052 245 K CA 1.576 57.499 56.287 -0.606 0.000 0.948 245 K CB -0.065 32.038 32.500 -0.663 0.000 0.728 245 K HN 0.794 nan 8.250 nan 0.000 0.448 246 H N -2.214 116.637 119.070 -0.364 0.000 2.942 246 H HA 0.318 4.867 4.556 -0.011 0.000 0.316 246 H C -0.512 174.762 175.328 -0.089 0.000 1.323 246 H CA -0.626 55.276 56.048 -0.244 0.000 1.144 246 H CB 1.470 31.029 29.762 -0.338 0.000 1.866 246 H HN 0.022 nan 8.280 nan 0.000 0.545 247 T N -1.247 113.437 114.554 0.217 0.000 2.932 247 T HA 0.655 4.999 4.350 -0.011 0.000 0.289 247 T C 0.404 175.287 174.700 0.306 0.000 1.039 247 T CA -0.662 61.568 62.100 0.216 0.000 1.024 247 T CB 1.026 69.965 68.868 0.118 0.000 1.090 247 T HN 0.857 nan 8.240 nan 0.000 0.496 248 C N 0.351 119.798 119.300 0.246 0.000 3.108 248 C HA 0.987 5.440 4.460 -0.011 0.000 0.321 248 C C 0.729 175.740 174.990 0.034 0.000 1.357 248 C CA -0.898 58.211 59.018 0.151 0.000 1.562 248 C CB 0.573 28.406 27.740 0.156 0.000 2.003 248 C HN 1.335 nan 8.230 nan 0.000 0.460 249 A N 1.422 124.217 122.820 -0.042 0.000 2.386 249 A HA 0.691 5.005 4.320 -0.011 0.000 0.246 249 A C -2.340 175.086 177.584 -0.263 0.000 1.089 249 A CA -0.629 51.320 52.037 -0.147 0.000 0.790 249 A CB -0.866 18.042 19.000 -0.155 0.000 1.042 249 A HN 0.811 nan 8.150 nan 0.000 0.497 250 P HA 0.095 nan 4.420 nan 0.000 0.273 250 P C 0.239 177.089 177.300 -0.751 0.000 1.250 250 P CA 0.078 62.627 63.100 -0.919 0.000 0.793 250 P CB 0.100 30.524 31.700 -2.127 0.000 1.011 251 Y N -0.283 119.714 120.300 -0.506 0.000 2.403 251 Y HA -0.107 4.436 4.550 -0.012 0.000 0.291 251 Y C 1.597 177.459 175.900 -0.064 0.000 1.143 251 Y CA 0.450 58.447 58.100 -0.172 0.000 1.257 251 Y CB -1.684 36.757 38.460 -0.032 0.000 0.984 251 Y HN 0.438 nan 8.280 nan 0.000 0.550 252 W N 0.995 122.009 121.300 -0.476 0.000 3.180 252 W HA 0.312 4.964 4.660 -0.013 0.000 0.254 252 W C 0.592 177.051 176.519 -0.100 0.000 1.318 252 W CA 0.298 57.485 57.345 -0.263 0.000 1.608 252 W CB -0.513 28.710 29.460 -0.396 0.000 1.124 252 W HN 0.091 nan 8.180 nan 0.000 0.694 253 E N 0.451 120.508 120.200 -0.238 0.000 2.630 253 E HA -0.005 4.339 4.350 -0.011 0.000 0.218 253 E C 0.042 176.586 176.600 -0.092 0.000 0.977 253 E CA -0.229 56.094 56.400 -0.128 0.000 1.038 253 E CB -0.165 29.414 29.700 -0.201 0.000 1.051 253 E HN 0.007 nan 8.360 nan 0.000 0.487 254 N N 0.770 119.447 118.700 -0.038 0.000 2.725 254 N HA -0.174 4.560 4.740 -0.011 0.000 0.251 254 N C 0.779 176.251 175.510 -0.064 0.000 1.031 254 N CA 0.757 53.813 53.050 0.011 0.000 0.720 254 N CB -1.413 37.047 38.487 -0.045 0.000 0.930 254 N HN 0.496 nan 8.380 nan 0.000 0.543 255 G N -0.732 108.020 108.800 -0.079 0.000 2.418 255 G HA2 -0.179 3.775 3.960 -0.011 0.000 0.217 255 G HA3 -0.179 3.775 3.960 -0.011 0.000 0.217 255 G C 1.533 176.372 174.900 -0.102 0.000 1.158 255 G CA 0.984 46.026 45.100 -0.096 0.000 0.771 255 G HN 0.341 nan 8.290 nan 0.000 0.545 256 V N 0.688 120.560 119.914 -0.069 0.000 2.407 256 V HA -0.119 3.994 4.120 -0.011 0.000 0.248 256 V C 2.674 178.622 176.094 -0.244 0.000 1.055 256 V CA 1.498 63.654 62.300 -0.239 0.000 1.049 256 V CB -0.364 31.275 31.823 -0.308 0.000 0.662 256 V HN 0.350 nan 8.190 nan 0.000 0.455 257 L N 0.261 121.378 121.223 -0.177 0.000 2.042 257 L HA -0.162 4.172 4.340 -0.011 0.000 0.210 257 L C 2.636 179.299 176.870 -0.345 0.000 1.076 257 L CA 2.452 57.007 54.840 -0.476 0.000 0.749 257 L CB -0.840 40.705 42.059 -0.856 0.000 0.893 257 L HN 0.335 nan 8.230 nan 0.000 0.432 258 S N -1.525 114.011 115.700 -0.272 0.000 2.368 258 S HA -0.149 4.314 4.470 -0.011 0.000 0.225 258 S C 1.918 176.341 174.600 -0.296 0.000 1.030 258 S CA 1.537 59.596 58.200 -0.236 0.000 0.999 258 S CB -0.367 62.730 63.200 -0.173 0.000 0.844 258 S HN 0.326 nan 8.310 nan 0.000 0.459 259 V N 2.064 121.759 119.914 -0.365 0.000 2.379 259 V HA -0.081 4.033 4.120 -0.011 0.000 0.245 259 V C 2.404 177.991 176.094 -0.844 0.000 1.044 259 V CA 1.602 63.561 62.300 -0.570 0.000 1.036 259 V CB -0.731 30.732 31.823 -0.600 0.000 0.664 259 V HN 0.461 nan 8.190 nan 0.000 0.453 260 L N -0.331 120.551 121.223 -0.569 0.000 2.042 260 L HA -0.233 4.100 4.340 -0.011 0.000 0.210 260 L C 2.587 179.274 176.870 -0.304 0.000 1.076 260 L CA 1.782 56.383 54.840 -0.397 0.000 0.749 260 L CB -0.650 41.331 42.059 -0.131 0.000 0.893 260 L HN 0.302 nan 8.230 nan 0.000 0.432 261 K N -0.081 120.154 120.400 -0.276 0.000 2.147 261 K HA -0.137 4.176 4.320 -0.011 0.000 0.205 261 K C 2.235 178.749 176.600 -0.144 0.000 1.049 261 K CA 1.583 57.767 56.287 -0.171 0.000 0.936 261 K CB -0.178 32.222 32.500 -0.166 0.000 0.722 261 K HN 0.363 nan 8.250 nan 0.000 0.446 262 S N 0.170 115.720 115.700 -0.250 0.000 2.507 262 S HA -0.068 4.395 4.470 -0.011 0.000 0.235 262 S C 1.333 175.957 174.600 0.040 0.000 0.988 262 S CA 0.606 58.718 58.200 -0.146 0.000 0.944 262 S CB -0.242 62.842 63.200 -0.194 0.000 0.762 262 S HN 0.112 nan 8.310 nan 0.000 0.526 263 F N 1.420 121.382 119.950 0.019 0.000 2.765 263 F HA 0.518 5.038 4.527 -0.011 0.000 0.302 263 F C 1.014 176.830 175.800 0.027 0.000 1.111 263 F CA -1.563 56.460 58.000 0.039 0.000 1.359 263 F CB -0.756 38.288 39.000 0.072 0.000 1.097 263 F HN 0.155 nan 8.300 nan 0.000 0.577 264 L N 0.000 121.324 121.223 0.168 0.000 2.949 264 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 264 L CA 0.000 54.897 54.840 0.095 0.000 0.813 264 L CB 0.000 42.082 42.059 0.038 0.000 0.961 264 L HN 0.000 nan 8.230 nan 0.000 0.502