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 2hln_1_G DATA FIRST_RESID 3 DATA SEQUENCE NLPNIVILAT GGTIAXXXXX XXXXXXXXXX XXGVETLIQA VPELKTLANI DATA SEQUENCE KGEQVASIGS ENMTSDVLLT LSKRVNELLA RSDVDGVVIT HGTDTLDESP DATA SEQUENCE YFLNLTVKSD KPVVFVAAMR PATAISADGP MNLYGAVKVA ADKNSRGRGV DATA SEQUENCE LVVLNDRIGS ARFISKTNAS TLDTFKAPEE GYLGVIIGDK IYYQTRLDKV DATA SEQUENCE HTTRSVFDVT NVDKLPAVDI IYGYQDDPEY MYDASIKHGV KGIVYAGMGA DATA SEQUENCE GSVSKRGDAG IRKAESKGIV VVRSSRTGSG IVPPDAGQPG LVADSLSPAK DATA SEQUENCE SRILLMLALT KTTNPAVIQD YFHAY 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.506 175.510 -0.007 0.000 1.280 3 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 3 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 4 L N 2.422 123.640 121.223 -0.009 0.000 2.375 4 L HA 0.546 4.886 4.340 0.000 0.000 0.271 4 L C -1.892 174.970 176.870 -0.014 0.000 1.107 4 L CA -1.635 53.198 54.840 -0.012 0.000 0.806 4 L CB 0.820 42.871 42.059 -0.012 0.000 1.146 4 L HN 0.036 nan 8.230 nan 0.000 0.447 5 P HA 0.026 nan 4.420 nan 0.000 0.270 5 P C -1.238 176.050 177.300 -0.020 0.000 1.227 5 P CA -0.195 62.894 63.100 -0.019 0.000 0.788 5 P CB 0.372 32.058 31.700 -0.023 0.000 0.926 6 N N 1.751 120.439 118.700 -0.019 0.000 2.469 6 N HA 0.312 5.052 4.740 0.000 0.000 0.253 6 N C -0.757 174.738 175.510 -0.024 0.000 0.970 6 N CA -0.170 52.868 53.050 -0.020 0.000 0.940 6 N CB 0.462 38.940 38.487 -0.016 0.000 1.128 6 N HN 0.204 nan 8.380 nan 0.000 0.503 7 I N 2.197 122.750 120.570 -0.028 0.000 2.406 7 I HA 0.363 4.533 4.170 0.000 0.000 0.290 7 I C -0.065 176.031 176.117 -0.035 0.000 0.999 7 I CA -0.880 60.399 61.300 -0.035 0.000 1.124 7 I CB 1.634 39.608 38.000 -0.044 0.000 1.289 7 I HN 0.021 nan 8.210 nan 0.000 0.441 8 V N 7.079 126.970 119.914 -0.039 0.000 2.398 8 V HA 0.442 4.562 4.120 0.000 0.000 0.286 8 V C 0.287 176.349 176.094 -0.053 0.000 1.026 8 V CA -0.555 61.721 62.300 -0.039 0.000 0.868 8 V CB 2.002 33.804 31.823 -0.035 0.000 0.982 8 V HN 0.424 nan 8.190 nan 0.000 0.443 9 I N 6.205 126.745 120.570 -0.049 0.000 2.297 9 I HA 0.350 4.520 4.170 0.000 0.000 0.291 9 I C -0.416 175.666 176.117 -0.059 0.000 1.033 9 I CA -0.223 61.041 61.300 -0.059 0.000 1.253 9 I CB 0.957 38.930 38.000 -0.046 0.000 1.396 9 I HN 0.355 nan 8.210 nan 0.000 0.476 10 L N 6.593 127.767 121.223 -0.081 0.000 2.264 10 L HA 0.593 4.933 4.340 0.000 0.000 0.289 10 L C 0.417 177.248 176.870 -0.065 0.000 1.044 10 L CA -0.443 54.354 54.840 -0.071 0.000 0.807 10 L CB 1.305 43.313 42.059 -0.085 0.000 1.192 10 L HN 0.625 nan 8.230 nan 0.000 0.425 11 A N 1.724 124.520 122.820 -0.040 0.000 2.301 11 A HA 0.589 4.909 4.320 0.000 0.000 0.312 11 A C 0.733 178.305 177.584 -0.019 0.000 1.182 11 A CA -0.140 51.881 52.037 -0.027 0.000 0.826 11 A CB 0.802 19.789 19.000 -0.023 0.000 1.134 11 A HN 0.840 nan 8.150 nan 0.000 0.501 12 T N -0.978 113.568 114.554 -0.013 0.000 2.954 12 T HA 0.558 4.908 4.350 0.000 0.000 0.252 12 T C 0.916 175.576 174.700 -0.067 0.000 0.983 12 T CA 0.996 63.083 62.100 -0.022 0.000 0.941 12 T CB 0.085 68.969 68.868 0.026 0.000 1.141 12 T HN 2.306 nan 8.240 nan 0.000 0.500 13 G N -0.064 108.696 108.800 -0.066 0.000 2.288 13 G HA2 0.484 4.444 3.960 0.000 0.000 0.227 13 G HA3 0.484 4.444 3.960 0.000 0.000 0.227 13 G C 0.049 174.909 174.900 -0.066 0.000 1.339 13 G CA 0.028 45.084 45.100 -0.073 0.000 1.057 13 G HN 1.692 nan 8.290 nan 0.000 0.470 14 G N -2.473 106.286 108.800 -0.069 0.000 2.712 14 G HA2 0.303 4.263 3.960 0.000 0.000 0.683 14 G HA3 0.303 4.263 3.960 0.000 0.000 0.683 14 G C 0.653 175.548 174.900 -0.008 0.000 1.320 14 G CA 0.897 45.977 45.100 -0.033 0.000 0.847 14 G HN 2.037 nan 8.290 nan 0.000 0.553 15 T N -0.360 114.200 114.554 0.011 0.000 3.107 15 T HA 0.222 4.572 4.350 0.000 0.000 0.249 15 T C 2.370 177.082 174.700 0.018 0.000 1.096 15 T CA 1.202 63.310 62.100 0.014 0.000 1.012 15 T CB -0.377 68.504 68.868 0.020 0.000 0.977 15 T HN 0.655 nan 8.240 nan 0.000 0.527 16 I N 0.820 121.405 120.570 0.024 0.000 2.361 16 I HA 0.105 4.275 4.170 0.000 0.000 0.251 16 I C 1.136 177.262 176.117 0.016 0.000 1.133 16 I CA 0.447 61.762 61.300 0.025 0.000 1.413 16 I CB -0.227 37.792 38.000 0.032 0.000 1.073 16 I HN 0.261 nan 8.210 nan 0.000 0.424 36 V N 1.045 120.953 119.914 -0.009 0.000 2.591 36 V HA 0.072 4.192 4.120 0.000 0.000 0.249 36 V C 2.377 178.467 176.094 -0.007 0.000 1.053 36 V CA 2.708 65.002 62.300 -0.010 0.000 1.068 36 V CB -0.318 31.496 31.823 -0.015 0.000 0.689 36 V HN 0.566 nan 8.190 nan 0.000 0.462 37 E N 0.077 120.273 120.200 -0.007 0.000 2.204 37 E HA -0.144 4.206 4.350 0.000 0.000 0.194 37 E C 2.183 178.782 176.600 -0.002 0.000 0.989 37 E CA 1.691 58.088 56.400 -0.005 0.000 0.824 37 E CB -0.590 29.107 29.700 -0.005 0.000 0.756 37 E HN 0.647 nan 8.360 nan 0.000 0.477 38 T N 1.770 116.323 114.554 -0.001 0.000 2.777 38 T HA -0.036 4.314 4.350 0.000 0.000 0.266 38 T C 2.129 176.831 174.700 0.004 0.000 1.040 38 T CA 0.575 62.676 62.100 0.001 0.000 1.141 38 T CB -0.132 68.737 68.868 0.000 0.000 0.868 38 T HN 0.092 nan 8.240 nan 0.000 0.444 39 L N 0.388 121.614 121.223 0.004 0.000 2.046 39 L HA -0.021 4.319 4.340 0.000 0.000 0.208 39 L C 2.423 179.300 176.870 0.012 0.000 1.077 39 L CA 1.169 56.014 54.840 0.009 0.000 0.747 39 L CB -0.568 41.496 42.059 0.008 0.000 0.896 39 L HN 0.284 nan 8.230 nan 0.000 0.432 40 I N -0.761 119.814 120.570 0.008 0.000 2.226 40 I HA -0.279 3.891 4.170 0.000 0.000 0.245 40 I C 2.564 178.688 176.117 0.013 0.000 1.100 40 I CA 1.088 62.393 61.300 0.009 0.000 1.374 40 I CB -0.351 37.650 38.000 0.002 0.000 1.057 40 I HN 0.360 nan 8.210 nan 0.000 0.413 41 Q N 0.587 120.393 119.800 0.009 0.000 2.245 41 Q HA 0.007 4.347 4.340 0.000 0.000 0.201 41 Q C 2.420 178.426 176.000 0.010 0.000 0.955 41 Q CA 1.395 57.203 55.803 0.008 0.000 0.870 41 Q CB -0.226 28.514 28.738 0.005 0.000 0.945 41 Q HN 0.551 nan 8.270 nan 0.000 0.461 42 A N 0.457 123.283 122.820 0.011 0.000 2.014 42 A HA 0.019 4.339 4.320 0.000 0.000 0.218 42 A C 1.084 178.676 177.584 0.015 0.000 1.163 42 A CA 0.568 52.611 52.037 0.011 0.000 0.652 42 A CB 0.305 19.311 19.000 0.010 0.000 0.808 42 A HN 0.115 nan 8.150 nan 0.000 0.449 43 V N 1.595 121.524 119.914 0.025 0.000 2.284 43 V HA 0.214 4.334 4.120 0.000 0.000 0.274 43 V C -1.761 174.361 176.094 0.047 0.000 1.023 43 V CA -0.948 61.376 62.300 0.040 0.000 0.808 43 V CB 1.337 33.202 31.823 0.069 0.000 1.035 43 V HN 0.303 nan 8.190 nan 0.000 0.445 44 P HA -0.006 nan 4.420 nan 0.000 0.229 44 P C 0.809 178.142 177.300 0.055 0.000 1.160 44 P CA 0.593 63.713 63.100 0.033 0.000 0.777 44 P CB 0.651 32.361 31.700 0.017 0.000 0.814 45 E N -0.228 120.020 120.200 0.080 0.000 2.516 45 E HA 0.023 4.374 4.350 0.000 0.000 0.199 45 E C 1.807 178.551 176.600 0.240 0.000 1.069 45 E CA 0.323 56.810 56.400 0.145 0.000 0.876 45 E CB -0.848 28.902 29.700 0.082 0.000 0.843 45 E HN 0.293 nan 8.360 nan 0.000 0.530 46 L N 0.254 121.574 121.223 0.161 0.000 2.291 46 L HA -0.073 4.267 4.340 0.000 0.000 0.214 46 L C 1.793 178.684 176.870 0.036 0.000 1.120 46 L CA 0.851 55.740 54.840 0.083 0.000 0.799 46 L CB -0.183 41.906 42.059 0.049 0.000 0.925 46 L HN 0.074 nan 8.230 nan 0.000 0.446 47 K N -0.144 120.283 120.400 0.045 0.000 2.211 47 K HA -0.100 4.220 4.320 0.000 0.000 0.203 47 K C 1.943 178.557 176.600 0.023 0.000 1.050 47 K CA 1.704 58.006 56.287 0.025 0.000 0.945 47 K CB -0.194 32.320 32.500 0.024 0.000 0.732 47 K HN 0.405 nan 8.250 nan 0.000 0.451 48 T N -1.467 113.113 114.554 0.043 0.000 3.148 48 T HA 0.121 4.471 4.350 0.000 0.000 0.253 48 T C 1.636 176.344 174.700 0.013 0.000 1.134 48 T CA 0.262 62.385 62.100 0.038 0.000 1.051 48 T CB -0.018 68.891 68.868 0.068 0.000 0.959 48 T HN 0.025 nan 8.240 nan 0.000 0.525 49 L N 0.130 121.343 121.223 -0.016 0.000 2.265 49 L HA 0.673 5.014 4.340 0.000 0.000 0.195 49 L C 1.266 178.105 176.870 -0.052 0.000 1.083 49 L CA 0.372 55.171 54.840 -0.068 0.000 0.798 49 L CB -0.208 41.755 42.059 -0.161 0.000 0.989 49 L HN 0.446 nan 8.230 nan 0.000 0.472 50 A N -1.132 121.662 122.820 -0.043 0.000 2.536 50 A HA 0.469 4.789 4.320 0.000 0.000 0.293 50 A C -1.524 176.045 177.584 -0.024 0.000 1.119 50 A CA -0.724 51.292 52.037 -0.034 0.000 0.654 50 A CB 0.651 19.626 19.000 -0.042 0.000 1.291 50 A HN 0.082 nan 8.150 nan 0.000 0.439 51 N N 1.081 119.769 118.700 -0.020 0.000 2.470 51 N HA 0.401 5.141 4.740 0.000 0.000 0.268 51 N C -0.816 174.683 175.510 -0.019 0.000 1.136 51 N CA 0.046 53.086 53.050 -0.016 0.000 0.961 51 N CB 0.648 39.127 38.487 -0.013 0.000 1.067 51 N HN 0.456 nan 8.380 nan 0.000 0.468 52 I N 1.556 122.116 120.570 -0.016 0.000 2.339 52 I HA 0.279 4.449 4.170 0.000 0.000 0.290 52 I C 0.571 176.678 176.117 -0.016 0.000 0.994 52 I CA -0.477 60.812 61.300 -0.018 0.000 1.191 52 I CB 0.958 38.949 38.000 -0.016 0.000 1.343 52 I HN 0.299 nan 8.210 nan 0.000 0.458 53 K N 3.991 124.379 120.400 -0.020 0.000 2.259 53 K HA 0.777 5.097 4.320 0.000 0.000 0.249 53 K C -0.451 176.136 176.600 -0.021 0.000 0.942 53 K CA -0.570 55.706 56.287 -0.018 0.000 0.816 53 K CB 2.385 34.875 32.500 -0.018 0.000 1.155 53 K HN 0.823 nan 8.250 nan 0.000 0.428 54 G N 2.426 111.215 108.800 -0.018 0.000 2.566 54 G HA2 0.462 4.422 3.960 0.000 0.000 0.311 54 G HA3 0.462 4.422 3.960 0.000 0.000 0.311 54 G C -1.387 173.501 174.900 -0.019 0.000 1.322 54 G CA -0.434 44.654 45.100 -0.020 0.000 0.969 54 G HN 0.626 nan 8.290 nan 0.000 0.490 55 E N 0.022 120.208 120.200 -0.023 0.000 2.393 55 E HA 0.387 4.737 4.350 0.000 0.000 0.273 55 E C -1.290 175.297 176.600 -0.021 0.000 0.918 55 E CA -0.925 55.462 56.400 -0.021 0.000 0.773 55 E CB 2.733 32.420 29.700 -0.021 0.000 1.275 55 E HN 0.327 nan 8.360 nan 0.000 0.451 56 Q N 1.546 121.335 119.800 -0.018 0.000 2.456 56 Q HA 0.230 4.570 4.340 0.000 0.000 0.252 56 Q C -0.384 175.607 176.000 -0.016 0.000 1.042 56 Q CA -0.077 55.716 55.803 -0.017 0.000 0.766 56 Q CB 1.135 29.864 28.738 -0.015 0.000 1.196 56 Q HN 0.452 nan 8.270 nan 0.000 0.504 57 V N 1.402 121.306 119.914 -0.017 0.000 2.379 57 V HA 0.244 4.364 4.120 0.000 0.000 0.245 57 V C 0.691 176.778 176.094 -0.013 0.000 1.044 57 V CA 1.530 63.822 62.300 -0.013 0.000 1.036 57 V CB -0.370 31.447 31.823 -0.011 0.000 0.664 57 V HN 0.738 nan 8.190 nan 0.000 0.453 58 A N -1.435 121.375 122.820 -0.015 0.000 2.602 58 A HA 0.727 5.048 4.320 0.000 0.000 0.290 58 A C -0.408 177.160 177.584 -0.026 0.000 1.114 58 A CA 0.197 52.222 52.037 -0.020 0.000 0.683 58 A CB 1.680 20.668 19.000 -0.021 0.000 1.281 58 A HN -0.006 nan 8.150 nan 0.000 0.416 59 S N 0.562 116.245 115.700 -0.028 0.000 2.359 59 S HA 0.547 5.017 4.470 0.000 0.000 0.148 59 S C -0.616 173.962 174.600 -0.036 0.000 1.610 59 S CA -0.212 57.970 58.200 -0.031 0.000 1.274 59 S CB -1.068 62.118 63.200 -0.022 0.000 1.380 59 S HN 1.173 nan 8.310 nan 0.000 0.380 60 I N -1.019 119.521 120.570 -0.050 0.000 3.042 60 I HA 0.903 5.073 4.170 0.000 0.000 0.310 60 I C 0.359 176.430 176.117 -0.076 0.000 1.117 60 I CA -1.463 59.805 61.300 -0.053 0.000 1.003 60 I CB 1.446 39.417 38.000 -0.048 0.000 1.228 60 I HN 0.292 nan 8.210 nan 0.000 0.443 61 G N 1.293 110.057 108.800 -0.061 0.000 2.442 61 G HA2 0.273 4.233 3.960 0.000 0.000 0.249 61 G HA3 0.273 4.233 3.960 0.000 0.000 0.249 61 G C 0.958 175.805 174.900 -0.088 0.000 1.263 61 G CA 0.091 45.152 45.100 -0.066 0.000 0.846 61 G HN 0.962 nan 8.290 nan 0.000 0.555 62 S N 0.969 116.595 115.700 -0.123 0.000 2.440 62 S HA -0.192 4.278 4.470 0.000 0.000 0.240 62 S C 1.865 176.457 174.600 -0.013 0.000 1.014 62 S CA 1.661 59.785 58.200 -0.127 0.000 0.980 62 S CB -0.152 62.995 63.200 -0.089 0.000 0.775 62 S HN 0.776 nan 8.310 nan 0.000 0.499 63 E N 2.130 122.324 120.200 -0.008 0.000 2.204 63 E HA -0.132 4.218 4.350 0.000 0.000 0.194 63 E C 0.849 177.445 176.600 -0.006 0.000 0.989 63 E CA 0.957 57.358 56.400 0.002 0.000 0.824 63 E CB -0.661 29.038 29.700 -0.003 0.000 0.756 63 E HN 0.588 nan 8.360 nan 0.000 0.477 64 N N 0.416 119.106 118.700 -0.018 0.000 2.236 64 N HA 0.071 4.812 4.740 0.000 0.000 0.196 64 N C 0.197 175.695 175.510 -0.021 0.000 1.114 64 N CA -0.163 52.875 53.050 -0.019 0.000 0.859 64 N CB 0.056 38.529 38.487 -0.023 0.000 0.982 64 N HN 0.189 nan 8.380 nan 0.000 0.493 65 M N 1.882 121.472 119.600 -0.017 0.000 2.248 65 M HA 0.009 4.489 4.480 0.000 0.000 0.345 65 M C 0.409 176.703 176.300 -0.011 0.000 1.243 65 M CA 0.184 55.479 55.300 -0.007 0.000 1.090 65 M CB 0.312 32.939 32.600 0.045 0.000 1.683 65 M HN 0.150 nan 8.290 nan 0.000 0.450 66 T N 0.795 115.331 114.554 -0.031 0.000 2.910 66 T HA 0.566 4.917 4.350 0.000 0.000 0.287 66 T C 0.888 175.535 174.700 -0.089 0.000 1.050 66 T CA -0.296 61.778 62.100 -0.042 0.000 1.011 66 T CB 0.998 69.848 68.868 -0.031 0.000 1.195 66 T HN 0.722 nan 8.240 nan 0.000 0.540 67 S N 0.224 115.876 115.700 -0.080 0.000 2.406 67 S HA -0.135 4.335 4.470 0.000 0.000 0.228 67 S C 1.435 175.961 174.600 -0.123 0.000 1.020 67 S CA 1.310 59.436 58.200 -0.123 0.000 0.965 67 S CB -0.902 62.285 63.200 -0.022 0.000 0.798 67 S HN 0.884 nan 8.310 nan 0.000 0.488 68 D N 1.778 122.140 120.400 -0.063 0.000 2.224 68 D HA -0.035 4.605 4.640 0.000 0.000 0.205 68 D C 1.741 178.007 176.300 -0.057 0.000 0.965 68 D CA 0.623 54.599 54.000 -0.041 0.000 0.852 68 D CB -0.704 40.087 40.800 -0.016 0.000 0.947 68 D HN 0.427 nan 8.370 nan 0.000 0.494 69 V N 0.503 120.371 119.914 -0.076 0.000 2.591 69 V HA -0.063 4.057 4.120 0.000 0.000 0.249 69 V C 2.575 178.606 176.094 -0.105 0.000 1.053 69 V CA 0.759 63.019 62.300 -0.066 0.000 1.068 69 V CB -0.436 31.359 31.823 -0.046 0.000 0.689 69 V HN 0.208 nan 8.190 nan 0.000 0.462 70 L N -0.690 120.394 121.223 -0.232 0.000 2.141 70 L HA -0.125 4.215 4.340 0.000 0.000 0.209 70 L C 2.338 179.033 176.870 -0.291 0.000 1.094 70 L CA 1.267 55.845 54.840 -0.438 0.000 0.763 70 L CB -0.422 40.980 42.059 -1.095 0.000 0.908 70 L HN 0.314 nan 8.230 nan 0.000 0.437 71 L N -0.878 120.258 121.223 -0.146 0.000 2.027 71 L HA -0.185 4.155 4.340 0.000 0.000 0.206 71 L C 2.622 179.517 176.870 0.042 0.000 1.074 71 L CA 1.513 56.382 54.840 0.049 0.000 0.745 71 L CB -0.897 41.197 42.059 0.058 0.000 0.898 71 L HN 0.225 nan 8.230 nan 0.000 0.433 72 T N 0.313 114.869 114.554 0.003 0.000 2.746 72 T HA -0.207 4.144 4.350 0.000 0.000 0.267 72 T C 1.818 176.527 174.700 0.016 0.000 1.039 72 T CA 1.459 63.564 62.100 0.009 0.000 1.142 72 T CB -0.292 68.573 68.868 -0.004 0.000 0.866 72 T HN 0.121 nan 8.240 nan 0.000 0.444 73 L N 1.088 122.316 121.223 0.010 0.000 2.017 73 L HA 0.010 4.350 4.340 0.000 0.000 0.208 73 L C 2.618 179.524 176.870 0.060 0.000 1.073 73 L CA 1.890 56.747 54.840 0.027 0.000 0.745 73 L CB -1.069 41.013 42.059 0.038 0.000 0.894 73 L HN 0.190 nan 8.230 nan 0.000 0.432 74 S N -0.831 114.931 115.700 0.104 0.000 2.368 74 S HA -0.226 4.244 4.470 0.000 0.000 0.225 74 S C 2.050 176.707 174.600 0.094 0.000 1.030 74 S CA 1.643 59.935 58.200 0.153 0.000 0.999 74 S CB -0.215 63.156 63.200 0.285 0.000 0.844 74 S HN 0.554 nan 8.310 nan 0.000 0.459 75 K N 0.248 120.693 120.400 0.075 0.000 2.097 75 K HA -0.044 4.276 4.320 0.000 0.000 0.206 75 K C 2.432 179.052 176.600 0.032 0.000 1.049 75 K CA 1.269 57.585 56.287 0.049 0.000 0.933 75 K CB -0.184 32.341 32.500 0.041 0.000 0.717 75 K HN 0.119 nan 8.250 nan 0.000 0.442 76 R N 1.229 121.745 120.500 0.026 0.000 2.092 76 R HA -0.060 4.280 4.340 0.000 0.000 0.231 76 R C 1.858 178.162 176.300 0.008 0.000 1.119 76 R CA 1.127 57.234 56.100 0.012 0.000 0.970 76 R CB -0.590 29.712 30.300 0.004 0.000 0.864 76 R HN -0.027 nan 8.270 nan 0.000 0.440 77 V N 1.351 121.274 119.914 0.015 0.000 2.270 77 V HA -0.229 3.891 4.120 0.000 0.000 0.245 77 V C 1.800 177.902 176.094 0.013 0.000 1.043 77 V CA 2.100 64.405 62.300 0.008 0.000 1.014 77 V CB -0.614 31.222 31.823 0.020 0.000 0.645 77 V HN 0.370 nan 8.190 nan 0.000 0.447 78 N N -0.069 118.646 118.700 0.025 0.000 2.223 78 N HA -0.191 4.549 4.740 0.000 0.000 0.185 78 N C 1.897 177.414 175.510 0.012 0.000 1.016 78 N CA 1.453 54.515 53.050 0.020 0.000 0.863 78 N CB -0.227 38.275 38.487 0.025 0.000 0.983 78 N HN 0.648 nan 8.380 nan 0.000 0.429 79 E N 0.520 120.726 120.200 0.011 0.000 2.106 79 E HA -0.060 4.290 4.350 0.000 0.000 0.192 79 E C 1.881 178.482 176.600 0.002 0.000 0.984 79 E CA 0.571 56.975 56.400 0.007 0.000 0.806 79 E CB 0.094 29.798 29.700 0.007 0.000 0.750 79 E HN 0.275 nan 8.360 nan 0.000 0.458 80 L N 0.316 121.539 121.223 -0.001 0.000 2.095 80 L HA -0.080 4.260 4.340 0.000 0.000 0.204 80 L C 2.358 179.225 176.870 -0.005 0.000 1.080 80 L CA 0.494 55.330 54.840 -0.006 0.000 0.759 80 L CB -0.167 41.885 42.059 -0.012 0.000 0.914 80 L HN 0.209 nan 8.230 nan 0.000 0.439 81 L N -0.294 120.927 121.223 -0.003 0.000 2.456 81 L HA -0.100 4.240 4.340 0.000 0.000 0.224 81 L C 2.596 179.466 176.870 -0.000 0.000 1.148 81 L CA 0.565 55.405 54.840 -0.001 0.000 0.825 81 L CB -0.599 41.462 42.059 0.004 0.000 0.937 81 L HN 0.229 nan 8.230 nan 0.000 0.450 82 A N -0.071 122.749 122.820 0.000 0.000 2.021 82 A HA -0.004 4.316 4.320 0.000 0.000 0.216 82 A C 1.262 178.845 177.584 -0.002 0.000 1.163 82 A CA 0.153 52.190 52.037 -0.000 0.000 0.676 82 A CB -0.112 18.888 19.000 0.001 0.000 0.818 82 A HN 0.261 nan 8.150 nan 0.000 0.453 83 R N 0.196 120.694 120.500 -0.003 0.000 2.594 83 R HA 0.268 4.608 4.340 0.000 0.000 0.272 83 R C 0.746 177.043 176.300 -0.005 0.000 1.074 83 R CA 0.242 56.340 56.100 -0.004 0.000 1.105 83 R CB 0.476 30.773 30.300 -0.005 0.000 1.008 83 R HN 0.255 nan 8.270 nan 0.000 0.472 84 S N 1.150 116.847 115.700 -0.005 0.000 2.489 84 S HA -0.092 4.378 4.470 0.000 0.000 0.228 84 S C 0.658 175.254 174.600 -0.006 0.000 0.995 84 S CA 0.948 59.145 58.200 -0.005 0.000 0.934 84 S CB -0.039 63.158 63.200 -0.005 0.000 0.771 84 S HN 0.702 nan 8.310 nan 0.000 0.522 85 D N 0.884 121.280 120.400 -0.007 0.000 2.395 85 D HA 0.134 4.774 4.640 0.000 0.000 0.226 85 D C -0.256 176.038 176.300 -0.010 0.000 1.146 85 D CA -0.090 53.905 54.000 -0.008 0.000 0.830 85 D CB -0.092 40.704 40.800 -0.008 0.000 0.958 85 D HN 0.074 nan 8.370 nan 0.000 0.501 86 V N 1.043 120.951 119.914 -0.010 0.000 2.524 86 V HA 0.160 4.280 4.120 0.000 0.000 0.297 86 V C -0.250 175.836 176.094 -0.012 0.000 1.035 86 V CA -0.659 61.633 62.300 -0.013 0.000 0.867 86 V CB 1.993 33.808 31.823 -0.014 0.000 1.004 86 V HN -0.146 nan 8.190 nan 0.000 0.426 87 D N 2.927 123.318 120.400 -0.015 0.000 2.327 87 D HA 0.342 4.982 4.640 0.000 0.000 0.205 87 D C 0.892 177.184 176.300 -0.014 0.000 0.989 87 D CA 1.275 55.268 54.000 -0.013 0.000 0.873 87 D CB 1.081 41.873 40.800 -0.014 0.000 0.955 87 D HN 0.750 nan 8.370 nan 0.000 0.515 88 G N -0.869 107.919 108.800 -0.019 0.000 2.547 88 G HA2 0.479 4.439 3.960 0.000 0.000 0.291 88 G HA3 0.479 4.439 3.960 0.000 0.000 0.291 88 G C -1.824 173.056 174.900 -0.034 0.000 1.471 88 G CA -0.522 44.564 45.100 -0.022 0.000 0.798 88 G HN -0.083 nan 8.290 nan 0.000 0.504 89 V N 0.101 119.989 119.914 -0.044 0.000 2.656 89 V HA 0.668 4.788 4.120 0.000 0.000 0.307 89 V C -0.317 175.716 176.094 -0.101 0.000 1.051 89 V CA -0.758 61.500 62.300 -0.070 0.000 0.893 89 V CB 1.836 33.614 31.823 -0.075 0.000 0.999 89 V HN 0.674 nan 8.190 nan 0.000 0.426 90 V N 5.851 125.697 119.914 -0.113 0.000 2.417 90 V HA 0.533 4.653 4.120 0.000 0.000 0.291 90 V C -0.311 175.663 176.094 -0.199 0.000 1.024 90 V CA -0.379 61.840 62.300 -0.137 0.000 0.861 90 V CB 1.745 33.514 31.823 -0.089 0.000 0.985 90 V HN 0.676 nan 8.190 nan 0.000 0.436 91 I N 4.425 124.799 120.570 -0.327 0.000 2.382 91 I HA 0.308 4.478 4.170 0.000 0.000 0.285 91 I C 0.484 176.473 176.117 -0.214 0.000 1.007 91 I CA -0.391 60.663 61.300 -0.411 0.000 1.142 91 I CB 2.031 39.455 38.000 -0.961 0.000 1.289 91 I HN 0.680 nan 8.210 nan 0.000 0.453 92 T N 2.445 116.954 114.554 -0.075 0.000 2.814 92 T HA 0.319 4.669 4.350 0.000 0.000 0.297 92 T C -0.363 174.411 174.700 0.123 0.000 0.956 92 T CA -0.217 61.897 62.100 0.024 0.000 1.123 92 T CB 1.041 69.912 68.868 0.005 0.000 0.902 92 T HN 0.550 nan 8.240 nan 0.000 0.528 93 H N 0.950 120.064 119.070 0.073 0.000 3.008 93 H HA 0.520 5.076 4.556 0.000 0.000 0.354 93 H C 0.237 175.619 175.328 0.090 0.000 1.252 93 H CA -0.470 55.651 56.048 0.122 0.000 1.117 93 H CB 1.924 31.856 29.762 0.285 0.000 1.857 93 H HN 0.959 nan 8.280 nan 0.000 0.547 94 G N -0.314 108.430 108.800 -0.093 0.000 2.572 94 G HA2 0.207 4.167 3.960 0.000 0.000 0.261 94 G HA3 0.207 4.167 3.960 0.000 0.000 0.261 94 G C 1.016 176.077 174.900 0.268 0.000 1.197 94 G CA 0.259 45.391 45.100 0.053 0.000 0.870 94 G HN 0.650 nan 8.290 nan 0.000 0.548 95 T N -2.260 112.435 114.554 0.235 0.000 3.035 95 T HA -0.020 4.330 4.350 0.000 0.000 0.259 95 T C 1.413 176.314 174.700 0.334 0.000 1.078 95 T CA 1.262 63.590 62.100 0.380 0.000 1.132 95 T CB -0.014 69.097 68.868 0.405 0.000 0.900 95 T HN 0.299 nan 8.240 nan 0.000 0.480 96 D N 2.775 123.289 120.400 0.190 0.000 2.123 96 D HA -0.061 4.579 4.640 0.000 0.000 0.196 96 D C 1.824 178.201 176.300 0.130 0.000 0.992 96 D CA 1.989 56.060 54.000 0.119 0.000 0.833 96 D CB -0.423 40.415 40.800 0.063 0.000 0.954 96 D HN 0.705 nan 8.370 nan 0.000 0.455 97 T N -1.714 112.951 114.554 0.185 0.000 3.293 97 T HA 0.217 4.567 4.350 0.000 0.000 0.276 97 T C 1.039 175.839 174.700 0.168 0.000 1.003 97 T CA -0.418 61.782 62.100 0.167 0.000 0.916 97 T CB -0.192 68.765 68.868 0.149 0.000 1.134 97 T HN -0.113 nan 8.240 nan 0.000 0.530 98 L N 1.210 122.555 121.223 0.202 0.000 2.610 98 L HA 0.258 4.598 4.340 0.000 0.000 0.232 98 L C 1.021 177.898 176.870 0.012 0.000 1.149 98 L CA 1.070 55.932 54.840 0.037 0.000 0.872 98 L CB -0.387 41.754 42.059 0.137 0.000 0.992 98 L HN 0.160 nan 8.230 nan 0.000 0.447 99 D N -0.841 119.610 120.400 0.085 0.000 2.213 99 D HA -0.087 4.553 4.640 0.000 0.000 0.205 99 D C 1.812 178.107 176.300 -0.009 0.000 0.961 99 D CA 0.813 54.845 54.000 0.054 0.000 0.853 99 D CB 0.344 41.179 40.800 0.058 0.000 0.967 99 D HN 0.370 nan 8.370 nan 0.000 0.496 100 E N 0.248 120.439 120.200 -0.015 0.000 2.038 100 E HA 0.050 4.400 4.350 0.000 0.000 0.190 100 E C 2.163 178.733 176.600 -0.050 0.000 0.967 100 E CA 0.577 56.984 56.400 0.013 0.000 0.816 100 E CB -0.239 29.482 29.700 0.035 0.000 0.784 100 E HN -0.095 nan 8.360 nan 0.000 0.456 101 S N 1.422 116.997 115.700 -0.209 0.000 2.380 101 S HA -0.171 4.299 4.470 0.000 0.000 0.229 101 S C -0.868 173.416 174.600 -0.527 0.000 1.050 101 S CA 2.093 60.072 58.200 -0.368 0.000 1.100 101 S CB -1.373 61.459 63.200 -0.613 0.000 0.984 101 S HN 0.172 nan 8.310 nan 0.000 0.434 102 P HA -0.082 nan 4.420 nan 0.000 0.218 102 P C 1.142 178.320 177.300 -0.203 0.000 1.149 102 P CA 0.896 63.474 63.100 -0.869 0.000 0.817 102 P CB -0.053 31.188 31.700 -0.766 0.000 0.785 103 Y N -1.122 119.046 120.300 -0.220 0.000 2.373 103 Y HA -0.062 4.488 4.550 0.000 0.000 0.293 103 Y C 2.082 177.934 175.900 -0.079 0.000 1.129 103 Y CA 0.714 58.736 58.100 -0.129 0.000 1.226 103 Y CB -0.834 37.552 38.460 -0.124 0.000 1.000 103 Y HN -0.170 nan 8.280 nan 0.000 0.549 104 F N 0.114 119.936 119.950 -0.212 0.000 2.102 104 F HA -0.213 4.314 4.527 0.000 0.000 0.298 104 F C 1.813 177.489 175.800 -0.207 0.000 1.105 104 F CA 1.763 59.619 58.000 -0.241 0.000 1.239 104 F CB -0.394 38.527 39.000 -0.131 0.000 0.991 104 F HN -0.026 nan 8.300 nan 0.000 0.474 105 L N -0.006 121.321 121.223 0.172 0.000 2.217 105 L HA -0.165 4.175 4.340 0.000 0.000 0.211 105 L C 1.931 178.805 176.870 0.007 0.000 1.107 105 L CA 1.174 56.103 54.840 0.150 0.000 0.783 105 L CB -0.936 41.303 42.059 0.300 0.000 0.919 105 L HN 0.212 nan 8.230 nan 0.000 0.442 106 N N 0.532 119.190 118.700 -0.069 0.000 2.443 106 N HA -0.140 4.600 4.740 0.000 0.000 0.184 106 N C 1.566 177.008 175.510 -0.114 0.000 1.037 106 N CA 1.126 54.132 53.050 -0.073 0.000 0.896 106 N CB 0.106 38.543 38.487 -0.083 0.000 0.959 106 N HN 0.309 nan 8.380 nan 0.000 0.442 107 L N -1.765 119.294 121.223 -0.273 0.000 2.575 107 L HA 0.186 4.526 4.340 0.000 0.000 0.228 107 L C 1.780 178.552 176.870 -0.164 0.000 1.075 107 L CA 0.849 55.542 54.840 -0.246 0.000 0.867 107 L CB 0.000 41.699 42.059 -0.601 0.000 1.097 107 L HN 0.210 nan 8.230 nan 0.000 0.485 108 T N -3.720 110.708 114.554 -0.210 0.000 3.023 108 T HA 0.156 4.506 4.350 0.000 0.000 0.249 108 T C 0.777 175.464 174.700 -0.020 0.000 1.050 108 T CA -0.068 61.951 62.100 -0.134 0.000 1.088 108 T CB -0.116 68.628 68.868 -0.206 0.000 0.946 108 T HN -0.091 nan 8.240 nan 0.000 0.480 109 V N 2.854 122.774 119.914 0.011 0.000 2.479 109 V HA 0.197 4.317 4.120 0.000 0.000 0.281 109 V C 0.444 176.555 176.094 0.029 0.000 1.031 109 V CA -0.024 62.298 62.300 0.037 0.000 1.038 109 V CB 0.568 32.427 31.823 0.060 0.000 0.981 109 V HN 0.436 nan 8.190 nan 0.000 0.478 110 K N 3.468 123.881 120.400 0.022 0.000 3.127 110 K HA 0.403 4.723 4.320 0.000 0.000 0.236 110 K C -0.056 176.552 176.600 0.013 0.000 1.271 110 K CA 0.073 56.368 56.287 0.013 0.000 1.224 110 K CB 0.645 33.148 32.500 0.005 0.000 1.482 110 K HN 0.575 nan 8.250 nan 0.000 0.435 111 S N -0.140 115.573 115.700 0.022 0.000 2.537 111 S HA 0.169 4.639 4.470 0.000 0.000 0.270 111 S C -0.557 174.062 174.600 0.031 0.000 1.142 111 S CA -0.685 57.526 58.200 0.020 0.000 0.870 111 S CB 1.344 64.554 63.200 0.016 0.000 1.112 111 S HN 0.197 nan 8.310 nan 0.000 0.466 112 D N 1.752 122.166 120.400 0.023 0.000 2.323 112 D HA 0.129 4.769 4.640 0.000 0.000 0.209 112 D C 0.120 176.434 176.300 0.024 0.000 0.973 112 D CA 0.690 54.708 54.000 0.031 0.000 0.874 112 D CB 0.136 40.946 40.800 0.018 0.000 0.930 112 D HN 0.471 nan 8.370 nan 0.000 0.521 113 K N 1.635 122.044 120.400 0.016 0.000 2.485 113 K HA 0.087 4.407 4.320 0.000 0.000 0.277 113 K C -2.447 174.162 176.600 0.015 0.000 0.990 113 K CA -1.120 55.173 56.287 0.010 0.000 0.994 113 K CB 0.121 32.623 32.500 0.004 0.000 0.906 113 K HN -0.061 nan 8.250 nan 0.000 0.488 114 P HA -0.003 nan 4.420 nan 0.000 0.267 114 P C -0.958 176.349 177.300 0.011 0.000 1.209 114 P CA -0.098 63.012 63.100 0.018 0.000 0.763 114 P CB 0.544 32.255 31.700 0.018 0.000 0.816 115 V N 5.598 125.529 119.914 0.028 0.000 2.293 115 V HA 0.187 4.307 4.120 0.000 0.000 0.275 115 V C 0.061 176.182 176.094 0.045 0.000 1.021 115 V CA -0.533 61.776 62.300 0.015 0.000 0.815 115 V CB 1.588 33.447 31.823 0.060 0.000 1.025 115 V HN 0.214 nan 8.190 nan 0.000 0.448 116 V N 5.642 125.546 119.914 -0.018 0.000 2.334 116 V HA 0.449 4.569 4.120 0.000 0.000 0.281 116 V C -0.200 175.876 176.094 -0.030 0.000 1.016 116 V CA -0.507 61.809 62.300 0.026 0.000 0.832 116 V CB 1.062 32.892 31.823 0.013 0.000 0.999 116 V HN 0.608 nan 8.190 nan 0.000 0.439 117 F N 3.742 123.671 119.950 -0.035 0.000 2.429 117 F HA 0.532 5.059 4.527 0.000 0.000 0.348 117 F C 0.339 176.101 175.800 -0.064 0.000 1.109 117 F CA 0.228 58.197 58.000 -0.051 0.000 1.232 117 F CB 1.534 40.478 39.000 -0.094 0.000 1.157 117 F HN 0.321 nan 8.300 nan 0.000 0.564 118 V N 2.795 122.771 119.914 0.102 0.000 2.925 118 V HA 0.939 5.059 4.120 0.000 0.000 0.311 118 V C -1.204 174.925 176.094 0.058 0.000 1.104 118 V CA -0.388 61.935 62.300 0.040 0.000 0.954 118 V CB 1.765 33.594 31.823 0.011 0.000 1.022 118 V HN 0.980 nan 8.190 nan 0.000 0.427 119 A N 4.133 126.963 122.820 0.017 0.000 2.588 119 A HA 1.059 5.379 4.320 0.000 0.000 0.290 119 A C -0.939 176.674 177.584 0.048 0.000 1.136 119 A CA -0.239 51.827 52.037 0.047 0.000 0.681 119 A CB 1.766 20.798 19.000 0.054 0.000 1.282 119 A HN 2.226 nan 8.150 nan 0.000 0.421 120 A N 0.050 122.915 122.820 0.075 0.000 2.393 120 A HA 0.622 4.942 4.320 0.000 0.000 0.306 120 A C 0.236 177.880 177.584 0.099 0.000 1.050 120 A CA -0.513 51.569 52.037 0.076 0.000 0.724 120 A CB 0.971 20.003 19.000 0.053 0.000 1.248 120 A HN 0.727 nan 8.150 nan 0.000 0.424 121 M N 0.604 120.268 119.600 0.106 0.000 2.334 121 M HA 0.103 4.583 4.480 0.000 0.000 0.266 121 M C 0.767 177.105 176.300 0.064 0.000 1.082 121 M CA 1.287 56.648 55.300 0.102 0.000 1.141 121 M CB -0.636 32.028 32.600 0.108 0.000 1.380 121 M HN 0.707 nan 8.290 nan 0.000 0.440 122 R N 0.703 121.233 120.500 0.051 0.000 2.532 122 R HA 0.381 4.721 4.340 0.000 0.000 0.295 122 R C -2.277 174.041 176.300 0.030 0.000 0.968 122 R CA -1.763 54.358 56.100 0.035 0.000 0.916 122 R CB 0.744 31.061 30.300 0.028 0.000 1.124 122 R HN -0.009 nan 8.270 nan 0.000 0.463 123 P HA -0.033 nan 4.420 nan 0.000 0.269 123 P C -0.042 177.267 177.300 0.015 0.000 1.215 123 P CA 0.117 63.227 63.100 0.017 0.000 0.780 123 P CB 0.793 32.501 31.700 0.012 0.000 0.898 124 A N 2.522 125.350 122.820 0.013 0.000 1.978 124 A HA -0.163 4.157 4.320 0.000 0.000 0.220 124 A C 1.899 179.488 177.584 0.008 0.000 1.170 124 A CA 2.352 54.395 52.037 0.011 0.000 0.636 124 A CB -1.805 17.201 19.000 0.009 0.000 0.810 124 A HN 0.679 nan 8.150 nan 0.000 0.448 125 T N -2.604 111.954 114.554 0.006 0.000 3.088 125 T HA 0.487 4.837 4.350 0.000 0.000 0.259 125 T C 0.858 175.561 174.700 0.004 0.000 1.122 125 T CA 0.499 62.602 62.100 0.004 0.000 1.095 125 T CB -0.456 68.414 68.868 0.003 0.000 0.930 125 T HN 0.608 nan 8.240 nan 0.000 0.508 126 A N 2.334 125.158 122.820 0.006 0.000 2.332 126 A HA 0.620 4.940 4.320 0.000 0.000 0.258 126 A C 0.613 178.201 177.584 0.005 0.000 1.087 126 A CA -0.976 51.064 52.037 0.006 0.000 0.802 126 A CB -0.149 18.856 19.000 0.009 0.000 1.042 126 A HN 0.735 nan 8.150 nan 0.000 0.489 127 I N -1.430 119.142 120.570 0.004 0.000 2.588 127 I HA 0.372 4.542 4.170 0.000 0.000 0.283 127 I C 0.260 176.379 176.117 0.003 0.000 1.119 127 I CA 0.349 61.650 61.300 0.002 0.000 1.419 127 I CB 0.457 38.458 38.000 0.001 0.000 1.394 127 I HN 0.669 nan 8.210 nan 0.000 0.562 128 S N 2.718 118.419 115.700 0.002 0.000 3.698 128 S HA -0.162 4.308 4.470 0.000 0.000 0.338 128 S C 0.505 175.109 174.600 0.007 0.000 1.089 128 S CA 0.518 58.720 58.200 0.002 0.000 0.991 128 S CB -1.725 61.476 63.200 0.002 0.000 0.909 128 S HN 1.254 nan 8.310 nan 0.000 0.485 129 A N 1.519 124.344 122.820 0.008 0.000 2.546 129 A HA 0.328 4.648 4.320 0.000 0.000 0.243 129 A C 1.308 178.902 177.584 0.016 0.000 1.063 129 A CA 0.425 52.470 52.037 0.014 0.000 0.757 129 A CB 0.229 19.237 19.000 0.013 0.000 0.991 129 A HN 0.570 nan 8.150 nan 0.000 0.503 130 D N 2.943 123.357 120.400 0.025 0.000 2.323 130 D HA -0.036 4.604 4.640 0.000 0.000 0.209 130 D C 1.498 177.817 176.300 0.032 0.000 0.973 130 D CA 1.006 55.023 54.000 0.029 0.000 0.874 130 D CB -0.763 40.062 40.800 0.040 0.000 0.930 130 D HN 0.550 nan 8.370 nan 0.000 0.521 131 G N 2.195 111.014 108.800 0.032 0.000 2.553 131 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 131 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 131 G C -0.531 174.390 174.900 0.036 0.000 1.195 131 G CA 1.122 46.242 45.100 0.033 0.000 0.779 131 G HN 0.344 nan 8.290 nan 0.000 0.577 132 P HA -0.133 nan 4.420 nan 0.000 0.215 132 P C 1.992 179.327 177.300 0.058 0.000 1.157 132 P CA 1.516 64.638 63.100 0.036 0.000 0.874 132 P CB -0.111 31.598 31.700 0.014 0.000 0.790 133 M N -0.856 118.768 119.600 0.040 0.000 2.200 133 M HA -0.056 4.424 4.480 0.000 0.000 0.265 133 M C 1.458 177.818 176.300 0.101 0.000 1.066 133 M CA 1.697 57.030 55.300 0.056 0.000 1.127 133 M CB -1.196 31.412 32.600 0.014 0.000 1.379 133 M HN -0.228 nan 8.290 nan 0.000 0.420 134 N N 0.289 119.028 118.700 0.065 0.000 2.120 134 N HA -0.146 4.594 4.740 0.000 0.000 0.188 134 N C 1.644 177.187 175.510 0.055 0.000 1.024 134 N CA 1.426 54.507 53.050 0.051 0.000 0.852 134 N CB -0.726 37.781 38.487 0.033 0.000 1.003 134 N HN 0.348 nan 8.380 nan 0.000 0.424 135 L N 0.157 121.418 121.223 0.063 0.000 2.046 135 L HA -0.132 4.208 4.340 0.000 0.000 0.208 135 L C 2.154 179.061 176.870 0.062 0.000 1.077 135 L CA 1.506 56.375 54.840 0.049 0.000 0.747 135 L CB -1.026 41.062 42.059 0.048 0.000 0.896 135 L HN 0.183 nan 8.230 nan 0.000 0.432 136 Y N 0.054 120.348 120.300 -0.011 0.000 2.165 136 Y HA -0.155 4.395 4.550 0.000 0.000 0.286 136 Y C 2.240 178.131 175.900 -0.014 0.000 1.155 136 Y CA 2.033 60.126 58.100 -0.011 0.000 1.164 136 Y CB -0.716 37.738 38.460 -0.010 0.000 0.978 136 Y HN 0.215 nan 8.280 nan 0.000 0.513 137 G N -0.424 108.433 108.800 0.095 0.000 2.408 137 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 137 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 137 G C 1.784 176.643 174.900 -0.068 0.000 1.150 137 G CA 0.815 45.918 45.100 0.004 0.000 0.776 137 G HN 0.602 nan 8.290 nan 0.000 0.542 138 A N 0.209 123.004 122.820 -0.042 0.000 1.902 138 A HA 0.082 4.402 4.320 0.000 0.000 0.217 138 A C 2.590 180.130 177.584 -0.074 0.000 1.181 138 A CA 1.800 53.812 52.037 -0.042 0.000 0.623 138 A CB -0.628 18.357 19.000 -0.025 0.000 0.818 138 A HN 0.244 nan 8.150 nan 0.000 0.443 139 V N 0.235 120.083 119.914 -0.111 0.000 2.358 139 V HA -0.249 3.871 4.120 0.000 0.000 0.246 139 V C 2.524 178.519 176.094 -0.166 0.000 1.047 139 V CA 2.319 64.540 62.300 -0.131 0.000 1.035 139 V CB -0.632 31.106 31.823 -0.142 0.000 0.658 139 V HN 0.675 nan 8.190 nan 0.000 0.452 140 K N -0.063 120.183 120.400 -0.258 0.000 2.057 140 K HA -0.151 4.169 4.320 0.000 0.000 0.207 140 K C 2.054 178.582 176.600 -0.120 0.000 1.049 140 K CA 1.515 57.654 56.287 -0.246 0.000 0.931 140 K CB -0.125 32.166 32.500 -0.348 0.000 0.714 140 K HN 0.335 nan 8.250 nan 0.000 0.440 141 V N 1.106 120.971 119.914 -0.083 0.000 2.358 141 V HA -0.202 3.918 4.120 0.000 0.000 0.246 141 V C 2.366 178.467 176.094 0.012 0.000 1.047 141 V CA 1.932 64.226 62.300 -0.009 0.000 1.035 141 V CB -0.518 31.314 31.823 0.016 0.000 0.658 141 V HN 0.475 nan 8.190 nan 0.000 0.452 142 A N -0.237 122.572 122.820 -0.019 0.000 2.015 142 A HA 0.021 4.341 4.320 0.000 0.000 0.219 142 A C 2.242 179.813 177.584 -0.023 0.000 1.163 142 A CA 1.725 53.752 52.037 -0.017 0.000 0.646 142 A CB -0.467 18.511 19.000 -0.036 0.000 0.806 142 A HN 0.565 nan 8.150 nan 0.000 0.448 143 A N -0.868 121.928 122.820 -0.040 0.000 2.178 143 A HA 0.144 4.464 4.320 0.000 0.000 0.211 143 A C 0.755 178.325 177.584 -0.024 0.000 1.157 143 A CA 0.477 52.490 52.037 -0.040 0.000 0.780 143 A CB -0.165 18.798 19.000 -0.063 0.000 0.828 143 A HN 0.383 nan 8.150 nan 0.000 0.476 144 D N 0.081 120.476 120.400 -0.008 0.000 2.308 144 D HA 0.194 4.834 4.640 0.000 0.000 0.251 144 D C 0.783 177.097 176.300 0.023 0.000 1.127 144 D CA -0.180 53.828 54.000 0.014 0.000 0.876 144 D CB 0.889 41.716 40.800 0.045 0.000 1.176 144 D HN -0.075 nan 8.370 nan 0.000 0.446 145 K N 2.707 123.115 120.400 0.013 0.000 2.217 145 K HA -0.099 4.221 4.320 0.000 0.000 0.202 145 K C 1.345 177.947 176.600 0.003 0.000 1.051 145 K CA 0.366 56.656 56.287 0.005 0.000 0.952 145 K CB -0.180 32.319 32.500 -0.001 0.000 0.736 145 K HN 0.556 nan 8.250 nan 0.000 0.453 146 N N 0.726 119.438 118.700 0.021 0.000 2.521 146 N HA -0.041 4.700 4.740 0.000 0.000 0.188 146 N C 0.381 175.845 175.510 -0.077 0.000 1.146 146 N CA 0.109 53.158 53.050 -0.001 0.000 0.893 146 N CB 0.265 38.784 38.487 0.053 0.000 0.975 146 N HN -0.054 nan 8.380 nan 0.000 0.451 147 S N -0.004 115.692 115.700 -0.007 0.000 2.593 147 S HA 0.151 4.621 4.470 0.000 0.000 0.217 147 S C 0.315 174.870 174.600 -0.076 0.000 0.966 147 S CA -0.052 58.122 58.200 -0.043 0.000 0.914 147 S CB 0.258 63.545 63.200 0.144 0.000 0.776 147 S HN 0.278 nan 8.310 nan 0.000 0.523 148 R N 0.590 121.055 120.500 -0.059 0.000 2.490 148 R HA 0.450 4.790 4.340 0.000 0.000 0.278 148 R C 1.073 177.353 176.300 -0.034 0.000 1.069 148 R CA 0.332 56.413 56.100 -0.031 0.000 1.080 148 R CB 0.290 30.582 30.300 -0.014 0.000 1.030 148 R HN 0.216 nan 8.270 nan 0.000 0.491 149 G N 1.627 110.435 108.800 0.015 0.000 2.176 149 G HA2 -0.317 3.643 3.960 0.000 0.000 0.252 149 G HA3 -0.317 3.643 3.960 0.000 0.000 0.252 149 G C 0.528 175.491 174.900 0.105 0.000 1.024 149 G CA 0.230 45.376 45.100 0.076 0.000 0.755 149 G HN 0.670 nan 8.290 nan 0.000 0.507 150 R N -0.348 120.147 120.500 -0.010 0.000 2.476 150 R HA 0.472 4.812 4.340 0.000 0.000 0.276 150 R C 1.367 177.452 176.300 -0.359 0.000 0.941 150 R CA 0.433 56.444 56.100 -0.148 0.000 1.088 150 R CB 0.785 30.981 30.300 -0.174 0.000 1.216 150 R HN 1.539 nan 8.270 nan 0.000 0.533 151 G N 0.904 109.537 108.800 -0.279 0.000 2.756 151 G HA2 -0.232 3.728 3.960 0.000 0.000 0.678 151 G HA3 -0.232 3.728 3.960 0.000 0.000 0.678 151 G C -0.414 174.445 174.900 -0.069 0.000 1.349 151 G CA -0.839 44.100 45.100 -0.269 0.000 0.847 151 G HN -0.015 nan 8.290 nan 0.000 0.548 152 V N 0.968 120.879 119.914 -0.004 0.000 2.599 152 V HA 0.348 4.468 4.120 0.000 0.000 0.300 152 V C 1.192 177.326 176.094 0.067 0.000 1.034 152 V CA 0.450 62.793 62.300 0.072 0.000 1.115 152 V CB 0.554 32.450 31.823 0.123 0.000 0.934 152 V HN 0.629 nan 8.190 nan 0.000 0.485 153 L N 5.426 126.714 121.223 0.109 0.000 2.331 153 L HA 0.687 5.027 4.340 0.000 0.000 0.275 153 L C -0.602 176.344 176.870 0.127 0.000 1.022 153 L CA -0.851 54.054 54.840 0.108 0.000 0.812 153 L CB 1.974 44.103 42.059 0.116 0.000 1.257 153 L HN 0.305 nan 8.230 nan 0.000 0.435 154 V N 2.854 122.820 119.914 0.086 0.000 2.407 154 V HA 0.390 4.510 4.120 0.000 0.000 0.291 154 V C -0.316 175.785 176.094 0.011 0.000 1.018 154 V CA -0.583 61.738 62.300 0.036 0.000 0.842 154 V CB 2.070 33.863 31.823 -0.050 0.000 0.996 154 V HN 0.427 nan 8.190 nan 0.000 0.426 155 V N 7.031 126.939 119.914 -0.010 0.000 2.350 155 V HA 0.642 4.762 4.120 0.000 0.000 0.285 155 V C -0.584 175.480 176.094 -0.050 0.000 1.014 155 V CA -0.317 61.969 62.300 -0.023 0.000 0.831 155 V CB 1.402 33.221 31.823 -0.006 0.000 1.000 155 V HN 0.664 nan 8.190 nan 0.000 0.433 156 L N 3.439 124.631 121.223 -0.052 0.000 2.466 156 L HA 0.581 4.921 4.340 0.000 0.000 0.258 156 L C 0.235 177.103 176.870 -0.004 0.000 0.973 156 L CA -0.543 54.284 54.840 -0.021 0.000 0.826 156 L CB 1.792 43.836 42.059 -0.025 0.000 1.372 156 L HN 0.573 nan 8.230 nan 0.000 0.409 157 N N 1.965 120.673 118.700 0.013 0.000 2.725 157 N HA -0.224 4.516 4.740 0.000 0.000 0.251 157 N C -0.276 175.202 175.510 -0.054 0.000 1.031 157 N CA 1.156 54.206 53.050 -0.000 0.000 0.720 157 N CB -0.830 37.675 38.487 0.030 0.000 0.930 157 N HN 0.802 nan 8.380 nan 0.000 0.543 158 D N -2.881 117.491 120.400 -0.047 0.000 3.077 158 D HA -0.234 4.406 4.640 0.000 0.000 0.217 158 D C -0.343 175.870 176.300 -0.144 0.000 1.162 158 D CA 1.102 55.063 54.000 -0.065 0.000 0.943 158 D CB -0.503 40.268 40.800 -0.048 0.000 1.122 158 D HN 0.521 nan 8.370 nan 0.000 0.413 159 R N 0.040 120.414 120.500 -0.209 0.000 2.732 159 R HA 0.700 5.040 4.340 0.000 0.000 0.278 159 R C 0.506 176.701 176.300 -0.175 0.000 0.976 159 R CA -0.731 55.139 56.100 -0.382 0.000 0.963 159 R CB 1.109 30.898 30.300 -0.851 0.000 1.150 159 R HN 0.068 nan 8.270 nan 0.000 0.478 160 I N 1.252 121.765 120.570 -0.094 0.000 2.464 160 I HA 0.319 4.489 4.170 0.000 0.000 0.277 160 I C 0.558 176.806 176.117 0.219 0.000 1.040 160 I CA -0.569 60.765 61.300 0.056 0.000 1.153 160 I CB 1.806 39.824 38.000 0.030 0.000 1.274 160 I HN 0.538 nan 8.210 nan 0.000 0.469 161 G N 2.912 111.865 108.800 0.256 0.000 2.412 161 G HA2 0.404 4.364 3.960 0.000 0.000 0.318 161 G HA3 0.404 4.364 3.960 0.000 0.000 0.318 161 G C -0.534 174.483 174.900 0.196 0.000 1.146 161 G CA -0.360 44.933 45.100 0.321 0.000 0.882 161 G HN 0.437 nan 8.290 nan 0.000 0.501 162 S N -0.077 115.737 115.700 0.189 0.000 2.545 162 S HA 0.407 4.877 4.470 0.000 0.000 0.275 162 S C 1.617 176.231 174.600 0.024 0.000 1.299 162 S CA 0.128 58.377 58.200 0.082 0.000 1.048 162 S CB 1.024 64.259 63.200 0.058 0.000 0.938 162 S HN 1.063 nan 8.310 nan 0.000 0.496 163 A N 4.452 127.266 122.820 -0.010 0.000 2.125 163 A HA -0.051 4.269 4.320 0.000 0.000 0.219 163 A C 2.016 179.587 177.584 -0.022 0.000 1.156 163 A CA 1.520 53.555 52.037 -0.004 0.000 0.671 163 A CB -0.440 18.568 19.000 0.014 0.000 0.794 163 A HN 0.820 nan 8.150 nan 0.000 0.459 164 R N -1.555 118.840 120.500 -0.174 0.000 2.161 164 R HA 0.123 4.463 4.340 0.000 0.000 0.213 164 R C 0.760 176.741 176.300 -0.531 0.000 1.055 164 R CA 1.484 57.314 56.100 -0.450 0.000 0.996 164 R CB -0.398 29.499 30.300 -0.672 0.000 0.901 164 R HN 0.441 nan 8.270 nan 0.000 0.456 165 F N -1.281 118.646 119.950 -0.038 0.000 2.667 165 F HA 0.371 4.898 4.527 0.000 0.000 0.288 165 F C 0.558 176.342 175.800 -0.026 0.000 1.086 165 F CA -1.067 56.905 58.000 -0.046 0.000 1.297 165 F CB -0.333 38.647 39.000 -0.033 0.000 1.059 165 F HN -0.172 nan 8.300 nan 0.000 0.624 166 I N 1.577 122.258 120.570 0.185 0.000 2.618 166 I HA 0.261 4.431 4.170 0.000 0.000 0.284 166 I C 0.384 176.618 176.117 0.196 0.000 1.146 166 I CA 0.114 61.529 61.300 0.191 0.000 1.425 166 I CB 0.140 38.275 38.000 0.225 0.000 1.383 166 I HN 0.201 nan 8.210 nan 0.000 0.562 167 S N 5.813 121.643 115.700 0.216 0.000 2.570 167 S HA 0.445 4.915 4.470 0.000 0.000 0.270 167 S C -0.724 173.845 174.600 -0.051 0.000 1.149 167 S CA -1.189 57.102 58.200 0.152 0.000 0.837 167 S CB 1.068 64.293 63.200 0.041 0.000 1.124 167 S HN 0.609 nan 8.310 nan 0.000 0.465 168 K N 1.438 121.639 120.400 -0.332 0.000 2.315 168 K HA 0.224 4.544 4.320 0.000 0.000 0.291 168 K C 1.087 177.484 176.600 -0.338 0.000 1.074 168 K CA 0.406 56.229 56.287 -0.774 0.000 0.936 168 K CB 0.024 32.089 32.500 -0.725 0.000 1.049 168 K HN 0.820 nan 8.250 nan 0.000 0.471 169 T N 0.493 114.886 114.554 -0.268 0.000 3.060 169 T HA 0.055 4.405 4.350 0.000 0.000 0.249 169 T C 0.422 175.052 174.700 -0.116 0.000 1.079 169 T CA -0.229 61.789 62.100 -0.137 0.000 1.013 169 T CB 0.038 68.857 68.868 -0.080 0.000 0.975 169 T HN 0.412 nan 8.240 nan 0.000 0.518 170 N N -0.138 118.472 118.700 -0.151 0.000 2.260 170 N HA 0.553 5.293 4.740 0.000 0.000 0.293 170 N C 0.814 176.258 175.510 -0.110 0.000 1.058 170 N CA 0.041 53.031 53.050 -0.101 0.000 0.824 170 N CB 2.145 40.592 38.487 -0.068 0.000 1.551 170 N HN 0.057 nan 8.380 nan 0.000 0.475 171 A N 1.846 124.622 122.820 -0.075 0.000 1.972 171 A HA -0.007 4.313 4.320 0.000 0.000 0.219 171 A C 1.048 178.606 177.584 -0.043 0.000 1.169 171 A CA 1.629 53.629 52.037 -0.061 0.000 0.635 171 A CB 0.019 18.991 19.000 -0.047 0.000 0.810 171 A HN 0.597 nan 8.150 nan 0.000 0.446 172 S N -1.536 114.144 115.700 -0.033 0.000 2.911 172 S HA 0.127 4.597 4.470 0.000 0.000 0.261 172 S C 0.329 174.928 174.600 -0.001 0.000 1.021 172 S CA 0.177 58.369 58.200 -0.013 0.000 1.222 172 S CB 0.341 63.535 63.200 -0.009 0.000 1.171 172 S HN 0.746 nan 8.310 nan 0.000 0.669 173 T N -0.207 114.343 114.554 -0.006 0.000 2.934 173 T HA 0.612 4.962 4.350 0.000 0.000 0.283 173 T C 1.226 175.947 174.700 0.035 0.000 1.005 173 T CA -0.765 61.341 62.100 0.011 0.000 1.041 173 T CB 0.826 69.698 68.868 0.005 0.000 1.042 173 T HN 0.016 nan 8.240 nan 0.000 0.505 174 L N 0.672 121.923 121.223 0.047 0.000 2.141 174 L HA 0.007 4.347 4.340 0.000 0.000 0.209 174 L C 2.046 178.976 176.870 0.099 0.000 1.094 174 L CA 1.291 56.174 54.840 0.072 0.000 0.763 174 L CB -0.376 41.714 42.059 0.052 0.000 0.908 174 L HN 0.820 nan 8.230 nan 0.000 0.437 175 D N -2.034 118.414 120.400 0.079 0.000 2.336 175 D HA -0.097 4.543 4.640 0.000 0.000 0.228 175 D C 1.682 178.049 176.300 0.112 0.000 1.120 175 D CA 0.375 54.437 54.000 0.102 0.000 0.839 175 D CB -0.061 40.785 40.800 0.077 0.000 0.932 175 D HN 0.022 nan 8.370 nan 0.000 0.509 176 T N -0.179 114.416 114.554 0.067 0.000 2.699 176 T HA -0.178 4.172 4.350 0.000 0.000 0.268 176 T C 0.337 174.967 174.700 -0.117 0.000 1.036 176 T CA 0.742 62.802 62.100 -0.066 0.000 1.147 176 T CB -0.567 68.186 68.868 -0.191 0.000 0.862 176 T HN 0.114 nan 8.240 nan 0.000 0.446 177 F N 2.820 122.828 119.950 0.098 0.000 2.487 177 F HA 0.389 4.916 4.527 0.000 0.000 0.364 177 F C 0.791 176.711 175.800 0.201 0.000 1.126 177 F CA -0.036 58.040 58.000 0.127 0.000 1.135 177 F CB 0.311 39.389 39.000 0.130 0.000 1.127 177 F HN 0.033 nan 8.300 nan 0.000 0.559 178 K N 1.901 122.421 120.400 0.200 0.000 2.439 178 K HA 0.918 5.238 4.320 0.000 0.000 0.260 178 K C -1.153 175.419 176.600 -0.047 0.000 1.032 178 K CA -1.458 54.870 56.287 0.069 0.000 0.882 178 K CB 2.315 34.832 32.500 0.028 0.000 1.420 178 K HN 0.346 nan 8.250 nan 0.000 0.455 179 A N 1.764 124.458 122.820 -0.211 0.000 3.005 179 A HA 0.285 4.606 4.320 0.000 0.000 0.308 179 A C -2.251 175.207 177.584 -0.210 0.000 1.173 179 A CA -1.046 50.893 52.037 -0.164 0.000 0.796 179 A CB 0.335 19.252 19.000 -0.138 0.000 1.325 179 A HN 0.424 nan 8.150 nan 0.000 0.467 180 P HA -0.218 nan 4.420 nan 0.000 0.216 180 P C 0.827 178.047 177.300 -0.133 0.000 1.154 180 P CA 1.547 64.576 63.100 -0.119 0.000 0.865 180 P CB 0.398 32.052 31.700 -0.077 0.000 0.789 181 E N -0.672 119.438 120.200 -0.150 0.000 2.385 181 E HA -0.045 4.305 4.350 0.000 0.000 0.194 181 E C 1.287 177.736 176.600 -0.251 0.000 1.013 181 E CA 0.705 57.004 56.400 -0.168 0.000 0.866 181 E CB 0.087 29.700 29.700 -0.145 0.000 0.832 181 E HN 0.420 nan 8.360 nan 0.000 0.500 182 E N -0.543 119.458 120.200 -0.332 0.000 2.514 182 E HA 0.251 4.601 4.350 0.000 0.000 0.215 182 E C 0.866 177.306 176.600 -0.267 0.000 0.946 182 E CA 0.457 56.589 56.400 -0.446 0.000 1.038 182 E CB 0.859 29.957 29.700 -1.004 0.000 1.069 182 E HN 0.183 nan 8.360 nan 0.000 0.503 183 G N 0.476 109.116 108.800 -0.267 0.000 2.575 183 G HA2 -0.308 3.652 3.960 0.000 0.000 0.267 183 G HA3 -0.308 3.652 3.960 0.000 0.000 0.267 183 G C -0.737 173.958 174.900 -0.341 0.000 1.264 183 G CA -0.024 44.898 45.100 -0.296 0.000 0.935 183 G HN 0.136 nan 8.290 nan 0.000 0.568 184 Y N -0.741 119.597 120.300 0.063 0.000 2.487 184 Y HA 0.639 5.189 4.550 0.000 0.000 0.337 184 Y C 1.567 177.537 175.900 0.117 0.000 1.076 184 Y CA -0.832 57.325 58.100 0.095 0.000 1.115 184 Y CB 1.514 40.020 38.460 0.075 0.000 1.235 184 Y HN 0.374 nan 8.280 nan 0.000 0.468 185 L N 1.081 122.501 121.223 0.328 0.000 2.179 185 L HA 0.212 4.552 4.340 0.000 0.000 0.208 185 L C 0.947 178.018 176.870 0.336 0.000 1.096 185 L CA 0.984 56.007 54.840 0.306 0.000 0.779 185 L CB -0.218 42.030 42.059 0.314 0.000 0.922 185 L HN 0.828 nan 8.230 nan 0.000 0.443 186 G N -0.895 108.037 108.800 0.219 0.000 2.559 186 G HA2 0.503 4.463 3.960 0.000 0.000 0.291 186 G HA3 0.503 4.463 3.960 0.000 0.000 0.291 186 G C -1.763 173.106 174.900 -0.051 0.000 1.424 186 G CA -0.099 45.011 45.100 0.017 0.000 0.786 186 G HN -0.163 nan 8.290 nan 0.000 0.485 187 V N -2.165 117.706 119.914 -0.072 0.000 2.925 187 V HA 0.797 4.917 4.120 0.000 0.000 0.311 187 V C -0.529 175.561 176.094 -0.007 0.000 1.104 187 V CA -1.155 61.101 62.300 -0.073 0.000 0.954 187 V CB 1.870 33.652 31.823 -0.069 0.000 1.022 187 V HN 0.760 nan 8.190 nan 0.000 0.427 188 I N 4.978 125.536 120.570 -0.020 0.000 2.347 188 I HA 0.479 4.649 4.170 0.000 0.000 0.283 188 I C -0.935 175.226 176.117 0.075 0.000 1.058 188 I CA -0.225 61.096 61.300 0.035 0.000 1.202 188 I CB 1.002 39.004 38.000 0.004 0.000 1.386 188 I HN 0.398 nan 8.210 nan 0.000 0.475 189 I N 4.768 125.442 120.570 0.172 0.000 2.418 189 I HA 0.345 4.515 4.170 0.000 0.000 0.287 189 I C 0.950 177.173 176.117 0.177 0.000 1.008 189 I CA -0.533 60.837 61.300 0.117 0.000 1.104 189 I CB 1.202 39.197 38.000 -0.008 0.000 1.264 189 I HN 0.808 nan 8.210 nan 0.000 0.438 190 G N 5.216 114.074 108.800 0.096 0.000 2.314 190 G HA2 -0.273 3.687 3.960 0.000 0.000 0.292 190 G HA3 -0.273 3.687 3.960 0.000 0.000 0.292 190 G C 0.501 175.457 174.900 0.094 0.000 1.059 190 G CA 0.693 45.844 45.100 0.085 0.000 0.982 190 G HN 0.904 nan 8.290 nan 0.000 0.505 191 D N -1.765 118.696 120.400 0.102 0.000 2.837 191 D HA -0.165 4.475 4.640 0.000 0.000 0.230 191 D C 0.458 176.800 176.300 0.070 0.000 1.152 191 D CA 2.172 56.247 54.000 0.125 0.000 0.736 191 D CB -0.798 40.070 40.800 0.113 0.000 1.084 191 D HN 0.917 nan 8.370 nan 0.000 0.429 192 K N -0.168 120.263 120.400 0.051 0.000 2.464 192 K HA 0.554 4.874 4.320 0.000 0.000 0.253 192 K C -0.181 176.317 176.600 -0.169 0.000 0.933 192 K CA -0.911 55.319 56.287 -0.095 0.000 0.801 192 K CB 1.751 34.147 32.500 -0.175 0.000 1.271 192 K HN 0.003 nan 8.250 nan 0.000 0.430 193 I N 2.638 123.029 120.570 -0.297 0.000 2.353 193 I HA 0.233 4.403 4.170 0.000 0.000 0.293 193 I C -0.913 174.927 176.117 -0.462 0.000 0.992 193 I CA -0.606 60.514 61.300 -0.300 0.000 1.268 193 I CB 0.520 38.363 38.000 -0.262 0.000 1.387 193 I HN 0.473 nan 8.210 nan 0.000 0.478 194 Y N 5.786 125.960 120.300 -0.210 0.000 2.686 194 Y HA 0.361 4.911 4.550 0.000 0.000 0.331 194 Y C -0.534 175.279 175.900 -0.145 0.000 0.996 194 Y CA -0.653 57.377 58.100 -0.117 0.000 1.293 194 Y CB 0.462 38.885 38.460 -0.060 0.000 1.092 194 Y HN 0.376 nan 8.280 nan 0.000 0.524 195 Y N 2.497 122.868 120.300 0.119 0.000 2.359 195 Y HA 0.084 4.634 4.550 0.000 0.000 0.330 195 Y C 1.248 177.213 175.900 0.108 0.000 1.143 195 Y CA 0.449 58.608 58.100 0.099 0.000 1.318 195 Y CB 1.002 39.498 38.460 0.060 0.000 1.234 195 Y HN 0.610 nan 8.280 nan 0.000 0.522 196 Q N 0.941 120.910 119.800 0.282 0.000 2.471 196 Q HA 0.123 4.463 4.340 0.000 0.000 0.259 196 Q C 0.019 176.115 176.000 0.159 0.000 0.850 196 Q CA 0.467 56.382 55.803 0.188 0.000 0.981 196 Q CB 1.069 29.896 28.738 0.149 0.000 1.180 196 Q HN 0.746 nan 8.270 nan 0.000 0.571 197 T N -0.976 113.687 114.554 0.180 0.000 2.901 197 T HA 0.696 5.046 4.350 0.000 0.000 0.293 197 T C -0.793 173.986 174.700 0.132 0.000 1.084 197 T CA -0.937 61.245 62.100 0.137 0.000 1.008 197 T CB 2.632 71.572 68.868 0.119 0.000 1.170 197 T HN -0.057 nan 8.240 nan 0.000 0.509 198 R N 0.357 120.917 120.500 0.101 0.000 2.686 198 R HA 0.548 4.888 4.340 0.000 0.000 0.286 198 R C -1.049 175.320 176.300 0.114 0.000 0.969 198 R CA -1.087 55.060 56.100 0.077 0.000 0.898 198 R CB 1.953 32.282 30.300 0.049 0.000 1.183 198 R HN 0.600 nan 8.270 nan 0.000 0.456 199 L N 2.358 123.636 121.223 0.092 0.000 2.513 199 L HA 0.025 4.365 4.340 0.000 0.000 0.272 199 L C 0.065 177.031 176.870 0.159 0.000 1.187 199 L CA 0.724 55.641 54.840 0.129 0.000 0.895 199 L CB 0.240 42.269 42.059 -0.051 0.000 1.147 199 L HN 0.529 nan 8.230 nan 0.000 0.483 200 D N 4.603 125.118 120.400 0.192 0.000 3.179 200 D HA 0.227 4.867 4.640 0.000 0.000 0.267 200 D C -0.593 175.789 176.300 0.137 0.000 1.348 200 D CA 0.020 54.108 54.000 0.148 0.000 0.897 200 D CB -0.017 40.859 40.800 0.127 0.000 1.062 200 D HN 0.351 nan 8.370 nan 0.000 0.494 201 K N -0.660 119.822 120.400 0.137 0.000 2.466 201 K HA 0.399 4.719 4.320 0.000 0.000 0.260 201 K C -0.799 175.820 176.600 0.031 0.000 1.011 201 K CA -1.011 55.320 56.287 0.074 0.000 0.871 201 K CB 1.705 34.248 32.500 0.072 0.000 1.404 201 K HN -0.206 nan 8.250 nan 0.000 0.450 202 V N 2.732 122.543 119.914 -0.172 0.000 2.508 202 V HA 0.185 4.305 4.120 0.000 0.000 0.281 202 V C -0.199 175.810 176.094 -0.142 0.000 1.041 202 V CA -0.042 62.057 62.300 -0.334 0.000 1.016 202 V CB -0.210 31.163 31.823 -0.750 0.000 0.984 202 V HN 0.879 nan 8.190 nan 0.000 0.478 203 H N 0.931 119.958 119.070 -0.073 0.000 3.008 203 H HA 0.685 5.241 4.556 0.000 0.000 0.354 203 H C 0.580 175.915 175.328 0.012 0.000 1.252 203 H CA -0.143 55.907 56.048 0.003 0.000 1.117 203 H CB 1.122 30.878 29.762 -0.009 0.000 1.857 203 H HN 0.694 nan 8.280 nan 0.000 0.547 204 T N -1.667 112.991 114.554 0.173 0.000 13.579 204 T HA -0.423 3.927 4.350 0.000 0.000 0.417 204 T C 1.839 176.553 174.700 0.023 0.000 1.443 204 T CA 3.751 65.913 62.100 0.103 0.000 2.337 204 T CB -2.566 66.403 68.868 0.168 0.000 2.774 204 T HN 1.389 nan 8.240 nan 0.000 0.496 205 T N 0.522 115.068 114.554 -0.013 0.000 2.881 205 T HA -0.047 4.303 4.350 0.000 0.000 0.270 205 T C 1.913 176.579 174.700 -0.057 0.000 1.068 205 T CA 1.605 63.684 62.100 -0.034 0.000 1.131 205 T CB -0.475 68.371 68.868 -0.037 0.000 0.871 205 T HN 0.818 nan 8.240 nan 0.000 0.479 206 R N 1.032 121.472 120.500 -0.101 0.000 2.334 206 R HA 0.335 4.675 4.340 0.000 0.000 0.216 206 R C 1.017 177.288 176.300 -0.048 0.000 0.905 206 R CA -0.091 55.949 56.100 -0.100 0.000 1.064 206 R CB 0.201 30.402 30.300 -0.165 0.000 1.046 206 R HN 0.304 nan 8.270 nan 0.000 0.508 207 S N 0.758 116.471 115.700 0.021 0.000 2.564 207 S HA 0.078 4.548 4.470 0.000 0.000 0.278 207 S C 1.314 175.908 174.600 -0.010 0.000 1.333 207 S CA -0.664 57.636 58.200 0.166 0.000 1.048 207 S CB 1.332 64.689 63.200 0.262 0.000 0.900 207 S HN 0.162 nan 8.310 nan 0.000 0.505 208 V N 2.758 122.558 119.914 -0.190 0.000 3.649 208 V HA 0.429 4.549 4.120 0.000 0.000 0.275 208 V C -0.098 175.690 176.094 -0.510 0.000 1.281 208 V CA -0.014 62.070 62.300 -0.360 0.000 1.143 208 V CB -1.253 30.342 31.823 -0.381 0.000 0.892 208 V HN 0.630 nan 8.190 nan 0.000 0.441 209 F N 1.970 121.794 119.950 -0.210 0.000 2.420 209 F HA 0.690 5.217 4.527 0.000 0.000 0.352 209 F C 0.205 175.893 175.800 -0.187 0.000 1.108 209 F CA -0.761 57.078 58.000 -0.268 0.000 1.162 209 F CB 0.860 39.606 39.000 -0.422 0.000 1.118 209 F HN 0.032 nan 8.300 nan 0.000 0.510 210 D N 2.425 122.831 120.400 0.010 0.000 2.686 210 D HA 0.297 4.937 4.640 0.000 0.000 0.249 210 D C -0.194 176.106 176.300 -0.001 0.000 1.260 210 D CA -0.427 53.569 54.000 -0.008 0.000 0.910 210 D CB 1.833 42.623 40.800 -0.016 0.000 1.323 210 D HN 0.306 nan 8.370 nan 0.000 0.561 211 V N 1.561 121.476 119.914 0.001 0.000 3.177 211 V HA 0.225 4.345 4.120 0.000 0.000 0.342 211 V C 1.442 177.562 176.094 0.042 0.000 1.379 211 V CA 0.036 62.352 62.300 0.026 0.000 1.191 211 V CB -0.143 31.711 31.823 0.051 0.000 1.167 211 V HN 0.443 nan 8.190 nan 0.000 0.471 212 T N 1.823 116.394 114.554 0.029 0.000 2.699 212 T HA -0.140 4.210 4.350 0.000 0.000 0.268 212 T C 1.360 176.076 174.700 0.027 0.000 1.036 212 T CA 2.366 64.483 62.100 0.029 0.000 1.147 212 T CB -0.325 68.554 68.868 0.018 0.000 0.862 212 T HN 0.596 nan 8.240 nan 0.000 0.446 213 N N 1.013 119.727 118.700 0.023 0.000 2.279 213 N HA 0.201 4.941 4.740 0.000 0.000 0.226 213 N C -0.767 174.758 175.510 0.025 0.000 1.126 213 N CA -0.005 53.058 53.050 0.021 0.000 0.846 213 N CB 0.617 39.113 38.487 0.015 0.000 1.050 213 N HN 0.212 nan 8.380 nan 0.000 0.502 214 V N 1.193 121.127 119.914 0.034 0.000 2.407 214 V HA 0.167 4.287 4.120 0.000 0.000 0.278 214 V C 0.689 176.808 176.094 0.042 0.000 1.037 214 V CA -0.373 61.951 62.300 0.039 0.000 0.900 214 V CB 1.931 33.782 31.823 0.048 0.000 0.983 214 V HN 0.046 nan 8.190 nan 0.000 0.459 215 D N 2.734 123.155 120.400 0.035 0.000 2.323 215 D HA 0.118 4.758 4.640 0.000 0.000 0.218 215 D C 0.686 177.006 176.300 0.033 0.000 0.973 215 D CA 0.771 54.789 54.000 0.031 0.000 0.890 215 D CB 0.728 41.542 40.800 0.024 0.000 1.011 215 D HN 0.467 nan 8.370 nan 0.000 0.499 216 K N 0.517 120.939 120.400 0.036 0.000 2.535 216 K HA 0.371 4.691 4.320 0.000 0.000 0.251 216 K C -1.268 175.359 176.600 0.045 0.000 0.942 216 K CA -0.480 55.829 56.287 0.037 0.000 0.798 216 K CB 1.753 34.271 32.500 0.030 0.000 1.267 216 K HN -0.157 nan 8.250 nan 0.000 0.434 217 L N 4.631 125.887 121.223 0.054 0.000 2.399 217 L HA 0.476 4.816 4.340 0.000 0.000 0.266 217 L C -1.749 175.150 176.870 0.050 0.000 1.114 217 L CA -2.020 52.856 54.840 0.060 0.000 0.804 217 L CB 0.769 42.884 42.059 0.092 0.000 1.146 217 L HN 0.581 nan 8.230 nan 0.000 0.451 218 P HA 0.097 nan 4.420 nan 0.000 0.268 218 P C -0.851 176.479 177.300 0.049 0.000 1.205 218 P CA -0.396 62.732 63.100 0.046 0.000 0.771 218 P CB 0.794 32.521 31.700 0.046 0.000 0.858 219 A N 3.011 125.861 122.820 0.050 0.000 2.450 219 A HA 0.427 4.747 4.320 0.000 0.000 0.255 219 A C -0.129 177.487 177.584 0.054 0.000 1.096 219 A CA -0.186 51.880 52.037 0.049 0.000 0.778 219 A CB 0.019 19.048 19.000 0.049 0.000 1.031 219 A HN 0.383 nan 8.150 nan 0.000 0.494 220 V N 4.162 124.107 119.914 0.053 0.000 2.525 220 V HA 0.298 4.418 4.120 0.000 0.000 0.299 220 V C -0.911 175.214 176.094 0.051 0.000 1.034 220 V CA -0.851 61.484 62.300 0.060 0.000 0.863 220 V CB 1.778 33.643 31.823 0.070 0.000 0.999 220 V HN 0.946 nan 8.190 nan 0.000 0.423 221 D N 3.419 123.848 120.400 0.048 0.000 2.332 221 D HA 0.651 5.291 4.640 0.000 0.000 0.252 221 D C -0.397 175.928 176.300 0.042 0.000 1.050 221 D CA -0.179 53.840 54.000 0.031 0.000 0.970 221 D CB 2.163 42.968 40.800 0.008 0.000 1.141 221 D HN 0.352 nan 8.370 nan 0.000 0.485 222 I N 1.377 121.967 120.570 0.034 0.000 2.447 222 I HA 0.339 4.509 4.170 0.000 0.000 0.287 222 I C -0.516 175.630 176.117 0.048 0.000 1.023 222 I CA -0.549 60.785 61.300 0.056 0.000 1.083 222 I CB 1.503 39.543 38.000 0.065 0.000 1.245 222 I HN 0.049 nan 8.210 nan 0.000 0.434 223 I N 6.206 126.814 120.570 0.062 0.000 2.382 223 I HA 0.264 4.434 4.170 0.000 0.000 0.286 223 I C -0.591 175.651 176.117 0.208 0.000 1.002 223 I CA -0.782 60.550 61.300 0.052 0.000 1.135 223 I CB 1.411 39.267 38.000 -0.242 0.000 1.288 223 I HN 0.435 nan 8.210 nan 0.000 0.448 224 Y N 4.753 125.112 120.300 0.099 0.000 2.397 224 Y HA 0.439 4.989 4.550 0.000 0.000 0.335 224 Y C 0.804 176.855 175.900 0.251 0.000 1.213 224 Y CA 0.005 58.179 58.100 0.124 0.000 1.391 224 Y CB 1.254 39.792 38.460 0.130 0.000 1.293 224 Y HN 0.546 nan 8.280 nan 0.000 0.557 225 G N 4.869 113.515 108.800 -0.257 0.000 2.372 225 G HA2 0.511 4.472 3.960 0.000 0.000 0.323 225 G HA3 0.511 4.472 3.960 0.000 0.000 0.323 225 G C -2.019 172.895 174.900 0.024 0.000 1.152 225 G CA -0.410 44.634 45.100 -0.093 0.000 0.906 225 G HN 0.747 nan 8.290 nan 0.000 0.460 226 Y N -1.362 118.945 120.300 0.012 0.000 2.750 226 Y HA 0.524 5.074 4.550 0.000 0.000 0.335 226 Y C -0.235 175.696 175.900 0.053 0.000 1.252 226 Y CA -1.609 56.513 58.100 0.037 0.000 1.064 226 Y CB 0.720 39.257 38.460 0.128 0.000 1.321 226 Y HN 0.455 nan 8.280 nan 0.000 0.451 227 Q N 1.734 121.645 119.800 0.185 0.000 2.300 227 Q HA 0.099 4.439 4.340 0.000 0.000 0.280 227 Q C -0.677 175.363 176.000 0.066 0.000 1.033 227 Q CA 1.184 57.040 55.803 0.088 0.000 0.903 227 Q CB 0.102 28.905 28.738 0.108 0.000 1.195 227 Q HN 0.754 nan 8.270 nan 0.000 0.386 228 D N 0.997 121.383 120.400 -0.023 0.000 3.041 228 D HA -0.139 4.501 4.640 0.000 0.000 0.220 228 D C -0.708 175.498 176.300 -0.155 0.000 1.157 228 D CA 1.174 55.156 54.000 -0.030 0.000 0.876 228 D CB -0.933 39.905 40.800 0.064 0.000 1.107 228 D HN 0.755 nan 8.370 nan 0.000 0.422 229 D N 0.643 120.782 120.400 -0.435 0.000 2.487 229 D HA 0.139 4.779 4.640 0.000 0.000 0.243 229 D C -2.104 173.992 176.300 -0.340 0.000 1.154 229 D CA -0.814 52.740 54.000 -0.743 0.000 0.876 229 D CB 0.419 40.692 40.800 -0.879 0.000 1.161 229 D HN 0.106 nan 8.370 nan 0.000 0.478 230 P HA 0.059 nan 4.420 nan 0.000 0.272 230 P C 0.285 177.388 177.300 -0.329 0.000 1.223 230 P CA -0.247 62.572 63.100 -0.467 0.000 0.784 230 P CB 1.320 32.359 31.700 -1.102 0.000 0.923 231 E N 1.832 121.899 120.200 -0.222 0.000 2.190 231 E HA -0.133 4.217 4.350 0.000 0.000 0.191 231 E C 1.402 178.063 176.600 0.102 0.000 0.978 231 E CA 0.420 56.828 56.400 0.014 0.000 0.839 231 E CB -0.332 29.369 29.700 0.002 0.000 0.787 231 E HN 0.513 nan 8.360 nan 0.000 0.473 232 Y N -0.583 119.795 120.300 0.130 0.000 2.556 232 Y HA -0.109 4.441 4.550 0.000 0.000 0.290 232 Y C 1.849 177.806 175.900 0.096 0.000 1.149 232 Y CA 0.447 58.610 58.100 0.104 0.000 1.329 232 Y CB -0.506 37.997 38.460 0.072 0.000 0.975 232 Y HN 0.021 nan 8.280 nan 0.000 0.561 233 M N -0.481 119.121 119.600 0.004 0.000 2.175 233 M HA -0.135 4.345 4.480 0.000 0.000 0.264 233 M C 1.541 177.792 176.300 -0.081 0.000 1.063 233 M CA 1.419 56.692 55.300 -0.045 0.000 1.119 233 M CB -1.255 31.206 32.600 -0.231 0.000 1.377 233 M HN 0.435 nan 8.290 nan 0.000 0.415 234 Y N 0.896 121.213 120.300 0.028 0.000 2.314 234 Y HA -0.177 4.373 4.550 0.000 0.000 0.293 234 Y C 2.207 178.144 175.900 0.060 0.000 1.129 234 Y CA 0.923 59.042 58.100 0.032 0.000 1.201 234 Y CB -0.678 37.776 38.460 -0.010 0.000 0.999 234 Y HN 0.280 nan 8.280 nan 0.000 0.541 235 D N -0.012 120.524 120.400 0.226 0.000 2.117 235 D HA -0.173 4.467 4.640 0.000 0.000 0.197 235 D C 2.272 178.668 176.300 0.160 0.000 0.987 235 D CA 1.437 55.541 54.000 0.172 0.000 0.829 235 D CB -0.531 40.373 40.800 0.173 0.000 0.961 235 D HN 0.339 nan 8.370 nan 0.000 0.460 236 A N 0.516 123.442 122.820 0.176 0.000 1.902 236 A HA -0.140 4.180 4.320 0.000 0.000 0.217 236 A C 2.431 180.156 177.584 0.236 0.000 1.181 236 A CA 1.743 53.906 52.037 0.211 0.000 0.623 236 A CB -0.504 18.595 19.000 0.166 0.000 0.818 236 A HN 0.157 nan 8.150 nan 0.000 0.443 237 S N -0.154 115.628 115.700 0.137 0.000 2.368 237 S HA -0.085 4.385 4.470 0.000 0.000 0.224 237 S C 1.795 176.478 174.600 0.139 0.000 1.029 237 S CA 1.404 59.674 58.200 0.117 0.000 0.988 237 S CB -0.463 62.774 63.200 0.062 0.000 0.838 237 S HN 0.552 nan 8.310 nan 0.000 0.462 238 I N 1.461 122.109 120.570 0.130 0.000 2.179 238 I HA -0.199 3.971 4.170 0.000 0.000 0.242 238 I C 2.539 178.703 176.117 0.078 0.000 1.088 238 I CA 1.197 62.556 61.300 0.100 0.000 1.357 238 I CB -0.299 37.756 38.000 0.090 0.000 1.051 238 I HN 0.236 nan 8.210 nan 0.000 0.409 239 K N 0.573 121.020 120.400 0.078 0.000 2.103 239 K HA -0.216 4.104 4.320 0.000 0.000 0.207 239 K C 1.588 178.114 176.600 -0.123 0.000 1.048 239 K CA 1.693 57.966 56.287 -0.024 0.000 0.930 239 K CB -0.093 32.378 32.500 -0.049 0.000 0.716 239 K HN 0.414 nan 8.250 nan 0.000 0.444 240 H N -1.210 117.881 119.070 0.035 0.000 2.526 240 H HA 0.205 4.761 4.556 0.000 0.000 0.274 240 H C 0.556 175.902 175.328 0.030 0.000 0.999 240 H CA 0.595 56.661 56.048 0.030 0.000 1.157 240 H CB 0.716 30.494 29.762 0.028 0.000 1.407 240 H HN 0.473 nan 8.280 nan 0.000 0.568 241 G N 1.310 110.171 108.800 0.101 0.000 2.295 241 G HA2 -0.280 3.680 3.960 0.000 0.000 0.287 241 G HA3 -0.280 3.680 3.960 0.000 0.000 0.287 241 G C 0.429 175.377 174.900 0.079 0.000 1.055 241 G CA 0.296 45.441 45.100 0.074 0.000 0.922 241 G HN 0.507 nan 8.290 nan 0.000 0.503 242 V N -3.109 116.859 119.914 0.090 0.000 2.924 242 V HA 0.616 4.736 4.120 0.000 0.000 0.305 242 V C 1.303 177.438 176.094 0.069 0.000 1.073 242 V CA 0.075 62.421 62.300 0.076 0.000 1.098 242 V CB 1.346 33.213 31.823 0.074 0.000 1.000 242 V HN 0.099 nan 8.190 nan 0.000 0.484 243 K N 2.265 122.703 120.400 0.064 0.000 2.352 243 K HA 0.346 4.666 4.320 0.000 0.000 0.194 243 K C 0.619 177.260 176.600 0.069 0.000 1.038 243 K CA 1.011 57.335 56.287 0.063 0.000 1.023 243 K CB 0.722 33.257 32.500 0.058 0.000 0.840 243 K HN 1.006 nan 8.250 nan 0.000 0.519 244 G N 0.491 109.335 108.800 0.074 0.000 2.690 244 G HA2 0.676 4.636 3.960 0.000 0.000 0.293 244 G HA3 0.676 4.636 3.960 0.000 0.000 0.293 244 G C -1.360 173.591 174.900 0.086 0.000 1.399 244 G CA -0.583 44.566 45.100 0.082 0.000 0.890 244 G HN -0.016 nan 8.290 nan 0.000 0.485 245 I N 0.663 121.290 120.570 0.096 0.000 2.569 245 I HA 0.334 4.504 4.170 0.000 0.000 0.290 245 I C -0.737 175.453 176.117 0.122 0.000 1.088 245 I CA -1.031 60.334 61.300 0.108 0.000 1.047 245 I CB 2.587 40.671 38.000 0.141 0.000 1.237 245 I HN 0.150 nan 8.210 nan 0.000 0.421 246 V N 6.113 126.100 119.914 0.122 0.000 2.347 246 V HA 0.209 4.329 4.120 0.000 0.000 0.280 246 V C -0.791 175.409 176.094 0.177 0.000 1.021 246 V CA -0.649 61.729 62.300 0.131 0.000 0.847 246 V CB 1.318 33.209 31.823 0.113 0.000 0.990 246 V HN 0.485 nan 8.190 nan 0.000 0.444 247 Y N 4.950 125.282 120.300 0.053 0.000 2.425 247 Y HA 0.584 5.134 4.550 0.000 0.000 0.347 247 Y C 0.567 176.479 175.900 0.020 0.000 0.976 247 Y CA -1.214 56.922 58.100 0.060 0.000 1.190 247 Y CB 0.908 39.416 38.460 0.081 0.000 1.136 247 Y HN 0.675 nan 8.280 nan 0.000 0.517 248 A N 6.259 128.884 122.820 -0.325 0.000 3.004 248 A HA 0.494 4.814 4.320 0.000 0.000 0.286 248 A C 0.802 177.861 177.584 -0.874 0.000 1.632 248 A CA 0.154 51.947 52.037 -0.408 0.000 1.339 248 A CB -1.176 17.750 19.000 -0.123 0.000 1.136 248 A HN 0.980 nan 8.150 nan 0.000 0.577 249 G N 0.935 109.078 108.800 -1.096 0.000 2.599 249 G HA2 0.464 4.424 3.960 0.000 0.000 0.264 249 G HA3 0.464 4.424 3.960 0.000 0.000 0.264 249 G C 0.185 174.799 174.900 -0.477 0.000 1.200 249 G CA -0.777 43.647 45.100 -1.126 0.000 0.896 249 G HN 0.611 nan 8.290 nan 0.000 0.536 250 M N 1.382 120.827 119.600 -0.259 0.000 2.219 250 M HA 0.338 4.818 4.480 0.000 0.000 0.353 250 M C 1.376 177.628 176.300 -0.080 0.000 1.304 250 M CA 1.256 56.476 55.300 -0.134 0.000 1.115 250 M CB 0.600 33.174 32.600 -0.043 0.000 1.664 250 M HN 1.076 nan 8.290 nan 0.000 0.459 251 G N 2.472 111.229 108.800 -0.071 0.000 2.622 251 G HA2 -0.300 3.660 3.960 0.000 0.000 0.307 251 G HA3 -0.300 3.660 3.960 0.000 0.000 0.307 251 G C 0.165 175.039 174.900 -0.044 0.000 1.226 251 G CA 0.075 45.150 45.100 -0.042 0.000 0.997 251 G HN 1.092 nan 8.290 nan 0.000 0.551 252 A N 0.881 123.689 122.820 -0.019 0.000 3.135 252 A HA 0.641 4.961 4.320 0.000 0.000 0.253 252 A C 1.926 179.512 177.584 0.003 0.000 1.638 252 A CA 1.380 53.411 52.037 -0.009 0.000 1.295 252 A CB -1.269 17.733 19.000 0.004 0.000 1.106 252 A HN 2.816 nan 8.150 nan 0.000 0.648 253 G N 0.299 109.087 108.800 -0.020 0.000 2.198 253 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 253 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 253 G C 0.364 175.367 174.900 0.171 0.000 1.025 253 G CA 0.422 45.542 45.100 0.034 0.000 0.769 253 G HN 0.811 nan 8.290 nan 0.000 0.507 254 S N -0.555 115.209 115.700 0.108 0.000 2.549 254 S HA 0.439 4.909 4.470 0.000 0.000 0.286 254 S C 0.772 175.491 174.600 0.200 0.000 1.314 254 S CA 0.113 58.378 58.200 0.109 0.000 1.062 254 S CB 1.738 64.966 63.200 0.047 0.000 0.865 254 S HN 1.537 nan 8.310 nan 0.000 0.498 255 V N 1.474 121.433 119.914 0.075 0.000 2.532 255 V HA 0.775 4.895 4.120 0.000 0.000 0.295 255 V C 0.371 176.432 176.094 -0.055 0.000 1.041 255 V CA -0.951 61.320 62.300 -0.048 0.000 0.926 255 V CB 1.282 32.964 31.823 -0.236 0.000 0.992 255 V HN 0.878 nan 8.190 nan 0.000 0.457 256 S N 3.394 119.051 115.700 -0.072 0.000 2.661 256 S HA 0.402 4.872 4.470 0.000 0.000 0.265 256 S C 0.737 175.272 174.600 -0.109 0.000 1.225 256 S CA -0.398 57.759 58.200 -0.072 0.000 0.986 256 S CB 0.806 63.964 63.200 -0.070 0.000 1.008 256 S HN 0.781 nan 8.310 nan 0.000 0.565 257 K N 0.109 120.456 120.400 -0.088 0.000 2.283 257 K HA 0.018 4.338 4.320 0.000 0.000 0.202 257 K C 2.257 178.787 176.600 -0.117 0.000 1.048 257 K CA 0.904 57.136 56.287 -0.092 0.000 0.948 257 K CB -0.133 32.329 32.500 -0.063 0.000 0.742 257 K HN 0.501 nan 8.250 nan 0.000 0.458 258 R N -0.383 120.043 120.500 -0.123 0.000 2.112 258 R HA 0.018 4.358 4.340 0.000 0.000 0.216 258 R C 2.428 178.595 176.300 -0.222 0.000 1.080 258 R CA 0.935 56.953 56.100 -0.136 0.000 0.996 258 R CB -0.136 30.099 30.300 -0.108 0.000 0.902 258 R HN 0.211 nan 8.270 nan 0.000 0.449 259 G N 0.865 109.513 108.800 -0.254 0.000 2.403 259 G HA2 -0.273 3.687 3.960 0.000 0.000 0.216 259 G HA3 -0.273 3.687 3.960 0.000 0.000 0.216 259 G C 1.019 175.580 174.900 -0.564 0.000 1.154 259 G CA 0.767 45.605 45.100 -0.438 0.000 0.784 259 G HN 0.224 nan 8.290 nan 0.000 0.538 260 D N 1.120 121.301 120.400 -0.366 0.000 2.117 260 D HA -0.001 4.639 4.640 0.000 0.000 0.197 260 D C 2.671 178.794 176.300 -0.294 0.000 0.987 260 D CA 1.417 55.237 54.000 -0.300 0.000 0.829 260 D CB -0.360 40.325 40.800 -0.191 0.000 0.961 260 D HN 0.214 nan 8.370 nan 0.000 0.460 261 A N -0.022 122.639 122.820 -0.265 0.000 1.898 261 A HA 0.089 4.409 4.320 0.000 0.000 0.216 261 A C 2.375 179.787 177.584 -0.286 0.000 1.181 261 A CA 1.893 53.801 52.037 -0.215 0.000 0.620 261 A CB -1.186 17.725 19.000 -0.148 0.000 0.819 261 A HN 0.356 nan 8.150 nan 0.000 0.442 262 G N 0.003 108.512 108.800 -0.485 0.000 2.402 262 G HA2 -0.163 3.797 3.960 0.000 0.000 0.216 262 G HA3 -0.163 3.797 3.960 0.000 0.000 0.216 262 G C 1.532 176.009 174.900 -0.705 0.000 1.162 262 G CA 1.086 45.769 45.100 -0.696 0.000 0.777 262 G HN 0.459 nan 8.290 nan 0.000 0.539 263 I N 0.130 120.219 120.570 -0.801 0.000 2.226 263 I HA -0.142 4.028 4.170 0.000 0.000 0.245 263 I C 3.039 179.030 176.117 -0.211 0.000 1.100 263 I CA 0.957 62.004 61.300 -0.422 0.000 1.374 263 I CB -0.179 37.586 38.000 -0.391 0.000 1.057 263 I HN 0.095 nan 8.210 nan 0.000 0.413 264 R N 0.590 120.966 120.500 -0.207 0.000 2.115 264 R HA -0.161 4.179 4.340 0.000 0.000 0.230 264 R C 2.297 178.546 176.300 -0.085 0.000 1.111 264 R CA 0.988 57.015 56.100 -0.123 0.000 0.976 264 R CB -0.245 29.986 30.300 -0.115 0.000 0.870 264 R HN 0.304 nan 8.270 nan 0.000 0.445 265 K N 0.756 121.099 120.400 -0.095 0.000 2.148 265 K HA -0.060 4.260 4.320 0.000 0.000 0.204 265 K C 1.962 178.555 176.600 -0.012 0.000 1.050 265 K CA 1.188 57.448 56.287 -0.045 0.000 0.942 265 K CB 0.021 32.498 32.500 -0.038 0.000 0.724 265 K HN 0.135 nan 8.250 nan 0.000 0.446 266 A N 1.237 124.051 122.820 -0.010 0.000 1.929 266 A HA -0.121 4.199 4.320 0.000 0.000 0.216 266 A C 1.752 179.351 177.584 0.024 0.000 1.176 266 A CA 1.289 53.349 52.037 0.040 0.000 0.628 266 A CB -0.312 18.745 19.000 0.095 0.000 0.816 266 A HN 0.413 nan 8.150 nan 0.000 0.444 267 E N 0.359 120.558 120.200 -0.003 0.000 2.150 267 E HA -0.136 4.214 4.350 0.000 0.000 0.193 267 E C 2.237 178.837 176.600 0.000 0.000 0.985 267 E CA 1.293 57.692 56.400 -0.002 0.000 0.814 267 E CB -0.158 29.530 29.700 -0.021 0.000 0.752 267 E HN 0.783 nan 8.360 nan 0.000 0.466 268 S N 0.614 116.311 115.700 -0.006 0.000 2.453 268 S HA -0.026 4.444 4.470 0.000 0.000 0.231 268 S C 1.611 176.215 174.600 0.007 0.000 1.005 268 S CA 0.629 58.827 58.200 -0.003 0.000 0.949 268 S CB 0.102 63.296 63.200 -0.009 0.000 0.774 268 S HN -0.009 nan 8.310 nan 0.000 0.510 269 K N 0.744 121.153 120.400 0.015 0.000 2.387 269 K HA 0.301 4.621 4.320 0.000 0.000 0.198 269 K C 1.327 177.943 176.600 0.026 0.000 1.022 269 K CA 0.565 56.865 56.287 0.022 0.000 1.128 269 K CB 0.090 32.608 32.500 0.029 0.000 0.853 269 K HN 0.587 nan 8.250 nan 0.000 0.523 270 G N 1.447 110.262 108.800 0.025 0.000 2.194 270 G HA2 -0.233 3.727 3.960 0.000 0.000 0.236 270 G HA3 -0.233 3.727 3.960 0.000 0.000 0.236 270 G C 0.219 175.142 174.900 0.038 0.000 0.987 270 G CA -0.275 44.843 45.100 0.030 0.000 0.635 270 G HN 0.269 nan 8.290 nan 0.000 0.520 271 I N 1.759 122.354 120.570 0.043 0.000 2.496 271 I HA 0.322 4.492 4.170 0.000 0.000 0.285 271 I C 0.815 176.962 176.117 0.050 0.000 1.080 271 I CA -0.649 60.683 61.300 0.054 0.000 1.404 271 I CB 1.424 39.464 38.000 0.067 0.000 1.403 271 I HN -0.121 nan 8.210 nan 0.000 0.539 272 V N 7.796 127.744 119.914 0.057 0.000 2.432 272 V HA 0.168 4.288 4.120 0.000 0.000 0.271 272 V C 0.266 176.391 176.094 0.052 0.000 1.046 272 V CA -0.396 61.935 62.300 0.052 0.000 0.945 272 V CB 1.242 33.107 31.823 0.069 0.000 0.992 272 V HN 0.395 nan 8.190 nan 0.000 0.471 273 V N 5.993 125.925 119.914 0.030 0.000 2.483 273 V HA 0.524 4.644 4.120 0.000 0.000 0.295 273 V C -0.142 175.941 176.094 -0.019 0.000 1.035 273 V CA -0.557 61.762 62.300 0.033 0.000 0.896 273 V CB 1.986 33.828 31.823 0.033 0.000 0.986 273 V HN 0.580 nan 8.190 nan 0.000 0.447 274 V N 5.164 125.066 119.914 -0.021 0.000 2.444 274 V HA 0.461 4.581 4.120 0.000 0.000 0.294 274 V C 0.028 176.107 176.094 -0.025 0.000 1.022 274 V CA -0.847 61.371 62.300 -0.138 0.000 0.850 274 V CB 1.884 33.518 31.823 -0.316 0.000 0.992 274 V HN 0.800 nan 8.190 nan 0.000 0.426 275 R N 2.659 123.146 120.500 -0.022 0.000 2.220 275 R HA 0.459 4.799 4.340 0.000 0.000 0.340 275 R C 0.297 176.607 176.300 0.016 0.000 1.076 275 R CA 0.041 56.200 56.100 0.098 0.000 0.920 275 R CB 1.193 31.570 30.300 0.127 0.000 1.062 275 R HN 0.740 nan 8.270 nan 0.000 0.469 276 S N 1.283 116.983 115.700 -0.000 0.000 2.561 276 S HA 0.482 4.952 4.470 0.000 0.000 0.282 276 S C -0.366 174.172 174.600 -0.102 0.000 1.123 276 S CA -0.501 57.679 58.200 -0.032 0.000 1.011 276 S CB 1.443 64.640 63.200 -0.004 0.000 1.244 276 S HN 0.449 nan 8.310 nan 0.000 0.503 277 S N -0.999 114.641 115.700 -0.099 0.000 2.541 277 S HA 0.430 4.900 4.470 0.000 0.000 0.280 277 S C 0.269 174.786 174.600 -0.138 0.000 1.112 277 S CA -0.763 57.355 58.200 -0.136 0.000 0.925 277 S CB 1.204 64.360 63.200 -0.073 0.000 1.067 277 S HN 0.742 nan 8.310 nan 0.000 0.479 278 R N 1.663 122.039 120.500 -0.206 0.000 2.297 278 R HA 0.081 4.421 4.340 0.000 0.000 0.197 278 R C 1.489 177.757 176.300 -0.053 0.000 0.943 278 R CA 1.166 57.170 56.100 -0.161 0.000 1.038 278 R CB -1.020 29.020 30.300 -0.433 0.000 0.957 278 R HN 0.670 nan 8.270 nan 0.000 0.484 279 T N -2.507 112.010 114.554 -0.061 0.000 2.708 279 T HA 0.031 4.381 4.350 0.000 0.000 0.266 279 T C 1.768 176.460 174.700 -0.014 0.000 1.037 279 T CA 1.454 63.535 62.100 -0.031 0.000 1.146 279 T CB -0.282 68.566 68.868 -0.033 0.000 0.865 279 T HN 0.500 nan 8.240 nan 0.000 0.435 280 G N 0.276 109.067 108.800 -0.014 0.000 2.336 280 G HA2 0.052 4.012 3.960 0.000 0.000 0.194 280 G HA3 0.052 4.012 3.960 0.000 0.000 0.194 280 G C 0.286 175.178 174.900 -0.013 0.000 0.999 280 G CA 0.331 45.425 45.100 -0.010 0.000 0.669 280 G HN 1.656 nan 8.290 nan 0.000 0.482 281 S N -1.345 114.346 115.700 -0.014 0.000 2.636 281 S HA 0.907 5.377 4.470 0.000 0.000 0.266 281 S C 0.203 174.797 174.600 -0.011 0.000 1.147 281 S CA 0.674 58.865 58.200 -0.014 0.000 0.815 281 S CB 1.608 64.791 63.200 -0.029 0.000 1.119 281 S HN 2.515 nan 8.310 nan 0.000 0.470 282 G N -0.034 108.762 108.800 -0.008 0.000 2.603 282 G HA2 0.160 4.120 3.960 0.000 0.000 0.686 282 G HA3 0.160 4.120 3.960 0.000 0.000 0.686 282 G C -1.313 173.599 174.900 0.021 0.000 1.286 282 G CA -0.513 44.586 45.100 -0.001 0.000 0.871 282 G HN 1.093 nan 8.290 nan 0.000 0.568 283 I N 0.397 120.983 120.570 0.027 0.000 2.353 283 I HA 0.404 4.574 4.170 0.000 0.000 0.293 283 I C 0.772 176.915 176.117 0.044 0.000 0.992 283 I CA -0.699 60.631 61.300 0.051 0.000 1.268 283 I CB 1.269 39.303 38.000 0.057 0.000 1.387 283 I HN 0.360 nan 8.210 nan 0.000 0.478 284 V N 8.959 128.906 119.914 0.055 0.000 2.334 284 V HA 0.248 4.368 4.120 0.000 0.000 0.267 284 V C -1.887 174.247 176.094 0.067 0.000 1.040 284 V CA -1.355 60.971 62.300 0.043 0.000 0.866 284 V CB 0.985 32.825 31.823 0.028 0.000 1.019 284 V HN 0.610 nan 8.190 nan 0.000 0.468 285 P HA 0.340 nan 4.420 nan 0.000 0.276 285 P C -2.677 174.660 177.300 0.062 0.000 1.244 285 P CA -1.935 61.204 63.100 0.064 0.000 0.801 285 P CB 0.302 32.025 31.700 0.038 0.000 1.006 286 P HA 0.151 nan 4.420 nan 0.000 0.268 286 P C -0.723 176.595 177.300 0.030 0.000 1.205 286 P CA 0.630 63.765 63.100 0.059 0.000 0.771 286 P CB 0.330 32.066 31.700 0.060 0.000 0.858 287 D N 1.475 121.887 120.400 0.020 0.000 2.478 287 D HA 0.354 4.994 4.640 0.000 0.000 0.240 287 D C 0.708 177.008 176.300 0.001 0.000 1.364 287 D CA -0.685 53.320 54.000 0.008 0.000 0.987 287 D CB 1.315 42.119 40.800 0.007 0.000 1.328 287 D HN 0.199 nan 8.370 nan 0.000 0.584 288 A N 2.418 125.238 122.820 -0.001 0.000 2.172 288 A HA 0.143 4.463 4.320 0.000 0.000 0.216 288 A C 1.801 179.378 177.584 -0.013 0.000 1.154 288 A CA 1.377 53.410 52.037 -0.006 0.000 0.701 288 A CB -0.183 18.814 19.000 -0.005 0.000 0.789 288 A HN 0.545 nan 8.150 nan 0.000 0.465 289 G N -1.462 107.330 108.800 -0.014 0.000 2.985 289 G HA2 0.265 4.225 3.960 0.000 0.000 0.209 289 G HA3 0.265 4.225 3.960 0.000 0.000 0.209 289 G C 0.538 175.421 174.900 -0.028 0.000 1.165 289 G CA -0.098 44.990 45.100 -0.020 0.000 0.776 289 G HN 0.575 nan 8.290 nan 0.000 0.541 290 Q N 0.285 120.068 119.800 -0.028 0.000 2.377 290 Q HA 0.364 4.704 4.340 0.000 0.000 0.271 290 Q C -2.580 173.390 176.000 -0.049 0.000 1.077 290 Q CA -2.042 53.735 55.803 -0.042 0.000 0.820 290 Q CB 2.784 31.503 28.738 -0.032 0.000 1.347 290 Q HN 0.040 nan 8.270 nan 0.000 0.444 291 P HA 0.291 nan 4.420 nan 0.000 0.276 291 P C 0.077 177.336 177.300 -0.069 0.000 1.261 291 P CA 0.286 63.340 63.100 -0.076 0.000 0.800 291 P CB 0.578 32.211 31.700 -0.111 0.000 1.066 292 G N -0.627 108.139 108.800 -0.057 0.000 2.796 292 G HA2 -0.137 3.823 3.960 0.000 0.000 0.571 292 G HA3 -0.137 3.823 3.960 0.000 0.000 0.571 292 G C -0.799 174.070 174.900 -0.053 0.000 1.370 292 G CA -0.544 44.526 45.100 -0.051 0.000 0.856 292 G HN 0.558 nan 8.290 nan 0.000 0.538 293 L N -0.707 120.465 121.223 -0.085 0.000 2.416 293 L HA 0.777 5.117 4.340 0.000 0.000 0.263 293 L C 1.157 177.927 176.870 -0.166 0.000 1.065 293 L CA -0.979 53.785 54.840 -0.126 0.000 0.798 293 L CB 1.282 43.224 42.059 -0.196 0.000 1.267 293 L HN 0.967 nan 8.230 nan 0.000 0.467 294 V N -2.136 117.666 119.914 -0.187 0.000 2.667 294 V HA 0.622 4.742 4.120 0.000 0.000 0.308 294 V C 0.475 176.386 176.094 -0.306 0.000 1.048 294 V CA -0.449 61.757 62.300 -0.157 0.000 0.928 294 V CB 1.326 33.143 31.823 -0.011 0.000 1.004 294 V HN 0.844 nan 8.190 nan 0.000 0.444 295 A N 1.576 124.288 122.820 -0.180 0.000 2.278 295 A HA 0.189 4.509 4.320 0.000 0.000 0.212 295 A C 1.143 178.830 177.584 0.172 0.000 1.213 295 A CA 0.776 52.790 52.037 -0.038 0.000 0.840 295 A CB -0.964 18.064 19.000 0.047 0.000 0.866 295 A HN 1.372 nan 8.150 nan 0.000 0.489 296 D N -0.558 119.900 120.400 0.097 0.000 3.996 296 D HA -0.272 4.368 4.640 0.000 0.000 0.140 296 D C 1.109 177.495 176.300 0.145 0.000 0.829 296 D CA 2.854 56.954 54.000 0.166 0.000 1.111 296 D CB -1.276 39.649 40.800 0.208 0.000 0.516 296 D HN 0.707 nan 8.370 nan 0.000 0.517 297 S N 0.288 116.084 115.700 0.161 0.000 2.568 297 S HA 0.414 4.884 4.470 0.000 0.000 0.232 297 S C 0.854 175.521 174.600 0.113 0.000 0.975 297 S CA -0.444 57.833 58.200 0.128 0.000 0.949 297 S CB -0.035 63.253 63.200 0.146 0.000 0.829 297 S HN 0.355 nan 8.310 nan 0.000 0.479 298 L N 3.489 124.782 121.223 0.117 0.000 2.367 298 L HA 0.364 4.704 4.340 0.000 0.000 0.275 298 L C 0.923 177.821 176.870 0.047 0.000 1.129 298 L CA -0.512 54.360 54.840 0.053 0.000 0.839 298 L CB 1.060 43.170 42.059 0.086 0.000 1.133 298 L HN 0.380 nan 8.230 nan 0.000 0.453 299 S N 2.895 118.592 115.700 -0.006 0.000 2.608 299 S HA 0.230 4.700 4.470 0.000 0.000 0.261 299 S C -1.871 172.744 174.600 0.024 0.000 1.314 299 S CA -1.075 57.127 58.200 0.003 0.000 0.992 299 S CB 0.751 63.943 63.200 -0.013 0.000 0.935 299 S HN 0.413 nan 8.310 nan 0.000 0.564 300 P HA -0.061 nan 4.420 nan 0.000 0.215 300 P C 1.617 178.951 177.300 0.056 0.000 1.153 300 P CA 1.965 65.094 63.100 0.047 0.000 0.853 300 P CB -0.306 31.422 31.700 0.046 0.000 0.788 301 A N 0.182 123.024 122.820 0.037 0.000 1.858 301 A HA -0.232 4.088 4.320 0.000 0.000 0.216 301 A C 2.087 179.694 177.584 0.039 0.000 1.190 301 A CA 1.945 54.004 52.037 0.037 0.000 0.617 301 A CB -1.107 17.907 19.000 0.024 0.000 0.827 301 A HN 0.158 nan 8.150 nan 0.000 0.443 302 K N -0.102 120.288 120.400 -0.018 0.000 2.217 302 K HA 0.001 4.322 4.320 0.000 0.000 0.202 302 K C 2.228 178.843 176.600 0.025 0.000 1.051 302 K CA 1.165 57.403 56.287 -0.081 0.000 0.952 302 K CB -0.113 32.110 32.500 -0.462 0.000 0.736 302 K HN 0.397 nan 8.250 nan 0.000 0.453 303 S N 1.145 116.897 115.700 0.086 0.000 2.383 303 S HA -0.131 4.339 4.470 0.000 0.000 0.227 303 S C 1.891 176.633 174.600 0.236 0.000 1.026 303 S CA 0.991 59.347 58.200 0.261 0.000 0.981 303 S CB -0.113 63.283 63.200 0.327 0.000 0.818 303 S HN 0.318 nan 8.310 nan 0.000 0.472 304 R N 0.945 121.536 120.500 0.152 0.000 2.081 304 R HA -0.063 4.277 4.340 0.000 0.000 0.235 304 R C 1.890 178.247 176.300 0.095 0.000 1.131 304 R CA 1.257 57.431 56.100 0.123 0.000 0.960 304 R CB -0.270 30.087 30.300 0.094 0.000 0.856 304 R HN 0.270 nan 8.270 nan 0.000 0.436 305 I N 1.176 121.807 120.570 0.101 0.000 2.179 305 I HA -0.252 3.918 4.170 0.000 0.000 0.242 305 I C 2.373 178.421 176.117 -0.114 0.000 1.088 305 I CA 0.904 62.247 61.300 0.072 0.000 1.357 305 I CB -1.209 36.904 38.000 0.188 0.000 1.051 305 I HN 0.291 nan 8.210 nan 0.000 0.409 306 L N 0.671 121.826 121.223 -0.115 0.000 2.027 306 L HA -0.168 4.172 4.340 0.000 0.000 0.206 306 L C 2.330 178.997 176.870 -0.339 0.000 1.074 306 L CA 1.579 56.172 54.840 -0.412 0.000 0.745 306 L CB -0.889 40.857 42.059 -0.522 0.000 0.898 306 L HN 0.129 nan 8.230 nan 0.000 0.433 307 L N -0.691 120.517 121.223 -0.025 0.000 2.046 307 L HA -0.225 4.115 4.340 0.000 0.000 0.208 307 L C 2.521 179.399 176.870 0.012 0.000 1.077 307 L CA 2.275 57.192 54.840 0.127 0.000 0.747 307 L CB -0.643 41.570 42.059 0.256 0.000 0.896 307 L HN 0.478 nan 8.230 nan 0.000 0.432 308 M N -1.578 118.008 119.600 -0.024 0.000 2.117 308 M HA -0.230 4.250 4.480 0.000 0.000 0.262 308 M C 1.982 178.218 176.300 -0.107 0.000 1.065 308 M CA 1.866 57.151 55.300 -0.025 0.000 1.114 308 M CB -0.079 32.532 32.600 0.019 0.000 1.361 308 M HN 0.332 nan 8.290 nan 0.000 0.408 309 L N -0.533 120.512 121.223 -0.297 0.000 2.240 309 L HA -0.005 4.335 4.340 0.000 0.000 0.211 309 L C 2.638 179.310 176.870 -0.330 0.000 1.106 309 L CA 0.655 55.220 54.840 -0.458 0.000 0.793 309 L CB -0.791 40.690 42.059 -0.963 0.000 0.927 309 L HN 0.356 nan 8.230 nan 0.000 0.446 310 A N 0.162 122.810 122.820 -0.287 0.000 1.968 310 A HA -0.073 4.247 4.320 0.000 0.000 0.217 310 A C 2.129 179.782 177.584 0.114 0.000 1.169 310 A CA 0.989 53.040 52.037 0.024 0.000 0.638 310 A CB -0.504 18.562 19.000 0.110 0.000 0.812 310 A HN 0.367 nan 8.150 nan 0.000 0.446 311 L N 0.295 121.554 121.223 0.060 0.000 2.551 311 L HA -0.078 4.262 4.340 0.000 0.000 0.228 311 L C 2.531 179.438 176.870 0.062 0.000 1.153 311 L CA 1.353 56.237 54.840 0.075 0.000 0.851 311 L CB -0.371 41.726 42.059 0.063 0.000 0.959 311 L HN 0.658 nan 8.230 nan 0.000 0.451 312 T N -5.192 109.392 114.554 0.051 0.000 3.051 312 T HA 0.032 4.382 4.350 0.000 0.000 0.255 312 T C 1.841 176.576 174.700 0.058 0.000 1.085 312 T CA -0.011 62.117 62.100 0.046 0.000 1.109 312 T CB 0.194 69.080 68.868 0.029 0.000 0.921 312 T HN 0.026 nan 8.240 nan 0.000 0.488 313 K N 0.810 121.262 120.400 0.085 0.000 2.202 313 K HA 0.264 4.584 4.320 0.000 0.000 0.201 313 K C 1.089 177.748 176.600 0.099 0.000 1.051 313 K CA 0.710 57.041 56.287 0.072 0.000 0.977 313 K CB 0.320 32.841 32.500 0.034 0.000 0.792 313 K HN 0.468 nan 8.250 nan 0.000 0.469 314 T N -2.096 112.540 114.554 0.136 0.000 2.739 314 T HA 0.185 4.535 4.350 0.000 0.000 0.303 314 T C -0.268 174.502 174.700 0.117 0.000 1.389 314 T CA -0.351 61.825 62.100 0.126 0.000 1.001 314 T CB 1.764 70.725 68.868 0.157 0.000 1.436 314 T HN -0.026 nan 8.240 nan 0.000 0.500 315 T N 1.070 115.678 114.554 0.090 0.000 3.043 315 T HA 0.285 4.635 4.350 0.000 0.000 0.272 315 T C 0.227 174.970 174.700 0.071 0.000 0.990 315 T CA -0.203 61.943 62.100 0.078 0.000 0.897 315 T CB -0.319 68.584 68.868 0.058 0.000 1.111 315 T HN 0.496 nan 8.240 nan 0.000 0.529 316 N N 2.661 121.404 118.700 0.071 0.000 2.420 316 N HA 0.184 4.925 4.740 0.000 0.000 0.262 316 N C -1.967 173.579 175.510 0.060 0.000 1.144 316 N CA -1.729 51.352 53.050 0.052 0.000 0.952 316 N CB 1.848 40.357 38.487 0.036 0.000 1.081 316 N HN 0.110 nan 8.380 nan 0.000 0.480 317 P HA -0.066 nan 4.420 nan 0.000 0.217 317 P C 0.771 178.096 177.300 0.042 0.000 1.150 317 P CA 1.153 64.284 63.100 0.051 0.000 0.832 317 P CB 0.199 31.918 31.700 0.031 0.000 0.787 318 A N -0.559 122.275 122.820 0.024 0.000 1.902 318 A HA -0.138 4.182 4.320 0.000 0.000 0.217 318 A C 2.292 179.865 177.584 -0.018 0.000 1.181 318 A CA 1.743 53.788 52.037 0.013 0.000 0.623 318 A CB -1.654 17.349 19.000 0.005 0.000 0.818 318 A HN 0.044 nan 8.150 nan 0.000 0.443 319 V N 0.282 120.166 119.914 -0.050 0.000 2.358 319 V HA -0.234 3.886 4.120 0.000 0.000 0.246 319 V C 2.387 178.307 176.094 -0.290 0.000 1.047 319 V CA 1.840 64.022 62.300 -0.196 0.000 1.035 319 V CB -0.713 31.027 31.823 -0.139 0.000 0.658 319 V HN 0.565 nan 8.190 nan 0.000 0.452 320 I N 0.026 120.615 120.570 0.031 0.000 2.286 320 I HA -0.280 3.890 4.170 0.000 0.000 0.248 320 I C 2.642 178.958 176.117 0.332 0.000 1.115 320 I CA 1.612 63.093 61.300 0.301 0.000 1.392 320 I CB -0.357 37.825 38.000 0.303 0.000 1.065 320 I HN 0.348 nan 8.210 nan 0.000 0.418 321 Q N 1.323 121.220 119.800 0.162 0.000 2.124 321 Q HA -0.226 4.115 4.340 0.000 0.000 0.202 321 Q C 1.596 177.712 176.000 0.194 0.000 0.977 321 Q CA 1.835 57.725 55.803 0.146 0.000 0.850 321 Q CB -0.156 28.638 28.738 0.093 0.000 0.901 321 Q HN 0.391 nan 8.270 nan 0.000 0.429 322 D N -0.988 119.474 120.400 0.103 0.000 2.178 322 D HA -0.162 4.479 4.640 0.000 0.000 0.201 322 D C 1.351 177.768 176.300 0.195 0.000 0.980 322 D CA 1.040 55.100 54.000 0.100 0.000 0.842 322 D CB -0.246 40.502 40.800 -0.088 0.000 0.948 322 D HN 0.380 nan 8.370 nan 0.000 0.472 323 Y N -0.546 119.933 120.300 0.300 0.000 2.293 323 Y HA -0.040 4.510 4.550 0.000 0.000 0.291 323 Y C 2.063 178.121 175.900 0.263 0.000 1.137 323 Y CA 0.284 58.595 58.100 0.351 0.000 1.202 323 Y CB -0.768 37.815 38.460 0.205 0.000 0.990 323 Y HN -0.035 nan 8.280 nan 0.000 0.537 324 F N -1.015 119.072 119.950 0.229 0.000 2.293 324 F HA -0.164 4.363 4.527 0.000 0.000 0.300 324 F C 2.108 177.899 175.800 -0.016 0.000 1.086 324 F CA 1.305 59.333 58.000 0.047 0.000 1.375 324 F CB -0.222 38.704 39.000 -0.123 0.000 1.045 324 F HN 0.222 nan 8.300 nan 0.000 0.516 325 H N -1.939 117.332 119.070 0.334 0.000 2.563 325 H HA 0.371 4.927 4.556 0.000 0.000 0.264 325 H C 1.916 177.348 175.328 0.174 0.000 0.957 325 H CA 0.900 57.079 56.048 0.219 0.000 1.173 325 H CB 0.137 29.993 29.762 0.158 0.000 1.420 325 H HN 0.272 nan 8.280 nan 0.000 0.551 326 A N -0.203 122.794 122.820 0.296 0.000 2.055 326 A HA 0.174 4.494 4.320 0.000 0.000 0.205 326 A C 0.290 177.876 177.584 0.004 0.000 1.235 326 A CA 0.012 52.126 52.037 0.129 0.000 0.822 326 A CB 0.184 19.235 19.000 0.085 0.000 0.903 326 A HN 0.081 nan 8.150 nan 0.000 0.473 327 Y N 0.000 120.393 120.300 0.155 0.000 2.660 327 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 327 Y CA 0.000 58.174 58.100 0.124 0.000 1.940 327 Y CB 0.000 38.520 38.460 0.100 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758