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 2b30_1_C DATA FIRST_RESID 17 DATA SEQUENCE KVEEALKGAD IKLLLIDFDG TLFVDKDIKV PSENIDAIKE AIEKGYMVSI DATA SEQUENCE CTGRSKVGIL SAFGEENLKK MNFYGMPGVY INGTIVYDQI GYTLLDETIE DATA SEQUENCE TDVYAELISY LVEKNLVNQT IFHRGESNYV TEDNKYADFL QKMYSENRSI DATA SEQUENCE IIRHNEMLKY RTMNKLMIVL DPSESKTVIG NLKQKFKNKL TIFTTYNGHA DATA SEQUENCE EVTKLGHDKY TGINYLLKHY NISNDQVLVV GDAENDIAML SNFKYSFAVA DATA SEQUENCE NATDSAKSHA KCVLPVSHRE GAVAYLLKKV FDLK 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 17 K HA 0.000 nan 4.320 nan 0.000 0.191 17 K C 0.000 176.690 176.600 0.150 0.000 0.988 17 K CA 0.000 56.347 56.287 0.101 0.000 0.838 17 K CB 0.000 32.554 32.500 0.090 0.000 1.064 18 V N 2.466 122.488 119.914 0.180 0.000 2.307 18 V HA -0.195 3.926 4.120 0.002 0.000 0.245 18 V C 2.025 178.216 176.094 0.162 0.000 1.045 18 V CA 2.285 64.725 62.300 0.234 0.000 1.024 18 V CB -0.289 31.634 31.823 0.167 0.000 0.651 18 V HN 0.277 nan 8.190 nan 0.000 0.449 19 E N -0.151 120.097 120.200 0.081 0.000 2.097 19 E HA -0.253 4.098 4.350 0.002 0.000 0.196 19 E C 2.253 178.902 176.600 0.082 0.000 1.000 19 E CA 1.720 58.148 56.400 0.046 0.000 0.804 19 E CB -0.097 29.616 29.700 0.022 0.000 0.740 19 E HN 0.666 nan 8.360 nan 0.000 0.454 20 E N -0.169 120.088 120.200 0.096 0.000 2.031 20 E HA -0.198 4.153 4.350 0.002 0.000 0.193 20 E C 2.102 178.783 176.600 0.135 0.000 0.994 20 E CA 0.917 57.374 56.400 0.095 0.000 0.800 20 E CB -0.177 29.569 29.700 0.077 0.000 0.752 20 E HN 0.279 nan 8.360 nan 0.000 0.447 21 A N 0.778 123.702 122.820 0.174 0.000 2.024 21 A HA -0.151 4.170 4.320 0.002 0.000 0.220 21 A C 2.021 179.825 177.584 0.366 0.000 1.164 21 A CA 1.024 53.191 52.037 0.217 0.000 0.643 21 A CB -0.203 18.919 19.000 0.205 0.000 0.806 21 A HN 0.144 nan 8.150 nan 0.000 0.451 22 L N -0.680 120.729 121.223 0.309 0.000 2.529 22 L HA 0.174 4.515 4.340 0.002 0.000 0.223 22 L C 0.575 177.490 176.870 0.076 0.000 1.113 22 L CA 0.447 55.406 54.840 0.199 0.000 0.861 22 L CB -0.201 41.906 42.059 0.080 0.000 1.012 22 L HN 0.177 nan 8.230 nan 0.000 0.461 23 K N 0.285 120.758 120.400 0.121 0.000 2.511 23 K HA 0.242 4.563 4.320 0.002 0.000 0.280 23 K C 1.061 177.719 176.600 0.097 0.000 1.008 23 K CA 0.769 57.105 56.287 0.082 0.000 1.050 23 K CB -0.294 32.252 32.500 0.076 0.000 0.889 23 K HN 0.303 nan 8.250 nan 0.000 0.484 24 G N 1.197 110.027 108.800 0.049 0.000 2.176 24 G HA2 -0.286 3.675 3.960 0.002 0.000 0.252 24 G HA3 -0.286 3.675 3.960 0.002 0.000 0.252 24 G C 0.018 174.951 174.900 0.055 0.000 1.024 24 G CA 0.175 45.312 45.100 0.061 0.000 0.755 24 G HN 0.814 nan 8.290 nan 0.000 0.507 25 A N -0.178 122.589 122.820 -0.088 0.000 2.290 25 A HA 0.644 4.965 4.320 0.002 0.000 0.310 25 A C 0.039 177.537 177.584 -0.144 0.000 1.202 25 A CA 0.180 52.034 52.037 -0.306 0.000 0.837 25 A CB 0.976 19.389 19.000 -0.979 0.000 1.139 25 A HN 0.469 nan 8.150 nan 0.000 0.509 26 D N 2.863 123.231 120.400 -0.054 0.000 2.514 26 D HA 0.377 5.018 4.640 0.002 0.000 0.267 26 D C -0.731 175.587 176.300 0.029 0.000 1.165 26 D CA -0.067 53.936 54.000 0.005 0.000 0.958 26 D CB -0.239 40.583 40.800 0.037 0.000 0.992 26 D HN 0.383 nan 8.370 nan 0.000 0.506 27 I N 2.967 123.558 120.570 0.035 0.000 2.352 27 I HA 0.195 4.366 4.170 0.002 0.000 0.290 27 I C 1.395 177.634 176.117 0.204 0.000 1.036 27 I CA -0.146 61.206 61.300 0.088 0.000 1.336 27 I CB 1.336 39.350 38.000 0.025 0.000 1.407 27 I HN 0.197 nan 8.210 nan 0.000 0.497 28 K N 5.184 125.675 120.400 0.152 0.000 2.425 28 K HA 0.387 4.708 4.320 0.002 0.000 0.201 28 K C -0.253 176.433 176.600 0.143 0.000 1.128 28 K CA 0.074 56.442 56.287 0.135 0.000 1.000 28 K CB 1.017 33.550 32.500 0.056 0.000 0.961 28 K HN 0.437 nan 8.250 nan 0.000 0.555 29 L N 2.459 123.741 121.223 0.100 0.000 2.372 29 L HA 0.452 4.793 4.340 0.002 0.000 0.274 29 L C -1.520 175.349 176.870 -0.003 0.000 0.988 29 L CA -0.757 54.108 54.840 0.042 0.000 0.833 29 L CB 1.251 43.319 42.059 0.015 0.000 1.236 29 L HN 0.025 nan 8.230 nan 0.000 0.410 30 L N 6.125 127.333 121.223 -0.025 0.000 2.257 30 L HA 0.425 4.766 4.340 0.002 0.000 0.290 30 L C -0.505 176.324 176.870 -0.068 0.000 1.044 30 L CA -0.335 54.455 54.840 -0.083 0.000 0.810 30 L CB 1.191 43.165 42.059 -0.142 0.000 1.193 30 L HN 0.473 nan 8.230 nan 0.000 0.425 31 L N 6.042 127.224 121.223 -0.069 0.000 2.276 31 L HA 0.535 4.876 4.340 0.002 0.000 0.286 31 L C -0.436 176.429 176.870 -0.009 0.000 1.024 31 L CA -0.254 54.561 54.840 -0.042 0.000 0.826 31 L CB 1.174 43.184 42.059 -0.082 0.000 1.211 31 L HN 0.546 nan 8.230 nan 0.000 0.422 32 I N 1.836 122.421 120.570 0.025 0.000 2.411 32 I HA 0.225 4.396 4.170 0.002 0.000 0.284 32 I C -0.142 176.038 176.117 0.106 0.000 1.012 32 I CA -0.698 60.636 61.300 0.057 0.000 1.119 32 I CB 1.822 39.859 38.000 0.062 0.000 1.261 32 I HN 0.471 nan 8.210 nan 0.000 0.448 33 D N 3.543 123.998 120.400 0.090 0.000 2.390 33 D HA -0.025 4.616 4.640 0.002 0.000 0.236 33 D C 0.199 176.611 176.300 0.187 0.000 1.189 33 D CA 0.580 54.647 54.000 0.112 0.000 0.887 33 D CB 1.011 41.851 40.800 0.067 0.000 1.198 33 D HN 0.340 nan 8.370 nan 0.000 0.444 34 F N 0.888 120.854 119.950 0.026 0.000 2.304 34 F HA 0.200 4.728 4.527 0.002 0.000 0.267 34 F C 0.469 176.320 175.800 0.084 0.000 1.062 34 F CA 0.250 58.271 58.000 0.034 0.000 1.112 34 F CB -0.342 38.638 39.000 -0.034 0.000 1.118 34 F HN 0.316 nan 8.300 nan 0.000 0.575 35 D N 0.017 120.512 120.400 0.159 0.000 2.390 35 D HA 0.395 5.035 4.640 0.002 0.000 0.249 35 D C 0.811 177.157 176.300 0.075 0.000 1.144 35 D CA 1.339 55.415 54.000 0.127 0.000 0.880 35 D CB 0.670 41.553 40.800 0.138 0.000 1.182 35 D HN 0.665 nan 8.370 nan 0.000 0.451 36 G N 1.534 110.384 108.800 0.082 0.000 2.159 36 G HA2 -0.319 3.642 3.960 0.002 0.000 0.256 36 G HA3 -0.319 3.642 3.960 0.002 0.000 0.256 36 G C 0.957 175.821 174.900 -0.061 0.000 0.977 36 G CA 0.735 45.785 45.100 -0.083 0.000 0.652 36 G HN 0.570 nan 8.290 nan 0.000 0.531 37 T N -1.449 113.136 114.554 0.052 0.000 3.467 37 T HA 0.263 4.614 4.350 0.002 0.000 0.258 37 T C 1.698 176.419 174.700 0.034 0.000 0.999 37 T CA 0.870 63.000 62.100 0.051 0.000 1.148 37 T CB -0.159 68.732 68.868 0.038 0.000 1.186 37 T HN 0.325 nan 8.240 nan 0.000 0.401 38 L N 0.002 121.200 121.223 -0.042 0.000 2.316 38 L HA 0.577 4.918 4.340 0.002 0.000 0.207 38 L C -0.080 176.637 176.870 -0.256 0.000 1.070 38 L CA 0.587 55.360 54.840 -0.111 0.000 0.820 38 L CB 0.265 42.286 42.059 -0.064 0.000 0.992 38 L HN 0.281 nan 8.230 nan 0.000 0.466 39 F N -1.361 118.237 119.950 -0.587 0.000 2.443 39 F HA 0.423 4.951 4.527 0.002 0.000 0.335 39 F C 0.569 176.210 175.800 -0.265 0.000 1.104 39 F CA -0.534 57.102 58.000 -0.607 0.000 1.013 39 F CB 1.361 39.705 39.000 -1.094 0.000 1.136 39 F HN -0.268 nan 8.300 nan 0.000 0.470 40 V N 2.416 121.870 119.914 -0.767 0.000 2.599 40 V HA 0.158 4.279 4.120 0.002 0.000 0.237 40 V C -0.520 175.335 176.094 -0.399 0.000 1.081 40 V CA 1.178 63.174 62.300 -0.507 0.000 1.107 40 V CB -0.197 31.262 31.823 -0.606 0.000 0.808 40 V HN 0.891 nan 8.190 nan 0.000 0.486 41 D N -1.943 118.017 120.400 -0.733 0.000 2.865 41 D HA 0.106 4.747 4.640 0.002 0.000 0.343 41 D C 0.736 176.888 176.300 -0.248 0.000 1.372 41 D CA -0.153 53.689 54.000 -0.264 0.000 0.862 41 D CB 0.332 41.038 40.800 -0.157 0.000 1.425 41 D HN 0.133 nan 8.370 nan 0.000 0.501 42 K N -0.322 120.061 120.400 -0.028 0.000 2.127 42 K HA -0.224 4.097 4.320 0.002 0.000 0.208 42 K C 0.244 176.811 176.600 -0.054 0.000 1.047 42 K CA 1.880 58.174 56.287 0.011 0.000 0.927 42 K CB -0.377 32.099 32.500 -0.041 0.000 0.716 42 K HN 0.372 nan 8.250 nan 0.000 0.450 43 D N 0.849 121.179 120.400 -0.116 0.000 2.214 43 D HA 0.045 4.686 4.640 0.002 0.000 0.217 43 D C 2.280 178.488 176.300 -0.152 0.000 0.973 43 D CA 0.881 54.817 54.000 -0.107 0.000 0.880 43 D CB -0.147 40.597 40.800 -0.093 0.000 1.031 43 D HN 0.236 nan 8.370 nan 0.000 0.468 44 I N 0.579 121.008 120.570 -0.235 0.000 2.406 44 I HA -0.151 4.020 4.170 0.002 0.000 0.249 44 I C 0.993 176.894 176.117 -0.360 0.000 1.122 44 I CA 0.657 61.796 61.300 -0.268 0.000 1.431 44 I CB 0.033 37.855 38.000 -0.296 0.000 1.087 44 I HN -0.012 nan 8.210 nan 0.000 0.424 45 K N -0.782 119.244 120.400 -0.624 0.000 1.844 45 K HA -0.240 4.081 4.320 0.002 0.000 0.160 45 K C 0.032 176.165 176.600 -0.777 0.000 1.448 45 K CA 1.237 56.984 56.287 -0.899 0.000 0.446 45 K CB -1.396 30.984 32.500 -0.200 0.000 0.635 45 K HN -0.036 nan 8.250 nan 0.000 0.848 46 V N 3.506 123.229 119.914 -0.317 0.000 2.385 46 V HA 0.197 4.318 4.120 0.002 0.000 0.269 46 V C -2.100 173.925 176.094 -0.115 0.000 1.043 46 V CA -1.323 60.864 62.300 -0.189 0.000 0.906 46 V CB 0.858 32.688 31.823 0.013 0.000 0.995 46 V HN 0.379 nan 8.190 nan 0.000 0.467 47 P HA 0.039 nan 4.420 nan 0.000 0.265 47 P C 0.982 178.263 177.300 -0.031 0.000 1.193 47 P CA 0.149 63.189 63.100 -0.100 0.000 0.765 47 P CB 0.570 32.198 31.700 -0.119 0.000 0.823 48 S N 1.512 117.200 115.700 -0.020 0.000 2.469 48 S HA -0.197 4.274 4.470 0.002 0.000 0.238 48 S C 1.226 175.832 174.600 0.010 0.000 0.998 48 S CA 1.157 59.362 58.200 0.008 0.000 0.957 48 S CB -0.773 62.428 63.200 0.002 0.000 0.764 48 S HN 0.418 nan 8.310 nan 0.000 0.514 49 E N 2.435 122.632 120.200 -0.004 0.000 2.072 49 E HA -0.037 4.314 4.350 0.002 0.000 0.191 49 E C 1.906 178.512 176.600 0.011 0.000 0.985 49 E CA 1.148 57.549 56.400 0.002 0.000 0.801 49 E CB -0.366 29.330 29.700 -0.007 0.000 0.750 49 E HN 0.465 nan 8.360 nan 0.000 0.452 50 N N 0.597 119.302 118.700 0.008 0.000 2.166 50 N HA -0.121 4.620 4.740 0.002 0.000 0.186 50 N C 1.780 177.321 175.510 0.051 0.000 1.019 50 N CA 0.919 53.982 53.050 0.022 0.000 0.856 50 N CB -0.182 38.321 38.487 0.027 0.000 0.993 50 N HN 0.197 nan 8.380 nan 0.000 0.426 51 I N 1.290 121.899 120.570 0.065 0.000 2.226 51 I HA -0.233 3.938 4.170 0.002 0.000 0.245 51 I C 1.529 177.660 176.117 0.024 0.000 1.100 51 I CA 1.159 62.495 61.300 0.060 0.000 1.374 51 I CB -0.149 37.896 38.000 0.075 0.000 1.057 51 I HN 0.004 nan 8.210 nan 0.000 0.413 52 D N 0.949 121.365 120.400 0.026 0.000 2.117 52 D HA -0.140 4.501 4.640 0.002 0.000 0.198 52 D C 2.308 178.640 176.300 0.054 0.000 0.982 52 D CA 1.523 55.539 54.000 0.026 0.000 0.828 52 D CB -0.286 40.530 40.800 0.026 0.000 0.967 52 D HN 0.361 nan 8.370 nan 0.000 0.464 53 A N 0.932 123.793 122.820 0.068 0.000 1.883 53 A HA -0.165 4.156 4.320 0.002 0.000 0.217 53 A C 2.375 180.044 177.584 0.142 0.000 1.186 53 A CA 1.105 53.218 52.037 0.127 0.000 0.624 53 A CB -0.734 18.275 19.000 0.015 0.000 0.822 53 A HN 0.189 nan 8.150 nan 0.000 0.444 54 I N -0.647 119.943 120.570 0.033 0.000 2.286 54 I HA -0.214 3.957 4.170 0.002 0.000 0.245 54 I C 2.477 178.568 176.117 -0.042 0.000 1.104 54 I CA 1.562 62.838 61.300 -0.039 0.000 1.397 54 I CB -0.259 37.666 38.000 -0.126 0.000 1.072 54 I HN 0.388 nan 8.210 nan 0.000 0.417 55 K N 1.382 121.762 120.400 -0.032 0.000 2.034 55 K HA -0.321 4.000 4.320 0.002 0.000 0.214 55 K C 2.088 178.669 176.600 -0.032 0.000 1.051 55 K CA 2.310 58.577 56.287 -0.034 0.000 0.931 55 K CB -0.215 32.271 32.500 -0.024 0.000 0.715 55 K HN 0.344 nan 8.250 nan 0.000 0.446 56 E N -0.351 119.835 120.200 -0.024 0.000 2.072 56 E HA -0.168 4.183 4.350 0.002 0.000 0.191 56 E C 1.860 178.358 176.600 -0.170 0.000 0.985 56 E CA 0.923 57.249 56.400 -0.123 0.000 0.801 56 E CB -0.145 29.460 29.700 -0.158 0.000 0.750 56 E HN 0.461 nan 8.360 nan 0.000 0.452 57 A N 1.289 124.140 122.820 0.051 0.000 1.883 57 A HA -0.191 4.130 4.320 0.002 0.000 0.217 57 A C 2.169 179.848 177.584 0.158 0.000 1.186 57 A CA 1.487 53.659 52.037 0.225 0.000 0.624 57 A CB -0.683 18.473 19.000 0.260 0.000 0.822 57 A HN 0.342 nan 8.150 nan 0.000 0.444 58 I N -0.664 119.928 120.570 0.037 0.000 2.226 58 I HA -0.251 3.920 4.170 0.002 0.000 0.245 58 I C 2.488 178.605 176.117 -0.000 0.000 1.100 58 I CA 1.589 62.898 61.300 0.015 0.000 1.374 58 I CB -0.480 37.513 38.000 -0.012 0.000 1.057 58 I HN 0.437 nan 8.210 nan 0.000 0.413 59 E N 0.702 120.884 120.200 -0.031 0.000 2.110 59 E HA -0.260 4.091 4.350 0.002 0.000 0.193 59 E C 1.997 178.548 176.600 -0.081 0.000 0.988 59 E CA 1.072 57.439 56.400 -0.054 0.000 0.804 59 E CB -0.015 29.641 29.700 -0.074 0.000 0.745 59 E HN 0.303 nan 8.360 nan 0.000 0.458 60 K N -1.012 119.327 120.400 -0.102 0.000 2.459 60 K HA -0.027 4.294 4.320 0.002 0.000 0.193 60 K C 0.812 177.294 176.600 -0.197 0.000 1.030 60 K CA 0.681 56.879 56.287 -0.149 0.000 1.026 60 K CB 0.422 32.811 32.500 -0.185 0.000 0.809 60 K HN 0.252 nan 8.250 nan 0.000 0.504 61 G N -0.425 108.300 108.800 -0.126 0.000 2.184 61 G HA2 -0.231 3.730 3.960 0.002 0.000 0.206 61 G HA3 -0.231 3.730 3.960 0.002 0.000 0.206 61 G C -0.472 174.333 174.900 -0.158 0.000 0.995 61 G CA -0.327 44.678 45.100 -0.157 0.000 0.651 61 G HN 0.195 nan 8.290 nan 0.000 0.511 62 Y N 0.531 120.816 120.300 -0.025 0.000 2.411 62 Y HA 0.550 5.101 4.550 0.002 0.000 0.333 62 Y C 1.137 177.011 175.900 -0.042 0.000 1.186 62 Y CA -0.152 57.939 58.100 -0.015 0.000 1.381 62 Y CB 0.753 39.230 38.460 0.028 0.000 1.273 62 Y HN 0.274 nan 8.280 nan 0.000 0.546 63 M N 3.564 123.220 119.600 0.094 0.000 2.217 63 M HA 0.432 4.913 4.480 0.002 0.000 0.354 63 M C -1.502 174.799 176.300 0.002 0.000 1.225 63 M CA -0.176 55.131 55.300 0.013 0.000 1.137 63 M CB 0.291 32.853 32.600 -0.062 0.000 1.576 63 M HN 0.422 nan 8.290 nan 0.000 0.461 64 V N 3.955 123.838 119.914 -0.052 0.000 2.540 64 V HA 0.610 4.731 4.120 0.002 0.000 0.302 64 V C -0.595 175.487 176.094 -0.020 0.000 1.035 64 V CA -0.574 61.627 62.300 -0.165 0.000 0.873 64 V CB 1.770 33.283 31.823 -0.516 0.000 0.992 64 V HN 0.880 nan 8.190 nan 0.000 0.428 65 S N 4.999 120.718 115.700 0.032 0.000 2.571 65 S HA 0.697 5.168 4.470 0.002 0.000 0.284 65 S C -0.973 173.700 174.600 0.121 0.000 1.128 65 S CA -0.548 57.746 58.200 0.158 0.000 0.970 65 S CB 1.151 64.406 63.200 0.090 0.000 1.039 65 S HN 0.546 nan 8.310 nan 0.000 0.485 66 I N 3.594 124.275 120.570 0.185 0.000 2.365 66 I HA 0.349 4.520 4.170 0.002 0.000 0.291 66 I C -0.462 175.608 176.117 -0.078 0.000 1.004 66 I CA -0.488 60.891 61.300 0.131 0.000 1.311 66 I CB 1.050 39.225 38.000 0.292 0.000 1.401 66 I HN 0.597 nan 8.210 nan 0.000 0.491 67 C N 4.725 124.011 119.300 -0.023 0.000 2.293 67 C HA 0.674 5.135 4.460 0.002 0.000 0.323 67 C C 0.357 175.330 174.990 -0.029 0.000 1.240 67 C CA -0.369 58.610 59.018 -0.064 0.000 1.497 67 C CB 0.423 28.159 27.740 -0.006 0.000 2.171 67 C HN 0.798 nan 8.230 nan 0.000 0.465 68 T N 0.709 115.224 114.554 -0.065 0.000 2.853 68 T HA 0.538 4.889 4.350 0.002 0.000 0.311 68 T C 0.942 175.624 174.700 -0.030 0.000 1.307 68 T CA 0.369 62.458 62.100 -0.019 0.000 1.019 68 T CB 1.392 70.266 68.868 0.011 0.000 1.264 68 T HN 0.689 nan 8.240 nan 0.000 0.497 69 G N 1.509 110.280 108.800 -0.049 0.000 2.650 69 G HA2 0.103 4.064 3.960 0.002 0.000 0.214 69 G HA3 0.103 4.064 3.960 0.002 0.000 0.214 69 G C 0.689 175.516 174.900 -0.121 0.000 1.136 69 G CA 0.163 45.218 45.100 -0.074 0.000 0.789 69 G HN 0.613 nan 8.290 nan 0.000 0.536 70 R N 0.530 120.971 120.500 -0.098 0.000 2.652 70 R HA 0.392 4.732 4.340 0.002 0.000 0.271 70 R C 0.575 176.849 176.300 -0.043 0.000 1.129 70 R CA 0.036 56.056 56.100 -0.133 0.000 1.200 70 R CB 0.522 30.716 30.300 -0.176 0.000 1.146 70 R HN 0.273 nan 8.270 nan 0.000 0.581 71 S N -0.254 115.377 115.700 -0.115 0.000 2.652 71 S HA 0.114 4.585 4.470 0.002 0.000 0.270 71 S C 0.974 175.362 174.600 -0.354 0.000 1.243 71 S CA -0.800 57.304 58.200 -0.160 0.000 0.999 71 S CB 1.760 64.899 63.200 -0.101 0.000 0.973 71 S HN 0.702 nan 8.310 nan 0.000 0.544 72 K N 0.295 120.227 120.400 -0.779 0.000 2.009 72 K HA -0.143 4.178 4.320 0.002 0.000 0.210 72 K C 2.003 178.374 176.600 -0.381 0.000 1.049 72 K CA 2.019 57.744 56.287 -0.937 0.000 0.929 72 K CB -0.836 31.076 32.500 -0.980 0.000 0.714 72 K HN 0.675 nan 8.250 nan 0.000 0.440 73 V N -1.139 118.613 119.914 -0.269 0.000 2.407 73 V HA -0.079 4.042 4.120 0.002 0.000 0.248 73 V C 2.185 178.202 176.094 -0.129 0.000 1.055 73 V CA 2.055 64.260 62.300 -0.158 0.000 1.049 73 V CB -1.608 30.143 31.823 -0.120 0.000 0.662 73 V HN 0.415 nan 8.190 nan 0.000 0.455 74 G N 0.225 108.937 108.800 -0.147 0.000 2.469 74 G HA2 -0.258 3.703 3.960 0.002 0.000 0.219 74 G HA3 -0.258 3.703 3.960 0.002 0.000 0.219 74 G C 1.591 176.361 174.900 -0.217 0.000 1.150 74 G CA 1.415 46.429 45.100 -0.143 0.000 0.763 74 G HN 0.559 nan 8.290 nan 0.000 0.561 75 I N 0.129 120.522 120.570 -0.296 0.000 2.406 75 I HA 0.012 4.183 4.170 0.002 0.000 0.249 75 I C 2.577 178.626 176.117 -0.113 0.000 1.122 75 I CA 0.340 61.359 61.300 -0.469 0.000 1.431 75 I CB 0.040 37.767 38.000 -0.455 0.000 1.087 75 I HN 0.132 nan 8.210 nan 0.000 0.424 76 L N -0.692 120.534 121.223 0.004 0.000 2.093 76 L HA -0.178 4.163 4.340 0.002 0.000 0.208 76 L C 2.559 179.505 176.870 0.126 0.000 1.085 76 L CA 1.022 55.940 54.840 0.129 0.000 0.755 76 L CB -0.636 41.444 42.059 0.036 0.000 0.904 76 L HN 0.120 nan 8.230 nan 0.000 0.435 77 S N -0.005 115.719 115.700 0.042 0.000 2.382 77 S HA -0.134 4.337 4.470 0.002 0.000 0.228 77 S C 2.183 176.841 174.600 0.096 0.000 1.027 77 S CA 1.200 59.433 58.200 0.055 0.000 0.991 77 S CB -0.203 63.006 63.200 0.015 0.000 0.823 77 S HN 0.494 nan 8.310 nan 0.000 0.469 78 A N 0.454 123.314 122.820 0.067 0.000 1.929 78 A HA 0.057 4.378 4.320 0.002 0.000 0.216 78 A C 1.763 179.494 177.584 0.244 0.000 1.176 78 A CA 1.025 53.153 52.037 0.152 0.000 0.628 78 A CB -0.673 18.390 19.000 0.105 0.000 0.816 78 A HN 0.450 nan 8.150 nan 0.000 0.444 79 F N -0.104 120.003 119.950 0.263 0.000 2.206 79 F HA 0.291 4.819 4.527 0.002 0.000 0.298 79 F C 1.686 177.569 175.800 0.139 0.000 1.090 79 F CA 0.762 58.897 58.000 0.226 0.000 1.323 79 F CB -0.665 38.439 39.000 0.173 0.000 1.028 79 F HN 0.432 nan 8.300 nan 0.000 0.492 80 G N 0.296 109.275 108.800 0.298 0.000 2.722 80 G HA2 -0.240 3.721 3.960 0.002 0.000 0.686 80 G HA3 -0.240 3.721 3.960 0.002 0.000 0.686 80 G C 0.561 175.552 174.900 0.152 0.000 1.282 80 G CA 0.001 45.212 45.100 0.184 0.000 0.817 80 G HN 0.263 nan 8.290 nan 0.000 0.605 81 E N 0.207 120.472 120.200 0.108 0.000 2.086 81 E HA -0.241 4.110 4.350 0.002 0.000 0.200 81 E C 2.094 178.737 176.600 0.072 0.000 1.012 81 E CA 1.886 58.341 56.400 0.092 0.000 0.812 81 E CB -0.016 29.732 29.700 0.079 0.000 0.743 81 E HN 0.730 nan 8.360 nan 0.000 0.453 82 E N -0.085 120.156 120.200 0.068 0.000 2.118 82 E HA -0.204 4.147 4.350 0.002 0.000 0.195 82 E C 1.804 178.424 176.600 0.034 0.000 0.992 82 E CA 1.193 57.624 56.400 0.051 0.000 0.804 82 E CB 0.072 29.803 29.700 0.051 0.000 0.741 82 E HN 0.180 nan 8.360 nan 0.000 0.458 83 N N 0.065 118.795 118.700 0.049 0.000 2.354 83 N HA -0.068 4.673 4.740 0.002 0.000 0.179 83 N C 1.815 177.254 175.510 -0.118 0.000 1.021 83 N CA 0.620 53.681 53.050 0.019 0.000 0.887 83 N CB 0.011 38.581 38.487 0.138 0.000 0.974 83 N HN 0.258 nan 8.380 nan 0.000 0.437 84 L N 0.824 121.945 121.223 -0.171 0.000 2.109 84 L HA -0.054 4.287 4.340 0.002 0.000 0.207 84 L C 2.035 178.646 176.870 -0.431 0.000 1.086 84 L CA 0.992 55.568 54.840 -0.440 0.000 0.760 84 L CB -0.262 41.516 42.059 -0.468 0.000 0.910 84 L HN 0.042 nan 8.230 nan 0.000 0.437 85 K N 0.592 120.919 120.400 -0.122 0.000 2.057 85 K HA -0.201 4.120 4.320 0.002 0.000 0.206 85 K C 2.128 178.716 176.600 -0.019 0.000 1.050 85 K CA 1.232 57.532 56.287 0.021 0.000 0.935 85 K CB -0.144 32.405 32.500 0.082 0.000 0.715 85 K HN 0.123 nan 8.250 nan 0.000 0.439 86 K N 0.982 121.360 120.400 -0.037 0.000 2.103 86 K HA -0.097 4.224 4.320 0.002 0.000 0.207 86 K C 1.999 178.570 176.600 -0.049 0.000 1.048 86 K CA 1.423 57.693 56.287 -0.028 0.000 0.930 86 K CB 0.063 32.553 32.500 -0.017 0.000 0.716 86 K HN 0.073 nan 8.250 nan 0.000 0.444 87 M N -0.369 119.169 119.600 -0.104 0.000 2.394 87 M HA -0.020 4.461 4.480 0.002 0.000 0.266 87 M C 0.363 176.620 176.300 -0.072 0.000 1.098 87 M CA 0.445 55.682 55.300 -0.105 0.000 1.149 87 M CB 0.214 32.713 32.600 -0.168 0.000 1.369 87 M HN 0.200 nan 8.290 nan 0.000 0.450 88 N N 0.355 118.988 118.700 -0.110 0.000 2.758 88 N HA -0.217 4.524 4.740 0.002 0.000 0.248 88 N C -1.470 174.040 175.510 -0.000 0.000 1.076 88 N CA 0.386 53.432 53.050 -0.006 0.000 0.696 88 N CB -1.191 37.342 38.487 0.077 0.000 0.979 88 N HN 0.287 nan 8.380 nan 0.000 0.550 89 F N 0.679 120.297 119.950 -0.554 0.000 2.557 89 F HA 0.529 5.057 4.527 0.002 0.000 0.316 89 F C -0.920 174.455 175.800 -0.708 0.000 1.141 89 F CA -0.814 56.927 58.000 -0.432 0.000 0.922 89 F CB 0.994 39.798 39.000 -0.325 0.000 1.194 89 F HN 0.073 nan 8.300 nan 0.000 0.443 90 Y N 3.670 123.566 120.300 -0.674 0.000 2.696 90 Y HA 0.370 4.920 4.550 0.002 0.000 0.255 90 Y C 1.133 176.678 175.900 -0.593 0.000 1.103 90 Y CA -0.333 57.474 58.100 -0.488 0.000 1.126 90 Y CB 1.101 39.411 38.460 -0.250 0.000 1.197 90 Y HN 0.871 nan 8.280 nan 0.000 0.574 91 G N 0.858 109.040 108.800 -1.029 0.000 2.153 91 G HA2 -0.311 3.650 3.960 0.002 0.000 0.252 91 G HA3 -0.311 3.650 3.960 0.002 0.000 0.252 91 G C -0.123 174.706 174.900 -0.119 0.000 0.994 91 G CA 0.227 45.050 45.100 -0.462 0.000 0.698 91 G HN 0.331 nan 8.290 nan 0.000 0.521 92 M N 1.225 120.693 119.600 -0.220 0.000 2.197 92 M HA 0.393 4.874 4.480 0.002 0.000 0.301 92 M C -2.402 174.016 176.300 0.197 0.000 0.987 92 M CA -2.021 53.323 55.300 0.073 0.000 0.921 92 M CB 2.791 35.413 32.600 0.037 0.000 1.569 92 M HN -0.041 nan 8.290 nan 0.000 0.431 93 P HA 0.575 nan 4.420 nan 0.000 0.276 93 P C -0.473 176.987 177.300 0.266 0.000 1.261 93 P CA -0.164 63.095 63.100 0.265 0.000 0.800 93 P CB 1.152 32.984 31.700 0.220 0.000 1.066 94 G N -1.225 107.705 108.800 0.217 0.000 2.703 94 G HA2 0.476 4.437 3.960 0.002 0.000 0.294 94 G HA3 0.476 4.437 3.960 0.002 0.000 0.294 94 G C -1.968 172.727 174.900 -0.342 0.000 1.451 94 G CA -0.450 44.583 45.100 -0.112 0.000 0.869 94 G HN 0.318 nan 8.290 nan 0.000 0.516 95 V N 1.511 121.083 119.914 -0.569 0.000 2.357 95 V HA 0.603 4.724 4.120 0.002 0.000 0.284 95 V C -1.022 174.735 176.094 -0.561 0.000 1.018 95 V CA -0.574 61.504 62.300 -0.369 0.000 0.841 95 V CB 0.526 32.266 31.823 -0.138 0.000 0.991 95 V HN 0.631 nan 8.190 nan 0.000 0.437 96 Y N 2.524 122.805 120.300 -0.032 0.000 2.602 96 Y HA 0.635 5.186 4.550 0.001 0.000 0.342 96 Y C 0.769 176.618 175.900 -0.085 0.000 1.029 96 Y CA -1.669 56.399 58.100 -0.054 0.000 1.080 96 Y CB 1.415 39.852 38.460 -0.040 0.000 1.284 96 Y HN 0.476 nan 8.280 nan 0.000 0.485 97 I N 1.963 122.577 120.570 0.074 0.000 6.945 97 I HA -0.439 3.732 4.170 0.002 0.000 0.126 97 I C -0.280 175.834 176.117 -0.004 0.000 1.748 97 I CA 0.327 61.610 61.300 -0.029 0.000 2.254 97 I CB -1.087 36.876 38.000 -0.061 0.000 3.408 97 I HN 0.749 nan 8.210 nan 0.000 0.230 98 N N 1.908 120.613 118.700 0.008 0.000 2.716 98 N HA -0.230 4.511 4.740 0.002 0.000 0.250 98 N C 1.073 176.634 175.510 0.084 0.000 1.033 98 N CA 1.845 54.925 53.050 0.051 0.000 0.727 98 N CB -1.197 37.382 38.487 0.152 0.000 0.950 98 N HN 1.157 nan 8.380 nan 0.000 0.541 99 G N -2.469 106.352 108.800 0.035 0.000 2.176 99 G HA2 -0.361 3.600 3.960 0.002 0.000 0.253 99 G HA3 -0.361 3.600 3.960 0.002 0.000 0.253 99 G C 0.926 175.820 174.900 -0.010 0.000 0.979 99 G CA 1.468 46.594 45.100 0.043 0.000 0.641 99 G HN 0.896 nan 8.290 nan 0.000 0.530 100 T N -1.801 112.711 114.554 -0.070 0.000 3.067 100 T HA 0.556 4.907 4.350 0.002 0.000 0.257 100 T C 0.954 175.524 174.700 -0.217 0.000 1.105 100 T CA 0.764 62.745 62.100 -0.198 0.000 1.104 100 T CB 0.368 69.116 68.868 -0.200 0.000 0.925 100 T HN 0.510 nan 8.240 nan 0.000 0.498 101 I N 1.721 122.192 120.570 -0.166 0.000 2.466 101 I HA 0.523 4.694 4.170 0.002 0.000 0.289 101 I C -1.355 174.619 176.117 -0.239 0.000 1.026 101 I CA -1.239 59.913 61.300 -0.246 0.000 1.078 101 I CB 2.521 40.394 38.000 -0.212 0.000 1.249 101 I HN -0.090 nan 8.210 nan 0.000 0.429 102 V N 6.843 126.525 119.914 -0.386 0.000 2.524 102 V HA 0.393 4.514 4.120 0.002 0.000 0.297 102 V C -1.078 174.828 176.094 -0.314 0.000 1.035 102 V CA -0.674 61.472 62.300 -0.257 0.000 0.867 102 V CB 1.727 33.435 31.823 -0.193 0.000 1.004 102 V HN 0.416 nan 8.190 nan 0.000 0.426 103 Y N 2.674 123.041 120.300 0.112 0.000 2.387 103 Y HA 0.577 5.128 4.550 0.002 0.000 0.330 103 Y C 0.569 176.559 175.900 0.150 0.000 1.133 103 Y CA -1.106 57.060 58.100 0.110 0.000 1.152 103 Y CB 1.092 39.633 38.460 0.136 0.000 1.215 103 Y HN 0.805 nan 8.280 nan 0.000 0.466 104 D N -0.101 120.497 120.400 0.331 0.000 2.478 104 D HA 0.043 4.684 4.640 0.002 0.000 0.269 104 D C 0.880 177.395 176.300 0.359 0.000 1.232 104 D CA -0.499 53.721 54.000 0.366 0.000 1.059 104 D CB 0.425 41.376 40.800 0.251 0.000 1.104 104 D HN 0.652 nan 8.370 nan 0.000 0.566 105 Q N -1.286 118.758 119.800 0.408 0.000 2.234 105 Q HA -0.082 4.259 4.340 0.002 0.000 0.206 105 Q C 1.239 177.362 176.000 0.206 0.000 0.980 105 Q CA 1.137 57.098 55.803 0.264 0.000 0.869 105 Q CB 0.017 28.886 28.738 0.218 0.000 0.912 105 Q HN 0.477 nan 8.270 nan 0.000 0.436 106 I N -1.490 119.214 120.570 0.223 0.000 3.883 106 I HA 0.217 4.388 4.170 0.002 0.000 0.326 106 I C 1.363 177.551 176.117 0.119 0.000 1.283 106 I CA 1.041 62.432 61.300 0.152 0.000 1.161 106 I CB -0.081 38.014 38.000 0.159 0.000 1.012 106 I HN 0.388 nan 8.210 nan 0.000 0.421 107 G N 0.887 109.774 108.800 0.145 0.000 2.194 107 G HA2 -0.336 3.625 3.960 0.002 0.000 0.236 107 G HA3 -0.336 3.625 3.960 0.002 0.000 0.236 107 G C 0.373 175.395 174.900 0.203 0.000 0.987 107 G CA -0.000 45.142 45.100 0.070 0.000 0.635 107 G HN 0.393 nan 8.290 nan 0.000 0.520 108 Y N 2.640 123.013 120.300 0.123 0.000 2.712 108 Y HA 0.392 4.943 4.550 0.002 0.000 0.333 108 Y C 0.907 176.905 175.900 0.163 0.000 1.225 108 Y CA 1.219 59.385 58.100 0.109 0.000 1.499 108 Y CB 0.684 39.172 38.460 0.046 0.000 1.288 108 Y HN 0.098 nan 8.280 nan 0.000 0.575 109 T N 8.909 123.194 114.554 -0.449 0.000 3.185 109 T HA 0.124 4.474 4.350 0.002 0.000 0.287 109 T C 1.518 175.949 174.700 -0.448 0.000 1.051 109 T CA -0.093 61.778 62.100 -0.382 0.000 1.051 109 T CB -0.279 68.374 68.868 -0.358 0.000 1.034 109 T HN 0.724 nan 8.240 nan 0.000 0.685 110 L N 2.195 123.335 121.223 -0.137 0.000 2.131 110 L HA 0.089 4.430 4.340 0.002 0.000 0.210 110 L C 0.543 177.264 176.870 -0.248 0.000 1.092 110 L CA 0.990 55.816 54.840 -0.025 0.000 0.759 110 L CB -0.039 42.010 42.059 -0.015 0.000 0.903 110 L HN 0.399 nan 8.230 nan 0.000 0.435 111 L N -0.949 120.043 121.223 -0.386 0.000 2.513 111 L HA 0.431 4.772 4.340 0.002 0.000 0.261 111 L C -1.762 174.884 176.870 -0.374 0.000 0.945 111 L CA -0.278 54.288 54.840 -0.457 0.000 0.848 111 L CB 2.004 43.647 42.059 -0.692 0.000 1.334 111 L HN -0.198 nan 8.230 nan 0.000 0.407 112 D N 2.655 122.877 120.400 -0.296 0.000 2.527 112 D HA 0.246 4.886 4.640 0.002 0.000 0.242 112 D C -1.275 174.896 176.300 -0.215 0.000 1.285 112 D CA -0.178 53.671 54.000 -0.252 0.000 0.886 112 D CB 0.751 41.421 40.800 -0.217 0.000 1.402 112 D HN 0.368 nan 8.370 nan 0.000 0.528 113 E N 1.254 121.298 120.200 -0.260 0.000 2.174 113 E HA 0.370 4.721 4.350 0.002 0.000 0.282 113 E C 0.262 176.730 176.600 -0.220 0.000 0.992 113 E CA -0.277 55.960 56.400 -0.271 0.000 0.803 113 E CB 1.598 30.991 29.700 -0.512 0.000 1.090 113 E HN 0.519 nan 8.360 nan 0.000 0.396 114 T N -0.571 113.890 114.554 -0.156 0.000 2.950 114 T HA 0.601 4.952 4.350 0.002 0.000 0.288 114 T C 0.723 175.370 174.700 -0.090 0.000 1.035 114 T CA -0.814 61.209 62.100 -0.128 0.000 1.028 114 T CB 0.819 69.605 68.868 -0.137 0.000 1.109 114 T HN 0.264 nan 8.240 nan 0.000 0.514 115 I N 1.829 122.360 120.570 -0.065 0.000 2.648 115 I HA 0.130 4.301 4.170 0.002 0.000 0.284 115 I C 0.569 176.693 176.117 0.012 0.000 1.153 115 I CA -0.443 60.859 61.300 0.005 0.000 1.426 115 I CB 0.271 38.323 38.000 0.087 0.000 1.381 115 I HN 0.673 nan 8.210 nan 0.000 0.571 116 E N 2.957 123.185 120.200 0.048 0.000 2.442 116 E HA -0.060 4.291 4.350 0.002 0.000 0.262 116 E C 1.305 177.960 176.600 0.092 0.000 1.004 116 E CA 0.414 56.846 56.400 0.054 0.000 0.928 116 E CB 0.326 30.064 29.700 0.065 0.000 0.937 116 E HN 0.732 nan 8.360 nan 0.000 0.446 117 T N -0.784 113.814 114.554 0.073 0.000 2.915 117 T HA -0.197 4.154 4.350 0.002 0.000 0.269 117 T C 1.113 175.909 174.700 0.159 0.000 1.071 117 T CA 1.210 63.379 62.100 0.115 0.000 1.132 117 T CB -0.145 68.764 68.868 0.069 0.000 0.878 117 T HN 0.539 nan 8.240 nan 0.000 0.479 118 D N 1.724 122.194 120.400 0.117 0.000 2.103 118 D HA -0.071 4.570 4.640 0.002 0.000 0.199 118 D C 2.157 178.536 176.300 0.133 0.000 0.978 118 D CA 0.820 54.886 54.000 0.109 0.000 0.829 118 D CB -0.941 39.907 40.800 0.081 0.000 0.981 118 D HN 0.430 nan 8.370 nan 0.000 0.464 119 V N 0.179 120.178 119.914 0.141 0.000 2.427 119 V HA -0.242 3.879 4.120 0.002 0.000 0.248 119 V C 2.419 178.599 176.094 0.144 0.000 1.051 119 V CA 1.418 63.815 62.300 0.162 0.000 1.048 119 V CB -0.995 30.913 31.823 0.141 0.000 0.666 119 V HN 0.127 nan 8.190 nan 0.000 0.456 120 Y N 1.513 121.833 120.300 0.033 0.000 2.181 120 Y HA -0.197 4.354 4.550 0.001 0.000 0.288 120 Y C 2.393 178.325 175.900 0.053 0.000 1.146 120 Y CA 1.452 59.562 58.100 0.016 0.000 1.164 120 Y CB -0.477 37.998 38.460 0.026 0.000 0.982 120 Y HN 0.151 nan 8.280 nan 0.000 0.515 121 A N 0.060 122.940 122.820 0.099 0.000 1.902 121 A HA -0.231 4.090 4.320 0.002 0.000 0.217 121 A C 2.230 179.828 177.584 0.024 0.000 1.181 121 A CA 1.816 53.877 52.037 0.039 0.000 0.623 121 A CB -0.910 18.153 19.000 0.106 0.000 0.818 121 A HN 0.621 nan 8.150 nan 0.000 0.443 122 E N -0.730 119.530 120.200 0.099 0.000 2.110 122 E HA -0.202 4.149 4.350 0.002 0.000 0.193 122 E C 1.880 178.651 176.600 0.286 0.000 0.988 122 E CA 1.318 57.835 56.400 0.194 0.000 0.804 122 E CB -0.148 29.707 29.700 0.258 0.000 0.745 122 E HN 0.479 nan 8.360 nan 0.000 0.458 123 L N 0.840 122.105 121.223 0.071 0.000 2.044 123 L HA -0.145 4.196 4.340 0.002 0.000 0.205 123 L C 2.059 178.873 176.870 -0.094 0.000 1.075 123 L CA 1.367 56.086 54.840 -0.202 0.000 0.747 123 L CB -0.408 41.319 42.059 -0.554 0.000 0.903 123 L HN 0.168 nan 8.230 nan 0.000 0.435 124 I N -0.753 119.683 120.570 -0.225 0.000 2.286 124 I HA -0.242 3.929 4.170 0.002 0.000 0.248 124 I C 2.693 178.829 176.117 0.031 0.000 1.115 124 I CA 1.453 62.679 61.300 -0.123 0.000 1.392 124 I CB -1.647 36.226 38.000 -0.212 0.000 1.065 124 I HN 0.344 nan 8.210 nan 0.000 0.418 125 S N -0.110 115.630 115.700 0.065 0.000 2.356 125 S HA -0.240 4.231 4.470 0.002 0.000 0.223 125 S C 2.180 176.872 174.600 0.154 0.000 1.032 125 S CA 1.194 59.458 58.200 0.106 0.000 1.005 125 S CB -0.416 62.851 63.200 0.112 0.000 0.867 125 S HN 0.478 nan 8.310 nan 0.000 0.449 126 Y N 1.872 122.240 120.300 0.113 0.000 2.181 126 Y HA -0.058 4.492 4.550 0.001 0.000 0.288 126 Y C 1.884 177.839 175.900 0.091 0.000 1.146 126 Y CA 1.599 59.783 58.100 0.140 0.000 1.164 126 Y CB -0.281 38.369 38.460 0.317 0.000 0.982 126 Y HN 0.225 nan 8.280 nan 0.000 0.515 127 L N -1.379 119.956 121.223 0.186 0.000 2.017 127 L HA -0.236 4.105 4.340 0.002 0.000 0.208 127 L C 2.372 179.258 176.870 0.027 0.000 1.073 127 L CA 1.184 56.074 54.840 0.084 0.000 0.745 127 L CB -0.969 41.144 42.059 0.090 0.000 0.894 127 L HN 0.093 nan 8.230 nan 0.000 0.432 128 V N 0.300 120.252 119.914 0.062 0.000 2.252 128 V HA -0.367 3.754 4.120 0.002 0.000 0.249 128 V C 2.564 178.649 176.094 -0.016 0.000 1.056 128 V CA 2.350 64.684 62.300 0.056 0.000 1.022 128 V CB -0.581 31.295 31.823 0.088 0.000 0.641 128 V HN 0.572 nan 8.190 nan 0.000 0.445 129 E N -0.119 120.048 120.200 -0.054 0.000 2.118 129 E HA -0.242 4.109 4.350 0.002 0.000 0.195 129 E C 1.680 178.177 176.600 -0.171 0.000 0.992 129 E CA 1.084 57.419 56.400 -0.108 0.000 0.804 129 E CB 0.028 29.654 29.700 -0.124 0.000 0.741 129 E HN 0.384 nan 8.360 nan 0.000 0.458 130 K N 0.645 120.890 120.400 -0.257 0.000 2.437 130 K HA 0.060 4.381 4.320 0.002 0.000 0.198 130 K C -0.290 176.250 176.600 -0.099 0.000 1.024 130 K CA 0.274 56.422 56.287 -0.232 0.000 1.148 130 K CB -0.266 32.008 32.500 -0.377 0.000 0.860 130 K HN 0.276 nan 8.250 nan 0.000 0.515 131 N N 0.441 119.105 118.700 -0.060 0.000 2.758 131 N HA -0.187 4.554 4.740 0.002 0.000 0.248 131 N C 0.150 175.667 175.510 0.012 0.000 1.076 131 N CA 0.234 53.273 53.050 -0.019 0.000 0.696 131 N CB -1.338 37.136 38.487 -0.022 0.000 0.979 131 N HN 0.166 nan 8.380 nan 0.000 0.550 132 L N -1.164 120.074 121.223 0.026 0.000 2.817 132 L HA 0.199 4.540 4.340 0.002 0.000 0.248 132 L C 1.685 178.607 176.870 0.087 0.000 1.133 132 L CA -0.064 54.807 54.840 0.051 0.000 0.935 132 L CB 0.509 42.594 42.059 0.043 0.000 1.266 132 L HN 0.102 nan 8.230 nan 0.000 0.535 133 V N 0.365 120.358 119.914 0.131 0.000 2.490 133 V HA -0.227 3.894 4.120 0.002 0.000 0.250 133 V C 1.819 178.060 176.094 0.246 0.000 1.061 133 V CA 1.489 63.931 62.300 0.237 0.000 1.064 133 V CB -0.502 31.515 31.823 0.325 0.000 0.670 133 V HN 0.521 nan 8.190 nan 0.000 0.461 134 N N 0.949 119.748 118.700 0.166 0.000 2.571 134 N HA -0.080 4.661 4.740 0.002 0.000 0.189 134 N C 1.284 176.889 175.510 0.159 0.000 1.154 134 N CA 0.633 53.770 53.050 0.145 0.000 0.907 134 N CB -0.019 38.517 38.487 0.081 0.000 0.977 134 N HN 0.806 nan 8.380 nan 0.000 0.449 135 Q N -1.780 118.114 119.800 0.156 0.000 2.089 135 Q HA 0.248 4.588 4.340 0.002 0.000 0.248 135 Q C -0.702 175.317 176.000 0.032 0.000 0.828 135 Q CA -0.301 55.599 55.803 0.162 0.000 1.102 135 Q CB 0.046 28.899 28.738 0.191 0.000 1.221 135 Q HN -0.180 nan 8.270 nan 0.000 0.455 136 T N 1.734 116.328 114.554 0.067 0.000 2.797 136 T HA 0.555 4.906 4.350 0.002 0.000 0.279 136 T C -0.263 174.426 174.700 -0.018 0.000 0.991 136 T CA -0.380 61.675 62.100 -0.075 0.000 0.979 136 T CB 1.299 70.030 68.868 -0.228 0.000 0.943 136 T HN 0.200 nan 8.240 nan 0.000 0.444 137 I N 3.071 123.581 120.570 -0.100 0.000 2.359 137 I HA 0.392 4.563 4.170 0.002 0.000 0.294 137 I C -0.768 175.288 176.117 -0.100 0.000 0.987 137 I CA -0.707 60.597 61.300 0.006 0.000 1.225 137 I CB 1.000 38.994 38.000 -0.010 0.000 1.366 137 I HN 0.554 nan 8.210 nan 0.000 0.466 138 F N 4.557 124.526 119.950 0.031 0.000 2.361 138 F HA 0.349 4.877 4.527 0.001 0.000 0.364 138 F C 0.454 176.292 175.800 0.064 0.000 1.117 138 F CA -0.536 57.543 58.000 0.133 0.000 1.071 138 F CB 0.559 39.697 39.000 0.229 0.000 1.188 138 F HN 0.383 nan 8.300 nan 0.000 0.464 139 H N 3.300 122.504 119.070 0.223 0.000 2.556 139 H HA 0.413 4.970 4.556 0.001 0.000 0.310 139 H C -0.540 174.854 175.328 0.110 0.000 1.057 139 H CA -0.656 55.469 56.048 0.129 0.000 1.264 139 H CB 1.661 31.445 29.762 0.038 0.000 1.404 139 H HN 0.456 nan 8.280 nan 0.000 0.462 140 R N 1.974 122.608 120.500 0.223 0.000 2.476 140 R HA 0.384 4.725 4.340 0.002 0.000 0.305 140 R C 0.636 176.974 176.300 0.063 0.000 0.965 140 R CA 0.398 56.561 56.100 0.106 0.000 0.867 140 R CB 0.816 31.146 30.300 0.050 0.000 1.176 140 R HN 0.911 nan 8.270 nan 0.000 0.447 141 G N 3.261 112.070 108.800 0.015 0.000 2.596 141 G HA2 -0.316 3.645 3.960 0.002 0.000 0.304 141 G HA3 -0.316 3.645 3.960 0.002 0.000 0.304 141 G C 0.048 174.950 174.900 0.005 0.000 1.189 141 G CA 0.420 45.518 45.100 -0.003 0.000 0.986 141 G HN 0.583 nan 8.290 nan 0.000 0.548 142 E N 1.355 121.548 120.200 -0.013 0.000 2.465 142 E HA 0.365 4.716 4.350 0.002 0.000 0.195 142 E C 0.505 177.063 176.600 -0.070 0.000 1.028 142 E CA 0.550 56.922 56.400 -0.046 0.000 0.899 142 E CB 0.620 30.279 29.700 -0.067 0.000 1.032 142 E HN 0.333 nan 8.360 nan 0.000 0.468 143 S N 1.290 116.941 115.700 -0.082 0.000 2.607 143 S HA 0.571 5.042 4.470 0.002 0.000 0.303 143 S C -0.132 174.270 174.600 -0.329 0.000 1.086 143 S CA -0.917 57.141 58.200 -0.237 0.000 0.995 143 S CB 1.454 64.485 63.200 -0.280 0.000 1.084 143 S HN 0.335 nan 8.310 nan 0.000 0.507 144 N N -0.566 117.774 118.700 -0.599 0.000 2.396 144 N HA 0.601 5.342 4.740 0.002 0.000 0.275 144 N C -2.135 172.952 175.510 -0.705 0.000 1.218 144 N CA -0.742 51.938 53.050 -0.617 0.000 0.812 144 N CB 0.757 38.857 38.487 -0.646 0.000 1.592 144 N HN 0.520 nan 8.380 nan 0.000 0.480 145 Y N -0.502 119.797 120.300 -0.002 0.000 2.512 145 Y HA 0.688 5.239 4.550 0.002 0.000 0.348 145 Y C -0.182 175.808 175.900 0.151 0.000 0.990 145 Y CA -1.175 56.965 58.100 0.067 0.000 1.033 145 Y CB 2.060 40.561 38.460 0.068 0.000 1.259 145 Y HN 0.584 nan 8.280 nan 0.000 0.461 146 V N -1.962 118.106 119.914 0.256 0.000 3.102 146 V HA 0.714 4.835 4.120 0.002 0.000 0.312 146 V C -0.318 175.867 176.094 0.151 0.000 1.135 146 V CA -0.849 61.597 62.300 0.243 0.000 1.022 146 V CB 1.605 33.543 31.823 0.192 0.000 1.056 146 V HN 0.772 nan 8.190 nan 0.000 0.436 147 T N 0.228 114.872 114.554 0.150 0.000 2.849 147 T HA 0.237 4.588 4.350 0.002 0.000 0.284 147 T C 1.126 175.879 174.700 0.089 0.000 1.004 147 T CA 0.603 62.760 62.100 0.095 0.000 1.021 147 T CB 1.199 70.155 68.868 0.146 0.000 1.013 147 T HN 1.143 nan 8.240 nan 0.000 0.527 148 E N 0.987 121.228 120.200 0.068 0.000 2.204 148 E HA -0.141 4.210 4.350 0.002 0.000 0.194 148 E C 0.565 177.191 176.600 0.043 0.000 0.989 148 E CA 1.276 57.706 56.400 0.050 0.000 0.824 148 E CB 0.008 29.729 29.700 0.036 0.000 0.756 148 E HN 0.516 nan 8.360 nan 0.000 0.477 149 D N 0.877 121.306 120.400 0.048 0.000 2.328 149 D HA -0.000 4.641 4.640 0.002 0.000 0.226 149 D C -0.135 176.187 176.300 0.037 0.000 1.066 149 D CA 0.117 54.134 54.000 0.029 0.000 0.861 149 D CB -0.275 40.533 40.800 0.013 0.000 0.912 149 D HN 0.116 nan 8.370 nan 0.000 0.521 150 N N 1.370 120.109 118.700 0.065 0.000 2.430 150 N HA 0.010 4.751 4.740 0.002 0.000 0.265 150 N C 0.826 176.355 175.510 0.031 0.000 1.100 150 N CA 0.079 53.176 53.050 0.079 0.000 0.961 150 N CB 0.897 39.467 38.487 0.138 0.000 1.075 150 N HN -0.062 nan 8.380 nan 0.000 0.478 151 K N 2.870 123.236 120.400 -0.057 0.000 2.228 151 K HA -0.057 4.264 4.320 0.002 0.000 0.202 151 K C 0.122 176.630 176.600 -0.153 0.000 1.051 151 K CA 0.969 57.160 56.287 -0.161 0.000 0.960 151 K CB 0.157 32.467 32.500 -0.317 0.000 0.743 151 K HN 0.543 nan 8.250 nan 0.000 0.458 152 Y N 0.191 120.511 120.300 0.034 0.000 2.881 152 Y HA 0.204 4.755 4.550 0.001 0.000 0.369 152 Y C 1.316 177.287 175.900 0.119 0.000 1.066 152 Y CA -0.605 57.531 58.100 0.060 0.000 1.616 152 Y CB -0.281 38.114 38.460 -0.107 0.000 1.436 152 Y HN 0.034 nan 8.280 nan 0.000 0.505 153 A N -0.314 122.631 122.820 0.208 0.000 2.014 153 A HA -0.165 4.156 4.320 0.002 0.000 0.218 153 A C 1.798 179.489 177.584 0.180 0.000 1.163 153 A CA 1.665 53.806 52.037 0.172 0.000 0.652 153 A CB -0.137 18.930 19.000 0.112 0.000 0.808 153 A HN 0.427 nan 8.150 nan 0.000 0.449 154 D N -1.737 118.779 120.400 0.194 0.000 2.328 154 D HA 0.024 4.665 4.640 0.002 0.000 0.226 154 D C 1.070 177.496 176.300 0.211 0.000 1.066 154 D CA -0.235 53.862 54.000 0.163 0.000 0.861 154 D CB -0.364 40.509 40.800 0.121 0.000 0.912 154 D HN 0.302 nan 8.370 nan 0.000 0.521 155 F N 0.834 120.866 119.950 0.136 0.000 2.051 155 F HA -0.058 4.470 4.527 0.002 0.000 0.296 155 F C 1.862 177.754 175.800 0.154 0.000 1.122 155 F CA 1.395 59.483 58.000 0.146 0.000 1.201 155 F CB -0.304 38.781 39.000 0.142 0.000 0.978 155 F HN -0.042 nan 8.300 nan 0.000 0.472 156 L N -0.048 121.289 121.223 0.190 0.000 2.127 156 L HA -0.244 4.097 4.340 0.002 0.000 0.211 156 L C 2.571 179.480 176.870 0.064 0.000 1.089 156 L CA 1.669 56.598 54.840 0.149 0.000 0.757 156 L CB -0.805 41.353 42.059 0.165 0.000 0.899 156 L HN 0.370 nan 8.230 nan 0.000 0.434 157 Q N 0.342 120.170 119.800 0.046 0.000 2.020 157 Q HA -0.180 4.161 4.340 0.002 0.000 0.198 157 Q C 2.204 178.200 176.000 -0.007 0.000 0.974 157 Q CA 1.255 57.076 55.803 0.029 0.000 0.829 157 Q CB 0.199 28.962 28.738 0.040 0.000 0.894 157 Q HN 0.422 nan 8.270 nan 0.000 0.433 158 K N -0.201 120.178 120.400 -0.035 0.000 2.025 158 K HA -0.072 4.249 4.320 0.002 0.000 0.207 158 K C 2.178 178.680 176.600 -0.164 0.000 1.049 158 K CA 1.139 57.388 56.287 -0.063 0.000 0.933 158 K CB -0.044 32.440 32.500 -0.026 0.000 0.714 158 K HN 0.312 nan 8.250 nan 0.000 0.438 159 M N -0.525 118.854 119.600 -0.367 0.000 2.193 159 M HA -0.065 4.416 4.480 0.002 0.000 0.265 159 M C 0.919 176.800 176.300 -0.698 0.000 1.071 159 M CA 1.600 56.483 55.300 -0.695 0.000 1.140 159 M CB -0.027 31.762 32.600 -1.352 0.000 1.369 159 M HN 0.106 nan 8.290 nan 0.000 0.423 160 Y N -0.453 119.757 120.300 -0.148 0.000 2.612 160 Y HA 0.261 4.812 4.550 0.002 0.000 0.250 160 Y C 0.750 176.594 175.900 -0.094 0.000 1.175 160 Y CA -0.494 57.524 58.100 -0.137 0.000 1.205 160 Y CB 0.107 38.442 38.460 -0.209 0.000 1.201 160 Y HN 0.137 nan 8.280 nan 0.000 0.532 161 S N 0.608 116.363 115.700 0.092 0.000 3.749 161 S HA -0.233 4.238 4.470 0.002 0.000 0.348 161 S C 0.175 174.816 174.600 0.068 0.000 1.045 161 S CA 0.955 59.219 58.200 0.108 0.000 1.051 161 S CB -1.271 62.062 63.200 0.222 0.000 0.898 161 S HN 0.674 nan 8.310 nan 0.000 0.472 162 E N 0.376 120.605 120.200 0.048 0.000 2.469 162 E HA 0.480 4.831 4.350 0.002 0.000 0.246 162 E C 0.058 176.673 176.600 0.024 0.000 0.969 162 E CA -1.019 55.396 56.400 0.025 0.000 0.881 162 E CB 0.569 30.283 29.700 0.024 0.000 1.320 162 E HN 0.287 nan 8.360 nan 0.000 0.421 163 N N 0.873 119.579 118.700 0.009 0.000 2.515 163 N HA 0.200 4.941 4.740 0.002 0.000 0.279 163 N C -0.703 174.813 175.510 0.011 0.000 1.164 163 N CA -0.141 52.913 53.050 0.005 0.000 0.982 163 N CB 0.700 39.179 38.487 -0.013 0.000 1.170 163 N HN 0.280 nan 8.380 nan 0.000 0.474 164 R N 0.404 120.914 120.500 0.017 0.000 2.698 164 R HA 0.076 4.417 4.340 0.002 0.000 0.266 164 R C 0.384 176.687 176.300 0.004 0.000 1.026 164 R CA 0.147 56.264 56.100 0.028 0.000 1.102 164 R CB 0.206 30.525 30.300 0.032 0.000 0.978 164 R HN 0.498 nan 8.270 nan 0.000 0.436 165 S N 2.096 117.806 115.700 0.017 0.000 2.584 165 S HA 0.123 4.594 4.470 0.002 0.000 0.270 165 S C 0.737 175.324 174.600 -0.022 0.000 1.346 165 S CA -0.462 57.721 58.200 -0.028 0.000 1.018 165 S CB 0.422 63.630 63.200 0.012 0.000 0.899 165 S HN 0.344 nan 8.310 nan 0.000 0.542 166 I N 2.099 122.625 120.570 -0.074 0.000 2.471 166 I HA 0.171 4.342 4.170 0.002 0.000 0.286 166 I C -0.189 175.985 176.117 0.095 0.000 1.079 166 I CA 0.031 61.334 61.300 0.005 0.000 1.398 166 I CB 0.123 38.120 38.000 -0.004 0.000 1.403 166 I HN 0.420 nan 8.210 nan 0.000 0.530 167 I N 7.705 128.327 120.570 0.087 0.000 2.365 167 I HA 0.400 4.571 4.170 0.002 0.000 0.291 167 I C 0.103 176.273 176.117 0.088 0.000 1.004 167 I CA -0.348 61.006 61.300 0.090 0.000 1.311 167 I CB 0.737 38.776 38.000 0.066 0.000 1.401 167 I HN 0.497 nan 8.210 nan 0.000 0.491 168 I N 2.194 122.808 120.570 0.073 0.000 2.969 168 I HA 0.643 4.814 4.170 0.002 0.000 0.307 168 I C -0.417 175.697 176.117 -0.006 0.000 1.149 168 I CA -1.327 59.989 61.300 0.026 0.000 1.008 168 I CB 1.830 39.831 38.000 0.000 0.000 1.232 168 I HN 0.368 nan 8.210 nan 0.000 0.435 169 R N 2.053 122.539 120.500 -0.024 0.000 2.694 169 R HA 0.141 4.482 4.340 0.002 0.000 0.268 169 R C 1.219 177.498 176.300 -0.036 0.000 1.061 169 R CA 0.302 56.396 56.100 -0.011 0.000 1.133 169 R CB 0.050 30.341 30.300 -0.015 0.000 1.020 169 R HN 0.772 nan 8.270 nan 0.000 0.475 170 H N 3.384 122.404 119.070 -0.083 0.000 2.387 170 H HA -0.158 4.399 4.556 0.001 0.000 0.299 170 H C 0.972 176.223 175.328 -0.128 0.000 1.090 170 H CA 2.253 58.241 56.048 -0.099 0.000 1.332 170 H CB 0.317 30.046 29.762 -0.056 0.000 1.386 170 H HN 0.695 nan 8.280 nan 0.000 0.516 171 N N 1.036 119.714 118.700 -0.036 0.000 2.309 171 N HA -0.150 4.591 4.740 0.002 0.000 0.182 171 N C 1.437 176.820 175.510 -0.211 0.000 1.018 171 N CA 1.095 54.087 53.050 -0.097 0.000 0.876 171 N CB -0.386 38.080 38.487 -0.035 0.000 0.972 171 N HN 0.523 nan 8.380 nan 0.000 0.434 172 E N 0.389 120.443 120.200 -0.244 0.000 2.072 172 E HA -0.074 4.277 4.350 0.002 0.000 0.190 172 E C 2.134 178.368 176.600 -0.610 0.000 0.982 172 E CA 0.702 56.882 56.400 -0.368 0.000 0.803 172 E CB -0.167 29.365 29.700 -0.280 0.000 0.755 172 E HN 0.247 nan 8.360 nan 0.000 0.453 173 M N 1.083 120.360 119.600 -0.537 0.000 2.082 173 M HA -0.186 4.295 4.480 0.002 0.000 0.258 173 M C 1.904 177.895 176.300 -0.515 0.000 1.069 173 M CA 1.685 56.613 55.300 -0.619 0.000 1.102 173 M CB -0.361 31.844 32.600 -0.658 0.000 1.336 173 M HN 0.146 nan 8.290 nan 0.000 0.404 174 L N -0.171 120.794 121.223 -0.430 0.000 2.549 174 L HA -0.148 4.193 4.340 0.002 0.000 0.229 174 L C 2.136 178.894 176.870 -0.188 0.000 1.158 174 L CA 0.619 55.306 54.840 -0.254 0.000 0.842 174 L CB -0.570 41.361 42.059 -0.215 0.000 0.952 174 L HN 0.291 nan 8.230 nan 0.000 0.452 175 K N -0.780 119.424 120.400 -0.327 0.000 2.365 175 K HA -0.029 4.292 4.320 0.002 0.000 0.197 175 K C -0.299 176.221 176.600 -0.133 0.000 1.042 175 K CA 0.286 56.414 56.287 -0.265 0.000 0.987 175 K CB 0.276 32.554 32.500 -0.369 0.000 0.779 175 K HN 0.017 nan 8.250 nan 0.000 0.484 176 Y N 0.726 120.969 120.300 -0.094 0.000 2.350 176 Y HA 0.202 4.753 4.550 0.001 0.000 0.340 176 Y C 0.858 176.745 175.900 -0.021 0.000 1.006 176 Y CA -0.990 57.051 58.100 -0.099 0.000 1.166 176 Y CB 1.066 39.421 38.460 -0.174 0.000 1.168 176 Y HN -0.190 nan 8.280 nan 0.000 0.502 177 R N 0.838 121.389 120.500 0.084 0.000 2.317 177 R HA 0.142 4.483 4.340 0.002 0.000 0.208 177 R C 0.170 176.319 176.300 -0.253 0.000 0.914 177 R CA 0.153 56.279 56.100 0.044 0.000 1.060 177 R CB 0.315 30.640 30.300 0.042 0.000 1.015 177 R HN 0.648 nan 8.270 nan 0.000 0.498 178 T N -0.444 113.757 114.554 -0.587 0.000 2.775 178 T HA 0.525 4.876 4.350 0.002 0.000 0.320 178 T C -1.649 172.593 174.700 -0.763 0.000 1.597 178 T CA -0.600 60.895 62.100 -1.009 0.000 1.022 178 T CB 1.195 69.806 68.868 -0.428 0.000 1.485 178 T HN -0.184 nan 8.240 nan 0.000 0.494 179 M N 2.333 121.566 119.600 -0.612 0.000 2.593 179 M HA 0.435 4.916 4.480 0.002 0.000 0.290 179 M C 0.708 176.953 176.300 -0.092 0.000 1.244 179 M CA -0.661 54.538 55.300 -0.169 0.000 0.857 179 M CB 1.590 34.245 32.600 0.091 0.000 1.738 179 M HN 0.692 nan 8.290 nan 0.000 0.461 180 N N 0.861 119.541 118.700 -0.033 0.000 2.142 180 N HA -0.058 4.682 4.740 0.002 0.000 0.186 180 N C 0.008 175.516 175.510 -0.003 0.000 1.023 180 N CA 1.275 54.301 53.050 -0.040 0.000 0.852 180 N CB 0.338 38.801 38.487 -0.041 0.000 0.998 180 N HN 0.431 nan 8.380 nan 0.000 0.424 181 K N -0.287 120.151 120.400 0.062 0.000 2.532 181 K HA 0.418 4.739 4.320 0.002 0.000 0.265 181 K C -1.950 174.719 176.600 0.114 0.000 0.948 181 K CA -0.549 55.774 56.287 0.060 0.000 0.842 181 K CB 1.193 33.685 32.500 -0.012 0.000 1.392 181 K HN -0.133 nan 8.250 nan 0.000 0.436 182 L N 4.020 125.263 121.223 0.033 0.000 2.333 182 L HA 0.541 4.882 4.340 0.002 0.000 0.280 182 L C -0.449 176.404 176.870 -0.029 0.000 1.004 182 L CA -0.867 53.935 54.840 -0.063 0.000 0.820 182 L CB 1.889 43.835 42.059 -0.187 0.000 1.247 182 L HN 0.692 nan 8.230 nan 0.000 0.416 183 M N 4.905 124.503 119.600 -0.002 0.000 2.205 183 M HA 0.532 5.013 4.480 0.002 0.000 0.344 183 M C -1.234 175.018 176.300 -0.081 0.000 1.085 183 M CA -0.322 54.978 55.300 -0.001 0.000 1.001 183 M CB 1.233 33.877 32.600 0.073 0.000 1.626 183 M HN 0.478 nan 8.290 nan 0.000 0.442 184 I N 5.970 126.502 120.570 -0.063 0.000 2.330 184 I HA 0.265 4.435 4.170 0.002 0.000 0.286 184 I C -0.604 175.447 176.117 -0.109 0.000 1.025 184 I CA -0.950 60.303 61.300 -0.079 0.000 1.197 184 I CB 1.192 39.176 38.000 -0.028 0.000 1.358 184 I HN 0.384 nan 8.210 nan 0.000 0.467 185 V N 7.938 127.673 119.914 -0.298 0.000 2.439 185 V HA 0.227 4.348 4.120 0.002 0.000 0.271 185 V C 0.305 176.244 176.094 -0.259 0.000 1.040 185 V CA 0.034 61.970 62.300 -0.607 0.000 1.002 185 V CB 0.552 31.580 31.823 -1.324 0.000 1.000 185 V HN 0.489 nan 8.190 nan 0.000 0.477 186 L N 3.870 125.155 121.223 0.104 0.000 2.333 186 L HA 0.563 4.904 4.340 0.002 0.000 0.269 186 L C 0.241 177.184 176.870 0.123 0.000 1.010 186 L CA -0.750 54.151 54.840 0.102 0.000 0.818 186 L CB 1.770 43.891 42.059 0.103 0.000 1.306 186 L HN 0.509 nan 8.230 nan 0.000 0.430 187 D N 3.144 123.612 120.400 0.113 0.000 2.389 187 D HA 0.057 4.698 4.640 0.002 0.000 0.247 187 D C -1.687 174.651 176.300 0.064 0.000 1.128 187 D CA -1.397 52.671 54.000 0.113 0.000 0.884 187 D CB 1.827 42.692 40.800 0.109 0.000 1.194 187 D HN 0.260 nan 8.370 nan 0.000 0.441 188 P HA -0.093 nan 4.420 nan 0.000 0.221 188 P C 0.810 178.119 177.300 0.014 0.000 1.145 188 P CA 0.693 63.799 63.100 0.011 0.000 0.795 188 P CB 0.228 31.935 31.700 0.011 0.000 0.775 189 S N -0.253 115.464 115.700 0.029 0.000 2.650 189 S HA -0.010 4.461 4.470 0.002 0.000 0.219 189 S C 1.433 176.050 174.600 0.027 0.000 0.960 189 S CA 0.318 58.533 58.200 0.025 0.000 0.925 189 S CB -0.495 62.722 63.200 0.029 0.000 0.775 189 S HN 0.522 nan 8.310 nan 0.000 0.525 190 E N -0.676 119.544 120.200 0.033 0.000 2.536 190 E HA 0.269 4.619 4.350 0.002 0.000 0.220 190 E C 1.408 178.029 176.600 0.034 0.000 0.876 190 E CA 0.155 56.577 56.400 0.036 0.000 1.190 190 E CB -0.399 29.328 29.700 0.045 0.000 1.191 190 E HN 0.087 nan 8.360 nan 0.000 0.557 191 S N 1.709 117.424 115.700 0.025 0.000 2.401 191 S HA -0.250 4.221 4.470 0.002 0.000 0.236 191 S C 1.812 176.425 174.600 0.022 0.000 1.058 191 S CA 2.133 60.344 58.200 0.018 0.000 1.151 191 S CB -0.215 62.977 63.200 -0.013 0.000 1.049 191 S HN 0.264 nan 8.310 nan 0.000 0.432 192 K N -0.356 120.052 120.400 0.014 0.000 2.063 192 K HA -0.083 4.238 4.320 0.002 0.000 0.208 192 K C 2.323 178.939 176.600 0.026 0.000 1.048 192 K CA 1.721 58.016 56.287 0.014 0.000 0.928 192 K CB -0.391 32.113 32.500 0.007 0.000 0.713 192 K HN 0.350 nan 8.250 nan 0.000 0.442 193 T N 0.564 115.137 114.554 0.031 0.000 2.851 193 T HA -0.052 4.299 4.350 0.002 0.000 0.262 193 T C 1.969 176.704 174.700 0.059 0.000 1.043 193 T CA 0.770 62.893 62.100 0.040 0.000 1.140 193 T CB -0.002 68.887 68.868 0.035 0.000 0.872 193 T HN -0.072 nan 8.240 nan 0.000 0.446 194 V N 1.519 121.472 119.914 0.065 0.000 2.358 194 V HA -0.101 4.020 4.120 0.002 0.000 0.246 194 V C 2.356 178.514 176.094 0.107 0.000 1.047 194 V CA 1.437 63.794 62.300 0.095 0.000 1.035 194 V CB -0.527 31.347 31.823 0.085 0.000 0.658 194 V HN 0.470 nan 8.190 nan 0.000 0.452 195 I N 0.470 121.084 120.570 0.072 0.000 2.252 195 I HA -0.119 4.052 4.170 0.002 0.000 0.245 195 I C 2.623 178.771 176.117 0.050 0.000 1.102 195 I CA 1.533 62.868 61.300 0.059 0.000 1.385 195 I CB -0.975 37.050 38.000 0.042 0.000 1.064 195 I HN 0.401 nan 8.210 nan 0.000 0.414 196 G N 1.149 109.976 108.800 0.045 0.000 2.469 196 G HA2 -0.270 3.691 3.960 0.002 0.000 0.219 196 G HA3 -0.270 3.691 3.960 0.002 0.000 0.219 196 G C 1.471 176.398 174.900 0.045 0.000 1.150 196 G CA 0.887 46.009 45.100 0.036 0.000 0.763 196 G HN 0.310 nan 8.290 nan 0.000 0.561 197 N N 0.075 118.823 118.700 0.080 0.000 2.216 197 N HA -0.045 4.696 4.740 0.002 0.000 0.183 197 N C 2.103 177.671 175.510 0.096 0.000 1.017 197 N CA 0.815 53.935 53.050 0.117 0.000 0.861 197 N CB -0.273 38.331 38.487 0.194 0.000 0.986 197 N HN 0.275 nan 8.380 nan 0.000 0.428 198 L N 2.011 123.297 121.223 0.104 0.000 2.056 198 L HA -0.074 4.267 4.340 0.002 0.000 0.207 198 L C 2.025 178.903 176.870 0.014 0.000 1.078 198 L CA 1.678 56.526 54.840 0.013 0.000 0.749 198 L CB -0.335 41.772 42.059 0.081 0.000 0.901 198 L HN -0.033 nan 8.230 nan 0.000 0.433 199 K N -0.540 119.869 120.400 0.015 0.000 2.032 199 K HA -0.239 4.082 4.320 0.002 0.000 0.209 199 K C 2.019 178.607 176.600 -0.021 0.000 1.048 199 K CA 2.022 58.310 56.287 0.001 0.000 0.927 199 K CB -0.225 32.273 32.500 -0.003 0.000 0.712 199 K HN 0.662 nan 8.250 nan 0.000 0.441 200 Q N 0.608 120.388 119.800 -0.034 0.000 2.297 200 Q HA -0.136 4.205 4.340 0.002 0.000 0.204 200 Q C 1.820 177.742 176.000 -0.130 0.000 0.962 200 Q CA 1.237 57.005 55.803 -0.058 0.000 0.879 200 Q CB -0.022 28.695 28.738 -0.035 0.000 0.947 200 Q HN 0.004 nan 8.270 nan 0.000 0.462 201 K N 0.982 121.256 120.400 -0.210 0.000 2.044 201 K HA -0.027 4.294 4.320 0.002 0.000 0.204 201 K C 0.293 176.483 176.600 -0.685 0.000 1.049 201 K CA 1.066 57.064 56.287 -0.482 0.000 0.945 201 K CB 0.034 32.077 32.500 -0.762 0.000 0.724 201 K HN 0.256 nan 8.250 nan 0.000 0.440 202 F N 1.588 121.412 119.950 -0.211 0.000 2.850 202 F HA 0.350 4.877 4.527 0.001 0.000 0.306 202 F C -0.040 175.694 175.800 -0.110 0.000 1.162 202 F CA -0.656 57.251 58.000 -0.154 0.000 1.327 202 F CB 0.285 39.181 39.000 -0.173 0.000 0.953 202 F HN -0.196 nan 8.300 nan 0.000 0.507 203 K N 1.106 121.496 120.400 -0.015 0.000 2.451 203 K HA -0.030 4.291 4.320 0.002 0.000 0.280 203 K C 0.413 177.007 176.600 -0.009 0.000 1.020 203 K CA 0.435 56.711 56.287 -0.018 0.000 1.008 203 K CB 0.086 32.562 32.500 -0.040 0.000 0.917 203 K HN 0.413 nan 8.250 nan 0.000 0.478 204 N N 2.571 121.268 118.700 -0.004 0.000 2.714 204 N HA -0.219 4.522 4.740 0.002 0.000 0.250 204 N C -0.557 174.966 175.510 0.021 0.000 1.117 204 N CA 1.489 54.539 53.050 0.000 0.000 0.719 204 N CB -0.591 37.892 38.487 -0.007 0.000 1.081 204 N HN 0.631 nan 8.380 nan 0.000 0.557 205 K N -0.903 119.527 120.400 0.051 0.000 2.538 205 K HA 0.371 4.692 4.320 0.002 0.000 0.215 205 K C -0.301 176.348 176.600 0.082 0.000 1.345 205 K CA 0.311 56.652 56.287 0.090 0.000 0.985 205 K CB 1.161 33.754 32.500 0.156 0.000 1.116 205 K HN 0.060 nan 8.250 nan 0.000 0.582 206 L N 0.766 122.017 121.223 0.048 0.000 2.466 206 L HA 0.318 4.659 4.340 0.002 0.000 0.258 206 L C -0.799 176.029 176.870 -0.070 0.000 0.973 206 L CA -0.886 53.943 54.840 -0.017 0.000 0.826 206 L CB 2.489 44.499 42.059 -0.082 0.000 1.372 206 L HN -0.136 nan 8.230 nan 0.000 0.409 207 T N 3.228 117.719 114.554 -0.103 0.000 2.799 207 T HA 0.470 4.821 4.350 0.002 0.000 0.296 207 T C -0.216 174.294 174.700 -0.317 0.000 0.947 207 T CA 0.266 62.218 62.100 -0.246 0.000 1.141 207 T CB -0.070 68.665 68.868 -0.221 0.000 0.891 207 T HN 0.183 nan 8.240 nan 0.000 0.533 208 I N 4.536 124.867 120.570 -0.398 0.000 2.420 208 I HA 0.390 4.561 4.170 0.002 0.000 0.282 208 I C -0.580 175.325 176.117 -0.354 0.000 1.019 208 I CA -0.513 60.616 61.300 -0.284 0.000 1.130 208 I CB 0.801 38.719 38.000 -0.136 0.000 1.262 208 I HN 0.443 nan 8.210 nan 0.000 0.454 209 F N 3.132 123.087 119.950 0.008 0.000 2.399 209 F HA 0.590 5.119 4.527 0.002 0.000 0.328 209 F C 0.838 176.649 175.800 0.018 0.000 1.084 209 F CA -0.642 57.365 58.000 0.013 0.000 1.053 209 F CB 1.561 40.570 39.000 0.015 0.000 1.209 209 F HN 0.210 nan 8.300 nan 0.000 0.502 210 T N 1.167 115.868 114.554 0.244 0.000 2.794 210 T HA 0.432 4.783 4.350 0.002 0.000 0.280 210 T C -0.030 174.746 174.700 0.127 0.000 0.987 210 T CA -0.669 61.514 62.100 0.138 0.000 0.993 210 T CB 1.128 70.045 68.868 0.081 0.000 0.939 210 T HN 0.491 nan 8.240 nan 0.000 0.449 211 T N 1.848 116.472 114.554 0.116 0.000 2.847 211 T HA 0.185 4.536 4.350 0.002 0.000 0.279 211 T C 0.949 175.717 174.700 0.113 0.000 0.984 211 T CA -0.581 61.599 62.100 0.133 0.000 0.988 211 T CB 0.621 69.607 68.868 0.195 0.000 1.040 211 T HN 0.625 nan 8.240 nan 0.000 0.528 212 Y N 1.746 122.074 120.300 0.046 0.000 2.114 212 Y HA -0.262 4.289 4.550 0.002 0.000 0.282 212 Y C 1.964 177.866 175.900 0.002 0.000 1.165 212 Y CA 1.943 60.062 58.100 0.032 0.000 1.148 212 Y CB -0.346 38.147 38.460 0.056 0.000 0.972 212 Y HN 0.549 nan 8.280 nan 0.000 0.504 213 N N -0.310 118.485 118.700 0.159 0.000 2.521 213 N HA 0.119 4.860 4.740 0.002 0.000 0.188 213 N C 0.973 176.270 175.510 -0.355 0.000 1.146 213 N CA 1.118 54.125 53.050 -0.072 0.000 0.893 213 N CB 0.230 38.744 38.487 0.046 0.000 0.975 213 N HN 0.553 nan 8.380 nan 0.000 0.451 214 G N -0.687 107.946 108.800 -0.277 0.000 2.148 214 G HA2 -0.220 3.741 3.960 0.002 0.000 0.203 214 G HA3 -0.220 3.741 3.960 0.002 0.000 0.203 214 G C -0.278 174.519 174.900 -0.171 0.000 0.993 214 G CA -0.427 44.548 45.100 -0.208 0.000 0.661 214 G HN 0.357 nan 8.290 nan 0.000 0.518 215 H N 0.199 119.306 119.070 0.063 0.000 2.544 215 H HA 0.712 5.269 4.556 0.002 0.000 0.365 215 H C 0.623 175.975 175.328 0.040 0.000 1.268 215 H CA 0.398 56.466 56.048 0.033 0.000 1.400 215 H CB 1.374 31.166 29.762 0.051 0.000 1.538 215 H HN 0.632 nan 8.280 nan 0.000 0.597 216 A N 1.093 124.006 122.820 0.156 0.000 2.318 216 A HA 0.353 4.674 4.320 0.002 0.000 0.317 216 A C -0.251 177.377 177.584 0.074 0.000 1.159 216 A CA -0.665 51.428 52.037 0.094 0.000 0.799 216 A CB 0.733 19.765 19.000 0.054 0.000 1.194 216 A HN 0.717 nan 8.150 nan 0.000 0.479 217 E N 1.720 121.979 120.200 0.098 0.000 2.092 217 E HA 0.455 4.806 4.350 0.002 0.000 0.271 217 E C -1.208 175.424 176.600 0.054 0.000 0.919 217 E CA -0.445 56.010 56.400 0.092 0.000 0.760 217 E CB 1.849 31.646 29.700 0.162 0.000 1.106 217 E HN 0.404 nan 8.360 nan 0.000 0.408 218 V N 3.481 123.394 119.914 -0.002 0.000 2.384 218 V HA 0.403 4.524 4.120 0.002 0.000 0.287 218 V C 0.249 176.326 176.094 -0.029 0.000 1.020 218 V CA -0.533 61.734 62.300 -0.055 0.000 0.850 218 V CB 1.324 33.080 31.823 -0.112 0.000 0.987 218 V HN 0.783 nan 8.190 nan 0.000 0.436 219 T N 1.052 115.587 114.554 -0.031 0.000 2.838 219 T HA 0.536 4.887 4.350 0.002 0.000 0.292 219 T C -0.434 174.264 174.700 -0.002 0.000 1.113 219 T CA -1.002 61.096 62.100 -0.004 0.000 1.008 219 T CB 1.765 70.656 68.868 0.037 0.000 1.259 219 T HN 0.525 nan 8.240 nan 0.000 0.520 220 K N 0.551 120.959 120.400 0.013 0.000 2.527 220 K HA 0.151 4.472 4.320 0.002 0.000 0.278 220 K C -0.060 176.628 176.600 0.147 0.000 0.981 220 K CA -0.621 55.705 56.287 0.065 0.000 1.009 220 K CB 0.147 32.669 32.500 0.036 0.000 0.895 220 K HN 0.565 nan 8.250 nan 0.000 0.493 221 L N 3.902 125.192 121.223 0.113 0.000 2.525 221 L HA 0.116 4.457 4.340 0.002 0.000 0.278 221 L C 0.989 177.908 176.870 0.081 0.000 1.218 221 L CA 2.052 56.936 54.840 0.073 0.000 0.878 221 L CB 0.337 42.423 42.059 0.045 0.000 1.127 221 L HN 0.948 nan 8.230 nan 0.000 0.492 222 G N 2.592 111.391 108.800 -0.002 0.000 2.132 222 G HA2 -0.216 3.745 3.960 0.002 0.000 0.234 222 G HA3 -0.216 3.745 3.960 0.002 0.000 0.234 222 G C 0.115 174.855 174.900 -0.267 0.000 0.989 222 G CA 0.179 45.208 45.100 -0.119 0.000 0.676 222 G HN 0.865 nan 8.290 nan 0.000 0.522 223 H N 0.693 119.800 119.070 0.062 0.000 2.637 223 H HA 0.602 5.159 4.556 0.001 0.000 0.363 223 H C -0.311 175.110 175.328 0.154 0.000 1.131 223 H CA 0.180 56.282 56.048 0.090 0.000 1.183 223 H CB 2.422 32.220 29.762 0.059 0.000 1.637 223 H HN 0.570 nan 8.280 nan 0.000 0.531 224 D N 0.398 120.976 120.400 0.296 0.000 2.851 224 D HA 0.063 4.704 4.640 0.002 0.000 0.339 224 D C 0.294 176.724 176.300 0.218 0.000 1.347 224 D CA -0.675 53.511 54.000 0.310 0.000 0.888 224 D CB 1.297 42.336 40.800 0.399 0.000 1.431 224 D HN 0.289 nan 8.370 nan 0.000 0.509 225 K N -0.881 119.613 120.400 0.157 0.000 2.113 225 K HA -0.212 4.109 4.320 0.002 0.000 0.208 225 K C 1.947 178.677 176.600 0.217 0.000 1.047 225 K CA 1.647 58.012 56.287 0.130 0.000 0.928 225 K CB -0.468 32.078 32.500 0.078 0.000 0.716 225 K HN 0.302 nan 8.250 nan 0.000 0.446 226 Y N 2.315 122.692 120.300 0.128 0.000 2.145 226 Y HA -0.274 4.277 4.550 0.002 0.000 0.286 226 Y C 2.633 178.629 175.900 0.159 0.000 1.145 226 Y CA 2.061 60.255 58.100 0.155 0.000 1.148 226 Y CB -0.867 37.651 38.460 0.097 0.000 0.981 226 Y HN 0.221 nan 8.280 nan 0.000 0.507 227 T N -2.699 111.850 114.554 -0.009 0.000 2.821 227 T HA -0.076 4.275 4.350 0.002 0.000 0.267 227 T C 2.280 177.056 174.700 0.127 0.000 1.046 227 T CA 1.260 63.331 62.100 -0.049 0.000 1.139 227 T CB -1.371 67.534 68.868 0.062 0.000 0.871 227 T HN 0.371 nan 8.240 nan 0.000 0.454 228 G N 1.578 110.473 108.800 0.158 0.000 2.421 228 G HA2 -0.083 3.878 3.960 0.002 0.000 0.216 228 G HA3 -0.083 3.878 3.960 0.002 0.000 0.216 228 G C 1.561 176.560 174.900 0.164 0.000 1.171 228 G CA 0.812 46.001 45.100 0.148 0.000 0.775 228 G HN 0.558 nan 8.290 nan 0.000 0.543 229 I N 1.000 121.652 120.570 0.136 0.000 2.208 229 I HA -0.221 3.950 4.170 0.002 0.000 0.245 229 I C 2.537 178.751 176.117 0.162 0.000 1.097 229 I CA 0.890 62.288 61.300 0.164 0.000 1.363 229 I CB -0.207 37.944 38.000 0.252 0.000 1.051 229 I HN 0.082 nan 8.210 nan 0.000 0.413 230 N N 0.120 118.847 118.700 0.045 0.000 2.205 230 N HA -0.223 4.518 4.740 0.002 0.000 0.186 230 N C 1.803 177.339 175.510 0.042 0.000 1.015 230 N CA 1.486 54.522 53.050 -0.024 0.000 0.862 230 N CB -0.424 37.922 38.487 -0.236 0.000 0.986 230 N HN 0.406 nan 8.380 nan 0.000 0.429 231 Y N 1.117 121.436 120.300 0.031 0.000 2.165 231 Y HA -0.072 4.479 4.550 0.001 0.000 0.286 231 Y C 2.326 178.305 175.900 0.131 0.000 1.155 231 Y CA 0.935 59.075 58.100 0.066 0.000 1.164 231 Y CB -0.242 38.246 38.460 0.047 0.000 0.978 231 Y HN 0.028 nan 8.280 nan 0.000 0.513 232 L N -0.879 120.538 121.223 0.323 0.000 2.093 232 L HA -0.233 4.108 4.340 0.002 0.000 0.208 232 L C 2.165 179.254 176.870 0.366 0.000 1.085 232 L CA 0.935 55.998 54.840 0.372 0.000 0.755 232 L CB -0.571 41.675 42.059 0.311 0.000 0.904 232 L HN 0.282 nan 8.230 nan 0.000 0.435 233 L N -0.613 120.761 121.223 0.251 0.000 1.994 233 L HA -0.217 4.124 4.340 0.002 0.000 0.208 233 L C 2.763 179.734 176.870 0.167 0.000 1.071 233 L CA 1.321 56.289 54.840 0.212 0.000 0.745 233 L CB -0.672 41.502 42.059 0.192 0.000 0.892 233 L HN 0.224 nan 8.230 nan 0.000 0.431 234 K N -0.527 119.938 120.400 0.108 0.000 2.009 234 K HA -0.263 4.058 4.320 0.002 0.000 0.210 234 K C 2.134 178.775 176.600 0.067 0.000 1.049 234 K CA 1.895 58.211 56.287 0.048 0.000 0.929 234 K CB -0.486 31.992 32.500 -0.036 0.000 0.714 234 K HN 0.305 nan 8.250 nan 0.000 0.440 235 H N -0.437 118.639 119.070 0.009 0.000 2.290 235 H HA -0.154 4.403 4.556 0.002 0.000 0.298 235 H C 1.257 176.466 175.328 -0.199 0.000 1.087 235 H CA 1.962 57.942 56.048 -0.113 0.000 1.291 235 H CB -0.133 29.543 29.762 -0.144 0.000 1.369 235 H HN 0.187 nan 8.280 nan 0.000 0.492 236 Y N -0.132 120.232 120.300 0.106 0.000 2.461 236 Y HA 0.088 4.639 4.550 0.002 0.000 0.277 236 Y C 0.883 176.798 175.900 0.025 0.000 1.182 236 Y CA 0.431 58.558 58.100 0.044 0.000 1.276 236 Y CB -0.311 38.220 38.460 0.118 0.000 1.087 236 Y HN 0.307 nan 8.280 nan 0.000 0.519 237 N N 1.102 119.874 118.700 0.121 0.000 2.705 237 N HA -0.231 4.510 4.740 0.002 0.000 0.255 237 N C -1.126 174.453 175.510 0.116 0.000 1.008 237 N CA 0.349 53.451 53.050 0.088 0.000 0.742 237 N CB -1.282 37.229 38.487 0.040 0.000 0.906 237 N HN 0.374 nan 8.380 nan 0.000 0.541 238 I N 0.413 121.074 120.570 0.151 0.000 2.412 238 I HA 0.287 4.458 4.170 0.002 0.000 0.296 238 I C 0.836 177.043 176.117 0.150 0.000 0.987 238 I CA -0.788 60.598 61.300 0.143 0.000 1.180 238 I CB 1.667 39.758 38.000 0.151 0.000 1.340 238 I HN 0.338 nan 8.210 nan 0.000 0.455 239 S N 4.040 119.827 115.700 0.144 0.000 2.693 239 S HA 0.225 4.696 4.470 0.002 0.000 0.276 239 S C 0.914 175.651 174.600 0.228 0.000 1.192 239 S CA -0.739 57.557 58.200 0.160 0.000 0.994 239 S CB 1.441 64.716 63.200 0.126 0.000 1.012 239 S HN 0.728 nan 8.310 nan 0.000 0.550 240 N N 1.127 119.984 118.700 0.261 0.000 2.037 240 N HA -0.202 4.539 4.740 0.002 0.000 0.196 240 N C 0.553 176.278 175.510 0.359 0.000 1.034 240 N CA 2.131 55.415 53.050 0.390 0.000 0.861 240 N CB -0.769 37.854 38.487 0.227 0.000 1.039 240 N HN 0.683 nan 8.380 nan 0.000 0.427 241 D N 0.424 120.979 120.400 0.259 0.000 2.392 241 D HA -0.061 4.580 4.640 0.002 0.000 0.228 241 D C 0.817 177.327 176.300 0.350 0.000 1.003 241 D CA 0.630 54.815 54.000 0.308 0.000 0.917 241 D CB -0.082 40.856 40.800 0.230 0.000 0.890 241 D HN 0.545 nan 8.370 nan 0.000 0.532 242 Q N -0.311 119.639 119.800 0.249 0.000 2.198 242 Q HA 0.185 4.526 4.340 0.002 0.000 0.209 242 Q C -0.478 175.602 176.000 0.135 0.000 0.848 242 Q CA -0.054 55.852 55.803 0.171 0.000 0.974 242 Q CB 1.778 30.595 28.738 0.131 0.000 1.115 242 Q HN 0.017 nan 8.270 nan 0.000 0.494 243 V N 1.682 121.686 119.914 0.149 0.000 2.417 243 V HA 0.311 4.432 4.120 0.002 0.000 0.291 243 V C -0.608 175.504 176.094 0.030 0.000 1.024 243 V CA -0.831 61.459 62.300 -0.017 0.000 0.861 243 V CB 1.751 33.382 31.823 -0.320 0.000 0.985 243 V HN 0.165 nan 8.190 nan 0.000 0.436 244 L N 5.928 127.147 121.223 -0.007 0.000 2.289 244 L HA 0.768 5.109 4.340 0.002 0.000 0.285 244 L C -0.481 176.378 176.870 -0.019 0.000 1.049 244 L CA 0.120 54.994 54.840 0.057 0.000 0.804 244 L CB 1.598 43.650 42.059 -0.011 0.000 1.195 244 L HN 0.525 nan 8.230 nan 0.000 0.428 245 V N 5.979 125.928 119.914 0.058 0.000 2.823 245 V HA 0.784 4.905 4.120 0.002 0.000 0.312 245 V C -1.483 174.702 176.094 0.151 0.000 1.072 245 V CA -0.444 61.872 62.300 0.027 0.000 0.937 245 V CB 2.334 34.130 31.823 -0.046 0.000 1.013 245 V HN 0.609 nan 8.190 nan 0.000 0.430 246 V N 5.782 125.759 119.914 0.105 0.000 2.711 246 V HA 0.998 5.119 4.120 0.002 0.000 0.304 246 V C -0.116 176.027 176.094 0.083 0.000 1.097 246 V CA 0.778 63.156 62.300 0.129 0.000 0.906 246 V CB 1.391 33.274 31.823 0.099 0.000 1.015 246 V HN 1.360 nan 8.190 nan 0.000 0.427 247 G N 4.062 112.910 108.800 0.080 0.000 2.706 247 G HA2 0.604 4.565 3.960 0.002 0.000 0.307 247 G HA3 0.604 4.565 3.960 0.002 0.000 0.307 247 G C -0.541 174.380 174.900 0.036 0.000 1.307 247 G CA 0.378 45.507 45.100 0.048 0.000 0.790 247 G HN 0.810 nan 8.290 nan 0.000 0.503 248 D N -1.963 118.445 120.400 0.014 0.000 2.292 248 D HA 0.409 5.050 4.640 0.002 0.000 0.322 248 D C 0.661 176.971 176.300 0.016 0.000 1.087 248 D CA 0.974 54.978 54.000 0.006 0.000 0.857 248 D CB 0.562 41.343 40.800 -0.031 0.000 1.445 248 D HN 0.881 nan 8.370 nan 0.000 0.528 249 A N 0.560 123.381 122.820 0.003 0.000 2.507 249 A HA 0.511 4.832 4.320 0.002 0.000 0.284 249 A C 0.812 178.371 177.584 -0.042 0.000 1.281 249 A CA 0.033 52.075 52.037 0.008 0.000 0.744 249 A CB 1.328 20.348 19.000 0.034 0.000 1.332 249 A HN -0.080 nan 8.150 nan 0.000 0.454 250 E N 0.194 120.372 120.200 -0.037 0.000 2.058 250 E HA -0.240 4.111 4.350 0.002 0.000 0.194 250 E C 1.198 177.666 176.600 -0.220 0.000 0.997 250 E CA 1.815 58.193 56.400 -0.037 0.000 0.801 250 E CB -0.161 29.589 29.700 0.084 0.000 0.746 250 E HN 0.679 nan 8.360 nan 0.000 0.450 251 N N 0.426 118.820 118.700 -0.511 0.000 2.571 251 N HA -0.122 4.619 4.740 0.002 0.000 0.189 251 N C 0.200 175.445 175.510 -0.442 0.000 1.154 251 N CA 0.769 53.209 53.050 -1.017 0.000 0.907 251 N CB 0.076 37.831 38.487 -1.220 0.000 0.977 251 N HN 0.179 nan 8.380 nan 0.000 0.449 252 D N 0.111 120.378 120.400 -0.221 0.000 2.379 252 D HA 0.189 4.830 4.640 0.002 0.000 0.208 252 D C 1.715 177.976 176.300 -0.066 0.000 1.065 252 D CA -0.149 53.795 54.000 -0.094 0.000 0.848 252 D CB 0.484 41.259 40.800 -0.041 0.000 0.949 252 D HN 0.311 nan 8.370 nan 0.000 0.509 253 I N 1.543 122.048 120.570 -0.108 0.000 2.226 253 I HA -0.232 3.939 4.170 0.002 0.000 0.245 253 I C 2.561 178.584 176.117 -0.158 0.000 1.100 253 I CA 0.984 62.189 61.300 -0.158 0.000 1.374 253 I CB -0.114 37.733 38.000 -0.255 0.000 1.057 253 I HN -0.078 nan 8.210 nan 0.000 0.413 254 A N 1.464 124.224 122.820 -0.100 0.000 1.902 254 A HA -0.246 4.075 4.320 0.002 0.000 0.217 254 A C 2.424 179.870 177.584 -0.230 0.000 1.181 254 A CA 2.067 54.020 52.037 -0.139 0.000 0.623 254 A CB -0.731 18.272 19.000 0.006 0.000 0.818 254 A HN 0.585 nan 8.150 nan 0.000 0.443 255 M N -1.310 118.280 119.600 -0.018 0.000 2.319 255 M HA 0.085 4.566 4.480 0.002 0.000 0.265 255 M C 1.597 177.995 176.300 0.163 0.000 1.068 255 M CA 1.594 56.984 55.300 0.151 0.000 1.118 255 M CB -0.445 32.345 32.600 0.316 0.000 1.395 255 M HN 0.231 nan 8.290 nan 0.000 0.435 256 L N 0.223 121.478 121.223 0.053 0.000 2.179 256 L HA -0.002 4.339 4.340 0.002 0.000 0.208 256 L C 2.462 179.340 176.870 0.012 0.000 1.096 256 L CA 0.681 55.556 54.840 0.058 0.000 0.779 256 L CB -0.455 41.631 42.059 0.045 0.000 0.922 256 L HN 0.350 nan 8.230 nan 0.000 0.443 257 S N -0.185 115.486 115.700 -0.048 0.000 2.428 257 S HA -0.033 4.438 4.470 0.002 0.000 0.230 257 S C 1.492 175.989 174.600 -0.172 0.000 1.014 257 S CA 0.803 58.971 58.200 -0.053 0.000 0.957 257 S CB -0.117 63.069 63.200 -0.022 0.000 0.784 257 S HN 0.436 nan 8.310 nan 0.000 0.499 258 N N 0.001 118.498 118.700 -0.338 0.000 2.236 258 N HA 0.249 4.990 4.740 0.002 0.000 0.196 258 N C -0.764 174.379 175.510 -0.613 0.000 1.114 258 N CA 0.257 52.970 53.050 -0.562 0.000 0.859 258 N CB 0.330 38.160 38.487 -1.095 0.000 0.982 258 N HN 0.272 nan 8.380 nan 0.000 0.493 259 F N 0.979 120.867 119.950 -0.104 0.000 2.492 259 F HA 0.304 4.832 4.527 0.002 0.000 0.327 259 F C 1.693 177.411 175.800 -0.136 0.000 1.079 259 F CA -1.027 56.938 58.000 -0.058 0.000 0.967 259 F CB 1.660 40.673 39.000 0.021 0.000 1.169 259 F HN -0.194 nan 8.300 nan 0.000 0.472 260 K N 0.435 120.824 120.400 -0.019 0.000 2.186 260 K HA -0.012 4.309 4.320 0.002 0.000 0.202 260 K C -0.311 176.037 176.600 -0.420 0.000 1.052 260 K CA 1.204 57.310 56.287 -0.302 0.000 0.965 260 K CB -0.113 32.100 32.500 -0.479 0.000 0.746 260 K HN 0.519 nan 8.250 nan 0.000 0.457 261 Y N 3.203 123.526 120.300 0.039 0.000 2.832 261 Y HA 0.222 4.773 4.550 0.002 0.000 0.372 261 Y C -0.265 175.600 175.900 -0.058 0.000 1.238 261 Y CA -0.942 57.157 58.100 -0.003 0.000 1.713 261 Y CB 0.141 38.700 38.460 0.165 0.000 1.809 261 Y HN 0.075 nan 8.280 nan 0.000 0.472 262 S N 0.191 115.746 115.700 -0.242 0.000 2.472 262 S HA 0.820 5.291 4.470 0.002 0.000 0.303 262 S C -0.993 173.307 174.600 -0.500 0.000 1.099 262 S CA -0.670 57.441 58.200 -0.149 0.000 1.077 262 S CB 1.192 64.375 63.200 -0.029 0.000 1.031 262 S HN 0.186 nan 8.310 nan 0.000 0.487 263 F N 0.710 120.698 119.950 0.063 0.000 2.547 263 F HA 0.708 5.236 4.527 0.002 0.000 0.316 263 F C 0.261 176.085 175.800 0.040 0.000 1.121 263 F CA -0.836 57.195 58.000 0.052 0.000 0.911 263 F CB 2.136 41.164 39.000 0.047 0.000 1.179 263 F HN 0.890 nan 8.300 nan 0.000 0.443 264 A N 2.501 125.431 122.820 0.182 0.000 2.305 264 A HA 0.748 5.069 4.320 0.002 0.000 0.322 264 A C -0.339 177.313 177.584 0.114 0.000 1.187 264 A CA -0.770 51.336 52.037 0.116 0.000 0.825 264 A CB 0.648 19.691 19.000 0.071 0.000 1.164 264 A HN 0.799 nan 8.150 nan 0.000 0.498 265 V N 0.472 120.429 119.914 0.072 0.000 2.924 265 V HA 0.459 4.579 4.120 0.002 0.000 0.305 265 V C 1.437 177.540 176.094 0.015 0.000 1.073 265 V CA 0.255 62.579 62.300 0.040 0.000 1.098 265 V CB 0.210 32.042 31.823 0.015 0.000 1.000 265 V HN 1.347 nan 8.190 nan 0.000 0.484 266 A N 2.818 125.640 122.820 0.003 0.000 2.024 266 A HA -0.162 4.159 4.320 0.002 0.000 0.220 266 A C 1.758 179.335 177.584 -0.011 0.000 1.164 266 A CA 1.831 53.865 52.037 -0.004 0.000 0.643 266 A CB -0.946 18.044 19.000 -0.018 0.000 0.806 266 A HN 1.103 nan 8.150 nan 0.000 0.451 267 N N 0.319 118.994 118.700 -0.043 0.000 2.449 267 N HA 0.230 4.971 4.740 0.002 0.000 0.191 267 N C 0.583 176.061 175.510 -0.054 0.000 1.161 267 N CA 0.688 53.692 53.050 -0.078 0.000 0.863 267 N CB -0.428 37.912 38.487 -0.245 0.000 0.980 267 N HN 0.400 nan 8.380 nan 0.000 0.458 268 A N 1.080 123.885 122.820 -0.025 0.000 2.366 268 A HA 0.357 4.678 4.320 0.002 0.000 0.250 268 A C 0.548 178.154 177.584 0.037 0.000 1.099 268 A CA -0.194 51.847 52.037 0.007 0.000 0.794 268 A CB -0.137 18.874 19.000 0.019 0.000 1.056 268 A HN 0.348 nan 8.150 nan 0.000 0.499 269 T N 0.427 115.012 114.554 0.050 0.000 2.813 269 T HA 0.127 4.478 4.350 0.002 0.000 0.297 269 T C 0.566 175.291 174.700 0.042 0.000 1.036 269 T CA 0.009 62.138 62.100 0.047 0.000 1.044 269 T CB 0.415 69.311 68.868 0.046 0.000 0.993 269 T HN 0.597 nan 8.240 nan 0.000 0.535 270 D N 0.597 121.019 120.400 0.036 0.000 2.178 270 D HA -0.108 4.533 4.640 0.002 0.000 0.201 270 D C 2.165 178.498 176.300 0.054 0.000 0.980 270 D CA 1.158 55.178 54.000 0.034 0.000 0.842 270 D CB -0.112 40.702 40.800 0.023 0.000 0.948 270 D HN 0.510 nan 8.370 nan 0.000 0.472 271 S N 0.287 116.034 115.700 0.078 0.000 2.357 271 S HA -0.070 4.401 4.470 0.002 0.000 0.221 271 S C 2.113 176.830 174.600 0.195 0.000 1.031 271 S CA 1.253 59.546 58.200 0.155 0.000 0.982 271 S CB -0.057 63.222 63.200 0.133 0.000 0.853 271 S HN 0.230 nan 8.310 nan 0.000 0.458 272 A N 1.564 124.445 122.820 0.102 0.000 1.892 272 A HA -0.176 4.145 4.320 0.002 0.000 0.218 272 A C 2.133 179.770 177.584 0.088 0.000 1.188 272 A CA 1.958 54.043 52.037 0.081 0.000 0.631 272 A CB -0.710 18.317 19.000 0.046 0.000 0.822 272 A HN 0.640 nan 8.150 nan 0.000 0.447 273 K N -0.624 119.815 120.400 0.064 0.000 2.147 273 K HA -0.094 4.227 4.320 0.002 0.000 0.205 273 K C 2.390 179.003 176.600 0.021 0.000 1.049 273 K CA 1.313 57.624 56.287 0.040 0.000 0.936 273 K CB -0.167 32.350 32.500 0.029 0.000 0.722 273 K HN 0.479 nan 8.250 nan 0.000 0.446 274 S N -0.014 115.698 115.700 0.020 0.000 2.414 274 S HA -0.094 4.377 4.470 0.002 0.000 0.227 274 S C 1.702 176.224 174.600 -0.130 0.000 1.022 274 S CA 0.693 58.853 58.200 -0.067 0.000 0.958 274 S CB -0.069 63.067 63.200 -0.106 0.000 0.797 274 S HN 0.344 nan 8.310 nan 0.000 0.493 275 H N 0.400 119.452 119.070 -0.030 0.000 2.525 275 H HA 0.384 4.941 4.556 0.002 0.000 0.275 275 H C 1.050 176.343 175.328 -0.059 0.000 0.984 275 H CA 0.645 56.667 56.048 -0.043 0.000 1.264 275 H CB -0.080 29.660 29.762 -0.037 0.000 1.432 275 H HN 0.452 nan 8.280 nan 0.000 0.549 276 A N 1.177 124.025 122.820 0.047 0.000 2.322 276 A HA 0.120 4.441 4.320 0.002 0.000 0.269 276 A C 1.602 179.129 177.584 -0.095 0.000 1.094 276 A CA -0.349 51.671 52.037 -0.029 0.000 0.807 276 A CB 1.044 20.033 19.000 -0.019 0.000 1.047 276 A HN 0.244 nan 8.150 nan 0.000 0.487 277 K N -0.332 119.960 120.400 -0.180 0.000 2.097 277 K HA -0.104 4.217 4.320 0.002 0.000 0.206 277 K C 0.115 176.611 176.600 -0.174 0.000 1.049 277 K CA 1.626 57.793 56.287 -0.199 0.000 0.933 277 K CB -0.143 32.194 32.500 -0.272 0.000 0.717 277 K HN 0.696 nan 8.250 nan 0.000 0.442 278 C N 0.575 119.739 119.300 -0.227 0.000 2.642 278 C HA 0.414 4.875 4.460 0.002 0.000 0.344 278 C C -1.024 174.011 174.990 0.074 0.000 1.110 278 C CA -1.059 57.916 59.018 -0.071 0.000 1.298 278 C CB 1.075 28.786 27.740 -0.049 0.000 1.827 278 C HN 0.061 nan 8.230 nan 0.000 0.467 279 V N 7.609 127.579 119.914 0.093 0.000 2.432 279 V HA 0.273 4.394 4.120 0.002 0.000 0.271 279 V C 0.530 176.707 176.094 0.137 0.000 1.046 279 V CA -0.149 62.215 62.300 0.106 0.000 0.945 279 V CB 1.002 32.858 31.823 0.054 0.000 0.992 279 V HN 0.785 nan 8.190 nan 0.000 0.471 280 L N 8.095 129.410 121.223 0.155 0.000 2.483 280 L HA 0.155 4.496 4.340 0.002 0.000 0.276 280 L C -0.787 176.075 176.870 -0.012 0.000 1.213 280 L CA -0.981 53.917 54.840 0.097 0.000 0.843 280 L CB 0.558 42.659 42.059 0.069 0.000 1.107 280 L HN 0.488 nan 8.230 nan 0.000 0.487 281 P HA -0.014 nan 4.420 nan 0.000 0.241 281 P C 0.049 177.237 177.300 -0.187 0.000 1.191 281 P CA 0.614 63.632 63.100 -0.138 0.000 0.771 281 P CB 0.536 32.130 31.700 -0.177 0.000 0.929 282 V N 0.332 120.102 119.914 -0.238 0.000 2.735 282 V HA 0.388 4.508 4.120 0.002 0.000 0.310 282 V C 0.117 176.157 176.094 -0.090 0.000 1.061 282 V CA -0.701 61.472 62.300 -0.212 0.000 0.913 282 V CB 2.293 33.888 31.823 -0.380 0.000 1.005 282 V HN 0.120 nan 8.190 nan 0.000 0.428 283 S N 4.628 120.309 115.700 -0.032 0.000 2.632 283 S HA 0.231 4.702 4.470 0.002 0.000 0.267 283 S C 1.357 176.031 174.600 0.123 0.000 1.276 283 S CA 0.405 58.646 58.200 0.068 0.000 0.998 283 S CB 0.785 64.056 63.200 0.119 0.000 0.953 283 S HN 1.014 nan 8.310 nan 0.000 0.547 284 H N 2.164 121.191 119.070 -0.071 0.000 2.352 284 H HA -0.174 4.383 4.556 0.002 0.000 0.299 284 H C 1.887 177.156 175.328 -0.099 0.000 1.097 284 H CA 2.168 58.167 56.048 -0.081 0.000 1.311 284 H CB -0.852 28.855 29.762 -0.091 0.000 1.377 284 H HN 0.879 nan 8.280 nan 0.000 0.504 285 R N 1.242 121.448 120.500 -0.490 0.000 2.276 285 R HA 0.018 4.359 4.340 0.002 0.000 0.203 285 R C 0.895 177.070 176.300 -0.208 0.000 1.017 285 R CA 1.045 56.865 56.100 -0.468 0.000 1.010 285 R CB -0.128 29.881 30.300 -0.484 0.000 0.900 285 R HN 0.384 nan 8.270 nan 0.000 0.469 286 E N 0.821 120.950 120.200 -0.118 0.000 2.419 286 E HA 0.132 4.483 4.350 0.002 0.000 0.190 286 E C -0.076 176.483 176.600 -0.068 0.000 1.040 286 E CA 0.176 56.524 56.400 -0.086 0.000 0.900 286 E CB 0.796 30.452 29.700 -0.075 0.000 1.054 286 E HN 0.589 nan 8.360 nan 0.000 0.462 287 G N 1.400 110.157 108.800 -0.072 0.000 2.326 287 G HA2 -0.311 3.650 3.960 0.002 0.000 0.286 287 G HA3 -0.311 3.650 3.960 0.002 0.000 0.286 287 G C 0.794 175.694 174.900 -0.001 0.000 1.096 287 G CA 0.147 45.224 45.100 -0.039 0.000 1.003 287 G HN 0.391 nan 8.290 nan 0.000 0.503 288 A N -0.825 121.994 122.820 -0.001 0.000 1.902 288 A HA 0.170 4.491 4.320 0.002 0.000 0.217 288 A C 2.588 180.196 177.584 0.040 0.000 1.181 288 A CA 2.524 54.578 52.037 0.029 0.000 0.623 288 A CB -0.243 18.775 19.000 0.029 0.000 0.818 288 A HN 1.215 nan 8.150 nan 0.000 0.443 289 V N -0.164 119.748 119.914 -0.004 0.000 2.307 289 V HA -0.229 3.892 4.120 0.002 0.000 0.245 289 V C 3.057 179.091 176.094 -0.101 0.000 1.045 289 V CA 1.904 64.173 62.300 -0.053 0.000 1.024 289 V CB -1.252 30.549 31.823 -0.036 0.000 0.651 289 V HN 0.611 nan 8.190 nan 0.000 0.449 290 A N -0.733 122.053 122.820 -0.057 0.000 1.902 290 A HA -0.279 4.042 4.320 0.002 0.000 0.217 290 A C 2.160 179.685 177.584 -0.100 0.000 1.181 290 A CA 2.138 54.131 52.037 -0.074 0.000 0.623 290 A CB -0.820 18.169 19.000 -0.019 0.000 0.818 290 A HN 0.658 nan 8.150 nan 0.000 0.443 291 Y N 0.132 120.345 120.300 -0.145 0.000 2.053 291 Y HA -0.230 4.321 4.550 0.002 0.000 0.277 291 Y C 2.042 177.804 175.900 -0.230 0.000 1.159 291 Y CA 2.230 60.238 58.100 -0.153 0.000 1.125 291 Y CB -0.481 37.908 38.460 -0.118 0.000 0.969 291 Y HN 0.247 nan 8.280 nan 0.000 0.492 292 L N 0.089 121.120 121.223 -0.320 0.000 2.093 292 L HA -0.125 4.216 4.340 0.002 0.000 0.208 292 L C 2.145 178.645 176.870 -0.618 0.000 1.085 292 L CA 1.540 56.063 54.840 -0.529 0.000 0.755 292 L CB -0.861 40.957 42.059 -0.402 0.000 0.904 292 L HN 0.412 nan 8.230 nan 0.000 0.435 293 L N -0.071 120.792 121.223 -0.600 0.000 2.046 293 L HA -0.227 4.114 4.340 0.002 0.000 0.208 293 L C 2.590 178.686 176.870 -1.291 0.000 1.077 293 L CA 1.905 56.173 54.840 -0.953 0.000 0.747 293 L CB -0.622 40.922 42.059 -0.858 0.000 0.896 293 L HN 0.437 nan 8.230 nan 0.000 0.432 294 K N -0.692 119.243 120.400 -0.775 0.000 2.288 294 K HA -0.099 4.221 4.320 0.002 0.000 0.201 294 K C 1.814 178.196 176.600 -0.362 0.000 1.048 294 K CA 0.637 56.663 56.287 -0.434 0.000 0.956 294 K CB -0.014 32.398 32.500 -0.147 0.000 0.746 294 K HN 0.113 nan 8.250 nan 0.000 0.461 295 K N 1.085 121.180 120.400 -0.508 0.000 2.155 295 K HA -0.009 4.312 4.320 0.002 0.000 0.203 295 K C 2.080 178.484 176.600 -0.327 0.000 1.052 295 K CA 0.857 56.894 56.287 -0.417 0.000 0.948 295 K CB -0.090 32.085 32.500 -0.542 0.000 0.728 295 K HN 0.061 nan 8.250 nan 0.000 0.448 296 V N 0.995 120.643 119.914 -0.443 0.000 2.453 296 V HA -0.178 3.943 4.120 0.002 0.000 0.247 296 V C 2.100 178.130 176.094 -0.107 0.000 1.048 296 V CA 1.338 63.435 62.300 -0.339 0.000 1.049 296 V CB -0.566 30.955 31.823 -0.504 0.000 0.672 296 V HN 0.028 nan 8.190 nan 0.000 0.457 297 F N 1.973 121.828 119.950 -0.159 0.000 2.134 297 F HA -0.111 4.417 4.527 0.002 0.000 0.299 297 F C 1.875 177.666 175.800 -0.014 0.000 1.097 297 F CA 1.243 59.219 58.000 -0.040 0.000 1.264 297 F CB -0.992 37.973 39.000 -0.059 0.000 1.001 297 F HN 0.460 nan 8.300 nan 0.000 0.479 298 D N -0.411 120.067 120.400 0.129 0.000 2.434 298 D HA 0.045 4.686 4.640 0.002 0.000 0.232 298 D C 1.586 177.899 176.300 0.022 0.000 1.166 298 D CA 0.219 54.254 54.000 0.059 0.000 0.830 298 D CB -0.914 39.902 40.800 0.025 0.000 0.960 298 D HN 0.228 nan 8.370 nan 0.000 0.497 299 L N -0.405 120.835 121.223 0.029 0.000 2.023 299 L HA -0.014 4.327 4.340 0.002 0.000 0.205 299 L C 1.556 178.445 176.870 0.032 0.000 1.073 299 L CA 0.893 55.743 54.840 0.016 0.000 0.745 299 L CB -0.257 41.805 42.059 0.005 0.000 0.900 299 L HN -0.031 nan 8.230 nan 0.000 0.435 300 K N 0.000 120.438 120.400 0.063 0.000 2.780 300 K HA 0.000 4.321 4.320 0.002 0.000 0.191 300 K CA 0.000 56.312 56.287 0.041 0.000 0.838 300 K CB 0.000 32.528 32.500 0.047 0.000 1.064 300 K HN 0.000 nan 8.250 nan 0.000 0.543