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 1rzp_1_A DATA FIRST_RESID 8 DATA SEQUENCE DISTLPRVKV DLVKPPFVHA HDQVAKTGPR VVEFTMTIEE KKLVIDREGT DATA SEQUENCE EIHAMTFNGS VPGPLMVVHE NDYVELRLIN PDTNTLLHNI DFHAATGALG DATA SEQUENCE GGALTQVNPG EETTLRFKAT KPGVFVYHCA PEGMVPWHVT SGMNGAIMVL DATA SEQUENCE PRDGLKDEKG QPLTYDKIYY VGEQDFYVPK DEAGNYKKYE TPGEAYEDAV DATA SEQUENCE KAMRTLTPTH IVFNGAVGAL TGDHALTAAV GERVLVVHSQ ANRDTRPHLI DATA SEQUENCE GGHGDYVWAT GKFRNPPDLD QETWLIPGGT AGAAFYTFRQ PGVYAYVNHN DATA SEQUENCE LIEAFELGAA GHFKVTGEWN DDLMTSVV 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.233 176.300 -0.111 0.000 2.045 8 D CA 0.000 53.962 54.000 -0.063 0.000 0.868 8 D CB 0.000 40.772 40.800 -0.047 0.000 0.688 9 I N 1.285 121.738 120.570 -0.196 0.000 2.315 9 I HA -0.282 3.888 4.170 0.000 0.000 0.251 9 I C 2.368 178.362 176.117 -0.206 0.000 1.125 9 I CA 1.480 62.588 61.300 -0.321 0.000 1.392 9 I CB -0.287 37.405 38.000 -0.514 0.000 1.065 9 I HN 0.327 nan 8.210 nan 0.000 0.424 10 S N -0.143 115.472 115.700 -0.142 0.000 2.507 10 S HA -0.139 4.331 4.470 0.000 0.000 0.235 10 S C 1.840 176.392 174.600 -0.079 0.000 0.988 10 S CA 1.278 59.417 58.200 -0.101 0.000 0.944 10 S CB -0.915 62.239 63.200 -0.076 0.000 0.762 10 S HN 0.627 nan 8.310 nan 0.000 0.526 11 T N -0.544 113.965 114.554 -0.076 0.000 3.107 11 T HA 0.393 4.743 4.350 0.000 0.000 0.249 11 T C 0.482 175.152 174.700 -0.050 0.000 1.096 11 T CA -0.465 61.603 62.100 -0.054 0.000 1.012 11 T CB -0.479 68.365 68.868 -0.041 0.000 0.977 11 T HN 0.341 nan 8.240 nan 0.000 0.527 12 L N 1.719 122.902 121.223 -0.066 0.000 2.399 12 L HA 0.487 4.827 4.340 0.000 0.000 0.266 12 L C -2.257 174.584 176.870 -0.047 0.000 1.114 12 L CA -2.569 52.242 54.840 -0.048 0.000 0.804 12 L CB 0.363 42.391 42.059 -0.053 0.000 1.146 12 L HN -0.035 nan 8.230 nan 0.000 0.451 13 P HA 0.262 nan 4.420 nan 0.000 0.274 13 P C -1.153 176.121 177.300 -0.043 0.000 1.231 13 P CA -0.314 62.765 63.100 -0.036 0.000 0.790 13 P CB 0.582 32.266 31.700 -0.028 0.000 0.951 14 R N 0.921 121.390 120.500 -0.052 0.000 2.494 14 R HA 0.685 5.025 4.340 0.000 0.000 0.305 14 R C -1.242 175.015 176.300 -0.071 0.000 0.959 14 R CA -0.987 55.074 56.100 -0.064 0.000 0.864 14 R CB 2.101 32.360 30.300 -0.068 0.000 1.159 14 R HN 0.247 nan 8.270 nan 0.000 0.446 15 V N 2.826 122.684 119.914 -0.094 0.000 2.709 15 V HA 0.382 4.502 4.120 0.000 0.000 0.308 15 V C -1.078 174.912 176.094 -0.175 0.000 1.062 15 V CA -0.838 61.397 62.300 -0.109 0.000 0.901 15 V CB 2.019 33.788 31.823 -0.089 0.000 1.003 15 V HN 0.667 nan 8.190 nan 0.000 0.425 16 K N 5.086 125.389 120.400 -0.163 0.000 2.240 16 K HA 0.667 4.987 4.320 0.000 0.000 0.271 16 K C -1.251 175.202 176.600 -0.245 0.000 1.018 16 K CA -0.465 55.699 56.287 -0.205 0.000 0.874 16 K CB 1.579 34.001 32.500 -0.130 0.000 1.098 16 K HN 0.596 nan 8.250 nan 0.000 0.458 17 V N 3.344 123.011 119.914 -0.413 0.000 2.539 17 V HA 0.128 4.249 4.120 0.000 0.000 0.292 17 V C -0.309 175.622 176.094 -0.272 0.000 1.045 17 V CA -0.685 61.355 62.300 -0.434 0.000 0.945 17 V CB 1.584 32.894 31.823 -0.856 0.000 0.993 17 V HN 0.770 nan 8.190 nan 0.000 0.464 18 D N 3.941 124.249 120.400 -0.153 0.000 2.373 18 D HA 0.379 5.019 4.640 0.000 0.000 0.227 18 D C -0.266 176.040 176.300 0.010 0.000 1.091 18 D CA -0.202 53.774 54.000 -0.041 0.000 0.840 18 D CB 0.931 41.730 40.800 -0.002 0.000 1.060 18 D HN 0.351 nan 8.370 nan 0.000 0.502 19 L N 2.691 123.957 121.223 0.073 0.000 2.452 19 L HA 0.283 4.624 4.340 0.000 0.000 0.267 19 L C 0.458 177.445 176.870 0.195 0.000 1.188 19 L CA -0.550 54.393 54.840 0.171 0.000 0.821 19 L CB 1.109 43.294 42.059 0.211 0.000 1.102 19 L HN 0.254 nan 8.230 nan 0.000 0.470 20 V N -0.150 119.921 119.914 0.262 0.000 2.715 20 V HA 0.455 4.575 4.120 0.000 0.000 0.310 20 V C -0.250 176.007 176.094 0.272 0.000 1.054 20 V CA -1.201 61.245 62.300 0.244 0.000 0.928 20 V CB 1.620 33.600 31.823 0.261 0.000 1.007 20 V HN 0.717 nan 8.190 nan 0.000 0.437 21 K N 3.729 124.281 120.400 0.254 0.000 2.401 21 K HA 0.353 4.673 4.320 0.000 0.000 0.278 21 K C -2.391 174.397 176.600 0.314 0.000 1.018 21 K CA -1.187 55.254 56.287 0.257 0.000 0.981 21 K CB 0.704 33.336 32.500 0.220 0.000 0.933 21 K HN 0.600 nan 8.250 nan 0.000 0.477 22 P HA 0.004 nan 4.420 nan 0.000 0.271 22 P C -2.212 175.112 177.300 0.040 0.000 1.233 22 P CA -1.066 62.129 63.100 0.158 0.000 0.789 22 P CB 0.315 32.067 31.700 0.087 0.000 0.951 23 P HA -0.003 nan 4.420 nan 0.000 0.245 23 P C -0.226 177.005 177.300 -0.114 0.000 1.212 23 P CA 0.538 63.503 63.100 -0.225 0.000 0.774 23 P CB 0.028 31.481 31.700 -0.413 0.000 0.999 24 F N 0.223 120.308 119.950 0.225 0.000 2.403 24 F HA 0.235 4.763 4.527 0.000 0.000 0.320 24 F C 1.167 177.076 175.800 0.182 0.000 1.176 24 F CA -0.373 57.744 58.000 0.196 0.000 1.206 24 F CB 0.234 39.330 39.000 0.159 0.000 1.235 24 F HN -0.340 nan 8.300 nan 0.000 0.565 25 V N 0.274 120.387 119.914 0.331 0.000 2.789 25 V HA 0.228 4.348 4.120 0.000 0.000 0.311 25 V C -0.214 176.017 176.094 0.228 0.000 1.073 25 V CA -1.160 61.276 62.300 0.226 0.000 0.921 25 V CB 1.655 33.556 31.823 0.129 0.000 1.009 25 V HN 0.818 nan 8.190 nan 0.000 0.426 26 H N 2.510 121.728 119.070 0.247 0.000 2.852 26 H HA 0.504 5.060 4.556 0.000 0.000 0.362 26 H C 0.204 175.703 175.328 0.286 0.000 1.122 26 H CA 0.093 56.275 56.048 0.224 0.000 1.419 26 H CB 0.920 30.804 29.762 0.202 0.000 1.401 26 H HN 0.829 nan 8.280 nan 0.000 0.609 27 A N 3.880 126.868 122.820 0.281 0.000 2.540 27 A HA 0.196 4.516 4.320 0.000 0.000 0.239 27 A C 0.165 177.892 177.584 0.238 0.000 1.061 27 A CA 0.318 52.451 52.037 0.160 0.000 0.758 27 A CB -0.307 18.753 19.000 0.100 0.000 0.991 27 A HN 1.059 nan 8.150 nan 0.000 0.502 28 H N -0.014 119.096 119.070 0.066 0.000 2.981 28 H HA 0.482 5.038 4.556 0.000 0.000 0.327 28 H C -1.952 173.422 175.328 0.076 0.000 1.342 28 H CA -1.060 55.041 56.048 0.088 0.000 1.123 28 H CB 0.836 30.624 29.762 0.043 0.000 1.851 28 H HN 0.530 nan 8.280 nan 0.000 0.531 29 D N 0.957 121.479 120.400 0.204 0.000 2.192 29 D HA 0.151 4.791 4.640 0.000 0.000 0.246 29 D C 0.711 177.169 176.300 0.262 0.000 1.042 29 D CA -0.463 53.604 54.000 0.111 0.000 0.847 29 D CB 3.078 43.926 40.800 0.080 0.000 1.186 29 D HN 0.534 nan 8.370 nan 0.000 0.461 30 Q N 0.222 120.070 119.800 0.081 0.000 1.984 30 Q HA 0.027 4.367 4.340 0.000 0.000 0.196 30 Q C 0.476 176.584 176.000 0.181 0.000 0.975 30 Q CA 0.702 56.556 55.803 0.084 0.000 0.827 30 Q CB 0.206 28.826 28.738 -0.197 0.000 0.894 30 Q HN 0.264 nan 8.270 nan 0.000 0.438 31 V N 2.054 121.993 119.914 0.042 0.000 2.508 31 V HA 0.187 4.307 4.120 0.000 0.000 0.281 31 V C 0.007 176.066 176.094 -0.057 0.000 1.041 31 V CA -0.537 61.764 62.300 0.003 0.000 1.016 31 V CB 0.660 32.458 31.823 -0.043 0.000 0.984 31 V HN 0.310 nan 8.190 nan 0.000 0.478 32 A N 6.077 128.772 122.820 -0.208 0.000 2.567 32 A HA 0.156 4.476 4.320 0.000 0.000 0.240 32 A C 1.274 178.719 177.584 -0.232 0.000 1.053 32 A CA 0.100 51.844 52.037 -0.487 0.000 0.755 32 A CB 0.090 18.786 19.000 -0.507 0.000 0.978 32 A HN 0.821 nan 8.150 nan 0.000 0.507 33 K N 0.636 120.917 120.400 -0.199 0.000 2.323 33 K HA 0.051 4.371 4.320 0.000 0.000 0.197 33 K C 0.963 177.508 176.600 -0.092 0.000 1.043 33 K CA 1.482 57.706 56.287 -0.105 0.000 0.997 33 K CB 0.027 32.488 32.500 -0.065 0.000 0.807 33 K HN 0.966 nan 8.250 nan 0.000 0.497 34 T N -3.178 111.308 114.554 -0.113 0.000 2.716 34 T HA 0.647 4.997 4.350 0.000 0.000 0.286 34 T C 0.592 175.244 174.700 -0.081 0.000 1.052 34 T CA -0.728 61.326 62.100 -0.076 0.000 1.024 34 T CB 1.767 70.604 68.868 -0.052 0.000 1.349 34 T HN 0.026 nan 8.240 nan 0.000 0.525 35 G N 0.043 108.815 108.800 -0.046 0.000 2.510 35 G HA2 0.615 4.575 3.960 0.000 0.000 0.280 35 G HA3 0.615 4.575 3.960 0.000 0.000 0.280 35 G C -2.613 172.281 174.900 -0.009 0.000 1.386 35 G CA -1.652 43.431 45.100 -0.029 0.000 1.047 35 G HN 0.691 nan 8.290 nan 0.000 0.527 36 P HA 0.150 nan 4.420 nan 0.000 0.265 36 P C -0.250 177.092 177.300 0.071 0.000 1.187 36 P CA 0.624 63.762 63.100 0.064 0.000 0.766 36 P CB 0.470 32.235 31.700 0.108 0.000 0.820 37 R N 1.019 121.572 120.500 0.088 0.000 2.817 37 R HA 0.597 4.937 4.340 0.000 0.000 0.268 37 R C -1.329 175.023 176.300 0.086 0.000 1.027 37 R CA -1.181 54.953 56.100 0.058 0.000 0.928 37 R CB 1.610 31.922 30.300 0.021 0.000 1.228 37 R HN 0.100 nan 8.270 nan 0.000 0.469 38 V N 2.491 122.416 119.914 0.018 0.000 2.318 38 V HA 0.224 4.344 4.120 0.000 0.000 0.271 38 V C -0.337 175.727 176.094 -0.050 0.000 1.030 38 V CA -0.588 61.712 62.300 -0.000 0.000 0.844 38 V CB 1.380 33.165 31.823 -0.064 0.000 1.015 38 V HN 0.395 nan 8.190 nan 0.000 0.460 39 V N 5.225 125.107 119.914 -0.054 0.000 2.364 39 V HA 0.320 4.440 4.120 0.000 0.000 0.272 39 V C 0.281 176.228 176.094 -0.246 0.000 1.036 39 V CA -0.643 61.557 62.300 -0.167 0.000 0.880 39 V CB 1.051 32.817 31.823 -0.095 0.000 0.991 39 V HN 0.869 nan 8.190 nan 0.000 0.460 40 E N 4.650 124.642 120.200 -0.346 0.000 2.200 40 E HA 0.566 4.916 4.350 0.000 0.000 0.283 40 E C -1.239 175.092 176.600 -0.448 0.000 1.015 40 E CA -0.119 56.123 56.400 -0.263 0.000 0.819 40 E CB 1.156 30.755 29.700 -0.168 0.000 1.081 40 E HN 0.545 nan 8.360 nan 0.000 0.397 41 F N 0.605 120.500 119.950 -0.092 0.000 2.593 41 F HA 0.489 5.016 4.527 0.000 0.000 0.320 41 F C 0.227 175.999 175.800 -0.045 0.000 1.060 41 F CA -0.733 57.218 58.000 -0.081 0.000 0.940 41 F CB 2.389 41.336 39.000 -0.088 0.000 1.268 41 F HN 0.136 nan 8.300 nan 0.000 0.475 42 T N 3.133 117.791 114.554 0.174 0.000 2.921 42 T HA 0.628 4.979 4.350 0.000 0.000 0.297 42 T C -0.760 174.009 174.700 0.115 0.000 1.013 42 T CA -0.641 61.525 62.100 0.110 0.000 0.990 42 T CB 1.238 70.145 68.868 0.065 0.000 1.023 42 T HN 0.401 nan 8.240 nan 0.000 0.447 43 M N 2.222 121.886 119.600 0.107 0.000 2.386 43 M HA 0.435 4.915 4.480 0.000 0.000 0.293 43 M C -0.780 175.598 176.300 0.130 0.000 1.120 43 M CA -0.727 54.647 55.300 0.123 0.000 0.909 43 M CB 2.708 35.378 32.600 0.117 0.000 1.661 43 M HN 0.444 nan 8.290 nan 0.000 0.452 44 T N 3.460 118.087 114.554 0.121 0.000 2.779 44 T HA 0.571 4.921 4.350 0.000 0.000 0.280 44 T C -0.017 174.726 174.700 0.071 0.000 0.987 44 T CA -0.509 61.644 62.100 0.089 0.000 0.966 44 T CB 0.838 69.745 68.868 0.064 0.000 0.933 44 T HN 0.444 nan 8.240 nan 0.000 0.442 45 I N 3.117 123.701 120.570 0.024 0.000 2.556 45 I HA 0.213 4.383 4.170 0.000 0.000 0.284 45 I C 0.720 176.773 176.117 -0.107 0.000 1.114 45 I CA 0.133 61.365 61.300 -0.114 0.000 1.418 45 I CB 0.503 38.359 38.000 -0.239 0.000 1.394 45 I HN 0.621 nan 8.210 nan 0.000 0.552 46 E N 6.567 126.683 120.200 -0.141 0.000 2.265 46 E HA 0.292 4.642 4.350 0.000 0.000 0.262 46 E C -1.194 175.340 176.600 -0.110 0.000 0.889 46 E CA -0.645 55.704 56.400 -0.085 0.000 0.789 46 E CB 1.144 30.825 29.700 -0.032 0.000 1.221 46 E HN 0.530 nan 8.360 nan 0.000 0.414 47 E N 4.442 124.598 120.200 -0.074 0.000 2.229 47 E HA 0.256 4.606 4.350 0.000 0.000 0.283 47 E C -0.701 175.893 176.600 -0.010 0.000 1.030 47 E CA -0.180 56.189 56.400 -0.051 0.000 0.836 47 E CB 1.093 30.792 29.700 -0.001 0.000 1.068 47 E HN 0.419 nan 8.360 nan 0.000 0.401 48 K N 1.669 122.059 120.400 -0.017 0.000 2.568 48 K HA 0.387 4.707 4.320 0.000 0.000 0.273 48 K C -1.104 175.453 176.600 -0.072 0.000 0.951 48 K CA -1.066 55.208 56.287 -0.021 0.000 0.854 48 K CB 1.393 33.873 32.500 -0.032 0.000 1.424 48 K HN 0.077 nan 8.250 nan 0.000 0.427 49 K N 1.738 122.069 120.400 -0.116 0.000 2.270 49 K HA 0.376 4.696 4.320 0.000 0.000 0.276 49 K C -0.609 175.892 176.600 -0.165 0.000 1.023 49 K CA -0.336 55.820 56.287 -0.219 0.000 0.955 49 K CB 0.578 32.935 32.500 -0.238 0.000 0.975 49 K HN 0.391 nan 8.250 nan 0.000 0.471 50 L N 2.421 123.523 121.223 -0.202 0.000 2.431 50 L HA 0.352 4.692 4.340 0.000 0.000 0.266 50 L C -0.804 175.936 176.870 -0.216 0.000 0.978 50 L CA -1.284 53.450 54.840 -0.178 0.000 0.822 50 L CB 2.225 44.182 42.059 -0.170 0.000 1.310 50 L HN 0.294 nan 8.230 nan 0.000 0.409 51 V N 4.125 123.938 119.914 -0.169 0.000 2.432 51 V HA 0.167 4.287 4.120 0.000 0.000 0.271 51 V C 1.012 176.993 176.094 -0.189 0.000 1.046 51 V CA -0.122 62.075 62.300 -0.172 0.000 0.945 51 V CB 1.292 33.047 31.823 -0.114 0.000 0.992 51 V HN 0.732 nan 8.190 nan 0.000 0.471 52 I N 0.497 120.907 120.570 -0.267 0.000 4.057 52 I HA 0.406 4.576 4.170 0.000 0.000 0.334 52 I C 0.192 176.218 176.117 -0.151 0.000 1.308 52 I CA -0.077 61.067 61.300 -0.259 0.000 1.125 52 I CB 0.424 38.118 38.000 -0.510 0.000 1.034 52 I HN 0.666 nan 8.210 nan 0.000 0.401 53 D N -0.181 120.154 120.400 -0.108 0.000 2.652 53 D HA 0.292 4.932 4.640 0.000 0.000 0.285 53 D C 0.368 176.661 176.300 -0.011 0.000 1.173 53 D CA -0.920 53.077 54.000 -0.004 0.000 0.981 53 D CB 0.822 41.694 40.800 0.120 0.000 1.440 53 D HN -0.126 nan 8.370 nan 0.000 0.485 54 R N -0.766 119.739 120.500 0.008 0.000 2.316 54 R HA 0.056 4.397 4.340 0.000 0.000 0.202 54 R C 0.213 176.521 176.300 0.013 0.000 1.029 54 R CA 0.741 56.843 56.100 0.003 0.000 1.018 54 R CB -0.018 30.286 30.300 0.006 0.000 0.888 54 R HN 0.411 nan 8.270 nan 0.000 0.471 55 E N -0.466 119.753 120.200 0.031 0.000 2.479 55 E HA 0.121 4.471 4.350 0.000 0.000 0.193 55 E C 0.865 177.481 176.600 0.028 0.000 1.049 55 E CA 0.404 56.829 56.400 0.043 0.000 0.870 55 E CB 0.826 30.578 29.700 0.086 0.000 0.944 55 E HN 0.392 nan 8.360 nan 0.000 0.492 56 G N 0.699 109.497 108.800 -0.003 0.000 2.148 56 G HA2 -0.298 3.662 3.960 0.000 0.000 0.254 56 G HA3 -0.298 3.662 3.960 0.000 0.000 0.254 56 G C 0.401 175.270 174.900 -0.052 0.000 0.981 56 G CA 0.406 45.489 45.100 -0.029 0.000 0.670 56 G HN 0.268 nan 8.290 nan 0.000 0.528 57 T N 1.250 115.766 114.554 -0.063 0.000 2.902 57 T HA 0.396 4.747 4.350 0.000 0.000 0.301 57 T C 0.373 174.936 174.700 -0.228 0.000 1.012 57 T CA 0.623 62.640 62.100 -0.138 0.000 1.151 57 T CB 1.204 69.914 68.868 -0.263 0.000 0.946 57 T HN 0.456 nan 8.240 nan 0.000 0.542 58 E N 1.816 121.894 120.200 -0.203 0.000 2.221 58 E HA 0.699 5.049 4.350 0.000 0.000 0.268 58 E C -0.145 176.298 176.600 -0.262 0.000 0.933 58 E CA -0.830 55.430 56.400 -0.234 0.000 0.809 58 E CB 1.876 31.468 29.700 -0.180 0.000 1.190 58 E HN 0.646 nan 8.360 nan 0.000 0.406 59 I N -2.306 118.074 120.570 -0.317 0.000 3.095 59 I HA 0.408 4.578 4.170 0.000 0.000 0.310 59 I C -0.709 175.239 176.117 -0.281 0.000 1.196 59 I CA -0.999 60.136 61.300 -0.275 0.000 0.985 59 I CB 2.312 40.054 38.000 -0.430 0.000 1.250 59 I HN 0.411 nan 8.210 nan 0.000 0.446 60 H N 3.199 122.211 119.070 -0.098 0.000 2.872 60 H HA 0.514 5.071 4.556 0.000 0.000 0.273 60 H C -0.070 175.167 175.328 -0.153 0.000 1.205 60 H CA -0.207 55.788 56.048 -0.088 0.000 1.342 60 H CB 1.198 30.940 29.762 -0.034 0.000 1.469 60 H HN 0.775 nan 8.280 nan 0.000 0.487 61 A N 4.447 127.209 122.820 -0.096 0.000 2.388 61 A HA 0.404 4.724 4.320 0.000 0.000 0.257 61 A C 0.383 177.891 177.584 -0.127 0.000 1.095 61 A CA -0.382 51.590 52.037 -0.108 0.000 0.791 61 A CB 0.387 19.331 19.000 -0.094 0.000 1.029 61 A HN 0.709 nan 8.150 nan 0.000 0.489 62 M N 2.982 122.474 119.600 -0.180 0.000 2.072 62 M HA 0.328 4.808 4.480 0.000 0.000 0.331 62 M C 0.012 176.151 176.300 -0.269 0.000 1.004 62 M CA -0.220 54.919 55.300 -0.269 0.000 0.952 62 M CB 1.600 33.976 32.600 -0.374 0.000 1.511 62 M HN 0.865 nan 8.290 nan 0.000 0.422 63 T N -0.551 113.840 114.554 -0.271 0.000 2.924 63 T HA 0.708 5.058 4.350 0.000 0.000 0.291 63 T C -0.818 173.720 174.700 -0.269 0.000 1.045 63 T CA -0.648 61.330 62.100 -0.205 0.000 1.015 63 T CB 1.417 70.254 68.868 -0.051 0.000 1.103 63 T HN 0.270 nan 8.240 nan 0.000 0.496 64 F N 2.132 122.097 119.950 0.024 0.000 2.385 64 F HA 0.474 5.001 4.527 0.000 0.000 0.360 64 F C 1.035 176.877 175.800 0.069 0.000 1.122 64 F CA -0.672 57.359 58.000 0.052 0.000 1.090 64 F CB 0.556 39.649 39.000 0.155 0.000 1.150 64 F HN 0.765 nan 8.300 nan 0.000 0.472 65 N N 2.382 121.211 118.700 0.215 0.000 2.741 65 N HA -0.199 4.541 4.740 0.000 0.000 0.250 65 N C 1.064 176.643 175.510 0.116 0.000 1.115 65 N CA 1.277 54.421 53.050 0.157 0.000 0.724 65 N CB -1.096 37.502 38.487 0.185 0.000 1.090 65 N HN 1.076 nan 8.380 nan 0.000 0.558 66 G N -2.268 106.578 108.800 0.077 0.000 2.184 66 G HA2 -0.285 3.675 3.960 0.000 0.000 0.264 66 G HA3 -0.285 3.675 3.960 0.000 0.000 0.264 66 G C 0.056 174.990 174.900 0.058 0.000 0.975 66 G CA 1.263 46.393 45.100 0.049 0.000 0.642 66 G HN 1.553 nan 8.290 nan 0.000 0.536 67 S N -1.621 114.134 115.700 0.091 0.000 2.599 67 S HA 0.818 5.288 4.470 0.000 0.000 0.294 67 S C -0.766 173.890 174.600 0.093 0.000 1.094 67 S CA -0.455 57.798 58.200 0.089 0.000 0.931 67 S CB 3.159 66.428 63.200 0.115 0.000 1.093 67 S HN 1.031 nan 8.310 nan 0.000 0.488 68 V N 3.382 123.335 119.914 0.066 0.000 2.409 68 V HA 0.531 4.651 4.120 0.000 0.000 0.290 68 V C -2.110 173.987 176.094 0.005 0.000 1.017 68 V CA -1.679 60.656 62.300 0.058 0.000 0.841 68 V CB 1.498 33.376 31.823 0.091 0.000 1.003 68 V HN 0.875 nan 8.190 nan 0.000 0.426 69 P HA 0.262 nan 4.420 nan 0.000 0.279 69 P C 0.295 177.685 177.300 0.151 0.000 1.282 69 P CA -0.053 63.066 63.100 0.032 0.000 0.788 69 P CB 1.046 32.717 31.700 -0.048 0.000 1.139 70 G N 0.055 108.992 108.800 0.229 0.000 2.606 70 G HA2 0.330 4.290 3.960 0.000 0.000 0.252 70 G HA3 0.330 4.290 3.960 0.000 0.000 0.252 70 G C -2.262 172.843 174.900 0.343 0.000 1.206 70 G CA -1.072 44.238 45.100 0.349 0.000 0.861 70 G HN 0.422 nan 8.290 nan 0.000 0.561 71 P HA 0.093 nan 4.420 nan 0.000 0.270 71 P C -0.447 177.003 177.300 0.251 0.000 1.223 71 P CA -0.483 62.806 63.100 0.316 0.000 0.785 71 P CB 1.133 32.997 31.700 0.274 0.000 0.923 72 L N 2.745 124.058 121.223 0.151 0.000 2.281 72 L HA 0.286 4.627 4.340 0.000 0.000 0.285 72 L C 0.159 177.085 176.870 0.092 0.000 1.074 72 L CA 0.024 54.805 54.840 -0.099 0.000 0.817 72 L CB -0.121 41.769 42.059 -0.283 0.000 1.168 72 L HN 0.286 nan 8.230 nan 0.000 0.434 73 M N 5.100 124.723 119.600 0.039 0.000 2.233 73 M HA 0.498 4.978 4.480 0.000 0.000 0.355 73 M C -0.904 175.451 176.300 0.091 0.000 1.191 73 M CA -0.569 54.734 55.300 0.005 0.000 1.101 73 M CB 1.694 33.955 32.600 -0.566 0.000 1.592 73 M HN 0.310 nan 8.290 nan 0.000 0.461 74 V N 3.931 124.075 119.914 0.383 0.000 2.531 74 V HA 0.764 4.884 4.120 0.000 0.000 0.301 74 V C -0.326 175.901 176.094 0.221 0.000 1.034 74 V CA -0.695 61.643 62.300 0.064 0.000 0.865 74 V CB 1.725 33.287 31.823 -0.436 0.000 0.995 74 V HN 0.790 nan 8.190 nan 0.000 0.424 75 V N 1.797 121.740 119.914 0.047 0.000 3.103 75 V HA 0.735 4.856 4.120 0.000 0.000 0.311 75 V C -1.200 174.825 176.094 -0.116 0.000 1.322 75 V CA -0.890 61.452 62.300 0.071 0.000 1.063 75 V CB 2.307 34.190 31.823 0.099 0.000 1.090 75 V HN 0.825 nan 8.190 nan 0.000 0.462 76 H N -0.312 118.790 119.070 0.055 0.000 2.670 76 H HA 0.567 5.123 4.556 0.000 0.000 0.361 76 H C -0.261 175.078 175.328 0.018 0.000 1.169 76 H CA -0.118 55.957 56.048 0.044 0.000 1.198 76 H CB 1.542 31.325 29.762 0.035 0.000 1.700 76 H HN 0.963 nan 8.280 nan 0.000 0.542 77 E N 1.655 121.945 120.200 0.151 0.000 2.652 77 E HA -0.208 4.142 4.350 0.000 0.000 0.255 77 E C -0.185 176.433 176.600 0.030 0.000 0.952 77 E CA 0.366 56.814 56.400 0.079 0.000 0.947 77 E CB 0.032 29.789 29.700 0.095 0.000 0.912 77 E HN 0.679 nan 8.360 nan 0.000 0.489 78 N N 2.294 120.963 118.700 -0.051 0.000 2.948 78 N HA -0.160 4.580 4.740 0.000 0.000 0.239 78 N C -1.071 174.324 175.510 -0.192 0.000 0.954 78 N CA 1.168 54.137 53.050 -0.134 0.000 0.941 78 N CB -0.985 37.466 38.487 -0.061 0.000 1.101 78 N HN 0.540 nan 8.380 nan 0.000 0.579 79 D N -0.307 120.020 120.400 -0.121 0.000 2.377 79 D HA 0.264 4.904 4.640 0.000 0.000 0.245 79 D C 0.195 176.343 176.300 -0.254 0.000 1.196 79 D CA 0.305 54.267 54.000 -0.062 0.000 0.962 79 D CB 0.287 41.095 40.800 0.014 0.000 1.127 79 D HN 0.030 nan 8.370 nan 0.000 0.471 80 Y N -0.228 119.988 120.300 -0.139 0.000 2.328 80 Y HA 0.313 4.863 4.550 0.000 0.000 0.337 80 Y C 0.088 175.797 175.900 -0.319 0.000 0.966 80 Y CA -0.811 57.150 58.100 -0.232 0.000 1.136 80 Y CB 1.373 39.739 38.460 -0.157 0.000 1.170 80 Y HN -0.076 nan 8.280 nan 0.000 0.470 81 V N 3.818 123.410 119.914 -0.537 0.000 2.461 81 V HA 0.183 4.303 4.120 0.000 0.000 0.275 81 V C -0.092 175.752 176.094 -0.416 0.000 1.047 81 V CA -0.610 61.343 62.300 -0.579 0.000 0.955 81 V CB 1.214 32.266 31.823 -1.286 0.000 0.988 81 V HN 0.730 nan 8.190 nan 0.000 0.471 82 E N 4.418 124.542 120.200 -0.127 0.000 2.186 82 E HA 0.472 4.822 4.350 0.000 0.000 0.255 82 E C -1.406 175.213 176.600 0.030 0.000 0.881 82 E CA -0.725 55.638 56.400 -0.062 0.000 0.752 82 E CB 1.466 31.139 29.700 -0.044 0.000 1.176 82 E HN 0.582 nan 8.360 nan 0.000 0.421 83 L N 4.536 125.773 121.223 0.023 0.000 2.296 83 L HA 0.451 4.791 4.340 0.000 0.000 0.286 83 L C -0.793 176.128 176.870 0.085 0.000 1.023 83 L CA -0.401 54.492 54.840 0.087 0.000 0.812 83 L CB 1.271 43.389 42.059 0.099 0.000 1.223 83 L HN 0.466 nan 8.230 nan 0.000 0.421 84 R N 5.148 125.699 120.500 0.086 0.000 2.215 84 R HA 0.487 4.827 4.340 0.000 0.000 0.336 84 R C -1.643 174.709 176.300 0.086 0.000 0.996 84 R CA -0.747 55.397 56.100 0.073 0.000 0.847 84 R CB 0.876 31.208 30.300 0.054 0.000 1.127 84 R HN 0.678 nan 8.270 nan 0.000 0.465 85 L N 6.943 128.222 121.223 0.095 0.000 2.287 85 L HA 0.481 4.822 4.340 0.000 0.000 0.287 85 L C -1.042 175.889 176.870 0.101 0.000 1.022 85 L CA -0.324 54.584 54.840 0.113 0.000 0.814 85 L CB 1.311 43.453 42.059 0.138 0.000 1.217 85 L HN 0.597 nan 8.230 nan 0.000 0.420 86 I N 4.695 125.322 120.570 0.096 0.000 2.377 86 I HA 0.370 4.540 4.170 0.000 0.000 0.293 86 I C -0.307 175.855 176.117 0.075 0.000 0.987 86 I CA -0.543 60.804 61.300 0.077 0.000 1.185 86 I CB 1.561 39.599 38.000 0.064 0.000 1.341 86 I HN 0.557 nan 8.210 nan 0.000 0.455 87 N N 8.180 126.925 118.700 0.076 0.000 2.706 87 N HA 0.403 5.143 4.740 0.000 0.000 0.240 87 N C -2.736 172.815 175.510 0.068 0.000 1.039 87 N CA -2.181 50.919 53.050 0.083 0.000 0.888 87 N CB 1.065 39.629 38.487 0.129 0.000 1.128 87 N HN 0.139 nan 8.380 nan 0.000 0.512 88 P HA 0.017 nan 4.420 nan 0.000 0.266 88 P C 0.122 177.449 177.300 0.046 0.000 1.193 88 P CA 0.019 63.145 63.100 0.043 0.000 0.770 88 P CB 0.602 32.323 31.700 0.035 0.000 0.836 89 D N -0.610 119.813 120.400 0.038 0.000 2.392 89 D HA -0.125 4.515 4.640 0.000 0.000 0.228 89 D C 0.954 177.275 176.300 0.034 0.000 1.003 89 D CA 0.933 54.954 54.000 0.036 0.000 0.917 89 D CB -1.036 39.781 40.800 0.029 0.000 0.890 89 D HN 0.331 nan 8.370 nan 0.000 0.532 90 T N -3.753 110.822 114.554 0.034 0.000 3.088 90 T HA 0.004 4.354 4.350 0.000 0.000 0.259 90 T C 0.880 175.603 174.700 0.038 0.000 1.122 90 T CA -0.292 61.828 62.100 0.032 0.000 1.095 90 T CB -0.178 68.707 68.868 0.028 0.000 0.930 90 T HN -0.018 nan 8.240 nan 0.000 0.508 91 N N 1.970 120.698 118.700 0.048 0.000 2.413 91 N HA 0.294 5.034 4.740 0.000 0.000 0.266 91 N C 1.258 176.803 175.510 0.058 0.000 1.238 91 N CA 0.445 53.533 53.050 0.064 0.000 0.972 91 N CB 1.419 39.969 38.487 0.106 0.000 1.210 91 N HN 0.450 nan 8.380 nan 0.000 0.547 92 T N -3.175 111.412 114.554 0.056 0.000 2.975 92 T HA 0.352 4.703 4.350 0.000 0.000 0.257 92 T C 0.653 175.357 174.700 0.007 0.000 1.003 92 T CA -0.020 62.097 62.100 0.029 0.000 0.932 92 T CB 0.035 68.914 68.868 0.019 0.000 1.087 92 T HN 0.211 nan 8.240 nan 0.000 0.512 93 L N 1.169 122.382 121.223 -0.017 0.000 2.313 93 L HA 0.670 5.010 4.340 0.000 0.000 0.268 93 L C -0.391 176.301 176.870 -0.296 0.000 1.010 93 L CA -1.568 53.183 54.840 -0.149 0.000 0.814 93 L CB 1.990 43.909 42.059 -0.233 0.000 1.304 93 L HN 0.120 nan 8.230 nan 0.000 0.441 94 L N 0.705 121.765 121.223 -0.273 0.000 2.371 94 L HA 0.434 4.774 4.340 0.000 0.000 0.272 94 L C -0.744 175.873 176.870 -0.422 0.000 1.124 94 L CA -0.009 54.702 54.840 -0.214 0.000 0.816 94 L CB 0.413 42.409 42.059 -0.104 0.000 1.129 94 L HN 0.514 nan 8.230 nan 0.000 0.448 95 H N 2.810 121.902 119.070 0.038 0.000 2.960 95 H HA 0.590 5.146 4.556 0.000 0.000 0.338 95 H C -1.036 174.312 175.328 0.032 0.000 1.261 95 H CA -0.787 55.277 56.048 0.026 0.000 1.136 95 H CB 2.034 31.815 29.762 0.032 0.000 1.875 95 H HN 0.794 nan 8.280 nan 0.000 0.550 96 N N 0.193 119.016 118.700 0.204 0.000 3.449 96 N HA 0.336 5.077 4.740 0.000 0.000 0.312 96 N C -1.617 174.015 175.510 0.202 0.000 1.557 96 N CA -0.662 52.482 53.050 0.157 0.000 0.864 96 N CB 1.789 40.327 38.487 0.083 0.000 1.799 96 N HN 0.634 nan 8.380 nan 0.000 0.554 97 I N -0.666 119.971 120.570 0.111 0.000 2.692 97 I HA 0.381 4.551 4.170 0.000 0.000 0.293 97 I C -1.858 174.185 176.117 -0.124 0.000 1.200 97 I CA -0.487 60.812 61.300 -0.002 0.000 1.036 97 I CB 1.984 39.886 38.000 -0.162 0.000 1.258 97 I HN 0.609 nan 8.210 nan 0.000 0.421 98 D N 7.022 127.251 120.400 -0.285 0.000 2.471 98 D HA 0.323 4.963 4.640 0.000 0.000 0.245 98 D C -1.584 174.471 176.300 -0.409 0.000 1.116 98 D CA -0.083 53.741 54.000 -0.294 0.000 0.853 98 D CB 0.858 41.431 40.800 -0.379 0.000 1.123 98 D HN 0.192 nan 8.370 nan 0.000 0.540 99 F N 2.777 122.579 119.950 -0.247 0.000 2.391 99 F HA 0.260 4.787 4.527 0.000 0.000 0.359 99 F C 1.857 177.544 175.800 -0.187 0.000 1.122 99 F CA -0.466 57.364 58.000 -0.284 0.000 1.120 99 F CB 1.180 39.814 39.000 -0.609 0.000 1.142 99 F HN 0.510 nan 8.300 nan 0.000 0.483 100 H N 1.937 120.999 119.070 -0.013 0.000 2.545 100 H HA -0.033 4.523 4.556 0.000 0.000 0.282 100 H C 1.746 176.986 175.328 -0.146 0.000 1.020 100 H CA 0.540 56.603 56.048 0.026 0.000 1.243 100 H CB 0.516 30.407 29.762 0.215 0.000 1.377 100 H HN 0.728 nan 8.280 nan 0.000 0.581 101 A N 0.878 123.493 122.820 -0.342 0.000 2.178 101 A HA 0.343 4.663 4.320 0.000 0.000 0.211 101 A C 1.292 178.477 177.584 -0.664 0.000 1.157 101 A CA 0.354 51.762 52.037 -1.048 0.000 0.780 101 A CB 0.073 18.503 19.000 -0.950 0.000 0.828 101 A HN 0.293 nan 8.150 nan 0.000 0.476 102 A N -0.699 121.705 122.820 -0.693 0.000 2.282 102 A HA 0.627 4.947 4.320 0.000 0.000 0.319 102 A C -0.036 177.357 177.584 -0.318 0.000 1.121 102 A CA -0.195 51.405 52.037 -0.728 0.000 0.836 102 A CB 0.449 18.693 19.000 -1.260 0.000 1.146 102 A HN 0.137 nan 8.150 nan 0.000 0.494 103 T N 0.754 115.192 114.554 -0.193 0.000 2.791 103 T HA 0.670 5.020 4.350 0.000 0.000 0.288 103 T C 0.116 174.779 174.700 -0.063 0.000 0.999 103 T CA 0.616 62.657 62.100 -0.098 0.000 0.952 103 T CB 0.849 69.684 68.868 -0.055 0.000 0.938 103 T HN 2.172 nan 8.240 nan 0.000 0.444 104 G N 2.022 110.791 108.800 -0.052 0.000 2.570 104 G HA2 0.403 4.363 3.960 0.000 0.000 0.686 104 G HA3 0.403 4.363 3.960 0.000 0.000 0.686 104 G C 0.161 175.046 174.900 -0.024 0.000 1.257 104 G CA -0.342 44.742 45.100 -0.026 0.000 0.846 104 G HN 1.771 nan 8.290 nan 0.000 0.627 105 A N -0.369 122.448 122.820 -0.006 0.000 2.511 105 A HA 0.102 4.422 4.320 0.000 0.000 0.297 105 A C 1.425 179.008 177.584 -0.001 0.000 1.476 105 A CA 1.657 53.696 52.037 0.002 0.000 0.757 105 A CB -1.841 17.167 19.000 0.013 0.000 1.072 105 A HN 2.542 nan 8.150 nan 0.000 0.413 106 L N -3.415 117.805 121.223 -0.005 0.000 3.660 106 L HA -0.273 4.067 4.340 0.000 0.000 0.440 106 L C 1.622 178.484 176.870 -0.013 0.000 1.262 106 L CA 0.820 55.659 54.840 -0.001 0.000 0.837 106 L CB -1.979 40.089 42.059 0.015 0.000 1.689 106 L HN 2.336 nan 8.230 nan 0.000 0.890 107 G N -1.523 107.254 108.800 -0.039 0.000 2.168 107 G HA2 -0.017 3.943 3.960 0.000 0.000 0.263 107 G HA3 -0.017 3.943 3.960 0.000 0.000 0.263 107 G C 1.162 176.030 174.900 -0.053 0.000 0.977 107 G CA 0.783 45.842 45.100 -0.068 0.000 0.659 107 G HN 1.881 nan 8.290 nan 0.000 0.533 108 G N -1.875 106.915 108.800 -0.017 0.000 2.218 108 G HA2 0.120 4.080 3.960 0.000 0.000 0.216 108 G HA3 0.120 4.080 3.960 0.000 0.000 0.216 108 G C 1.963 176.889 174.900 0.043 0.000 0.994 108 G CA 1.045 46.166 45.100 0.035 0.000 0.637 108 G HN 1.839 nan 8.290 nan 0.000 0.505 109 G N 1.052 109.863 108.800 0.019 0.000 2.442 109 G HA2 0.179 4.139 3.960 0.000 0.000 0.219 109 G HA3 0.179 4.139 3.960 0.000 0.000 0.219 109 G C 1.846 176.765 174.900 0.032 0.000 1.141 109 G CA 2.407 47.522 45.100 0.026 0.000 0.763 109 G HN 1.631 nan 8.290 nan 0.000 0.554 110 A N -0.335 122.502 122.820 0.027 0.000 2.206 110 A HA 0.408 4.728 4.320 0.000 0.000 0.211 110 A C 2.000 179.602 177.584 0.031 0.000 1.158 110 A CA 0.582 52.635 52.037 0.025 0.000 0.761 110 A CB -0.099 18.913 19.000 0.020 0.000 0.801 110 A HN 0.378 nan 8.150 nan 0.000 0.473 111 L N -1.281 119.966 121.223 0.041 0.000 2.817 111 L HA 0.098 4.438 4.340 0.000 0.000 0.248 111 L C 1.451 178.356 176.870 0.058 0.000 1.133 111 L CA 0.889 55.757 54.840 0.047 0.000 0.935 111 L CB 0.480 42.570 42.059 0.051 0.000 1.266 111 L HN 0.397 nan 8.230 nan 0.000 0.535 112 T N -4.354 110.240 114.554 0.066 0.000 3.182 112 T HA 0.204 4.554 4.350 0.000 0.000 0.277 112 T C 0.505 175.253 174.700 0.079 0.000 1.013 112 T CA -0.411 61.737 62.100 0.082 0.000 0.900 112 T CB 0.015 68.946 68.868 0.106 0.000 1.098 112 T HN 0.098 nan 8.240 nan 0.000 0.543 113 Q N 2.068 121.903 119.800 0.059 0.000 2.255 113 Q HA 0.403 4.743 4.340 0.000 0.000 0.280 113 Q C -0.344 175.690 176.000 0.057 0.000 1.068 113 Q CA -0.264 55.570 55.803 0.051 0.000 0.911 113 Q CB 1.051 29.806 28.738 0.028 0.000 1.157 113 Q HN 0.535 nan 8.270 nan 0.000 0.380 114 V N 0.286 120.243 119.914 0.072 0.000 2.569 114 V HA 0.463 4.583 4.120 0.000 0.000 0.301 114 V C -0.519 175.616 176.094 0.069 0.000 1.044 114 V CA -1.226 61.118 62.300 0.074 0.000 0.874 114 V CB 1.741 33.621 31.823 0.096 0.000 1.002 114 V HN 0.610 nan 8.190 nan 0.000 0.424 115 N N 3.558 122.285 118.700 0.046 0.000 2.463 115 N HA 0.493 5.233 4.740 0.000 0.000 0.270 115 N C -2.743 172.799 175.510 0.054 0.000 1.205 115 N CA -1.467 51.603 53.050 0.033 0.000 0.974 115 N CB 1.219 39.717 38.487 0.018 0.000 1.197 115 N HN 0.442 nan 8.380 nan 0.000 0.504 116 P HA 0.038 nan 4.420 nan 0.000 0.262 116 P C 0.648 177.975 177.300 0.045 0.000 1.182 116 P CA 0.900 64.035 63.100 0.059 0.000 0.761 116 P CB 0.258 31.987 31.700 0.048 0.000 0.795 117 G N 1.555 110.384 108.800 0.047 0.000 2.175 117 G HA2 -0.197 3.763 3.960 0.000 0.000 0.244 117 G HA3 -0.197 3.763 3.960 0.000 0.000 0.244 117 G C -0.065 174.859 174.900 0.039 0.000 0.982 117 G CA -0.262 44.861 45.100 0.038 0.000 0.641 117 G HN 0.547 nan 8.290 nan 0.000 0.527 118 E N 0.133 120.361 120.200 0.047 0.000 2.281 118 E HA 0.641 4.991 4.350 0.000 0.000 0.262 118 E C -0.049 176.585 176.600 0.056 0.000 0.933 118 E CA -0.601 55.826 56.400 0.046 0.000 0.809 118 E CB 1.548 31.275 29.700 0.045 0.000 1.242 118 E HN 0.590 nan 8.360 nan 0.000 0.418 119 E N -0.138 120.094 120.200 0.053 0.000 2.446 119 E HA 0.655 5.005 4.350 0.000 0.000 0.276 119 E C -1.258 175.377 176.600 0.058 0.000 0.969 119 E CA -0.820 55.616 56.400 0.060 0.000 0.800 119 E CB 2.484 32.216 29.700 0.052 0.000 1.341 119 E HN 0.324 nan 8.360 nan 0.000 0.460 120 T N -0.117 114.477 114.554 0.066 0.000 2.889 120 T HA 0.443 4.793 4.350 0.000 0.000 0.315 120 T C -1.579 173.162 174.700 0.068 0.000 1.291 120 T CA -0.431 61.708 62.100 0.064 0.000 1.028 120 T CB 2.062 70.973 68.868 0.072 0.000 1.235 120 T HN 0.473 nan 8.240 nan 0.000 0.491 121 T N 3.652 118.241 114.554 0.058 0.000 2.809 121 T HA 0.636 4.986 4.350 0.000 0.000 0.284 121 T C -1.123 173.614 174.700 0.061 0.000 0.992 121 T CA -0.464 61.670 62.100 0.056 0.000 0.957 121 T CB 0.993 69.882 68.868 0.036 0.000 0.942 121 T HN 0.520 nan 8.240 nan 0.000 0.439 122 L N 3.386 124.657 121.223 0.080 0.000 2.334 122 L HA 0.783 5.123 4.340 0.000 0.000 0.276 122 L C -0.372 176.538 176.870 0.067 0.000 1.014 122 L CA -0.626 54.272 54.840 0.097 0.000 0.815 122 L CB 1.496 43.650 42.059 0.158 0.000 1.268 122 L HN 0.571 nan 8.230 nan 0.000 0.428 123 R N 4.184 124.726 120.500 0.070 0.000 2.561 123 R HA 0.701 5.041 4.340 0.000 0.000 0.297 123 R C -1.895 174.470 176.300 0.109 0.000 0.969 123 R CA -0.555 55.553 56.100 0.014 0.000 0.879 123 R CB 1.320 31.626 30.300 0.010 0.000 1.178 123 R HN 0.662 nan 8.270 nan 0.000 0.445 124 F N 0.656 120.571 119.950 -0.057 0.000 2.631 124 F HA 0.485 5.012 4.527 0.000 0.000 0.308 124 F C -1.418 174.300 175.800 -0.137 0.000 1.097 124 F CA -1.231 56.718 58.000 -0.086 0.000 0.952 124 F CB 1.346 40.241 39.000 -0.174 0.000 1.307 124 F HN 0.304 nan 8.300 nan 0.000 0.450 125 K N 2.320 122.716 120.400 -0.007 0.000 2.258 125 K HA 0.688 5.008 4.320 0.000 0.000 0.284 125 K C -0.362 176.170 176.600 -0.114 0.000 1.051 125 K CA -0.493 55.569 56.287 -0.376 0.000 0.923 125 K CB 1.209 33.411 32.500 -0.498 0.000 1.046 125 K HN 0.946 nan 8.250 nan 0.000 0.474 126 A N 3.987 126.675 122.820 -0.221 0.000 2.990 126 A HA 0.065 4.385 4.320 0.000 0.000 0.282 126 A C 1.060 178.584 177.584 -0.100 0.000 1.688 126 A CA -0.294 51.695 52.037 -0.080 0.000 1.391 126 A CB -0.656 18.279 19.000 -0.109 0.000 1.112 126 A HN 0.926 nan 8.150 nan 0.000 0.588 127 T N -1.281 113.222 114.554 -0.086 0.000 3.072 127 T HA 0.066 4.417 4.350 0.000 0.000 0.266 127 T C 0.610 175.308 174.700 -0.003 0.000 1.127 127 T CA 0.894 62.959 62.100 -0.058 0.000 1.107 127 T CB -0.246 68.592 68.868 -0.050 0.000 0.910 127 T HN 0.521 nan 8.240 nan 0.000 0.513 128 K N 2.501 122.911 120.400 0.016 0.000 2.345 128 K HA 0.452 4.772 4.320 0.000 0.000 0.255 128 K C -3.030 173.720 176.600 0.251 0.000 0.934 128 K CA -2.491 53.875 56.287 0.133 0.000 0.801 128 K CB 2.296 34.918 32.500 0.202 0.000 1.137 128 K HN 0.067 nan 8.250 nan 0.000 0.424 129 P HA 0.283 nan 4.420 nan 0.000 0.280 129 P C -0.191 177.147 177.300 0.064 0.000 1.244 129 P CA 0.071 63.315 63.100 0.241 0.000 0.784 129 P CB 1.504 33.343 31.700 0.231 0.000 0.913 130 G N 1.062 109.797 108.800 -0.109 0.000 2.369 130 G HA2 0.290 4.250 3.960 0.000 0.000 0.293 130 G HA3 0.290 4.250 3.960 0.000 0.000 0.293 130 G C -1.160 173.343 174.900 -0.661 0.000 1.301 130 G CA -0.342 44.071 45.100 -1.146 0.000 0.913 130 G HN 0.499 nan 8.290 nan 0.000 0.540 131 V N -2.002 117.415 119.914 -0.828 0.000 2.472 131 V HA 0.930 5.050 4.120 0.000 0.000 0.290 131 V C -0.507 175.308 176.094 -0.465 0.000 1.037 131 V CA -0.976 61.126 62.300 -0.330 0.000 0.908 131 V CB 0.914 32.629 31.823 -0.181 0.000 0.985 131 V HN 0.805 nan 8.190 nan 0.000 0.454 132 F N 1.646 121.566 119.950 -0.050 0.000 2.588 132 F HA 0.723 5.250 4.527 0.000 0.000 0.314 132 F C 0.094 175.879 175.800 -0.025 0.000 1.069 132 F CA -1.060 56.949 58.000 0.015 0.000 0.931 132 F CB 2.118 41.164 39.000 0.077 0.000 1.260 132 F HN 0.393 nan 8.300 nan 0.000 0.465 133 V N 2.072 122.057 119.914 0.120 0.000 2.686 133 V HA 0.301 4.421 4.120 0.000 0.000 0.295 133 V C -0.987 174.945 176.094 -0.269 0.000 1.057 133 V CA -0.467 61.742 62.300 -0.151 0.000 1.012 133 V CB 1.155 32.838 31.823 -0.234 0.000 1.006 133 V HN 0.641 nan 8.190 nan 0.000 0.477 134 Y N 2.839 122.954 120.300 -0.308 0.000 2.477 134 Y HA 0.872 5.422 4.550 0.000 0.000 0.347 134 Y C -0.704 174.985 175.900 -0.350 0.000 0.981 134 Y CA -1.564 56.206 58.100 -0.551 0.000 1.033 134 Y CB 1.250 39.192 38.460 -0.863 0.000 1.245 134 Y HN 0.873 nan 8.280 nan 0.000 0.455 135 H N 0.542 119.589 119.070 -0.038 0.000 3.003 135 H HA 0.520 5.076 4.556 0.000 0.000 0.327 135 H C -1.446 174.027 175.328 0.241 0.000 1.353 135 H CA -1.534 54.615 56.048 0.169 0.000 1.142 135 H CB 0.771 30.566 29.762 0.055 0.000 1.864 135 H HN 1.104 nan 8.280 nan 0.000 0.529 136 C N 1.479 121.107 119.300 0.548 0.000 2.657 136 C HA 0.758 5.218 4.460 0.000 0.000 0.404 136 C C 0.779 175.980 174.990 0.352 0.000 1.291 136 C CA 0.719 59.961 59.018 0.373 0.000 2.218 136 C CB -0.911 26.989 27.740 0.267 0.000 2.687 136 C HN 1.000 nan 8.230 nan 0.000 0.634 137 A N 5.857 128.780 122.820 0.172 0.000 3.474 137 A HA 0.493 4.814 4.320 0.000 0.000 0.251 137 A C -2.898 174.697 177.584 0.017 0.000 1.062 137 A CA -0.626 51.496 52.037 0.143 0.000 0.945 137 A CB 0.109 19.233 19.000 0.207 0.000 1.296 137 A HN 0.709 nan 8.150 nan 0.000 0.592 138 P HA 0.194 nan 4.420 nan 0.000 0.276 138 P C -0.008 177.258 177.300 -0.057 0.000 1.243 138 P CA 0.008 63.024 63.100 -0.141 0.000 0.768 138 P CB 0.637 32.123 31.700 -0.356 0.000 0.856 139 E N 2.674 122.860 120.200 -0.022 0.000 2.652 139 E HA 0.070 4.420 4.350 0.000 0.000 0.255 139 E C 1.173 177.778 176.600 0.009 0.000 0.952 139 E CA 1.147 57.549 56.400 0.004 0.000 0.947 139 E CB -0.502 29.200 29.700 0.003 0.000 0.912 139 E HN 0.786 nan 8.360 nan 0.000 0.489 140 G N 4.035 112.856 108.800 0.036 0.000 2.225 140 G HA2 -0.301 3.659 3.960 0.000 0.000 0.254 140 G HA3 -0.301 3.659 3.960 0.000 0.000 0.254 140 G C 0.555 175.524 174.900 0.115 0.000 0.988 140 G CA 0.528 45.659 45.100 0.053 0.000 0.625 140 G HN 0.590 nan 8.290 nan 0.000 0.527 141 M N 0.518 120.201 119.600 0.139 0.000 2.848 141 M HA 0.308 4.789 4.480 0.000 0.000 0.420 141 M C 1.693 178.181 176.300 0.313 0.000 1.304 141 M CA -0.189 55.306 55.300 0.326 0.000 0.844 141 M CB 1.280 34.130 32.600 0.417 0.000 1.451 141 M HN 0.026 nan 8.290 nan 0.000 0.511 142 V N 1.909 121.929 119.914 0.177 0.000 2.220 142 V HA -0.181 3.939 4.120 0.000 0.000 0.246 142 V C -0.424 175.781 176.094 0.185 0.000 1.049 142 V CA 2.206 64.594 62.300 0.148 0.000 1.003 142 V CB -1.651 30.241 31.823 0.114 0.000 0.634 142 V HN 0.361 nan 8.190 nan 0.000 0.444 143 P HA -0.213 nan 4.420 nan 0.000 0.218 143 P C 1.479 178.919 177.300 0.234 0.000 1.149 143 P CA 1.838 65.013 63.100 0.126 0.000 0.817 143 P CB -0.194 31.537 31.700 0.051 0.000 0.785 144 W N 1.443 122.821 121.300 0.129 0.000 2.355 144 W HA -0.165 4.495 4.660 0.000 0.000 0.309 144 W C 2.471 179.103 176.519 0.188 0.000 1.206 144 W CA 1.589 59.026 57.345 0.155 0.000 1.284 144 W CB -1.352 28.277 29.460 0.282 0.000 1.145 144 W HN 0.086 nan 8.180 nan 0.000 0.502 145 H N -1.305 117.785 119.070 0.034 0.000 2.326 145 H HA -0.129 4.427 4.556 0.000 0.000 0.301 145 H C 2.217 177.514 175.328 -0.051 0.000 1.081 145 H CA 2.009 57.973 56.048 -0.139 0.000 1.334 145 H CB -0.472 29.276 29.762 -0.022 0.000 1.385 145 H HN -0.023 nan 8.280 nan 0.000 0.504 146 V N 1.036 121.040 119.914 0.149 0.000 2.287 146 V HA -0.230 3.890 4.120 0.000 0.000 0.248 146 V C 2.608 178.735 176.094 0.055 0.000 1.053 146 V CA 2.279 64.618 62.300 0.066 0.000 1.027 146 V CB -0.775 31.020 31.823 -0.046 0.000 0.646 146 V HN 0.618 nan 8.190 nan 0.000 0.447 147 T N -3.452 111.165 114.554 0.104 0.000 3.160 147 T HA 0.010 4.360 4.350 0.000 0.000 0.257 147 T C 1.396 176.256 174.700 0.266 0.000 1.147 147 T CA 0.978 63.185 62.100 0.179 0.000 1.064 147 T CB -0.001 69.047 68.868 0.301 0.000 0.949 147 T HN 0.322 nan 8.240 nan 0.000 0.526 148 S N 0.341 116.118 115.700 0.129 0.000 2.557 148 S HA 0.495 4.965 4.470 0.000 0.000 0.223 148 S C 1.645 176.344 174.600 0.165 0.000 0.969 148 S CA 0.074 58.332 58.200 0.096 0.000 0.927 148 S CB 0.058 63.103 63.200 -0.259 0.000 0.806 148 S HN 0.918 nan 8.310 nan 0.000 0.489 149 G N 1.586 110.476 108.800 0.151 0.000 2.159 149 G HA2 -0.247 3.713 3.960 0.000 0.000 0.227 149 G HA3 -0.247 3.713 3.960 0.000 0.000 0.227 149 G C 0.201 175.124 174.900 0.039 0.000 0.986 149 G CA 0.014 45.172 45.100 0.096 0.000 0.651 149 G HN 0.470 nan 8.290 nan 0.000 0.523 150 M N 1.781 121.384 119.600 0.005 0.000 3.422 150 M HA 0.420 4.900 4.480 0.000 0.000 0.248 150 M C 0.259 176.717 176.300 0.263 0.000 1.433 150 M CA 0.181 55.467 55.300 -0.025 0.000 1.592 150 M CB -0.627 31.867 32.600 -0.177 0.000 1.078 150 M HN 0.575 nan 8.290 nan 0.000 0.578 151 N N 0.267 119.148 118.700 0.300 0.000 2.710 151 N HA 0.868 5.609 4.740 0.000 0.000 0.257 151 N C -0.834 174.632 175.510 -0.073 0.000 1.327 151 N CA -0.878 52.286 53.050 0.191 0.000 0.861 151 N CB 1.326 39.860 38.487 0.079 0.000 1.532 151 N HN 0.204 nan 8.380 nan 0.000 0.499 152 G N -0.840 107.546 108.800 -0.691 0.000 2.772 152 G HA2 0.904 4.864 3.960 0.000 0.000 0.284 152 G HA3 0.904 4.864 3.960 0.000 0.000 0.284 152 G C -1.789 172.496 174.900 -1.025 0.000 1.217 152 G CA -0.290 44.285 45.100 -0.874 0.000 0.831 152 G HN 1.080 nan 8.290 nan 0.000 0.523 153 A N -1.081 121.192 122.820 -0.913 0.000 2.609 153 A HA 0.796 5.116 4.320 0.000 0.000 0.291 153 A C -1.780 175.753 177.584 -0.085 0.000 1.096 153 A CA -0.433 51.342 52.037 -0.437 0.000 0.684 153 A CB 1.565 20.301 19.000 -0.440 0.000 1.282 153 A HN 1.586 nan 8.150 nan 0.000 0.412 154 I N 0.860 121.488 120.570 0.096 0.000 2.533 154 I HA 0.657 4.827 4.170 0.000 0.000 0.290 154 I C -0.941 175.248 176.117 0.121 0.000 1.056 154 I CA -0.911 60.467 61.300 0.130 0.000 1.057 154 I CB 1.647 39.797 38.000 0.251 0.000 1.240 154 I HN 0.863 nan 8.210 nan 0.000 0.423 155 M N 8.273 127.894 119.600 0.035 0.000 2.205 155 M HA 0.496 4.976 4.480 0.000 0.000 0.344 155 M C -1.784 174.565 176.300 0.081 0.000 1.085 155 M CA -0.578 54.760 55.300 0.063 0.000 1.001 155 M CB 1.379 33.965 32.600 -0.023 0.000 1.626 155 M HN 0.420 nan 8.290 nan 0.000 0.442 156 V N 7.129 127.157 119.914 0.190 0.000 2.275 156 V HA 0.320 4.440 4.120 0.000 0.000 0.272 156 V C -0.026 176.180 176.094 0.186 0.000 1.028 156 V CA -0.620 61.768 62.300 0.148 0.000 0.810 156 V CB 0.653 32.598 31.823 0.203 0.000 1.043 156 V HN 0.846 nan 8.190 nan 0.000 0.453 157 L N 6.801 128.032 121.223 0.013 0.000 2.439 157 L HA 0.316 4.657 4.340 0.000 0.000 0.269 157 L C -2.090 174.828 176.870 0.079 0.000 1.179 157 L CA -1.439 53.392 54.840 -0.015 0.000 0.828 157 L CB 0.840 42.741 42.059 -0.263 0.000 1.106 157 L HN 0.358 nan 8.230 nan 0.000 0.467 158 P HA 0.117 nan 4.420 nan 0.000 0.272 158 P C -0.035 177.351 177.300 0.143 0.000 1.223 158 P CA -0.237 62.914 63.100 0.084 0.000 0.784 158 P CB 0.553 32.252 31.700 -0.001 0.000 0.923 159 R N 0.960 121.535 120.500 0.124 0.000 2.193 159 R HA -0.128 4.212 4.340 0.000 0.000 0.229 159 R C 0.652 176.973 176.300 0.036 0.000 1.110 159 R CA 1.296 57.456 56.100 0.099 0.000 0.988 159 R CB -0.239 30.078 30.300 0.029 0.000 0.871 159 R HN 0.518 nan 8.270 nan 0.000 0.458 160 D N -0.301 120.110 120.400 0.020 0.000 2.525 160 D HA 0.162 4.802 4.640 0.000 0.000 0.229 160 D C 0.119 176.401 176.300 -0.031 0.000 1.202 160 D CA 0.458 54.450 54.000 -0.013 0.000 0.828 160 D CB 0.327 41.115 40.800 -0.020 0.000 1.008 160 D HN 0.303 nan 8.370 nan 0.000 0.493 161 G N 0.016 108.806 108.800 -0.017 0.000 2.796 161 G HA2 -0.242 3.718 3.960 0.000 0.000 0.226 161 G HA3 -0.242 3.718 3.960 0.000 0.000 0.226 161 G C -0.310 174.486 174.900 -0.173 0.000 1.381 161 G CA -0.424 44.628 45.100 -0.080 0.000 0.867 161 G HN 0.265 nan 8.290 nan 0.000 0.552 162 L N 0.293 121.372 121.223 -0.241 0.000 2.436 162 L HA 0.528 4.868 4.340 0.000 0.000 0.265 162 L C 0.589 177.350 176.870 -0.182 0.000 1.168 162 L CA -0.325 54.316 54.840 -0.332 0.000 0.815 162 L CB 0.725 42.580 42.059 -0.340 0.000 1.109 162 L HN 0.466 nan 8.230 nan 0.000 0.462 163 K N 0.983 121.327 120.400 -0.094 0.000 2.469 163 K HA 0.332 4.652 4.320 0.000 0.000 0.254 163 K C -1.044 175.518 176.600 -0.064 0.000 0.939 163 K CA -0.819 55.421 56.287 -0.078 0.000 0.812 163 K CB 2.206 34.688 32.500 -0.031 0.000 1.301 163 K HN 0.584 nan 8.250 nan 0.000 0.433 164 D N 0.158 120.416 120.400 -0.236 0.000 2.440 164 D HA -0.052 4.589 4.640 0.000 0.000 0.269 164 D C 0.957 177.194 176.300 -0.104 0.000 1.249 164 D CA -0.161 53.632 54.000 -0.344 0.000 1.055 164 D CB 0.430 40.929 40.800 -0.502 0.000 1.104 164 D HN 0.502 nan 8.370 nan 0.000 0.561 165 E N -0.149 120.024 120.200 -0.046 0.000 2.472 165 E HA -0.208 4.142 4.350 0.000 0.000 0.200 165 E C 0.515 177.114 176.600 -0.003 0.000 1.046 165 E CA 0.946 57.344 56.400 -0.003 0.000 0.871 165 E CB -0.265 29.442 29.700 0.011 0.000 0.806 165 E HN 0.546 nan 8.360 nan 0.000 0.533 166 K N -0.274 120.114 120.400 -0.020 0.000 2.373 166 K HA 0.227 4.547 4.320 0.000 0.000 0.202 166 K C 0.739 177.325 176.600 -0.023 0.000 1.025 166 K CA 0.341 56.618 56.287 -0.017 0.000 1.115 166 K CB 0.729 33.218 32.500 -0.018 0.000 0.858 166 K HN 0.238 nan 8.250 nan 0.000 0.525 167 G N 1.534 110.318 108.800 -0.027 0.000 2.148 167 G HA2 -0.231 3.729 3.960 0.000 0.000 0.254 167 G HA3 -0.231 3.729 3.960 0.000 0.000 0.254 167 G C -0.124 174.748 174.900 -0.047 0.000 0.981 167 G CA 0.053 45.139 45.100 -0.024 0.000 0.670 167 G HN 0.177 nan 8.290 nan 0.000 0.528 168 Q N 0.020 119.776 119.800 -0.075 0.000 2.214 168 Q HA 0.481 4.821 4.340 0.000 0.000 0.251 168 Q C -2.392 173.530 176.000 -0.130 0.000 0.936 168 Q CA -2.158 53.592 55.803 -0.088 0.000 0.894 168 Q CB 0.989 29.676 28.738 -0.084 0.000 1.252 168 Q HN 0.174 nan 8.270 nan 0.000 0.448 169 P HA 0.082 nan 4.420 nan 0.000 0.266 169 P C -0.693 176.486 177.300 -0.203 0.000 1.195 169 P CA 0.347 63.365 63.100 -0.137 0.000 0.768 169 P CB 0.429 32.071 31.700 -0.097 0.000 0.838 170 L N 2.742 123.823 121.223 -0.238 0.000 2.406 170 L HA 0.352 4.693 4.340 0.000 0.000 0.270 170 L C -0.383 176.423 176.870 -0.107 0.000 0.982 170 L CA -0.221 54.404 54.840 -0.359 0.000 0.843 170 L CB 1.917 43.546 42.059 -0.717 0.000 1.225 170 L HN 0.257 nan 8.230 nan 0.000 0.412 171 T N 1.830 116.421 114.554 0.062 0.000 2.786 171 T HA 0.459 4.809 4.350 0.000 0.000 0.283 171 T C -0.667 174.196 174.700 0.272 0.000 0.992 171 T CA -0.398 61.735 62.100 0.056 0.000 0.954 171 T CB 0.668 69.509 68.868 -0.044 0.000 0.934 171 T HN 0.293 nan 8.240 nan 0.000 0.440 172 Y N 0.703 121.163 120.300 0.267 0.000 2.320 172 Y HA 0.536 5.086 4.550 0.000 0.000 0.324 172 Y C 0.667 176.565 175.900 -0.002 0.000 1.190 172 Y CA -1.235 56.910 58.100 0.075 0.000 1.215 172 Y CB 0.594 39.059 38.460 0.008 0.000 1.221 172 Y HN 0.440 nan 8.280 nan 0.000 0.486 173 D N 1.491 121.966 120.400 0.125 0.000 2.240 173 D HA 0.046 4.686 4.640 0.000 0.000 0.206 173 D C -0.091 176.260 176.300 0.086 0.000 0.963 173 D CA 1.037 55.074 54.000 0.061 0.000 0.863 173 D CB 0.397 41.217 40.800 0.032 0.000 0.973 173 D HN 0.581 nan 8.370 nan 0.000 0.501 174 K N 0.110 120.571 120.400 0.103 0.000 2.482 174 K HA 0.622 4.942 4.320 0.000 0.000 0.257 174 K C -0.997 175.552 176.600 -0.085 0.000 0.969 174 K CA -0.693 55.584 56.287 -0.018 0.000 0.842 174 K CB 3.328 35.759 32.500 -0.115 0.000 1.359 174 K HN -0.127 nan 8.250 nan 0.000 0.441 175 I N 1.288 121.711 120.570 -0.245 0.000 2.722 175 I HA 0.450 4.620 4.170 0.000 0.000 0.295 175 I C -1.903 174.007 176.117 -0.345 0.000 1.161 175 I CA -0.727 60.402 61.300 -0.285 0.000 1.032 175 I CB 1.414 39.270 38.000 -0.240 0.000 1.244 175 I HN 0.562 nan 8.210 nan 0.000 0.421 176 Y N 5.978 126.258 120.300 -0.033 0.000 2.512 176 Y HA 0.429 4.979 4.550 0.000 0.000 0.348 176 Y C -1.222 174.672 175.900 -0.010 0.000 0.990 176 Y CA -0.645 57.411 58.100 -0.073 0.000 1.033 176 Y CB 1.847 40.209 38.460 -0.164 0.000 1.259 176 Y HN 0.416 nan 8.280 nan 0.000 0.461 177 Y N 2.591 122.901 120.300 0.016 0.000 2.334 177 Y HA 0.694 5.244 4.550 0.000 0.000 0.336 177 Y C -1.500 174.310 175.900 -0.149 0.000 0.960 177 Y CA -1.834 56.234 58.100 -0.053 0.000 1.164 177 Y CB 0.915 39.359 38.460 -0.025 0.000 1.155 177 Y HN 0.350 nan 8.280 nan 0.000 0.478 178 V N 6.490 126.115 119.914 -0.481 0.000 2.328 178 V HA 0.553 4.673 4.120 0.000 0.000 0.278 178 V C 0.432 175.945 176.094 -0.969 0.000 1.021 178 V CA -0.492 61.342 62.300 -0.777 0.000 0.838 178 V CB 1.178 32.519 31.823 -0.804 0.000 0.999 178 V HN 0.998 nan 8.190 nan 0.000 0.447 179 G N 3.425 111.655 108.800 -0.950 0.000 2.319 179 G HA2 0.522 4.483 3.960 0.000 0.000 0.308 179 G HA3 0.522 4.483 3.960 0.000 0.000 0.308 179 G C -0.512 174.196 174.900 -0.320 0.000 1.117 179 G CA -0.312 44.417 45.100 -0.619 0.000 0.903 179 G HN 0.699 nan 8.290 nan 0.000 0.436 180 E N 1.332 121.436 120.200 -0.160 0.000 2.197 180 E HA 0.383 4.733 4.350 0.000 0.000 0.281 180 E C -0.631 175.941 176.600 -0.048 0.000 0.995 180 E CA -0.606 55.836 56.400 0.071 0.000 0.808 180 E CB 1.114 31.008 29.700 0.323 0.000 1.093 180 E HN 0.372 nan 8.360 nan 0.000 0.394 181 Q N 3.695 123.399 119.800 -0.159 0.000 2.330 181 Q HA 0.191 4.531 4.340 0.000 0.000 0.269 181 Q C -1.746 173.946 176.000 -0.514 0.000 1.022 181 Q CA -0.821 54.743 55.803 -0.397 0.000 0.796 181 Q CB 1.250 29.591 28.738 -0.663 0.000 1.271 181 Q HN 0.524 nan 8.270 nan 0.000 0.450 182 D N 3.403 123.572 120.400 -0.385 0.000 2.232 182 D HA 0.297 4.937 4.640 0.000 0.000 0.242 182 D C -0.822 175.249 176.300 -0.382 0.000 1.093 182 D CA -0.189 53.611 54.000 -0.332 0.000 0.845 182 D CB 0.517 41.241 40.800 -0.127 0.000 1.124 182 D HN 0.216 nan 8.370 nan 0.000 0.467 183 F N 1.059 120.850 119.950 -0.265 0.000 2.492 183 F HA 0.350 4.877 4.527 0.000 0.000 0.327 183 F C -0.413 175.144 175.800 -0.404 0.000 1.079 183 F CA -1.115 56.780 58.000 -0.175 0.000 0.967 183 F CB 1.530 40.444 39.000 -0.143 0.000 1.169 183 F HN 0.199 nan 8.300 nan 0.000 0.472 184 Y N 1.588 122.059 120.300 0.285 0.000 2.748 184 Y HA 0.434 4.984 4.550 0.000 0.000 0.359 184 Y C -0.498 175.506 175.900 0.173 0.000 1.030 184 Y CA -1.059 57.160 58.100 0.199 0.000 1.169 184 Y CB 0.655 39.201 38.460 0.143 0.000 1.127 184 Y HN 0.150 nan 8.280 nan 0.000 0.644 185 V N 4.106 124.161 119.914 0.236 0.000 2.470 185 V HA 0.172 4.292 4.120 0.000 0.000 0.276 185 V C -1.992 174.296 176.094 0.323 0.000 1.040 185 V CA -1.836 60.571 62.300 0.179 0.000 1.008 185 V CB 0.433 32.197 31.823 -0.099 0.000 0.990 185 V HN 0.384 nan 8.190 nan 0.000 0.477 186 P HA 0.233 nan 4.420 nan 0.000 0.268 186 P C -0.507 176.971 177.300 0.298 0.000 1.208 186 P CA -0.031 63.235 63.100 0.277 0.000 0.777 186 P CB 0.579 32.452 31.700 0.288 0.000 0.875 187 K N 1.154 121.666 120.400 0.187 0.000 2.395 187 K HA 0.387 4.707 4.320 0.000 0.000 0.247 187 K C -0.504 176.127 176.600 0.052 0.000 0.973 187 K CA -0.881 55.462 56.287 0.094 0.000 0.828 187 K CB 1.280 33.779 32.500 -0.000 0.000 1.272 187 K HN 0.433 nan 8.250 nan 0.000 0.439 188 D N -0.378 120.027 120.400 0.009 0.000 2.478 188 D HA 0.021 4.662 4.640 0.000 0.000 0.269 188 D C 0.575 176.868 176.300 -0.012 0.000 1.232 188 D CA -0.442 53.559 54.000 0.001 0.000 1.059 188 D CB 0.512 41.302 40.800 -0.017 0.000 1.104 188 D HN 0.539 nan 8.370 nan 0.000 0.566 189 E N -1.088 119.106 120.200 -0.011 0.000 2.265 189 E HA -0.167 4.183 4.350 0.000 0.000 0.196 189 E C 1.808 178.392 176.600 -0.026 0.000 0.996 189 E CA 0.866 57.258 56.400 -0.014 0.000 0.832 189 E CB -0.161 29.533 29.700 -0.011 0.000 0.756 189 E HN 0.547 nan 8.360 nan 0.000 0.491 190 A N -0.246 122.554 122.820 -0.033 0.000 2.066 190 A HA 0.088 4.408 4.320 0.000 0.000 0.218 190 A C 1.810 179.357 177.584 -0.062 0.000 1.157 190 A CA 1.257 53.268 52.037 -0.042 0.000 0.670 190 A CB -0.140 18.835 19.000 -0.042 0.000 0.804 190 A HN 0.388 nan 8.150 nan 0.000 0.453 191 G N -1.356 107.399 108.800 -0.075 0.000 2.163 191 G HA2 -0.196 3.764 3.960 0.000 0.000 0.213 191 G HA3 -0.196 3.764 3.960 0.000 0.000 0.213 191 G C -0.235 174.541 174.900 -0.205 0.000 0.991 191 G CA 0.062 45.091 45.100 -0.119 0.000 0.653 191 G HN 0.560 nan 8.290 nan 0.000 0.518 192 N N -0.023 118.581 118.700 -0.160 0.000 2.498 192 N HA 0.578 5.319 4.740 0.000 0.000 0.287 192 N C -0.169 175.258 175.510 -0.138 0.000 1.097 192 N CA -0.464 52.471 53.050 -0.192 0.000 0.973 192 N CB 0.464 38.898 38.487 -0.089 0.000 1.153 192 N HN 0.170 nan 8.380 nan 0.000 0.472 193 Y N 0.981 121.292 120.300 0.018 0.000 2.610 193 Y HA 0.033 4.583 4.550 0.000 0.000 0.332 193 Y C 1.023 176.923 175.900 -0.001 0.000 1.201 193 Y CA 0.308 58.429 58.100 0.035 0.000 1.465 193 Y CB 0.345 38.834 38.460 0.049 0.000 1.283 193 Y HN 0.158 nan 8.280 nan 0.000 0.563 194 K N 3.818 124.323 120.400 0.175 0.000 2.098 194 K HA 0.432 4.752 4.320 0.000 0.000 0.261 194 K C -0.564 175.958 176.600 -0.129 0.000 0.987 194 K CA -0.921 55.339 56.287 -0.046 0.000 0.916 194 K CB 1.336 33.757 32.500 -0.131 0.000 1.039 194 K HN 0.546 nan 8.250 nan 0.000 0.455 195 K N 1.743 121.945 120.400 -0.331 0.000 2.259 195 K HA 0.420 4.741 4.320 0.000 0.000 0.249 195 K C -1.157 175.164 176.600 -0.466 0.000 0.942 195 K CA -0.761 55.398 56.287 -0.213 0.000 0.816 195 K CB 1.287 33.736 32.500 -0.085 0.000 1.155 195 K HN 0.381 nan 8.250 nan 0.000 0.428 196 Y N 0.071 120.465 120.300 0.158 0.000 2.576 196 Y HA 0.176 4.726 4.550 0.000 0.000 0.346 196 Y C 1.117 177.176 175.900 0.265 0.000 1.018 196 Y CA -0.959 57.248 58.100 0.178 0.000 1.050 196 Y CB 1.391 39.949 38.460 0.163 0.000 1.280 196 Y HN 0.536 nan 8.280 nan 0.000 0.474 197 E N 0.551 120.923 120.200 0.287 0.000 2.112 197 E HA -0.009 4.341 4.350 0.000 0.000 0.190 197 E C 0.398 177.091 176.600 0.154 0.000 0.979 197 E CA 1.252 57.775 56.400 0.205 0.000 0.814 197 E CB 0.079 29.848 29.700 0.114 0.000 0.762 197 E HN 0.755 nan 8.360 nan 0.000 0.460 198 T N -3.270 111.268 114.554 -0.026 0.000 2.883 198 T HA 0.369 4.719 4.350 0.000 0.000 0.296 198 T C -2.480 171.890 174.700 -0.551 0.000 1.117 198 T CA -1.908 60.006 62.100 -0.311 0.000 1.006 198 T CB 2.312 71.125 68.868 -0.091 0.000 1.191 198 T HN -0.352 nan 8.240 nan 0.000 0.508 199 P HA 0.078 nan 4.420 nan 0.000 0.216 199 P C 1.844 179.241 177.300 0.160 0.000 1.153 199 P CA 1.274 64.276 63.100 -0.164 0.000 0.848 199 P CB -0.412 31.251 31.700 -0.061 0.000 0.787 200 G N 0.164 109.030 108.800 0.109 0.000 2.450 200 G HA2 -0.264 3.696 3.960 0.000 0.000 0.220 200 G HA3 -0.264 3.696 3.960 0.000 0.000 0.220 200 G C 1.545 176.438 174.900 -0.012 0.000 1.130 200 G CA 0.485 45.631 45.100 0.077 0.000 0.760 200 G HN 0.266 nan 8.290 nan 0.000 0.557 201 E N 0.203 120.397 120.200 -0.010 0.000 2.204 201 E HA -0.052 4.298 4.350 0.000 0.000 0.195 201 E C 2.621 179.185 176.600 -0.060 0.000 0.990 201 E CA 0.767 57.189 56.400 0.036 0.000 0.821 201 E CB -0.061 29.739 29.700 0.167 0.000 0.750 201 E HN 0.452 nan 8.360 nan 0.000 0.477 202 A N -0.264 122.347 122.820 -0.349 0.000 2.238 202 A HA -0.032 4.288 4.320 0.000 0.000 0.210 202 A C 1.539 178.859 177.584 -0.440 0.000 1.179 202 A CA -0.146 51.429 52.037 -0.769 0.000 0.827 202 A CB -0.264 17.901 19.000 -1.391 0.000 0.856 202 A HN 0.272 nan 8.150 nan 0.000 0.488 203 Y N 1.681 121.667 120.300 -0.524 0.000 2.030 203 Y HA -0.354 4.196 4.550 0.000 0.000 0.272 203 Y C 2.147 177.750 175.900 -0.495 0.000 1.185 203 Y CA 2.678 60.304 58.100 -0.790 0.000 1.120 203 Y CB -0.327 37.654 38.460 -0.798 0.000 0.955 203 Y HN 0.427 nan 8.280 nan 0.000 0.495 204 E N 0.182 120.203 120.200 -0.299 0.000 2.049 204 E HA -0.216 4.134 4.350 0.000 0.000 0.198 204 E C 1.895 178.347 176.600 -0.246 0.000 1.007 204 E CA 1.773 58.024 56.400 -0.249 0.000 0.809 204 E CB -0.505 29.145 29.700 -0.083 0.000 0.749 204 E HN 0.516 nan 8.360 nan 0.000 0.450 205 D N -0.091 120.212 120.400 -0.162 0.000 2.144 205 D HA -0.117 4.523 4.640 0.000 0.000 0.199 205 D C 1.815 178.043 176.300 -0.120 0.000 0.984 205 D CA 1.440 55.399 54.000 -0.068 0.000 0.834 205 D CB -0.395 40.456 40.800 0.085 0.000 0.955 205 D HN 0.216 nan 8.370 nan 0.000 0.465 206 A N 0.671 123.342 122.820 -0.248 0.000 1.883 206 A HA -0.161 4.159 4.320 0.000 0.000 0.217 206 A C 2.559 179.988 177.584 -0.258 0.000 1.186 206 A CA 1.424 53.338 52.037 -0.206 0.000 0.624 206 A CB -0.847 17.976 19.000 -0.294 0.000 0.822 206 A HN 0.147 nan 8.150 nan 0.000 0.444 207 V N 0.216 119.842 119.914 -0.481 0.000 2.287 207 V HA -0.295 3.825 4.120 0.000 0.000 0.248 207 V C 2.563 178.528 176.094 -0.216 0.000 1.053 207 V CA 2.492 64.550 62.300 -0.404 0.000 1.027 207 V CB -0.681 30.832 31.823 -0.516 0.000 0.646 207 V HN 0.699 nan 8.190 nan 0.000 0.447 208 K N 0.103 120.402 120.400 -0.167 0.000 2.057 208 K HA -0.183 4.137 4.320 0.000 0.000 0.207 208 K C 2.173 178.750 176.600 -0.038 0.000 1.049 208 K CA 1.580 57.817 56.287 -0.083 0.000 0.931 208 K CB -0.341 32.127 32.500 -0.053 0.000 0.714 208 K HN 0.436 nan 8.250 nan 0.000 0.440 209 A N 0.954 123.768 122.820 -0.010 0.000 1.898 209 A HA -0.150 4.170 4.320 0.000 0.000 0.216 209 A C 2.120 179.740 177.584 0.060 0.000 1.181 209 A CA 1.607 53.693 52.037 0.082 0.000 0.620 209 A CB -0.433 18.663 19.000 0.159 0.000 0.819 209 A HN 0.329 nan 8.150 nan 0.000 0.442 210 M N -1.045 118.492 119.600 -0.105 0.000 2.117 210 M HA -0.136 4.344 4.480 0.000 0.000 0.262 210 M C 2.198 178.338 176.300 -0.268 0.000 1.065 210 M CA 1.409 56.463 55.300 -0.411 0.000 1.114 210 M CB -0.345 32.015 32.600 -0.399 0.000 1.361 210 M HN 0.323 nan 8.290 nan 0.000 0.408 211 R N 0.013 120.427 120.500 -0.143 0.000 2.293 211 R HA -0.102 4.238 4.340 0.000 0.000 0.219 211 R C 2.072 178.353 176.300 -0.033 0.000 1.091 211 R CA 1.644 57.693 56.100 -0.086 0.000 1.004 211 R CB -0.689 29.570 30.300 -0.069 0.000 0.865 211 R HN 0.538 nan 8.270 nan 0.000 0.469 212 T N -1.791 112.766 114.554 0.005 0.000 3.085 212 T HA 0.049 4.399 4.350 0.000 0.000 0.263 212 T C 1.157 175.901 174.700 0.075 0.000 1.127 212 T CA 0.255 62.384 62.100 0.049 0.000 1.103 212 T CB -0.106 68.814 68.868 0.087 0.000 0.921 212 T HN 0.296 nan 8.240 nan 0.000 0.510 213 L N 0.249 121.519 121.223 0.077 0.000 4.179 213 L HA -0.144 4.196 4.340 0.000 0.000 0.418 213 L C -0.495 176.515 176.870 0.233 0.000 1.168 213 L CA 0.682 55.599 54.840 0.128 0.000 0.972 213 L CB -2.765 39.331 42.059 0.063 0.000 2.005 213 L HN 0.396 nan 8.230 nan 0.000 0.935 214 T N -0.039 114.687 114.554 0.287 0.000 2.912 214 T HA 0.464 4.814 4.350 0.000 0.000 0.326 214 T C -2.237 172.546 174.700 0.139 0.000 1.080 214 T CA -1.097 61.112 62.100 0.182 0.000 1.000 214 T CB 1.761 70.691 68.868 0.104 0.000 1.008 214 T HN -0.135 nan 8.240 nan 0.000 0.473 215 P HA 0.120 nan 4.420 nan 0.000 0.269 215 P C 1.159 178.342 177.300 -0.194 0.000 1.209 215 P CA -0.210 62.579 63.100 -0.518 0.000 0.776 215 P CB 0.597 32.001 31.700 -0.495 0.000 0.876 216 T N -1.477 113.008 114.554 -0.114 0.000 3.044 216 T HA 0.061 4.411 4.350 0.000 0.000 0.255 216 T C 0.247 174.813 174.700 -0.222 0.000 1.073 216 T CA 0.753 62.845 62.100 -0.013 0.000 1.125 216 T CB -0.410 68.602 68.868 0.240 0.000 0.908 216 T HN 0.421 nan 8.240 nan 0.000 0.480 217 H N -0.569 118.447 119.070 -0.090 0.000 2.930 217 H HA 0.716 5.273 4.556 0.000 0.000 0.371 217 H C -1.213 174.035 175.328 -0.133 0.000 1.169 217 H CA -1.092 54.919 56.048 -0.061 0.000 1.157 217 H CB 1.759 31.549 29.762 0.047 0.000 1.789 217 H HN 0.129 nan 8.280 nan 0.000 0.547 218 I N 2.779 123.322 120.570 -0.045 0.000 2.531 218 I HA 0.370 4.540 4.170 0.000 0.000 0.283 218 I C -0.825 175.170 176.117 -0.204 0.000 1.083 218 I CA -0.892 60.311 61.300 -0.161 0.000 1.071 218 I CB 1.395 39.287 38.000 -0.180 0.000 1.210 218 I HN 0.369 nan 8.210 nan 0.000 0.450 219 V N 1.820 121.619 119.914 -0.192 0.000 3.074 219 V HA 0.656 4.776 4.120 0.000 0.000 0.314 219 V C -1.122 174.928 176.094 -0.073 0.000 1.117 219 V CA -0.735 61.445 62.300 -0.200 0.000 1.014 219 V CB 2.519 34.312 31.823 -0.050 0.000 1.057 219 V HN 0.317 nan 8.190 nan 0.000 0.438 220 F N 1.629 121.489 119.950 -0.150 0.000 2.421 220 F HA 0.591 5.118 4.527 0.000 0.000 0.337 220 F C 0.993 176.681 175.800 -0.186 0.000 1.105 220 F CA -0.900 56.985 58.000 -0.193 0.000 1.049 220 F CB 0.576 39.468 39.000 -0.180 0.000 1.139 220 F HN 0.890 nan 8.300 nan 0.000 0.479 221 N N 1.730 120.410 118.700 -0.033 0.000 2.740 221 N HA -0.194 4.546 4.740 0.000 0.000 0.248 221 N C 0.989 176.480 175.510 -0.032 0.000 1.062 221 N CA 1.307 54.306 53.050 -0.086 0.000 0.704 221 N CB -0.916 37.508 38.487 -0.106 0.000 0.968 221 N HN 1.110 nan 8.380 nan 0.000 0.547 222 G N -2.734 106.067 108.800 0.001 0.000 2.234 222 G HA2 0.062 4.023 3.960 0.000 0.000 0.260 222 G HA3 0.062 4.023 3.960 0.000 0.000 0.260 222 G C 0.235 175.194 174.900 0.099 0.000 0.987 222 G CA 0.976 46.124 45.100 0.081 0.000 0.625 222 G HN 1.597 nan 8.290 nan 0.000 0.532 223 A N -1.383 121.452 122.820 0.025 0.000 2.608 223 A HA 0.760 5.080 4.320 0.000 0.000 0.292 223 A C -0.225 177.333 177.584 -0.042 0.000 1.066 223 A CA 0.120 52.153 52.037 -0.007 0.000 0.676 223 A CB 1.057 20.025 19.000 -0.053 0.000 1.277 223 A HN 1.429 nan 8.150 nan 0.000 0.413 224 V N 1.392 121.283 119.914 -0.038 0.000 2.599 224 V HA 0.397 4.517 4.120 0.000 0.000 0.300 224 V C 1.681 177.724 176.094 -0.086 0.000 1.034 224 V CA 1.895 64.154 62.300 -0.068 0.000 1.115 224 V CB 0.363 32.170 31.823 -0.027 0.000 0.934 224 V HN 2.442 nan 8.190 nan 0.000 0.485 225 G N 3.911 112.639 108.800 -0.121 0.000 2.155 225 G HA2 -0.265 3.695 3.960 0.000 0.000 0.257 225 G HA3 -0.265 3.695 3.960 0.000 0.000 0.257 225 G C 1.001 175.833 174.900 -0.113 0.000 0.983 225 G CA 0.568 45.594 45.100 -0.123 0.000 0.676 225 G HN 1.397 nan 8.290 nan 0.000 0.528 226 A N -0.586 122.170 122.820 -0.107 0.000 1.978 226 A HA 0.288 4.608 4.320 0.000 0.000 0.220 226 A C 1.844 179.369 177.584 -0.098 0.000 1.170 226 A CA 1.584 53.547 52.037 -0.124 0.000 0.636 226 A CB -0.117 18.827 19.000 -0.094 0.000 0.810 226 A HN 0.931 nan 8.150 nan 0.000 0.448 227 L N 0.990 122.167 121.223 -0.077 0.000 3.073 227 L HA 0.212 4.552 4.340 0.000 0.000 0.242 227 L C 0.358 177.163 176.870 -0.107 0.000 1.317 227 L CA -0.056 54.730 54.840 -0.090 0.000 1.081 227 L CB -0.221 41.768 42.059 -0.117 0.000 1.456 227 L HN 0.462 nan 8.230 nan 0.000 0.525 228 T N -4.489 110.016 114.554 -0.081 0.000 2.864 228 T HA 0.792 5.142 4.350 0.000 0.000 0.289 228 T C 0.709 175.451 174.700 0.070 0.000 1.082 228 T CA 0.047 62.094 62.100 -0.089 0.000 1.009 228 T CB 2.482 71.185 68.868 -0.275 0.000 1.234 228 T HN 0.295 nan 8.240 nan 0.000 0.526 229 G N 1.400 110.285 108.800 0.140 0.000 2.622 229 G HA2 -0.326 3.634 3.960 0.000 0.000 0.307 229 G HA3 -0.326 3.634 3.960 0.000 0.000 0.307 229 G C 0.465 175.430 174.900 0.107 0.000 1.226 229 G CA 0.843 46.022 45.100 0.132 0.000 0.997 229 G HN 0.830 nan 8.290 nan 0.000 0.551 230 D N 0.342 120.804 120.400 0.103 0.000 2.309 230 D HA 0.058 4.698 4.640 0.000 0.000 0.212 230 D C 1.781 178.012 176.300 -0.114 0.000 0.968 230 D CA 1.381 55.383 54.000 0.003 0.000 0.882 230 D CB -0.204 40.582 40.800 -0.023 0.000 0.918 230 D HN 0.596 nan 8.370 nan 0.000 0.503 231 H N -0.790 118.292 119.070 0.019 0.000 2.505 231 H HA 0.502 5.058 4.556 0.000 0.000 0.289 231 H C 0.318 175.602 175.328 -0.073 0.000 1.052 231 H CA -0.174 55.873 56.048 -0.002 0.000 1.156 231 H CB 0.135 29.890 29.762 -0.011 0.000 1.507 231 H HN -0.020 nan 8.280 nan 0.000 0.548 232 A N 0.907 123.738 122.820 0.019 0.000 2.425 232 A HA 0.264 4.585 4.320 0.000 0.000 0.242 232 A C 0.243 177.698 177.584 -0.215 0.000 1.077 232 A CA -0.387 51.614 52.037 -0.059 0.000 0.781 232 A CB 0.159 19.193 19.000 0.057 0.000 1.020 232 A HN 0.376 nan 8.150 nan 0.000 0.494 233 L N 0.928 121.848 121.223 -0.506 0.000 2.453 233 L HA 0.470 4.810 4.340 0.000 0.000 0.261 233 L C 0.994 177.651 176.870 -0.354 0.000 1.179 233 L CA -0.148 54.174 54.840 -0.863 0.000 0.813 233 L CB 0.847 41.786 42.059 -1.867 0.000 1.110 233 L HN 0.934 nan 8.230 nan 0.000 0.466 234 T N -1.012 113.538 114.554 -0.006 0.000 2.901 234 T HA 0.908 5.258 4.350 0.000 0.000 0.293 234 T C -0.661 174.206 174.700 0.278 0.000 1.084 234 T CA -0.548 61.661 62.100 0.181 0.000 1.008 234 T CB 2.402 71.360 68.868 0.151 0.000 1.170 234 T HN 0.913 nan 8.240 nan 0.000 0.509 235 A N 0.224 123.082 122.820 0.064 0.000 2.540 235 A HA 0.935 5.255 4.320 0.000 0.000 0.291 235 A C -1.335 176.174 177.584 -0.126 0.000 1.083 235 A CA -0.660 51.329 52.037 -0.079 0.000 0.650 235 A CB 0.666 19.404 19.000 -0.437 0.000 1.292 235 A HN 1.902 nan 8.150 nan 0.000 0.435 236 A N -0.298 122.472 122.820 -0.084 0.000 2.454 236 A HA 0.715 5.035 4.320 0.000 0.000 0.302 236 A C -0.404 177.185 177.584 0.009 0.000 1.079 236 A CA -0.491 51.531 52.037 -0.024 0.000 0.731 236 A CB 1.063 20.073 19.000 0.016 0.000 1.299 236 A HN 1.751 nan 8.150 nan 0.000 0.413 237 V N 1.546 121.487 119.914 0.044 0.000 2.644 237 V HA 0.359 4.479 4.120 0.000 0.000 0.305 237 V C 1.629 177.752 176.094 0.049 0.000 1.053 237 V CA 2.269 64.613 62.300 0.075 0.000 1.186 237 V CB 0.262 32.123 31.823 0.064 0.000 0.895 237 V HN 2.152 nan 8.190 nan 0.000 0.490 238 G N 3.554 112.378 108.800 0.040 0.000 2.234 238 G HA2 -0.197 3.763 3.960 0.000 0.000 0.235 238 G HA3 -0.197 3.763 3.960 0.000 0.000 0.235 238 G C 0.129 175.039 174.900 0.018 0.000 0.997 238 G CA 0.119 45.228 45.100 0.014 0.000 0.623 238 G HN 0.651 nan 8.290 nan 0.000 0.514 239 E N 0.832 121.060 120.200 0.046 0.000 2.354 239 E HA 0.446 4.796 4.350 0.000 0.000 0.269 239 E C 0.345 176.953 176.600 0.014 0.000 1.036 239 E CA -0.328 56.099 56.400 0.046 0.000 0.876 239 E CB 0.526 30.266 29.700 0.066 0.000 1.009 239 E HN 0.329 nan 8.360 nan 0.000 0.416 240 R N 1.708 122.181 120.500 -0.045 0.000 2.229 240 R HA 0.331 4.671 4.340 0.000 0.000 0.328 240 R C -0.940 175.202 176.300 -0.264 0.000 1.009 240 R CA -0.451 55.502 56.100 -0.245 0.000 0.864 240 R CB 1.104 31.322 30.300 -0.136 0.000 1.085 240 R HN 0.187 nan 8.270 nan 0.000 0.453 241 V N 4.815 124.520 119.914 -0.349 0.000 2.540 241 V HA 0.344 4.465 4.120 0.000 0.000 0.302 241 V C -0.768 175.173 176.094 -0.255 0.000 1.035 241 V CA -0.958 61.253 62.300 -0.148 0.000 0.873 241 V CB 1.876 33.805 31.823 0.176 0.000 0.992 241 V HN 0.503 nan 8.190 nan 0.000 0.428 242 L N 5.887 126.981 121.223 -0.215 0.000 2.296 242 L HA 0.691 5.031 4.340 0.000 0.000 0.286 242 L C -0.557 176.291 176.870 -0.036 0.000 1.023 242 L CA 0.063 54.803 54.840 -0.167 0.000 0.812 242 L CB 1.686 43.449 42.059 -0.494 0.000 1.223 242 L HN 0.466 nan 8.230 nan 0.000 0.421 243 V N 6.220 126.191 119.914 0.096 0.000 2.350 243 V HA 0.379 4.499 4.120 0.000 0.000 0.285 243 V C -0.212 176.005 176.094 0.205 0.000 1.014 243 V CA -0.713 61.670 62.300 0.138 0.000 0.831 243 V CB 1.565 33.445 31.823 0.094 0.000 1.000 243 V HN 0.512 nan 8.190 nan 0.000 0.433 244 V N 4.815 124.844 119.914 0.192 0.000 2.498 244 V HA 0.361 4.481 4.120 0.000 0.000 0.279 244 V C -0.219 176.087 176.094 0.353 0.000 1.048 244 V CA -0.328 62.126 62.300 0.257 0.000 0.967 244 V CB 1.022 32.955 31.823 0.182 0.000 0.988 244 V HN 0.930 nan 8.190 nan 0.000 0.473 245 H N 2.906 122.135 119.070 0.265 0.000 2.609 245 H HA 0.654 5.210 4.556 0.000 0.000 0.344 245 H C -0.258 175.190 175.328 0.199 0.000 1.040 245 H CA -0.235 55.941 56.048 0.213 0.000 1.216 245 H CB 1.525 31.446 29.762 0.265 0.000 1.529 245 H HN 0.790 nan 8.280 nan 0.000 0.519 246 S N 4.611 120.531 115.700 0.367 0.000 2.568 246 S HA 0.450 4.920 4.470 0.000 0.000 0.293 246 S C -1.135 173.600 174.600 0.224 0.000 1.089 246 S CA -0.950 57.422 58.200 0.285 0.000 0.945 246 S CB 2.470 65.820 63.200 0.251 0.000 1.077 246 S HN 0.624 nan 8.310 nan 0.000 0.485 247 Q N 0.681 120.575 119.800 0.156 0.000 2.406 247 Q HA 0.481 4.821 4.340 0.000 0.000 0.244 247 Q C -0.021 176.017 176.000 0.063 0.000 0.884 247 Q CA -0.321 55.541 55.803 0.099 0.000 0.813 247 Q CB 1.600 30.405 28.738 0.112 0.000 1.368 247 Q HN 0.985 nan 8.270 nan 0.000 0.439 248 A N 3.047 125.879 122.820 0.020 0.000 2.206 248 A HA -0.008 4.312 4.320 0.000 0.000 0.211 248 A C 1.131 178.697 177.584 -0.030 0.000 1.158 248 A CA 1.444 53.475 52.037 -0.009 0.000 0.761 248 A CB 0.121 19.086 19.000 -0.058 0.000 0.801 248 A HN 0.628 nan 8.150 nan 0.000 0.473 249 N N -1.859 116.841 118.700 0.000 0.000 2.104 249 N HA 0.133 4.873 4.740 0.000 0.000 0.227 249 N C 0.088 175.624 175.510 0.043 0.000 1.321 249 N CA -0.035 53.021 53.050 0.010 0.000 0.877 249 N CB 0.564 39.059 38.487 0.014 0.000 1.117 249 N HN 0.327 nan 8.380 nan 0.000 0.486 250 R N 0.172 120.701 120.500 0.049 0.000 2.698 250 R HA 0.289 4.629 4.340 0.000 0.000 0.275 250 R C -1.478 174.847 176.300 0.041 0.000 1.001 250 R CA -0.623 55.509 56.100 0.054 0.000 0.896 250 R CB 0.963 31.305 30.300 0.071 0.000 1.218 250 R HN 0.010 nan 8.270 nan 0.000 0.462 251 D N 1.113 121.532 120.400 0.032 0.000 2.423 251 D HA 0.132 4.772 4.640 0.000 0.000 0.238 251 D C -0.192 176.106 176.300 -0.002 0.000 1.142 251 D CA 0.727 54.738 54.000 0.018 0.000 0.884 251 D CB 1.547 42.354 40.800 0.011 0.000 1.199 251 D HN 0.420 nan 8.370 nan 0.000 0.438 252 T N -0.327 114.210 114.554 -0.029 0.000 2.841 252 T HA 0.595 4.946 4.350 0.000 0.000 0.296 252 T C -1.428 173.182 174.700 -0.150 0.000 1.166 252 T CA -0.984 61.070 62.100 -0.077 0.000 1.007 252 T CB 1.033 69.864 68.868 -0.062 0.000 1.253 252 T HN 0.511 nan 8.240 nan 0.000 0.511 253 R N 1.880 122.252 120.500 -0.214 0.000 2.718 253 R HA 0.387 4.727 4.340 0.000 0.000 0.266 253 R C -3.204 172.814 176.300 -0.472 0.000 1.776 253 R CA -1.767 54.158 56.100 -0.292 0.000 1.567 253 R CB 0.649 30.852 30.300 -0.162 0.000 1.336 253 R HN 0.320 nan 8.270 nan 0.000 0.619 254 P HA -0.025 nan 4.420 nan 0.000 0.267 254 P C -1.003 175.581 177.300 -1.193 0.000 1.200 254 P CA 0.339 62.836 63.100 -1.005 0.000 0.772 254 P CB 0.376 31.477 31.700 -1.000 0.000 0.855 255 H N 1.448 120.003 119.070 -0.858 0.000 3.086 255 H HA 0.508 5.064 4.556 0.000 0.000 0.353 255 H C -1.935 173.307 175.328 -0.144 0.000 1.134 255 H CA -0.858 54.897 56.048 -0.488 0.000 1.248 255 H CB 0.668 30.340 29.762 -0.149 0.000 1.878 255 H HN 0.177 nan 8.280 nan 0.000 0.527 256 L N 6.515 127.441 121.223 -0.496 0.000 2.264 256 L HA 0.432 4.772 4.340 0.000 0.000 0.287 256 L C -0.898 175.755 176.870 -0.361 0.000 1.039 256 L CA -0.253 54.507 54.840 -0.133 0.000 0.829 256 L CB 0.087 42.090 42.059 -0.094 0.000 1.211 256 L HN 0.653 nan 8.230 nan 0.000 0.427 257 I N 6.590 127.212 120.570 0.087 0.000 2.581 257 I HA 0.236 4.406 4.170 0.000 0.000 0.285 257 I C 1.383 177.618 176.117 0.197 0.000 1.129 257 I CA 0.942 62.389 61.300 0.245 0.000 1.397 257 I CB 0.026 38.234 38.000 0.347 0.000 1.399 257 I HN 0.930 nan 8.210 nan 0.000 0.537 258 G N 4.144 113.002 108.800 0.096 0.000 2.195 258 G HA2 -0.152 3.809 3.960 0.000 0.000 0.224 258 G HA3 -0.152 3.809 3.960 0.000 0.000 0.224 258 G C 0.269 175.262 174.900 0.155 0.000 0.990 258 G CA -0.234 44.911 45.100 0.075 0.000 0.639 258 G HN 0.959 nan 8.290 nan 0.000 0.514 259 G N -1.367 107.387 108.800 -0.077 0.000 3.247 259 G HA2 0.787 4.747 3.960 0.000 0.000 0.226 259 G HA3 0.787 4.747 3.960 0.000 0.000 0.226 259 G C -0.867 173.502 174.900 -0.885 0.000 1.220 259 G CA -0.054 44.800 45.100 -0.410 0.000 0.875 259 G HN 0.661 nan 8.290 nan 0.000 0.606 260 H N -2.566 116.021 119.070 -0.804 0.000 2.918 260 H HA 0.556 5.112 4.556 0.000 0.000 0.303 260 H C -0.159 174.945 175.328 -0.374 0.000 1.380 260 H CA -0.169 55.673 56.048 -0.344 0.000 1.134 260 H CB 1.574 31.274 29.762 -0.102 0.000 1.842 260 H HN 0.806 nan 8.280 nan 0.000 0.533 261 G N 0.235 109.049 108.800 0.024 0.000 2.655 261 G HA2 0.163 4.124 3.960 0.000 0.000 0.334 261 G HA3 0.163 4.124 3.960 0.000 0.000 0.334 261 G C -0.238 174.569 174.900 -0.155 0.000 1.099 261 G CA -0.393 44.556 45.100 -0.252 0.000 1.075 261 G HN 0.556 nan 8.290 nan 0.000 0.463 262 D N 1.101 121.505 120.400 0.007 0.000 2.123 262 D HA -0.084 4.556 4.640 0.000 0.000 0.196 262 D C -0.159 175.747 176.300 -0.656 0.000 0.992 262 D CA 1.630 55.488 54.000 -0.235 0.000 0.833 262 D CB 0.114 40.856 40.800 -0.096 0.000 0.954 262 D HN 0.480 nan 8.370 nan 0.000 0.455 263 Y N -0.803 119.421 120.300 -0.127 0.000 2.354 263 Y HA 0.440 4.990 4.550 0.000 0.000 0.330 263 Y C -0.429 175.170 175.900 -0.503 0.000 1.011 263 Y CA -0.824 57.046 58.100 -0.384 0.000 1.099 263 Y CB 2.153 40.341 38.460 -0.454 0.000 1.179 263 Y HN -0.404 nan 8.280 nan 0.000 0.442 264 V N 2.598 122.182 119.914 -0.550 0.000 2.656 264 V HA 0.341 4.461 4.120 0.000 0.000 0.307 264 V C -1.083 174.704 176.094 -0.512 0.000 1.051 264 V CA -1.117 60.858 62.300 -0.540 0.000 0.893 264 V CB 2.320 33.700 31.823 -0.738 0.000 0.999 264 V HN 0.761 nan 8.190 nan 0.000 0.426 265 W N 3.342 124.604 121.300 -0.063 0.000 2.313 265 W HA 0.420 5.080 4.660 0.001 0.000 0.315 265 W C 0.992 177.485 176.519 -0.043 0.000 0.917 265 W CA -0.363 56.976 57.345 -0.010 0.000 1.626 265 W CB 1.261 30.760 29.460 0.065 0.000 1.574 265 W HN 0.859 nan 8.180 nan 0.000 0.395 266 A N 1.749 124.619 122.820 0.083 0.000 1.917 266 A HA -0.236 4.084 4.320 0.000 0.000 0.219 266 A C 1.885 179.559 177.584 0.149 0.000 1.182 266 A CA 2.669 54.795 52.037 0.148 0.000 0.633 266 A CB -0.613 18.482 19.000 0.159 0.000 0.819 266 A HN 0.408 nan 8.150 nan 0.000 0.448 267 T N -4.355 110.257 114.554 0.097 0.000 3.145 267 T HA 0.438 4.788 4.350 0.000 0.000 0.255 267 T C 1.187 175.858 174.700 -0.048 0.000 1.039 267 T CA 0.906 63.030 62.100 0.041 0.000 0.928 267 T CB -0.074 68.811 68.868 0.029 0.000 1.029 267 T HN 1.714 nan 8.240 nan 0.000 0.554 268 G N 2.116 110.904 108.800 -0.021 0.000 2.233 268 G HA2 -0.248 3.712 3.960 0.000 0.000 0.270 268 G HA3 -0.248 3.712 3.960 0.000 0.000 0.270 268 G C -0.133 174.395 174.900 -0.619 0.000 1.011 268 G CA -0.017 44.942 45.100 -0.235 0.000 0.762 268 G HN 0.561 nan 8.290 nan 0.000 0.511 269 K N -0.040 120.127 120.400 -0.389 0.000 2.367 269 K HA 0.478 4.798 4.320 0.000 0.000 0.263 269 K C 0.651 177.094 176.600 -0.261 0.000 1.000 269 K CA -1.224 54.786 56.287 -0.462 0.000 0.891 269 K CB 0.668 33.033 32.500 -0.225 0.000 1.117 269 K HN -0.005 nan 8.250 nan 0.000 0.443 270 F N 1.046 120.847 119.950 -0.249 0.000 2.494 270 F HA -0.020 4.507 4.527 0.000 0.000 0.298 270 F C 1.848 177.636 175.800 -0.019 0.000 1.106 270 F CA 0.640 58.459 58.000 -0.302 0.000 1.452 270 F CB -0.369 38.383 39.000 -0.415 0.000 1.085 270 F HN 0.353 nan 8.300 nan 0.000 0.569 271 R N 0.131 120.727 120.500 0.161 0.000 2.280 271 R HA -0.016 4.324 4.340 0.000 0.000 0.207 271 R C 0.107 176.508 176.300 0.167 0.000 1.043 271 R CA 0.337 56.524 56.100 0.144 0.000 1.006 271 R CB -0.302 30.056 30.300 0.098 0.000 0.885 271 R HN 0.231 nan 8.270 nan 0.000 0.467 272 N N 1.826 120.659 118.700 0.222 0.000 2.498 272 N HA 0.198 4.938 4.740 0.000 0.000 0.287 272 N C -2.466 173.236 175.510 0.320 0.000 1.097 272 N CA -1.444 51.738 53.050 0.220 0.000 0.973 272 N CB 1.227 39.829 38.487 0.192 0.000 1.153 272 N HN -0.025 nan 8.380 nan 0.000 0.472 273 P HA 0.165 nan 4.420 nan 0.000 0.272 273 P C -2.548 174.728 177.300 -0.041 0.000 1.223 273 P CA -0.846 62.330 63.100 0.126 0.000 0.784 273 P CB 0.071 31.800 31.700 0.049 0.000 0.923 274 P HA 0.171 nan 4.420 nan 0.000 0.274 274 P C -0.553 176.517 177.300 -0.383 0.000 1.237 274 P CA -0.043 62.579 63.100 -0.797 0.000 0.793 274 P CB 0.774 31.653 31.700 -1.368 0.000 0.977 275 D N 0.997 121.175 120.400 -0.371 0.000 2.255 275 D HA 0.318 4.958 4.640 0.000 0.000 0.249 275 D C 0.242 176.384 176.300 -0.264 0.000 1.078 275 D CA -0.062 53.802 54.000 -0.226 0.000 0.896 275 D CB 0.950 41.651 40.800 -0.164 0.000 1.194 275 D HN 0.225 nan 8.370 nan 0.000 0.429 276 L N 1.123 122.216 121.223 -0.216 0.000 2.352 276 L HA 0.243 4.583 4.340 0.000 0.000 0.269 276 L C 0.386 177.117 176.870 -0.231 0.000 1.034 276 L CA -0.813 53.850 54.840 -0.296 0.000 0.806 276 L CB 0.887 42.779 42.059 -0.279 0.000 1.244 276 L HN 0.310 nan 8.230 nan 0.000 0.447 277 D N 0.465 120.700 120.400 -0.275 0.000 2.751 277 D HA -0.150 4.490 4.640 0.000 0.000 0.233 277 D C 0.077 176.349 176.300 -0.045 0.000 1.149 277 D CA 0.840 54.728 54.000 -0.188 0.000 0.682 277 D CB -0.640 40.042 40.800 -0.197 0.000 1.068 277 D HN 0.485 nan 8.370 nan 0.000 0.429 278 Q N 0.163 119.955 119.800 -0.014 0.000 2.364 278 Q HA 0.083 4.423 4.340 0.000 0.000 0.267 278 Q C 1.790 177.995 176.000 0.341 0.000 0.999 278 Q CA 0.301 56.194 55.803 0.151 0.000 0.886 278 Q CB 0.818 29.649 28.738 0.155 0.000 1.243 278 Q HN 0.598 nan 8.270 nan 0.000 0.415 279 E N 0.669 121.070 120.200 0.335 0.000 2.166 279 E HA 0.054 4.404 4.350 0.000 0.000 0.192 279 E C -0.268 176.570 176.600 0.396 0.000 0.967 279 E CA 0.557 57.160 56.400 0.338 0.000 0.840 279 E CB 0.448 30.287 29.700 0.232 0.000 0.795 279 E HN 0.402 nan 8.360 nan 0.000 0.470 280 T N 0.446 115.182 114.554 0.304 0.000 2.923 280 T HA 0.470 4.821 4.350 0.000 0.000 0.311 280 T C -1.844 173.001 174.700 0.242 0.000 1.183 280 T CA -0.817 61.313 62.100 0.050 0.000 1.020 280 T CB 1.293 70.089 68.868 -0.121 0.000 1.165 280 T HN 0.397 nan 8.240 nan 0.000 0.482 281 W N 1.687 122.994 121.300 0.012 0.000 3.033 281 W HA 0.804 5.464 4.660 0.000 0.000 0.336 281 W C -1.742 174.765 176.519 -0.019 0.000 1.173 281 W CA -1.298 56.046 57.345 -0.002 0.000 1.185 281 W CB 0.957 30.423 29.460 0.010 0.000 1.425 281 W HN 0.439 nan 8.180 nan 0.000 0.536 282 L N 4.378 125.693 121.223 0.153 0.000 2.264 282 L HA 0.531 4.871 4.340 0.000 0.000 0.289 282 L C -0.813 176.115 176.870 0.096 0.000 1.044 282 L CA -0.986 53.886 54.840 0.053 0.000 0.807 282 L CB 0.611 42.694 42.059 0.041 0.000 1.192 282 L HN 0.675 nan 8.230 nan 0.000 0.425 283 I N 7.665 128.261 120.570 0.044 0.000 2.328 283 I HA 0.286 4.456 4.170 0.000 0.000 0.287 283 I C -2.104 174.040 176.117 0.045 0.000 1.012 283 I CA -1.885 59.458 61.300 0.071 0.000 1.195 283 I CB 1.706 39.740 38.000 0.057 0.000 1.350 283 I HN 0.414 nan 8.210 nan 0.000 0.464 284 P HA 0.052 nan 4.420 nan 0.000 0.269 284 P C 0.311 177.649 177.300 0.063 0.000 1.209 284 P CA -0.173 62.957 63.100 0.051 0.000 0.776 284 P CB 0.570 32.301 31.700 0.052 0.000 0.876 285 G N 1.256 110.090 108.800 0.056 0.000 2.353 285 G HA2 0.319 4.279 3.960 0.000 0.000 0.239 285 G HA3 0.319 4.279 3.960 0.000 0.000 0.239 285 G C 0.908 175.862 174.900 0.089 0.000 1.295 285 G CA 0.300 45.438 45.100 0.063 0.000 0.884 285 G HN 0.895 nan 8.290 nan 0.000 0.537 286 G N 0.919 109.787 108.800 0.112 0.000 2.132 286 G HA2 -0.088 3.873 3.960 0.000 0.000 0.228 286 G HA3 -0.088 3.873 3.960 0.000 0.000 0.228 286 G C 0.262 175.317 174.900 0.258 0.000 1.000 286 G CA 0.496 45.724 45.100 0.214 0.000 0.693 286 G HN 1.250 nan 8.290 nan 0.000 0.515 287 T N -0.612 114.039 114.554 0.162 0.000 2.896 287 T HA 0.830 5.180 4.350 0.000 0.000 0.297 287 T C -0.215 174.551 174.700 0.110 0.000 1.108 287 T CA 0.168 62.351 62.100 0.138 0.000 1.004 287 T CB 2.206 71.131 68.868 0.095 0.000 1.159 287 T HN 1.550 nan 8.240 nan 0.000 0.499 288 A N 0.748 123.607 122.820 0.066 0.000 2.355 288 A HA 0.933 5.253 4.320 0.000 0.000 0.317 288 A C 0.103 177.719 177.584 0.053 0.000 1.094 288 A CA -0.589 51.494 52.037 0.077 0.000 0.764 288 A CB 1.333 20.347 19.000 0.023 0.000 1.230 288 A HN 1.104 nan 8.150 nan 0.000 0.448 289 G N -0.441 108.454 108.800 0.159 0.000 2.630 289 G HA2 0.829 4.789 3.960 0.000 0.000 0.296 289 G HA3 0.829 4.789 3.960 0.000 0.000 0.296 289 G C -0.761 174.290 174.900 0.252 0.000 1.285 289 G CA -0.128 45.085 45.100 0.188 0.000 0.958 289 G HN 1.742 nan 8.290 nan 0.000 0.479 290 A N -0.924 122.069 122.820 0.289 0.000 2.455 290 A HA 0.902 5.222 4.320 0.000 0.000 0.300 290 A C -0.435 177.351 177.584 0.336 0.000 1.040 290 A CA -0.050 52.198 52.037 0.352 0.000 0.697 290 A CB 1.629 20.871 19.000 0.405 0.000 1.265 290 A HN 2.088 nan 8.150 nan 0.000 0.407 291 A N 1.319 124.291 122.820 0.253 0.000 2.356 291 A HA 0.775 5.095 4.320 0.000 0.000 0.310 291 A C -1.329 176.401 177.584 0.243 0.000 1.075 291 A CA -0.392 51.684 52.037 0.066 0.000 0.746 291 A CB 0.804 19.707 19.000 -0.161 0.000 1.221 291 A HN 1.461 nan 8.150 nan 0.000 0.443 292 F N 2.569 122.591 119.950 0.121 0.000 2.458 292 F HA 0.708 5.236 4.527 0.000 0.000 0.336 292 F C -1.224 174.679 175.800 0.172 0.000 1.114 292 F CA -0.696 57.425 58.000 0.200 0.000 0.987 292 F CB 1.347 40.544 39.000 0.328 0.000 1.130 292 F HN 0.597 nan 8.300 nan 0.000 0.458 293 Y N 3.378 123.550 120.300 -0.214 0.000 2.513 293 Y HA 0.462 5.012 4.550 0.000 0.000 0.340 293 Y C -1.177 174.481 175.900 -0.404 0.000 1.055 293 Y CA -0.975 56.972 58.100 -0.255 0.000 1.020 293 Y CB 2.040 40.229 38.460 -0.452 0.000 1.301 293 Y HN 0.533 nan 8.280 nan 0.000 0.453 294 T N 7.060 121.086 114.554 -0.881 0.000 2.770 294 T HA 0.381 4.732 4.350 0.000 0.000 0.297 294 T C -0.728 173.329 174.700 -1.072 0.000 0.997 294 T CA -0.262 61.440 62.100 -0.664 0.000 0.949 294 T CB -0.352 68.359 68.868 -0.261 0.000 0.941 294 T HN 0.354 nan 8.240 nan 0.000 0.457 295 F N 2.997 122.581 119.950 -0.610 0.000 2.529 295 F HA 0.230 4.757 4.527 0.000 0.000 0.365 295 F C 1.791 177.447 175.800 -0.241 0.000 1.102 295 F CA -0.082 57.673 58.000 -0.408 0.000 1.271 295 F CB 0.684 39.545 39.000 -0.231 0.000 1.120 295 F HN 0.323 nan 8.300 nan 0.000 0.579 296 R N 0.948 121.461 120.500 0.023 0.000 2.487 296 R HA 0.196 4.536 4.340 0.000 0.000 0.272 296 R C -0.463 175.833 176.300 -0.007 0.000 0.928 296 R CA 0.128 56.221 56.100 -0.011 0.000 1.077 296 R CB 0.551 30.812 30.300 -0.065 0.000 1.265 296 R HN 0.556 nan 8.270 nan 0.000 0.537 297 Q N 0.881 120.761 119.800 0.134 0.000 2.331 297 Q HA 0.443 4.784 4.340 0.000 0.000 0.272 297 Q C -2.536 173.644 176.000 0.300 0.000 1.062 297 Q CA -1.926 53.888 55.803 0.018 0.000 0.806 297 Q CB 3.432 32.056 28.738 -0.189 0.000 1.312 297 Q HN -0.053 nan 8.270 nan 0.000 0.431 298 P HA 0.525 nan 4.420 nan 0.000 0.279 298 P C 0.084 177.611 177.300 0.378 0.000 1.282 298 P CA 0.262 63.553 63.100 0.318 0.000 0.788 298 P CB 1.042 32.898 31.700 0.262 0.000 1.139 299 G N -1.738 107.233 108.800 0.285 0.000 2.422 299 G HA2 -0.039 3.921 3.960 0.000 0.000 0.607 299 G HA3 -0.039 3.921 3.960 0.000 0.000 0.607 299 G C -1.345 173.678 174.900 0.204 0.000 1.270 299 G CA -0.566 44.653 45.100 0.198 0.000 0.992 299 G HN 0.452 nan 8.290 nan 0.000 0.499 300 V N 0.798 120.765 119.914 0.089 0.000 2.509 300 V HA 0.653 4.773 4.120 0.000 0.000 0.284 300 V C -0.418 175.717 176.094 0.068 0.000 1.047 300 V CA -0.188 62.182 62.300 0.116 0.000 0.952 300 V CB 0.969 32.788 31.823 -0.006 0.000 0.988 300 V HN 0.628 nan 8.190 nan 0.000 0.469 301 Y N 1.862 122.281 120.300 0.198 0.000 2.485 301 Y HA 0.742 5.293 4.550 0.000 0.000 0.345 301 Y C 0.308 176.395 175.900 0.311 0.000 0.998 301 Y CA -0.809 57.451 58.100 0.267 0.000 1.059 301 Y CB 2.028 40.709 38.460 0.369 0.000 1.234 301 Y HN 0.678 nan 8.280 nan 0.000 0.461 302 A N 2.133 125.235 122.820 0.470 0.000 2.304 302 A HA 0.586 4.906 4.320 0.000 0.000 0.323 302 A C -2.079 175.827 177.584 0.538 0.000 1.195 302 A CA -0.579 51.769 52.037 0.518 0.000 0.826 302 A CB 0.333 19.611 19.000 0.463 0.000 1.184 302 A HN 0.676 nan 8.150 nan 0.000 0.496 303 Y N 3.279 123.820 120.300 0.403 0.000 2.334 303 Y HA 0.531 5.081 4.550 0.000 0.000 0.336 303 Y C -0.324 175.785 175.900 0.348 0.000 0.960 303 Y CA -0.707 57.600 58.100 0.345 0.000 1.164 303 Y CB 1.421 40.089 38.460 0.346 0.000 1.155 303 Y HN 0.832 nan 8.280 nan 0.000 0.478 304 V N 3.178 123.018 119.914 -0.123 0.000 3.130 304 V HA 0.556 4.677 4.120 0.000 0.000 0.310 304 V C -0.886 175.094 176.094 -0.189 0.000 1.158 304 V CA -1.243 60.981 62.300 -0.127 0.000 1.029 304 V CB 1.950 33.619 31.823 -0.257 0.000 1.057 304 V HN 0.812 nan 8.190 nan 0.000 0.436 305 N N 1.334 119.954 118.700 -0.133 0.000 2.430 305 N HA 0.122 4.862 4.740 0.000 0.000 0.265 305 N C 0.413 175.807 175.510 -0.194 0.000 1.100 305 N CA 0.088 53.052 53.050 -0.142 0.000 0.961 305 N CB 0.419 38.837 38.487 -0.115 0.000 1.075 305 N HN 0.959 nan 8.380 nan 0.000 0.478 306 H N 3.003 121.940 119.070 -0.221 0.000 2.572 306 H HA 0.017 4.574 4.556 0.000 0.000 0.278 306 H C -0.429 174.814 175.328 -0.141 0.000 1.050 306 H CA 0.169 56.102 56.048 -0.191 0.000 1.168 306 H CB -0.199 29.417 29.762 -0.243 0.000 1.316 306 H HN 0.630 nan 8.280 nan 0.000 0.610 307 N N 0.787 119.441 118.700 -0.076 0.000 2.469 307 N HA 0.039 4.779 4.740 0.000 0.000 0.239 307 N C 1.155 176.593 175.510 -0.119 0.000 1.053 307 N CA -0.296 52.721 53.050 -0.054 0.000 0.937 307 N CB 0.482 38.934 38.487 -0.058 0.000 1.163 307 N HN 0.174 nan 8.380 nan 0.000 0.509 308 L N 3.268 124.427 121.223 -0.106 0.000 2.261 308 L HA -0.191 4.149 4.340 0.000 0.000 0.216 308 L C 1.660 178.535 176.870 0.009 0.000 1.114 308 L CA 0.916 55.723 54.840 -0.054 0.000 0.777 308 L CB -0.352 41.721 42.059 0.023 0.000 0.910 308 L HN 0.730 nan 8.230 nan 0.000 0.440 309 I N -0.411 120.143 120.570 -0.027 0.000 2.233 309 I HA -0.209 3.962 4.170 0.000 0.000 0.243 309 I C 2.382 178.450 176.117 -0.081 0.000 1.093 309 I CA 1.133 62.417 61.300 -0.027 0.000 1.380 309 I CB -0.233 37.750 38.000 -0.029 0.000 1.067 309 I HN 0.225 nan 8.210 nan 0.000 0.413 310 E N 1.038 121.168 120.200 -0.117 0.000 2.153 310 E HA -0.197 4.154 4.350 0.000 0.000 0.194 310 E C 2.236 178.681 176.600 -0.260 0.000 0.988 310 E CA 1.257 57.559 56.400 -0.163 0.000 0.811 310 E CB -0.100 29.514 29.700 -0.144 0.000 0.746 310 E HN 0.525 nan 8.360 nan 0.000 0.466 311 A N 0.556 123.173 122.820 -0.339 0.000 1.843 311 A HA -0.053 4.268 4.320 0.000 0.000 0.213 311 A C 1.646 178.851 177.584 -0.632 0.000 1.202 311 A CA 0.831 52.508 52.037 -0.601 0.000 0.607 311 A CB -0.448 18.049 19.000 -0.839 0.000 0.847 311 A HN 0.156 nan 8.150 nan 0.000 0.445 312 F N -0.288 119.575 119.950 -0.146 0.000 2.743 312 F HA 0.174 4.701 4.527 0.000 0.000 0.297 312 F C 2.248 177.990 175.800 -0.097 0.000 1.131 312 F CA 0.658 58.593 58.000 -0.109 0.000 1.426 312 F CB 0.299 39.246 39.000 -0.087 0.000 1.116 312 F HN 0.166 nan 8.300 nan 0.000 0.583 313 E N -0.310 119.897 120.200 0.011 0.000 2.228 313 E HA 0.208 4.558 4.350 0.000 0.000 0.197 313 E C 2.200 178.751 176.600 -0.082 0.000 0.909 313 E CA 0.490 56.877 56.400 -0.021 0.000 0.911 313 E CB -0.141 29.546 29.700 -0.022 0.000 0.887 313 E HN 0.299 nan 8.360 nan 0.000 0.481 314 L N -0.543 120.605 121.223 -0.125 0.000 2.446 314 L HA 0.206 4.546 4.340 0.000 0.000 0.219 314 L C 1.398 178.172 176.870 -0.159 0.000 1.116 314 L CA 0.849 55.597 54.840 -0.154 0.000 0.844 314 L CB 0.093 42.060 42.059 -0.154 0.000 0.970 314 L HN 0.305 nan 8.230 nan 0.000 0.457 315 G N -0.305 108.366 108.800 -0.216 0.000 2.205 315 G HA2 -0.190 3.770 3.960 0.000 0.000 0.180 315 G HA3 -0.190 3.770 3.960 0.000 0.000 0.180 315 G C 0.494 175.097 174.900 -0.496 0.000 1.004 315 G CA -0.133 44.809 45.100 -0.264 0.000 0.670 315 G HN 0.328 nan 8.290 nan 0.000 0.496 316 A N 0.240 122.689 122.820 -0.619 0.000 3.077 316 A HA 0.822 5.142 4.320 0.000 0.000 0.255 316 A C 0.771 177.598 177.584 -1.261 0.000 1.728 316 A CA 1.355 52.734 52.037 -1.097 0.000 1.383 316 A CB -0.818 17.790 19.000 -0.653 0.000 1.097 316 A HN 2.068 nan 8.150 nan 0.000 0.634 317 A N -0.070 122.101 122.820 -1.081 0.000 2.488 317 A HA 0.809 5.129 4.320 0.000 0.000 0.298 317 A C -0.003 177.488 177.584 -0.156 0.000 1.044 317 A CA 0.077 51.806 52.037 -0.514 0.000 0.693 317 A CB 1.141 19.806 19.000 -0.559 0.000 1.272 317 A HN 1.334 nan 8.150 nan 0.000 0.402 318 G N -0.085 108.855 108.800 0.234 0.000 2.818 318 G HA2 0.709 4.670 3.960 0.000 0.000 0.286 318 G HA3 0.709 4.670 3.960 0.000 0.000 0.286 318 G C -1.209 173.839 174.900 0.246 0.000 1.364 318 G CA -0.532 44.668 45.100 0.167 0.000 0.938 318 G HN 0.839 nan 8.290 nan 0.000 0.490 319 H N -1.435 117.688 119.070 0.088 0.000 2.747 319 H HA 0.539 5.095 4.556 0.000 0.000 0.371 319 H C -1.511 173.808 175.328 -0.015 0.000 1.161 319 H CA -0.558 55.566 56.048 0.128 0.000 1.167 319 H CB 2.842 32.675 29.762 0.117 0.000 1.732 319 H HN 0.278 nan 8.280 nan 0.000 0.544 320 F N 1.346 121.456 119.950 0.266 0.000 2.507 320 F HA 0.354 4.881 4.527 0.000 0.000 0.325 320 F C -0.325 175.559 175.800 0.141 0.000 1.116 320 F CA -0.694 57.378 58.000 0.119 0.000 0.930 320 F CB 1.697 40.757 39.000 0.101 0.000 1.146 320 F HN 0.211 nan 8.300 nan 0.000 0.447 321 K N 3.826 124.375 120.400 0.250 0.000 2.367 321 K HA 0.614 4.934 4.320 0.000 0.000 0.263 321 K C -1.413 175.265 176.600 0.130 0.000 1.000 321 K CA -0.601 55.795 56.287 0.182 0.000 0.891 321 K CB 1.953 34.524 32.500 0.118 0.000 1.117 321 K HN 0.303 nan 8.250 nan 0.000 0.443 322 V N 2.546 122.542 119.914 0.137 0.000 2.459 322 V HA 0.303 4.423 4.120 0.000 0.000 0.295 322 V C 0.405 176.552 176.094 0.089 0.000 1.029 322 V CA -0.859 61.458 62.300 0.030 0.000 0.874 322 V CB 1.550 33.345 31.823 -0.048 0.000 0.985 322 V HN 0.870 nan 8.190 nan 0.000 0.438 323 T N 1.090 115.677 114.554 0.053 0.000 2.927 323 T HA 0.909 5.260 4.350 0.000 0.000 0.281 323 T C 0.228 174.975 174.700 0.080 0.000 0.998 323 T CA 0.115 62.259 62.100 0.073 0.000 1.019 323 T CB 1.724 70.626 68.868 0.055 0.000 1.061 323 T HN 1.837 nan 8.240 nan 0.000 0.518 324 G N 0.761 109.615 108.800 0.090 0.000 2.343 324 G HA2 0.273 4.233 3.960 0.000 0.000 0.465 324 G HA3 0.273 4.233 3.960 0.000 0.000 0.465 324 G C -1.197 173.775 174.900 0.119 0.000 1.282 324 G CA -0.444 44.710 45.100 0.090 0.000 0.996 324 G HN 1.160 nan 8.290 nan 0.000 0.521 325 E N -0.187 120.078 120.200 0.108 0.000 2.231 325 E HA 0.470 4.820 4.350 0.000 0.000 0.277 325 E C 0.031 176.735 176.600 0.173 0.000 0.999 325 E CA -1.063 55.422 56.400 0.141 0.000 0.827 325 E CB 1.806 31.568 29.700 0.103 0.000 1.101 325 E HN 0.686 nan 8.360 nan 0.000 0.393 326 W N 3.635 124.965 121.300 0.051 0.000 2.158 326 W HA 0.073 4.733 4.660 0.000 0.000 0.339 326 W C -0.533 176.017 176.519 0.051 0.000 1.294 326 W CA -0.155 57.222 57.345 0.055 0.000 1.231 326 W CB 1.077 30.562 29.460 0.042 0.000 1.143 326 W HN 0.611 nan 8.180 nan 0.000 0.571 327 N N 4.061 122.351 118.700 -0.684 0.000 2.546 327 N HA 0.012 4.753 4.740 0.000 0.000 0.238 327 N C 0.405 175.726 175.510 -0.315 0.000 0.984 327 N CA -0.084 52.741 53.050 -0.376 0.000 0.935 327 N CB 0.566 38.846 38.487 -0.346 0.000 1.122 327 N HN 0.335 nan 8.380 nan 0.000 0.510 328 D N 1.804 122.250 120.400 0.077 0.000 2.218 328 D HA -0.170 4.470 4.640 0.000 0.000 0.204 328 D C 0.921 177.291 176.300 0.118 0.000 0.976 328 D CA 1.034 55.173 54.000 0.232 0.000 0.853 328 D CB 0.293 41.218 40.800 0.209 0.000 0.939 328 D HN 0.627 nan 8.370 nan 0.000 0.481 329 D N 0.283 120.704 120.400 0.036 0.000 2.144 329 D HA -0.061 4.579 4.640 0.000 0.000 0.200 329 D C 2.194 178.502 176.300 0.012 0.000 0.978 329 D CA 0.514 54.529 54.000 0.024 0.000 0.833 329 D CB -0.040 40.763 40.800 0.004 0.000 0.961 329 D HN 0.115 nan 8.370 nan 0.000 0.470 330 L N -1.032 120.167 121.223 -0.041 0.000 2.109 330 L HA 0.083 4.423 4.340 0.000 0.000 0.207 330 L C 1.113 177.997 176.870 0.023 0.000 1.086 330 L CA 0.468 55.283 54.840 -0.041 0.000 0.760 330 L CB -0.052 41.931 42.059 -0.125 0.000 0.910 330 L HN 0.186 nan 8.230 nan 0.000 0.437 331 M N -1.620 118.030 119.600 0.083 0.000 2.449 331 M HA 0.320 4.800 4.480 0.000 0.000 0.291 331 M C -1.456 175.111 176.300 0.444 0.000 1.148 331 M CA -0.165 55.283 55.300 0.247 0.000 0.925 331 M CB 2.348 35.136 32.600 0.313 0.000 1.767 331 M HN -0.215 nan 8.290 nan 0.000 0.503 332 T N 0.990 115.721 114.554 0.295 0.000 2.830 332 T HA 0.384 4.734 4.350 0.000 0.000 0.322 332 T C -1.867 172.894 174.700 0.102 0.000 1.501 332 T CA -0.392 61.843 62.100 0.224 0.000 1.036 332 T CB 1.945 70.929 68.868 0.193 0.000 1.379 332 T HN 0.682 nan 8.240 nan 0.000 0.493 333 S N 2.317 118.037 115.700 0.033 0.000 2.411 333 S HA 0.528 4.998 4.470 0.000 0.000 0.294 333 S C 0.027 174.636 174.600 0.014 0.000 1.115 333 S CA -0.560 57.644 58.200 0.006 0.000 1.071 333 S CB -0.136 63.041 63.200 -0.038 0.000 0.967 333 S HN 0.590 nan 8.310 nan 0.000 0.488 334 V N 6.696 126.624 119.914 0.023 0.000 2.585 334 V HA 0.101 4.221 4.120 0.000 0.000 0.296 334 V C 0.844 176.945 176.094 0.012 0.000 1.035 334 V CA -0.222 62.091 62.300 0.022 0.000 1.084 334 V CB 0.698 32.536 31.823 0.025 0.000 0.953 334 V HN 0.696 nan 8.190 nan 0.000 0.483 335 V N 0.000 119.921 119.914 0.012 0.000 2.409 335 V HA 0.000 4.120 4.120 0.000 0.000 0.244 335 V CA 0.000 62.304 62.300 0.007 0.000 1.235 335 V CB 0.000 31.828 31.823 0.009 0.000 1.184 335 V HN 0.000 nan 8.190 nan 0.000 0.556