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 2fs5_1_B DATA FIRST_RESID 3 DATA SEQUENCE VRASIEPLTW ENAFFGVNSA IVRITSEAPL LTPDALAPWS RVQAKIAASN DATA SEQUENCE TGELDALQQL GFSLVEGEVD LALPVNNVSD SGAVVAQETD IPALRQLASA DATA SEQUENCE AFAQSRFRAP WYAPDASGRF YAQWIENAVR GTFDHQCLIL RAASGDIRGY DATA SEQUENCE VSLRELNATD ARIGLLAGRG AGAELMQTAL NWAYARGKTT LRVATQMGNT DATA SEQUENCE AALKRYIQSG ANVESTAYWL YR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.089 176.094 -0.008 0.000 1.182 3 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 3 V CB 0.000 31.800 31.823 -0.039 0.000 1.184 4 R N 4.286 124.778 120.500 -0.012 0.000 2.393 4 R HA 0.916 5.256 4.340 0.000 0.000 0.310 4 R C -0.424 175.868 176.300 -0.014 0.000 0.968 4 R CA 0.000 56.097 56.100 -0.005 0.000 0.867 4 R CB 1.962 32.261 30.300 -0.003 0.000 1.124 4 R HN 1.083 nan 8.270 nan 0.000 0.450 5 A N 1.343 124.160 122.820 -0.005 0.000 2.589 5 A HA 0.448 4.768 4.320 0.000 0.000 0.296 5 A C -0.642 176.943 177.584 0.002 0.000 1.062 5 A CA -0.836 51.192 52.037 -0.014 0.000 0.686 5 A CB 1.638 20.619 19.000 -0.032 0.000 1.282 5 A HN 0.710 nan 8.150 nan 0.000 0.404 6 S N 0.917 116.615 115.700 -0.003 0.000 2.610 6 S HA 0.771 5.241 4.470 0.000 0.000 0.273 6 S C -0.238 174.355 174.600 -0.012 0.000 1.274 6 S CA -0.429 57.775 58.200 0.007 0.000 1.023 6 S CB 0.521 63.726 63.200 0.008 0.000 0.962 6 S HN 0.607 nan 8.310 nan 0.000 0.523 7 I N 1.647 122.212 120.570 -0.008 0.000 2.362 7 I HA 0.404 4.574 4.170 0.000 0.000 0.289 7 I C 0.077 176.132 176.117 -0.103 0.000 0.994 7 I CA -0.281 60.963 61.300 -0.092 0.000 1.158 7 I CB 1.414 39.362 38.000 -0.087 0.000 1.315 7 I HN 0.793 nan 8.210 nan 0.000 0.451 8 E N 8.975 129.077 120.200 -0.164 0.000 2.191 8 E HA 0.456 4.806 4.350 0.000 0.000 0.263 8 E C -2.638 173.860 176.600 -0.170 0.000 0.881 8 E CA -2.141 54.204 56.400 -0.092 0.000 0.757 8 E CB 2.193 31.873 29.700 -0.033 0.000 1.147 8 E HN 0.204 nan 8.360 nan 0.000 0.414 9 P HA 0.007 nan 4.420 nan 0.000 0.265 9 P C -0.521 176.806 177.300 0.044 0.000 1.193 9 P CA 0.201 63.292 63.100 -0.014 0.000 0.765 9 P CB 0.414 32.251 31.700 0.227 0.000 0.823 10 L N 3.308 124.574 121.223 0.072 0.000 2.423 10 L HA 0.067 4.407 4.340 0.000 0.000 0.249 10 L C 1.476 178.464 176.870 0.196 0.000 1.276 10 L CA 0.037 54.962 54.840 0.142 0.000 1.199 10 L CB -0.851 41.310 42.059 0.170 0.000 1.407 10 L HN 0.456 nan 8.230 nan 0.000 0.410 11 T N -0.462 114.197 114.554 0.176 0.000 2.624 11 T HA -0.294 4.056 4.350 0.000 0.000 0.268 11 T C 1.406 176.211 174.700 0.175 0.000 1.041 11 T CA 1.951 64.149 62.100 0.164 0.000 1.159 11 T CB -0.264 68.689 68.868 0.141 0.000 0.863 11 T HN 0.715 nan 8.240 nan 0.000 0.434 12 W N 1.860 123.188 121.300 0.046 0.000 2.355 12 W HA -0.107 4.553 4.660 0.000 0.000 0.309 12 W C 2.296 178.840 176.519 0.042 0.000 1.206 12 W CA 1.335 58.690 57.345 0.017 0.000 1.284 12 W CB -0.112 29.326 29.460 -0.037 0.000 1.145 12 W HN 0.344 nan 8.180 nan 0.000 0.502 13 E N -0.441 120.009 120.200 0.417 0.000 2.152 13 E HA -0.199 4.151 4.350 0.000 0.000 0.192 13 E C 1.765 178.536 176.600 0.285 0.000 0.983 13 E CA 1.382 58.008 56.400 0.377 0.000 0.818 13 E CB -0.486 29.537 29.700 0.537 0.000 0.758 13 E HN 0.519 nan 8.360 nan 0.000 0.467 14 N N 0.737 119.571 118.700 0.225 0.000 2.069 14 N HA -0.177 4.563 4.740 0.000 0.000 0.191 14 N C 1.927 177.476 175.510 0.065 0.000 1.031 14 N CA 0.972 54.132 53.050 0.184 0.000 0.852 14 N CB -0.112 38.479 38.487 0.173 0.000 1.018 14 N HN 0.079 nan 8.380 nan 0.000 0.423 15 A N 0.550 123.338 122.820 -0.054 0.000 1.930 15 A HA -0.107 4.213 4.320 0.000 0.000 0.217 15 A C 1.932 179.358 177.584 -0.263 0.000 1.175 15 A CA 0.865 52.807 52.037 -0.157 0.000 0.627 15 A CB -0.705 18.170 19.000 -0.209 0.000 0.815 15 A HN 0.359 nan 8.150 nan 0.000 0.443 16 F N -0.826 118.750 119.950 -0.624 0.000 2.128 16 F HA -0.018 4.509 4.527 0.000 0.000 0.295 16 F C 1.634 177.133 175.800 -0.501 0.000 1.100 16 F CA 1.489 59.012 58.000 -0.796 0.000 1.260 16 F CB -0.078 38.046 39.000 -1.461 0.000 1.009 16 F HN 0.193 nan 8.300 nan 0.000 0.476 17 F N 0.385 120.334 119.950 -0.003 0.000 2.698 17 F HA 0.310 4.837 4.527 0.000 0.000 0.295 17 F C 1.896 177.702 175.800 0.009 0.000 1.124 17 F CA 0.586 58.607 58.000 0.035 0.000 1.426 17 F CB -0.678 38.476 39.000 0.257 0.000 1.120 17 F HN 0.063 nan 8.300 nan 0.000 0.583 18 G N 1.333 110.218 108.800 0.141 0.000 2.225 18 G HA2 -0.122 3.838 3.960 0.000 0.000 0.264 18 G HA3 -0.122 3.838 3.960 0.000 0.000 0.264 18 G C -0.042 174.937 174.900 0.132 0.000 1.060 18 G CA 0.185 45.337 45.100 0.086 0.000 0.833 18 G HN 0.525 nan 8.290 nan 0.000 0.498 19 V N -3.521 116.511 119.914 0.197 0.000 3.204 19 V HA 0.805 4.925 4.120 0.000 0.000 0.316 19 V C 0.336 176.537 176.094 0.177 0.000 1.160 19 V CA -1.020 61.387 62.300 0.179 0.000 1.044 19 V CB 2.251 34.207 31.823 0.221 0.000 1.136 19 V HN 0.306 nan 8.190 nan 0.000 0.455 20 N N 0.988 119.795 118.700 0.178 0.000 2.841 20 N HA 0.402 5.142 4.740 0.000 0.000 0.257 20 N C -0.433 175.310 175.510 0.388 0.000 1.396 20 N CA -0.068 53.128 53.050 0.243 0.000 0.823 20 N CB 0.806 39.381 38.487 0.146 0.000 1.162 20 N HN 1.036 nan 8.380 nan 0.000 0.503 21 S N 1.004 116.909 115.700 0.342 0.000 2.704 21 S HA 0.939 5.409 4.470 0.000 0.000 0.305 21 S C -0.338 174.287 174.600 0.041 0.000 1.107 21 S CA -0.678 57.663 58.200 0.235 0.000 0.993 21 S CB 2.407 65.703 63.200 0.159 0.000 1.110 21 S HN 0.406 nan 8.310 nan 0.000 0.534 22 A N 0.406 123.077 122.820 -0.249 0.000 2.566 22 A HA 0.833 5.153 4.320 0.000 0.000 0.292 22 A C -1.357 176.073 177.584 -0.256 0.000 1.112 22 A CA -0.851 50.870 52.037 -0.526 0.000 0.707 22 A CB 1.162 19.288 19.000 -1.455 0.000 1.302 22 A HN 1.066 nan 8.150 nan 0.000 0.409 23 I N 0.688 121.150 120.570 -0.180 0.000 2.608 23 I HA 0.575 4.745 4.170 0.000 0.000 0.295 23 I C -1.019 175.060 176.117 -0.063 0.000 1.049 23 I CA -0.966 60.312 61.300 -0.036 0.000 1.063 23 I CB 1.920 39.960 38.000 0.066 0.000 1.248 23 I HN 0.435 nan 8.210 nan 0.000 0.424 24 V N 7.302 127.205 119.914 -0.017 0.000 2.583 24 V HA 0.422 4.542 4.120 0.000 0.000 0.287 24 V C -0.079 175.986 176.094 -0.048 0.000 1.051 24 V CA -0.354 61.922 62.300 -0.040 0.000 1.010 24 V CB 1.069 32.859 31.823 -0.056 0.000 0.988 24 V HN 0.579 nan 8.190 nan 0.000 0.478 25 R N 5.344 125.817 120.500 -0.046 0.000 2.407 25 R HA 0.463 4.803 4.340 0.000 0.000 0.298 25 R C -0.845 175.427 176.300 -0.046 0.000 1.166 25 R CA -0.468 55.605 56.100 -0.044 0.000 1.006 25 R CB 1.201 31.484 30.300 -0.027 0.000 1.145 25 R HN 0.582 nan 8.270 nan 0.000 0.538 26 I N 2.318 122.851 120.570 -0.063 0.000 2.533 26 I HA 0.123 4.293 4.170 0.000 0.000 0.284 26 I C 0.279 176.369 176.117 -0.045 0.000 1.109 26 I CA 0.844 62.108 61.300 -0.059 0.000 1.412 26 I CB 0.766 38.718 38.000 -0.080 0.000 1.396 26 I HN 0.303 nan 8.210 nan 0.000 0.543 27 T N 2.803 117.337 114.554 -0.033 0.000 3.012 27 T HA 0.078 4.429 4.350 0.000 0.000 0.330 27 T C 0.792 175.481 174.700 -0.018 0.000 1.321 27 T CA -0.515 61.570 62.100 -0.025 0.000 1.067 27 T CB 1.805 70.662 68.868 -0.018 0.000 1.235 27 T HN 0.707 nan 8.240 nan 0.000 0.479 28 S N 1.375 117.065 115.700 -0.016 0.000 2.400 28 S HA -0.139 4.331 4.470 0.000 0.000 0.232 28 S C 1.401 175.997 174.600 -0.006 0.000 1.025 28 S CA 1.096 59.289 58.200 -0.011 0.000 0.993 28 S CB -0.207 62.986 63.200 -0.011 0.000 0.808 28 S HN 0.705 nan 8.310 nan 0.000 0.478 29 E N 1.568 121.765 120.200 -0.005 0.000 2.216 29 E HA 0.203 4.553 4.350 0.000 0.000 0.192 29 E C 1.188 177.790 176.600 0.003 0.000 0.988 29 E CA 0.540 56.940 56.400 -0.001 0.000 0.834 29 E CB -0.150 29.549 29.700 -0.001 0.000 0.772 29 E HN 0.707 nan 8.360 nan 0.000 0.479 30 A N 2.406 125.227 122.820 0.002 0.000 2.366 30 A HA 0.251 4.571 4.320 0.000 0.000 0.250 30 A C -2.234 175.357 177.584 0.013 0.000 1.099 30 A CA -0.983 51.058 52.037 0.008 0.000 0.794 30 A CB -0.329 18.674 19.000 0.003 0.000 1.056 30 A HN -0.102 nan 8.150 nan 0.000 0.499 31 P HA 0.238 nan 4.420 nan 0.000 0.272 31 P C -0.620 176.695 177.300 0.026 0.000 1.240 31 P CA -0.520 62.596 63.100 0.026 0.000 0.791 31 P CB 0.218 31.939 31.700 0.037 0.000 0.978 32 L N 1.375 122.615 121.223 0.028 0.000 2.499 32 L HA -0.003 4.337 4.340 0.000 0.000 0.273 32 L C 0.284 177.179 176.870 0.041 0.000 1.195 32 L CA 0.132 54.990 54.840 0.029 0.000 0.882 32 L CB -0.971 41.105 42.059 0.030 0.000 1.133 32 L HN 0.273 nan 8.230 nan 0.000 0.483 33 L N 4.907 126.154 121.223 0.040 0.000 2.369 33 L HA 0.374 4.714 4.340 0.000 0.000 0.279 33 L C 0.380 177.296 176.870 0.076 0.000 1.108 33 L CA 0.407 55.283 54.840 0.060 0.000 0.852 33 L CB 0.324 42.410 42.059 0.045 0.000 1.169 33 L HN 0.854 nan 8.230 nan 0.000 0.452 34 T N 2.319 116.927 114.554 0.091 0.000 2.916 34 T HA 0.575 4.925 4.350 0.000 0.000 0.292 34 T C -2.071 172.693 174.700 0.107 0.000 1.055 34 T CA -1.803 60.350 62.100 0.088 0.000 1.009 34 T CB 1.559 70.469 68.868 0.071 0.000 1.118 34 T HN 0.296 nan 8.240 nan 0.000 0.497 35 P HA -0.098 nan 4.420 nan 0.000 0.216 35 P C 0.932 178.285 177.300 0.088 0.000 1.153 35 P CA 1.187 64.341 63.100 0.090 0.000 0.858 35 P CB -0.028 31.712 31.700 0.068 0.000 0.789 36 D N -0.657 119.788 120.400 0.076 0.000 2.123 36 D HA -0.139 4.501 4.640 0.000 0.000 0.196 36 D C 2.035 178.392 176.300 0.095 0.000 0.992 36 D CA 1.746 55.787 54.000 0.069 0.000 0.833 36 D CB -0.848 39.985 40.800 0.055 0.000 0.954 36 D HN 0.087 nan 8.370 nan 0.000 0.455 37 A N 0.057 122.950 122.820 0.121 0.000 1.969 37 A HA -0.059 4.261 4.320 0.000 0.000 0.218 37 A C 2.297 180.045 177.584 0.272 0.000 1.169 37 A CA 0.777 52.919 52.037 0.173 0.000 0.635 37 A CB -0.554 18.540 19.000 0.156 0.000 0.810 37 A HN 0.224 nan 8.150 nan 0.000 0.445 38 L N -1.018 120.346 121.223 0.236 0.000 2.240 38 L HA -0.027 4.313 4.340 0.000 0.000 0.211 38 L C 2.965 180.006 176.870 0.285 0.000 1.106 38 L CA 0.592 55.605 54.840 0.288 0.000 0.793 38 L CB -0.444 41.725 42.059 0.183 0.000 0.927 38 L HN 0.397 nan 8.230 nan 0.000 0.446 39 A N 1.352 124.270 122.820 0.164 0.000 1.892 39 A HA -0.162 4.158 4.320 0.000 0.000 0.218 39 A C 0.275 177.889 177.584 0.049 0.000 1.188 39 A CA 2.000 54.089 52.037 0.087 0.000 0.631 39 A CB -1.850 17.178 19.000 0.048 0.000 0.822 39 A HN 0.369 nan 8.150 nan 0.000 0.447 40 P HA -0.047 nan 4.420 nan 0.000 0.231 40 P C -0.250 176.928 177.300 -0.204 0.000 1.168 40 P CA 0.234 63.232 63.100 -0.170 0.000 0.779 40 P CB -0.178 31.328 31.700 -0.322 0.000 0.844 41 W N 1.844 123.148 121.300 0.007 0.000 2.238 41 W HA 0.142 4.802 4.660 0.000 0.000 0.321 41 W C 2.002 178.515 176.519 -0.010 0.000 1.293 41 W CA 0.012 57.361 57.345 0.007 0.000 1.204 41 W CB 0.298 29.768 29.460 0.017 0.000 1.167 41 W HN -0.082 nan 8.180 nan 0.000 0.553 42 S N 1.894 117.722 115.700 0.213 0.000 2.402 42 S HA 0.051 4.521 4.470 0.000 0.000 0.229 42 S C 0.659 175.310 174.600 0.084 0.000 1.021 42 S CA 0.658 58.922 58.200 0.106 0.000 0.974 42 S CB 0.058 63.299 63.200 0.069 0.000 0.800 42 S HN 0.431 nan 8.310 nan 0.000 0.484 43 R N 0.348 120.915 120.500 0.111 0.000 2.564 43 R HA 0.629 4.969 4.340 0.000 0.000 0.284 43 R C -1.910 174.386 176.300 -0.007 0.000 1.031 43 R CA -0.460 55.642 56.100 0.004 0.000 0.904 43 R CB 2.182 32.414 30.300 -0.114 0.000 1.199 43 R HN 0.155 nan 8.270 nan 0.000 0.443 44 V N 3.233 123.104 119.914 -0.071 0.000 2.540 44 V HA 0.430 4.550 4.120 0.000 0.000 0.302 44 V C -0.129 176.006 176.094 0.069 0.000 1.035 44 V CA -0.901 61.369 62.300 -0.050 0.000 0.873 44 V CB 2.168 33.983 31.823 -0.014 0.000 0.992 44 V HN 0.567 nan 8.190 nan 0.000 0.428 45 Q N 2.315 122.173 119.800 0.096 0.000 2.266 45 Q HA 0.868 5.208 4.340 0.000 0.000 0.261 45 Q C -0.525 175.694 176.000 0.365 0.000 0.985 45 Q CA -0.686 55.265 55.803 0.247 0.000 0.873 45 Q CB 2.581 31.391 28.738 0.120 0.000 1.306 45 Q HN 0.935 nan 8.270 nan 0.000 0.447 46 A N 1.974 125.035 122.820 0.402 0.000 2.488 46 A HA 0.572 4.892 4.320 0.000 0.000 0.298 46 A C -1.563 175.978 177.584 -0.072 0.000 1.044 46 A CA -0.661 51.413 52.037 0.062 0.000 0.693 46 A CB 1.668 20.512 19.000 -0.261 0.000 1.272 46 A HN 0.559 nan 8.150 nan 0.000 0.402 47 K N 2.799 122.978 120.400 -0.368 0.000 2.413 47 K HA 0.700 5.020 4.320 0.000 0.000 0.257 47 K C -1.194 175.154 176.600 -0.420 0.000 0.946 47 K CA -0.465 55.388 56.287 -0.724 0.000 0.823 47 K CB 0.914 32.578 32.500 -1.392 0.000 1.109 47 K HN 0.812 nan 8.250 nan 0.000 0.427 48 I N 0.379 120.760 120.570 -0.314 0.000 2.785 48 I HA 0.607 4.777 4.170 0.000 0.000 0.302 48 I C -0.224 175.768 176.117 -0.208 0.000 1.069 48 I CA -1.247 59.931 61.300 -0.204 0.000 1.045 48 I CB 2.061 39.991 38.000 -0.116 0.000 1.236 48 I HN 0.575 nan 8.210 nan 0.000 0.429 49 A N 3.409 126.123 122.820 -0.178 0.000 2.540 49 A HA 0.480 4.800 4.320 0.000 0.000 0.239 49 A C 1.342 178.804 177.584 -0.203 0.000 1.061 49 A CA 0.374 52.297 52.037 -0.190 0.000 0.758 49 A CB 0.408 19.328 19.000 -0.133 0.000 0.991 49 A HN 1.199 nan 8.150 nan 0.000 0.502 50 A N 2.131 124.734 122.820 -0.362 0.000 2.070 50 A HA -0.038 4.282 4.320 0.000 0.000 0.220 50 A C 2.257 179.775 177.584 -0.110 0.000 1.159 50 A CA 1.997 53.739 52.037 -0.491 0.000 0.656 50 A CB -0.748 17.794 19.000 -0.762 0.000 0.800 50 A HN 1.605 nan 8.150 nan 0.000 0.453 51 S N -0.256 115.387 115.700 -0.094 0.000 2.489 51 S HA -0.030 4.440 4.470 0.000 0.000 0.228 51 S C 0.905 175.500 174.600 -0.009 0.000 0.995 51 S CA 0.468 58.647 58.200 -0.035 0.000 0.934 51 S CB -0.381 62.791 63.200 -0.047 0.000 0.771 51 S HN 0.459 nan 8.310 nan 0.000 0.522 52 N N 2.975 121.667 118.700 -0.014 0.000 2.807 52 N HA 0.116 4.856 4.740 0.000 0.000 0.259 52 N C 1.035 176.556 175.510 0.018 0.000 1.149 52 N CA 0.495 53.540 53.050 -0.009 0.000 1.042 52 N CB 0.767 39.234 38.487 -0.034 0.000 1.367 52 N HN 0.559 nan 8.380 nan 0.000 0.516 53 T N -1.492 113.076 114.554 0.024 0.000 2.951 53 T HA -0.023 4.327 4.350 0.000 0.000 0.268 53 T C 1.905 176.608 174.700 0.005 0.000 1.073 53 T CA 0.957 63.073 62.100 0.026 0.000 1.134 53 T CB -0.190 68.692 68.868 0.025 0.000 0.884 53 T HN 0.272 nan 8.240 nan 0.000 0.479 54 G N 1.471 110.269 108.800 -0.003 0.000 2.421 54 G HA2 -0.165 3.795 3.960 0.000 0.000 0.216 54 G HA3 -0.165 3.795 3.960 0.000 0.000 0.216 54 G C 1.521 176.408 174.900 -0.021 0.000 1.171 54 G CA 0.719 45.813 45.100 -0.011 0.000 0.775 54 G HN 0.610 nan 8.290 nan 0.000 0.543 55 E N -0.353 119.829 120.200 -0.030 0.000 2.106 55 E HA -0.077 4.273 4.350 0.000 0.000 0.192 55 E C 2.385 178.949 176.600 -0.059 0.000 0.984 55 E CA 0.603 56.970 56.400 -0.054 0.000 0.806 55 E CB -0.161 29.497 29.700 -0.070 0.000 0.750 55 E HN 0.329 nan 8.360 nan 0.000 0.458 56 L N 1.798 123.004 121.223 -0.029 0.000 2.012 56 L HA -0.214 4.126 4.340 0.000 0.000 0.210 56 L C 1.533 178.385 176.870 -0.031 0.000 1.073 56 L CA 1.974 56.795 54.840 -0.032 0.000 0.748 56 L CB -0.395 41.656 42.059 -0.013 0.000 0.891 56 L HN -0.017 nan 8.230 nan 0.000 0.431 57 D N -0.100 120.289 120.400 -0.018 0.000 2.097 57 D HA -0.163 4.477 4.640 0.000 0.000 0.195 57 D C 2.202 178.501 176.300 -0.001 0.000 0.989 57 D CA 1.602 55.598 54.000 -0.006 0.000 0.827 57 D CB -0.308 40.490 40.800 -0.003 0.000 0.966 57 D HN 0.510 nan 8.370 nan 0.000 0.456 58 A N 0.653 123.465 122.820 -0.015 0.000 1.908 58 A HA -0.135 4.186 4.320 0.000 0.000 0.218 58 A C 2.406 179.985 177.584 -0.008 0.000 1.181 58 A CA 1.032 53.061 52.037 -0.012 0.000 0.627 58 A CB -0.744 18.238 19.000 -0.029 0.000 0.818 58 A HN 0.213 nan 8.150 nan 0.000 0.445 59 L N -1.158 120.031 121.223 -0.057 0.000 2.109 59 L HA -0.180 4.160 4.340 0.000 0.000 0.207 59 L C 2.819 179.770 176.870 0.134 0.000 1.086 59 L CA 1.161 55.948 54.840 -0.089 0.000 0.760 59 L CB -0.548 41.285 42.059 -0.376 0.000 0.910 59 L HN 0.461 nan 8.230 nan 0.000 0.437 60 Q N -0.365 119.487 119.800 0.087 0.000 2.170 60 Q HA -0.207 4.133 4.340 0.000 0.000 0.203 60 Q C 1.941 178.007 176.000 0.111 0.000 0.976 60 Q CA 1.017 56.887 55.803 0.113 0.000 0.858 60 Q CB -0.029 28.741 28.738 0.052 0.000 0.907 60 Q HN 0.441 nan 8.270 nan 0.000 0.433 61 Q N -0.095 119.755 119.800 0.084 0.000 2.515 61 Q HA 0.019 4.359 4.340 0.000 0.000 0.212 61 Q C 1.037 177.101 176.000 0.106 0.000 0.970 61 Q CA 0.724 56.573 55.803 0.077 0.000 0.941 61 Q CB 0.396 29.163 28.738 0.049 0.000 0.998 61 Q HN 0.410 nan 8.270 nan 0.000 0.518 62 L N -1.186 120.140 121.223 0.172 0.000 2.857 62 L HA 0.277 4.617 4.340 0.000 0.000 0.249 62 L C 0.799 177.815 176.870 0.245 0.000 1.172 62 L CA 0.083 55.059 54.840 0.227 0.000 0.980 62 L CB 0.481 42.727 42.059 0.311 0.000 1.299 62 L HN 0.192 nan 8.230 nan 0.000 0.535 63 G N -0.109 108.810 108.800 0.200 0.000 2.147 63 G HA2 -0.301 3.659 3.960 0.000 0.000 0.244 63 G HA3 -0.301 3.659 3.960 0.000 0.000 0.244 63 G C -0.012 174.944 174.900 0.093 0.000 1.005 63 G CA -0.324 44.846 45.100 0.116 0.000 0.713 63 G HN 0.147 nan 8.290 nan 0.000 0.515 64 F N 1.299 121.288 119.950 0.065 0.000 2.389 64 F HA 0.643 5.170 4.527 0.000 0.000 0.337 64 F C 1.011 176.847 175.800 0.059 0.000 1.112 64 F CA -0.083 57.958 58.000 0.068 0.000 1.192 64 F CB 1.722 40.747 39.000 0.042 0.000 1.185 64 F HN 0.043 nan 8.300 nan 0.000 0.552 65 S N 2.473 118.309 115.700 0.227 0.000 2.607 65 S HA 0.515 4.985 4.470 0.000 0.000 0.303 65 S C -1.085 173.540 174.600 0.042 0.000 1.086 65 S CA -0.702 57.598 58.200 0.167 0.000 0.995 65 S CB 1.752 65.142 63.200 0.317 0.000 1.084 65 S HN 0.482 nan 8.310 nan 0.000 0.507 66 L N 3.237 124.466 121.223 0.009 0.000 2.455 66 L HA 0.254 4.594 4.340 0.000 0.000 0.272 66 L C 0.516 177.318 176.870 -0.113 0.000 1.174 66 L CA 0.694 55.492 54.840 -0.072 0.000 0.869 66 L CB 0.426 42.432 42.059 -0.088 0.000 1.130 66 L HN 0.562 nan 8.230 nan 0.000 0.474 67 V N 3.605 123.337 119.914 -0.303 0.000 2.599 67 V HA 0.245 4.365 4.120 0.000 0.000 0.237 67 V C 0.366 176.374 176.094 -0.143 0.000 1.081 67 V CA 1.026 63.078 62.300 -0.413 0.000 1.107 67 V CB -0.271 30.852 31.823 -1.167 0.000 0.808 67 V HN 0.962 nan 8.190 nan 0.000 0.486 68 E N -0.742 119.424 120.200 -0.056 0.000 2.429 68 E HA 0.539 4.889 4.350 0.000 0.000 0.280 68 E C -0.617 176.105 176.600 0.204 0.000 1.068 68 E CA -0.573 55.871 56.400 0.074 0.000 0.837 68 E CB 1.495 31.225 29.700 0.050 0.000 1.357 68 E HN 0.170 nan 8.360 nan 0.000 0.455 69 G N 0.207 109.129 108.800 0.204 0.000 2.389 69 G HA2 0.464 4.424 3.960 0.000 0.000 0.328 69 G HA3 0.464 4.424 3.960 0.000 0.000 0.328 69 G C -1.128 173.848 174.900 0.126 0.000 1.133 69 G CA -0.442 44.777 45.100 0.197 0.000 0.891 69 G HN 0.528 nan 8.290 nan 0.000 0.485 70 E N 0.729 120.963 120.200 0.057 0.000 2.248 70 E HA 0.525 4.875 4.350 0.000 0.000 0.267 70 E C -1.388 175.213 176.600 0.003 0.000 0.877 70 E CA -0.669 55.777 56.400 0.077 0.000 0.759 70 E CB 2.353 32.131 29.700 0.130 0.000 1.182 70 E HN 0.217 nan 8.360 nan 0.000 0.418 71 V N 3.584 123.519 119.914 0.036 0.000 2.409 71 V HA 0.247 4.367 4.120 0.000 0.000 0.291 71 V C -0.641 175.478 176.094 0.042 0.000 1.020 71 V CA -0.808 61.504 62.300 0.019 0.000 0.848 71 V CB 1.600 33.446 31.823 0.038 0.000 0.990 71 V HN 0.701 nan 8.190 nan 0.000 0.430 72 D N 4.020 124.428 120.400 0.015 0.000 2.193 72 D HA 0.690 5.330 4.640 0.000 0.000 0.244 72 D C -0.808 175.497 176.300 0.008 0.000 1.064 72 D CA -0.053 53.958 54.000 0.018 0.000 0.845 72 D CB 1.506 42.309 40.800 0.007 0.000 1.148 72 D HN 0.293 nan 8.370 nan 0.000 0.464 73 L N 1.877 123.100 121.223 0.000 0.000 2.301 73 L HA 0.928 5.268 4.340 0.000 0.000 0.264 73 L C -0.373 176.479 176.870 -0.030 0.000 1.016 73 L CA -0.983 53.854 54.840 -0.004 0.000 0.821 73 L CB 1.983 44.055 42.059 0.021 0.000 1.346 73 L HN 0.483 nan 8.230 nan 0.000 0.429 74 A N 1.324 124.133 122.820 -0.018 0.000 2.486 74 A HA 0.896 5.216 4.320 0.000 0.000 0.300 74 A C -1.675 175.905 177.584 -0.007 0.000 1.048 74 A CA -0.385 51.641 52.037 -0.018 0.000 0.696 74 A CB 1.214 20.210 19.000 -0.005 0.000 1.278 74 A HN 0.468 nan 8.150 nan 0.000 0.405 75 L N 2.412 123.631 121.223 -0.007 0.000 2.341 75 L HA 0.548 4.888 4.340 0.000 0.000 0.278 75 L C -2.437 174.448 176.870 0.024 0.000 1.005 75 L CA -1.618 53.228 54.840 0.010 0.000 0.818 75 L CB 1.808 43.871 42.059 0.006 0.000 1.259 75 L HN 0.388 nan 8.230 nan 0.000 0.418 76 P HA 0.073 nan 4.420 nan 0.000 0.268 76 P C -0.842 176.491 177.300 0.055 0.000 1.204 76 P CA -0.150 62.973 63.100 0.039 0.000 0.768 76 P CB 0.604 32.324 31.700 0.033 0.000 0.842 77 V N 5.295 125.255 119.914 0.076 0.000 2.370 77 V HA 0.340 4.460 4.120 0.000 0.000 0.279 77 V C 0.340 176.526 176.094 0.153 0.000 1.029 77 V CA -0.147 62.223 62.300 0.117 0.000 0.870 77 V CB 0.700 32.606 31.823 0.139 0.000 0.984 77 V HN 0.586 nan 8.190 nan 0.000 0.451 78 N N 2.744 121.518 118.700 0.124 0.000 2.831 78 N HA 0.271 5.011 4.740 0.000 0.000 0.276 78 N C -0.765 174.629 175.510 -0.193 0.000 1.416 78 N CA -0.861 52.235 53.050 0.076 0.000 0.799 78 N CB 1.198 39.696 38.487 0.019 0.000 1.554 78 N HN 0.523 nan 8.380 nan 0.000 0.541 79 N N 1.503 119.895 118.700 -0.513 0.000 2.549 79 N HA 0.116 4.856 4.740 0.000 0.000 0.267 79 N C -0.505 174.770 175.510 -0.391 0.000 1.182 79 N CA -0.192 52.302 53.050 -0.927 0.000 1.019 79 N CB -0.423 37.533 38.487 -0.885 0.000 1.380 79 N HN 0.362 nan 8.380 nan 0.000 0.505 80 V N 1.011 120.765 119.914 -0.267 0.000 3.170 80 V HA 0.579 4.699 4.120 0.000 0.000 0.309 80 V C 0.934 176.969 176.094 -0.098 0.000 1.071 80 V CA -1.013 61.213 62.300 -0.123 0.000 1.063 80 V CB 0.940 32.731 31.823 -0.052 0.000 1.123 80 V HN 0.564 nan 8.190 nan 0.000 0.464 81 S N 0.779 116.447 115.700 -0.054 0.000 2.606 81 S HA 0.083 4.553 4.470 0.000 0.000 0.257 81 S C 0.063 174.657 174.600 -0.010 0.000 1.327 81 S CA -0.168 58.011 58.200 -0.034 0.000 0.984 81 S CB 0.587 63.775 63.200 -0.020 0.000 0.941 81 S HN 1.035 nan 8.310 nan 0.000 0.576 82 D N 0.104 120.506 120.400 0.003 0.000 2.304 82 D HA 0.179 4.819 4.640 0.000 0.000 0.250 82 D C 1.095 177.411 176.300 0.027 0.000 1.107 82 D CA 0.174 54.189 54.000 0.024 0.000 0.885 82 D CB 1.451 42.268 40.800 0.028 0.000 1.192 82 D HN 0.673 nan 8.370 nan 0.000 0.436 83 S N 1.997 117.720 115.700 0.038 0.000 2.501 83 S HA 0.157 4.627 4.470 0.000 0.000 0.220 83 S C 1.543 176.164 174.600 0.035 0.000 0.997 83 S CA 0.605 58.826 58.200 0.035 0.000 0.919 83 S CB 0.373 63.599 63.200 0.042 0.000 0.778 83 S HN 0.812 nan 8.310 nan 0.000 0.523 84 G N 0.986 109.810 108.800 0.040 0.000 2.176 84 G HA2 -0.118 3.842 3.960 0.000 0.000 0.253 84 G HA3 -0.118 3.842 3.960 0.000 0.000 0.253 84 G C 0.308 175.235 174.900 0.046 0.000 0.979 84 G CA 0.007 45.130 45.100 0.039 0.000 0.641 84 G HN 1.256 nan 8.290 nan 0.000 0.530 85 A N -0.519 122.334 122.820 0.055 0.000 2.425 85 A HA 0.739 5.059 4.320 0.000 0.000 0.242 85 A C 0.804 178.430 177.584 0.070 0.000 1.077 85 A CA 0.620 52.694 52.037 0.062 0.000 0.781 85 A CB 0.717 19.758 19.000 0.068 0.000 1.020 85 A HN 1.943 nan 8.150 nan 0.000 0.494 86 V N -0.343 119.611 119.914 0.067 0.000 3.001 86 V HA 0.698 4.818 4.120 0.000 0.000 0.314 86 V C -0.083 176.054 176.094 0.071 0.000 1.099 86 V CA -0.980 61.360 62.300 0.067 0.000 0.989 86 V CB 1.374 33.227 31.823 0.051 0.000 1.040 86 V HN 0.682 nan 8.190 nan 0.000 0.434 87 V N 3.133 123.093 119.914 0.077 0.000 2.479 87 V HA 0.488 4.608 4.120 0.000 0.000 0.281 87 V C 1.227 177.344 176.094 0.039 0.000 1.031 87 V CA 0.551 62.894 62.300 0.072 0.000 1.038 87 V CB 0.493 32.368 31.823 0.086 0.000 0.981 87 V HN 1.351 nan 8.190 nan 0.000 0.478 88 A N 6.361 129.196 122.820 0.024 0.000 2.531 88 A HA 0.349 4.669 4.320 0.000 0.000 0.236 88 A C 0.294 177.873 177.584 -0.007 0.000 1.062 88 A CA -0.103 51.937 52.037 0.004 0.000 0.760 88 A CB 0.137 19.130 19.000 -0.012 0.000 0.995 88 A HN 0.784 nan 8.150 nan 0.000 0.501 89 Q N 0.311 120.106 119.800 -0.010 0.000 2.240 89 Q HA 0.206 4.546 4.340 0.000 0.000 0.260 89 Q C 0.913 176.899 176.000 -0.023 0.000 1.018 89 Q CA -0.573 55.221 55.803 -0.014 0.000 0.898 89 Q CB 1.034 29.768 28.738 -0.006 0.000 1.301 89 Q HN 0.951 nan 8.270 nan 0.000 0.469 90 E N 0.298 120.484 120.200 -0.024 0.000 2.171 90 E HA -0.216 4.134 4.350 0.000 0.000 0.197 90 E C 1.180 177.768 176.600 -0.020 0.000 0.997 90 E CA 1.953 58.338 56.400 -0.024 0.000 0.810 90 E CB 0.295 29.982 29.700 -0.022 0.000 0.738 90 E HN 0.778 nan 8.360 nan 0.000 0.467 91 T N -1.537 113.008 114.554 -0.015 0.000 3.035 91 T HA -0.088 4.262 4.350 0.000 0.000 0.268 91 T C 1.167 175.858 174.700 -0.015 0.000 1.109 91 T CA 1.039 63.132 62.100 -0.012 0.000 1.119 91 T CB -0.043 68.821 68.868 -0.007 0.000 0.900 91 T HN 0.093 nan 8.240 nan 0.000 0.503 92 D N 0.946 121.334 120.400 -0.020 0.000 2.323 92 D HA 0.182 4.822 4.640 0.000 0.000 0.209 92 D C 1.981 178.256 176.300 -0.042 0.000 0.973 92 D CA 0.208 54.191 54.000 -0.027 0.000 0.874 92 D CB -0.012 40.772 40.800 -0.026 0.000 0.930 92 D HN 0.433 nan 8.370 nan 0.000 0.521 93 I N 1.714 122.261 120.570 -0.038 0.000 2.091 93 I HA -0.252 3.918 4.170 0.000 0.000 0.239 93 I C -0.550 175.544 176.117 -0.038 0.000 1.061 93 I CA 1.502 62.777 61.300 -0.042 0.000 1.317 93 I CB -1.559 36.422 38.000 -0.031 0.000 1.031 93 I HN -0.018 nan 8.210 nan 0.000 0.401 94 P HA -0.207 nan 4.420 nan 0.000 0.216 94 P C 1.395 178.681 177.300 -0.025 0.000 1.153 94 P CA 2.036 65.126 63.100 -0.017 0.000 0.858 94 P CB -0.039 31.655 31.700 -0.010 0.000 0.789 95 A N -1.179 121.620 122.820 -0.035 0.000 1.929 95 A HA -0.097 4.223 4.320 0.000 0.000 0.216 95 A C 2.193 179.725 177.584 -0.086 0.000 1.176 95 A CA 1.162 53.174 52.037 -0.041 0.000 0.628 95 A CB -1.492 17.490 19.000 -0.031 0.000 0.816 95 A HN 0.101 nan 8.150 nan 0.000 0.444 96 L N -1.004 120.141 121.223 -0.129 0.000 2.056 96 L HA -0.147 4.193 4.340 0.000 0.000 0.207 96 L C 2.825 179.582 176.870 -0.189 0.000 1.078 96 L CA 1.236 55.921 54.840 -0.257 0.000 0.749 96 L CB -0.457 41.447 42.059 -0.258 0.000 0.901 96 L HN 0.326 nan 8.230 nan 0.000 0.433 97 R N -0.397 120.054 120.500 -0.083 0.000 2.103 97 R HA -0.230 4.110 4.340 0.000 0.000 0.242 97 R C 2.338 178.650 176.300 0.020 0.000 1.142 97 R CA 1.593 57.686 56.100 -0.011 0.000 0.960 97 R CB -0.411 29.896 30.300 0.012 0.000 0.858 97 R HN 0.410 nan 8.270 nan 0.000 0.439 98 Q N 1.321 121.122 119.800 0.002 0.000 2.079 98 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 98 Q C 2.115 178.135 176.000 0.032 0.000 0.974 98 Q CA 1.420 57.238 55.803 0.025 0.000 0.840 98 Q CB -0.097 28.650 28.738 0.015 0.000 0.898 98 Q HN 0.392 nan 8.270 nan 0.000 0.430 99 L N 0.600 121.818 121.223 -0.007 0.000 2.012 99 L HA -0.186 4.154 4.340 0.000 0.000 0.210 99 L C 2.707 179.644 176.870 0.111 0.000 1.073 99 L CA 1.425 56.282 54.840 0.029 0.000 0.748 99 L CB -0.706 41.330 42.059 -0.039 0.000 0.891 99 L HN 0.238 nan 8.230 nan 0.000 0.431 100 A N -0.109 122.765 122.820 0.090 0.000 1.898 100 A HA -0.215 4.105 4.320 0.000 0.000 0.216 100 A C 2.525 180.323 177.584 0.357 0.000 1.181 100 A CA 1.914 54.149 52.037 0.331 0.000 0.620 100 A CB -0.742 18.399 19.000 0.236 0.000 0.819 100 A HN 0.532 nan 8.150 nan 0.000 0.442 101 S N 0.174 116.016 115.700 0.237 0.000 2.382 101 S HA 0.023 4.493 4.470 0.000 0.000 0.228 101 S C 2.042 176.759 174.600 0.195 0.000 1.027 101 S CA 1.421 59.770 58.200 0.248 0.000 0.991 101 S CB -0.574 62.739 63.200 0.188 0.000 0.823 101 S HN 0.871 nan 8.310 nan 0.000 0.469 102 A N 1.662 124.556 122.820 0.124 0.000 1.898 102 A HA 0.531 4.851 4.320 0.000 0.000 0.214 102 A C 2.448 180.032 177.584 -0.001 0.000 1.183 102 A CA 1.311 53.388 52.037 0.065 0.000 0.622 102 A CB -1.222 17.802 19.000 0.041 0.000 0.824 102 A HN 0.889 nan 8.150 nan 0.000 0.444 103 A N -1.811 120.968 122.820 -0.068 0.000 2.072 103 A HA 0.331 4.651 4.320 0.000 0.000 0.216 103 A C 0.769 177.969 177.584 -0.641 0.000 1.156 103 A CA 0.525 52.341 52.037 -0.369 0.000 0.701 103 A CB -0.322 18.383 19.000 -0.492 0.000 0.816 103 A HN 0.416 nan 8.150 nan 0.000 0.458 104 F N -1.068 118.871 119.950 -0.018 0.000 2.928 104 F HA 0.480 5.007 4.527 0.000 0.000 0.337 104 F C 1.566 177.404 175.800 0.064 0.000 1.259 104 F CA -0.088 57.832 58.000 -0.132 0.000 1.267 104 F CB 0.198 38.896 39.000 -0.504 0.000 0.986 104 F HN 0.167 nan 8.300 nan 0.000 0.507 105 A N -0.807 122.122 122.820 0.182 0.000 2.067 105 A HA 0.011 4.331 4.320 0.000 0.000 0.217 105 A C 1.654 179.363 177.584 0.208 0.000 1.156 105 A CA 0.953 53.122 52.037 0.219 0.000 0.683 105 A CB -0.014 19.073 19.000 0.145 0.000 0.808 105 A HN 0.219 nan 8.150 nan 0.000 0.455 106 Q N 0.959 120.847 119.800 0.147 0.000 2.465 106 Q HA 0.183 4.523 4.340 0.000 0.000 0.361 106 Q C 0.276 176.361 176.000 0.141 0.000 0.957 106 Q CA 0.142 56.024 55.803 0.132 0.000 1.065 106 Q CB 0.165 28.949 28.738 0.076 0.000 1.274 106 Q HN 0.714 nan 8.270 nan 0.000 0.421 107 S N -0.049 115.784 115.700 0.221 0.000 2.598 107 S HA 0.210 4.680 4.470 0.000 0.000 0.267 107 S C 1.147 175.798 174.600 0.085 0.000 1.189 107 S CA -0.556 57.773 58.200 0.215 0.000 1.010 107 S CB 0.692 64.211 63.200 0.531 0.000 1.084 107 S HN 0.541 nan 8.310 nan 0.000 0.541 108 R N -0.736 119.691 120.500 -0.123 0.000 2.339 108 R HA 0.112 4.452 4.340 0.000 0.000 0.199 108 R C 0.070 176.085 176.300 -0.475 0.000 1.018 108 R CA 0.760 56.624 56.100 -0.394 0.000 1.036 108 R CB -0.751 29.111 30.300 -0.730 0.000 0.899 108 R HN 0.542 nan 8.270 nan 0.000 0.473 109 F N 2.330 122.260 119.950 -0.033 0.000 2.645 109 F HA 0.246 4.773 4.527 0.000 0.000 0.300 109 F C 0.763 176.637 175.800 0.123 0.000 1.115 109 F CA -0.944 56.949 58.000 -0.178 0.000 1.355 109 F CB -0.029 38.696 39.000 -0.458 0.000 1.026 109 F HN 0.015 nan 8.300 nan 0.000 0.536 110 R N 0.721 121.411 120.500 0.317 0.000 2.726 110 R HA 0.642 4.982 4.340 0.000 0.000 0.272 110 R C 0.280 176.776 176.300 0.327 0.000 1.097 110 R CA -0.478 55.801 56.100 0.299 0.000 1.198 110 R CB 0.298 30.735 30.300 0.228 0.000 1.114 110 R HN 0.040 nan 8.270 nan 0.000 0.550 111 A N 1.706 124.653 122.820 0.212 0.000 2.483 111 A HA 0.190 4.510 4.320 0.000 0.000 0.238 111 A C -1.568 176.045 177.584 0.048 0.000 1.070 111 A CA -1.273 50.832 52.037 0.113 0.000 0.770 111 A CB -0.127 18.912 19.000 0.066 0.000 1.008 111 A HN 0.822 nan 8.150 nan 0.000 0.497 112 P HA 0.062 nan 4.420 nan 0.000 0.261 112 P C 0.441 177.592 177.300 -0.248 0.000 1.268 112 P CA 0.339 63.289 63.100 -0.249 0.000 0.833 112 P CB 0.048 31.499 31.700 -0.416 0.000 1.231 113 W N -0.639 120.699 121.300 0.064 0.000 2.476 113 W HA 0.033 4.693 4.660 -0.000 0.000 0.281 113 W C 0.697 177.049 176.519 -0.279 0.000 1.230 113 W CA 0.356 57.707 57.345 0.009 0.000 1.287 113 W CB -0.401 29.219 29.460 0.266 0.000 1.108 113 W HN -0.125 nan 8.180 nan 0.000 0.567 114 Y N -1.235 119.187 120.300 0.203 0.000 2.665 114 Y HA 0.600 5.150 4.550 0.000 0.000 0.336 114 Y C 0.476 176.413 175.900 0.061 0.000 1.085 114 Y CA -2.276 55.861 58.100 0.061 0.000 1.096 114 Y CB 0.364 38.787 38.460 -0.061 0.000 1.301 114 Y HN -0.310 nan 8.280 nan 0.000 0.493 115 A N 1.534 124.480 122.820 0.211 0.000 2.425 115 A HA 0.272 4.592 4.320 0.000 0.000 0.242 115 A C -1.848 175.841 177.584 0.174 0.000 1.077 115 A CA -1.001 51.126 52.037 0.151 0.000 0.781 115 A CB -0.300 18.783 19.000 0.139 0.000 1.020 115 A HN 0.642 nan 8.150 nan 0.000 0.494 116 P HA -0.200 nan 4.420 nan 0.000 0.217 116 P C 0.684 178.081 177.300 0.162 0.000 1.151 116 P CA 1.824 65.003 63.100 0.132 0.000 0.849 116 P CB 0.037 31.792 31.700 0.091 0.000 0.787 117 D N -1.013 119.483 120.400 0.161 0.000 2.347 117 D HA 0.006 4.646 4.640 0.000 0.000 0.213 117 D C 1.664 178.119 176.300 0.258 0.000 0.985 117 D CA 0.790 54.897 54.000 0.179 0.000 0.879 117 D CB -0.893 39.987 40.800 0.132 0.000 0.919 117 D HN 0.089 nan 8.370 nan 0.000 0.526 118 A N 0.634 123.637 122.820 0.305 0.000 1.877 118 A HA -0.184 4.136 4.320 0.000 0.000 0.216 118 A C 2.374 180.287 177.584 0.549 0.000 1.186 118 A CA 1.996 54.307 52.037 0.457 0.000 0.620 118 A CB -1.010 18.189 19.000 0.331 0.000 0.822 118 A HN 0.303 nan 8.150 nan 0.000 0.443 119 S N -0.754 115.215 115.700 0.448 0.000 2.356 119 S HA -0.053 4.417 4.470 0.000 0.000 0.223 119 S C 2.072 177.044 174.600 0.621 0.000 1.032 119 S CA 1.811 60.343 58.200 0.553 0.000 1.005 119 S CB -0.756 62.744 63.200 0.500 0.000 0.867 119 S HN 0.719 nan 8.310 nan 0.000 0.449 120 G N 1.237 110.315 108.800 0.463 0.000 2.418 120 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 120 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 120 G C 1.600 176.726 174.900 0.377 0.000 1.158 120 G CA 0.549 45.889 45.100 0.400 0.000 0.771 120 G HN 0.502 nan 8.290 nan 0.000 0.545 121 R N -0.831 119.894 120.500 0.375 0.000 2.083 121 R HA -0.067 4.273 4.340 0.000 0.000 0.237 121 R C 2.314 178.920 176.300 0.509 0.000 1.137 121 R CA 1.450 57.781 56.100 0.384 0.000 0.951 121 R CB -0.597 29.888 30.300 0.309 0.000 0.851 121 R HN 0.434 nan 8.270 nan 0.000 0.434 122 F N 0.232 120.395 119.950 0.354 0.000 2.095 122 F HA -0.267 4.260 4.527 0.000 0.000 0.298 122 F C 1.688 177.379 175.800 -0.181 0.000 1.104 122 F CA 1.563 59.503 58.000 -0.101 0.000 1.232 122 F CB -0.191 38.620 39.000 -0.314 0.000 0.987 122 F HN -0.025 nan 8.300 nan 0.000 0.475 123 Y N -0.111 120.350 120.300 0.268 0.000 2.395 123 Y HA 0.075 4.625 4.550 0.000 0.000 0.293 123 Y C 2.423 178.364 175.900 0.069 0.000 1.123 123 Y CA 0.726 58.896 58.100 0.115 0.000 1.227 123 Y CB -1.105 37.450 38.460 0.159 0.000 1.012 123 Y HN 0.156 nan 8.280 nan 0.000 0.552 124 A N -0.312 122.644 122.820 0.227 0.000 1.930 124 A HA -0.238 4.082 4.320 0.000 0.000 0.217 124 A C 2.107 179.738 177.584 0.078 0.000 1.175 124 A CA 1.779 53.902 52.037 0.143 0.000 0.627 124 A CB -0.550 18.540 19.000 0.150 0.000 0.815 124 A HN 0.367 nan 8.150 nan 0.000 0.443 125 Q N -1.154 118.674 119.800 0.046 0.000 2.079 125 Q HA -0.165 4.175 4.340 0.000 0.000 0.200 125 Q C 1.833 177.782 176.000 -0.085 0.000 0.974 125 Q CA 1.682 57.471 55.803 -0.023 0.000 0.840 125 Q CB -0.443 28.255 28.738 -0.067 0.000 0.898 125 Q HN 0.766 nan 8.270 nan 0.000 0.430 126 W N 0.297 121.351 121.300 -0.410 0.000 2.333 126 W HA -0.207 4.453 4.660 0.000 0.000 0.316 126 W C 1.804 178.204 176.519 -0.198 0.000 1.215 126 W CA 1.459 58.569 57.345 -0.392 0.000 1.278 126 W CB -0.853 28.334 29.460 -0.455 0.000 1.154 126 W HN 0.316 nan 8.180 nan 0.000 0.486 127 I N 1.431 122.126 120.570 0.208 0.000 2.315 127 I HA -0.246 3.924 4.170 0.000 0.000 0.248 127 I C 2.544 178.664 176.117 0.006 0.000 1.117 127 I CA 2.346 63.694 61.300 0.080 0.000 1.404 127 I CB -0.892 37.092 38.000 -0.027 0.000 1.071 127 I HN 0.152 nan 8.210 nan 0.000 0.419 128 E N 0.158 120.358 120.200 0.000 0.000 2.051 128 E HA -0.272 4.078 4.350 0.000 0.000 0.192 128 E C 1.921 178.494 176.600 -0.045 0.000 0.991 128 E CA 1.648 58.033 56.400 -0.025 0.000 0.799 128 E CB -0.176 29.519 29.700 -0.008 0.000 0.748 128 E HN 0.446 nan 8.360 nan 0.000 0.449 129 N N 0.548 119.221 118.700 -0.046 0.000 2.149 129 N HA -0.159 4.581 4.740 0.000 0.000 0.188 129 N C 1.630 177.062 175.510 -0.130 0.000 1.019 129 N CA 1.389 54.400 53.050 -0.064 0.000 0.857 129 N CB -0.530 37.896 38.487 -0.102 0.000 0.997 129 N HN 0.348 nan 8.380 nan 0.000 0.426 130 A N 0.684 123.384 122.820 -0.200 0.000 1.877 130 A HA -0.086 4.234 4.320 0.000 0.000 0.216 130 A C 2.495 179.853 177.584 -0.376 0.000 1.186 130 A CA 1.389 53.086 52.037 -0.566 0.000 0.620 130 A CB -0.822 18.008 19.000 -0.282 0.000 0.822 130 A HN 0.100 nan 8.150 nan 0.000 0.443 131 V N 0.158 119.961 119.914 -0.185 0.000 2.332 131 V HA -0.254 3.866 4.120 0.000 0.000 0.248 131 V C 2.370 178.399 176.094 -0.109 0.000 1.055 131 V CA 2.192 64.420 62.300 -0.120 0.000 1.038 131 V CB -0.833 30.942 31.823 -0.079 0.000 0.651 131 V HN 0.521 nan 8.190 nan 0.000 0.450 132 R N 0.249 120.689 120.500 -0.101 0.000 2.313 132 R HA 0.158 4.498 4.340 0.000 0.000 0.199 132 R C 1.260 177.519 176.300 -0.067 0.000 0.958 132 R CA 0.342 56.398 56.100 -0.073 0.000 1.047 132 R CB -0.220 30.051 30.300 -0.048 0.000 0.955 132 R HN 0.571 nan 8.270 nan 0.000 0.481 133 G N 0.576 109.322 108.800 -0.091 0.000 2.570 133 G HA2 0.070 4.030 3.960 0.000 0.000 0.276 133 G HA3 0.070 4.030 3.960 0.000 0.000 0.276 133 G C 0.586 175.464 174.900 -0.037 0.000 1.346 133 G CA -0.200 44.899 45.100 -0.002 0.000 1.034 133 G HN 0.197 nan 8.290 nan 0.000 0.512 134 T N -2.582 111.992 114.554 0.033 0.000 3.133 134 T HA 0.284 4.634 4.350 0.000 0.000 0.329 134 T C 1.188 175.832 174.700 -0.094 0.000 1.248 134 T CA 0.264 62.301 62.100 -0.106 0.000 0.933 134 T CB 0.051 69.000 68.868 0.134 0.000 1.943 134 T HN 0.216 nan 8.240 nan 0.000 0.572 135 F N 0.228 120.248 119.950 0.117 0.000 2.710 135 F HA 0.337 4.864 4.527 0.000 0.000 0.298 135 F C 1.437 177.352 175.800 0.192 0.000 1.137 135 F CA -0.437 57.634 58.000 0.117 0.000 1.444 135 F CB -0.583 38.434 39.000 0.028 0.000 1.111 135 F HN 0.301 nan 8.300 nan 0.000 0.580 136 D N -1.173 119.513 120.400 0.477 0.000 2.462 136 D HA 0.064 4.704 4.640 0.000 0.000 0.221 136 D C -0.403 176.246 176.300 0.581 0.000 1.173 136 D CA 0.344 54.634 54.000 0.483 0.000 0.831 136 D CB -0.163 40.810 40.800 0.288 0.000 1.001 136 D HN 0.347 nan 8.370 nan 0.000 0.499 137 H N 0.598 119.879 119.070 0.351 0.000 3.287 137 H HA 0.215 4.771 4.556 0.000 0.000 0.330 137 H C -1.199 174.200 175.328 0.117 0.000 1.064 137 H CA -0.253 55.895 56.048 0.166 0.000 1.544 137 H CB 0.864 30.667 29.762 0.068 0.000 1.918 137 H HN -0.108 nan 8.280 nan 0.000 0.477 138 Q N 2.544 122.325 119.800 -0.031 0.000 2.501 138 Q HA 0.358 4.698 4.340 0.000 0.000 0.288 138 Q C -1.239 174.646 176.000 -0.192 0.000 1.051 138 Q CA -0.887 54.867 55.803 -0.081 0.000 0.788 138 Q CB 3.395 32.220 28.738 0.144 0.000 1.469 138 Q HN 0.504 nan 8.270 nan 0.000 0.416 139 C N 2.140 121.367 119.300 -0.123 0.000 2.351 139 C HA 0.713 5.173 4.460 0.000 0.000 0.326 139 C C -0.889 174.087 174.990 -0.024 0.000 1.272 139 C CA -0.354 58.617 59.018 -0.079 0.000 1.650 139 C CB -0.576 27.132 27.740 -0.054 0.000 2.257 139 C HN 0.667 nan 8.230 nan 0.000 0.505 140 L N 7.214 128.430 121.223 -0.012 0.000 2.334 140 L HA 0.732 5.072 4.340 0.000 0.000 0.276 140 L C -0.030 176.882 176.870 0.070 0.000 1.014 140 L CA -0.576 54.284 54.840 0.032 0.000 0.815 140 L CB 1.437 43.511 42.059 0.026 0.000 1.268 140 L HN 0.689 nan 8.230 nan 0.000 0.428 141 I N 0.119 120.734 120.570 0.075 0.000 2.828 141 I HA 0.617 4.787 4.170 0.000 0.000 0.302 141 I C -1.216 174.944 176.117 0.073 0.000 1.101 141 I CA -0.905 60.452 61.300 0.095 0.000 1.031 141 I CB 2.208 40.261 38.000 0.088 0.000 1.231 141 I HN 0.407 nan 8.210 nan 0.000 0.427 142 L N 4.407 125.674 121.223 0.073 0.000 2.329 142 L HA 0.632 4.972 4.340 0.000 0.000 0.279 142 L C -0.156 176.746 176.870 0.052 0.000 1.014 142 L CA -0.570 54.302 54.840 0.052 0.000 0.814 142 L CB 1.660 43.742 42.059 0.038 0.000 1.257 142 L HN 0.608 nan 8.230 nan 0.000 0.424 143 R N 1.661 122.185 120.500 0.041 0.000 2.589 143 R HA 0.734 5.074 4.340 0.000 0.000 0.293 143 R C -0.360 175.957 176.300 0.028 0.000 0.963 143 R CA -0.740 55.381 56.100 0.036 0.000 0.905 143 R CB 2.020 32.338 30.300 0.031 0.000 1.144 143 R HN 0.727 nan 8.270 nan 0.000 0.459 144 A N 1.469 124.304 122.820 0.025 0.000 2.280 144 A HA 0.433 4.753 4.320 0.000 0.000 0.268 144 A C 1.298 178.892 177.584 0.016 0.000 1.111 144 A CA 0.379 52.427 52.037 0.019 0.000 0.814 144 A CB 0.125 19.135 19.000 0.017 0.000 1.093 144 A HN 0.897 nan 8.150 nan 0.000 0.498 145 A N 0.172 123.000 122.820 0.013 0.000 1.948 145 A HA -0.142 4.178 4.320 0.000 0.000 0.220 145 A C 2.250 179.841 177.584 0.012 0.000 1.177 145 A CA 2.690 54.734 52.037 0.012 0.000 0.636 145 A CB -1.328 17.677 19.000 0.009 0.000 0.815 145 A HN 1.702 nan 8.150 nan 0.000 0.449 146 S N -1.923 113.784 115.700 0.012 0.000 2.547 146 S HA 0.291 4.761 4.470 0.000 0.000 0.235 146 S C 1.584 176.192 174.600 0.012 0.000 0.980 146 S CA 1.213 59.420 58.200 0.011 0.000 0.941 146 S CB -0.501 62.706 63.200 0.011 0.000 0.763 146 S HN 1.995 nan 8.310 nan 0.000 0.532 147 G N 0.771 109.580 108.800 0.015 0.000 2.217 147 G HA2 -0.220 3.740 3.960 0.000 0.000 0.246 147 G HA3 -0.220 3.740 3.960 0.000 0.000 0.246 147 G C -0.355 174.556 174.900 0.018 0.000 0.990 147 G CA 0.057 45.167 45.100 0.016 0.000 0.627 147 G HN 0.558 nan 8.290 nan 0.000 0.522 148 D N 0.635 121.046 120.400 0.019 0.000 2.414 148 D HA 0.363 5.003 4.640 0.000 0.000 0.242 148 D C 1.278 177.598 176.300 0.033 0.000 1.129 148 D CA -0.093 53.921 54.000 0.023 0.000 0.885 148 D CB 0.635 41.448 40.800 0.021 0.000 1.198 148 D HN 0.371 nan 8.370 nan 0.000 0.437 149 I N 2.078 122.672 120.570 0.041 0.000 2.587 149 I HA -0.041 4.129 4.170 0.000 0.000 0.284 149 I C 1.879 178.044 176.117 0.082 0.000 1.134 149 I CA 0.396 61.736 61.300 0.067 0.000 1.410 149 I CB 0.649 38.694 38.000 0.074 0.000 1.392 149 I HN 0.284 nan 8.210 nan 0.000 0.545 150 R N 4.256 124.802 120.500 0.077 0.000 2.254 150 R HA 0.274 4.614 4.340 0.000 0.000 0.193 150 R C 0.472 176.804 176.300 0.052 0.000 0.929 150 R CA 0.274 56.406 56.100 0.054 0.000 1.038 150 R CB 0.610 30.929 30.300 0.032 0.000 1.009 150 R HN 0.861 nan 8.270 nan 0.000 0.512 151 G N -0.531 108.321 108.800 0.087 0.000 2.579 151 G HA2 0.392 4.352 3.960 0.000 0.000 0.292 151 G HA3 0.392 4.352 3.960 0.000 0.000 0.292 151 G C -1.994 172.981 174.900 0.124 0.000 1.484 151 G CA -0.707 44.402 45.100 0.014 0.000 0.813 151 G HN 0.152 nan 8.290 nan 0.000 0.515 152 Y N -2.098 118.212 120.300 0.016 0.000 2.581 152 Y HA 0.838 5.388 4.550 0.000 0.000 0.337 152 Y C -1.295 174.608 175.900 0.005 0.000 1.108 152 Y CA -1.794 56.312 58.100 0.009 0.000 1.033 152 Y CB 1.909 40.377 38.460 0.013 0.000 1.318 152 Y HN 0.949 nan 8.280 nan 0.000 0.459 153 V N 2.324 122.296 119.914 0.097 0.000 2.777 153 V HA 0.721 4.841 4.120 0.000 0.000 0.306 153 V C -1.134 174.944 176.094 -0.027 0.000 1.112 153 V CA -0.175 62.127 62.300 0.003 0.000 0.917 153 V CB 2.060 33.853 31.823 -0.050 0.000 1.018 153 V HN 1.256 nan 8.190 nan 0.000 0.426 154 S N 7.099 122.777 115.700 -0.036 0.000 2.525 154 S HA 0.917 5.387 4.470 0.000 0.000 0.290 154 S C -0.909 173.611 174.600 -0.134 0.000 1.152 154 S CA -0.699 57.458 58.200 -0.073 0.000 1.072 154 S CB 1.706 64.931 63.200 0.043 0.000 1.027 154 S HN 0.740 nan 8.310 nan 0.000 0.500 155 L N 2.155 123.210 121.223 -0.280 0.000 2.409 155 L HA 0.718 5.058 4.340 0.000 0.000 0.262 155 L C -0.306 176.395 176.870 -0.280 0.000 0.992 155 L CA -0.720 53.815 54.840 -0.509 0.000 0.817 155 L CB 2.347 43.568 42.059 -1.398 0.000 1.350 155 L HN 0.967 nan 8.230 nan 0.000 0.411 156 R N 0.899 121.339 120.500 -0.100 0.000 2.698 156 R HA 0.549 4.889 4.340 0.000 0.000 0.275 156 R C -1.370 175.091 176.300 0.269 0.000 1.001 156 R CA -0.904 55.278 56.100 0.137 0.000 0.896 156 R CB 1.815 32.093 30.300 -0.038 0.000 1.218 156 R HN 0.462 nan 8.270 nan 0.000 0.462 157 E N 2.158 122.585 120.200 0.378 0.000 2.338 157 E HA 0.087 4.437 4.350 0.000 0.000 0.272 157 E C 0.240 176.906 176.600 0.110 0.000 1.029 157 E CA -0.124 56.426 56.400 0.250 0.000 0.872 157 E CB 1.401 31.209 29.700 0.181 0.000 1.015 157 E HN 0.495 nan 8.360 nan 0.000 0.417 158 L N 2.047 123.317 121.223 0.079 0.000 2.349 158 L HA 0.043 4.383 4.340 0.000 0.000 0.200 158 L C 0.609 177.490 176.870 0.018 0.000 1.064 158 L CA 0.500 55.359 54.840 0.032 0.000 0.821 158 L CB -0.067 42.010 42.059 0.029 0.000 1.027 158 L HN 0.612 nan 8.230 nan 0.000 0.476 159 N N -2.514 116.200 118.700 0.023 0.000 3.517 159 N HA 0.193 4.933 4.740 0.000 0.000 0.329 159 N C 0.264 175.777 175.510 0.004 0.000 1.569 159 N CA 0.011 53.065 53.050 0.007 0.000 0.852 159 N CB 0.347 38.834 38.487 0.001 0.000 1.955 159 N HN -0.174 nan 8.380 nan 0.000 0.555 160 A N -0.958 121.857 122.820 -0.007 0.000 1.972 160 A HA -0.031 4.289 4.320 0.000 0.000 0.219 160 A C 1.619 179.193 177.584 -0.016 0.000 1.169 160 A CA 2.702 54.729 52.037 -0.018 0.000 0.635 160 A CB -1.351 17.636 19.000 -0.022 0.000 0.810 160 A HN 0.887 nan 8.150 nan 0.000 0.446 161 T N -4.128 110.424 114.554 -0.004 0.000 2.971 161 T HA 0.233 4.583 4.350 0.000 0.000 0.252 161 T C -0.331 174.380 174.700 0.018 0.000 1.022 161 T CA 0.108 62.208 62.100 -0.000 0.000 0.980 161 T CB 0.124 68.991 68.868 -0.001 0.000 1.044 161 T HN 0.173 nan 8.240 nan 0.000 0.501 162 D N 1.338 121.756 120.400 0.029 0.000 2.350 162 D HA 0.768 5.408 4.640 0.000 0.000 0.245 162 D C -0.648 175.703 176.300 0.086 0.000 1.036 162 D CA -0.435 53.594 54.000 0.049 0.000 0.848 162 D CB 1.890 42.711 40.800 0.034 0.000 1.307 162 D HN 0.433 nan 8.370 nan 0.000 0.469 163 A N 1.723 124.615 122.820 0.120 0.000 2.346 163 A HA 0.878 5.198 4.320 0.000 0.000 0.313 163 A C -0.597 177.047 177.584 0.099 0.000 1.140 163 A CA -0.749 51.395 52.037 0.179 0.000 0.826 163 A CB 1.489 20.691 19.000 0.336 0.000 1.332 163 A HN 0.461 nan 8.150 nan 0.000 0.457 164 R N 0.595 121.140 120.500 0.075 0.000 2.574 164 R HA 0.574 4.914 4.340 0.000 0.000 0.288 164 R C -1.660 174.637 176.300 -0.005 0.000 1.004 164 R CA -0.576 55.541 56.100 0.028 0.000 0.895 164 R CB 1.159 31.484 30.300 0.040 0.000 1.191 164 R HN 0.694 nan 8.270 nan 0.000 0.444 165 I N 3.891 124.439 120.570 -0.038 0.000 2.496 165 I HA 0.127 4.297 4.170 0.000 0.000 0.285 165 I C 1.256 177.382 176.117 0.015 0.000 1.080 165 I CA 0.294 61.558 61.300 -0.059 0.000 1.404 165 I CB 1.657 39.587 38.000 -0.117 0.000 1.403 165 I HN 0.934 nan 8.210 nan 0.000 0.539 166 G N 7.021 115.857 108.800 0.061 0.000 2.615 166 G HA2 0.245 4.205 3.960 0.000 0.000 0.213 166 G HA3 0.245 4.205 3.960 0.000 0.000 0.213 166 G C 0.396 175.138 174.900 -0.263 0.000 1.215 166 G CA -0.010 45.194 45.100 0.174 0.000 0.843 166 G HN 0.378 nan 8.290 nan 0.000 0.571 167 L N 0.220 121.250 121.223 -0.321 0.000 2.362 167 L HA 0.713 5.053 4.340 0.000 0.000 0.271 167 L C -1.353 175.465 176.870 -0.087 0.000 1.002 167 L CA -0.652 53.936 54.840 -0.421 0.000 0.818 167 L CB 2.539 44.238 42.059 -0.600 0.000 1.298 167 L HN 0.158 nan 8.230 nan 0.000 0.420 168 L N 2.901 124.149 121.223 0.042 0.000 2.516 168 L HA 0.873 5.213 4.340 0.000 0.000 0.267 168 L C -1.221 175.602 176.870 -0.079 0.000 0.957 168 L CA 0.015 54.839 54.840 -0.026 0.000 0.860 168 L CB 1.675 43.763 42.059 0.048 0.000 1.265 168 L HN 0.794 nan 8.230 nan 0.000 0.403 169 A N 3.225 125.765 122.820 -0.467 0.000 2.606 169 A HA 0.967 5.287 4.320 0.000 0.000 0.293 169 A C -0.496 176.752 177.584 -0.560 0.000 1.082 169 A CA -0.106 51.620 52.037 -0.517 0.000 0.685 169 A CB 1.990 20.650 19.000 -0.566 0.000 1.284 169 A HN 1.318 nan 8.150 nan 0.000 0.408 170 G N 0.454 109.071 108.800 -0.304 0.000 2.414 170 G HA2 0.469 4.429 3.960 0.000 0.000 0.213 170 G HA3 0.469 4.429 3.960 0.000 0.000 0.213 170 G C -0.851 173.981 174.900 -0.113 0.000 1.444 170 G CA -0.765 44.231 45.100 -0.173 0.000 1.076 170 G HN 1.097 nan 8.290 nan 0.000 0.638 171 R N 1.484 121.936 120.500 -0.081 0.000 2.522 171 R HA 0.493 4.833 4.340 0.000 0.000 0.284 171 R C 1.703 177.973 176.300 -0.050 0.000 1.032 171 R CA 1.586 57.645 56.100 -0.067 0.000 1.049 171 R CB 0.421 30.690 30.300 -0.052 0.000 0.956 171 R HN 2.266 nan 8.270 nan 0.000 0.422 172 G N 2.498 111.268 108.800 -0.051 0.000 2.175 172 G HA2 -0.340 3.620 3.960 0.000 0.000 0.265 172 G HA3 -0.340 3.620 3.960 0.000 0.000 0.265 172 G C 0.525 175.405 174.900 -0.033 0.000 0.979 172 G CA 0.693 45.770 45.100 -0.038 0.000 0.663 172 G HN 0.865 nan 8.290 nan 0.000 0.533 173 A N -0.080 122.714 122.820 -0.043 0.000 2.430 173 A HA 0.666 4.986 4.320 0.000 0.000 0.243 173 A C 2.234 179.797 177.584 -0.035 0.000 1.254 173 A CA 1.193 53.209 52.037 -0.034 0.000 0.914 173 A CB -0.230 18.748 19.000 -0.036 0.000 0.998 173 A HN 1.373 nan 8.150 nan 0.000 0.515 174 G N 0.704 109.478 108.800 -0.042 0.000 2.514 174 G HA2 -0.105 3.855 3.960 0.000 0.000 0.217 174 G HA3 -0.105 3.855 3.960 0.000 0.000 0.217 174 G C 1.765 176.667 174.900 0.003 0.000 1.198 174 G CA 1.454 46.536 45.100 -0.030 0.000 0.780 174 G HN 0.754 nan 8.290 nan 0.000 0.565 175 A N 0.842 123.662 122.820 -0.000 0.000 1.892 175 A HA -0.111 4.209 4.320 0.000 0.000 0.218 175 A C 2.200 179.795 177.584 0.019 0.000 1.188 175 A CA 2.182 54.227 52.037 0.014 0.000 0.631 175 A CB -0.549 18.454 19.000 0.005 0.000 0.822 175 A HN 0.504 nan 8.150 nan 0.000 0.447 176 E N -0.358 119.849 120.200 0.010 0.000 2.110 176 E HA -0.138 4.212 4.350 0.000 0.000 0.193 176 E C 1.957 178.570 176.600 0.021 0.000 0.988 176 E CA 1.158 57.567 56.400 0.015 0.000 0.804 176 E CB -0.274 29.432 29.700 0.010 0.000 0.745 176 E HN 0.636 nan 8.360 nan 0.000 0.458 177 L N 0.017 121.248 121.223 0.014 0.000 2.109 177 L HA -0.145 4.195 4.340 0.000 0.000 0.207 177 L C 2.505 179.393 176.870 0.030 0.000 1.086 177 L CA 0.534 55.381 54.840 0.012 0.000 0.760 177 L CB -0.192 41.858 42.059 -0.015 0.000 0.910 177 L HN 0.230 nan 8.230 nan 0.000 0.437 178 M N -0.102 119.526 119.600 0.048 0.000 2.086 178 M HA -0.255 4.225 4.480 0.000 0.000 0.261 178 M C 2.278 178.609 176.300 0.051 0.000 1.067 178 M CA 1.808 57.144 55.300 0.059 0.000 1.116 178 M CB -0.502 32.151 32.600 0.088 0.000 1.348 178 M HN 0.162 nan 8.290 nan 0.000 0.407 179 Q N -1.169 118.658 119.800 0.046 0.000 2.096 179 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 179 Q C 1.668 177.706 176.000 0.064 0.000 0.982 179 Q CA 2.434 58.263 55.803 0.044 0.000 0.850 179 Q CB -0.252 28.504 28.738 0.030 0.000 0.901 179 Q HN 0.570 nan 8.270 nan 0.000 0.422 180 T N 0.651 115.243 114.554 0.064 0.000 2.665 180 T HA -0.204 4.146 4.350 0.000 0.000 0.268 180 T C 1.740 176.517 174.700 0.127 0.000 1.035 180 T CA 1.578 63.731 62.100 0.088 0.000 1.151 180 T CB -0.419 68.486 68.868 0.061 0.000 0.862 180 T HN 0.509 nan 8.240 nan 0.000 0.438 181 A N 0.782 123.653 122.820 0.085 0.000 1.898 181 A HA 0.077 4.397 4.320 0.000 0.000 0.216 181 A C 2.309 180.001 177.584 0.179 0.000 1.181 181 A CA 1.070 53.160 52.037 0.089 0.000 0.620 181 A CB -0.755 18.249 19.000 0.007 0.000 0.819 181 A HN 0.469 nan 8.150 nan 0.000 0.442 182 L N -0.440 120.864 121.223 0.135 0.000 2.046 182 L HA -0.210 4.130 4.340 0.000 0.000 0.208 182 L C 2.490 179.480 176.870 0.199 0.000 1.077 182 L CA 1.711 56.639 54.840 0.147 0.000 0.747 182 L CB -0.582 41.529 42.059 0.088 0.000 0.896 182 L HN 0.570 nan 8.230 nan 0.000 0.432 183 N N -0.569 118.239 118.700 0.179 0.000 2.120 183 N HA -0.280 4.460 4.740 0.000 0.000 0.188 183 N C 1.745 177.423 175.510 0.280 0.000 1.024 183 N CA 1.442 54.607 53.050 0.191 0.000 0.852 183 N CB -0.302 38.268 38.487 0.138 0.000 1.003 183 N HN 0.334 nan 8.380 nan 0.000 0.424 184 W N 0.937 122.297 121.300 0.099 0.000 2.338 184 W HA -0.081 4.579 4.660 0.000 0.000 0.304 184 W C 2.309 178.884 176.519 0.094 0.000 1.212 184 W CA 2.220 59.621 57.345 0.093 0.000 1.264 184 W CB -0.508 28.999 29.460 0.078 0.000 1.142 184 W HN 0.193 nan 8.180 nan 0.000 0.512 185 A N -0.889 122.202 122.820 0.452 0.000 1.898 185 A HA -0.246 4.074 4.320 0.000 0.000 0.216 185 A C 1.808 179.461 177.584 0.114 0.000 1.181 185 A CA 1.635 53.842 52.037 0.283 0.000 0.620 185 A CB -1.647 17.526 19.000 0.290 0.000 0.819 185 A HN 0.572 nan 8.150 nan 0.000 0.442 186 Y N 0.730 121.060 120.300 0.050 0.000 2.081 186 Y HA -0.215 4.335 4.550 0.000 0.000 0.280 186 Y C 2.633 178.508 175.900 -0.042 0.000 1.163 186 Y CA 1.838 59.943 58.100 0.008 0.000 1.135 186 Y CB -0.434 38.039 38.460 0.023 0.000 0.970 186 Y HN 0.313 nan 8.280 nan 0.000 0.498 187 A N 0.297 123.126 122.820 0.015 0.000 2.024 187 A HA -0.187 4.133 4.320 0.000 0.000 0.220 187 A C 2.004 179.437 177.584 -0.251 0.000 1.164 187 A CA 1.791 53.763 52.037 -0.109 0.000 0.643 187 A CB -0.525 18.434 19.000 -0.068 0.000 0.806 187 A HN 0.573 nan 8.150 nan 0.000 0.451 188 R N -1.488 118.838 120.500 -0.291 0.000 2.466 188 R HA 0.304 4.644 4.340 0.000 0.000 0.279 188 R C 1.000 177.169 176.300 -0.220 0.000 0.976 188 R CA 0.464 56.384 56.100 -0.299 0.000 1.081 188 R CB 0.032 30.072 30.300 -0.433 0.000 1.215 188 R HN 0.589 nan 8.270 nan 0.000 0.546 189 G N 1.609 110.260 108.800 -0.249 0.000 2.179 189 G HA2 -0.278 3.682 3.960 0.000 0.000 0.257 189 G HA3 -0.278 3.682 3.960 0.000 0.000 0.257 189 G C -0.200 174.621 174.900 -0.131 0.000 1.010 189 G CA 0.098 45.067 45.100 -0.219 0.000 0.736 189 G HN 0.085 nan 8.290 nan 0.000 0.513 190 K N 0.107 120.455 120.400 -0.086 0.000 2.098 190 K HA 0.564 4.884 4.320 0.000 0.000 0.261 190 K C 1.574 178.180 176.600 0.011 0.000 0.987 190 K CA 0.176 56.454 56.287 -0.014 0.000 0.916 190 K CB 1.229 33.754 32.500 0.041 0.000 1.039 190 K HN 0.362 nan 8.250 nan 0.000 0.455 191 T N -2.896 111.670 114.554 0.020 0.000 3.044 191 T HA 0.101 4.451 4.350 0.000 0.000 0.250 191 T C 0.322 175.050 174.700 0.047 0.000 1.081 191 T CA 0.160 62.281 62.100 0.035 0.000 1.040 191 T CB 0.202 69.082 68.868 0.020 0.000 0.962 191 T HN 0.398 nan 8.240 nan 0.000 0.506 192 T N 2.096 116.679 114.554 0.048 0.000 2.991 192 T HA 0.623 4.973 4.350 0.000 0.000 0.303 192 T C -1.861 172.871 174.700 0.053 0.000 1.015 192 T CA -0.657 61.468 62.100 0.042 0.000 1.007 192 T CB 2.120 71.004 68.868 0.027 0.000 1.034 192 T HN 0.211 nan 8.240 nan 0.000 0.446 193 L N 3.777 125.026 121.223 0.043 0.000 2.349 193 L HA 0.656 4.996 4.340 0.000 0.000 0.278 193 L C -0.551 176.313 176.870 -0.009 0.000 0.996 193 L CA -0.387 54.475 54.840 0.037 0.000 0.825 193 L CB 1.003 43.089 42.059 0.045 0.000 1.243 193 L HN 0.529 nan 8.230 nan 0.000 0.412 194 R N 3.663 124.155 120.500 -0.013 0.000 2.604 194 R HA 0.842 5.182 4.340 0.000 0.000 0.287 194 R C -1.547 174.705 176.300 -0.080 0.000 0.970 194 R CA -0.967 55.110 56.100 -0.037 0.000 0.946 194 R CB 2.439 32.735 30.300 -0.007 0.000 1.127 194 R HN 0.472 nan 8.270 nan 0.000 0.473 195 V N 1.355 121.193 119.914 -0.127 0.000 2.752 195 V HA 0.634 4.754 4.120 0.000 0.000 0.302 195 V C -1.303 174.732 176.094 -0.098 0.000 1.133 195 V CA -0.449 61.739 62.300 -0.186 0.000 0.919 195 V CB 1.847 33.369 31.823 -0.502 0.000 1.026 195 V HN 0.954 nan 8.190 nan 0.000 0.429 196 A N 4.288 127.109 122.820 0.002 0.000 2.312 196 A HA 0.946 5.266 4.320 0.000 0.000 0.328 196 A C -0.072 177.594 177.584 0.137 0.000 1.158 196 A CA -0.098 51.986 52.037 0.078 0.000 0.821 196 A CB 1.892 20.961 19.000 0.116 0.000 1.170 196 A HN 1.166 nan 8.150 nan 0.000 0.490 197 T N 0.104 114.757 114.554 0.166 0.000 2.816 197 T HA 0.438 4.788 4.350 0.000 0.000 0.299 197 T C -0.910 173.870 174.700 0.134 0.000 1.230 197 T CA -0.493 61.716 62.100 0.182 0.000 1.007 197 T CB 1.123 70.148 68.868 0.261 0.000 1.289 197 T HN 0.727 nan 8.240 nan 0.000 0.508 198 Q N 1.593 121.461 119.800 0.113 0.000 2.340 198 Q HA 0.242 4.582 4.340 0.000 0.000 0.249 198 Q C 1.031 177.076 176.000 0.074 0.000 0.957 198 Q CA -0.375 55.485 55.803 0.096 0.000 0.882 198 Q CB 0.981 29.767 28.738 0.079 0.000 1.235 198 Q HN 0.685 nan 8.270 nan 0.000 0.439 199 M N 1.954 121.598 119.600 0.074 0.000 2.149 199 M HA -0.072 4.408 4.480 0.000 0.000 0.261 199 M C 1.450 177.777 176.300 0.044 0.000 1.064 199 M CA 2.356 57.691 55.300 0.058 0.000 1.102 199 M CB -0.452 32.193 32.600 0.075 0.000 1.369 199 M HN 0.783 nan 8.290 nan 0.000 0.408 200 G N -0.244 108.583 108.800 0.045 0.000 2.598 200 G HA2 -0.158 3.802 3.960 0.000 0.000 0.215 200 G HA3 -0.158 3.802 3.960 0.000 0.000 0.215 200 G C 0.703 175.607 174.900 0.007 0.000 1.131 200 G CA 0.133 45.249 45.100 0.027 0.000 0.785 200 G HN 0.498 nan 8.290 nan 0.000 0.539 201 N N 1.500 120.202 118.700 0.005 0.000 3.124 201 N HA 0.047 4.787 4.740 0.000 0.000 0.284 201 N C 1.873 177.353 175.510 -0.050 0.000 1.209 201 N CA 0.420 53.454 53.050 -0.026 0.000 1.149 201 N CB 0.326 38.802 38.487 -0.019 0.000 1.434 201 N HN 0.174 nan 8.380 nan 0.000 0.529 202 T N -1.622 112.906 114.554 -0.044 0.000 2.915 202 T HA -0.074 4.276 4.350 0.000 0.000 0.269 202 T C 1.800 176.447 174.700 -0.087 0.000 1.071 202 T CA 0.962 63.031 62.100 -0.051 0.000 1.132 202 T CB -0.060 68.788 68.868 -0.033 0.000 0.878 202 T HN 0.253 nan 8.240 nan 0.000 0.479 203 A N 1.928 124.687 122.820 -0.103 0.000 1.898 203 A HA 0.347 4.667 4.320 0.000 0.000 0.216 203 A C 2.818 180.269 177.584 -0.221 0.000 1.181 203 A CA 1.738 53.695 52.037 -0.132 0.000 0.620 203 A CB -1.373 17.556 19.000 -0.119 0.000 0.819 203 A HN 0.698 nan 8.150 nan 0.000 0.442 204 A N -0.231 122.420 122.820 -0.281 0.000 1.873 204 A HA -0.012 4.308 4.320 0.000 0.000 0.215 204 A C 2.170 179.344 177.584 -0.684 0.000 1.186 204 A CA 1.423 53.112 52.037 -0.580 0.000 0.616 204 A CB -0.659 18.054 19.000 -0.479 0.000 0.823 204 A HN 0.459 nan 8.150 nan 0.000 0.442 205 L N -0.536 120.514 121.223 -0.288 0.000 2.013 205 L HA -0.280 4.060 4.340 0.000 0.000 0.212 205 L C 2.639 179.448 176.870 -0.102 0.000 1.073 205 L CA 2.107 56.880 54.840 -0.112 0.000 0.753 205 L CB -0.487 41.555 42.059 -0.029 0.000 0.890 205 L HN 0.363 nan 8.230 nan 0.000 0.432 206 K N -0.468 119.861 120.400 -0.117 0.000 2.063 206 K HA -0.175 4.145 4.320 0.000 0.000 0.208 206 K C 2.273 178.825 176.600 -0.080 0.000 1.048 206 K CA 1.350 57.591 56.287 -0.076 0.000 0.928 206 K CB -0.168 32.289 32.500 -0.072 0.000 0.713 206 K HN 0.247 nan 8.250 nan 0.000 0.442 207 R N -0.297 120.105 120.500 -0.163 0.000 2.075 207 R HA -0.110 4.230 4.340 0.000 0.000 0.232 207 R C 2.302 178.604 176.300 0.004 0.000 1.126 207 R CA 1.416 57.442 56.100 -0.122 0.000 0.963 207 R CB -0.293 29.882 30.300 -0.207 0.000 0.858 207 R HN 0.217 nan 8.270 nan 0.000 0.435 208 Y N 0.881 121.176 120.300 -0.007 0.000 2.145 208 Y HA -0.161 4.389 4.550 0.000 0.000 0.286 208 Y C 2.200 178.101 175.900 0.001 0.000 1.145 208 Y CA 0.564 58.663 58.100 -0.001 0.000 1.148 208 Y CB -0.734 37.727 38.460 0.002 0.000 0.981 208 Y HN 0.002 nan 8.280 nan 0.000 0.507 209 I N -0.159 120.499 120.570 0.147 0.000 2.226 209 I HA -0.334 3.836 4.170 0.000 0.000 0.245 209 I C 2.378 178.528 176.117 0.055 0.000 1.100 209 I CA 1.350 62.699 61.300 0.082 0.000 1.374 209 I CB -0.515 37.515 38.000 0.050 0.000 1.057 209 I HN 0.260 nan 8.210 nan 0.000 0.413 210 Q N 0.073 119.898 119.800 0.041 0.000 2.181 210 Q HA -0.184 4.157 4.340 0.000 0.000 0.205 210 Q C 2.070 178.092 176.000 0.038 0.000 0.980 210 Q CA 1.660 57.480 55.803 0.028 0.000 0.862 210 Q CB -0.087 28.658 28.738 0.012 0.000 0.905 210 Q HN 0.420 nan 8.270 nan 0.000 0.429 211 S N -1.434 114.303 115.700 0.062 0.000 2.593 211 S HA 0.156 4.626 4.470 0.000 0.000 0.217 211 S C 0.959 175.590 174.600 0.052 0.000 0.966 211 S CA 0.582 58.819 58.200 0.061 0.000 0.914 211 S CB 0.790 64.043 63.200 0.089 0.000 0.776 211 S HN 0.638 nan 8.310 nan 0.000 0.523 212 G N 0.893 109.723 108.800 0.050 0.000 2.168 212 G HA2 -0.084 3.876 3.960 0.000 0.000 0.197 212 G HA3 -0.084 3.876 3.960 0.000 0.000 0.197 212 G C 0.118 175.042 174.900 0.040 0.000 0.997 212 G CA -0.289 44.834 45.100 0.039 0.000 0.658 212 G HN 0.741 nan 8.290 nan 0.000 0.513 213 A N -0.232 122.623 122.820 0.057 0.000 2.386 213 A HA 0.684 5.004 4.320 0.000 0.000 0.248 213 A C 0.339 177.949 177.584 0.044 0.000 1.082 213 A CA 0.389 52.457 52.037 0.050 0.000 0.789 213 A CB 0.609 19.658 19.000 0.081 0.000 1.025 213 A HN 0.495 nan 8.150 nan 0.000 0.490 214 N N 0.065 118.782 118.700 0.030 0.000 2.405 214 N HA 0.455 5.195 4.740 0.000 0.000 0.285 214 N C -1.178 174.344 175.510 0.019 0.000 1.262 214 N CA -0.526 52.538 53.050 0.024 0.000 0.773 214 N CB 1.947 40.444 38.487 0.016 0.000 1.490 214 N HN 0.300 nan 8.380 nan 0.000 0.486 215 V N 2.549 122.472 119.914 0.015 0.000 2.555 215 V HA 0.135 4.255 4.120 0.000 0.000 0.286 215 V C 1.293 177.385 176.094 -0.004 0.000 1.044 215 V CA 0.214 62.519 62.300 0.008 0.000 1.026 215 V CB 1.111 32.936 31.823 0.002 0.000 0.981 215 V HN 0.642 nan 8.190 nan 0.000 0.480 216 E N 2.266 122.461 120.200 -0.008 0.000 2.206 216 E HA 0.126 4.476 4.350 0.000 0.000 0.195 216 E C 0.620 177.203 176.600 -0.029 0.000 0.935 216 E CA 0.772 57.163 56.400 -0.016 0.000 0.875 216 E CB 0.860 30.552 29.700 -0.014 0.000 0.841 216 E HN 0.805 nan 8.360 nan 0.000 0.477 217 S N -0.166 115.512 115.700 -0.036 0.000 2.596 217 S HA 0.551 5.021 4.470 0.000 0.000 0.270 217 S C -0.445 174.109 174.600 -0.077 0.000 1.155 217 S CA -0.781 57.383 58.200 -0.060 0.000 0.827 217 S CB 2.085 65.246 63.200 -0.066 0.000 1.130 217 S HN 0.025 nan 8.310 nan 0.000 0.467 218 T N -1.477 113.004 114.554 -0.122 0.000 2.900 218 T HA 0.930 5.280 4.350 0.000 0.000 0.295 218 T C -0.465 174.070 174.700 -0.275 0.000 1.044 218 T CA -0.578 61.417 62.100 -0.175 0.000 0.995 218 T CB 1.355 70.113 68.868 -0.183 0.000 1.072 218 T HN 1.845 nan 8.240 nan 0.000 0.473 219 A N 1.277 123.890 122.820 -0.345 0.000 2.606 219 A HA 0.754 5.074 4.320 0.000 0.000 0.293 219 A C -2.116 175.179 177.584 -0.481 0.000 1.082 219 A CA -1.044 50.740 52.037 -0.420 0.000 0.685 219 A CB 1.179 19.974 19.000 -0.340 0.000 1.284 219 A HN 0.768 nan 8.150 nan 0.000 0.408 220 Y N -0.790 119.399 120.300 -0.185 0.000 2.377 220 Y HA 0.528 5.078 4.550 -0.000 0.000 0.339 220 Y C -0.624 175.129 175.900 -0.244 0.000 1.011 220 Y CA -0.663 57.352 58.100 -0.141 0.000 1.093 220 Y CB 1.400 39.805 38.460 -0.092 0.000 1.201 220 Y HN 0.688 nan 8.280 nan 0.000 0.455 221 W N 5.023 126.355 121.300 0.052 0.000 2.331 221 W HA 0.660 5.320 4.660 0.000 0.000 0.306 221 W C -1.046 175.389 176.519 -0.141 0.000 1.162 221 W CA -0.342 56.975 57.345 -0.047 0.000 1.232 221 W CB 0.789 30.160 29.460 -0.148 0.000 1.235 221 W HN 0.229 nan 8.180 nan 0.000 0.479 222 L N 4.808 126.159 121.223 0.213 0.000 2.365 222 L HA 0.523 4.863 4.340 0.000 0.000 0.273 222 L C -0.834 176.308 176.870 0.454 0.000 1.000 222 L CA -1.381 53.551 54.840 0.152 0.000 0.819 222 L CB 1.118 43.272 42.059 0.159 0.000 1.284 222 L HN 0.227 nan 8.230 nan 0.000 0.418 223 Y N 1.260 121.519 120.300 -0.067 0.000 2.562 223 Y HA 0.660 5.210 4.550 0.000 0.000 0.343 223 Y C -0.032 175.705 175.900 -0.271 0.000 1.025 223 Y CA -1.372 56.604 58.100 -0.206 0.000 1.082 223 Y CB 2.043 40.056 38.460 -0.745 0.000 1.264 223 Y HN 0.545 nan 8.280 nan 0.000 0.478 224 R N 0.000 120.338 120.500 -0.270 0.000 2.786 224 R HA 0.000 4.340 4.340 0.000 0.000 0.208 224 R CA 0.000 55.838 56.100 -0.436 0.000 0.921 224 R CB 0.000 29.600 30.300 -1.167 0.000 0.687 224 R HN 0.000 nan 8.270 nan 0.000 0.535