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 2a92_1_B DATA FIRST_RESID 18 DATA SEQUENCE TPKPKIVLVG SGMIGGXVMA TLIVQKNLGD XVVMFDVVKN MPQGKALDTS DATA SEQUENCE HSNVMYSNCK VTGSXNSYDD LKGADVVIVT AGFTKSXKEW NRDDLLPLNN DATA SEQUENCE KIMIEIGGHI KNLCNAFIIV VTNPVDVMVQ LLFEHSGVPK NKIIGLGGVL DATA SEQUENCE DTSRLKYYIS QKLNVCPRDV NALIVGAHGN KMVLLKRYIT VPQEFINNKX DATA SEQUENCE KITDEEXVEG IFDRTVNTAL EIVNLLASPY VAPAAAIIEM AESYLKDIKK DATA SEQUENCE VLVCSTLLEG QYGHSNXIFG GTPLVIGGTG VEXQVIELQL NAEEKTKFDE DATA SEQUENCE AVAETKRMKA LI 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 18 T HA 0.000 nan 4.350 nan 0.000 0.228 18 T C 0.000 174.697 174.700 -0.005 0.000 1.109 18 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 18 T CB 0.000 68.853 68.868 -0.024 0.000 0.612 19 P HA 0.341 nan 4.420 nan 0.000 0.216 19 P C -0.022 177.282 177.300 0.006 0.000 1.151 19 P CA 0.508 63.608 63.100 0.000 0.000 0.863 19 P CB 0.265 31.966 31.700 0.003 0.000 0.790 20 K N 0.637 121.044 120.400 0.012 0.000 2.473 20 K HA 0.395 4.724 4.320 0.015 0.000 0.246 20 K C -2.629 173.986 176.600 0.026 0.000 1.011 20 K CA -2.497 53.801 56.287 0.019 0.000 0.984 20 K CB 0.236 32.748 32.500 0.020 0.000 1.250 20 K HN -0.078 nan 8.250 nan 0.000 0.454 21 P HA 0.007 nan 4.420 nan 0.000 0.269 21 P C -1.222 176.109 177.300 0.051 0.000 1.217 21 P CA -0.245 62.884 63.100 0.047 0.000 0.783 21 P CB 0.517 32.250 31.700 0.055 0.000 0.898 22 K N 2.411 122.847 120.400 0.060 0.000 2.323 22 K HA 0.495 4.824 4.320 0.015 0.000 0.259 22 K C -1.134 175.503 176.600 0.063 0.000 0.947 22 K CA -0.509 55.810 56.287 0.053 0.000 0.819 22 K CB 0.501 33.027 32.500 0.044 0.000 1.109 22 K HN 0.354 nan 8.250 nan 0.000 0.429 23 I N 4.532 125.135 120.570 0.055 0.000 2.362 23 I HA 0.254 4.434 4.170 0.015 0.000 0.289 23 I C -0.743 175.399 176.117 0.041 0.000 0.994 23 I CA -1.192 60.142 61.300 0.057 0.000 1.158 23 I CB 1.979 40.016 38.000 0.061 0.000 1.315 23 I HN 0.246 nan 8.210 nan 0.000 0.451 24 V N 7.359 127.293 119.914 0.034 0.000 2.370 24 V HA 0.355 4.484 4.120 0.015 0.000 0.283 24 V C 0.084 176.193 176.094 0.025 0.000 1.023 24 V CA -0.576 61.737 62.300 0.023 0.000 0.857 24 V CB 1.522 33.344 31.823 -0.001 0.000 0.985 24 V HN 0.477 nan 8.190 nan 0.000 0.443 25 L N 5.678 126.925 121.223 0.041 0.000 2.282 25 L HA 0.404 4.753 4.340 0.015 0.000 0.287 25 L C -0.227 176.696 176.870 0.089 0.000 1.075 25 L CA -0.517 54.350 54.840 0.046 0.000 0.839 25 L CB 1.165 43.245 42.059 0.035 0.000 1.219 25 L HN 0.380 nan 8.230 nan 0.000 0.434 26 V N 3.272 123.233 119.914 0.079 0.000 2.338 26 V HA 0.580 4.709 4.120 0.015 0.000 0.255 26 V C 0.771 176.954 176.094 0.148 0.000 1.082 26 V CA -0.196 62.197 62.300 0.154 0.000 0.951 26 V CB 0.135 32.000 31.823 0.070 0.000 1.102 26 V HN 1.007 nan 8.190 nan 0.000 0.489 27 G N 3.527 112.419 108.800 0.154 0.000 3.400 27 G HA2 -0.054 3.915 3.960 0.015 0.000 0.679 27 G HA3 -0.054 3.915 3.960 0.015 0.000 0.679 27 G C -0.242 174.655 174.900 -0.005 0.000 1.239 27 G CA -0.408 44.713 45.100 0.035 0.000 1.049 27 G HN 0.564 nan 8.290 nan 0.000 0.539 28 S N 1.381 117.046 115.700 -0.058 0.000 2.525 28 S HA 0.565 5.044 4.470 0.015 0.000 0.242 28 S C 1.334 175.879 174.600 -0.093 0.000 1.164 28 S CA 0.240 58.398 58.200 -0.069 0.000 1.154 28 S CB 0.705 63.853 63.200 -0.087 0.000 0.875 28 S HN 1.314 nan 8.310 nan 0.000 0.482 29 G N 1.509 110.254 108.800 -0.092 0.000 2.783 29 G HA2 0.277 4.246 3.960 0.015 0.000 0.182 29 G HA3 0.277 4.246 3.960 0.015 0.000 0.182 29 G C 1.096 175.905 174.900 -0.151 0.000 1.516 29 G CA -0.238 44.790 45.100 -0.120 0.000 1.079 29 G HN 0.204 nan 8.290 nan 0.000 0.573 30 M N -0.342 119.130 119.600 -0.213 0.000 2.067 30 M HA 0.052 4.541 4.480 0.015 0.000 0.260 30 M C 2.629 178.805 176.300 -0.206 0.000 1.069 30 M CA 1.150 56.215 55.300 -0.392 0.000 1.117 30 M CB -1.311 30.880 32.600 -0.682 0.000 1.334 30 M HN 0.384 nan 8.290 nan 0.000 0.407 31 I N -0.382 120.154 120.570 -0.056 0.000 2.252 31 I HA -0.183 3.996 4.170 0.015 0.000 0.245 31 I C 2.542 178.664 176.117 0.008 0.000 1.102 31 I CA 1.290 62.612 61.300 0.035 0.000 1.385 31 I CB -1.011 37.016 38.000 0.046 0.000 1.064 31 I HN 0.339 nan 8.210 nan 0.000 0.414 32 G N 0.715 109.503 108.800 -0.021 0.000 2.440 32 G HA2 -0.118 3.852 3.960 0.015 0.000 0.218 32 G HA3 -0.118 3.852 3.960 0.015 0.000 0.218 32 G C 1.085 175.972 174.900 -0.022 0.000 1.154 32 G CA 0.699 45.788 45.100 -0.018 0.000 0.767 32 G HN 0.490 nan 8.290 nan 0.000 0.552 36 M N 0.934 120.551 119.600 0.029 0.000 2.080 36 M HA -0.169 4.320 4.480 0.015 0.000 0.260 36 M C 2.320 178.632 176.300 0.020 0.000 1.068 36 M CA 2.650 57.965 55.300 0.025 0.000 1.109 36 M CB -0.431 32.183 32.600 0.024 0.000 1.342 36 M HN 0.523 nan 8.290 nan 0.000 0.405 37 A N -0.098 122.729 122.820 0.011 0.000 1.902 37 A HA -0.156 4.173 4.320 0.015 0.000 0.217 37 A C 2.169 179.757 177.584 0.007 0.000 1.181 37 A CA 2.264 54.304 52.037 0.006 0.000 0.623 37 A CB -1.192 17.803 19.000 -0.008 0.000 0.818 37 A HN 0.483 nan 8.150 nan 0.000 0.443 38 T N 0.670 115.229 114.554 0.008 0.000 2.665 38 T HA -0.157 4.203 4.350 0.015 0.000 0.268 38 T C 1.799 176.510 174.700 0.018 0.000 1.035 38 T CA 1.660 63.767 62.100 0.012 0.000 1.151 38 T CB -0.436 68.442 68.868 0.017 0.000 0.862 38 T HN 0.386 nan 8.240 nan 0.000 0.438 39 L N -0.049 121.187 121.223 0.022 0.000 2.093 39 L HA -0.007 4.342 4.340 0.015 0.000 0.208 39 L C 2.467 179.353 176.870 0.026 0.000 1.085 39 L CA 1.030 55.884 54.840 0.024 0.000 0.755 39 L CB -0.572 41.502 42.059 0.024 0.000 0.904 39 L HN 0.265 nan 8.230 nan 0.000 0.435 40 I N -0.829 119.757 120.570 0.026 0.000 2.226 40 I HA -0.265 3.914 4.170 0.015 0.000 0.245 40 I C 2.434 178.568 176.117 0.028 0.000 1.100 40 I CA 1.062 62.379 61.300 0.029 0.000 1.374 40 I CB -0.233 37.785 38.000 0.030 0.000 1.057 40 I HN -0.009 nan 8.210 nan 0.000 0.413 41 V N 0.200 120.128 119.914 0.024 0.000 2.343 41 V HA -0.270 3.859 4.120 0.015 0.000 0.247 41 V C 2.498 178.612 176.094 0.033 0.000 1.051 41 V CA 1.582 63.898 62.300 0.026 0.000 1.036 41 V CB -0.682 31.153 31.823 0.019 0.000 0.654 41 V HN 0.445 nan 8.190 nan 0.000 0.451 42 Q N 0.305 120.124 119.800 0.030 0.000 2.135 42 Q HA -0.198 4.152 4.340 0.015 0.000 0.204 42 Q C 2.075 178.095 176.000 0.034 0.000 0.981 42 Q CA 1.511 57.334 55.803 0.033 0.000 0.856 42 Q CB -0.269 28.486 28.738 0.028 0.000 0.902 42 Q HN 0.614 nan 8.270 nan 0.000 0.425 43 K N 0.387 120.805 120.400 0.030 0.000 2.404 43 K HA 0.025 4.354 4.320 0.015 0.000 0.194 43 K C 0.224 176.840 176.600 0.026 0.000 1.023 43 K CA -0.084 56.219 56.287 0.026 0.000 1.094 43 K CB 0.200 32.715 32.500 0.024 0.000 0.841 43 K HN 0.056 nan 8.250 nan 0.000 0.523 44 N N 1.212 119.931 118.700 0.031 0.000 2.727 44 N HA -0.201 4.548 4.740 0.015 0.000 0.249 44 N C 0.146 175.672 175.510 0.026 0.000 1.048 44 N CA 0.327 53.396 53.050 0.031 0.000 0.714 44 N CB -1.271 37.234 38.487 0.031 0.000 0.959 44 N HN 0.258 nan 8.380 nan 0.000 0.544 45 L N -2.007 119.234 121.223 0.029 0.000 2.179 45 L HA 0.243 4.592 4.340 0.015 0.000 0.208 45 L C 1.526 178.417 176.870 0.035 0.000 1.096 45 L CA 0.995 55.854 54.840 0.031 0.000 0.779 45 L CB -0.184 41.898 42.059 0.039 0.000 0.922 45 L HN 0.481 nan 8.230 nan 0.000 0.443 46 G N -1.711 107.110 108.800 0.035 0.000 2.328 46 G HA2 0.134 4.103 3.960 0.015 0.000 0.295 46 G HA3 0.134 4.103 3.960 0.015 0.000 0.295 46 G C -1.749 173.170 174.900 0.032 0.000 1.413 46 G CA -0.800 44.322 45.100 0.036 0.000 0.817 46 G HN -0.221 nan 8.290 nan 0.000 0.546 50 V N 5.353 125.281 119.914 0.024 0.000 2.357 50 V HA 0.489 4.619 4.120 0.015 0.000 0.284 50 V C 0.132 176.251 176.094 0.041 0.000 1.018 50 V CA -0.361 61.957 62.300 0.030 0.000 0.841 50 V CB 1.648 33.493 31.823 0.037 0.000 0.991 50 V HN 0.853 nan 8.190 nan 0.000 0.437 51 M N 6.281 125.895 119.600 0.025 0.000 2.151 51 M HA 0.410 4.899 4.480 0.015 0.000 0.349 51 M C -0.782 175.537 176.300 0.032 0.000 1.284 51 M CA -0.037 55.273 55.300 0.017 0.000 1.173 51 M CB 0.512 33.098 32.600 -0.024 0.000 1.469 51 M HN 0.635 nan 8.290 nan 0.000 0.439 52 F N 3.500 123.392 119.950 -0.097 0.000 2.422 52 F HA 0.576 5.112 4.527 0.015 0.000 0.333 52 F C -0.473 175.235 175.800 -0.153 0.000 1.095 52 F CA -0.111 57.801 58.000 -0.146 0.000 1.038 52 F CB 0.841 39.731 39.000 -0.182 0.000 1.156 52 F HN 0.492 nan 8.300 nan 0.000 0.483 53 D N 3.317 123.099 120.400 -1.030 0.000 2.609 53 D HA 0.172 4.821 4.640 0.015 0.000 0.239 53 D C 0.423 176.127 176.300 -0.993 0.000 1.229 53 D CA -0.301 53.229 54.000 -0.784 0.000 0.808 53 D CB 2.434 43.010 40.800 -0.374 0.000 1.448 53 D HN 0.469 nan 8.370 nan 0.000 0.433 54 V N -0.295 119.264 119.914 -0.591 0.000 2.809 54 V HA 0.094 4.223 4.120 0.015 0.000 0.256 54 V C 0.975 176.897 176.094 -0.287 0.000 1.080 54 V CA 0.447 62.510 62.300 -0.396 0.000 1.102 54 V CB -0.414 31.293 31.823 -0.193 0.000 0.705 54 V HN 0.285 nan 8.190 nan 0.000 0.475 55 V N 2.888 122.644 119.914 -0.264 0.000 2.479 55 V HA 0.134 4.263 4.120 0.015 0.000 0.281 55 V C 0.805 176.781 176.094 -0.197 0.000 1.031 55 V CA -0.249 61.935 62.300 -0.192 0.000 1.038 55 V CB 0.260 31.987 31.823 -0.161 0.000 0.981 55 V HN 0.493 nan 8.190 nan 0.000 0.478 56 K N 4.988 125.297 120.400 -0.150 0.000 2.295 56 K HA 0.222 4.551 4.320 0.015 0.000 0.270 56 K C 0.810 177.342 176.600 -0.113 0.000 1.011 56 K CA -0.200 56.007 56.287 -0.133 0.000 0.953 56 K CB 0.296 32.737 32.500 -0.098 0.000 0.956 56 K HN 0.775 nan 8.250 nan 0.000 0.477 57 N N 0.181 118.817 118.700 -0.107 0.000 2.631 57 N HA -0.293 4.457 4.740 0.015 0.000 0.218 57 N C 1.155 176.612 175.510 -0.088 0.000 0.972 57 N CA 1.949 54.948 53.050 -0.085 0.000 1.918 57 N CB -0.874 37.575 38.487 -0.065 0.000 0.895 57 N HN 0.650 nan 8.380 nan 0.000 0.540 58 M N 1.829 121.369 119.600 -0.101 0.000 2.065 58 M HA -0.062 4.427 4.480 0.015 0.000 0.259 58 M C -1.025 175.213 176.300 -0.104 0.000 1.069 58 M CA 2.522 57.762 55.300 -0.099 0.000 1.110 58 M CB -1.693 30.843 32.600 -0.107 0.000 1.328 58 M HN 0.100 nan 8.290 nan 0.000 0.405 59 P HA -0.128 nan 4.420 nan 0.000 0.218 59 P C 1.054 178.298 177.300 -0.092 0.000 1.149 59 P CA 1.433 64.464 63.100 -0.115 0.000 0.817 59 P CB -0.279 31.331 31.700 -0.151 0.000 0.785 60 Q N 0.200 119.946 119.800 -0.090 0.000 2.084 60 Q HA -0.054 4.295 4.340 0.015 0.000 0.202 60 Q C 2.576 178.536 176.000 -0.066 0.000 0.978 60 Q CA 2.104 57.864 55.803 -0.071 0.000 0.844 60 Q CB -1.564 27.136 28.738 -0.064 0.000 0.898 60 Q HN 0.291 nan 8.270 nan 0.000 0.426 61 G N 0.763 109.524 108.800 -0.065 0.000 2.421 61 G HA2 -0.266 3.704 3.960 0.015 0.000 0.216 61 G HA3 -0.266 3.704 3.960 0.015 0.000 0.216 61 G C 1.226 176.086 174.900 -0.066 0.000 1.171 61 G CA 0.714 45.779 45.100 -0.057 0.000 0.775 61 G HN 0.232 nan 8.290 nan 0.000 0.543 62 K N 0.531 120.888 120.400 -0.072 0.000 2.097 62 K HA 0.052 4.381 4.320 0.015 0.000 0.206 62 K C 2.902 179.452 176.600 -0.084 0.000 1.049 62 K CA 0.941 57.184 56.287 -0.073 0.000 0.933 62 K CB -0.164 32.292 32.500 -0.073 0.000 0.717 62 K HN 0.281 nan 8.250 nan 0.000 0.442 63 A N 1.288 124.057 122.820 -0.085 0.000 1.929 63 A HA -0.123 4.207 4.320 0.015 0.000 0.216 63 A C 2.049 179.549 177.584 -0.141 0.000 1.176 63 A CA 0.882 52.865 52.037 -0.091 0.000 0.628 63 A CB -0.406 18.553 19.000 -0.069 0.000 0.816 63 A HN 0.182 nan 8.150 nan 0.000 0.444 64 L N 0.584 121.717 121.223 -0.149 0.000 1.994 64 L HA -0.181 4.168 4.340 0.015 0.000 0.208 64 L C 2.051 178.637 176.870 -0.472 0.000 1.071 64 L CA 2.799 57.495 54.840 -0.240 0.000 0.745 64 L CB -0.836 41.157 42.059 -0.110 0.000 0.892 64 L HN 0.498 nan 8.230 nan 0.000 0.431 65 D N -1.437 118.815 120.400 -0.246 0.000 2.106 65 D HA -0.215 4.434 4.640 0.015 0.000 0.191 65 D C 1.897 178.072 176.300 -0.209 0.000 0.997 65 D CA 2.094 55.990 54.000 -0.174 0.000 0.834 65 D CB -0.176 40.593 40.800 -0.051 0.000 0.956 65 D HN 0.419 nan 8.370 nan 0.000 0.448 66 T N -0.742 113.716 114.554 -0.161 0.000 2.788 66 T HA -0.165 4.194 4.350 0.015 0.000 0.268 66 T C 2.069 176.697 174.700 -0.120 0.000 1.044 66 T CA 1.930 63.969 62.100 -0.102 0.000 1.139 66 T CB -0.599 68.228 68.868 -0.068 0.000 0.867 66 T HN 0.344 nan 8.240 nan 0.000 0.454 67 S N 1.751 117.330 115.700 -0.203 0.000 2.383 67 S HA -0.252 4.227 4.470 0.015 0.000 0.229 67 S C 1.710 176.262 174.600 -0.080 0.000 1.030 67 S CA 1.536 59.647 58.200 -0.148 0.000 1.002 67 S CB -0.918 62.187 63.200 -0.159 0.000 0.829 67 S HN 0.747 nan 8.310 nan 0.000 0.467 68 H N 1.974 121.040 119.070 -0.007 0.000 2.422 68 H HA -0.032 4.532 4.556 0.015 0.000 0.298 68 H C 2.691 178.013 175.328 -0.010 0.000 1.098 68 H CA 1.248 57.290 56.048 -0.011 0.000 1.315 68 H CB -0.278 29.476 29.762 -0.013 0.000 1.382 68 H HN 0.717 nan 8.280 nan 0.000 0.523 69 S N 0.715 116.463 115.700 0.079 0.000 2.469 69 S HA -0.182 4.297 4.470 0.015 0.000 0.238 69 S C 1.823 176.445 174.600 0.037 0.000 0.998 69 S CA 0.880 59.109 58.200 0.048 0.000 0.957 69 S CB -0.191 63.026 63.200 0.029 0.000 0.764 69 S HN 0.420 nan 8.310 nan 0.000 0.514 70 N N 1.686 120.407 118.700 0.036 0.000 2.132 70 N HA -0.111 4.638 4.740 0.015 0.000 0.191 70 N C 1.711 177.234 175.510 0.022 0.000 1.015 70 N CA 1.661 54.733 53.050 0.036 0.000 0.864 70 N CB -0.634 37.874 38.487 0.036 0.000 1.006 70 N HN 0.380 nan 8.380 nan 0.000 0.430 71 V N 1.616 121.533 119.914 0.004 0.000 2.233 71 V HA -0.210 3.919 4.120 0.015 0.000 0.247 71 V C 1.694 177.752 176.094 -0.060 0.000 1.050 71 V CA 1.437 63.708 62.300 -0.050 0.000 1.010 71 V CB -0.432 31.367 31.823 -0.040 0.000 0.637 71 V HN 0.234 nan 8.190 nan 0.000 0.444 72 M N -0.649 118.942 119.600 -0.016 0.000 2.834 72 M HA 0.016 4.505 4.480 0.015 0.000 0.208 72 M C 0.342 176.657 176.300 0.024 0.000 1.062 72 M CA 1.270 56.568 55.300 -0.004 0.000 1.049 72 M CB -1.077 31.530 32.600 0.011 0.000 1.768 72 M HN 0.427 nan 8.290 nan 0.000 0.506 73 Y N -1.654 118.654 120.300 0.013 0.000 3.148 73 Y HA 0.274 4.833 4.550 0.015 0.000 0.225 73 Y C -0.105 175.802 175.900 0.011 0.000 0.885 73 Y CA -0.635 57.472 58.100 0.012 0.000 1.140 73 Y CB 0.418 38.883 38.460 0.010 0.000 1.250 73 Y HN 0.003 nan 8.280 nan 0.000 0.671 74 S N 0.838 116.656 115.700 0.196 0.000 2.739 74 S HA 0.398 4.877 4.470 0.015 0.000 0.306 74 S C -0.618 174.047 174.600 0.109 0.000 1.115 74 S CA -0.682 57.595 58.200 0.128 0.000 0.985 74 S CB 1.379 64.627 63.200 0.080 0.000 1.133 74 S HN 0.413 nan 8.310 nan 0.000 0.541 75 N N 0.958 119.704 118.700 0.077 0.000 2.726 75 N HA 0.307 5.056 4.740 0.015 0.000 0.253 75 N C -1.843 173.692 175.510 0.041 0.000 1.530 75 N CA -0.204 52.881 53.050 0.059 0.000 0.772 75 N CB 0.093 38.618 38.487 0.063 0.000 1.220 75 N HN 0.455 nan 8.380 nan 0.000 0.508 76 C N 1.854 121.175 119.300 0.035 0.000 2.303 76 C HA 0.460 4.929 4.460 0.015 0.000 0.326 76 C C 0.521 175.522 174.990 0.018 0.000 1.285 76 C CA -1.052 57.982 59.018 0.026 0.000 1.675 76 C CB 0.373 28.128 27.740 0.025 0.000 2.289 76 C HN 0.352 nan 8.230 nan 0.000 0.512 77 K N 1.876 122.285 120.400 0.016 0.000 2.350 77 K HA 0.434 4.764 4.320 0.015 0.000 0.279 77 K C -0.753 175.848 176.600 0.001 0.000 1.027 77 K CA 0.017 56.309 56.287 0.008 0.000 0.969 77 K CB 0.705 33.211 32.500 0.010 0.000 0.954 77 K HN 0.482 nan 8.250 nan 0.000 0.474 78 V N 2.921 122.827 119.914 -0.013 0.000 2.409 78 V HA 0.213 4.342 4.120 0.015 0.000 0.290 78 V C -0.086 175.990 176.094 -0.030 0.000 1.017 78 V CA -0.842 61.444 62.300 -0.022 0.000 0.841 78 V CB 1.397 33.196 31.823 -0.040 0.000 1.003 78 V HN 0.971 nan 8.190 nan 0.000 0.426 79 T N 1.297 115.839 114.554 -0.019 0.000 2.924 79 T HA 0.845 5.204 4.350 0.015 0.000 0.291 79 T C 0.072 174.759 174.700 -0.022 0.000 1.045 79 T CA -0.491 61.597 62.100 -0.021 0.000 1.015 79 T CB 2.132 70.995 68.868 -0.008 0.000 1.103 79 T HN 0.842 nan 8.240 nan 0.000 0.496 80 G N -0.019 108.760 108.800 -0.034 0.000 2.400 80 G HA2 0.607 4.576 3.960 0.015 0.000 0.333 80 G HA3 0.607 4.576 3.960 0.015 0.000 0.333 80 G C -0.791 174.083 174.900 -0.044 0.000 1.143 80 G CA -0.585 44.486 45.100 -0.048 0.000 0.914 80 G HN 0.939 nan 8.290 nan 0.000 0.480 84 S N -0.383 115.388 115.700 0.118 0.000 2.454 84 S HA 0.345 4.824 4.470 0.015 0.000 0.306 84 S C 0.320 174.978 174.600 0.097 0.000 1.100 84 S CA -0.452 57.828 58.200 0.133 0.000 1.087 84 S CB 0.637 63.872 63.200 0.058 0.000 1.019 84 S HN 0.253 nan 8.310 nan 0.000 0.480 85 Y N 2.558 122.814 120.300 -0.072 0.000 2.574 85 Y HA -0.068 4.491 4.550 0.015 0.000 0.294 85 Y C 1.706 177.454 175.900 -0.253 0.000 1.142 85 Y CA 0.623 58.461 58.100 -0.436 0.000 1.314 85 Y CB -0.001 37.968 38.460 -0.819 0.000 0.991 85 Y HN 0.628 nan 8.280 nan 0.000 0.555 86 D N 0.165 120.570 120.400 0.008 0.000 2.190 86 D HA -0.204 4.445 4.640 0.015 0.000 0.200 86 D C 1.506 177.808 176.300 0.004 0.000 0.992 86 D CA 1.419 55.427 54.000 0.014 0.000 0.854 86 D CB -0.269 40.545 40.800 0.024 0.000 0.936 86 D HN 0.384 nan 8.370 nan 0.000 0.462 87 D N -0.205 120.191 120.400 -0.008 0.000 2.309 87 D HA -0.085 4.564 4.640 0.015 0.000 0.212 87 D C 2.069 178.358 176.300 -0.018 0.000 0.968 87 D CA 0.199 54.196 54.000 -0.005 0.000 0.882 87 D CB 0.069 40.878 40.800 0.015 0.000 0.918 87 D HN 0.308 nan 8.370 nan 0.000 0.503 88 L N 0.549 121.749 121.223 -0.039 0.000 2.191 88 L HA -0.098 4.251 4.340 0.015 0.000 0.212 88 L C 1.506 178.378 176.870 0.005 0.000 1.103 88 L CA 0.686 55.513 54.840 -0.022 0.000 0.769 88 L CB -0.286 41.761 42.059 -0.020 0.000 0.908 88 L HN -0.132 nan 8.230 nan 0.000 0.438 89 K N 0.596 121.003 120.400 0.011 0.000 2.484 89 K HA 0.059 4.389 4.320 0.015 0.000 0.280 89 K C 1.018 177.631 176.600 0.022 0.000 1.013 89 K CA 0.860 57.158 56.287 0.019 0.000 1.029 89 K CB 0.284 32.796 32.500 0.020 0.000 0.902 89 K HN 0.263 nan 8.250 nan 0.000 0.481 90 G N 2.085 110.902 108.800 0.028 0.000 2.179 90 G HA2 -0.309 3.660 3.960 0.015 0.000 0.260 90 G HA3 -0.309 3.660 3.960 0.015 0.000 0.260 90 G C 0.143 175.068 174.900 0.042 0.000 0.977 90 G CA 0.179 45.300 45.100 0.034 0.000 0.641 90 G HN 0.929 nan 8.290 nan 0.000 0.533 91 A N 0.296 123.139 122.820 0.039 0.000 2.520 91 A HA 0.500 4.829 4.320 0.015 0.000 0.245 91 A C 1.199 178.828 177.584 0.075 0.000 1.072 91 A CA 0.948 53.014 52.037 0.048 0.000 0.761 91 A CB 0.251 19.271 19.000 0.032 0.000 1.004 91 A HN 0.302 nan 8.150 nan 0.000 0.499 92 D N 0.970 121.430 120.400 0.100 0.000 2.216 92 D HA 0.078 4.727 4.640 0.015 0.000 0.208 92 D C 0.034 176.445 176.300 0.185 0.000 0.960 92 D CA 1.345 55.443 54.000 0.163 0.000 0.861 92 D CB 0.324 41.230 40.800 0.176 0.000 0.985 92 D HN 0.295 nan 8.370 nan 0.000 0.493 93 V N 1.344 121.340 119.914 0.136 0.000 2.709 93 V HA 0.319 4.448 4.120 0.015 0.000 0.308 93 V C -0.353 175.770 176.094 0.049 0.000 1.062 93 V CA -0.776 61.589 62.300 0.108 0.000 0.901 93 V CB 2.915 34.833 31.823 0.160 0.000 1.003 93 V HN -0.237 nan 8.190 nan 0.000 0.425 94 V N 5.709 125.623 119.914 0.000 0.000 2.444 94 V HA 0.551 4.680 4.120 0.015 0.000 0.294 94 V C -0.503 175.568 176.094 -0.038 0.000 1.022 94 V CA -0.367 61.923 62.300 -0.017 0.000 0.850 94 V CB 1.762 33.566 31.823 -0.031 0.000 0.992 94 V HN 0.706 nan 8.190 nan 0.000 0.426 95 I N 5.058 125.621 120.570 -0.013 0.000 2.355 95 I HA 0.419 4.598 4.170 0.015 0.000 0.288 95 I C -0.412 175.701 176.117 -0.006 0.000 0.999 95 I CA -0.733 60.556 61.300 -0.017 0.000 1.163 95 I CB 1.951 39.953 38.000 0.003 0.000 1.316 95 I HN 0.276 nan 8.210 nan 0.000 0.454 96 V N 5.333 125.236 119.914 -0.018 0.000 2.304 96 V HA 0.160 4.289 4.120 0.015 0.000 0.269 96 V C 1.036 177.132 176.094 0.002 0.000 1.036 96 V CA -0.168 62.133 62.300 0.002 0.000 0.840 96 V CB 0.767 32.586 31.823 -0.006 0.000 1.036 96 V HN 0.934 nan 8.190 nan 0.000 0.466 97 T N 0.963 115.526 114.554 0.015 0.000 3.054 97 T HA 0.337 4.696 4.350 0.015 0.000 0.255 97 T C 0.861 175.569 174.700 0.013 0.000 1.035 97 T CA 0.439 62.545 62.100 0.010 0.000 0.941 97 T CB 0.374 69.245 68.868 0.004 0.000 1.026 97 T HN 0.699 nan 8.240 nan 0.000 0.533 98 A N 0.684 123.522 122.820 0.030 0.000 2.565 98 A HA 0.602 4.931 4.320 0.015 0.000 0.237 98 A C 0.945 178.535 177.584 0.011 0.000 1.053 98 A CA 0.487 52.538 52.037 0.024 0.000 0.755 98 A CB -0.772 18.278 19.000 0.084 0.000 0.980 98 A HN 1.369 nan 8.150 nan 0.000 0.506 99 G N 0.448 109.223 108.800 -0.041 0.000 2.336 99 G HA2 0.422 4.391 3.960 0.015 0.000 0.300 99 G HA3 0.422 4.391 3.960 0.015 0.000 0.300 99 G C -0.935 173.920 174.900 -0.074 0.000 1.375 99 G CA -1.056 44.035 45.100 -0.015 0.000 0.885 99 G HN 0.558 nan 8.290 nan 0.000 0.599 100 F N 0.006 119.986 119.950 0.049 0.000 2.389 100 F HA 0.575 5.111 4.527 0.015 0.000 0.337 100 F C 1.763 177.615 175.800 0.086 0.000 1.112 100 F CA 0.647 58.682 58.000 0.059 0.000 1.192 100 F CB 2.258 41.295 39.000 0.061 0.000 1.185 100 F HN 0.473 nan 8.300 nan 0.000 0.552 101 T N 0.930 115.652 114.554 0.280 0.000 2.990 101 T HA 0.204 4.563 4.350 0.015 0.000 0.249 101 T C 0.468 175.351 174.700 0.305 0.000 1.039 101 T CA 0.480 62.711 62.100 0.218 0.000 1.036 101 T CB -0.075 68.849 68.868 0.093 0.000 0.994 101 T HN 0.331 nan 8.240 nan 0.000 0.489 102 K N 0.820 121.423 120.400 0.337 0.000 2.056 102 K HA 0.443 4.772 4.320 0.015 0.000 0.252 102 K C 0.178 176.929 176.600 0.251 0.000 0.900 102 K CA -0.426 56.079 56.287 0.363 0.000 0.763 102 K CB 0.168 32.816 32.500 0.247 0.000 1.558 102 K HN 0.215 nan 8.250 nan 0.000 0.448 106 E N 1.005 121.270 120.200 0.109 0.000 2.463 106 E HA 0.028 4.388 4.350 0.015 0.000 0.193 106 E C -0.527 176.136 176.600 0.105 0.000 1.041 106 E CA -0.410 56.038 56.400 0.080 0.000 0.879 106 E CB 0.258 29.986 29.700 0.047 0.000 0.997 106 E HN 0.217 nan 8.360 nan 0.000 0.478 107 W N 2.594 123.893 121.300 -0.002 0.000 2.343 107 W HA -0.012 4.657 4.660 0.016 0.000 0.337 107 W C -0.438 176.078 176.519 -0.005 0.000 1.320 107 W CA 0.590 57.934 57.345 -0.001 0.000 1.290 107 W CB 0.375 29.837 29.460 0.003 0.000 1.206 107 W HN -0.038 nan 8.180 nan 0.000 0.565 108 N N 5.445 123.563 118.700 -0.969 0.000 2.549 108 N HA 0.185 4.934 4.740 0.015 0.000 0.290 108 N C 0.730 175.536 175.510 -1.174 0.000 1.122 108 N CA -0.487 52.047 53.050 -0.860 0.000 0.885 108 N CB 0.954 39.203 38.487 -0.398 0.000 1.455 108 N HN 0.529 nan 8.380 nan 0.000 0.521 109 R N 1.168 120.991 120.500 -1.128 0.000 2.105 109 R HA -0.104 4.246 4.340 0.015 0.000 0.239 109 R C 0.241 176.312 176.300 -0.383 0.000 1.135 109 R CA 1.527 57.194 56.100 -0.721 0.000 0.967 109 R CB 0.130 30.320 30.300 -0.182 0.000 0.861 109 R HN 0.542 nan 8.270 nan 0.000 0.442 110 D N 0.590 120.810 120.400 -0.300 0.000 2.221 110 D HA -0.143 4.506 4.640 0.015 0.000 0.204 110 D C 1.200 177.384 176.300 -0.194 0.000 0.982 110 D CA 1.044 54.929 54.000 -0.192 0.000 0.857 110 D CB -0.299 40.412 40.800 -0.148 0.000 0.934 110 D HN 0.173 nan 8.370 nan 0.000 0.475 111 D N -0.041 120.197 120.400 -0.269 0.000 2.221 111 D HA -0.105 4.544 4.640 0.015 0.000 0.204 111 D C 1.979 178.174 176.300 -0.175 0.000 0.982 111 D CA 0.436 54.304 54.000 -0.219 0.000 0.857 111 D CB -0.072 40.581 40.800 -0.246 0.000 0.934 111 D HN 0.274 nan 8.370 nan 0.000 0.475 112 L N -0.061 121.070 121.223 -0.154 0.000 2.418 112 L HA -0.061 4.288 4.340 0.015 0.000 0.218 112 L C 2.023 178.874 176.870 -0.031 0.000 1.125 112 L CA 0.127 54.932 54.840 -0.058 0.000 0.835 112 L CB -0.148 41.940 42.059 0.049 0.000 0.953 112 L HN -0.026 nan 8.230 nan 0.000 0.454 113 L N 0.718 121.910 121.223 -0.051 0.000 1.956 113 L HA -0.153 4.196 4.340 0.015 0.000 0.216 113 L C -0.043 176.813 176.870 -0.023 0.000 1.073 113 L CA 2.407 57.230 54.840 -0.029 0.000 0.762 113 L CB -2.195 39.840 42.059 -0.041 0.000 0.889 113 L HN 0.218 nan 8.230 nan 0.000 0.433 114 P HA -0.123 nan 4.420 nan 0.000 0.221 114 P C 2.145 179.421 177.300 -0.040 0.000 1.150 114 P CA 1.308 64.383 63.100 -0.042 0.000 0.800 114 P CB 0.078 31.742 31.700 -0.059 0.000 0.787 115 L N -0.488 120.691 121.223 -0.072 0.000 2.056 115 L HA -0.092 4.258 4.340 0.015 0.000 0.207 115 L C 2.249 179.196 176.870 0.128 0.000 1.078 115 L CA 1.376 56.170 54.840 -0.076 0.000 0.749 115 L CB -1.011 40.818 42.059 -0.383 0.000 0.901 115 L HN -0.048 nan 8.230 nan 0.000 0.433 116 N N -0.112 118.664 118.700 0.128 0.000 2.409 116 N HA -0.130 4.619 4.740 0.015 0.000 0.179 116 N C 1.609 177.165 175.510 0.077 0.000 1.032 116 N CA 0.687 53.828 53.050 0.150 0.000 0.898 116 N CB -0.432 38.137 38.487 0.136 0.000 0.971 116 N HN 0.269 nan 8.380 nan 0.000 0.441 117 N N 1.772 120.495 118.700 0.039 0.000 2.069 117 N HA -0.168 4.581 4.740 0.015 0.000 0.191 117 N C 1.499 176.993 175.510 -0.026 0.000 1.031 117 N CA 1.310 54.365 53.050 0.009 0.000 0.852 117 N CB -0.037 38.453 38.487 0.004 0.000 1.018 117 N HN 0.161 nan 8.380 nan 0.000 0.423 118 K N -0.045 120.353 120.400 -0.003 0.000 2.103 118 K HA -0.086 4.243 4.320 0.015 0.000 0.207 118 K C 1.993 178.593 176.600 -0.001 0.000 1.048 118 K CA 1.269 57.547 56.287 -0.014 0.000 0.930 118 K CB -0.181 32.336 32.500 0.028 0.000 0.716 118 K HN 0.281 nan 8.250 nan 0.000 0.444 119 I N 0.755 121.360 120.570 0.059 0.000 2.252 119 I HA -0.291 3.889 4.170 0.015 0.000 0.245 119 I C 2.328 178.460 176.117 0.025 0.000 1.102 119 I CA 0.830 62.174 61.300 0.074 0.000 1.385 119 I CB -0.159 37.906 38.000 0.108 0.000 1.064 119 I HN 0.204 nan 8.210 nan 0.000 0.414 120 M N 0.060 119.657 119.600 -0.004 0.000 2.175 120 M HA -0.147 4.342 4.480 0.015 0.000 0.264 120 M C 2.448 178.677 176.300 -0.117 0.000 1.063 120 M CA 1.822 57.106 55.300 -0.026 0.000 1.119 120 M CB -0.944 31.658 32.600 0.004 0.000 1.377 120 M HN 0.222 nan 8.290 nan 0.000 0.415 121 I N 0.001 120.414 120.570 -0.262 0.000 2.163 121 I HA -0.312 3.867 4.170 0.015 0.000 0.243 121 I C 2.566 178.525 176.117 -0.263 0.000 1.085 121 I CA 1.500 62.520 61.300 -0.468 0.000 1.347 121 I CB -0.477 37.203 38.000 -0.533 0.000 1.044 121 I HN 0.400 nan 8.210 nan 0.000 0.408 122 E N 1.485 121.586 120.200 -0.165 0.000 2.058 122 E HA -0.236 4.123 4.350 0.015 0.000 0.194 122 E C 2.311 178.787 176.600 -0.206 0.000 0.997 122 E CA 1.532 57.841 56.400 -0.151 0.000 0.801 122 E CB -0.051 29.643 29.700 -0.009 0.000 0.746 122 E HN 0.464 nan 8.360 nan 0.000 0.450 123 I N 0.573 121.081 120.570 -0.103 0.000 2.252 123 I HA -0.147 4.032 4.170 0.015 0.000 0.245 123 I C 2.564 178.611 176.117 -0.117 0.000 1.102 123 I CA 1.022 62.268 61.300 -0.089 0.000 1.385 123 I CB -0.527 37.497 38.000 0.039 0.000 1.064 123 I HN 0.243 nan 8.210 nan 0.000 0.414 124 G N 0.713 109.454 108.800 -0.098 0.000 2.446 124 G HA2 -0.207 3.762 3.960 0.015 0.000 0.217 124 G HA3 -0.207 3.762 3.960 0.015 0.000 0.217 124 G C 1.746 176.578 174.900 -0.114 0.000 1.168 124 G CA 0.869 45.934 45.100 -0.060 0.000 0.771 124 G HN 0.489 nan 8.290 nan 0.000 0.551 125 G N -0.062 108.611 108.800 -0.212 0.000 2.440 125 G HA2 -0.234 3.735 3.960 0.015 0.000 0.218 125 G HA3 -0.234 3.735 3.960 0.015 0.000 0.218 125 G C 1.642 176.337 174.900 -0.341 0.000 1.154 125 G CA 1.162 46.088 45.100 -0.290 0.000 0.767 125 G HN 0.521 nan 8.290 nan 0.000 0.552 126 H N 0.311 119.234 119.070 -0.246 0.000 2.389 126 H HA 0.062 4.627 4.556 0.015 0.000 0.299 126 H C 2.725 177.968 175.328 -0.141 0.000 1.081 126 H CA 0.950 56.852 56.048 -0.244 0.000 1.345 126 H CB -0.134 29.349 29.762 -0.465 0.000 1.393 126 H HN 0.338 nan 8.280 nan 0.000 0.520 127 I N 0.934 121.489 120.570 -0.025 0.000 2.179 127 I HA -0.270 3.909 4.170 0.015 0.000 0.242 127 I C 2.738 178.844 176.117 -0.018 0.000 1.088 127 I CA 1.199 62.489 61.300 -0.016 0.000 1.357 127 I CB -0.208 37.779 38.000 -0.021 0.000 1.051 127 I HN 0.125 nan 8.210 nan 0.000 0.409 128 K N 0.962 121.338 120.400 -0.039 0.000 2.044 128 K HA -0.238 4.091 4.320 0.015 0.000 0.210 128 K C 1.853 178.438 176.600 -0.026 0.000 1.049 128 K CA 1.966 58.231 56.287 -0.037 0.000 0.927 128 K CB -0.058 32.408 32.500 -0.057 0.000 0.713 128 K HN 0.312 nan 8.250 nan 0.000 0.443 129 N N 0.177 118.858 118.700 -0.032 0.000 2.300 129 N HA -0.063 4.686 4.740 0.015 0.000 0.179 129 N C 1.695 177.210 175.510 0.008 0.000 1.016 129 N CA 0.987 54.029 53.050 -0.014 0.000 0.876 129 N CB 0.123 38.601 38.487 -0.016 0.000 0.979 129 N HN 0.250 nan 8.380 nan 0.000 0.432 130 L N -0.562 120.671 121.223 0.016 0.000 2.547 130 L HA 0.270 4.619 4.340 0.015 0.000 0.218 130 L C 0.284 177.167 176.870 0.021 0.000 1.048 130 L CA 0.050 54.904 54.840 0.024 0.000 0.859 130 L CB 0.504 42.584 42.059 0.034 0.000 1.128 130 L HN 0.126 nan 8.230 nan 0.000 0.483 131 C N -2.347 116.964 119.300 0.019 0.000 2.686 131 C HA 0.381 4.850 4.460 0.015 0.000 0.318 131 C C 0.894 175.900 174.990 0.026 0.000 1.160 131 C CA -1.282 57.751 59.018 0.025 0.000 1.396 131 C CB 0.585 28.340 27.740 0.025 0.000 1.924 131 C HN 0.572 nan 8.230 nan 0.000 0.471 132 N N 0.676 119.410 118.700 0.057 0.000 2.231 132 N HA -0.256 4.494 4.740 0.015 0.000 0.232 132 N C 0.676 176.250 175.510 0.107 0.000 1.357 132 N CA 1.116 54.215 53.050 0.082 0.000 0.795 132 N CB -0.373 38.163 38.487 0.080 0.000 1.266 132 N HN 1.122 nan 8.380 nan 0.000 0.616 133 A N 0.231 123.099 122.820 0.081 0.000 2.386 133 A HA 0.384 4.713 4.320 0.015 0.000 0.248 133 A C -0.049 177.575 177.584 0.067 0.000 1.082 133 A CA -0.347 51.740 52.037 0.084 0.000 0.789 133 A CB 0.237 19.264 19.000 0.045 0.000 1.025 133 A HN 0.238 nan 8.150 nan 0.000 0.490 134 F N 2.995 122.836 119.950 -0.183 0.000 2.420 134 F HA 0.474 5.010 4.527 0.015 0.000 0.352 134 F C -0.346 175.324 175.800 -0.218 0.000 1.108 134 F CA -1.036 56.747 58.000 -0.362 0.000 1.162 134 F CB 0.505 38.854 39.000 -1.084 0.000 1.118 134 F HN 0.292 nan 8.300 nan 0.000 0.510 135 I N 8.044 128.204 120.570 -0.683 0.000 2.404 135 I HA 0.354 4.533 4.170 0.015 0.000 0.293 135 I C -0.325 175.446 176.117 -0.577 0.000 0.992 135 I CA -0.861 60.170 61.300 -0.448 0.000 1.149 135 I CB 1.323 39.185 38.000 -0.230 0.000 1.315 135 I HN 0.475 nan 8.210 nan 0.000 0.446 136 I N 6.089 126.452 120.570 -0.345 0.000 2.389 136 I HA 0.380 4.559 4.170 0.015 0.000 0.288 136 I C -0.305 175.730 176.117 -0.137 0.000 0.999 136 I CA -0.776 60.380 61.300 -0.240 0.000 1.129 136 I CB 2.073 39.995 38.000 -0.130 0.000 1.288 136 I HN 0.156 nan 8.210 nan 0.000 0.444 137 V N 7.221 127.061 119.914 -0.124 0.000 2.427 137 V HA 0.276 4.405 4.120 0.015 0.000 0.286 137 V C 0.583 176.632 176.094 -0.074 0.000 1.034 137 V CA -0.277 61.969 62.300 -0.090 0.000 0.893 137 V CB 1.789 33.549 31.823 -0.105 0.000 0.982 137 V HN 0.632 nan 8.190 nan 0.000 0.452 138 V N 1.833 121.715 119.914 -0.052 0.000 3.219 138 V HA 0.037 4.166 4.120 0.015 0.000 0.240 138 V C 1.045 177.125 176.094 -0.024 0.000 1.222 138 V CA 0.394 62.664 62.300 -0.049 0.000 1.181 138 V CB 0.317 32.120 31.823 -0.033 0.000 0.941 138 V HN 0.913 nan 8.190 nan 0.000 0.471 139 T N 2.910 117.462 114.554 -0.004 0.000 2.819 139 T HA -0.048 4.311 4.350 0.015 0.000 0.282 139 T C 0.131 174.853 174.700 0.036 0.000 1.013 139 T CA 0.724 62.839 62.100 0.025 0.000 1.159 139 T CB -0.380 68.506 68.868 0.030 0.000 1.007 139 T HN 0.433 nan 8.240 nan 0.000 0.514 140 N N 3.782 122.526 118.700 0.072 0.000 2.513 140 N HA 0.273 5.022 4.740 0.015 0.000 0.274 140 N C -2.367 173.196 175.510 0.088 0.000 1.189 140 N CA -1.628 51.480 53.050 0.097 0.000 0.975 140 N CB 0.644 39.216 38.487 0.142 0.000 1.157 140 N HN 0.388 nan 8.380 nan 0.000 0.465 141 P HA -0.035 nan 4.420 nan 0.000 0.276 141 P C 0.669 177.993 177.300 0.039 0.000 1.264 141 P CA 0.079 63.220 63.100 0.068 0.000 0.769 141 P CB 1.207 32.931 31.700 0.040 0.000 0.840 142 V N 3.685 123.631 119.914 0.054 0.000 2.490 142 V HA -0.200 3.929 4.120 0.015 0.000 0.250 142 V C 1.568 177.641 176.094 -0.034 0.000 1.061 142 V CA 2.034 64.334 62.300 0.000 0.000 1.064 142 V CB -0.655 31.154 31.823 -0.024 0.000 0.670 142 V HN 0.418 nan 8.190 nan 0.000 0.461 143 D N -0.354 120.043 120.400 -0.005 0.000 2.183 143 D HA -0.098 4.551 4.640 0.015 0.000 0.203 143 D C 2.164 178.431 176.300 -0.054 0.000 0.969 143 D CA 1.553 55.546 54.000 -0.011 0.000 0.842 143 D CB 0.073 40.879 40.800 0.010 0.000 0.957 143 D HN 0.479 nan 8.370 nan 0.000 0.484 144 V N 1.457 121.344 119.914 -0.044 0.000 2.283 144 V HA -0.203 3.926 4.120 0.015 0.000 0.243 144 V C 2.543 178.585 176.094 -0.088 0.000 1.039 144 V CA 1.096 63.365 62.300 -0.051 0.000 1.016 144 V CB -0.304 31.507 31.823 -0.020 0.000 0.650 144 V HN 0.157 nan 8.190 nan 0.000 0.449 145 M N -0.422 119.135 119.600 -0.072 0.000 2.159 145 M HA -0.112 4.377 4.480 0.015 0.000 0.263 145 M C 2.391 178.608 176.300 -0.139 0.000 1.063 145 M CA 1.470 56.729 55.300 -0.068 0.000 1.110 145 M CB -1.243 31.339 32.600 -0.030 0.000 1.374 145 M HN 0.343 nan 8.290 nan 0.000 0.411 146 V N 0.388 120.162 119.914 -0.233 0.000 2.332 146 V HA -0.309 3.820 4.120 0.015 0.000 0.248 146 V C 2.361 178.073 176.094 -0.636 0.000 1.055 146 V CA 2.324 64.390 62.300 -0.389 0.000 1.038 146 V CB -0.442 31.136 31.823 -0.409 0.000 0.651 146 V HN 0.588 nan 8.190 nan 0.000 0.450 147 Q N -1.251 118.080 119.800 -0.781 0.000 2.119 147 Q HA -0.178 4.172 4.340 0.015 0.000 0.201 147 Q C 2.147 178.073 176.000 -0.123 0.000 0.972 147 Q CA 1.677 57.123 55.803 -0.596 0.000 0.847 147 Q CB -0.055 28.525 28.738 -0.263 0.000 0.903 147 Q HN 0.546 nan 8.270 nan 0.000 0.433 148 L N 0.353 121.525 121.223 -0.084 0.000 2.046 148 L HA -0.178 4.171 4.340 0.015 0.000 0.208 148 L C 2.219 179.146 176.870 0.096 0.000 1.077 148 L CA 1.303 56.169 54.840 0.044 0.000 0.747 148 L CB -1.180 40.933 42.059 0.090 0.000 0.896 148 L HN 0.330 nan 8.230 nan 0.000 0.432 149 L N -1.402 119.837 121.223 0.026 0.000 2.056 149 L HA -0.198 4.151 4.340 0.015 0.000 0.207 149 L C 2.387 179.291 176.870 0.056 0.000 1.078 149 L CA 1.337 56.201 54.840 0.041 0.000 0.749 149 L CB -0.819 41.235 42.059 -0.010 0.000 0.901 149 L HN 0.222 nan 8.230 nan 0.000 0.433 150 F N 1.036 120.913 119.950 -0.122 0.000 2.043 150 F HA -0.309 4.228 4.527 0.016 0.000 0.297 150 F C 2.320 178.091 175.800 -0.048 0.000 1.118 150 F CA 2.398 60.367 58.000 -0.053 0.000 1.202 150 F CB -0.597 38.406 39.000 0.004 0.000 0.965 150 F HN 0.264 nan 8.300 nan 0.000 0.482 151 E N -1.163 118.879 120.200 -0.264 0.000 2.058 151 E HA -0.242 4.118 4.350 0.015 0.000 0.194 151 E C 2.156 178.496 176.600 -0.432 0.000 0.997 151 E CA 1.568 57.693 56.400 -0.458 0.000 0.801 151 E CB -0.431 29.024 29.700 -0.408 0.000 0.746 151 E HN 0.576 nan 8.360 nan 0.000 0.450 152 H N -0.491 118.501 119.070 -0.131 0.000 2.502 152 H HA 0.035 4.600 4.556 0.015 0.000 0.283 152 H C 2.383 177.639 175.328 -0.121 0.000 1.015 152 H CA 1.454 57.433 56.048 -0.116 0.000 1.298 152 H CB 0.206 29.911 29.762 -0.094 0.000 1.411 152 H HN 0.181 nan 8.280 nan 0.000 0.556 153 S N -0.740 114.945 115.700 -0.025 0.000 2.458 153 S HA 0.111 4.590 4.470 0.015 0.000 0.223 153 S C 1.916 176.472 174.600 -0.072 0.000 1.019 153 S CA 0.682 58.859 58.200 -0.038 0.000 0.937 153 S CB 0.177 63.371 63.200 -0.010 0.000 0.788 153 S HN 0.503 nan 8.310 nan 0.000 0.511 154 G N 1.334 110.045 108.800 -0.149 0.000 2.155 154 G HA2 -0.274 3.695 3.960 0.015 0.000 0.257 154 G HA3 -0.274 3.695 3.960 0.015 0.000 0.257 154 G C 0.271 175.122 174.900 -0.082 0.000 0.983 154 G CA 0.450 45.450 45.100 -0.168 0.000 0.676 154 G HN 1.631 nan 8.290 nan 0.000 0.528 155 V N -1.998 117.914 119.914 -0.003 0.000 2.924 155 V HA 0.698 4.827 4.120 0.015 0.000 0.305 155 V C -1.173 175.053 176.094 0.220 0.000 1.073 155 V CA -1.886 60.472 62.300 0.097 0.000 1.098 155 V CB 0.804 32.689 31.823 0.102 0.000 1.000 155 V HN 0.099 nan 8.190 nan 0.000 0.484 156 P HA 0.230 nan 4.420 nan 0.000 0.272 156 P C 0.302 177.787 177.300 0.309 0.000 1.223 156 P CA -0.417 62.830 63.100 0.244 0.000 0.784 156 P CB 0.367 32.160 31.700 0.154 0.000 0.923 157 K N 1.864 122.433 120.400 0.281 0.000 2.211 157 K HA -0.191 4.138 4.320 0.015 0.000 0.204 157 K C 1.102 177.690 176.600 -0.020 0.000 1.047 157 K CA 1.650 57.928 56.287 -0.014 0.000 0.935 157 K CB -0.700 31.705 32.500 -0.158 0.000 0.728 157 K HN 0.340 nan 8.250 nan 0.000 0.452 158 N N 0.752 119.494 118.700 0.070 0.000 2.461 158 N HA -0.071 4.678 4.740 0.015 0.000 0.188 158 N C 0.351 175.988 175.510 0.211 0.000 1.134 158 N CA 0.455 53.569 53.050 0.108 0.000 0.878 158 N CB 0.310 38.859 38.487 0.105 0.000 0.972 158 N HN 0.140 nan 8.380 nan 0.000 0.456 159 K N 0.409 120.914 120.400 0.175 0.000 2.438 159 K HA 0.330 4.660 4.320 0.015 0.000 0.205 159 K C -0.321 176.201 176.600 -0.131 0.000 1.033 159 K CA -0.203 56.200 56.287 0.193 0.000 1.089 159 K CB 1.160 33.768 32.500 0.180 0.000 0.857 159 K HN 0.261 nan 8.250 nan 0.000 0.522 160 I N 1.283 121.776 120.570 -0.129 0.000 2.610 160 I HA 0.389 4.568 4.170 0.015 0.000 0.289 160 I C -1.460 174.592 176.117 -0.108 0.000 1.163 160 I CA -1.045 60.126 61.300 -0.216 0.000 1.044 160 I CB 1.338 39.331 38.000 -0.012 0.000 1.251 160 I HN -0.007 nan 8.210 nan 0.000 0.424 161 I N 3.835 124.281 120.570 -0.207 0.000 3.074 161 I HA 0.906 5.085 4.170 0.015 0.000 0.310 161 I C -0.453 175.629 176.117 -0.058 0.000 1.153 161 I CA -0.895 60.383 61.300 -0.036 0.000 0.993 161 I CB 2.136 40.139 38.000 0.004 0.000 1.237 161 I HN 0.556 nan 8.210 nan 0.000 0.443 162 G N 2.861 111.665 108.800 0.006 0.000 2.388 162 G HA2 0.561 4.530 3.960 0.015 0.000 0.330 162 G HA3 0.561 4.530 3.960 0.015 0.000 0.330 162 G C -1.137 173.738 174.900 -0.042 0.000 1.142 162 G CA -0.775 44.302 45.100 -0.038 0.000 0.908 162 G HN 0.666 nan 8.290 nan 0.000 0.473 163 L N 2.446 123.619 121.223 -0.082 0.000 2.455 163 L HA 0.569 4.918 4.340 0.015 0.000 0.272 163 L C 0.923 177.670 176.870 -0.206 0.000 1.174 163 L CA 1.717 56.486 54.840 -0.118 0.000 0.869 163 L CB 0.907 42.885 42.059 -0.135 0.000 1.130 163 L HN 0.723 nan 8.230 nan 0.000 0.474 164 G N 2.498 111.200 108.800 -0.163 0.000 3.686 164 G HA2 0.088 4.057 3.960 0.015 0.000 0.132 164 G HA3 0.088 4.057 3.960 0.015 0.000 0.132 164 G C 0.856 175.742 174.900 -0.023 0.000 1.319 164 G CA 0.251 45.244 45.100 -0.178 0.000 1.060 164 G HN 0.854 nan 8.290 nan 0.000 0.487 165 G N 0.979 109.785 108.800 0.009 0.000 2.442 165 G HA2 -0.056 3.913 3.960 0.015 0.000 0.219 165 G HA3 -0.056 3.913 3.960 0.015 0.000 0.219 165 G C 1.744 176.650 174.900 0.010 0.000 1.141 165 G CA 2.013 47.124 45.100 0.018 0.000 0.763 165 G HN 0.541 nan 8.290 nan 0.000 0.554 166 V N 0.599 120.514 119.914 0.001 0.000 2.343 166 V HA -0.148 3.982 4.120 0.015 0.000 0.247 166 V C 2.638 178.728 176.094 -0.006 0.000 1.051 166 V CA 1.694 63.995 62.300 0.001 0.000 1.036 166 V CB -0.465 31.361 31.823 0.005 0.000 0.654 166 V HN 0.375 nan 8.190 nan 0.000 0.451 167 L N 0.284 121.498 121.223 -0.014 0.000 2.023 167 L HA -0.086 4.264 4.340 0.015 0.000 0.205 167 L C 2.154 179.033 176.870 0.016 0.000 1.073 167 L CA 2.009 56.843 54.840 -0.010 0.000 0.745 167 L CB -0.935 41.110 42.059 -0.024 0.000 0.900 167 L HN 0.262 nan 8.230 nan 0.000 0.435 168 D N -0.615 119.818 120.400 0.056 0.000 2.104 168 D HA -0.195 4.454 4.640 0.015 0.000 0.194 168 D C 2.142 178.449 176.300 0.011 0.000 0.994 168 D CA 2.174 56.208 54.000 0.058 0.000 0.830 168 D CB -0.431 40.420 40.800 0.085 0.000 0.959 168 D HN 0.580 nan 8.370 nan 0.000 0.452 169 T N -0.792 113.764 114.554 0.004 0.000 2.867 169 T HA -0.146 4.213 4.350 0.015 0.000 0.268 169 T C 2.094 176.787 174.700 -0.011 0.000 1.057 169 T CA 1.790 63.888 62.100 -0.003 0.000 1.136 169 T CB -0.407 68.462 68.868 0.002 0.000 0.874 169 T HN 0.129 nan 8.240 nan 0.000 0.466 170 S N 1.856 117.543 115.700 -0.022 0.000 2.387 170 S HA -0.200 4.279 4.470 0.015 0.000 0.230 170 S C 2.220 176.764 174.600 -0.094 0.000 1.035 170 S CA 1.019 59.195 58.200 -0.041 0.000 1.014 170 S CB -0.474 62.695 63.200 -0.051 0.000 0.836 170 S HN 0.489 nan 8.310 nan 0.000 0.466 171 R N 0.698 121.116 120.500 -0.136 0.000 2.062 171 R HA 0.210 4.559 4.340 0.015 0.000 0.231 171 R C 2.396 178.506 176.300 -0.316 0.000 1.136 171 R CA 1.241 57.145 56.100 -0.326 0.000 0.948 171 R CB -1.100 29.102 30.300 -0.163 0.000 0.845 171 R HN 0.449 nan 8.270 nan 0.000 0.430 172 L N 1.339 122.540 121.223 -0.038 0.000 2.012 172 L HA -0.181 4.168 4.340 0.015 0.000 0.210 172 L C 1.503 178.412 176.870 0.065 0.000 1.073 172 L CA 1.931 56.829 54.840 0.098 0.000 0.748 172 L CB -0.391 41.719 42.059 0.086 0.000 0.891 172 L HN 0.040 nan 8.230 nan 0.000 0.431 173 K N -1.713 118.698 120.400 0.018 0.000 2.032 173 K HA -0.256 4.073 4.320 0.015 0.000 0.209 173 K C 2.162 178.761 176.600 -0.002 0.000 1.048 173 K CA 2.077 58.373 56.287 0.016 0.000 0.927 173 K CB -0.610 31.900 32.500 0.018 0.000 0.712 173 K HN 0.345 nan 8.250 nan 0.000 0.441 174 Y N 0.587 120.795 120.300 -0.153 0.000 2.145 174 Y HA -0.293 4.270 4.550 0.021 0.000 0.286 174 Y C 1.894 177.750 175.900 -0.073 0.000 1.145 174 Y CA 1.572 59.571 58.100 -0.168 0.000 1.148 174 Y CB -0.406 37.881 38.460 -0.287 0.000 0.981 174 Y HN 0.104 nan 8.280 nan 0.000 0.507 175 Y N -0.730 119.602 120.300 0.053 0.000 2.181 175 Y HA -0.258 4.300 4.550 0.012 0.000 0.288 175 Y C 2.486 178.331 175.900 -0.091 0.000 1.146 175 Y CA 1.092 59.180 58.100 -0.019 0.000 1.164 175 Y CB -0.334 38.169 38.460 0.072 0.000 0.982 175 Y HN 0.095 nan 8.280 nan 0.000 0.515 176 I N -0.184 120.437 120.570 0.084 0.000 2.252 176 I HA -0.307 3.872 4.170 0.015 0.000 0.245 176 I C 2.640 178.696 176.117 -0.102 0.000 1.102 176 I CA 1.568 62.865 61.300 -0.006 0.000 1.385 176 I CB -0.510 37.492 38.000 0.002 0.000 1.064 176 I HN 0.256 nan 8.210 nan 0.000 0.414 177 S N 0.441 116.053 115.700 -0.147 0.000 2.399 177 S HA -0.212 4.267 4.470 0.015 0.000 0.231 177 S C 1.952 176.424 174.600 -0.214 0.000 1.022 177 S CA 0.881 58.969 58.200 -0.188 0.000 0.983 177 S CB -0.275 62.808 63.200 -0.194 0.000 0.803 177 S HN 0.394 nan 8.310 nan 0.000 0.480 178 Q N 1.263 120.895 119.800 -0.280 0.000 2.172 178 Q HA 0.100 4.449 4.340 0.015 0.000 0.200 178 Q C 2.116 178.049 176.000 -0.112 0.000 0.964 178 Q CA 1.479 57.145 55.803 -0.227 0.000 0.855 178 Q CB -0.495 28.072 28.738 -0.286 0.000 0.918 178 Q HN 0.674 nan 8.270 nan 0.000 0.444 179 K N 0.897 121.246 120.400 -0.084 0.000 2.097 179 K HA -0.017 4.312 4.320 0.015 0.000 0.205 179 K C 1.740 178.306 176.600 -0.056 0.000 1.050 179 K CA 0.910 57.164 56.287 -0.054 0.000 0.938 179 K CB -0.112 32.364 32.500 -0.040 0.000 0.718 179 K HN 0.145 nan 8.250 nan 0.000 0.442 180 L N 0.368 121.537 121.223 -0.090 0.000 2.567 180 L HA 0.118 4.467 4.340 0.015 0.000 0.225 180 L C -0.231 176.605 176.870 -0.057 0.000 1.119 180 L CA -0.068 54.718 54.840 -0.090 0.000 0.871 180 L CB -0.258 41.669 42.059 -0.220 0.000 1.036 180 L HN 0.276 nan 8.230 nan 0.000 0.459 181 N N 0.722 119.383 118.700 -0.066 0.000 2.756 181 N HA -0.129 4.620 4.740 0.015 0.000 0.248 181 N C -0.447 175.039 175.510 -0.039 0.000 1.062 181 N CA 0.984 54.007 53.050 -0.046 0.000 0.696 181 N CB -1.496 36.981 38.487 -0.016 0.000 0.946 181 N HN 0.314 nan 8.380 nan 0.000 0.548 182 V N -3.949 115.926 119.914 -0.065 0.000 3.126 182 V HA 0.578 4.707 4.120 0.015 0.000 0.314 182 V C 1.011 177.075 176.094 -0.050 0.000 1.138 182 V CA -1.225 61.047 62.300 -0.048 0.000 1.034 182 V CB 2.106 33.894 31.823 -0.058 0.000 1.075 182 V HN 0.289 nan 8.190 nan 0.000 0.442 183 C N 3.476 122.762 119.300 -0.024 0.000 2.590 183 C HA 0.310 4.779 4.460 0.015 0.000 0.411 183 C C -0.395 174.585 174.990 -0.016 0.000 1.420 183 C CA -0.084 58.928 59.018 -0.009 0.000 1.643 183 C CB 0.203 27.946 27.740 0.006 0.000 2.528 183 C HN 0.906 nan 8.230 nan 0.000 0.606 184 P HA -0.164 nan 4.420 nan 0.000 0.216 184 P C 1.644 178.957 177.300 0.022 0.000 1.154 184 P CA 1.595 64.707 63.100 0.019 0.000 0.865 184 P CB -0.078 31.709 31.700 0.147 0.000 0.789 185 R N -0.611 119.906 120.500 0.028 0.000 2.280 185 R HA -0.083 4.266 4.340 0.015 0.000 0.207 185 R C 0.954 177.263 176.300 0.015 0.000 1.043 185 R CA 0.861 56.974 56.100 0.022 0.000 1.006 185 R CB -0.388 29.926 30.300 0.024 0.000 0.885 185 R HN 0.121 nan 8.270 nan 0.000 0.467 186 D N -0.160 120.243 120.400 0.006 0.000 2.363 186 D HA -0.022 4.627 4.640 0.015 0.000 0.220 186 D C -0.056 176.240 176.300 -0.007 0.000 0.994 186 D CA 0.476 54.478 54.000 0.004 0.000 0.890 186 D CB 0.308 41.110 40.800 0.003 0.000 0.906 186 D HN -0.037 nan 8.370 nan 0.000 0.530 187 V N 1.238 121.142 119.914 -0.018 0.000 2.498 187 V HA 0.173 4.302 4.120 0.015 0.000 0.279 187 V C 0.295 176.397 176.094 0.013 0.000 1.048 187 V CA -0.624 61.664 62.300 -0.020 0.000 0.967 187 V CB 1.268 33.069 31.823 -0.038 0.000 0.988 187 V HN -0.051 nan 8.190 nan 0.000 0.473 188 N N 2.152 120.871 118.700 0.031 0.000 2.314 188 N HA 0.811 5.560 4.740 0.015 0.000 0.304 188 N C -0.790 174.763 175.510 0.071 0.000 1.073 188 N CA -0.271 52.809 53.050 0.050 0.000 0.822 188 N CB 1.721 40.244 38.487 0.061 0.000 1.280 188 N HN 0.910 nan 8.380 nan 0.000 0.489 189 A N 2.245 125.106 122.820 0.067 0.000 2.604 189 A HA 0.597 4.927 4.320 0.015 0.000 0.295 189 A C -1.903 175.708 177.584 0.044 0.000 1.067 189 A CA -0.515 51.568 52.037 0.076 0.000 0.683 189 A CB 1.046 20.085 19.000 0.066 0.000 1.281 189 A HN 0.552 nan 8.150 nan 0.000 0.407 190 L N 1.463 122.701 121.223 0.025 0.000 2.356 190 L HA 0.637 4.987 4.340 0.015 0.000 0.277 190 L C -1.022 175.809 176.870 -0.066 0.000 0.996 190 L CA -0.210 54.607 54.840 -0.039 0.000 0.822 190 L CB 1.819 43.801 42.059 -0.130 0.000 1.256 190 L HN 0.618 nan 8.230 nan 0.000 0.413 191 I N 4.379 124.913 120.570 -0.059 0.000 2.418 191 I HA 0.534 4.713 4.170 0.015 0.000 0.287 191 I C -0.190 175.893 176.117 -0.056 0.000 1.008 191 I CA -0.753 60.502 61.300 -0.076 0.000 1.104 191 I CB 1.875 39.831 38.000 -0.074 0.000 1.264 191 I HN 0.343 nan 8.210 nan 0.000 0.438 192 V N 2.300 122.176 119.914 -0.064 0.000 3.164 192 V HA 1.018 5.147 4.120 0.015 0.000 0.313 192 V C 0.590 176.577 176.094 -0.177 0.000 1.188 192 V CA 0.335 62.610 62.300 -0.041 0.000 1.058 192 V CB 1.124 32.981 31.823 0.057 0.000 1.110 192 V HN 0.956 nan 8.190 nan 0.000 0.453 193 G N 0.127 108.700 108.800 -0.378 0.000 4.677 193 G HA2 0.235 4.204 3.960 0.015 0.000 0.215 193 G HA3 0.235 4.204 3.960 0.015 0.000 0.215 193 G C 0.369 174.933 174.900 -0.560 0.000 1.506 193 G CA 0.440 44.926 45.100 -1.024 0.000 1.016 193 G HN 2.588 nan 8.290 nan 0.000 0.653 194 A N -0.993 121.639 122.820 -0.314 0.000 2.594 194 A HA 0.677 5.006 4.320 0.015 0.000 0.295 194 A C -0.860 176.688 177.584 -0.061 0.000 1.071 194 A CA 0.525 52.465 52.037 -0.162 0.000 0.685 194 A CB 1.150 20.046 19.000 -0.174 0.000 1.285 194 A HN 1.743 nan 8.150 nan 0.000 0.405 195 H N 0.191 119.210 119.070 -0.085 0.000 2.646 195 H HA 0.570 5.135 4.556 0.015 0.000 0.325 195 H C 0.707 176.010 175.328 -0.042 0.000 1.075 195 H CA 1.597 57.613 56.048 -0.054 0.000 1.421 195 H CB 0.791 30.534 29.762 -0.031 0.000 1.461 195 H HN 1.982 nan 8.280 nan 0.000 0.525 196 G N 3.728 112.209 108.800 -0.531 0.000 2.331 196 G HA2 -0.240 3.729 3.960 0.015 0.000 0.479 196 G HA3 -0.240 3.729 3.960 0.015 0.000 0.479 196 G C 0.229 175.012 174.900 -0.195 0.000 1.262 196 G CA -0.228 44.670 45.100 -0.335 0.000 1.029 196 G HN 0.584 nan 8.290 nan 0.000 0.487 197 N N 0.002 118.632 118.700 -0.117 0.000 2.443 197 N HA -0.044 4.705 4.740 0.015 0.000 0.184 197 N C 1.591 177.059 175.510 -0.070 0.000 1.037 197 N CA 1.273 54.279 53.050 -0.073 0.000 0.896 197 N CB -0.050 38.416 38.487 -0.036 0.000 0.959 197 N HN 0.563 nan 8.380 nan 0.000 0.442 198 K N 0.702 121.050 120.400 -0.088 0.000 2.397 198 K HA 0.187 4.516 4.320 0.015 0.000 0.202 198 K C 0.338 176.867 176.600 -0.119 0.000 1.022 198 K CA -0.301 55.932 56.287 -0.090 0.000 1.141 198 K CB 0.113 32.560 32.500 -0.088 0.000 0.857 198 K HN 0.293 nan 8.250 nan 0.000 0.514 199 M N -0.024 119.501 119.600 -0.125 0.000 2.240 199 M HA 0.013 4.502 4.480 0.015 0.000 0.346 199 M C -0.256 175.968 176.300 -0.126 0.000 1.236 199 M CA 0.363 55.584 55.300 -0.131 0.000 0.986 199 M CB 0.270 32.801 32.600 -0.115 0.000 1.786 199 M HN -0.319 nan 8.290 nan 0.000 0.457 200 V N 5.368 125.205 119.914 -0.129 0.000 2.348 200 V HA 0.301 4.430 4.120 0.015 0.000 0.270 200 V C -0.154 175.864 176.094 -0.127 0.000 1.037 200 V CA -0.566 61.676 62.300 -0.097 0.000 0.872 200 V CB 0.707 32.505 31.823 -0.041 0.000 1.002 200 V HN 0.719 nan 8.190 nan 0.000 0.464 201 L N 6.503 127.605 121.223 -0.202 0.000 2.261 201 L HA 0.409 4.758 4.340 0.015 0.000 0.289 201 L C -0.045 176.673 176.870 -0.252 0.000 1.059 201 L CA 0.316 54.930 54.840 -0.378 0.000 0.816 201 L CB 0.954 42.499 42.059 -0.856 0.000 1.191 201 L HN 0.515 nan 8.230 nan 0.000 0.431 202 L N 4.990 126.154 121.223 -0.099 0.000 2.328 202 L HA 0.249 4.598 4.340 0.015 0.000 0.280 202 L C 1.566 178.573 176.870 0.229 0.000 1.111 202 L CA -0.216 54.682 54.840 0.098 0.000 0.909 202 L CB 0.360 42.480 42.059 0.102 0.000 1.277 202 L HN 0.643 nan 8.230 nan 0.000 0.433 203 K N 2.445 123.025 120.400 0.300 0.000 2.063 203 K HA -0.222 4.107 4.320 0.015 0.000 0.208 203 K C 2.071 178.828 176.600 0.262 0.000 1.048 203 K CA 1.548 58.077 56.287 0.403 0.000 0.928 203 K CB 0.101 32.847 32.500 0.410 0.000 0.713 203 K HN 0.474 nan 8.250 nan 0.000 0.442 204 R N -0.645 119.988 120.500 0.222 0.000 2.127 204 R HA -0.168 4.181 4.340 0.015 0.000 0.238 204 R C 1.190 177.494 176.300 0.007 0.000 1.134 204 R CA 1.676 57.829 56.100 0.087 0.000 0.975 204 R CB -0.139 30.180 30.300 0.031 0.000 0.865 204 R HN 0.294 nan 8.270 nan 0.000 0.447 205 Y N -0.203 120.149 120.300 0.087 0.000 2.466 205 Y HA 0.243 4.802 4.550 0.014 0.000 0.272 205 Y C 0.188 176.133 175.900 0.076 0.000 1.169 205 Y CA -0.266 57.878 58.100 0.073 0.000 1.285 205 Y CB 0.343 38.841 38.460 0.063 0.000 1.078 205 Y HN -0.053 nan 8.280 nan 0.000 0.523 206 I N 1.339 122.033 120.570 0.207 0.000 2.441 206 I HA 0.155 4.334 4.170 0.015 0.000 0.287 206 I C 0.448 176.636 176.117 0.117 0.000 1.049 206 I CA -0.078 61.318 61.300 0.160 0.000 1.381 206 I CB 0.807 38.909 38.000 0.171 0.000 1.409 206 I HN 0.062 nan 8.210 nan 0.000 0.523 207 T N 2.033 116.644 114.554 0.094 0.000 2.906 207 T HA 0.613 4.973 4.350 0.015 0.000 0.295 207 T C 0.044 174.764 174.700 0.035 0.000 1.075 207 T CA -0.655 61.496 62.100 0.085 0.000 1.005 207 T CB 2.333 71.254 68.868 0.089 0.000 1.136 207 T HN 0.226 nan 8.240 nan 0.000 0.498 208 V N 0.119 120.056 119.914 0.039 0.000 3.368 208 V HA 0.254 4.384 4.120 0.015 0.000 0.255 208 V C -1.534 174.605 176.094 0.076 0.000 1.466 208 V CA -0.377 61.886 62.300 -0.062 0.000 1.095 208 V CB -0.589 30.952 31.823 -0.470 0.000 0.899 208 V HN 0.669 nan 8.190 nan 0.000 0.440 209 P HA -0.004 nan 4.420 nan 0.000 0.327 209 P C 0.840 178.279 177.300 0.232 0.000 1.414 209 P CA 0.394 63.574 63.100 0.133 0.000 0.823 209 P CB 0.061 31.802 31.700 0.069 0.000 1.899 210 Q N -0.989 118.898 119.800 0.145 0.000 1.953 210 Q HA -0.365 3.984 4.340 0.015 0.000 0.150 210 Q C 1.540 177.583 176.000 0.072 0.000 1.568 210 Q CA 2.659 58.517 55.803 0.092 0.000 1.370 210 Q CB -1.830 26.938 28.738 0.050 0.000 1.438 210 Q HN 0.576 nan 8.270 nan 0.000 0.795 211 E N -1.548 118.687 120.200 0.058 0.000 2.110 211 E HA -0.139 4.220 4.350 0.015 0.000 0.193 211 E C 1.589 178.096 176.600 -0.155 0.000 0.988 211 E CA 1.322 57.667 56.400 -0.092 0.000 0.804 211 E CB -0.247 29.330 29.700 -0.204 0.000 0.745 211 E HN 0.529 nan 8.360 nan 0.000 0.458 212 F N 0.712 120.662 119.950 -0.000 0.000 2.206 212 F HA -0.071 4.457 4.527 0.001 0.000 0.298 212 F C 2.200 177.996 175.800 -0.007 0.000 1.090 212 F CA 0.642 58.641 58.000 -0.002 0.000 1.323 212 F CB -0.255 38.746 39.000 0.001 0.000 1.028 212 F HN -0.052 nan 8.300 nan 0.000 0.492 213 I N 0.223 120.895 120.570 0.170 0.000 2.127 213 I HA -0.345 3.834 4.170 0.015 0.000 0.241 213 I C 2.059 178.198 176.117 0.036 0.000 1.075 213 I CA 1.310 62.656 61.300 0.078 0.000 1.334 213 I CB -0.608 37.424 38.000 0.053 0.000 1.040 213 I HN 0.104 nan 8.210 nan 0.000 0.405 214 N N 1.035 119.745 118.700 0.017 0.000 2.192 214 N HA -0.179 4.570 4.740 0.015 0.000 0.188 214 N C 1.358 176.857 175.510 -0.018 0.000 1.013 214 N CA 1.226 54.271 53.050 -0.008 0.000 0.863 214 N CB -0.585 37.887 38.487 -0.024 0.000 0.990 214 N HN 0.359 nan 8.380 nan 0.000 0.430 215 N N 1.000 119.683 118.700 -0.027 0.000 2.398 215 N HA 0.040 4.789 4.740 0.015 0.000 0.188 215 N C -0.279 175.232 175.510 0.002 0.000 1.122 215 N CA 0.162 53.192 53.050 -0.032 0.000 0.866 215 N CB 0.333 38.772 38.487 -0.079 0.000 0.970 215 N HN 0.275 nan 8.380 nan 0.000 0.462 219 I N 1.806 122.416 120.570 0.065 0.000 2.787 219 I HA 0.204 4.383 4.170 0.015 0.000 0.294 219 I C -1.183 174.943 176.117 0.015 0.000 1.365 219 I CA -0.428 60.888 61.300 0.027 0.000 1.029 219 I CB 2.178 40.187 38.000 0.015 0.000 1.313 219 I HN 0.122 nan 8.210 nan 0.000 0.431 220 T N 1.136 115.684 114.554 -0.011 0.000 2.927 220 T HA 0.344 4.704 4.350 0.015 0.000 0.281 220 T C 0.588 175.261 174.700 -0.046 0.000 0.998 220 T CA -0.561 61.527 62.100 -0.020 0.000 1.019 220 T CB 1.504 70.358 68.868 -0.023 0.000 1.061 220 T HN 0.558 nan 8.240 nan 0.000 0.518 221 D N 0.786 121.158 120.400 -0.047 0.000 2.144 221 D HA -0.101 4.548 4.640 0.015 0.000 0.199 221 D C 1.840 178.077 176.300 -0.105 0.000 0.984 221 D CA 1.454 55.408 54.000 -0.077 0.000 0.834 221 D CB 0.025 40.794 40.800 -0.052 0.000 0.955 221 D HN 0.731 nan 8.370 nan 0.000 0.465 222 E N 1.194 121.350 120.200 -0.073 0.000 2.051 222 E HA -0.089 4.270 4.350 0.015 0.000 0.192 222 E C 0.997 177.544 176.600 -0.087 0.000 0.991 222 E CA 0.611 56.969 56.400 -0.071 0.000 0.799 222 E CB -0.132 29.541 29.700 -0.045 0.000 0.748 222 E HN 0.380 nan 8.360 nan 0.000 0.449 226 E N 1.461 121.420 120.200 -0.402 0.000 2.085 226 E HA -0.142 4.217 4.350 0.015 0.000 0.194 226 E C 2.144 178.692 176.600 -0.086 0.000 0.994 226 E CA 1.845 58.085 56.400 -0.267 0.000 0.801 226 E CB -0.481 29.140 29.700 -0.133 0.000 0.743 226 E HN 0.657 nan 8.360 nan 0.000 0.453 227 G N 0.856 109.609 108.800 -0.079 0.000 2.422 227 G HA2 -0.192 3.778 3.960 0.015 0.000 0.218 227 G HA3 -0.192 3.778 3.960 0.015 0.000 0.218 227 G C 1.775 176.664 174.900 -0.019 0.000 1.140 227 G CA 0.450 45.527 45.100 -0.039 0.000 0.775 227 G HN 0.201 nan 8.290 nan 0.000 0.545 228 I N 0.034 120.596 120.570 -0.012 0.000 2.226 228 I HA -0.127 4.052 4.170 0.015 0.000 0.245 228 I C 2.428 178.721 176.117 0.294 0.000 1.100 228 I CA 0.700 62.052 61.300 0.086 0.000 1.374 228 I CB -0.227 37.845 38.000 0.120 0.000 1.057 228 I HN 0.021 nan 8.210 nan 0.000 0.413 229 F N 1.319 121.294 119.950 0.042 0.000 2.069 229 F HA -0.252 4.283 4.527 0.014 0.000 0.298 229 F C 2.440 178.261 175.800 0.036 0.000 1.113 229 F CA 1.237 59.267 58.000 0.050 0.000 1.214 229 F CB -1.302 37.721 39.000 0.039 0.000 0.978 229 F HN 0.149 nan 8.300 nan 0.000 0.474 230 D N -0.310 120.221 120.400 0.219 0.000 2.116 230 D HA -0.196 4.453 4.640 0.015 0.000 0.193 230 D C 2.466 178.806 176.300 0.067 0.000 0.998 230 D CA 1.141 55.204 54.000 0.105 0.000 0.836 230 D CB -0.444 40.391 40.800 0.057 0.000 0.951 230 D HN 0.186 nan 8.370 nan 0.000 0.449 231 R N 0.096 120.617 120.500 0.034 0.000 2.081 231 R HA -0.111 4.238 4.340 0.015 0.000 0.235 231 R C 2.153 178.521 176.300 0.113 0.000 1.131 231 R CA 1.615 57.695 56.100 -0.034 0.000 0.960 231 R CB -0.223 29.898 30.300 -0.298 0.000 0.856 231 R HN 0.126 nan 8.270 nan 0.000 0.436 232 T N 0.402 115.091 114.554 0.226 0.000 2.684 232 T HA -0.126 4.234 4.350 0.015 0.000 0.267 232 T C 1.849 176.623 174.700 0.124 0.000 1.036 232 T CA 1.610 63.870 62.100 0.266 0.000 1.148 232 T CB -0.217 68.783 68.868 0.219 0.000 0.863 232 T HN 0.046 nan 8.240 nan 0.000 0.436 233 V N 1.990 121.947 119.914 0.071 0.000 2.407 233 V HA -0.154 3.975 4.120 0.015 0.000 0.248 233 V C 1.625 177.728 176.094 0.014 0.000 1.055 233 V CA 1.705 64.014 62.300 0.016 0.000 1.049 233 V CB -0.720 31.106 31.823 0.005 0.000 0.662 233 V HN 0.520 nan 8.190 nan 0.000 0.455 234 N N -1.026 117.695 118.700 0.036 0.000 2.268 234 N HA 0.011 4.761 4.740 0.015 0.000 0.204 234 N C 1.419 176.950 175.510 0.035 0.000 1.124 234 N CA 0.304 53.368 53.050 0.024 0.000 0.838 234 N CB 0.280 38.777 38.487 0.016 0.000 0.994 234 N HN 0.295 nan 8.380 nan 0.000 0.489 235 T N 0.241 114.837 114.554 0.070 0.000 2.720 235 T HA -0.179 4.181 4.350 0.015 0.000 0.268 235 T C 2.125 176.852 174.700 0.046 0.000 1.037 235 T CA 1.434 63.591 62.100 0.094 0.000 1.144 235 T CB -0.230 68.737 68.868 0.165 0.000 0.864 235 T HN 0.388 nan 8.240 nan 0.000 0.444 236 A N 1.091 123.927 122.820 0.028 0.000 1.908 236 A HA -0.045 4.284 4.320 0.015 0.000 0.218 236 A C 2.224 179.801 177.584 -0.010 0.000 1.181 236 A CA 1.304 53.347 52.037 0.010 0.000 0.627 236 A CB -0.795 18.212 19.000 0.012 0.000 0.818 236 A HN 0.396 nan 8.150 nan 0.000 0.445 237 L N 0.012 121.228 121.223 -0.013 0.000 2.027 237 L HA -0.126 4.223 4.340 0.015 0.000 0.206 237 L C 2.274 179.133 176.870 -0.019 0.000 1.074 237 L CA 2.523 57.348 54.840 -0.025 0.000 0.745 237 L CB -0.784 41.265 42.059 -0.017 0.000 0.898 237 L HN 0.613 nan 8.230 nan 0.000 0.433 238 E N -0.382 119.816 120.200 -0.004 0.000 2.049 238 E HA -0.278 4.081 4.350 0.015 0.000 0.198 238 E C 2.229 178.825 176.600 -0.006 0.000 1.007 238 E CA 2.191 58.590 56.400 -0.001 0.000 0.809 238 E CB -0.235 29.473 29.700 0.013 0.000 0.749 238 E HN 0.608 nan 8.360 nan 0.000 0.450 239 I N 0.124 120.690 120.570 -0.005 0.000 2.252 239 I HA -0.237 3.942 4.170 0.015 0.000 0.245 239 I C 2.405 178.508 176.117 -0.023 0.000 1.102 239 I CA 0.541 61.831 61.300 -0.018 0.000 1.385 239 I CB -0.140 37.843 38.000 -0.029 0.000 1.064 239 I HN 0.063 nan 8.210 nan 0.000 0.414 240 V N 1.273 121.169 119.914 -0.030 0.000 2.343 240 V HA -0.273 3.857 4.120 0.015 0.000 0.247 240 V C 2.130 178.200 176.094 -0.040 0.000 1.051 240 V CA 1.915 64.189 62.300 -0.044 0.000 1.036 240 V CB -0.818 30.958 31.823 -0.078 0.000 0.654 240 V HN 0.450 nan 8.190 nan 0.000 0.451 241 N N 0.087 118.766 118.700 -0.034 0.000 2.272 241 N HA -0.120 4.629 4.740 0.015 0.000 0.185 241 N C 1.480 176.979 175.510 -0.019 0.000 1.014 241 N CA 1.170 54.204 53.050 -0.027 0.000 0.870 241 N CB -0.226 38.248 38.487 -0.021 0.000 0.975 241 N HN 0.302 nan 8.380 nan 0.000 0.433 242 L N -1.039 120.175 121.223 -0.016 0.000 2.298 242 L HA 0.300 4.649 4.340 0.015 0.000 0.209 242 L C 0.441 177.305 176.870 -0.009 0.000 1.084 242 L CA 0.436 55.269 54.840 -0.011 0.000 0.816 242 L CB -0.555 41.498 42.059 -0.010 0.000 0.967 242 L HN 0.125 nan 8.230 nan 0.000 0.460 243 L N -0.677 120.541 121.223 -0.009 0.000 5.407 243 L HA 0.311 4.660 4.340 0.015 0.000 0.235 243 L C -1.139 175.741 176.870 0.017 0.000 1.189 243 L CA -0.021 54.821 54.840 0.004 0.000 1.078 243 L CB -0.590 41.477 42.059 0.013 0.000 1.613 243 L HN 0.100 nan 8.230 nan 0.000 0.481 244 A N 1.644 124.474 122.820 0.016 0.000 2.534 244 A HA 0.865 5.194 4.320 0.015 0.000 0.300 244 A C -0.683 176.919 177.584 0.029 0.000 1.223 244 A CA 0.125 52.189 52.037 0.044 0.000 0.666 244 A CB 1.649 20.651 19.000 0.004 0.000 1.316 244 A HN 0.633 nan 8.150 nan 0.000 0.468 245 S N 0.591 116.312 115.700 0.036 0.000 2.576 245 S HA 0.531 5.010 4.470 0.015 0.000 0.276 245 S C -2.393 172.279 174.600 0.119 0.000 1.339 245 S CA -0.923 57.305 58.200 0.046 0.000 1.039 245 S CB 0.038 63.252 63.200 0.024 0.000 0.902 245 S HN 0.391 nan 8.310 nan 0.000 0.516 246 P HA 0.134 nan 4.420 nan 0.000 0.266 246 P C -0.517 176.816 177.300 0.056 0.000 1.195 246 P CA 0.222 63.300 63.100 -0.038 0.000 0.768 246 P CB -0.005 31.674 31.700 -0.035 0.000 0.838 247 Y N -0.757 119.531 120.300 -0.020 0.000 2.450 247 Y HA 0.201 4.761 4.550 0.017 0.000 0.279 247 Y C 1.338 177.223 175.900 -0.025 0.000 1.106 247 Y CA -0.242 57.845 58.100 -0.021 0.000 1.143 247 Y CB -0.790 37.658 38.460 -0.021 0.000 1.328 247 Y HN -0.040 nan 8.280 nan 0.000 0.553 248 V N 1.783 121.584 119.914 -0.187 0.000 2.244 248 V HA -0.212 3.917 4.120 0.015 0.000 0.244 248 V C 2.792 178.850 176.094 -0.060 0.000 1.042 248 V CA 2.516 64.766 62.300 -0.083 0.000 1.006 248 V CB -1.170 30.558 31.823 -0.157 0.000 0.641 248 V HN 0.557 nan 8.190 nan 0.000 0.446 249 A N 0.434 123.194 122.820 -0.101 0.000 1.902 249 A HA -0.101 4.228 4.320 0.015 0.000 0.217 249 A C 0.576 178.136 177.584 -0.041 0.000 1.181 249 A CA 1.976 53.965 52.037 -0.079 0.000 0.623 249 A CB -1.926 17.009 19.000 -0.109 0.000 0.818 249 A HN 0.529 nan 8.150 nan 0.000 0.443 250 P HA -0.199 nan 4.420 nan 0.000 0.215 250 P C 1.796 179.098 177.300 0.004 0.000 1.157 250 P CA 2.167 65.263 63.100 -0.008 0.000 0.874 250 P CB -0.133 31.577 31.700 0.017 0.000 0.790 251 A N -0.179 122.656 122.820 0.025 0.000 1.908 251 A HA -0.155 4.174 4.320 0.015 0.000 0.218 251 A C 2.336 179.930 177.584 0.017 0.000 1.181 251 A CA 2.272 54.327 52.037 0.030 0.000 0.627 251 A CB -1.649 17.383 19.000 0.053 0.000 0.818 251 A HN 0.203 nan 8.150 nan 0.000 0.445 252 A N -0.298 122.526 122.820 0.005 0.000 1.933 252 A HA 0.185 4.514 4.320 0.015 0.000 0.218 252 A C 2.474 180.060 177.584 0.004 0.000 1.175 252 A CA 1.994 54.032 52.037 0.002 0.000 0.628 252 A CB -0.912 18.080 19.000 -0.014 0.000 0.814 252 A HN 1.037 nan 8.150 nan 0.000 0.444 253 A N -0.022 122.796 122.820 -0.004 0.000 1.898 253 A HA -0.054 4.275 4.320 0.015 0.000 0.216 253 A C 2.093 179.684 177.584 0.012 0.000 1.181 253 A CA 1.492 53.528 52.037 -0.002 0.000 0.620 253 A CB -0.575 18.415 19.000 -0.017 0.000 0.819 253 A HN 0.487 nan 8.150 nan 0.000 0.442 254 I N -0.023 120.554 120.570 0.011 0.000 2.179 254 I HA -0.217 3.962 4.170 0.015 0.000 0.242 254 I C 2.083 178.228 176.117 0.046 0.000 1.088 254 I CA 0.811 62.125 61.300 0.024 0.000 1.357 254 I CB -0.264 37.745 38.000 0.015 0.000 1.051 254 I HN 0.215 nan 8.210 nan 0.000 0.409 255 I N 0.756 121.350 120.570 0.040 0.000 2.286 255 I HA -0.282 3.897 4.170 0.015 0.000 0.248 255 I C 2.540 178.688 176.117 0.052 0.000 1.115 255 I CA 1.557 62.885 61.300 0.048 0.000 1.392 255 I CB -1.315 36.706 38.000 0.036 0.000 1.065 255 I HN 0.403 nan 8.210 nan 0.000 0.418 256 E N 0.816 121.040 120.200 0.041 0.000 2.077 256 E HA -0.236 4.123 4.350 0.015 0.000 0.193 256 E C 2.348 178.985 176.600 0.060 0.000 0.989 256 E CA 1.352 57.776 56.400 0.041 0.000 0.800 256 E CB -0.022 29.696 29.700 0.029 0.000 0.746 256 E HN 0.396 nan 8.360 nan 0.000 0.452 257 M N 0.280 119.925 119.600 0.075 0.000 2.086 257 M HA -0.132 4.357 4.480 0.015 0.000 0.261 257 M C 2.465 178.863 176.300 0.163 0.000 1.067 257 M CA 1.700 57.070 55.300 0.117 0.000 1.116 257 M CB -0.169 32.508 32.600 0.128 0.000 1.348 257 M HN 0.223 nan 8.290 nan 0.000 0.407 258 A N -0.209 122.707 122.820 0.161 0.000 1.930 258 A HA -0.190 4.139 4.320 0.015 0.000 0.217 258 A C 2.037 179.719 177.584 0.163 0.000 1.175 258 A CA 1.806 53.962 52.037 0.199 0.000 0.627 258 A CB -0.744 18.351 19.000 0.158 0.000 0.815 258 A HN 0.568 nan 8.150 nan 0.000 0.443 259 E N -0.399 119.862 120.200 0.102 0.000 2.106 259 E HA -0.154 4.205 4.350 0.015 0.000 0.192 259 E C 2.144 178.768 176.600 0.041 0.000 0.984 259 E CA 1.129 57.568 56.400 0.064 0.000 0.806 259 E CB -0.149 29.578 29.700 0.043 0.000 0.750 259 E HN 0.529 nan 8.360 nan 0.000 0.458 260 S N -0.738 114.990 115.700 0.047 0.000 2.383 260 S HA -0.211 4.269 4.470 0.015 0.000 0.229 260 S C 1.751 176.340 174.600 -0.017 0.000 1.030 260 S CA 1.328 59.538 58.200 0.016 0.000 1.002 260 S CB -0.409 62.810 63.200 0.030 0.000 0.829 260 S HN 0.530 nan 8.310 nan 0.000 0.467 261 Y N 1.669 121.875 120.300 -0.157 0.000 2.153 261 Y HA 0.050 4.609 4.550 0.015 0.000 0.289 261 Y C 1.919 177.721 175.900 -0.163 0.000 1.127 261 Y CA 1.647 59.577 58.100 -0.283 0.000 1.131 261 Y CB -0.509 37.611 38.460 -0.567 0.000 0.995 261 Y HN 0.209 nan 8.280 nan 0.000 0.505 262 L N 0.137 121.318 121.223 -0.069 0.000 2.131 262 L HA -0.204 4.145 4.340 0.015 0.000 0.210 262 L C 1.778 178.556 176.870 -0.154 0.000 1.092 262 L CA 1.678 56.447 54.840 -0.118 0.000 0.759 262 L CB -0.362 41.720 42.059 0.037 0.000 0.903 262 L HN 0.167 nan 8.230 nan 0.000 0.435 263 K N -0.876 119.456 120.400 -0.112 0.000 2.373 263 K HA 0.029 4.358 4.320 0.015 0.000 0.202 263 K C -0.137 176.396 176.600 -0.111 0.000 1.025 263 K CA -0.059 56.172 56.287 -0.094 0.000 1.115 263 K CB 0.344 32.815 32.500 -0.048 0.000 0.858 263 K HN -0.021 nan 8.250 nan 0.000 0.525 264 D N 1.197 121.500 120.400 -0.162 0.000 2.697 264 D HA -0.194 4.455 4.640 0.015 0.000 0.238 264 D C 0.281 176.532 176.300 -0.082 0.000 1.152 264 D CA 0.380 54.294 54.000 -0.145 0.000 0.666 264 D CB -1.164 39.549 40.800 -0.145 0.000 1.037 264 D HN 0.326 nan 8.370 nan 0.000 0.423 265 I N 0.449 120.982 120.570 -0.062 0.000 2.716 265 I HA -0.092 4.087 4.170 0.015 0.000 0.259 265 I C 1.473 177.575 176.117 -0.025 0.000 1.172 265 I CA 0.538 61.818 61.300 -0.034 0.000 1.478 265 I CB -0.231 37.758 38.000 -0.019 0.000 1.104 265 I HN 0.188 nan 8.210 nan 0.000 0.439 266 K N 1.433 121.817 120.400 -0.026 0.000 3.117 266 K HA -0.162 4.167 4.320 0.015 0.000 0.269 266 K C -0.280 176.321 176.600 0.002 0.000 1.098 266 K CA 0.484 56.763 56.287 -0.013 0.000 0.785 266 K CB -1.680 30.811 32.500 -0.015 0.000 1.242 266 K HN 0.390 nan 8.250 nan 0.000 0.491 267 K N 0.859 121.263 120.400 0.008 0.000 2.355 267 K HA 0.182 4.511 4.320 0.015 0.000 0.270 267 K C 0.426 177.042 176.600 0.025 0.000 1.003 267 K CA -0.230 56.068 56.287 0.018 0.000 0.957 267 K CB 0.931 33.444 32.500 0.022 0.000 0.939 267 K HN -0.062 nan 8.250 nan 0.000 0.482 268 V N 5.298 125.229 119.914 0.028 0.000 2.385 268 V HA 0.261 4.390 4.120 0.015 0.000 0.269 268 V C -0.073 176.043 176.094 0.036 0.000 1.043 268 V CA -0.358 61.962 62.300 0.033 0.000 0.906 268 V CB 0.104 31.947 31.823 0.033 0.000 0.995 268 V HN 0.520 nan 8.190 nan 0.000 0.467 269 L N 5.181 126.429 121.223 0.041 0.000 2.436 269 L HA 0.542 4.892 4.340 0.015 0.000 0.268 269 L C -0.611 176.285 176.870 0.043 0.000 0.974 269 L CA -0.865 54.000 54.840 0.042 0.000 0.826 269 L CB 2.504 44.594 42.059 0.051 0.000 1.291 269 L HN 0.289 nan 8.230 nan 0.000 0.406 270 V N 2.004 121.939 119.914 0.034 0.000 2.427 270 V HA 0.301 4.430 4.120 0.015 0.000 0.268 270 V C -0.082 176.033 176.094 0.035 0.000 1.046 270 V CA -0.031 62.289 62.300 0.033 0.000 0.970 270 V CB 0.661 32.495 31.823 0.019 0.000 1.001 270 V HN 0.818 nan 8.190 nan 0.000 0.476 271 C N 2.876 122.204 119.300 0.047 0.000 3.154 271 C HA 0.595 5.064 4.460 0.015 0.000 0.312 271 C C 0.418 175.443 174.990 0.058 0.000 1.349 271 C CA -0.873 58.173 59.018 0.046 0.000 1.518 271 C CB 2.069 29.847 27.740 0.063 0.000 1.934 271 C HN 0.717 nan 8.230 nan 0.000 0.462 272 S N 0.654 116.396 115.700 0.070 0.000 2.513 272 S HA 0.656 5.135 4.470 0.015 0.000 0.276 272 S C -0.373 174.342 174.600 0.191 0.000 1.254 272 S CA 0.219 58.493 58.200 0.123 0.000 1.053 272 S CB 0.368 63.645 63.200 0.128 0.000 0.958 272 S HN 0.863 nan 8.310 nan 0.000 0.491 273 T N 3.944 118.543 114.554 0.075 0.000 2.868 273 T HA 0.410 4.769 4.350 0.015 0.000 0.306 273 T C -1.227 172.976 174.700 -0.829 0.000 1.224 273 T CA -0.686 61.267 62.100 -0.246 0.000 1.012 273 T CB 0.900 69.690 68.868 -0.130 0.000 1.221 273 T HN 0.604 nan 8.240 nan 0.000 0.499 274 L N 4.110 124.451 121.223 -1.471 0.000 2.513 274 L HA 0.440 4.789 4.340 0.015 0.000 0.272 274 L C -0.747 175.827 176.870 -0.494 0.000 1.187 274 L CA 0.379 54.434 54.840 -1.310 0.000 0.895 274 L CB -0.130 41.243 42.059 -1.144 0.000 1.147 274 L HN 0.525 nan 8.230 nan 0.000 0.483 275 L N 6.181 127.245 121.223 -0.265 0.000 2.276 275 L HA 0.345 4.694 4.340 0.015 0.000 0.286 275 L C 0.308 177.160 176.870 -0.030 0.000 1.061 275 L CA -0.186 54.629 54.840 -0.043 0.000 0.807 275 L CB 0.724 42.861 42.059 0.130 0.000 1.177 275 L HN 0.674 nan 8.230 nan 0.000 0.429 276 E N 2.625 122.810 120.200 -0.025 0.000 3.582 276 E HA 0.297 4.656 4.350 0.015 0.000 0.217 276 E C 0.798 177.393 176.600 -0.008 0.000 1.092 276 E CA 0.104 56.495 56.400 -0.015 0.000 1.365 276 E CB 0.994 30.674 29.700 -0.034 0.000 1.278 276 E HN 1.018 nan 8.360 nan 0.000 0.439 277 G N 0.979 109.789 108.800 0.016 0.000 2.307 277 G HA2 -0.266 3.703 3.960 0.015 0.000 0.210 277 G HA3 -0.266 3.703 3.960 0.015 0.000 0.210 277 G C 0.320 175.193 174.900 -0.045 0.000 1.005 277 G CA -0.669 44.425 45.100 -0.011 0.000 0.634 277 G HN 0.296 nan 8.290 nan 0.000 0.496 278 Q N -0.259 119.503 119.800 -0.063 0.000 2.283 278 Q HA 0.449 4.798 4.340 0.015 0.000 0.301 278 Q C 0.648 176.585 176.000 -0.105 0.000 1.063 278 Q CA 0.751 56.421 55.803 -0.222 0.000 0.952 278 Q CB -0.179 28.408 28.738 -0.252 0.000 1.166 278 Q HN 0.730 nan 8.270 nan 0.000 0.381 279 Y N -0.115 120.085 120.300 -0.167 0.000 4.668 279 Y HA -0.286 4.273 4.550 0.015 0.000 0.234 279 Y C 1.193 176.947 175.900 -0.243 0.000 1.056 279 Y CA 0.974 58.929 58.100 -0.241 0.000 2.025 279 Y CB -1.975 36.187 38.460 -0.496 0.000 1.613 279 Y HN 0.982 nan 8.280 nan 0.000 0.653 280 G N -0.866 107.856 108.800 -0.130 0.000 2.147 280 G HA2 -0.285 3.685 3.960 0.015 0.000 0.244 280 G HA3 -0.285 3.685 3.960 0.015 0.000 0.244 280 G C -0.296 174.416 174.900 -0.313 0.000 1.005 280 G CA 0.282 45.245 45.100 -0.227 0.000 0.713 280 G HN 0.706 nan 8.290 nan 0.000 0.515 281 H N -0.304 118.833 119.070 0.113 0.000 2.600 281 H HA 0.741 5.306 4.556 0.015 0.000 0.357 281 H C -0.410 174.973 175.328 0.092 0.000 1.106 281 H CA 0.008 56.134 56.048 0.129 0.000 1.193 281 H CB 2.197 32.090 29.762 0.217 0.000 1.594 281 H HN 0.181 nan 8.280 nan 0.000 0.526 282 S N 2.047 117.870 115.700 0.205 0.000 2.661 282 S HA 0.366 4.846 4.470 0.015 0.000 0.285 282 S C -0.418 174.252 174.600 0.116 0.000 1.138 282 S CA -0.880 57.393 58.200 0.121 0.000 0.855 282 S CB 1.901 65.148 63.200 0.078 0.000 1.136 282 S HN 0.786 nan 8.310 nan 0.000 0.484 286 F N 3.897 123.836 119.950 -0.019 0.000 2.422 286 F HA 0.857 5.393 4.527 0.015 0.000 0.333 286 F C 0.842 176.615 175.800 -0.046 0.000 1.095 286 F CA -0.197 57.781 58.000 -0.037 0.000 1.038 286 F CB 1.957 40.922 39.000 -0.058 0.000 1.156 286 F HN 0.459 nan 8.300 nan 0.000 0.483 287 G N 0.558 109.423 108.800 0.108 0.000 2.704 287 G HA2 0.503 4.472 3.960 0.015 0.000 0.293 287 G HA3 0.503 4.472 3.960 0.015 0.000 0.293 287 G C -0.955 173.970 174.900 0.042 0.000 1.421 287 G CA -0.803 44.300 45.100 0.005 0.000 0.870 287 G HN 0.864 nan 8.290 nan 0.000 0.492 288 G N -0.495 108.287 108.800 -0.029 0.000 2.361 288 G HA2 0.519 4.488 3.960 0.015 0.000 0.260 288 G HA3 0.519 4.488 3.960 0.015 0.000 0.260 288 G C -0.103 174.852 174.900 0.092 0.000 1.261 288 G CA 0.646 45.757 45.100 0.019 0.000 0.897 288 G HN 0.858 nan 8.290 nan 0.000 0.499 289 T N 3.153 117.773 114.554 0.110 0.000 2.885 289 T HA 0.605 4.965 4.350 0.015 0.000 0.322 289 T C -2.927 171.829 174.700 0.092 0.000 1.387 289 T CA -1.100 61.087 62.100 0.146 0.000 1.041 289 T CB 2.231 71.269 68.868 0.283 0.000 1.287 289 T HN 0.287 nan 8.240 nan 0.000 0.491 290 P HA 0.416 nan 4.420 nan 0.000 0.269 290 P C -0.820 176.513 177.300 0.054 0.000 1.209 290 P CA -0.321 62.809 63.100 0.051 0.000 0.776 290 P CB 0.398 32.119 31.700 0.035 0.000 0.876 291 L N -0.095 121.158 121.223 0.049 0.000 2.671 291 L HA 0.597 4.946 4.340 0.015 0.000 0.259 291 L C -1.718 175.179 176.870 0.045 0.000 1.021 291 L CA -1.289 53.579 54.840 0.046 0.000 0.871 291 L CB 1.783 43.874 42.059 0.053 0.000 1.472 291 L HN -0.040 nan 8.230 nan 0.000 0.410 292 V N 2.799 122.737 119.914 0.040 0.000 2.370 292 V HA 0.456 4.585 4.120 0.015 0.000 0.283 292 V C 0.229 176.346 176.094 0.039 0.000 1.023 292 V CA -0.201 62.118 62.300 0.033 0.000 0.857 292 V CB 1.396 33.231 31.823 0.020 0.000 0.985 292 V HN 0.502 nan 8.190 nan 0.000 0.443 293 I N 4.739 125.330 120.570 0.035 0.000 2.307 293 I HA 0.655 4.834 4.170 0.015 0.000 0.289 293 I C 0.814 176.919 176.117 -0.020 0.000 1.021 293 I CA 0.113 61.424 61.300 0.019 0.000 1.224 293 I CB 1.274 39.300 38.000 0.043 0.000 1.376 293 I HN 0.737 nan 8.210 nan 0.000 0.470 294 G N 3.090 111.865 108.800 -0.042 0.000 3.211 294 G HA2 0.451 4.420 3.960 0.015 0.000 0.262 294 G HA3 0.451 4.420 3.960 0.015 0.000 0.262 294 G C 0.821 175.617 174.900 -0.174 0.000 1.352 294 G CA -0.219 44.830 45.100 -0.087 0.000 1.004 294 G HN 0.605 nan 8.290 nan 0.000 0.559 295 G N -1.083 107.571 108.800 -0.242 0.000 2.470 295 G HA2 -0.028 3.941 3.960 0.015 0.000 0.220 295 G HA3 -0.028 3.941 3.960 0.015 0.000 0.220 295 G C 1.520 176.217 174.900 -0.338 0.000 1.121 295 G CA 2.147 46.986 45.100 -0.434 0.000 0.766 295 G HN 1.032 nan 8.290 nan 0.000 0.553 296 T N -3.168 111.327 114.554 -0.099 0.000 3.060 296 T HA 0.490 4.849 4.350 0.015 0.000 0.249 296 T C 1.306 176.110 174.700 0.174 0.000 1.079 296 T CA 0.887 63.013 62.100 0.043 0.000 1.013 296 T CB 0.524 69.410 68.868 0.030 0.000 0.975 296 T HN 1.313 nan 8.240 nan 0.000 0.518 297 G N 1.052 109.945 108.800 0.155 0.000 2.395 297 G HA2 -0.063 3.906 3.960 0.015 0.000 0.201 297 G HA3 -0.063 3.906 3.960 0.015 0.000 0.201 297 G C -0.827 174.120 174.900 0.079 0.000 1.206 297 G CA -0.498 44.649 45.100 0.078 0.000 1.210 297 G HN 0.594 nan 8.290 nan 0.000 0.557 298 V N 3.074 123.096 119.914 0.179 0.000 2.397 298 V HA 0.324 4.453 4.120 0.015 0.000 0.262 298 V C 0.813 176.950 176.094 0.071 0.000 1.047 298 V CA 0.296 62.672 62.300 0.126 0.000 1.003 298 V CB 0.313 32.212 31.823 0.127 0.000 1.037 298 V HN 0.561 nan 8.190 nan 0.000 0.480 302 V N 3.133 123.046 119.914 -0.001 0.000 2.370 302 V HA 0.489 4.618 4.120 0.015 0.000 0.283 302 V C -0.308 175.780 176.094 -0.009 0.000 1.023 302 V CA -0.428 61.872 62.300 -0.000 0.000 0.857 302 V CB 1.220 33.032 31.823 -0.017 0.000 0.985 302 V HN 0.580 nan 8.190 nan 0.000 0.443 303 I N 4.236 124.812 120.570 0.010 0.000 2.315 303 I HA 0.348 4.527 4.170 0.015 0.000 0.291 303 I C 0.419 176.529 176.117 -0.013 0.000 1.006 303 I CA -0.162 61.136 61.300 -0.003 0.000 1.265 303 I CB 1.248 39.259 38.000 0.018 0.000 1.387 303 I HN 0.648 nan 8.210 nan 0.000 0.475 304 E N 7.550 127.683 120.200 -0.112 0.000 2.089 304 E HA 0.337 4.697 4.350 0.015 0.000 0.284 304 E C -0.805 175.697 176.600 -0.165 0.000 1.023 304 E CA -0.634 55.586 56.400 -0.300 0.000 0.819 304 E CB 0.825 30.229 29.700 -0.493 0.000 1.076 304 E HN 0.519 nan 8.360 nan 0.000 0.396 305 L N 3.885 125.100 121.223 -0.013 0.000 2.461 305 L HA 0.054 4.403 4.340 0.015 0.000 0.272 305 L C 0.575 177.477 176.870 0.053 0.000 1.197 305 L CA 0.159 55.035 54.840 0.060 0.000 0.836 305 L CB 0.505 42.587 42.059 0.037 0.000 1.105 305 L HN 0.571 nan 8.230 nan 0.000 0.477 306 Q N 3.314 123.185 119.800 0.118 0.000 2.835 306 Q HA 0.344 4.693 4.340 0.015 0.000 0.235 306 Q C -0.851 175.241 176.000 0.153 0.000 1.313 306 Q CA -0.157 55.698 55.803 0.087 0.000 1.053 306 Q CB 0.362 29.138 28.738 0.064 0.000 1.443 306 Q HN 0.445 nan 8.270 nan 0.000 0.576 307 L N 2.053 123.360 121.223 0.139 0.000 2.397 307 L HA 0.151 4.500 4.340 0.015 0.000 0.271 307 L C 0.738 177.674 176.870 0.111 0.000 1.148 307 L CA -0.613 54.322 54.840 0.159 0.000 0.825 307 L CB 0.142 42.280 42.059 0.131 0.000 1.117 307 L HN 0.554 nan 8.230 nan 0.000 0.456 308 N N 1.887 120.656 118.700 0.115 0.000 2.327 308 N HA 0.197 4.946 4.740 0.015 0.000 0.257 308 N C 0.687 176.242 175.510 0.075 0.000 1.281 308 N CA 0.017 53.114 53.050 0.079 0.000 0.942 308 N CB 0.428 38.959 38.487 0.073 0.000 1.199 308 N HN 0.600 nan 8.380 nan 0.000 0.532 309 A N -0.724 122.132 122.820 0.059 0.000 1.908 309 A HA -0.239 4.091 4.320 0.015 0.000 0.218 309 A C 1.985 179.610 177.584 0.069 0.000 1.181 309 A CA 1.853 53.924 52.037 0.057 0.000 0.627 309 A CB -1.130 17.896 19.000 0.043 0.000 0.818 309 A HN 0.903 nan 8.150 nan 0.000 0.445 310 E N -0.066 120.177 120.200 0.071 0.000 2.072 310 E HA -0.223 4.136 4.350 0.015 0.000 0.191 310 E C 1.828 178.483 176.600 0.093 0.000 0.985 310 E CA 1.331 57.777 56.400 0.076 0.000 0.801 310 E CB -0.171 29.572 29.700 0.072 0.000 0.750 310 E HN 0.745 nan 8.360 nan 0.000 0.452 311 E N 0.593 120.857 120.200 0.106 0.000 2.077 311 E HA -0.206 4.153 4.350 0.015 0.000 0.193 311 E C 2.098 178.779 176.600 0.135 0.000 0.989 311 E CA 1.209 57.682 56.400 0.122 0.000 0.800 311 E CB -0.029 29.757 29.700 0.142 0.000 0.746 311 E HN 0.060 nan 8.360 nan 0.000 0.452 312 K N 0.371 120.845 120.400 0.123 0.000 2.063 312 K HA -0.174 4.155 4.320 0.015 0.000 0.208 312 K C 2.311 179.019 176.600 0.180 0.000 1.048 312 K CA 1.954 58.324 56.287 0.139 0.000 0.928 312 K CB -0.282 32.277 32.500 0.097 0.000 0.713 312 K HN 0.253 nan 8.250 nan 0.000 0.442 313 T N -1.155 113.479 114.554 0.133 0.000 2.867 313 T HA -0.060 4.299 4.350 0.015 0.000 0.268 313 T C 1.631 176.403 174.700 0.120 0.000 1.057 313 T CA 0.742 62.915 62.100 0.123 0.000 1.136 313 T CB -0.110 68.809 68.868 0.085 0.000 0.874 313 T HN 0.041 nan 8.240 nan 0.000 0.466 314 K N 0.407 120.875 120.400 0.113 0.000 2.097 314 K HA 0.057 4.386 4.320 0.015 0.000 0.206 314 K C 1.859 178.501 176.600 0.070 0.000 1.049 314 K CA 0.908 57.242 56.287 0.077 0.000 0.933 314 K CB -0.845 31.695 32.500 0.066 0.000 0.717 314 K HN 0.482 nan 8.250 nan 0.000 0.442 315 F N 2.836 122.771 119.950 -0.025 0.000 2.102 315 F HA -0.211 4.325 4.527 0.015 0.000 0.298 315 F C 1.781 177.567 175.800 -0.023 0.000 1.105 315 F CA 1.573 59.530 58.000 -0.071 0.000 1.239 315 F CB 0.001 38.937 39.000 -0.108 0.000 0.991 315 F HN 0.038 nan 8.300 nan 0.000 0.474 316 D N 0.340 120.936 120.400 0.326 0.000 2.104 316 D HA -0.204 4.446 4.640 0.015 0.000 0.194 316 D C 2.109 178.444 176.300 0.059 0.000 0.994 316 D CA 1.731 55.900 54.000 0.281 0.000 0.830 316 D CB -0.548 40.420 40.800 0.281 0.000 0.959 316 D HN 0.452 nan 8.370 nan 0.000 0.452 317 E N 0.529 120.750 120.200 0.035 0.000 2.118 317 E HA -0.154 4.205 4.350 0.015 0.000 0.195 317 E C 2.054 178.602 176.600 -0.087 0.000 0.992 317 E CA 1.090 57.481 56.400 -0.015 0.000 0.804 317 E CB -0.047 29.652 29.700 -0.002 0.000 0.741 317 E HN 0.224 nan 8.360 nan 0.000 0.458 318 A N 0.674 123.395 122.820 -0.165 0.000 1.897 318 A HA -0.100 4.229 4.320 0.015 0.000 0.215 318 A C 2.454 179.873 177.584 -0.275 0.000 1.181 318 A CA 0.934 52.824 52.037 -0.244 0.000 0.620 318 A CB -0.424 18.356 19.000 -0.367 0.000 0.821 318 A HN 0.117 nan 8.150 nan 0.000 0.443 319 V N -0.045 119.651 119.914 -0.364 0.000 2.548 319 V HA -0.186 3.943 4.120 0.015 0.000 0.249 319 V C 3.013 178.989 176.094 -0.197 0.000 1.055 319 V CA 1.565 63.651 62.300 -0.356 0.000 1.065 319 V CB -1.130 30.315 31.823 -0.629 0.000 0.681 319 V HN 0.599 nan 8.190 nan 0.000 0.462 320 A N 0.362 123.103 122.820 -0.131 0.000 1.917 320 A HA -0.307 4.022 4.320 0.015 0.000 0.219 320 A C 2.207 179.760 177.584 -0.053 0.000 1.182 320 A CA 2.355 54.360 52.037 -0.054 0.000 0.633 320 A CB -0.479 18.512 19.000 -0.015 0.000 0.819 320 A HN 0.582 nan 8.150 nan 0.000 0.448 321 E N -0.335 119.822 120.200 -0.070 0.000 2.072 321 E HA -0.099 4.260 4.350 0.015 0.000 0.191 321 E C 1.982 178.548 176.600 -0.056 0.000 0.985 321 E CA 1.960 58.325 56.400 -0.059 0.000 0.801 321 E CB -0.723 28.939 29.700 -0.065 0.000 0.750 321 E HN 0.500 nan 8.360 nan 0.000 0.452 322 T N 0.759 115.269 114.554 -0.073 0.000 2.699 322 T HA -0.177 4.182 4.350 0.015 0.000 0.268 322 T C 1.734 176.415 174.700 -0.031 0.000 1.036 322 T CA 1.829 63.897 62.100 -0.053 0.000 1.147 322 T CB -0.211 68.617 68.868 -0.067 0.000 0.862 322 T HN 0.188 nan 8.240 nan 0.000 0.446 323 K N 0.446 120.826 120.400 -0.034 0.000 2.057 323 K HA 0.002 4.332 4.320 0.015 0.000 0.206 323 K C 2.583 179.178 176.600 -0.008 0.000 1.050 323 K CA 0.777 57.058 56.287 -0.010 0.000 0.935 323 K CB -0.137 32.360 32.500 -0.004 0.000 0.715 323 K HN 0.160 nan 8.250 nan 0.000 0.439 324 R N 0.989 121.479 120.500 -0.016 0.000 2.094 324 R HA -0.176 4.173 4.340 0.015 0.000 0.239 324 R C 2.216 178.504 176.300 -0.019 0.000 1.137 324 R CA 2.023 58.113 56.100 -0.017 0.000 0.943 324 R CB -0.188 30.099 30.300 -0.022 0.000 0.850 324 R HN 0.180 nan 8.270 nan 0.000 0.433 325 M N 0.159 119.744 119.600 -0.023 0.000 2.175 325 M HA -0.154 4.336 4.480 0.015 0.000 0.264 325 M C 2.425 178.715 176.300 -0.015 0.000 1.063 325 M CA 1.579 56.865 55.300 -0.024 0.000 1.119 325 M CB -0.239 32.346 32.600 -0.026 0.000 1.377 325 M HN 0.140 nan 8.290 nan 0.000 0.415 326 K N 0.826 121.221 120.400 -0.008 0.000 2.097 326 K HA -0.123 4.206 4.320 0.015 0.000 0.206 326 K C 1.932 178.534 176.600 0.003 0.000 1.049 326 K CA 1.410 57.698 56.287 0.002 0.000 0.933 326 K CB -0.063 32.445 32.500 0.013 0.000 0.717 326 K HN 0.270 nan 8.250 nan 0.000 0.442 327 A N 0.961 123.781 122.820 0.001 0.000 1.972 327 A HA -0.129 4.201 4.320 0.015 0.000 0.219 327 A C 1.896 179.477 177.584 -0.006 0.000 1.169 327 A CA 1.033 53.070 52.037 0.000 0.000 0.635 327 A CB -0.446 18.554 19.000 -0.000 0.000 0.810 327 A HN 0.267 nan 8.150 nan 0.000 0.446 328 L N -0.283 120.932 121.223 -0.013 0.000 2.127 328 L HA -0.077 4.272 4.340 0.015 0.000 0.211 328 L C 1.326 178.186 176.870 -0.017 0.000 1.089 328 L CA 1.029 55.856 54.840 -0.021 0.000 0.757 328 L CB -0.982 41.058 42.059 -0.032 0.000 0.899 328 L HN 0.363 nan 8.230 nan 0.000 0.434 329 I N 0.000 120.565 120.570 -0.008 0.000 2.984 329 I HA 0.000 4.179 4.170 0.015 0.000 0.288 329 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 329 I CB 0.000 38.007 38.000 0.011 0.000 1.214 329 I HN 0.000 nan 8.210 nan 0.000 0.494