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 2aa3_1_D 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 0.000 174.702 174.700 0.003 0.000 1.109 18 T CA 0.000 62.102 62.100 0.003 0.000 1.349 18 T CB 0.000 68.871 68.868 0.004 0.000 0.612 19 P HA 0.088 nan 4.420 nan 0.000 0.264 19 P C -0.109 177.199 177.300 0.014 0.000 1.139 19 P CA 0.128 63.235 63.100 0.012 0.000 0.754 19 P CB 0.343 32.052 31.700 0.015 0.000 0.737 20 K N 4.582 124.991 120.400 0.016 0.000 2.530 20 K HA 0.025 4.347 4.320 0.005 0.000 0.280 20 K C -2.133 174.483 176.600 0.026 0.000 1.004 20 K CA -0.609 55.689 56.287 0.019 0.000 1.071 20 K CB -0.517 31.994 32.500 0.019 0.000 0.876 20 K HN 0.290 nan 8.250 nan 0.000 0.487 21 P HA -0.010 nan 4.420 nan 0.000 0.268 21 P C -1.325 176.005 177.300 0.049 0.000 1.208 21 P CA 0.028 63.157 63.100 0.048 0.000 0.777 21 P CB 0.510 32.246 31.700 0.060 0.000 0.875 22 K N 2.934 123.369 120.400 0.057 0.000 2.307 22 K HA 0.476 4.799 4.320 0.005 0.000 0.263 22 K C -1.094 175.540 176.600 0.057 0.000 0.973 22 K CA -0.503 55.813 56.287 0.048 0.000 0.846 22 K CB 0.329 32.852 32.500 0.039 0.000 1.100 22 K HN 0.359 nan 8.250 nan 0.000 0.438 23 I N 4.614 125.213 120.570 0.049 0.000 2.382 23 I HA 0.231 4.404 4.170 0.005 0.000 0.286 23 I C -0.741 175.396 176.117 0.034 0.000 1.002 23 I CA -1.091 60.240 61.300 0.052 0.000 1.135 23 I CB 1.966 40.000 38.000 0.057 0.000 1.288 23 I HN 0.235 nan 8.210 nan 0.000 0.448 24 V N 7.376 127.305 119.914 0.025 0.000 2.370 24 V HA 0.363 4.486 4.120 0.005 0.000 0.283 24 V C 0.101 176.208 176.094 0.022 0.000 1.023 24 V CA -0.578 61.731 62.300 0.015 0.000 0.857 24 V CB 1.609 33.420 31.823 -0.020 0.000 0.985 24 V HN 0.468 nan 8.190 nan 0.000 0.443 25 L N 5.792 127.039 121.223 0.041 0.000 2.259 25 L HA 0.410 4.753 4.340 0.005 0.000 0.288 25 L C -0.241 176.686 176.870 0.095 0.000 1.051 25 L CA -0.513 54.355 54.840 0.047 0.000 0.824 25 L CB 1.230 43.309 42.059 0.034 0.000 1.206 25 L HN 0.363 nan 8.230 nan 0.000 0.429 26 V N 3.433 123.401 119.914 0.089 0.000 2.299 26 V HA 0.601 4.724 4.120 0.005 0.000 0.255 26 V C 0.721 176.895 176.094 0.133 0.000 1.100 26 V CA -0.175 62.234 62.300 0.182 0.000 0.938 26 V CB 0.129 32.011 31.823 0.100 0.000 1.139 26 V HN 1.006 nan 8.190 nan 0.000 0.490 27 G N 3.431 112.294 108.800 0.105 0.000 3.326 27 G HA2 -0.019 3.943 3.960 0.005 0.000 0.681 27 G HA3 -0.019 3.943 3.960 0.005 0.000 0.681 27 G C -0.259 174.629 174.900 -0.020 0.000 1.255 27 G CA -0.404 44.697 45.100 0.001 0.000 0.976 27 G HN 0.497 nan 8.290 nan 0.000 0.563 28 S N 1.234 116.893 115.700 -0.068 0.000 2.668 28 S HA 0.557 5.029 4.470 0.005 0.000 0.244 28 S C 1.277 175.828 174.600 -0.082 0.000 1.140 28 S CA 0.317 58.475 58.200 -0.070 0.000 1.134 28 S CB 0.516 63.660 63.200 -0.093 0.000 0.954 28 S HN 1.333 nan 8.310 nan 0.000 0.490 29 G N 1.473 110.227 108.800 -0.076 0.000 2.783 29 G HA2 0.275 4.237 3.960 0.005 0.000 0.182 29 G HA3 0.275 4.237 3.960 0.005 0.000 0.182 29 G C 1.119 175.941 174.900 -0.131 0.000 1.516 29 G CA -0.177 44.867 45.100 -0.094 0.000 1.079 29 G HN 0.207 nan 8.290 nan 0.000 0.573 30 M N -0.303 119.178 119.600 -0.197 0.000 2.067 30 M HA 0.039 4.522 4.480 0.005 0.000 0.260 30 M C 2.639 178.814 176.300 -0.210 0.000 1.069 30 M CA 1.194 56.241 55.300 -0.421 0.000 1.117 30 M CB -1.279 30.899 32.600 -0.703 0.000 1.334 30 M HN 0.384 nan 8.290 nan 0.000 0.407 31 I N -0.485 120.065 120.570 -0.034 0.000 2.202 31 I HA -0.185 3.988 4.170 0.005 0.000 0.242 31 I C 2.576 178.716 176.117 0.038 0.000 1.091 31 I CA 1.310 62.655 61.300 0.075 0.000 1.368 31 I CB -1.165 36.882 38.000 0.078 0.000 1.058 31 I HN 0.334 nan 8.210 nan 0.000 0.410 32 G N 0.872 109.674 108.800 0.002 0.000 2.513 32 G HA2 -0.203 3.760 3.960 0.005 0.000 0.219 32 G HA3 -0.203 3.760 3.960 0.005 0.000 0.219 32 G C 1.103 176.000 174.900 -0.004 0.000 1.160 32 G CA 0.884 45.983 45.100 -0.003 0.000 0.767 32 G HN 0.511 nan 8.290 nan 0.000 0.571 36 M N 1.018 120.644 119.600 0.044 0.000 2.080 36 M HA -0.121 4.362 4.480 0.005 0.000 0.260 36 M C 2.344 178.658 176.300 0.023 0.000 1.068 36 M CA 2.570 57.889 55.300 0.032 0.000 1.109 36 M CB -0.429 32.190 32.600 0.031 0.000 1.342 36 M HN 0.520 nan 8.290 nan 0.000 0.405 37 A N 0.135 122.965 122.820 0.016 0.000 1.877 37 A HA -0.160 4.163 4.320 0.005 0.000 0.216 37 A C 2.197 179.784 177.584 0.005 0.000 1.186 37 A CA 2.322 54.364 52.037 0.007 0.000 0.620 37 A CB -1.237 17.761 19.000 -0.004 0.000 0.822 37 A HN 0.474 nan 8.150 nan 0.000 0.443 38 T N 0.818 115.377 114.554 0.008 0.000 2.607 38 T HA -0.175 4.177 4.350 0.005 0.000 0.267 38 T C 1.824 176.526 174.700 0.004 0.000 1.049 38 T CA 1.735 63.839 62.100 0.006 0.000 1.162 38 T CB -0.531 68.345 68.868 0.014 0.000 0.863 38 T HN 0.382 nan 8.240 nan 0.000 0.424 39 L N 0.191 121.420 121.223 0.009 0.000 2.083 39 L HA -0.037 4.306 4.340 0.005 0.000 0.209 39 L C 2.526 179.401 176.870 0.008 0.000 1.083 39 L CA 1.097 55.940 54.840 0.006 0.000 0.752 39 L CB -0.691 41.374 42.059 0.009 0.000 0.899 39 L HN 0.268 nan 8.230 nan 0.000 0.433 40 I N -0.775 119.804 120.570 0.014 0.000 2.208 40 I HA -0.276 3.897 4.170 0.005 0.000 0.245 40 I C 2.444 178.568 176.117 0.012 0.000 1.097 40 I CA 1.118 62.429 61.300 0.018 0.000 1.363 40 I CB -0.278 37.736 38.000 0.023 0.000 1.051 40 I HN 0.039 nan 8.210 nan 0.000 0.413 41 V N 0.174 120.092 119.914 0.006 0.000 2.307 41 V HA -0.242 3.881 4.120 0.005 0.000 0.245 41 V C 2.506 178.598 176.094 -0.003 0.000 1.045 41 V CA 1.509 63.811 62.300 0.004 0.000 1.024 41 V CB -0.642 31.181 31.823 -0.001 0.000 0.651 41 V HN 0.423 nan 8.190 nan 0.000 0.449 42 Q N 0.464 120.257 119.800 -0.012 0.000 2.112 42 Q HA -0.242 4.101 4.340 0.005 0.000 0.206 42 Q C 2.086 178.072 176.000 -0.023 0.000 0.987 42 Q CA 1.704 57.489 55.803 -0.029 0.000 0.858 42 Q CB -0.338 28.382 28.738 -0.030 0.000 0.905 42 Q HN 0.610 nan 8.270 nan 0.000 0.420 43 K N 0.311 120.707 120.400 -0.006 0.000 2.404 43 K HA 0.020 4.343 4.320 0.005 0.000 0.194 43 K C 0.257 176.864 176.600 0.012 0.000 1.023 43 K CA -0.026 56.262 56.287 0.002 0.000 1.094 43 K CB 0.183 32.687 32.500 0.007 0.000 0.841 43 K HN 0.072 nan 8.250 nan 0.000 0.523 44 N N 1.166 119.874 118.700 0.014 0.000 2.727 44 N HA -0.193 4.550 4.740 0.005 0.000 0.249 44 N C 0.039 175.563 175.510 0.022 0.000 1.048 44 N CA 0.345 53.408 53.050 0.022 0.000 0.714 44 N CB -1.267 37.238 38.487 0.030 0.000 0.959 44 N HN 0.250 nan 8.380 nan 0.000 0.544 45 L N -1.962 119.275 121.223 0.023 0.000 2.307 45 L HA 0.312 4.654 4.340 0.005 0.000 0.211 45 L C 1.528 178.418 176.870 0.033 0.000 1.099 45 L CA 0.840 55.697 54.840 0.029 0.000 0.816 45 L CB -0.057 42.023 42.059 0.035 0.000 0.952 45 L HN 0.463 nan 8.230 nan 0.000 0.455 46 G N -1.629 107.190 108.800 0.032 0.000 2.328 46 G HA2 0.126 4.089 3.960 0.005 0.000 0.295 46 G HA3 0.126 4.089 3.960 0.005 0.000 0.295 46 G C -1.783 173.134 174.900 0.028 0.000 1.413 46 G CA -0.805 44.315 45.100 0.033 0.000 0.817 46 G HN -0.230 nan 8.290 nan 0.000 0.546 50 V N 5.609 125.534 119.914 0.019 0.000 2.350 50 V HA 0.453 4.576 4.120 0.005 0.000 0.276 50 V C 0.268 176.385 176.094 0.038 0.000 1.028 50 V CA -0.298 62.018 62.300 0.025 0.000 0.860 50 V CB 1.609 33.449 31.823 0.028 0.000 0.990 50 V HN 0.854 nan 8.190 nan 0.000 0.453 51 M N 6.286 125.900 119.600 0.023 0.000 2.261 51 M HA 0.361 4.843 4.480 0.005 0.000 0.349 51 M C -0.733 175.581 176.300 0.024 0.000 1.305 51 M CA -0.043 55.264 55.300 0.013 0.000 1.240 51 M CB 0.268 32.853 32.600 -0.024 0.000 1.394 51 M HN 0.599 nan 8.290 nan 0.000 0.438 52 F N 3.542 123.429 119.950 -0.105 0.000 2.408 52 F HA 0.481 5.010 4.527 0.004 0.000 0.344 52 F C -0.270 175.434 175.800 -0.160 0.000 1.112 52 F CA -0.045 57.861 58.000 -0.157 0.000 1.096 52 F CB 0.633 39.514 39.000 -0.198 0.000 1.129 52 F HN 0.481 nan 8.300 nan 0.000 0.486 53 D N 3.626 123.427 120.400 -1.000 0.000 2.583 53 D HA 0.116 4.759 4.640 0.005 0.000 0.248 53 D C -0.121 175.588 176.300 -0.984 0.000 1.209 53 D CA -0.430 53.090 54.000 -0.799 0.000 0.848 53 D CB 2.834 43.404 40.800 -0.383 0.000 1.431 53 D HN 0.491 nan 8.370 nan 0.000 0.436 54 V N 1.636 121.190 119.914 -0.600 0.000 2.667 54 V HA 0.005 4.128 4.120 0.005 0.000 0.252 54 V C 0.501 176.429 176.094 -0.278 0.000 1.065 54 V CA 1.006 63.071 62.300 -0.392 0.000 1.083 54 V CB 0.333 32.029 31.823 -0.212 0.000 0.692 54 V HN 0.345 nan 8.190 nan 0.000 0.468 55 V N 2.904 122.665 119.914 -0.254 0.000 2.508 55 V HA 0.192 4.315 4.120 0.005 0.000 0.281 55 V C 0.514 176.499 176.094 -0.181 0.000 1.041 55 V CA -0.439 61.757 62.300 -0.174 0.000 1.016 55 V CB 0.955 32.695 31.823 -0.139 0.000 0.984 55 V HN 0.296 nan 8.190 nan 0.000 0.478 56 K N 4.442 124.762 120.400 -0.133 0.000 2.270 56 K HA 0.239 4.562 4.320 0.005 0.000 0.276 56 K C 0.799 177.340 176.600 -0.097 0.000 1.023 56 K CA -0.035 56.181 56.287 -0.117 0.000 0.955 56 K CB 0.582 33.032 32.500 -0.083 0.000 0.975 56 K HN 0.811 nan 8.250 nan 0.000 0.471 57 N N 0.079 118.723 118.700 -0.093 0.000 2.805 57 N HA -0.284 4.458 4.740 0.005 0.000 0.216 57 N C 1.132 176.598 175.510 -0.073 0.000 0.930 57 N CA 1.803 54.811 53.050 -0.071 0.000 1.376 57 N CB -0.969 37.487 38.487 -0.053 0.000 0.939 57 N HN 0.594 nan 8.380 nan 0.000 0.583 58 M N 1.568 121.117 119.600 -0.085 0.000 2.065 58 M HA -0.048 4.435 4.480 0.005 0.000 0.259 58 M C -1.038 175.210 176.300 -0.087 0.000 1.069 58 M CA 2.469 57.720 55.300 -0.082 0.000 1.110 58 M CB -1.697 30.849 32.600 -0.089 0.000 1.328 58 M HN 0.087 nan 8.290 nan 0.000 0.405 59 P HA -0.124 nan 4.420 nan 0.000 0.218 59 P C 1.154 178.407 177.300 -0.078 0.000 1.149 59 P CA 1.435 64.473 63.100 -0.103 0.000 0.817 59 P CB -0.344 31.271 31.700 -0.142 0.000 0.785 60 Q N 0.062 119.817 119.800 -0.075 0.000 2.112 60 Q HA -0.101 4.242 4.340 0.005 0.000 0.206 60 Q C 2.496 178.466 176.000 -0.051 0.000 0.987 60 Q CA 2.245 58.013 55.803 -0.057 0.000 0.858 60 Q CB -1.590 27.118 28.738 -0.050 0.000 0.905 60 Q HN 0.320 nan 8.270 nan 0.000 0.420 61 G N 0.402 109.172 108.800 -0.049 0.000 2.394 61 G HA2 -0.225 3.737 3.960 0.005 0.000 0.214 61 G HA3 -0.225 3.737 3.960 0.005 0.000 0.214 61 G C 1.218 176.093 174.900 -0.042 0.000 1.176 61 G CA 0.546 45.623 45.100 -0.038 0.000 0.786 61 G HN 0.216 nan 8.290 nan 0.000 0.533 62 K N 0.573 120.943 120.400 -0.050 0.000 2.057 62 K HA 0.004 4.326 4.320 0.005 0.000 0.207 62 K C 2.954 179.517 176.600 -0.062 0.000 1.049 62 K CA 0.994 57.251 56.287 -0.051 0.000 0.931 62 K CB -0.239 32.228 32.500 -0.054 0.000 0.714 62 K HN 0.257 nan 8.250 nan 0.000 0.440 63 A N 1.581 124.362 122.820 -0.066 0.000 1.883 63 A HA -0.196 4.127 4.320 0.005 0.000 0.217 63 A C 2.117 179.627 177.584 -0.123 0.000 1.186 63 A CA 1.333 53.325 52.037 -0.076 0.000 0.624 63 A CB -0.657 18.307 19.000 -0.061 0.000 0.822 63 A HN 0.235 nan 8.150 nan 0.000 0.444 64 L N 0.451 121.599 121.223 -0.125 0.000 1.989 64 L HA -0.217 4.126 4.340 0.005 0.000 0.211 64 L C 2.112 178.743 176.870 -0.399 0.000 1.071 64 L CA 2.903 57.618 54.840 -0.207 0.000 0.749 64 L CB -0.798 41.214 42.059 -0.078 0.000 0.890 64 L HN 0.530 nan 8.230 nan 0.000 0.431 65 D N -1.432 118.865 120.400 -0.172 0.000 2.126 65 D HA -0.226 4.416 4.640 0.005 0.000 0.190 65 D C 1.910 178.133 176.300 -0.129 0.000 1.001 65 D CA 2.178 56.134 54.000 -0.074 0.000 0.841 65 D CB -0.264 40.534 40.800 -0.003 0.000 0.949 65 D HN 0.444 nan 8.370 nan 0.000 0.446 66 T N -0.814 113.669 114.554 -0.119 0.000 2.788 66 T HA -0.167 4.186 4.350 0.005 0.000 0.268 66 T C 2.055 176.690 174.700 -0.108 0.000 1.044 66 T CA 1.887 63.938 62.100 -0.080 0.000 1.139 66 T CB -0.590 68.245 68.868 -0.055 0.000 0.867 66 T HN 0.342 nan 8.240 nan 0.000 0.454 67 S N 1.595 117.171 115.700 -0.207 0.000 2.399 67 S HA -0.203 4.270 4.470 0.005 0.000 0.231 67 S C 1.698 176.225 174.600 -0.122 0.000 1.022 67 S CA 1.243 59.337 58.200 -0.176 0.000 0.983 67 S CB -0.789 62.285 63.200 -0.209 0.000 0.803 67 S HN 0.735 nan 8.310 nan 0.000 0.480 68 H N 1.822 120.897 119.070 0.009 0.000 2.491 68 H HA 0.034 4.592 4.556 0.004 0.000 0.290 68 H C 2.562 177.899 175.328 0.015 0.000 1.050 68 H CA 1.110 57.165 56.048 0.012 0.000 1.309 68 H CB -0.160 29.607 29.762 0.009 0.000 1.392 68 H HN 0.699 nan 8.280 nan 0.000 0.554 69 S N 0.421 116.172 115.700 0.085 0.000 2.515 69 S HA -0.127 4.346 4.470 0.005 0.000 0.231 69 S C 1.751 176.376 174.600 0.041 0.000 0.987 69 S CA 0.503 58.735 58.200 0.052 0.000 0.936 69 S CB -0.098 63.116 63.200 0.024 0.000 0.766 69 S HN 0.407 nan 8.310 nan 0.000 0.528 70 N N 1.857 120.584 118.700 0.045 0.000 2.137 70 N HA -0.099 4.644 4.740 0.005 0.000 0.190 70 N C 1.702 177.262 175.510 0.084 0.000 1.017 70 N CA 1.603 54.686 53.050 0.054 0.000 0.859 70 N CB -0.586 37.931 38.487 0.049 0.000 1.002 70 N HN 0.367 nan 8.380 nan 0.000 0.428 71 V N 1.605 121.575 119.914 0.093 0.000 2.233 71 V HA -0.196 3.927 4.120 0.005 0.000 0.247 71 V C 1.683 177.867 176.094 0.149 0.000 1.050 71 V CA 1.377 63.743 62.300 0.111 0.000 1.010 71 V CB -0.442 31.435 31.823 0.090 0.000 0.637 71 V HN 0.218 nan 8.190 nan 0.000 0.444 72 M N 0.204 119.861 119.600 0.095 0.000 2.868 72 M HA -0.027 4.455 4.480 0.005 0.000 0.200 72 M C -0.400 175.871 176.300 -0.049 0.000 1.098 72 M CA 1.054 56.390 55.300 0.059 0.000 1.072 72 M CB -0.850 31.759 32.600 0.015 0.000 1.794 72 M HN 0.469 nan 8.290 nan 0.000 0.477 73 Y N -3.657 116.651 120.300 0.014 0.000 3.167 73 Y HA 0.327 4.879 4.550 0.004 0.000 0.257 73 Y C 0.308 176.215 175.900 0.012 0.000 1.041 73 Y CA -1.229 56.878 58.100 0.012 0.000 1.250 73 Y CB -0.791 37.675 38.460 0.010 0.000 1.274 73 Y HN -0.047 nan 8.280 nan 0.000 0.651 74 S N 0.839 116.622 115.700 0.138 0.000 2.747 74 S HA 0.580 5.053 4.470 0.005 0.000 0.300 74 S C -0.187 174.451 174.600 0.063 0.000 1.121 74 S CA -0.591 57.657 58.200 0.081 0.000 0.995 74 S CB 1.690 64.917 63.200 0.046 0.000 1.113 74 S HN 0.259 nan 8.310 nan 0.000 0.547 75 N N 0.792 119.519 118.700 0.045 0.000 2.697 75 N HA 0.283 5.026 4.740 0.005 0.000 0.253 75 N C -1.901 173.625 175.510 0.026 0.000 1.604 75 N CA -0.191 52.880 53.050 0.036 0.000 0.772 75 N CB 0.103 38.610 38.487 0.033 0.000 1.267 75 N HN 0.451 nan 8.380 nan 0.000 0.510 76 C N 1.698 121.011 119.300 0.023 0.000 2.303 76 C HA 0.451 4.914 4.460 0.005 0.000 0.326 76 C C 0.483 175.478 174.990 0.009 0.000 1.285 76 C CA -0.904 58.123 59.018 0.016 0.000 1.675 76 C CB 0.209 27.957 27.740 0.015 0.000 2.289 76 C HN 0.360 nan 8.230 nan 0.000 0.512 77 K N 2.031 122.436 120.400 0.008 0.000 2.368 77 K HA 0.438 4.761 4.320 0.005 0.000 0.282 77 K C -0.732 175.864 176.600 -0.006 0.000 1.035 77 K CA 0.043 56.330 56.287 0.001 0.000 0.973 77 K CB 0.602 33.105 32.500 0.005 0.000 0.957 77 K HN 0.488 nan 8.250 nan 0.000 0.474 78 V N 3.248 123.149 119.914 -0.021 0.000 2.409 78 V HA 0.257 4.379 4.120 0.005 0.000 0.290 78 V C -0.128 175.944 176.094 -0.036 0.000 1.017 78 V CA -0.867 61.416 62.300 -0.029 0.000 0.841 78 V CB 1.245 33.042 31.823 -0.043 0.000 1.003 78 V HN 0.954 nan 8.190 nan 0.000 0.426 79 T N 1.339 115.880 114.554 -0.022 0.000 2.908 79 T HA 0.846 5.199 4.350 0.005 0.000 0.290 79 T C 0.115 174.802 174.700 -0.021 0.000 1.034 79 T CA -0.478 61.608 62.100 -0.022 0.000 1.010 79 T CB 2.127 70.990 68.868 -0.010 0.000 1.068 79 T HN 0.825 nan 8.240 nan 0.000 0.481 80 G N -0.103 108.679 108.800 -0.030 0.000 2.434 80 G HA2 0.614 4.576 3.960 0.005 0.000 0.330 80 G HA3 0.614 4.576 3.960 0.005 0.000 0.330 80 G C -0.793 174.088 174.900 -0.031 0.000 1.155 80 G CA -0.608 44.469 45.100 -0.039 0.000 0.917 80 G HN 0.934 nan 8.290 nan 0.000 0.493 84 S N -0.382 115.431 115.700 0.188 0.000 2.478 84 S HA 0.340 4.812 4.470 0.005 0.000 0.312 84 S C 0.392 175.017 174.600 0.042 0.000 1.094 84 S CA -0.469 57.825 58.200 0.158 0.000 1.081 84 S CB 0.670 63.911 63.200 0.069 0.000 1.007 84 S HN 0.242 nan 8.310 nan 0.000 0.475 85 Y N 2.683 122.888 120.300 -0.158 0.000 2.483 85 Y HA -0.095 4.458 4.550 0.004 0.000 0.291 85 Y C 1.635 177.322 175.900 -0.354 0.000 1.143 85 Y CA 1.002 58.746 58.100 -0.593 0.000 1.289 85 Y CB -0.027 37.764 38.460 -1.114 0.000 0.983 85 Y HN 0.637 nan 8.280 nan 0.000 0.556 86 D N -0.202 120.179 120.400 -0.032 0.000 2.218 86 D HA -0.165 4.477 4.640 0.005 0.000 0.204 86 D C 1.324 177.612 176.300 -0.021 0.000 0.976 86 D CA 1.247 55.248 54.000 0.001 0.000 0.853 86 D CB -0.290 40.526 40.800 0.026 0.000 0.939 86 D HN 0.343 nan 8.370 nan 0.000 0.481 87 D N -0.152 120.220 120.400 -0.048 0.000 2.392 87 D HA -0.035 4.608 4.640 0.005 0.000 0.228 87 D C 1.834 178.096 176.300 -0.062 0.000 1.003 87 D CA 0.111 54.089 54.000 -0.038 0.000 0.917 87 D CB 0.100 40.894 40.800 -0.010 0.000 0.890 87 D HN 0.306 nan 8.370 nan 0.000 0.532 88 L N 0.296 121.463 121.223 -0.093 0.000 2.376 88 L HA -0.033 4.310 4.340 0.005 0.000 0.219 88 L C 1.325 178.184 176.870 -0.019 0.000 1.133 88 L CA 0.270 55.067 54.840 -0.071 0.000 0.816 88 L CB -0.099 41.916 42.059 -0.073 0.000 0.933 88 L HN -0.180 nan 8.230 nan 0.000 0.449 89 K N 0.923 121.319 120.400 -0.007 0.000 2.437 89 K HA 0.019 4.341 4.320 0.005 0.000 0.277 89 K C 0.984 177.592 176.600 0.014 0.000 1.073 89 K CA 0.871 57.164 56.287 0.009 0.000 1.105 89 K CB -0.014 32.493 32.500 0.012 0.000 0.881 89 K HN 0.291 nan 8.250 nan 0.000 0.475 90 G N 2.261 111.073 108.800 0.021 0.000 2.143 90 G HA2 -0.299 3.663 3.960 0.005 0.000 0.249 90 G HA3 -0.299 3.663 3.960 0.005 0.000 0.249 90 G C 0.125 175.047 174.900 0.036 0.000 0.981 90 G CA 0.063 45.181 45.100 0.029 0.000 0.665 90 G HN 0.909 nan 8.290 nan 0.000 0.528 91 A N 0.178 123.017 122.820 0.032 0.000 2.524 91 A HA 0.485 4.808 4.320 0.005 0.000 0.250 91 A C 1.260 178.884 177.584 0.068 0.000 1.078 91 A CA 0.904 52.965 52.037 0.040 0.000 0.761 91 A CB 0.266 19.279 19.000 0.021 0.000 1.012 91 A HN 0.300 nan 8.150 nan 0.000 0.500 92 D N 0.954 121.410 120.400 0.094 0.000 2.213 92 D HA 0.062 4.705 4.640 0.005 0.000 0.205 92 D C 0.018 176.425 176.300 0.178 0.000 0.961 92 D CA 1.385 55.478 54.000 0.154 0.000 0.853 92 D CB 0.304 41.206 40.800 0.170 0.000 0.967 92 D HN 0.274 nan 8.370 nan 0.000 0.496 93 V N 1.067 121.056 119.914 0.126 0.000 2.808 93 V HA 0.278 4.401 4.120 0.005 0.000 0.308 93 V C -0.555 175.561 176.094 0.038 0.000 1.099 93 V CA -0.769 61.589 62.300 0.097 0.000 0.920 93 V CB 3.021 34.939 31.823 0.159 0.000 1.014 93 V HN -0.261 nan 8.190 nan 0.000 0.425 94 V N 5.838 125.742 119.914 -0.016 0.000 2.483 94 V HA 0.579 4.702 4.120 0.005 0.000 0.297 94 V C -0.570 175.495 176.094 -0.049 0.000 1.027 94 V CA -0.413 61.870 62.300 -0.028 0.000 0.855 94 V CB 1.849 33.649 31.823 -0.038 0.000 0.995 94 V HN 0.707 nan 8.190 nan 0.000 0.424 95 I N 4.820 125.377 120.570 -0.021 0.000 2.389 95 I HA 0.476 4.648 4.170 0.005 0.000 0.288 95 I C -0.530 175.581 176.117 -0.010 0.000 0.999 95 I CA -0.751 60.534 61.300 -0.025 0.000 1.129 95 I CB 2.077 40.077 38.000 -0.001 0.000 1.288 95 I HN 0.287 nan 8.210 nan 0.000 0.444 96 V N 5.113 125.015 119.914 -0.020 0.000 2.311 96 V HA 0.236 4.359 4.120 0.005 0.000 0.275 96 V C 0.846 176.940 176.094 0.001 0.000 1.022 96 V CA -0.245 62.055 62.300 0.000 0.000 0.830 96 V CB 1.025 32.845 31.823 -0.005 0.000 1.012 96 V HN 0.936 nan 8.190 nan 0.000 0.452 97 T N 0.868 115.430 114.554 0.013 0.000 3.040 97 T HA 0.342 4.695 4.350 0.005 0.000 0.266 97 T C 0.825 175.529 174.700 0.007 0.000 1.005 97 T CA 0.439 62.546 62.100 0.013 0.000 0.906 97 T CB 0.431 69.308 68.868 0.016 0.000 1.082 97 T HN 0.729 nan 8.240 nan 0.000 0.531 98 A N 0.593 123.417 122.820 0.007 0.000 2.548 98 A HA 0.615 4.938 4.320 0.005 0.000 0.247 98 A C 1.241 178.788 177.584 -0.061 0.000 1.067 98 A CA 0.457 52.480 52.037 -0.024 0.000 0.757 98 A CB -0.348 18.668 19.000 0.027 0.000 0.996 98 A HN 0.705 nan 8.150 nan 0.000 0.504 99 G N 0.691 109.400 108.800 -0.152 0.000 3.302 99 G HA2 0.533 4.496 3.960 0.005 0.000 0.137 99 G HA3 0.533 4.496 3.960 0.005 0.000 0.137 99 G C 0.043 174.441 174.900 -0.837 0.000 1.353 99 G CA 0.323 45.302 45.100 -0.202 0.000 0.965 99 G HN 1.122 nan 8.290 nan 0.000 0.564 100 F N -1.783 118.171 119.950 0.007 0.000 2.186 100 F HA 0.191 4.721 4.527 0.005 0.000 0.318 100 F C 0.843 176.660 175.800 0.029 0.000 0.946 100 F CA 0.138 58.144 58.000 0.011 0.000 0.911 100 F CB -0.092 38.908 39.000 0.001 0.000 4.129 100 F HN 0.878 nan 8.300 nan 0.000 0.140 101 T N -3.103 111.609 114.554 0.264 0.000 3.384 101 T HA 0.209 4.562 4.350 0.005 0.000 0.269 101 T C -0.536 174.277 174.700 0.188 0.000 0.852 101 T CA 0.564 62.788 62.100 0.207 0.000 0.813 101 T CB -0.031 68.960 68.868 0.206 0.000 1.220 101 T HN 1.111 nan 8.240 nan 0.000 0.742 102 K N 1.074 121.543 120.400 0.115 0.000 2.128 102 K HA 0.737 5.060 4.320 0.005 0.000 0.254 102 K C 0.026 176.571 176.600 -0.092 0.000 0.872 102 K CA -0.265 56.040 56.287 0.029 0.000 0.733 102 K CB 0.165 32.794 32.500 0.215 0.000 1.521 102 K HN 0.199 nan 8.250 nan 0.000 0.406 106 E N -0.589 119.679 120.200 0.113 0.000 2.490 106 E HA 0.038 4.391 4.350 0.005 0.000 0.209 106 E C -0.179 176.504 176.600 0.138 0.000 0.971 106 E CA -0.654 55.801 56.400 0.093 0.000 0.988 106 E CB 0.062 29.791 29.700 0.049 0.000 1.029 106 E HN 0.156 nan 8.360 nan 0.000 0.496 107 W N 2.685 123.979 121.300 -0.010 0.000 2.637 107 W HA -0.202 4.461 4.660 0.004 0.000 0.314 107 W C 0.561 177.072 176.519 -0.013 0.000 0.827 107 W CA 1.663 59.003 57.345 -0.009 0.000 0.921 107 W CB 0.119 29.578 29.460 -0.001 0.000 1.028 107 W HN 0.245 nan 8.180 nan 0.000 0.522 108 N N 1.676 120.122 118.700 -0.423 0.000 3.313 108 N HA 0.423 5.166 4.740 0.005 0.000 0.257 108 N C -1.429 173.785 175.510 -0.493 0.000 1.427 108 N CA -0.039 52.781 53.050 -0.382 0.000 0.967 108 N CB 0.517 38.902 38.487 -0.169 0.000 3.255 108 N HN 0.433 nan 8.380 nan 0.000 0.507 109 R N -0.038 120.283 120.500 -0.298 0.000 4.106 109 R HA 0.458 4.801 4.340 0.005 0.000 0.252 109 R C -1.983 174.221 176.300 -0.160 0.000 0.977 109 R CA -0.723 55.226 56.100 -0.252 0.000 1.118 109 R CB 0.340 30.480 30.300 -0.267 0.000 1.237 109 R HN 0.352 nan 8.270 nan 0.000 0.587 110 D N -0.459 119.861 120.400 -0.133 0.000 2.946 110 D HA 0.203 4.846 4.640 0.005 0.000 0.337 110 D C -0.116 176.135 176.300 -0.080 0.000 1.332 110 D CA -0.182 53.759 54.000 -0.098 0.000 0.935 110 D CB 1.061 41.813 40.800 -0.080 0.000 1.440 110 D HN 0.530 nan 8.370 nan 0.000 0.540 111 D N 0.007 120.368 120.400 -0.065 0.000 3.452 111 D HA -0.299 4.344 4.640 0.005 0.000 0.542 111 D C 1.818 178.090 176.300 -0.047 0.000 0.583 111 D CA 2.123 56.091 54.000 -0.053 0.000 1.188 111 D CB -0.687 40.076 40.800 -0.062 0.000 0.258 111 D HN 0.448 nan 8.370 nan 0.000 0.209 112 L N -0.033 121.153 121.223 -0.062 0.000 4.947 112 L HA -0.306 4.037 4.340 0.005 0.000 0.453 112 L C 2.012 178.893 176.870 0.019 0.000 0.993 112 L CA 1.703 56.515 54.840 -0.047 0.000 0.831 112 L CB -0.664 41.326 42.059 -0.115 0.000 1.437 112 L HN 0.433 nan 8.230 nan 0.000 1.039 113 L N -0.530 120.691 121.223 -0.002 0.000 2.131 113 L HA -0.114 4.228 4.340 0.005 0.000 0.210 113 L C -0.340 176.544 176.870 0.024 0.000 1.092 113 L CA 1.761 56.607 54.840 0.009 0.000 0.759 113 L CB -1.376 40.678 42.059 -0.008 0.000 0.903 113 L HN 0.397 nan 8.230 nan 0.000 0.435 114 P HA -0.081 nan 4.420 nan 0.000 0.222 114 P C 1.943 179.268 177.300 0.041 0.000 1.157 114 P CA 0.942 64.058 63.100 0.025 0.000 0.816 114 P CB 0.239 31.948 31.700 0.015 0.000 0.813 115 L N -0.174 121.090 121.223 0.069 0.000 2.046 115 L HA -0.147 4.196 4.340 0.005 0.000 0.208 115 L C 2.315 179.251 176.870 0.110 0.000 1.077 115 L CA 1.499 56.408 54.840 0.114 0.000 0.747 115 L CB -0.917 41.269 42.059 0.213 0.000 0.896 115 L HN -0.034 nan 8.230 nan 0.000 0.432 116 N N -0.191 118.583 118.700 0.122 0.000 2.188 116 N HA -0.192 4.550 4.740 0.005 0.000 0.184 116 N C 1.540 177.077 175.510 0.045 0.000 1.018 116 N CA 1.107 54.209 53.050 0.087 0.000 0.858 116 N CB -0.569 37.978 38.487 0.101 0.000 0.989 116 N HN 0.382 nan 8.380 nan 0.000 0.426 117 N N 0.763 119.488 118.700 0.041 0.000 2.149 117 N HA -0.136 4.607 4.740 0.005 0.000 0.188 117 N C 1.175 176.683 175.510 -0.003 0.000 1.019 117 N CA 0.844 53.916 53.050 0.037 0.000 0.857 117 N CB 0.190 38.704 38.487 0.046 0.000 0.997 117 N HN 0.027 nan 8.380 nan 0.000 0.426 118 K N 0.909 121.303 120.400 -0.011 0.000 2.148 118 K HA -0.035 4.287 4.320 0.005 0.000 0.204 118 K C 2.006 178.579 176.600 -0.045 0.000 1.050 118 K CA 0.487 56.747 56.287 -0.045 0.000 0.942 118 K CB -0.242 32.247 32.500 -0.019 0.000 0.724 118 K HN 0.397 nan 8.250 nan 0.000 0.446 119 I N 0.863 121.426 120.570 -0.011 0.000 2.226 119 I HA -0.259 3.913 4.170 0.005 0.000 0.245 119 I C 2.215 178.331 176.117 -0.002 0.000 1.100 119 I CA 1.013 62.314 61.300 0.002 0.000 1.374 119 I CB -0.261 37.736 38.000 -0.003 0.000 1.057 119 I HN 0.060 nan 8.210 nan 0.000 0.413 120 M N -0.046 119.555 119.600 0.001 0.000 2.296 120 M HA -0.109 4.374 4.480 0.005 0.000 0.265 120 M C 2.380 178.673 176.300 -0.013 0.000 1.064 120 M CA 1.623 56.939 55.300 0.027 0.000 1.109 120 M CB -0.833 31.814 32.600 0.077 0.000 1.396 120 M HN 0.254 nan 8.290 nan 0.000 0.430 121 I N -0.115 120.345 120.570 -0.184 0.000 2.202 121 I HA -0.287 3.886 4.170 0.005 0.000 0.242 121 I C 2.562 178.516 176.117 -0.272 0.000 1.091 121 I CA 1.368 62.386 61.300 -0.471 0.000 1.368 121 I CB -0.344 37.328 38.000 -0.548 0.000 1.058 121 I HN 0.398 nan 8.210 nan 0.000 0.410 122 E N 1.548 121.634 120.200 -0.189 0.000 2.028 122 E HA -0.200 4.153 4.350 0.005 0.000 0.191 122 E C 2.377 178.856 176.600 -0.202 0.000 0.988 122 E CA 1.212 57.496 56.400 -0.193 0.000 0.799 122 E CB -0.011 29.624 29.700 -0.109 0.000 0.755 122 E HN 0.377 nan 8.360 nan 0.000 0.447 123 I N 1.066 121.572 120.570 -0.106 0.000 2.118 123 I HA -0.267 3.905 4.170 0.005 0.000 0.241 123 I C 2.620 178.711 176.117 -0.044 0.000 1.070 123 I CA 1.427 62.703 61.300 -0.039 0.000 1.327 123 I CB -0.803 37.241 38.000 0.073 0.000 1.034 123 I HN 0.299 nan 8.210 nan 0.000 0.405 124 G N 0.519 109.296 108.800 -0.039 0.000 2.476 124 G HA2 -0.254 3.709 3.960 0.005 0.000 0.218 124 G HA3 -0.254 3.709 3.960 0.005 0.000 0.218 124 G C 1.705 176.566 174.900 -0.065 0.000 1.164 124 G CA 1.032 46.123 45.100 -0.014 0.000 0.768 124 G HN 0.528 nan 8.290 nan 0.000 0.560 125 G N -0.053 108.653 108.800 -0.156 0.000 2.440 125 G HA2 -0.204 3.759 3.960 0.005 0.000 0.218 125 G HA3 -0.204 3.759 3.960 0.005 0.000 0.218 125 G C 1.533 176.275 174.900 -0.262 0.000 1.154 125 G CA 1.270 46.229 45.100 -0.235 0.000 0.767 125 G HN 0.603 nan 8.290 nan 0.000 0.552 126 H N 0.109 119.058 119.070 -0.202 0.000 2.353 126 H HA 0.047 4.606 4.556 0.005 0.000 0.300 126 H C 2.611 177.879 175.328 -0.099 0.000 1.090 126 H CA 1.254 57.193 56.048 -0.183 0.000 1.327 126 H CB -0.033 29.538 29.762 -0.317 0.000 1.383 126 H HN 0.327 nan 8.280 nan 0.000 0.508 127 I N 0.642 121.229 120.570 0.028 0.000 2.163 127 I HA -0.297 3.875 4.170 0.005 0.000 0.243 127 I C 2.490 178.607 176.117 0.001 0.000 1.085 127 I CA 1.355 62.662 61.300 0.012 0.000 1.347 127 I CB -0.269 37.733 38.000 0.004 0.000 1.044 127 I HN 0.195 nan 8.210 nan 0.000 0.408 128 K N 0.711 121.098 120.400 -0.021 0.000 2.074 128 K HA -0.249 4.074 4.320 0.005 0.000 0.209 128 K C 2.083 178.671 176.600 -0.021 0.000 1.048 128 K CA 1.707 57.978 56.287 -0.026 0.000 0.926 128 K CB -0.100 32.371 32.500 -0.048 0.000 0.713 128 K HN 0.297 nan 8.250 nan 0.000 0.444 129 N N 0.097 118.780 118.700 -0.028 0.000 2.173 129 N HA -0.052 4.691 4.740 0.005 0.000 0.184 129 N C 1.714 177.230 175.510 0.009 0.000 1.025 129 N CA 1.060 54.100 53.050 -0.017 0.000 0.852 129 N CB 0.191 38.658 38.487 -0.033 0.000 0.998 129 N HN 0.151 nan 8.380 nan 0.000 0.427 130 L N -0.364 120.873 121.223 0.025 0.000 2.537 130 L HA 0.244 4.587 4.340 0.005 0.000 0.224 130 L C 0.379 177.263 176.870 0.024 0.000 1.065 130 L CA -0.071 54.786 54.840 0.029 0.000 0.860 130 L CB 0.518 42.602 42.059 0.042 0.000 1.086 130 L HN 0.184 nan 8.230 nan 0.000 0.482 131 C N -2.814 116.499 119.300 0.023 0.000 2.782 131 C HA 0.368 4.831 4.460 0.005 0.000 0.328 131 C C 0.861 175.869 174.990 0.029 0.000 1.145 131 C CA -1.355 57.679 59.018 0.027 0.000 1.358 131 C CB 0.521 28.275 27.740 0.023 0.000 1.841 131 C HN 0.535 nan 8.230 nan 0.000 0.477 132 N N 0.638 119.373 118.700 0.059 0.000 2.231 132 N HA -0.267 4.476 4.740 0.005 0.000 0.232 132 N C 0.718 176.293 175.510 0.108 0.000 1.357 132 N CA 1.087 54.187 53.050 0.084 0.000 0.795 132 N CB -0.282 38.253 38.487 0.080 0.000 1.266 132 N HN 1.139 nan 8.380 nan 0.000 0.616 133 A N 0.255 123.125 122.820 0.083 0.000 2.386 133 A HA 0.345 4.668 4.320 0.005 0.000 0.248 133 A C -0.013 177.614 177.584 0.071 0.000 1.082 133 A CA -0.245 51.841 52.037 0.082 0.000 0.789 133 A CB 0.213 19.236 19.000 0.039 0.000 1.025 133 A HN 0.242 nan 8.150 nan 0.000 0.490 134 F N 2.844 122.681 119.950 -0.188 0.000 2.420 134 F HA 0.495 5.025 4.527 0.004 0.000 0.352 134 F C -0.313 175.353 175.800 -0.224 0.000 1.108 134 F CA -1.015 56.757 58.000 -0.379 0.000 1.162 134 F CB 0.580 38.900 39.000 -1.133 0.000 1.118 134 F HN 0.300 nan 8.300 nan 0.000 0.510 135 I N 7.910 128.028 120.570 -0.753 0.000 2.404 135 I HA 0.379 4.552 4.170 0.005 0.000 0.293 135 I C -0.387 175.378 176.117 -0.586 0.000 0.992 135 I CA -0.810 60.207 61.300 -0.472 0.000 1.149 135 I CB 1.416 39.271 38.000 -0.242 0.000 1.315 135 I HN 0.480 nan 8.210 nan 0.000 0.446 136 I N 5.961 126.326 120.570 -0.343 0.000 2.418 136 I HA 0.403 4.576 4.170 0.005 0.000 0.287 136 I C -0.436 175.599 176.117 -0.136 0.000 1.008 136 I CA -0.794 60.361 61.300 -0.242 0.000 1.104 136 I CB 2.269 40.180 38.000 -0.148 0.000 1.264 136 I HN 0.141 nan 8.210 nan 0.000 0.438 137 V N 7.080 126.924 119.914 -0.118 0.000 2.435 137 V HA 0.298 4.420 4.120 0.005 0.000 0.290 137 V C 0.518 176.574 176.094 -0.064 0.000 1.030 137 V CA -0.330 61.920 62.300 -0.084 0.000 0.881 137 V CB 1.800 33.563 31.823 -0.100 0.000 0.983 137 V HN 0.624 nan 8.190 nan 0.000 0.445 138 V N 1.805 121.694 119.914 -0.041 0.000 3.484 138 V HA 0.041 4.164 4.120 0.005 0.000 0.252 138 V C 1.045 177.136 176.094 -0.004 0.000 1.282 138 V CA 0.408 62.690 62.300 -0.030 0.000 1.104 138 V CB 0.593 32.406 31.823 -0.016 0.000 0.868 138 V HN 0.922 nan 8.190 nan 0.000 0.457 139 T N 3.008 117.563 114.554 0.003 0.000 2.866 139 T HA 0.035 4.388 4.350 0.005 0.000 0.293 139 T C 0.178 174.892 174.700 0.023 0.000 1.005 139 T CA 0.489 62.602 62.100 0.022 0.000 1.162 139 T CB -0.054 68.823 68.868 0.015 0.000 0.968 139 T HN 0.225 nan 8.240 nan 0.000 0.530 140 N N 3.857 122.582 118.700 0.042 0.000 2.515 140 N HA 0.303 5.046 4.740 0.005 0.000 0.279 140 N C -2.360 173.155 175.510 0.010 0.000 1.164 140 N CA -1.796 51.274 53.050 0.034 0.000 0.982 140 N CB 0.829 39.339 38.487 0.038 0.000 1.170 140 N HN 0.367 nan 8.380 nan 0.000 0.474 141 P HA -0.003 nan 4.420 nan 0.000 0.271 141 P C 1.017 178.319 177.300 0.002 0.000 1.226 141 P CA -0.086 63.011 63.100 -0.006 0.000 0.765 141 P CB 1.010 32.691 31.700 -0.032 0.000 0.835 142 V N 3.640 123.576 119.914 0.037 0.000 2.343 142 V HA -0.201 3.922 4.120 0.005 0.000 0.247 142 V C 1.669 177.744 176.094 -0.031 0.000 1.051 142 V CA 2.057 64.361 62.300 0.006 0.000 1.036 142 V CB -0.662 31.168 31.823 0.011 0.000 0.654 142 V HN 0.497 nan 8.190 nan 0.000 0.451 143 D N -0.690 119.705 120.400 -0.009 0.000 2.312 143 D HA -0.084 4.559 4.640 0.005 0.000 0.211 143 D C 2.025 178.292 176.300 -0.054 0.000 0.964 143 D CA 1.301 55.294 54.000 -0.011 0.000 0.877 143 D CB 0.280 41.082 40.800 0.004 0.000 0.924 143 D HN 0.461 nan 8.370 nan 0.000 0.515 144 V N 1.146 121.024 119.914 -0.059 0.000 2.331 144 V HA -0.156 3.967 4.120 0.005 0.000 0.242 144 V C 2.473 178.500 176.094 -0.112 0.000 1.034 144 V CA 0.853 63.113 62.300 -0.068 0.000 1.027 144 V CB -0.244 31.556 31.823 -0.038 0.000 0.667 144 V HN 0.120 nan 8.190 nan 0.000 0.457 145 M N -0.177 119.369 119.600 -0.091 0.000 2.202 145 M HA -0.116 4.367 4.480 0.005 0.000 0.262 145 M C 2.319 178.527 176.300 -0.154 0.000 1.063 145 M CA 1.473 56.722 55.300 -0.085 0.000 1.097 145 M CB -1.199 31.374 32.600 -0.045 0.000 1.382 145 M HN 0.342 nan 8.290 nan 0.000 0.413 146 V N -0.027 119.733 119.914 -0.257 0.000 2.379 146 V HA -0.268 3.855 4.120 0.005 0.000 0.245 146 V C 2.310 177.988 176.094 -0.693 0.000 1.044 146 V CA 2.060 64.111 62.300 -0.416 0.000 1.036 146 V CB -0.357 31.216 31.823 -0.416 0.000 0.664 146 V HN 0.561 nan 8.190 nan 0.000 0.453 147 Q N -0.996 118.274 119.800 -0.884 0.000 2.124 147 Q HA -0.210 4.133 4.340 0.005 0.000 0.202 147 Q C 2.140 178.017 176.000 -0.204 0.000 0.977 147 Q CA 1.960 57.362 55.803 -0.668 0.000 0.850 147 Q CB -0.082 28.484 28.738 -0.286 0.000 0.901 147 Q HN 0.548 nan 8.270 nan 0.000 0.429 148 L N 0.514 121.623 121.223 -0.189 0.000 1.989 148 L HA -0.207 4.136 4.340 0.005 0.000 0.211 148 L C 2.259 179.062 176.870 -0.111 0.000 1.071 148 L CA 1.609 56.366 54.840 -0.138 0.000 0.749 148 L CB -1.147 40.903 42.059 -0.014 0.000 0.890 148 L HN 0.353 nan 8.230 nan 0.000 0.431 149 L N -1.816 119.383 121.223 -0.041 0.000 2.046 149 L HA -0.281 4.061 4.340 0.005 0.000 0.208 149 L C 2.545 179.419 176.870 0.006 0.000 1.077 149 L CA 1.205 56.048 54.840 0.006 0.000 0.747 149 L CB -0.366 41.683 42.059 -0.017 0.000 0.896 149 L HN 0.266 nan 8.230 nan 0.000 0.432 150 F N 1.294 121.134 119.950 -0.184 0.000 2.091 150 F HA -0.294 4.235 4.527 0.004 0.000 0.299 150 F C 2.296 178.038 175.800 -0.096 0.000 1.103 150 F CA 2.110 60.048 58.000 -0.103 0.000 1.228 150 F CB -0.333 38.633 39.000 -0.057 0.000 0.984 150 F HN 0.126 nan 8.300 nan 0.000 0.477 151 E N -1.087 118.875 120.200 -0.397 0.000 2.047 151 E HA -0.220 4.133 4.350 0.005 0.000 0.191 151 E C 2.004 178.334 176.600 -0.450 0.000 0.987 151 E CA 1.788 57.847 56.400 -0.567 0.000 0.799 151 E CB -0.376 28.991 29.700 -0.555 0.000 0.752 151 E HN 0.644 nan 8.360 nan 0.000 0.449 152 H N -0.651 118.331 119.070 -0.146 0.000 2.470 152 H HA 0.003 4.561 4.556 0.004 0.000 0.289 152 H C 2.317 177.577 175.328 -0.114 0.000 1.033 152 H CA 1.185 57.161 56.048 -0.119 0.000 1.331 152 H CB 0.224 29.929 29.762 -0.095 0.000 1.414 152 H HN 0.110 nan 8.280 nan 0.000 0.545 153 S N -0.623 115.074 115.700 -0.006 0.000 2.470 153 S HA 0.086 4.559 4.470 0.005 0.000 0.225 153 S C 2.009 176.583 174.600 -0.043 0.000 1.006 153 S CA 0.348 58.540 58.200 -0.015 0.000 0.934 153 S CB 0.021 63.225 63.200 0.007 0.000 0.778 153 S HN 0.617 nan 8.310 nan 0.000 0.517 154 G N 1.430 110.166 108.800 -0.108 0.000 2.168 154 G HA2 -0.279 3.683 3.960 0.005 0.000 0.257 154 G HA3 -0.279 3.683 3.960 0.005 0.000 0.257 154 G C 0.240 175.118 174.900 -0.036 0.000 0.997 154 G CA 0.370 45.397 45.100 -0.122 0.000 0.708 154 G HN 1.557 nan 8.290 nan 0.000 0.520 155 V N -2.155 117.784 119.914 0.041 0.000 2.924 155 V HA 0.648 4.771 4.120 0.005 0.000 0.305 155 V C -0.957 175.273 176.094 0.227 0.000 1.073 155 V CA -1.982 60.390 62.300 0.120 0.000 1.098 155 V CB 0.578 32.473 31.823 0.121 0.000 1.000 155 V HN 0.109 nan 8.190 nan 0.000 0.484 156 P HA 0.158 nan 4.420 nan 0.000 0.269 156 P C 0.417 177.878 177.300 0.268 0.000 1.217 156 P CA -0.275 62.960 63.100 0.225 0.000 0.783 156 P CB 0.284 32.071 31.700 0.146 0.000 0.898 157 K N 1.486 122.017 120.400 0.218 0.000 2.362 157 K HA -0.101 4.222 4.320 0.005 0.000 0.200 157 K C 0.921 177.498 176.600 -0.039 0.000 1.046 157 K CA 1.167 57.436 56.287 -0.031 0.000 0.952 157 K CB -0.519 31.896 32.500 -0.142 0.000 0.753 157 K HN 0.343 nan 8.250 nan 0.000 0.466 158 N N 0.957 119.692 118.700 0.058 0.000 2.336 158 N HA -0.025 4.718 4.740 0.005 0.000 0.189 158 N C 0.320 175.949 175.510 0.199 0.000 1.113 158 N CA 0.138 53.244 53.050 0.094 0.000 0.858 158 N CB 0.392 38.933 38.487 0.090 0.000 0.970 158 N HN 0.085 nan 8.380 nan 0.000 0.471 159 K N 0.556 121.059 120.400 0.171 0.000 2.438 159 K HA 0.335 4.658 4.320 0.005 0.000 0.205 159 K C -0.322 176.217 176.600 -0.101 0.000 1.033 159 K CA -0.195 56.211 56.287 0.197 0.000 1.089 159 K CB 1.160 33.770 32.500 0.183 0.000 0.857 159 K HN 0.258 nan 8.250 nan 0.000 0.522 160 I N 1.216 121.719 120.570 -0.112 0.000 2.610 160 I HA 0.385 4.558 4.170 0.005 0.000 0.289 160 I C -1.473 174.586 176.117 -0.096 0.000 1.163 160 I CA -1.013 60.166 61.300 -0.202 0.000 1.044 160 I CB 1.363 39.355 38.000 -0.014 0.000 1.251 160 I HN 0.002 nan 8.210 nan 0.000 0.424 161 I N 3.713 124.174 120.570 -0.182 0.000 3.074 161 I HA 0.916 5.088 4.170 0.005 0.000 0.310 161 I C -0.474 175.614 176.117 -0.050 0.000 1.153 161 I CA -0.931 60.353 61.300 -0.027 0.000 0.993 161 I CB 2.120 40.122 38.000 0.004 0.000 1.237 161 I HN 0.562 nan 8.210 nan 0.000 0.443 162 G N 2.473 111.281 108.800 0.014 0.000 2.420 162 G HA2 0.570 4.533 3.960 0.005 0.000 0.331 162 G HA3 0.570 4.533 3.960 0.005 0.000 0.331 162 G C -1.226 173.655 174.900 -0.032 0.000 1.168 162 G CA -0.783 44.302 45.100 -0.025 0.000 0.936 162 G HN 0.650 nan 8.290 nan 0.000 0.479 163 L N 2.357 123.539 121.223 -0.068 0.000 2.455 163 L HA 0.578 4.921 4.340 0.005 0.000 0.272 163 L C 0.935 177.705 176.870 -0.166 0.000 1.174 163 L CA 1.695 56.474 54.840 -0.102 0.000 0.869 163 L CB 0.928 42.915 42.059 -0.119 0.000 1.130 163 L HN 0.727 nan 8.230 nan 0.000 0.474 164 G N 2.508 111.223 108.800 -0.142 0.000 3.962 164 G HA2 0.070 4.032 3.960 0.005 0.000 0.147 164 G HA3 0.070 4.032 3.960 0.005 0.000 0.147 164 G C 0.860 175.722 174.900 -0.062 0.000 1.294 164 G CA 0.262 45.259 45.100 -0.172 0.000 1.011 164 G HN 0.849 nan 8.290 nan 0.000 0.432 165 G N 1.008 109.796 108.800 -0.020 0.000 2.432 165 G HA2 -0.003 3.960 3.960 0.005 0.000 0.219 165 G HA3 -0.003 3.960 3.960 0.005 0.000 0.219 165 G C 1.730 176.625 174.900 -0.008 0.000 1.135 165 G CA 1.883 46.980 45.100 -0.006 0.000 0.767 165 G HN 0.486 nan 8.290 nan 0.000 0.550 166 V N 0.663 120.569 119.914 -0.014 0.000 2.343 166 V HA -0.149 3.974 4.120 0.005 0.000 0.247 166 V C 2.643 178.725 176.094 -0.019 0.000 1.051 166 V CA 1.711 64.004 62.300 -0.010 0.000 1.036 166 V CB -0.474 31.347 31.823 -0.005 0.000 0.654 166 V HN 0.379 nan 8.190 nan 0.000 0.451 167 L N 0.348 121.550 121.223 -0.034 0.000 2.023 167 L HA -0.107 4.235 4.340 0.005 0.000 0.205 167 L C 2.152 179.021 176.870 -0.002 0.000 1.073 167 L CA 2.039 56.860 54.840 -0.032 0.000 0.745 167 L CB -0.972 41.052 42.059 -0.059 0.000 0.900 167 L HN 0.278 nan 8.230 nan 0.000 0.435 168 D N -0.621 119.797 120.400 0.031 0.000 2.123 168 D HA -0.191 4.452 4.640 0.005 0.000 0.196 168 D C 2.133 178.443 176.300 0.016 0.000 0.992 168 D CA 2.143 56.177 54.000 0.056 0.000 0.833 168 D CB -0.438 40.414 40.800 0.086 0.000 0.954 168 D HN 0.583 nan 8.370 nan 0.000 0.455 169 T N -0.963 113.592 114.554 0.003 0.000 2.951 169 T HA -0.120 4.233 4.350 0.005 0.000 0.268 169 T C 2.065 176.762 174.700 -0.006 0.000 1.073 169 T CA 1.545 63.645 62.100 0.000 0.000 1.134 169 T CB -0.313 68.557 68.868 0.003 0.000 0.884 169 T HN 0.127 nan 8.240 nan 0.000 0.479 170 S N 1.837 117.525 115.700 -0.020 0.000 2.382 170 S HA -0.124 4.349 4.470 0.005 0.000 0.228 170 S C 2.226 176.776 174.600 -0.084 0.000 1.027 170 S CA 0.704 58.882 58.200 -0.038 0.000 0.991 170 S CB -0.448 62.721 63.200 -0.051 0.000 0.823 170 S HN 0.530 nan 8.310 nan 0.000 0.469 171 R N 0.373 120.799 120.500 -0.124 0.000 2.075 171 R HA 0.174 4.517 4.340 0.005 0.000 0.232 171 R C 2.401 178.523 176.300 -0.297 0.000 1.126 171 R CA 1.252 57.160 56.100 -0.319 0.000 0.963 171 R CB -0.701 29.520 30.300 -0.131 0.000 0.858 171 R HN 0.424 nan 8.270 nan 0.000 0.435 172 L N 1.381 122.594 121.223 -0.017 0.000 2.005 172 L HA -0.135 4.208 4.340 0.005 0.000 0.207 172 L C 1.555 178.469 176.870 0.075 0.000 1.072 172 L CA 1.892 56.804 54.840 0.120 0.000 0.744 172 L CB -0.406 41.716 42.059 0.106 0.000 0.895 172 L HN -0.036 nan 8.230 nan 0.000 0.433 173 K N -1.442 118.975 120.400 0.028 0.000 2.034 173 K HA -0.294 4.029 4.320 0.005 0.000 0.214 173 K C 2.164 178.753 176.600 -0.019 0.000 1.051 173 K CA 2.358 58.652 56.287 0.011 0.000 0.931 173 K CB -0.725 31.783 32.500 0.015 0.000 0.715 173 K HN 0.360 nan 8.250 nan 0.000 0.446 174 Y N 0.414 120.618 120.300 -0.160 0.000 2.128 174 Y HA -0.299 4.253 4.550 0.005 0.000 0.284 174 Y C 1.937 177.777 175.900 -0.100 0.000 1.154 174 Y CA 1.634 59.620 58.100 -0.190 0.000 1.149 174 Y CB -0.380 37.889 38.460 -0.318 0.000 0.976 174 Y HN 0.127 nan 8.280 nan 0.000 0.505 175 Y N -0.889 119.437 120.300 0.043 0.000 2.242 175 Y HA -0.235 4.318 4.550 0.005 0.000 0.291 175 Y C 2.451 178.295 175.900 -0.093 0.000 1.137 175 Y CA 1.035 59.124 58.100 -0.017 0.000 1.181 175 Y CB -0.283 38.221 38.460 0.073 0.000 0.989 175 Y HN 0.087 nan 8.280 nan 0.000 0.527 176 I N -0.241 120.374 120.570 0.075 0.000 2.252 176 I HA -0.311 3.862 4.170 0.005 0.000 0.245 176 I C 2.645 178.694 176.117 -0.113 0.000 1.102 176 I CA 1.523 62.816 61.300 -0.012 0.000 1.385 176 I CB -0.470 37.526 38.000 -0.007 0.000 1.064 176 I HN 0.246 nan 8.210 nan 0.000 0.414 177 S N 0.440 116.039 115.700 -0.168 0.000 2.383 177 S HA -0.239 4.234 4.470 0.005 0.000 0.229 177 S C 1.987 176.448 174.600 -0.232 0.000 1.030 177 S CA 0.977 59.049 58.200 -0.214 0.000 1.002 177 S CB -0.320 62.738 63.200 -0.236 0.000 0.829 177 S HN 0.376 nan 8.310 nan 0.000 0.467 178 Q N 1.183 120.805 119.800 -0.297 0.000 2.172 178 Q HA 0.127 4.469 4.340 0.005 0.000 0.200 178 Q C 2.120 178.055 176.000 -0.108 0.000 0.964 178 Q CA 1.435 57.105 55.803 -0.222 0.000 0.855 178 Q CB -0.524 28.069 28.738 -0.241 0.000 0.918 178 Q HN 0.602 nan 8.270 nan 0.000 0.444 179 K N 0.713 121.063 120.400 -0.084 0.000 2.103 179 K HA 0.013 4.336 4.320 0.005 0.000 0.204 179 K C 1.704 178.269 176.600 -0.058 0.000 1.052 179 K CA 0.880 57.135 56.287 -0.053 0.000 0.945 179 K CB -0.098 32.379 32.500 -0.038 0.000 0.722 179 K HN 0.159 nan 8.250 nan 0.000 0.443 180 L N 0.430 121.596 121.223 -0.095 0.000 2.592 180 L HA 0.119 4.462 4.340 0.005 0.000 0.227 180 L C -0.234 176.596 176.870 -0.066 0.000 1.127 180 L CA -0.066 54.717 54.840 -0.095 0.000 0.884 180 L CB -0.299 41.627 42.059 -0.221 0.000 1.065 180 L HN 0.259 nan 8.230 nan 0.000 0.457 181 N N 0.792 119.448 118.700 -0.074 0.000 2.756 181 N HA -0.130 4.613 4.740 0.005 0.000 0.248 181 N C -0.396 175.086 175.510 -0.047 0.000 1.062 181 N CA 0.969 53.988 53.050 -0.053 0.000 0.696 181 N CB -1.460 37.013 38.487 -0.022 0.000 0.946 181 N HN 0.319 nan 8.380 nan 0.000 0.548 182 V N -3.927 115.942 119.914 -0.076 0.000 3.113 182 V HA 0.555 4.678 4.120 0.005 0.000 0.316 182 V C 1.144 177.199 176.094 -0.064 0.000 1.125 182 V CA -1.289 60.976 62.300 -0.059 0.000 1.026 182 V CB 2.058 33.835 31.823 -0.077 0.000 1.080 182 V HN 0.292 nan 8.190 nan 0.000 0.444 183 C N 3.965 123.244 119.300 -0.035 0.000 2.590 183 C HA 0.266 4.729 4.460 0.005 0.000 0.411 183 C C -0.334 174.636 174.990 -0.033 0.000 1.420 183 C CA -0.067 58.938 59.018 -0.021 0.000 1.643 183 C CB 0.081 27.819 27.740 -0.003 0.000 2.528 183 C HN 0.913 nan 8.230 nan 0.000 0.606 184 P HA -0.176 nan 4.420 nan 0.000 0.216 184 P C 1.637 178.940 177.300 0.005 0.000 1.154 184 P CA 1.663 64.757 63.100 -0.010 0.000 0.865 184 P CB -0.084 31.691 31.700 0.125 0.000 0.789 185 R N -0.711 119.799 120.500 0.017 0.000 2.235 185 R HA -0.073 4.270 4.340 0.005 0.000 0.213 185 R C 1.095 177.399 176.300 0.007 0.000 1.059 185 R CA 0.771 56.880 56.100 0.015 0.000 0.997 185 R CB -0.397 29.914 30.300 0.018 0.000 0.884 185 R HN 0.097 nan 8.270 nan 0.000 0.462 186 D N -0.093 120.305 120.400 -0.003 0.000 2.350 186 D HA -0.049 4.594 4.640 0.005 0.000 0.216 186 D C -0.007 176.281 176.300 -0.020 0.000 0.968 186 D CA 0.584 54.581 54.000 -0.006 0.000 0.894 186 D CB 0.225 41.020 40.800 -0.009 0.000 0.909 186 D HN -0.035 nan 8.370 nan 0.000 0.520 187 V N 1.282 121.177 119.914 -0.031 0.000 2.461 187 V HA 0.154 4.276 4.120 0.005 0.000 0.275 187 V C 0.320 176.418 176.094 0.007 0.000 1.047 187 V CA -0.582 61.700 62.300 -0.031 0.000 0.955 187 V CB 1.081 32.874 31.823 -0.050 0.000 0.988 187 V HN -0.032 nan 8.190 nan 0.000 0.471 188 N N 2.297 121.013 118.700 0.026 0.000 2.370 188 N HA 0.820 5.563 4.740 0.005 0.000 0.303 188 N C -0.774 174.778 175.510 0.070 0.000 1.103 188 N CA -0.295 52.784 53.050 0.048 0.000 0.848 188 N CB 1.713 40.235 38.487 0.058 0.000 1.235 188 N HN 0.893 nan 8.380 nan 0.000 0.496 189 A N 2.186 125.049 122.820 0.071 0.000 2.604 189 A HA 0.558 4.881 4.320 0.005 0.000 0.295 189 A C -1.876 175.739 177.584 0.052 0.000 1.067 189 A CA -0.533 51.554 52.037 0.083 0.000 0.683 189 A CB 1.002 20.046 19.000 0.073 0.000 1.281 189 A HN 0.552 nan 8.150 nan 0.000 0.407 190 L N 1.760 123.007 121.223 0.040 0.000 2.356 190 L HA 0.660 5.003 4.340 0.005 0.000 0.277 190 L C -0.994 175.839 176.870 -0.061 0.000 0.996 190 L CA -0.265 54.559 54.840 -0.028 0.000 0.822 190 L CB 1.773 43.768 42.059 -0.106 0.000 1.256 190 L HN 0.620 nan 8.230 nan 0.000 0.413 191 I N 4.210 124.742 120.570 -0.064 0.000 2.466 191 I HA 0.582 4.755 4.170 0.005 0.000 0.289 191 I C -0.251 175.820 176.117 -0.076 0.000 1.026 191 I CA -0.756 60.492 61.300 -0.086 0.000 1.078 191 I CB 2.104 40.056 38.000 -0.080 0.000 1.249 191 I HN 0.365 nan 8.210 nan 0.000 0.429 192 V N 2.068 121.922 119.914 -0.099 0.000 3.119 192 V HA 1.009 5.132 4.120 0.005 0.000 0.311 192 V C 0.568 176.509 176.094 -0.255 0.000 1.259 192 V CA 0.297 62.532 62.300 -0.107 0.000 1.067 192 V CB 0.988 32.793 31.823 -0.029 0.000 1.123 192 V HN 0.969 nan 8.190 nan 0.000 0.463 193 G N 0.052 108.552 108.800 -0.502 0.000 5.353 193 G HA2 0.215 4.178 3.960 0.005 0.000 0.283 193 G HA3 0.215 4.178 3.960 0.005 0.000 0.283 193 G C 0.392 174.941 174.900 -0.584 0.000 1.457 193 G CA 0.616 45.092 45.100 -1.040 0.000 0.951 193 G HN 2.628 nan 8.290 nan 0.000 0.731 194 A N -1.004 121.613 122.820 -0.339 0.000 2.594 194 A HA 0.671 4.994 4.320 0.005 0.000 0.295 194 A C -0.829 176.708 177.584 -0.078 0.000 1.071 194 A CA 0.576 52.502 52.037 -0.185 0.000 0.685 194 A CB 1.219 20.103 19.000 -0.194 0.000 1.285 194 A HN 1.827 nan 8.150 nan 0.000 0.405 195 H N 0.230 119.239 119.070 -0.101 0.000 2.646 195 H HA 0.571 5.130 4.556 0.005 0.000 0.325 195 H C 0.590 175.883 175.328 -0.058 0.000 1.075 195 H CA 1.396 57.406 56.048 -0.064 0.000 1.421 195 H CB 0.700 30.440 29.762 -0.037 0.000 1.461 195 H HN 1.903 nan 8.280 nan 0.000 0.525 196 G N 3.765 112.257 108.800 -0.514 0.000 2.343 196 G HA2 -0.218 3.744 3.960 0.005 0.000 0.465 196 G HA3 -0.218 3.744 3.960 0.005 0.000 0.465 196 G C 0.196 174.969 174.900 -0.213 0.000 1.282 196 G CA -0.329 44.541 45.100 -0.383 0.000 0.996 196 G HN 0.564 nan 8.290 nan 0.000 0.521 197 N N -0.018 118.596 118.700 -0.143 0.000 2.334 197 N HA -0.084 4.659 4.740 0.005 0.000 0.187 197 N C 1.759 177.218 175.510 -0.085 0.000 1.016 197 N CA 1.209 54.207 53.050 -0.087 0.000 0.879 197 N CB -0.027 38.425 38.487 -0.058 0.000 0.965 197 N HN 0.452 nan 8.380 nan 0.000 0.438 198 K N 0.883 121.219 120.400 -0.107 0.000 2.444 198 K HA 0.098 4.421 4.320 0.005 0.000 0.193 198 K C 0.624 177.144 176.600 -0.133 0.000 1.024 198 K CA -0.158 56.063 56.287 -0.110 0.000 1.077 198 K CB -0.330 32.098 32.500 -0.121 0.000 0.833 198 K HN 0.466 nan 8.250 nan 0.000 0.517 199 M N 0.109 119.629 119.600 -0.133 0.000 2.261 199 M HA 0.017 4.500 4.480 0.005 0.000 0.350 199 M C -0.083 176.134 176.300 -0.138 0.000 1.343 199 M CA 0.374 55.591 55.300 -0.139 0.000 1.003 199 M CB 0.003 32.540 32.600 -0.105 0.000 1.848 199 M HN -0.358 nan 8.290 nan 0.000 0.456 200 V N 5.827 125.649 119.914 -0.152 0.000 2.372 200 V HA 0.205 4.328 4.120 0.005 0.000 0.261 200 V C 0.027 176.034 176.094 -0.144 0.000 1.055 200 V CA -0.450 61.778 62.300 -0.119 0.000 0.930 200 V CB 0.271 32.048 31.823 -0.076 0.000 1.031 200 V HN 0.708 nan 8.190 nan 0.000 0.479 201 L N 6.646 127.736 121.223 -0.220 0.000 2.295 201 L HA 0.355 4.698 4.340 0.005 0.000 0.288 201 L C 0.093 176.804 176.870 -0.265 0.000 1.079 201 L CA 0.391 54.978 54.840 -0.421 0.000 0.830 201 L CB 0.726 42.216 42.059 -0.947 0.000 1.200 201 L HN 0.505 nan 8.230 nan 0.000 0.438 202 L N 4.834 126.000 121.223 -0.095 0.000 2.358 202 L HA 0.212 4.555 4.340 0.005 0.000 0.274 202 L C 1.639 178.667 176.870 0.264 0.000 1.136 202 L CA -0.226 54.689 54.840 0.125 0.000 0.970 202 L CB 0.276 42.425 42.059 0.150 0.000 1.314 202 L HN 0.669 nan 8.230 nan 0.000 0.427 203 K N 2.410 123.030 120.400 0.367 0.000 2.113 203 K HA -0.232 4.090 4.320 0.005 0.000 0.208 203 K C 2.058 178.825 176.600 0.279 0.000 1.047 203 K CA 1.614 58.187 56.287 0.476 0.000 0.928 203 K CB 0.095 32.850 32.500 0.426 0.000 0.716 203 K HN 0.490 nan 8.250 nan 0.000 0.446 204 R N -0.528 120.105 120.500 0.222 0.000 2.148 204 R HA -0.132 4.211 4.340 0.005 0.000 0.227 204 R C 0.816 177.111 176.300 -0.009 0.000 1.103 204 R CA 1.303 57.445 56.100 0.070 0.000 0.983 204 R CB -0.047 30.250 30.300 -0.006 0.000 0.874 204 R HN 0.244 nan 8.270 nan 0.000 0.451 205 Y N 0.194 120.553 120.300 0.099 0.000 2.537 205 Y HA 0.278 4.831 4.550 0.005 0.000 0.303 205 Y C -0.071 175.880 175.900 0.084 0.000 1.176 205 Y CA -0.227 57.922 58.100 0.082 0.000 1.273 205 Y CB 0.253 38.756 38.460 0.071 0.000 1.110 205 Y HN -0.052 nan 8.280 nan 0.000 0.518 206 I N 0.914 121.607 120.570 0.204 0.000 2.385 206 I HA 0.325 4.498 4.170 0.005 0.000 0.294 206 I C 0.169 176.356 176.117 0.117 0.000 0.988 206 I CA -0.467 60.929 61.300 0.160 0.000 1.265 206 I CB 1.448 39.553 38.000 0.175 0.000 1.388 206 I HN 0.046 nan 8.210 nan 0.000 0.480 207 T N 1.741 116.349 114.554 0.091 0.000 2.896 207 T HA 0.595 4.948 4.350 0.005 0.000 0.297 207 T C 0.003 174.723 174.700 0.033 0.000 1.108 207 T CA -0.624 61.528 62.100 0.086 0.000 1.004 207 T CB 2.331 71.253 68.868 0.090 0.000 1.159 207 T HN 0.215 nan 8.240 nan 0.000 0.499 208 V N -0.017 119.919 119.914 0.038 0.000 3.431 208 V HA 0.245 4.368 4.120 0.005 0.000 0.255 208 V C -1.494 174.643 176.094 0.071 0.000 1.403 208 V CA -0.364 61.890 62.300 -0.077 0.000 1.101 208 V CB -0.732 30.769 31.823 -0.537 0.000 0.891 208 V HN 0.665 nan 8.190 nan 0.000 0.446 209 P HA -0.065 nan 4.420 nan 0.000 0.314 209 P C 0.886 178.330 177.300 0.241 0.000 1.376 209 P CA 0.563 63.744 63.100 0.135 0.000 0.821 209 P CB 0.050 31.791 31.700 0.068 0.000 1.691 210 Q N -1.055 118.829 119.800 0.140 0.000 1.953 210 Q HA -0.371 3.972 4.340 0.005 0.000 0.150 210 Q C 1.517 177.556 176.000 0.065 0.000 1.568 210 Q CA 2.736 58.589 55.803 0.083 0.000 1.370 210 Q CB -1.900 26.864 28.738 0.043 0.000 1.438 210 Q HN 0.608 nan 8.270 nan 0.000 0.795 211 E N -1.525 118.705 120.200 0.049 0.000 2.153 211 E HA -0.132 4.221 4.350 0.005 0.000 0.194 211 E C 1.511 178.003 176.600 -0.180 0.000 0.988 211 E CA 1.304 57.643 56.400 -0.102 0.000 0.811 211 E CB -0.223 29.344 29.700 -0.222 0.000 0.746 211 E HN 0.536 nan 8.360 nan 0.000 0.466 212 F N 0.412 120.360 119.950 -0.004 0.000 2.335 212 F HA 0.028 4.558 4.527 0.005 0.000 0.296 212 F C 2.099 177.892 175.800 -0.010 0.000 1.091 212 F CA 0.385 58.381 58.000 -0.006 0.000 1.399 212 F CB -0.205 38.793 39.000 -0.003 0.000 1.067 212 F HN -0.067 nan 8.300 nan 0.000 0.520 213 I N 0.279 120.948 120.570 0.164 0.000 2.142 213 I HA -0.329 3.844 4.170 0.005 0.000 0.240 213 I C 2.072 178.210 176.117 0.034 0.000 1.078 213 I CA 1.206 62.552 61.300 0.076 0.000 1.343 213 I CB -0.504 37.525 38.000 0.049 0.000 1.046 213 I HN 0.089 nan 8.210 nan 0.000 0.405 214 N N 1.037 119.744 118.700 0.012 0.000 2.104 214 N HA -0.179 4.564 4.740 0.005 0.000 0.190 214 N C 1.360 176.856 175.510 -0.023 0.000 1.024 214 N CA 1.271 54.313 53.050 -0.014 0.000 0.853 214 N CB -0.663 37.804 38.487 -0.032 0.000 1.008 214 N HN 0.325 nan 8.380 nan 0.000 0.424 215 N N 1.249 119.927 118.700 -0.036 0.000 2.521 215 N HA 0.019 4.762 4.740 0.005 0.000 0.188 215 N C -0.230 175.281 175.510 0.001 0.000 1.146 215 N CA 0.202 53.230 53.050 -0.037 0.000 0.893 215 N CB 0.135 38.572 38.487 -0.085 0.000 0.975 215 N HN 0.302 nan 8.380 nan 0.000 0.451 219 I N 2.108 122.719 120.570 0.069 0.000 2.752 219 I HA 0.304 4.477 4.170 0.005 0.000 0.295 219 I C -0.840 175.286 176.117 0.017 0.000 1.219 219 I CA -0.481 60.836 61.300 0.029 0.000 1.030 219 I CB 2.287 40.296 38.000 0.014 0.000 1.259 219 I HN 0.174 nan 8.210 nan 0.000 0.423 220 T N 0.962 115.510 114.554 -0.009 0.000 2.927 220 T HA 0.321 4.674 4.350 0.005 0.000 0.281 220 T C 0.576 175.250 174.700 -0.045 0.000 0.998 220 T CA -0.618 61.470 62.100 -0.019 0.000 1.019 220 T CB 1.445 70.300 68.868 -0.021 0.000 1.061 220 T HN 0.539 nan 8.240 nan 0.000 0.518 221 D N 0.772 121.145 120.400 -0.046 0.000 2.178 221 D HA -0.106 4.537 4.640 0.005 0.000 0.201 221 D C 1.866 178.107 176.300 -0.099 0.000 0.980 221 D CA 1.616 55.571 54.000 -0.074 0.000 0.842 221 D CB 0.055 40.825 40.800 -0.051 0.000 0.948 221 D HN 0.894 nan 8.370 nan 0.000 0.472 222 E N 1.107 121.266 120.200 -0.070 0.000 2.158 222 E HA -0.012 4.341 4.350 0.005 0.000 0.191 222 E C 0.851 177.406 176.600 -0.076 0.000 0.982 222 E CA 0.390 56.751 56.400 -0.066 0.000 0.823 222 E CB -0.337 29.338 29.700 -0.041 0.000 0.766 222 E HN 0.230 nan 8.360 nan 0.000 0.468 226 E N 2.095 122.088 120.200 -0.346 0.000 2.107 226 E HA -0.014 4.339 4.350 0.005 0.000 0.191 226 E C 2.049 178.610 176.600 -0.065 0.000 0.982 226 E CA 2.092 58.351 56.400 -0.235 0.000 0.809 226 E CB -0.463 29.167 29.700 -0.116 0.000 0.756 226 E HN 0.538 nan 8.360 nan 0.000 0.459 227 G N 0.752 109.512 108.800 -0.066 0.000 2.418 227 G HA2 -0.231 3.731 3.960 0.005 0.000 0.217 227 G HA3 -0.231 3.731 3.960 0.005 0.000 0.217 227 G C 1.694 176.586 174.900 -0.013 0.000 1.158 227 G CA 1.010 46.089 45.100 -0.034 0.000 0.771 227 G HN 0.336 nan 8.290 nan 0.000 0.545 228 I N -0.177 120.392 120.570 -0.003 0.000 2.252 228 I HA -0.072 4.101 4.170 0.005 0.000 0.245 228 I C 2.422 178.711 176.117 0.286 0.000 1.102 228 I CA 0.481 61.831 61.300 0.083 0.000 1.385 228 I CB -0.205 37.869 38.000 0.124 0.000 1.064 228 I HN 0.003 nan 8.210 nan 0.000 0.414 229 F N 1.313 121.293 119.950 0.049 0.000 2.091 229 F HA -0.311 4.219 4.527 0.005 0.000 0.299 229 F C 2.381 178.207 175.800 0.044 0.000 1.103 229 F CA 1.883 59.917 58.000 0.057 0.000 1.228 229 F CB -1.251 37.776 39.000 0.044 0.000 0.984 229 F HN 0.222 nan 8.300 nan 0.000 0.477 230 D N -0.307 120.227 120.400 0.224 0.000 2.117 230 D HA -0.183 4.460 4.640 0.005 0.000 0.197 230 D C 2.418 178.764 176.300 0.076 0.000 0.987 230 D CA 1.201 55.270 54.000 0.115 0.000 0.829 230 D CB -0.165 40.674 40.800 0.066 0.000 0.961 230 D HN 0.101 nan 8.370 nan 0.000 0.460 231 R N -0.700 119.826 120.500 0.042 0.000 2.120 231 R HA -0.089 4.253 4.340 0.005 0.000 0.234 231 R C 1.830 178.197 176.300 0.111 0.000 1.123 231 R CA 1.629 57.710 56.100 -0.032 0.000 0.975 231 R CB -0.231 29.899 30.300 -0.284 0.000 0.866 231 R HN 0.194 nan 8.270 nan 0.000 0.446 232 T N 0.254 114.937 114.554 0.215 0.000 2.737 232 T HA -0.084 4.269 4.350 0.005 0.000 0.265 232 T C 1.841 176.625 174.700 0.141 0.000 1.038 232 T CA 1.394 63.651 62.100 0.262 0.000 1.144 232 T CB -0.153 68.846 68.868 0.220 0.000 0.866 232 T HN 0.018 nan 8.240 nan 0.000 0.434 233 V N 2.218 122.185 119.914 0.089 0.000 2.332 233 V HA -0.191 3.932 4.120 0.005 0.000 0.248 233 V C 1.665 177.793 176.094 0.057 0.000 1.055 233 V CA 1.847 64.173 62.300 0.044 0.000 1.038 233 V CB -0.685 31.153 31.823 0.026 0.000 0.651 233 V HN 0.511 nan 8.190 nan 0.000 0.450 234 N N -1.177 117.564 118.700 0.069 0.000 2.270 234 N HA 0.009 4.752 4.740 0.005 0.000 0.198 234 N C 1.425 176.977 175.510 0.069 0.000 1.117 234 N CA 0.367 53.456 53.050 0.065 0.000 0.845 234 N CB 0.226 38.741 38.487 0.046 0.000 0.980 234 N HN 0.302 nan 8.380 nan 0.000 0.486 235 T N 0.371 114.986 114.554 0.101 0.000 2.653 235 T HA -0.259 4.094 4.350 0.005 0.000 0.268 235 T C 2.084 176.811 174.700 0.045 0.000 1.035 235 T CA 1.630 63.795 62.100 0.109 0.000 1.154 235 T CB -0.307 68.672 68.868 0.185 0.000 0.862 235 T HN 0.418 nan 8.240 nan 0.000 0.441 236 A N 1.055 123.910 122.820 0.057 0.000 1.883 236 A HA -0.048 4.275 4.320 0.005 0.000 0.217 236 A C 2.214 179.661 177.584 -0.230 0.000 1.186 236 A CA 1.282 53.304 52.037 -0.026 0.000 0.624 236 A CB -0.848 18.256 19.000 0.172 0.000 0.822 236 A HN 0.354 nan 8.150 nan 0.000 0.444 237 L N -0.008 121.167 121.223 -0.080 0.000 2.012 237 L HA -0.198 4.145 4.340 0.005 0.000 0.210 237 L C 2.433 179.228 176.870 -0.125 0.000 1.073 237 L CA 2.376 57.157 54.840 -0.099 0.000 0.748 237 L CB -0.990 41.112 42.059 0.071 0.000 0.891 237 L HN 0.670 nan 8.230 nan 0.000 0.431 238 E N -0.409 119.752 120.200 -0.064 0.000 2.070 238 E HA -0.255 4.098 4.350 0.005 0.000 0.197 238 E C 2.320 178.870 176.600 -0.084 0.000 1.004 238 E CA 1.649 58.017 56.400 -0.054 0.000 0.805 238 E CB -0.140 29.549 29.700 -0.018 0.000 0.744 238 E HN 0.509 nan 8.360 nan 0.000 0.451 239 I N 0.150 120.655 120.570 -0.109 0.000 2.202 239 I HA -0.244 3.929 4.170 0.005 0.000 0.242 239 I C 2.437 178.444 176.117 -0.182 0.000 1.091 239 I CA 0.641 61.867 61.300 -0.125 0.000 1.368 239 I CB -0.150 37.779 38.000 -0.119 0.000 1.058 239 I HN 0.057 nan 8.210 nan 0.000 0.410 240 V N 1.342 121.066 119.914 -0.317 0.000 2.343 240 V HA -0.277 3.846 4.120 0.005 0.000 0.247 240 V C 2.048 178.003 176.094 -0.232 0.000 1.051 240 V CA 1.916 63.975 62.300 -0.401 0.000 1.036 240 V CB -0.804 30.488 31.823 -0.885 0.000 0.654 240 V HN 0.465 nan 8.190 nan 0.000 0.451 241 N N 0.067 118.662 118.700 -0.175 0.000 2.381 241 N HA -0.050 4.692 4.740 0.005 0.000 0.182 241 N C 1.374 176.841 175.510 -0.072 0.000 1.025 241 N CA 0.969 53.962 53.050 -0.094 0.000 0.888 241 N CB -0.263 38.188 38.487 -0.060 0.000 0.965 241 N HN 0.418 nan 8.380 nan 0.000 0.438 242 L N 0.242 121.417 121.223 -0.079 0.000 2.627 242 L HA 0.107 4.450 4.340 0.005 0.000 0.232 242 L C -0.130 176.710 176.870 -0.050 0.000 1.150 242 L CA -0.074 54.733 54.840 -0.055 0.000 0.917 242 L CB 0.015 42.045 42.059 -0.048 0.000 1.104 242 L HN -0.080 nan 8.230 nan 0.000 0.445 243 L N -1.212 119.974 121.223 -0.062 0.000 4.192 243 L HA -0.210 4.133 4.340 0.005 0.000 0.403 243 L C 0.253 177.102 176.870 -0.033 0.000 1.163 243 L CA 1.182 55.995 54.840 -0.044 0.000 0.937 243 L CB -2.481 39.563 42.059 -0.025 0.000 2.134 243 L HN 0.340 nan 8.230 nan 0.000 0.754 244 A N -1.405 121.384 122.820 -0.051 0.000 2.475 244 A HA 1.023 5.346 4.320 0.005 0.000 0.281 244 A C 0.112 177.669 177.584 -0.045 0.000 1.263 244 A CA 0.310 52.335 52.037 -0.019 0.000 0.776 244 A CB 1.852 20.836 19.000 -0.026 0.000 1.347 244 A HN 0.789 nan 8.150 nan 0.000 0.443 245 S N -0.689 115.029 115.700 0.030 0.000 2.588 245 S HA 0.818 5.291 4.470 0.005 0.000 0.275 245 S C -3.344 171.297 174.600 0.069 0.000 1.130 245 S CA -1.384 56.822 58.200 0.010 0.000 0.855 245 S CB 1.496 64.740 63.200 0.075 0.000 1.116 245 S HN 0.451 nan 8.310 nan 0.000 0.472 246 P HA 0.391 nan 4.420 nan 0.000 0.287 246 P C -0.661 176.709 177.300 0.116 0.000 1.294 246 P CA -0.345 62.754 63.100 -0.002 0.000 0.776 246 P CB -0.052 31.650 31.700 0.003 0.000 0.889 247 Y N 0.271 120.565 120.300 -0.011 0.000 2.450 247 Y HA 0.202 4.754 4.550 0.004 0.000 0.279 247 Y C 1.196 177.087 175.900 -0.016 0.000 1.106 247 Y CA -0.225 57.872 58.100 -0.004 0.000 1.143 247 Y CB -0.676 37.785 38.460 0.002 0.000 1.328 247 Y HN -0.044 nan 8.280 nan 0.000 0.553 248 V N 1.801 121.475 119.914 -0.399 0.000 2.244 248 V HA -0.180 3.943 4.120 0.005 0.000 0.244 248 V C 2.797 178.815 176.094 -0.126 0.000 1.042 248 V CA 2.484 64.638 62.300 -0.244 0.000 1.006 248 V CB -1.115 30.507 31.823 -0.335 0.000 0.641 248 V HN 0.569 nan 8.190 nan 0.000 0.446 249 A N 0.476 123.209 122.820 -0.145 0.000 1.902 249 A HA -0.096 4.227 4.320 0.005 0.000 0.217 249 A C 0.547 178.099 177.584 -0.053 0.000 1.181 249 A CA 1.950 53.926 52.037 -0.102 0.000 0.623 249 A CB -1.923 17.003 19.000 -0.124 0.000 0.818 249 A HN 0.535 nan 8.150 nan 0.000 0.443 250 P HA -0.177 nan 4.420 nan 0.000 0.216 250 P C 1.760 179.063 177.300 0.005 0.000 1.153 250 P CA 2.096 65.193 63.100 -0.005 0.000 0.858 250 P CB -0.143 31.577 31.700 0.033 0.000 0.789 251 A N -0.105 122.731 122.820 0.027 0.000 1.902 251 A HA -0.135 4.188 4.320 0.005 0.000 0.217 251 A C 2.339 179.931 177.584 0.012 0.000 1.181 251 A CA 2.213 54.270 52.037 0.032 0.000 0.623 251 A CB -1.615 17.421 19.000 0.061 0.000 0.818 251 A HN 0.204 nan 8.150 nan 0.000 0.443 252 A N -0.233 122.583 122.820 -0.006 0.000 1.930 252 A HA 0.190 4.513 4.320 0.005 0.000 0.217 252 A C 2.485 180.066 177.584 -0.006 0.000 1.175 252 A CA 1.962 53.992 52.037 -0.011 0.000 0.627 252 A CB -0.948 18.033 19.000 -0.032 0.000 0.815 252 A HN 1.036 nan 8.150 nan 0.000 0.443 253 A N 0.070 122.882 122.820 -0.013 0.000 1.902 253 A HA -0.104 4.219 4.320 0.005 0.000 0.217 253 A C 2.103 179.690 177.584 0.006 0.000 1.181 253 A CA 1.598 53.629 52.037 -0.009 0.000 0.623 253 A CB -0.612 18.373 19.000 -0.026 0.000 0.818 253 A HN 0.496 nan 8.150 nan 0.000 0.443 254 I N -0.201 120.374 120.570 0.007 0.000 2.252 254 I HA -0.208 3.965 4.170 0.005 0.000 0.245 254 I C 2.042 178.184 176.117 0.043 0.000 1.102 254 I CA 0.776 62.089 61.300 0.020 0.000 1.385 254 I CB -0.211 37.798 38.000 0.015 0.000 1.064 254 I HN 0.224 nan 8.210 nan 0.000 0.414 255 I N 0.610 121.201 120.570 0.036 0.000 2.394 255 I HA -0.234 3.939 4.170 0.005 0.000 0.251 255 I C 2.500 178.646 176.117 0.049 0.000 1.136 255 I CA 1.377 62.703 61.300 0.045 0.000 1.425 255 I CB -1.221 36.798 38.000 0.031 0.000 1.079 255 I HN 0.368 nan 8.210 nan 0.000 0.425 256 E N 0.807 121.029 120.200 0.037 0.000 2.085 256 E HA -0.244 4.109 4.350 0.005 0.000 0.194 256 E C 2.341 178.976 176.600 0.060 0.000 0.994 256 E CA 1.452 57.875 56.400 0.038 0.000 0.801 256 E CB 0.005 29.720 29.700 0.024 0.000 0.743 256 E HN 0.368 nan 8.360 nan 0.000 0.453 257 M N 0.280 119.925 119.600 0.075 0.000 2.067 257 M HA -0.157 4.325 4.480 0.005 0.000 0.260 257 M C 2.487 178.890 176.300 0.172 0.000 1.069 257 M CA 1.763 57.135 55.300 0.120 0.000 1.117 257 M CB -0.245 32.427 32.600 0.120 0.000 1.334 257 M HN 0.221 nan 8.290 nan 0.000 0.407 258 A N -0.147 122.773 122.820 0.166 0.000 1.902 258 A HA -0.229 4.094 4.320 0.005 0.000 0.217 258 A C 2.042 179.729 177.584 0.172 0.000 1.181 258 A CA 2.042 54.201 52.037 0.204 0.000 0.623 258 A CB -0.860 18.232 19.000 0.153 0.000 0.818 258 A HN 0.596 nan 8.150 nan 0.000 0.443 259 E N -0.488 119.776 120.200 0.107 0.000 2.106 259 E HA -0.151 4.202 4.350 0.005 0.000 0.192 259 E C 2.140 178.769 176.600 0.047 0.000 0.984 259 E CA 1.106 57.547 56.400 0.069 0.000 0.806 259 E CB -0.152 29.574 29.700 0.044 0.000 0.750 259 E HN 0.542 nan 8.360 nan 0.000 0.458 260 S N -0.708 115.025 115.700 0.055 0.000 2.382 260 S HA -0.209 4.264 4.470 0.005 0.000 0.228 260 S C 1.761 176.356 174.600 -0.009 0.000 1.027 260 S CA 1.315 59.529 58.200 0.024 0.000 0.991 260 S CB -0.411 62.810 63.200 0.036 0.000 0.823 260 S HN 0.549 nan 8.310 nan 0.000 0.469 261 Y N 1.672 121.886 120.300 -0.143 0.000 2.130 261 Y HA 0.060 4.613 4.550 0.005 0.000 0.287 261 Y C 1.913 177.711 175.900 -0.170 0.000 1.124 261 Y CA 1.667 59.595 58.100 -0.286 0.000 1.118 261 Y CB -0.549 37.562 38.460 -0.581 0.000 0.994 261 Y HN 0.209 nan 8.280 nan 0.000 0.497 262 L N 0.259 121.432 121.223 -0.084 0.000 2.191 262 L HA -0.195 4.147 4.340 0.005 0.000 0.212 262 L C 1.807 178.585 176.870 -0.153 0.000 1.103 262 L CA 1.616 56.377 54.840 -0.132 0.000 0.769 262 L CB -0.359 41.726 42.059 0.043 0.000 0.908 262 L HN 0.179 nan 8.230 nan 0.000 0.438 263 K N -0.802 119.532 120.400 -0.110 0.000 2.373 263 K HA 0.022 4.345 4.320 0.005 0.000 0.202 263 K C -0.131 176.407 176.600 -0.104 0.000 1.025 263 K CA -0.084 56.151 56.287 -0.087 0.000 1.115 263 K CB 0.347 32.822 32.500 -0.041 0.000 0.858 263 K HN -0.018 nan 8.250 nan 0.000 0.525 264 D N 1.302 121.606 120.400 -0.159 0.000 2.697 264 D HA -0.197 4.446 4.640 0.005 0.000 0.235 264 D C 0.303 176.554 176.300 -0.082 0.000 1.167 264 D CA 0.394 54.305 54.000 -0.147 0.000 0.656 264 D CB -1.165 39.547 40.800 -0.147 0.000 1.025 264 D HN 0.335 nan 8.370 nan 0.000 0.419 265 I N 0.371 120.905 120.570 -0.059 0.000 2.716 265 I HA -0.077 4.096 4.170 0.005 0.000 0.259 265 I C 1.500 177.604 176.117 -0.022 0.000 1.172 265 I CA 0.490 61.771 61.300 -0.031 0.000 1.478 265 I CB -0.202 37.788 38.000 -0.016 0.000 1.104 265 I HN 0.171 nan 8.210 nan 0.000 0.439 266 K N 1.495 121.881 120.400 -0.024 0.000 3.125 266 K HA -0.154 4.168 4.320 0.005 0.000 0.268 266 K C -0.278 176.323 176.600 0.003 0.000 1.078 266 K CA 0.450 56.730 56.287 -0.012 0.000 0.775 266 K CB -1.532 30.960 32.500 -0.014 0.000 1.253 266 K HN 0.360 nan 8.250 nan 0.000 0.486 267 K N 0.772 121.177 120.400 0.009 0.000 2.295 267 K HA 0.205 4.527 4.320 0.005 0.000 0.270 267 K C 0.382 176.997 176.600 0.025 0.000 1.011 267 K CA -0.305 55.993 56.287 0.018 0.000 0.953 267 K CB 0.995 33.508 32.500 0.022 0.000 0.956 267 K HN -0.070 nan 8.250 nan 0.000 0.477 268 V N 5.222 125.152 119.914 0.027 0.000 2.408 268 V HA 0.241 4.364 4.120 0.005 0.000 0.267 268 V C -0.089 176.024 176.094 0.033 0.000 1.047 268 V CA -0.363 61.956 62.300 0.031 0.000 0.937 268 V CB 0.063 31.905 31.823 0.032 0.000 0.999 268 V HN 0.515 nan 8.190 nan 0.000 0.472 269 L N 5.243 126.488 121.223 0.037 0.000 2.436 269 L HA 0.529 4.872 4.340 0.005 0.000 0.268 269 L C -0.525 176.366 176.870 0.036 0.000 0.974 269 L CA -0.880 53.982 54.840 0.037 0.000 0.826 269 L CB 2.416 44.503 42.059 0.046 0.000 1.291 269 L HN 0.303 nan 8.230 nan 0.000 0.406 270 V N 2.138 122.067 119.914 0.025 0.000 2.415 270 V HA 0.225 4.348 4.120 0.005 0.000 0.267 270 V C 0.019 176.125 176.094 0.020 0.000 1.042 270 V CA -0.007 62.305 62.300 0.021 0.000 1.000 270 V CB 0.364 32.191 31.823 0.006 0.000 1.015 270 V HN 0.818 nan 8.190 nan 0.000 0.478 271 C N 2.851 122.169 119.300 0.030 0.000 3.154 271 C HA 0.600 5.063 4.460 0.005 0.000 0.312 271 C C 0.485 175.498 174.990 0.039 0.000 1.349 271 C CA -0.852 58.184 59.018 0.030 0.000 1.518 271 C CB 2.079 29.849 27.740 0.049 0.000 1.934 271 C HN 0.692 nan 8.230 nan 0.000 0.462 272 S N 0.743 116.475 115.700 0.054 0.000 2.430 272 S HA 0.612 5.085 4.470 0.005 0.000 0.289 272 S C -0.338 174.363 174.600 0.168 0.000 1.143 272 S CA 0.170 58.433 58.200 0.106 0.000 1.067 272 S CB 0.173 63.444 63.200 0.119 0.000 0.964 272 S HN 0.824 nan 8.310 nan 0.000 0.485 273 T N 3.900 118.469 114.554 0.024 0.000 2.865 273 T HA 0.468 4.821 4.350 0.005 0.000 0.294 273 T C -1.125 173.051 174.700 -0.873 0.000 1.119 273 T CA -0.701 61.235 62.100 -0.272 0.000 1.007 273 T CB 0.892 69.669 68.868 -0.152 0.000 1.225 273 T HN 0.541 nan 8.240 nan 0.000 0.515 274 L N 3.758 124.104 121.223 -1.463 0.000 2.500 274 L HA 0.414 4.757 4.340 0.005 0.000 0.272 274 L C -0.684 175.879 176.870 -0.511 0.000 1.149 274 L CA 0.333 54.366 54.840 -1.344 0.000 0.897 274 L CB -0.507 40.876 42.059 -1.126 0.000 1.178 274 L HN 0.514 nan 8.230 nan 0.000 0.473 275 L N 6.059 127.120 121.223 -0.272 0.000 2.331 275 L HA 0.271 4.614 4.340 0.005 0.000 0.278 275 L C 0.494 177.345 176.870 -0.032 0.000 1.106 275 L CA 0.050 54.863 54.840 -0.046 0.000 0.824 275 L CB 0.379 42.517 42.059 0.131 0.000 1.142 275 L HN 0.641 nan 8.230 nan 0.000 0.443 276 E N 2.487 122.672 120.200 -0.025 0.000 3.659 276 E HA 0.278 4.631 4.350 0.005 0.000 0.217 276 E C 0.752 177.347 176.600 -0.008 0.000 1.141 276 E CA 0.114 56.505 56.400 -0.015 0.000 1.340 276 E CB 0.900 30.580 29.700 -0.034 0.000 1.295 276 E HN 0.978 nan 8.360 nan 0.000 0.434 277 G N 1.171 109.980 108.800 0.016 0.000 2.213 277 G HA2 -0.279 3.683 3.960 0.005 0.000 0.226 277 G HA3 -0.279 3.683 3.960 0.005 0.000 0.226 277 G C 0.281 175.158 174.900 -0.038 0.000 0.992 277 G CA -0.502 44.593 45.100 -0.009 0.000 0.632 277 G HN 0.324 nan 8.290 nan 0.000 0.511 278 Q N -0.767 119.008 119.800 -0.043 0.000 2.337 278 Q HA 0.543 4.886 4.340 0.005 0.000 0.270 278 Q C 0.635 176.607 176.000 -0.047 0.000 1.002 278 Q CA 0.159 55.851 55.803 -0.186 0.000 0.888 278 Q CB 0.051 28.657 28.738 -0.220 0.000 1.222 278 Q HN 0.627 nan 8.270 nan 0.000 0.400 279 Y N 0.082 120.284 120.300 -0.162 0.000 4.668 279 Y HA -0.264 4.288 4.550 0.004 0.000 0.234 279 Y C 1.156 177.042 175.900 -0.024 0.000 1.056 279 Y CA 0.961 58.930 58.100 -0.219 0.000 2.025 279 Y CB -1.971 36.057 38.460 -0.719 0.000 1.613 279 Y HN 0.994 nan 8.280 nan 0.000 0.653 280 G N -0.560 108.229 108.800 -0.017 0.000 2.160 280 G HA2 -0.305 3.658 3.960 0.005 0.000 0.251 280 G HA3 -0.305 3.658 3.960 0.005 0.000 0.251 280 G C -0.191 174.547 174.900 -0.270 0.000 1.008 280 G CA 0.438 45.453 45.100 -0.143 0.000 0.724 280 G HN 0.727 nan 8.290 nan 0.000 0.514 281 H N -0.487 118.635 119.070 0.087 0.000 2.622 281 H HA 0.745 5.303 4.556 0.005 0.000 0.363 281 H C -0.290 175.086 175.328 0.081 0.000 1.151 281 H CA 0.143 56.262 56.048 0.118 0.000 1.184 281 H CB 2.331 32.224 29.762 0.218 0.000 1.643 281 H HN 0.232 nan 8.280 nan 0.000 0.531 282 S N 1.194 117.009 115.700 0.192 0.000 2.638 282 S HA 0.226 4.699 4.470 0.005 0.000 0.274 282 S C -0.224 174.449 174.600 0.123 0.000 1.157 282 S CA -0.969 57.301 58.200 0.116 0.000 0.826 282 S CB 2.248 65.490 63.200 0.069 0.000 1.139 282 S HN 0.785 nan 8.310 nan 0.000 0.474 286 F N 4.263 124.207 119.950 -0.010 0.000 2.408 286 F HA 0.804 5.334 4.527 0.004 0.000 0.344 286 F C 0.870 176.639 175.800 -0.052 0.000 1.112 286 F CA -0.224 57.754 58.000 -0.037 0.000 1.096 286 F CB 1.734 40.698 39.000 -0.060 0.000 1.129 286 F HN 0.454 nan 8.300 nan 0.000 0.486 287 G N 1.041 109.884 108.800 0.072 0.000 2.574 287 G HA2 0.540 4.503 3.960 0.005 0.000 0.299 287 G HA3 0.540 4.503 3.960 0.005 0.000 0.299 287 G C -0.816 174.091 174.900 0.011 0.000 1.298 287 G CA -0.982 44.111 45.100 -0.012 0.000 0.952 287 G HN 0.868 nan 8.290 nan 0.000 0.477 288 G N -0.643 108.116 108.800 -0.068 0.000 2.355 288 G HA2 0.520 4.483 3.960 0.005 0.000 0.276 288 G HA3 0.520 4.483 3.960 0.005 0.000 0.276 288 G C -0.328 174.588 174.900 0.026 0.000 1.198 288 G CA 0.158 45.243 45.100 -0.025 0.000 0.876 288 G HN 0.783 nan 8.290 nan 0.000 0.478 289 T N 3.094 117.685 114.554 0.062 0.000 2.957 289 T HA 0.549 4.902 4.350 0.005 0.000 0.336 289 T C -2.949 171.796 174.700 0.074 0.000 1.462 289 T CA -1.006 61.160 62.100 0.109 0.000 1.073 289 T CB 2.188 71.207 68.868 0.252 0.000 1.319 289 T HN 0.277 nan 8.240 nan 0.000 0.485 290 P HA 0.308 nan 4.420 nan 0.000 0.264 290 P C -0.975 176.354 177.300 0.048 0.000 1.183 290 P CA -0.009 63.117 63.100 0.043 0.000 0.763 290 P CB 0.114 31.833 31.700 0.032 0.000 0.807 291 L N 1.478 122.727 121.223 0.043 0.000 2.397 291 L HA 0.738 5.080 4.340 0.005 0.000 0.251 291 L C -0.877 176.018 176.870 0.042 0.000 1.064 291 L CA -1.309 53.556 54.840 0.041 0.000 0.859 291 L CB 0.984 43.070 42.059 0.045 0.000 1.468 291 L HN -0.008 nan 8.230 nan 0.000 0.411 292 V N 1.856 121.793 119.914 0.038 0.000 2.370 292 V HA 0.505 4.628 4.120 0.005 0.000 0.283 292 V C -0.111 176.007 176.094 0.040 0.000 1.023 292 V CA -0.222 62.097 62.300 0.032 0.000 0.857 292 V CB 1.298 33.133 31.823 0.019 0.000 0.985 292 V HN 0.575 nan 8.190 nan 0.000 0.443 293 I N 4.696 125.290 120.570 0.039 0.000 2.312 293 I HA 0.672 4.845 4.170 0.005 0.000 0.290 293 I C 0.800 176.910 176.117 -0.012 0.000 1.008 293 I CA 0.107 61.426 61.300 0.032 0.000 1.226 293 I CB 1.366 39.406 38.000 0.066 0.000 1.371 293 I HN 0.735 nan 8.210 nan 0.000 0.468 294 G N 3.055 111.832 108.800 -0.039 0.000 3.105 294 G HA2 0.454 4.417 3.960 0.005 0.000 0.277 294 G HA3 0.454 4.417 3.960 0.005 0.000 0.277 294 G C 0.734 175.525 174.900 -0.181 0.000 1.375 294 G CA -0.297 44.752 45.100 -0.085 0.000 0.962 294 G HN 0.614 nan 8.290 nan 0.000 0.541 295 G N -1.218 107.432 108.800 -0.249 0.000 2.559 295 G HA2 0.066 4.029 3.960 0.005 0.000 0.216 295 G HA3 0.066 4.029 3.960 0.005 0.000 0.216 295 G C 1.375 176.076 174.900 -0.333 0.000 1.126 295 G CA 1.958 46.788 45.100 -0.449 0.000 0.778 295 G HN 1.037 nan 8.290 nan 0.000 0.543 296 T N -3.172 111.320 114.554 -0.104 0.000 3.069 296 T HA 0.498 4.850 4.350 0.005 0.000 0.252 296 T C 1.298 176.087 174.700 0.149 0.000 1.053 296 T CA 0.824 62.944 62.100 0.035 0.000 0.964 296 T CB 0.574 69.455 68.868 0.023 0.000 1.005 296 T HN 1.270 nan 8.240 nan 0.000 0.532 297 G N 1.266 110.154 108.800 0.146 0.000 2.501 297 G HA2 -0.129 3.834 3.960 0.005 0.000 0.213 297 G HA3 -0.129 3.834 3.960 0.005 0.000 0.213 297 G C -0.641 174.308 174.900 0.082 0.000 1.158 297 G CA -0.515 44.623 45.100 0.063 0.000 1.079 297 G HN 0.635 nan 8.290 nan 0.000 0.586 298 V N 2.866 122.892 119.914 0.187 0.000 2.421 298 V HA 0.335 4.457 4.120 0.005 0.000 0.271 298 V C 0.827 176.962 176.094 0.068 0.000 1.031 298 V CA 0.682 63.055 62.300 0.122 0.000 1.032 298 V CB 0.392 32.282 31.823 0.110 0.000 1.009 298 V HN 0.578 nan 8.190 nan 0.000 0.477 302 V N 3.697 123.608 119.914 -0.004 0.000 2.384 302 V HA 0.526 4.649 4.120 0.005 0.000 0.287 302 V C -0.322 175.766 176.094 -0.010 0.000 1.020 302 V CA -0.431 61.867 62.300 -0.002 0.000 0.850 302 V CB 1.306 33.118 31.823 -0.019 0.000 0.987 302 V HN 0.589 nan 8.190 nan 0.000 0.436 303 I N 4.122 124.697 120.570 0.008 0.000 2.336 303 I HA 0.380 4.553 4.170 0.005 0.000 0.292 303 I C 0.283 176.392 176.117 -0.014 0.000 0.991 303 I CA -0.158 61.139 61.300 -0.004 0.000 1.227 303 I CB 1.460 39.469 38.000 0.016 0.000 1.366 303 I HN 0.656 nan 8.210 nan 0.000 0.466 304 E N 7.450 127.586 120.200 -0.106 0.000 2.081 304 E HA 0.375 4.728 4.350 0.005 0.000 0.276 304 E C -0.886 175.600 176.600 -0.190 0.000 0.950 304 E CA -0.680 55.544 56.400 -0.294 0.000 0.776 304 E CB 0.916 30.325 29.700 -0.484 0.000 1.094 304 E HN 0.516 nan 8.360 nan 0.000 0.402 305 L N 3.833 125.030 121.223 -0.043 0.000 2.483 305 L HA -0.004 4.339 4.340 0.005 0.000 0.276 305 L C 0.643 177.523 176.870 0.016 0.000 1.213 305 L CA 0.410 55.262 54.840 0.020 0.000 0.843 305 L CB 0.446 42.485 42.059 -0.032 0.000 1.107 305 L HN 0.590 nan 8.230 nan 0.000 0.487 306 Q N 3.738 123.605 119.800 0.111 0.000 3.006 306 Q HA 0.321 4.663 4.340 0.005 0.000 0.260 306 Q C -0.779 175.318 176.000 0.162 0.000 1.356 306 Q CA -0.192 55.664 55.803 0.089 0.000 1.070 306 Q CB 0.264 29.044 28.738 0.070 0.000 1.507 306 Q HN 0.468 nan 8.270 nan 0.000 0.568 307 L N 2.178 123.487 121.223 0.143 0.000 2.426 307 L HA 0.085 4.428 4.340 0.005 0.000 0.271 307 L C 0.753 177.698 176.870 0.125 0.000 1.169 307 L CA -0.405 54.541 54.840 0.176 0.000 0.836 307 L CB 0.040 42.198 42.059 0.164 0.000 1.112 307 L HN 0.545 nan 8.230 nan 0.000 0.465 308 N N 1.831 120.610 118.700 0.132 0.000 2.408 308 N HA 0.198 4.941 4.740 0.005 0.000 0.260 308 N C 0.533 176.097 175.510 0.090 0.000 1.242 308 N CA -0.024 53.082 53.050 0.093 0.000 0.959 308 N CB 0.826 39.364 38.487 0.084 0.000 1.201 308 N HN 0.600 nan 8.380 nan 0.000 0.511 309 A N 0.114 122.977 122.820 0.071 0.000 1.933 309 A HA -0.145 4.178 4.320 0.005 0.000 0.218 309 A C 1.738 179.371 177.584 0.081 0.000 1.175 309 A CA 1.402 53.481 52.037 0.070 0.000 0.628 309 A CB -0.900 18.131 19.000 0.052 0.000 0.814 309 A HN 0.799 nan 8.150 nan 0.000 0.444 310 E N 0.239 120.487 120.200 0.079 0.000 2.160 310 E HA -0.174 4.179 4.350 0.005 0.000 0.195 310 E C 1.861 178.521 176.600 0.100 0.000 0.991 310 E CA 1.675 58.124 56.400 0.082 0.000 0.810 310 E CB -0.194 29.553 29.700 0.078 0.000 0.742 310 E HN 0.794 nan 8.360 nan 0.000 0.466 311 E N 0.060 120.330 120.200 0.117 0.000 2.122 311 E HA -0.038 4.314 4.350 0.005 0.000 0.190 311 E C 1.844 178.538 176.600 0.156 0.000 0.977 311 E CA 0.505 56.988 56.400 0.138 0.000 0.820 311 E CB 0.046 29.845 29.700 0.164 0.000 0.770 311 E HN 0.045 nan 8.360 nan 0.000 0.462 312 K N 0.484 120.974 120.400 0.149 0.000 2.148 312 K HA -0.134 4.189 4.320 0.005 0.000 0.204 312 K C 2.305 179.023 176.600 0.196 0.000 1.050 312 K CA 1.425 57.818 56.287 0.176 0.000 0.942 312 K CB -0.078 32.502 32.500 0.133 0.000 0.724 312 K HN 0.024 nan 8.250 nan 0.000 0.446 313 T N 0.826 115.465 114.554 0.141 0.000 2.684 313 T HA -0.139 4.214 4.350 0.005 0.000 0.267 313 T C 1.672 176.441 174.700 0.115 0.000 1.036 313 T CA 1.424 63.596 62.100 0.121 0.000 1.148 313 T CB -0.007 68.912 68.868 0.085 0.000 0.863 313 T HN 0.145 nan 8.240 nan 0.000 0.436 314 K N 0.129 120.592 120.400 0.105 0.000 2.097 314 K HA -0.045 4.278 4.320 0.005 0.000 0.206 314 K C 1.993 178.622 176.600 0.049 0.000 1.049 314 K CA 1.106 57.433 56.287 0.066 0.000 0.933 314 K CB -0.821 31.713 32.500 0.056 0.000 0.717 314 K HN 0.501 nan 8.250 nan 0.000 0.442 315 F N 2.738 122.666 119.950 -0.037 0.000 2.084 315 F HA -0.201 4.328 4.527 0.004 0.000 0.296 315 F C 1.846 177.592 175.800 -0.090 0.000 1.111 315 F CA 1.473 59.407 58.000 -0.110 0.000 1.224 315 F CB -0.029 38.885 39.000 -0.142 0.000 0.991 315 F HN 0.012 nan 8.300 nan 0.000 0.471 316 D N 0.573 121.173 120.400 0.333 0.000 2.154 316 D HA -0.248 4.395 4.640 0.005 0.000 0.190 316 D C 2.080 178.432 176.300 0.086 0.000 1.003 316 D CA 2.081 56.259 54.000 0.297 0.000 0.849 316 D CB -0.577 40.387 40.800 0.274 0.000 0.942 316 D HN 0.472 nan 8.370 nan 0.000 0.446 317 E N 0.475 120.699 120.200 0.040 0.000 2.085 317 E HA -0.149 4.204 4.350 0.005 0.000 0.194 317 E C 2.136 178.682 176.600 -0.090 0.000 0.994 317 E CA 1.156 57.548 56.400 -0.013 0.000 0.801 317 E CB -0.122 29.575 29.700 -0.006 0.000 0.743 317 E HN 0.246 nan 8.360 nan 0.000 0.453 318 A N 0.882 123.594 122.820 -0.181 0.000 1.902 318 A HA -0.155 4.168 4.320 0.005 0.000 0.217 318 A C 2.508 179.919 177.584 -0.289 0.000 1.181 318 A CA 1.272 53.150 52.037 -0.266 0.000 0.623 318 A CB -0.665 18.094 19.000 -0.401 0.000 0.818 318 A HN 0.133 nan 8.150 nan 0.000 0.443 319 V N -0.140 119.548 119.914 -0.377 0.000 2.427 319 V HA -0.221 3.901 4.120 0.005 0.000 0.248 319 V C 3.033 179.057 176.094 -0.117 0.000 1.051 319 V CA 1.658 63.776 62.300 -0.303 0.000 1.048 319 V CB -1.257 30.261 31.823 -0.507 0.000 0.666 319 V HN 0.635 nan 8.190 nan 0.000 0.456 320 A N 0.401 123.187 122.820 -0.057 0.000 1.884 320 A HA -0.347 3.976 4.320 0.005 0.000 0.219 320 A C 2.199 179.768 177.584 -0.025 0.000 1.197 320 A CA 2.479 54.514 52.037 -0.004 0.000 0.637 320 A CB -0.661 18.348 19.000 0.015 0.000 0.827 320 A HN 0.567 nan 8.150 nan 0.000 0.450 321 E N -0.505 119.663 120.200 -0.053 0.000 2.204 321 E HA -0.113 4.240 4.350 0.005 0.000 0.195 321 E C 1.911 178.479 176.600 -0.053 0.000 0.990 321 E CA 1.929 58.296 56.400 -0.054 0.000 0.821 321 E CB -0.524 29.133 29.700 -0.071 0.000 0.750 321 E HN 0.577 nan 8.360 nan 0.000 0.477 322 T N 0.041 114.558 114.554 -0.063 0.000 2.809 322 T HA -0.015 4.338 4.350 0.005 0.000 0.260 322 T C 1.668 176.358 174.700 -0.016 0.000 1.039 322 T CA 1.021 63.093 62.100 -0.047 0.000 1.141 322 T CB -0.113 68.719 68.868 -0.060 0.000 0.869 322 T HN 0.120 nan 8.240 nan 0.000 0.437 323 K N 0.781 121.179 120.400 -0.003 0.000 2.147 323 K HA -0.036 4.287 4.320 0.005 0.000 0.205 323 K C 2.542 179.149 176.600 0.012 0.000 1.049 323 K CA 0.798 57.097 56.287 0.020 0.000 0.936 323 K CB -0.071 32.453 32.500 0.041 0.000 0.722 323 K HN 0.166 nan 8.250 nan 0.000 0.446 324 R N 0.518 121.018 120.500 -0.001 0.000 2.066 324 R HA -0.027 4.316 4.340 0.005 0.000 0.232 324 R C 2.183 178.477 176.300 -0.009 0.000 1.131 324 R CA 1.263 57.360 56.100 -0.005 0.000 0.955 324 R CB -0.006 30.287 30.300 -0.012 0.000 0.851 324 R HN 0.137 nan 8.270 nan 0.000 0.432 325 M N 0.154 119.744 119.600 -0.016 0.000 2.254 325 M HA -0.095 4.388 4.480 0.005 0.000 0.265 325 M C 2.298 178.592 176.300 -0.010 0.000 1.066 325 M CA 1.232 56.521 55.300 -0.019 0.000 1.123 325 M CB -0.070 32.513 32.600 -0.030 0.000 1.388 325 M HN 0.075 nan 8.290 nan 0.000 0.425 326 K N 1.310 121.708 120.400 -0.003 0.000 1.991 326 K HA -0.005 4.317 4.320 0.005 0.000 0.207 326 K C 0.651 177.256 176.600 0.009 0.000 1.045 326 K CA 1.111 57.401 56.287 0.004 0.000 0.937 326 K CB -0.029 32.479 32.500 0.014 0.000 0.720 326 K HN 0.230 nan 8.250 nan 0.000 0.438 327 A N 2.731 125.558 122.820 0.012 0.000 2.899 327 A HA 0.161 4.483 4.320 0.005 0.000 0.287 327 A C 0.579 178.167 177.584 0.007 0.000 1.715 327 A CA 0.243 52.288 52.037 0.013 0.000 1.393 327 A CB -0.316 18.694 19.000 0.016 0.000 1.070 327 A HN 0.562 nan 8.150 nan 0.000 0.587 328 L N 2.027 123.254 121.223 0.006 0.000 4.356 328 L HA 0.026 4.369 4.340 0.005 0.000 0.480 328 L C 0.158 177.029 176.870 0.002 0.000 0.865 328 L CA 0.263 55.104 54.840 0.001 0.000 2.086 328 L CB -0.952 41.104 42.059 -0.004 0.000 2.440 328 L HN 0.644 nan 8.230 nan 0.000 0.545 329 I N 0.000 120.574 120.570 0.007 0.000 2.984 329 I HA 0.000 4.173 4.170 0.005 0.000 0.288 329 I CA 0.000 61.307 61.300 0.012 0.000 1.566 329 I CB 0.000 38.012 38.000 0.020 0.000 1.214 329 I HN 0.000 nan 8.210 nan 0.000 0.494