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 1r8j_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSQIAICIW VESTAILQDC QRALSADRYQ LQVCESGEML LEYAQTHRDQ DATA SEQUENCE IDCLILVAAN PSFRAVVQQL CFEGVVVPAI VVGDRDXXXX XXPAKEQLYH DATA SEQUENCE SAELHLGIHQ LEQLPYQVDA ALAEFLRLAP VETMADHIML MXXXXDPELS DATA SEQUENCE SQQRDLAQRL QERLGYLGVY YKRDPDRFLR NLPAYESQKL HQAMQTSYRE DATA SEQUENCE IVLSYFSPNS NLNQSIDNFV NMAFFADVPV TKVVEIHMEL MDEFAKKLRV DATA SEQUENCE EGRSEDILLD YRLTLIDVIA HLCEMYRRSI PR 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.077 176.094 -0.029 0.000 1.182 1 V CA 0.000 62.281 62.300 -0.031 0.000 1.235 1 V CB 0.000 31.799 31.823 -0.040 0.000 1.184 2 L N 1.553 122.754 121.223 -0.037 0.000 2.334 2 L HA 0.683 5.044 4.340 0.035 0.000 0.275 2 L C 0.669 177.517 176.870 -0.037 0.000 1.036 2 L CA -0.125 54.694 54.840 -0.034 0.000 0.807 2 L CB 1.552 43.580 42.059 -0.052 0.000 1.231 2 L HN 0.121 nan 8.230 nan 0.000 0.438 3 S N 0.931 116.618 115.700 -0.020 0.000 2.564 3 S HA 0.135 4.626 4.470 0.035 0.000 0.278 3 S C -0.078 174.491 174.600 -0.051 0.000 1.333 3 S CA -0.671 57.517 58.200 -0.019 0.000 1.048 3 S CB 0.457 63.662 63.200 0.007 0.000 0.900 3 S HN 0.510 nan 8.310 nan 0.000 0.505 4 Q N 2.481 122.251 119.800 -0.050 0.000 2.349 4 Q HA 0.165 4.526 4.340 0.035 0.000 0.287 4 Q C -0.486 175.493 176.000 -0.034 0.000 1.044 4 Q CA 0.672 56.434 55.803 -0.069 0.000 0.918 4 Q CB 0.428 29.144 28.738 -0.036 0.000 1.242 4 Q HN 0.591 nan 8.270 nan 0.000 0.405 5 I N 1.300 121.848 120.570 -0.037 0.000 2.389 5 I HA 0.346 4.537 4.170 0.035 0.000 0.288 5 I C -0.366 175.820 176.117 0.115 0.000 0.999 5 I CA -0.743 60.594 61.300 0.062 0.000 1.129 5 I CB 1.773 39.857 38.000 0.141 0.000 1.288 5 I HN 0.527 nan 8.210 nan 0.000 0.444 6 A N 8.324 131.204 122.820 0.100 0.000 2.279 6 A HA 0.656 4.996 4.320 0.035 0.000 0.306 6 A C -0.298 177.354 177.584 0.112 0.000 1.300 6 A CA -0.375 51.725 52.037 0.105 0.000 0.925 6 A CB 0.077 19.137 19.000 0.100 0.000 1.152 6 A HN 0.596 nan 8.150 nan 0.000 0.544 7 I N 2.205 122.840 120.570 0.108 0.000 2.377 7 I HA 0.257 4.447 4.170 0.035 0.000 0.293 7 I C -0.198 175.952 176.117 0.056 0.000 0.987 7 I CA -0.314 61.036 61.300 0.083 0.000 1.185 7 I CB 1.338 39.375 38.000 0.062 0.000 1.341 7 I HN 0.644 nan 8.210 nan 0.000 0.455 8 C N 8.418 127.759 119.300 0.068 0.000 2.281 8 C HA 0.611 5.092 4.460 0.035 0.000 0.323 8 C C -0.054 174.967 174.990 0.052 0.000 1.270 8 C CA -0.412 58.627 59.018 0.035 0.000 1.559 8 C CB -0.637 27.175 27.740 0.120 0.000 2.239 8 C HN 0.645 nan 8.230 nan 0.000 0.488 9 I N 5.634 126.219 120.570 0.026 0.000 2.378 9 I HA 0.347 4.538 4.170 0.035 0.000 0.291 9 I C -0.772 175.436 176.117 0.151 0.000 0.992 9 I CA -0.353 60.989 61.300 0.070 0.000 1.154 9 I CB 1.241 39.254 38.000 0.021 0.000 1.315 9 I HN 0.684 nan 8.210 nan 0.000 0.448 10 W N 8.691 129.981 121.300 -0.017 0.000 2.282 10 W HA 0.630 5.310 4.660 0.034 0.000 0.322 10 W C -1.640 174.878 176.519 -0.003 0.000 1.011 10 W CA -1.169 56.170 57.345 -0.010 0.000 1.392 10 W CB 0.858 30.324 29.460 0.011 0.000 1.215 10 W HN 0.205 nan 8.180 nan 0.000 0.394 11 V N 6.815 126.733 119.914 0.006 0.000 2.808 11 V HA 0.459 4.600 4.120 0.035 0.000 0.308 11 V C -0.375 175.660 176.094 -0.099 0.000 1.099 11 V CA -0.504 61.708 62.300 -0.147 0.000 0.920 11 V CB 2.370 34.148 31.823 -0.074 0.000 1.014 11 V HN 0.476 nan 8.190 nan 0.000 0.425 12 E N 3.557 123.661 120.200 -0.161 0.000 2.887 12 E HA 0.263 4.634 4.350 0.035 0.000 0.206 12 E C -0.327 176.225 176.600 -0.079 0.000 0.983 12 E CA 0.016 56.367 56.400 -0.083 0.000 1.141 12 E CB 1.313 30.967 29.700 -0.077 0.000 1.061 12 E HN 0.520 nan 8.360 nan 0.000 0.468 13 S N -0.135 115.513 115.700 -0.087 0.000 2.561 13 S HA 0.211 4.702 4.470 0.035 0.000 0.303 13 S C 1.012 175.581 174.600 -0.052 0.000 1.110 13 S CA -0.451 57.706 58.200 -0.072 0.000 1.034 13 S CB 1.570 64.714 63.200 -0.093 0.000 1.010 13 S HN -0.007 nan 8.310 nan 0.000 0.482 14 T N 4.297 118.829 114.554 -0.037 0.000 2.665 14 T HA -0.120 4.251 4.350 0.035 0.000 0.268 14 T C 2.154 176.837 174.700 -0.028 0.000 1.035 14 T CA 1.968 64.052 62.100 -0.027 0.000 1.151 14 T CB -0.640 68.217 68.868 -0.019 0.000 0.862 14 T HN 0.852 nan 8.240 nan 0.000 0.438 15 A N 1.012 123.815 122.820 -0.028 0.000 1.902 15 A HA -0.025 4.316 4.320 0.035 0.000 0.217 15 A C 2.317 179.883 177.584 -0.030 0.000 1.181 15 A CA 1.260 53.284 52.037 -0.022 0.000 0.623 15 A CB -0.750 18.241 19.000 -0.015 0.000 0.818 15 A HN 0.545 nan 8.150 nan 0.000 0.443 16 I N -0.921 119.619 120.570 -0.050 0.000 2.252 16 I HA -0.194 3.997 4.170 0.035 0.000 0.245 16 I C 2.421 178.507 176.117 -0.052 0.000 1.102 16 I CA 1.056 62.318 61.300 -0.063 0.000 1.385 16 I CB -0.299 37.643 38.000 -0.097 0.000 1.064 16 I HN 0.383 nan 8.210 nan 0.000 0.414 17 L N 0.809 122.005 121.223 -0.046 0.000 2.046 17 L HA -0.231 4.130 4.340 0.035 0.000 0.208 17 L C 2.463 179.315 176.870 -0.029 0.000 1.077 17 L CA 1.882 56.700 54.840 -0.037 0.000 0.747 17 L CB -0.745 41.296 42.059 -0.030 0.000 0.896 17 L HN 0.211 nan 8.230 nan 0.000 0.432 18 Q N -0.684 119.102 119.800 -0.024 0.000 2.084 18 Q HA -0.215 4.145 4.340 0.035 0.000 0.202 18 Q C 1.862 177.851 176.000 -0.018 0.000 0.978 18 Q CA 1.808 57.600 55.803 -0.017 0.000 0.844 18 Q CB -0.139 28.592 28.738 -0.013 0.000 0.898 18 Q HN 0.541 nan 8.270 nan 0.000 0.426 19 D N -0.237 120.152 120.400 -0.019 0.000 2.123 19 D HA -0.152 4.508 4.640 0.035 0.000 0.196 19 D C 1.906 178.188 176.300 -0.030 0.000 0.992 19 D CA 0.945 54.934 54.000 -0.017 0.000 0.833 19 D CB -0.404 40.388 40.800 -0.013 0.000 0.954 19 D HN 0.279 nan 8.370 nan 0.000 0.455 20 C N 0.592 119.867 119.300 -0.040 0.000 2.432 20 C HA -0.121 4.360 4.460 0.035 0.000 0.277 20 C C 2.706 177.661 174.990 -0.057 0.000 1.249 20 C CA 0.554 59.539 59.018 -0.055 0.000 1.725 20 C CB -0.914 26.795 27.740 -0.052 0.000 2.028 20 C HN 0.423 nan 8.230 nan 0.000 0.477 21 Q N 0.120 119.898 119.800 -0.038 0.000 2.084 21 Q HA -0.218 4.143 4.340 0.035 0.000 0.202 21 Q C 2.379 178.367 176.000 -0.021 0.000 0.978 21 Q CA 1.494 57.281 55.803 -0.026 0.000 0.844 21 Q CB -0.260 28.468 28.738 -0.016 0.000 0.898 21 Q HN 0.515 nan 8.270 nan 0.000 0.426 22 R N 1.048 121.536 120.500 -0.019 0.000 2.073 22 R HA -0.123 4.238 4.340 0.035 0.000 0.234 22 R C 2.003 178.292 176.300 -0.018 0.000 1.134 22 R CA 1.792 57.885 56.100 -0.011 0.000 0.952 22 R CB -0.732 29.564 30.300 -0.007 0.000 0.850 22 R HN 0.246 nan 8.270 nan 0.000 0.433 23 A N -0.070 122.726 122.820 -0.040 0.000 1.969 23 A HA 0.022 4.362 4.320 0.035 0.000 0.218 23 A C 1.513 179.028 177.584 -0.114 0.000 1.169 23 A CA 1.171 53.171 52.037 -0.062 0.000 0.635 23 A CB -0.211 18.745 19.000 -0.073 0.000 0.810 23 A HN 0.330 nan 8.150 nan 0.000 0.445 24 L N 0.681 121.818 121.223 -0.143 0.000 3.034 24 L HA 0.118 4.479 4.340 0.035 0.000 0.245 24 L C 1.656 178.552 176.870 0.044 0.000 1.295 24 L CA 0.378 55.085 54.840 -0.222 0.000 1.068 24 L CB 0.312 42.123 42.059 -0.413 0.000 1.426 24 L HN 0.437 nan 8.230 nan 0.000 0.531 25 S N -0.774 114.961 115.700 0.059 0.000 2.489 25 S HA 0.085 4.575 4.470 0.035 0.000 0.228 25 S C 1.248 175.914 174.600 0.109 0.000 0.995 25 S CA 0.181 58.424 58.200 0.072 0.000 0.934 25 S CB 0.017 63.239 63.200 0.037 0.000 0.771 25 S HN 0.358 nan 8.310 nan 0.000 0.522 26 A N 2.147 125.070 122.820 0.172 0.000 2.507 26 A HA 0.196 4.537 4.320 0.035 0.000 0.235 26 A C 0.994 178.613 177.584 0.058 0.000 1.070 26 A CA 0.137 52.237 52.037 0.106 0.000 0.768 26 A CB -0.041 19.015 19.000 0.093 0.000 1.011 26 A HN 0.311 nan 8.150 nan 0.000 0.502 27 D N 0.236 120.631 120.400 -0.009 0.000 2.221 27 D HA -0.150 4.510 4.640 0.035 0.000 0.204 27 D C 1.831 178.078 176.300 -0.088 0.000 0.982 27 D CA 1.343 55.325 54.000 -0.029 0.000 0.857 27 D CB -0.176 40.605 40.800 -0.032 0.000 0.934 27 D HN 0.704 nan 8.370 nan 0.000 0.475 28 R N -0.345 120.029 120.500 -0.210 0.000 2.127 28 R HA -0.133 4.227 4.340 0.035 0.000 0.238 28 R C 0.136 176.188 176.300 -0.414 0.000 1.134 28 R CA 0.815 56.685 56.100 -0.383 0.000 0.975 28 R CB -0.077 29.840 30.300 -0.639 0.000 0.865 28 R HN 0.168 nan 8.270 nan 0.000 0.447 29 Y N 0.950 121.246 120.300 -0.007 0.000 2.350 29 Y HA 0.238 4.809 4.550 0.036 0.000 0.340 29 Y C -0.368 175.531 175.900 -0.001 0.000 1.006 29 Y CA -0.763 57.334 58.100 -0.003 0.000 1.166 29 Y CB 1.507 39.961 38.460 -0.009 0.000 1.168 29 Y HN 0.012 nan 8.280 nan 0.000 0.502 30 Q N 3.644 123.530 119.800 0.143 0.000 2.372 30 Q HA 0.395 4.755 4.340 0.035 0.000 0.259 30 Q C -1.425 174.622 176.000 0.078 0.000 0.993 30 Q CA -0.773 55.082 55.803 0.086 0.000 0.854 30 Q CB 1.241 30.015 28.738 0.060 0.000 1.231 30 Q HN 0.474 nan 8.270 nan 0.000 0.462 31 L N 2.863 124.115 121.223 0.049 0.000 2.275 31 L HA 0.320 4.681 4.340 0.035 0.000 0.288 31 L C -0.332 176.514 176.870 -0.040 0.000 1.046 31 L CA -0.213 54.635 54.840 0.013 0.000 0.805 31 L CB 1.397 43.460 42.059 0.006 0.000 1.193 31 L HN 0.508 nan 8.230 nan 0.000 0.426 32 Q N 2.768 122.514 119.800 -0.091 0.000 2.348 32 Q HA 0.538 4.899 4.340 0.035 0.000 0.265 32 Q C -1.491 174.388 176.000 -0.201 0.000 0.998 32 Q CA -0.384 55.284 55.803 -0.224 0.000 0.831 32 Q CB 1.592 30.049 28.738 -0.469 0.000 1.251 32 Q HN 0.406 nan 8.270 nan 0.000 0.456 33 V N 4.308 124.126 119.914 -0.160 0.000 2.407 33 V HA 0.417 4.557 4.120 0.035 0.000 0.278 33 V C -0.466 175.567 176.094 -0.102 0.000 1.037 33 V CA -0.685 61.562 62.300 -0.089 0.000 0.900 33 V CB 1.223 33.017 31.823 -0.049 0.000 0.983 33 V HN 0.898 nan 8.190 nan 0.000 0.459 34 C N 4.322 123.605 119.300 -0.027 0.000 2.298 34 C HA 0.400 4.881 4.460 0.035 0.000 0.323 34 C C 1.228 176.321 174.990 0.173 0.000 1.284 34 C CA -0.602 58.419 59.018 0.005 0.000 1.577 34 C CB 0.501 28.221 27.740 -0.034 0.000 2.249 34 C HN 0.963 nan 8.230 nan 0.000 0.497 35 E N 1.227 121.500 120.200 0.122 0.000 2.476 35 E HA 0.106 4.477 4.350 0.035 0.000 0.196 35 E C 0.354 177.095 176.600 0.236 0.000 1.029 35 E CA 0.133 56.634 56.400 0.168 0.000 0.896 35 E CB 0.413 30.158 29.700 0.074 0.000 1.012 35 E HN 0.809 nan 8.360 nan 0.000 0.475 36 S N -2.546 113.295 115.700 0.234 0.000 2.565 36 S HA 0.395 4.886 4.470 0.035 0.000 0.269 36 S C 0.968 175.482 174.600 -0.143 0.000 1.153 36 S CA -0.534 57.804 58.200 0.229 0.000 0.835 36 S CB 1.059 64.313 63.200 0.089 0.000 1.122 36 S HN 0.023 nan 8.310 nan 0.000 0.462 37 G N 0.988 109.671 108.800 -0.196 0.000 2.469 37 G HA2 -0.171 3.810 3.960 0.035 0.000 0.219 37 G HA3 -0.171 3.810 3.960 0.035 0.000 0.219 37 G C 0.993 175.620 174.900 -0.454 0.000 1.150 37 G CA 1.162 45.829 45.100 -0.722 0.000 0.763 37 G HN 0.845 nan 8.290 nan 0.000 0.561 38 E N -0.261 119.812 120.200 -0.213 0.000 2.051 38 E HA -0.178 4.192 4.350 0.035 0.000 0.192 38 E C 2.375 178.898 176.600 -0.128 0.000 0.991 38 E CA 1.124 57.440 56.400 -0.139 0.000 0.799 38 E CB -0.286 29.374 29.700 -0.068 0.000 0.748 38 E HN 0.536 nan 8.360 nan 0.000 0.449 39 M N 0.972 120.501 119.600 -0.118 0.000 2.080 39 M HA -0.198 4.303 4.480 0.035 0.000 0.260 39 M C 2.387 178.633 176.300 -0.091 0.000 1.068 39 M CA 1.262 56.517 55.300 -0.075 0.000 1.109 39 M CB -0.071 32.495 32.600 -0.056 0.000 1.342 39 M HN 0.141 nan 8.290 nan 0.000 0.405 40 L N 0.788 121.864 121.223 -0.245 0.000 1.989 40 L HA -0.193 4.168 4.340 0.035 0.000 0.211 40 L C 2.081 178.866 176.870 -0.142 0.000 1.071 40 L CA 1.926 56.619 54.840 -0.245 0.000 0.749 40 L CB -0.774 40.931 42.059 -0.590 0.000 0.890 40 L HN 0.406 nan 8.230 nan 0.000 0.431 41 L N -0.625 120.467 121.223 -0.217 0.000 2.079 41 L HA -0.247 4.113 4.340 0.035 0.000 0.210 41 L C 2.591 179.431 176.870 -0.050 0.000 1.081 41 L CA 1.806 56.564 54.840 -0.136 0.000 0.752 41 L CB -0.552 41.414 42.059 -0.155 0.000 0.896 41 L HN 0.454 nan 8.230 nan 0.000 0.433 42 E N -0.648 119.537 120.200 -0.025 0.000 2.046 42 E HA -0.256 4.114 4.350 0.035 0.000 0.190 42 E C 2.174 178.821 176.600 0.078 0.000 0.982 42 E CA 0.986 57.398 56.400 0.021 0.000 0.800 42 E CB -0.237 29.479 29.700 0.026 0.000 0.756 42 E HN 0.369 nan 8.360 nan 0.000 0.449 43 Y N 0.723 121.023 120.300 0.001 0.000 2.128 43 Y HA -0.244 4.326 4.550 0.034 0.000 0.284 43 Y C 2.060 178.022 175.900 0.103 0.000 1.154 43 Y CA 2.023 60.154 58.100 0.051 0.000 1.149 43 Y CB -0.678 37.738 38.460 -0.073 0.000 0.976 43 Y HN 0.161 nan 8.280 nan 0.000 0.505 44 A N 0.233 123.091 122.820 0.063 0.000 1.908 44 A HA -0.279 4.062 4.320 0.035 0.000 0.218 44 A C 2.276 179.831 177.584 -0.049 0.000 1.181 44 A CA 1.980 54.016 52.037 -0.002 0.000 0.627 44 A CB -0.944 18.072 19.000 0.025 0.000 0.818 44 A HN 0.621 nan 8.150 nan 0.000 0.445 45 Q N -0.025 119.754 119.800 -0.036 0.000 2.119 45 Q HA -0.153 4.208 4.340 0.035 0.000 0.201 45 Q C 2.018 177.968 176.000 -0.084 0.000 0.972 45 Q CA 2.357 58.134 55.803 -0.044 0.000 0.847 45 Q CB -0.415 28.308 28.738 -0.026 0.000 0.903 45 Q HN 0.740 nan 8.270 nan 0.000 0.433 46 T N -3.345 111.146 114.554 -0.105 0.000 3.067 46 T HA -0.006 4.365 4.350 0.035 0.000 0.257 46 T C 0.459 174.879 174.700 -0.467 0.000 1.105 46 T CA 0.810 62.778 62.100 -0.222 0.000 1.104 46 T CB -0.170 68.596 68.868 -0.169 0.000 0.925 46 T HN 0.320 nan 8.240 nan 0.000 0.498 47 H N 0.519 119.370 119.070 -0.364 0.000 2.575 47 H HA 0.378 4.955 4.556 0.034 0.000 0.256 47 H C 1.681 176.865 175.328 -0.239 0.000 1.162 47 H CA -0.626 55.183 56.048 -0.399 0.000 0.969 47 H CB 0.227 29.468 29.762 -0.869 0.000 1.796 47 H HN 0.372 nan 8.280 nan 0.000 0.607 48 R N -0.241 120.206 120.500 -0.087 0.000 2.249 48 R HA -0.077 4.283 4.340 0.035 0.000 0.230 48 R C -0.205 176.084 176.300 -0.018 0.000 1.121 48 R CA 1.478 57.556 56.100 -0.036 0.000 0.997 48 R CB 0.028 30.311 30.300 -0.028 0.000 0.867 48 R HN 0.135 nan 8.270 nan 0.000 0.465 49 D N 0.362 120.745 120.400 -0.028 0.000 2.363 49 D HA 0.025 4.686 4.640 0.035 0.000 0.214 49 D C 0.453 176.759 176.300 0.009 0.000 1.093 49 D CA 0.289 54.283 54.000 -0.010 0.000 0.837 49 D CB 0.785 41.574 40.800 -0.018 0.000 0.948 49 D HN 0.381 nan 8.370 nan 0.000 0.507 50 Q N 0.047 119.862 119.800 0.026 0.000 2.135 50 Q HA 0.345 4.705 4.340 0.035 0.000 0.222 50 Q C -0.218 175.839 176.000 0.095 0.000 0.808 50 Q CA 0.024 55.868 55.803 0.067 0.000 1.049 50 Q CB 1.617 30.422 28.738 0.112 0.000 1.168 50 Q HN 0.129 nan 8.270 nan 0.000 0.483 51 I N 0.709 121.322 120.570 0.073 0.000 2.410 51 I HA 0.190 4.381 4.170 0.035 0.000 0.286 51 I C 0.053 176.196 176.117 0.044 0.000 1.009 51 I CA -0.396 60.960 61.300 0.094 0.000 1.111 51 I CB 1.692 39.762 38.000 0.117 0.000 1.262 51 I HN -0.001 nan 8.210 nan 0.000 0.443 52 D N 3.370 123.800 120.400 0.051 0.000 2.216 52 D HA 0.038 4.699 4.640 0.035 0.000 0.208 52 D C 0.163 176.464 176.300 0.002 0.000 0.960 52 D CA 0.977 54.988 54.000 0.018 0.000 0.861 52 D CB 0.597 41.426 40.800 0.049 0.000 0.985 52 D HN 0.394 nan 8.370 nan 0.000 0.493 53 C N 0.953 120.283 119.300 0.049 0.000 2.811 53 C HA 0.496 4.977 4.460 0.035 0.000 0.352 53 C C -1.158 173.889 174.990 0.096 0.000 1.098 53 C CA -0.900 58.156 59.018 0.063 0.000 1.295 53 C CB 0.045 27.828 27.740 0.073 0.000 1.758 53 C HN 0.081 nan 8.230 nan 0.000 0.488 54 L N 5.533 126.834 121.223 0.130 0.000 2.325 54 L HA 0.618 4.979 4.340 0.035 0.000 0.279 54 L C -0.317 176.636 176.870 0.139 0.000 1.054 54 L CA -0.366 54.562 54.840 0.147 0.000 0.804 54 L CB 1.340 43.512 42.059 0.187 0.000 1.200 54 L HN 0.573 nan 8.230 nan 0.000 0.436 55 I N 4.657 125.298 120.570 0.119 0.000 2.382 55 I HA 0.376 4.567 4.170 0.035 0.000 0.286 55 I C -0.810 175.385 176.117 0.130 0.000 1.002 55 I CA -0.327 61.033 61.300 0.101 0.000 1.135 55 I CB 1.482 39.509 38.000 0.045 0.000 1.288 55 I HN 0.350 nan 8.210 nan 0.000 0.448 56 L N 6.802 128.114 121.223 0.149 0.000 2.356 56 L HA 0.546 4.907 4.340 0.035 0.000 0.277 56 L C -0.504 176.381 176.870 0.026 0.000 0.996 56 L CA -1.052 53.915 54.840 0.212 0.000 0.822 56 L CB 2.117 44.433 42.059 0.428 0.000 1.256 56 L HN 0.209 nan 8.230 nan 0.000 0.413 57 V N 2.622 122.430 119.914 -0.177 0.000 2.408 57 V HA 0.162 4.302 4.120 0.035 0.000 0.267 57 V C 1.234 176.948 176.094 -0.633 0.000 1.047 57 V CA 0.135 62.220 62.300 -0.359 0.000 0.937 57 V CB 1.051 32.654 31.823 -0.368 0.000 0.999 57 V HN 1.019 nan 8.190 nan 0.000 0.472 58 A N 4.727 127.050 122.820 -0.827 0.000 2.024 58 A HA -0.067 4.274 4.320 0.035 0.000 0.220 58 A C 2.211 179.245 177.584 -0.917 0.000 1.164 58 A CA 1.804 52.962 52.037 -1.465 0.000 0.643 58 A CB -0.224 18.194 19.000 -0.969 0.000 0.806 58 A HN 1.077 nan 8.150 nan 0.000 0.451 59 A N -0.207 122.285 122.820 -0.546 0.000 2.167 59 A HA 0.050 4.390 4.320 0.035 0.000 0.214 59 A C 0.742 178.153 177.584 -0.289 0.000 1.151 59 A CA -0.044 51.789 52.037 -0.341 0.000 0.735 59 A CB -0.453 18.389 19.000 -0.263 0.000 0.802 59 A HN 0.499 nan 8.150 nan 0.000 0.467 60 N N 1.200 119.655 118.700 -0.408 0.000 2.395 60 N HA 0.166 4.926 4.740 0.035 0.000 0.246 60 N C -2.768 172.675 175.510 -0.113 0.000 1.246 60 N CA -1.116 51.687 53.050 -0.411 0.000 0.879 60 N CB -0.161 37.669 38.487 -1.096 0.000 1.098 60 N HN 0.074 nan 8.380 nan 0.000 0.444 61 P HA -0.013 nan 4.420 nan 0.000 0.262 61 P C -0.068 177.378 177.300 0.244 0.000 1.182 61 P CA 0.515 63.681 63.100 0.111 0.000 0.761 61 P CB 0.338 32.108 31.700 0.116 0.000 0.795 62 S N 0.650 116.467 115.700 0.194 0.000 3.587 62 S HA -0.249 4.241 4.470 0.035 0.000 0.337 62 S C 0.772 175.558 174.600 0.311 0.000 1.119 62 S CA 0.614 58.935 58.200 0.201 0.000 0.976 62 S CB -2.246 61.039 63.200 0.143 0.000 0.922 62 S HN 0.610 nan 8.310 nan 0.000 0.503 63 F N 1.905 121.979 119.950 0.207 0.000 2.043 63 F HA -0.250 4.298 4.527 0.034 0.000 0.297 63 F C 2.385 178.295 175.800 0.184 0.000 1.118 63 F CA 2.387 60.538 58.000 0.253 0.000 1.202 63 F CB -0.228 38.785 39.000 0.022 0.000 0.965 63 F HN 0.314 nan 8.300 nan 0.000 0.482 64 R N 0.347 120.920 120.500 0.122 0.000 2.094 64 R HA -0.225 4.136 4.340 0.035 0.000 0.239 64 R C 2.370 178.623 176.300 -0.079 0.000 1.137 64 R CA 1.628 57.722 56.100 -0.009 0.000 0.943 64 R CB -0.845 29.513 30.300 0.097 0.000 0.850 64 R HN 0.451 nan 8.270 nan 0.000 0.433 65 A N 0.031 122.837 122.820 -0.023 0.000 1.933 65 A HA -0.104 4.237 4.320 0.035 0.000 0.218 65 A C 2.276 179.799 177.584 -0.101 0.000 1.175 65 A CA 1.580 53.587 52.037 -0.049 0.000 0.628 65 A CB -0.449 18.539 19.000 -0.021 0.000 0.814 65 A HN 0.249 nan 8.150 nan 0.000 0.444 66 V N -0.517 119.325 119.914 -0.120 0.000 2.358 66 V HA -0.205 3.936 4.120 0.035 0.000 0.246 66 V C 2.552 178.480 176.094 -0.277 0.000 1.047 66 V CA 1.899 64.060 62.300 -0.232 0.000 1.035 66 V CB -0.659 30.938 31.823 -0.376 0.000 0.658 66 V HN 0.368 nan 8.190 nan 0.000 0.452 67 V N -0.383 119.319 119.914 -0.354 0.000 2.407 67 V HA -0.310 3.831 4.120 0.035 0.000 0.248 67 V C 2.455 178.455 176.094 -0.156 0.000 1.055 67 V CA 1.935 64.010 62.300 -0.376 0.000 1.049 67 V CB -0.701 30.796 31.823 -0.543 0.000 0.662 67 V HN 0.595 nan 8.190 nan 0.000 0.455 68 Q N -0.550 119.187 119.800 -0.105 0.000 2.096 68 Q HA -0.306 4.055 4.340 0.035 0.000 0.204 68 Q C 2.359 178.367 176.000 0.012 0.000 0.982 68 Q CA 2.012 57.801 55.803 -0.024 0.000 0.850 68 Q CB -0.226 28.486 28.738 -0.043 0.000 0.901 68 Q HN 0.555 nan 8.270 nan 0.000 0.422 69 Q N 0.597 120.372 119.800 -0.042 0.000 2.119 69 Q HA -0.136 4.224 4.340 0.035 0.000 0.201 69 Q C 1.791 177.820 176.000 0.049 0.000 0.972 69 Q CA 0.982 56.787 55.803 0.004 0.000 0.847 69 Q CB -0.261 28.437 28.738 -0.067 0.000 0.903 69 Q HN 0.264 nan 8.270 nan 0.000 0.433 70 L N -0.296 120.908 121.223 -0.031 0.000 2.013 70 L HA -0.246 4.115 4.340 0.035 0.000 0.212 70 L C 2.329 179.267 176.870 0.113 0.000 1.073 70 L CA 1.803 56.638 54.840 -0.009 0.000 0.753 70 L CB -1.080 40.887 42.059 -0.154 0.000 0.890 70 L HN 0.398 nan 8.230 nan 0.000 0.432 71 C N -1.755 117.638 119.300 0.155 0.000 2.432 71 C HA -0.195 4.286 4.460 0.035 0.000 0.277 71 C C 2.636 177.711 174.990 0.141 0.000 1.249 71 C CA 0.604 59.731 59.018 0.181 0.000 1.725 71 C CB -1.207 26.635 27.740 0.170 0.000 2.028 71 C HN 0.585 nan 8.230 nan 0.000 0.477 72 F N 2.182 122.134 119.950 0.004 0.000 2.126 72 F HA -0.190 4.358 4.527 0.035 0.000 0.299 72 F C 2.452 178.249 175.800 -0.005 0.000 1.096 72 F CA 2.096 60.091 58.000 -0.009 0.000 1.255 72 F CB -0.267 38.721 39.000 -0.020 0.000 0.997 72 F HN 0.415 nan 8.300 nan 0.000 0.479 73 E N -0.173 120.101 120.200 0.123 0.000 2.494 73 E HA 0.144 4.514 4.350 0.035 0.000 0.193 73 E C 1.300 177.897 176.600 -0.005 0.000 1.074 73 E CA 0.592 57.010 56.400 0.030 0.000 0.867 73 E CB -0.400 29.337 29.700 0.061 0.000 0.924 73 E HN 0.393 nan 8.360 nan 0.000 0.502 74 G N 0.651 109.452 108.800 0.003 0.000 2.176 74 G HA2 -0.263 3.718 3.960 0.035 0.000 0.252 74 G HA3 -0.263 3.718 3.960 0.035 0.000 0.252 74 G C 0.051 174.985 174.900 0.056 0.000 1.024 74 G CA 0.276 45.384 45.100 0.013 0.000 0.755 74 G HN 0.238 nan 8.290 nan 0.000 0.507 75 V N 0.629 120.603 119.914 0.100 0.000 2.304 75 V HA 0.525 4.666 4.120 0.035 0.000 0.269 75 V C 0.277 176.525 176.094 0.256 0.000 1.036 75 V CA -0.571 61.808 62.300 0.132 0.000 0.840 75 V CB 1.627 33.511 31.823 0.101 0.000 1.036 75 V HN 0.303 nan 8.190 nan 0.000 0.466 76 V N 6.546 126.573 119.914 0.187 0.000 2.380 76 V HA 0.629 4.770 4.120 0.035 0.000 0.286 76 V C -0.253 175.870 176.094 0.047 0.000 1.015 76 V CA -0.485 61.909 62.300 0.156 0.000 0.834 76 V CB 1.707 33.579 31.823 0.081 0.000 1.009 76 V HN 0.689 nan 8.190 nan 0.000 0.428 77 V N 3.186 123.113 119.914 0.022 0.000 3.159 77 V HA 0.796 4.937 4.120 0.035 0.000 0.308 77 V C -2.967 172.977 176.094 -0.249 0.000 1.190 77 V CA -3.074 59.049 62.300 -0.296 0.000 1.037 77 V CB 2.389 34.162 31.823 -0.083 0.000 1.060 77 V HN 0.518 nan 8.190 nan 0.000 0.437 78 P HA 0.463 nan 4.420 nan 0.000 0.265 78 P C -0.586 176.808 177.300 0.157 0.000 1.187 78 P CA 0.694 63.718 63.100 -0.127 0.000 0.766 78 P CB 0.583 32.186 31.700 -0.162 0.000 0.820 79 A N 3.094 126.063 122.820 0.248 0.000 2.574 79 A HA 0.704 5.045 4.320 0.035 0.000 0.297 79 A C -1.250 176.439 177.584 0.175 0.000 1.062 79 A CA -0.530 51.649 52.037 0.237 0.000 0.686 79 A CB 1.028 20.251 19.000 0.371 0.000 1.285 79 A HN 0.395 nan 8.150 nan 0.000 0.403 80 I N 1.752 122.419 120.570 0.161 0.000 2.406 80 I HA 0.442 4.633 4.170 0.035 0.000 0.290 80 I C -0.743 175.465 176.117 0.152 0.000 0.999 80 I CA -1.019 60.366 61.300 0.141 0.000 1.124 80 I CB 2.032 40.089 38.000 0.094 0.000 1.289 80 I HN 0.323 nan 8.210 nan 0.000 0.441 81 V N 7.113 127.136 119.914 0.182 0.000 2.370 81 V HA 0.317 4.458 4.120 0.035 0.000 0.279 81 V C 0.051 176.140 176.094 -0.008 0.000 1.029 81 V CA -0.649 61.720 62.300 0.115 0.000 0.870 81 V CB 1.809 33.722 31.823 0.150 0.000 0.984 81 V HN 0.385 nan 8.190 nan 0.000 0.451 82 V N 5.391 125.250 119.914 -0.092 0.000 2.394 82 V HA 0.828 4.969 4.120 0.035 0.000 0.282 82 V C 0.894 176.855 176.094 -0.222 0.000 1.031 82 V CA 0.784 63.006 62.300 -0.130 0.000 0.881 82 V CB 0.598 32.349 31.823 -0.120 0.000 0.982 82 V HN 1.286 nan 8.190 nan 0.000 0.451 83 G N 5.010 113.689 108.800 -0.202 0.000 2.598 83 G HA2 -0.153 3.828 3.960 0.035 0.000 0.244 83 G HA3 -0.153 3.828 3.960 0.035 0.000 0.244 83 G C -0.706 174.031 174.900 -0.272 0.000 1.302 83 G CA 0.372 45.334 45.100 -0.229 0.000 0.903 83 G HN 0.990 nan 8.290 nan 0.000 0.575 84 D N -1.888 118.357 120.400 -0.258 0.000 2.859 84 D HA 0.784 5.444 4.640 0.035 0.000 0.223 84 D C 0.668 176.827 176.300 -0.234 0.000 1.218 84 D CA -0.625 53.222 54.000 -0.254 0.000 0.850 84 D CB 1.580 42.270 40.800 -0.182 0.000 1.656 84 D HN 0.474 nan 8.370 nan 0.000 0.484 85 R N 1.866 122.222 120.500 -0.241 0.000 3.730 85 R HA 0.263 4.624 4.340 0.035 0.000 0.089 85 R C -0.865 175.358 176.300 -0.129 0.000 0.744 85 R CA 0.252 56.251 56.100 -0.168 0.000 1.870 85 R CB -0.351 29.843 30.300 -0.178 0.000 1.596 85 R HN 0.558 nan 8.270 nan 0.000 0.447 94 A N 2.028 124.711 122.820 -0.229 0.000 2.440 94 A HA 0.283 4.624 4.320 0.035 0.000 0.251 94 A C 1.101 178.626 177.584 -0.099 0.000 1.089 94 A CA 0.058 51.913 52.037 -0.303 0.000 0.779 94 A CB 0.475 19.050 19.000 -0.708 0.000 1.022 94 A HN 0.505 nan 8.150 nan 0.000 0.492 95 K N 0.505 120.881 120.400 -0.039 0.000 2.314 95 K HA 0.071 4.412 4.320 0.035 0.000 0.198 95 K C 0.274 176.932 176.600 0.097 0.000 1.045 95 K CA 0.849 57.159 56.287 0.039 0.000 0.988 95 K CB 0.301 32.810 32.500 0.015 0.000 0.783 95 K HN 0.852 nan 8.250 nan 0.000 0.484 96 E N -0.402 119.867 120.200 0.115 0.000 2.446 96 E HA 0.180 4.551 4.350 0.035 0.000 0.276 96 E C -1.397 175.364 176.600 0.269 0.000 0.969 96 E CA -0.537 55.960 56.400 0.161 0.000 0.800 96 E CB 1.938 31.697 29.700 0.099 0.000 1.341 96 E HN -0.083 nan 8.360 nan 0.000 0.460 97 Q N 1.385 121.321 119.800 0.226 0.000 2.267 97 Q HA 0.286 4.647 4.340 0.035 0.000 0.255 97 Q C 0.193 176.324 176.000 0.218 0.000 0.923 97 Q CA 0.085 56.037 55.803 0.249 0.000 0.925 97 Q CB 1.047 29.873 28.738 0.146 0.000 1.195 97 Q HN 0.484 nan 8.270 nan 0.000 0.417 98 L N 1.295 122.680 121.223 0.270 0.000 2.642 98 L HA 0.145 4.505 4.340 0.035 0.000 0.233 98 L C 1.155 178.189 176.870 0.273 0.000 1.077 98 L CA 0.243 55.244 54.840 0.269 0.000 0.879 98 L CB 0.253 42.538 42.059 0.377 0.000 1.151 98 L HN 0.708 nan 8.230 nan 0.000 0.495 99 Y N -0.069 120.285 120.300 0.089 0.000 3.011 99 Y HA 0.161 4.731 4.550 0.035 0.000 0.231 99 Y C 0.579 176.539 175.900 0.101 0.000 0.983 99 Y CA -0.324 57.799 58.100 0.038 0.000 1.429 99 Y CB 0.837 39.281 38.460 -0.026 0.000 1.491 99 Y HN 0.239 nan 8.280 nan 0.000 0.444 100 H N -2.038 117.031 119.070 -0.001 0.000 2.960 100 H HA 0.312 4.889 4.556 0.035 0.000 0.323 100 H C 0.459 175.789 175.328 0.003 0.000 1.326 100 H CA -0.562 55.442 56.048 -0.074 0.000 1.124 100 H CB 0.840 30.454 29.762 -0.248 0.000 1.853 100 H HN -0.016 nan 8.280 nan 0.000 0.536 101 S N -0.829 115.017 115.700 0.244 0.000 2.515 101 S HA 0.051 4.541 4.470 0.035 0.000 0.231 101 S C 1.534 176.220 174.600 0.145 0.000 0.987 101 S CA 0.425 58.705 58.200 0.134 0.000 0.936 101 S CB -0.405 62.834 63.200 0.065 0.000 0.766 101 S HN 0.804 nan 8.310 nan 0.000 0.528 102 A N 1.440 124.472 122.820 0.353 0.000 2.348 102 A HA 0.280 4.620 4.320 0.035 0.000 0.224 102 A C 0.734 178.476 177.584 0.263 0.000 1.227 102 A CA -0.331 51.876 52.037 0.283 0.000 0.885 102 A CB -0.311 18.850 19.000 0.269 0.000 0.933 102 A HN 0.766 nan 8.150 nan 0.000 0.506 103 E N 0.116 120.358 120.200 0.071 0.000 2.415 103 E HA 0.304 4.674 4.350 0.035 0.000 0.262 103 E C -1.032 175.550 176.600 -0.031 0.000 1.038 103 E CA -0.364 56.003 56.400 -0.054 0.000 0.921 103 E CB 0.546 30.163 29.700 -0.137 0.000 0.950 103 E HN 0.100 nan 8.360 nan 0.000 0.438 104 L N 2.467 123.714 121.223 0.041 0.000 2.344 104 L HA 0.323 4.683 4.340 0.035 0.000 0.272 104 L C -0.341 176.611 176.870 0.138 0.000 1.035 104 L CA -0.390 54.460 54.840 0.017 0.000 0.807 104 L CB 1.534 43.633 42.059 0.067 0.000 1.237 104 L HN 0.603 nan 8.230 nan 0.000 0.442 105 H N 3.448 122.538 119.070 0.033 0.000 2.466 105 H HA 0.614 5.191 4.556 0.035 0.000 0.338 105 H C -0.970 174.360 175.328 0.004 0.000 1.091 105 H CA -0.836 55.219 56.048 0.013 0.000 1.207 105 H CB 1.835 31.601 29.762 0.007 0.000 1.466 105 H HN 0.278 nan 8.280 nan 0.000 0.493 106 L N 2.229 123.513 121.223 0.103 0.000 2.436 106 L HA 0.421 4.782 4.340 0.035 0.000 0.268 106 L C 0.290 177.149 176.870 -0.018 0.000 0.974 106 L CA -0.729 54.135 54.840 0.040 0.000 0.826 106 L CB 1.983 44.061 42.059 0.031 0.000 1.291 106 L HN 0.792 nan 8.230 nan 0.000 0.406 107 G N 2.186 110.971 108.800 -0.025 0.000 2.544 107 G HA2 0.270 4.251 3.960 0.035 0.000 0.242 107 G HA3 0.270 4.251 3.960 0.035 0.000 0.242 107 G C 1.055 175.882 174.900 -0.121 0.000 1.247 107 G CA -0.417 44.637 45.100 -0.078 0.000 0.840 107 G HN 0.797 nan 8.290 nan 0.000 0.578 108 I N -1.293 119.136 120.570 -0.234 0.000 2.530 108 I HA -0.124 4.066 4.170 0.035 0.000 0.257 108 I C 1.367 177.322 176.117 -0.270 0.000 1.179 108 I CA 1.042 62.166 61.300 -0.293 0.000 1.440 108 I CB -0.265 37.488 38.000 -0.411 0.000 1.087 108 I HN 0.378 nan 8.210 nan 0.000 0.440 109 H N 1.135 120.186 119.070 -0.032 0.000 2.529 109 H HA 0.257 4.833 4.556 0.034 0.000 0.277 109 H C 0.874 176.194 175.328 -0.013 0.000 1.004 109 H CA 0.290 56.324 56.048 -0.023 0.000 1.167 109 H CB 0.114 29.863 29.762 -0.021 0.000 1.445 109 H HN 0.622 nan 8.280 nan 0.000 0.554 110 Q N 0.316 120.152 119.800 0.059 0.000 2.179 110 Q HA 0.202 4.563 4.340 0.035 0.000 0.213 110 Q C 1.459 177.478 176.000 0.032 0.000 0.833 110 Q CA -0.114 55.718 55.803 0.048 0.000 0.990 110 Q CB 0.931 29.691 28.738 0.037 0.000 1.132 110 Q HN 0.338 nan 8.270 nan 0.000 0.493 111 L N 1.094 122.328 121.223 0.018 0.000 2.362 111 L HA -0.159 4.201 4.340 0.035 0.000 0.219 111 L C 2.317 179.189 176.870 0.004 0.000 1.134 111 L CA 1.120 55.959 54.840 -0.001 0.000 0.807 111 L CB -0.378 41.669 42.059 -0.020 0.000 0.927 111 L HN 0.384 nan 8.230 nan 0.000 0.447 112 E N 0.337 120.551 120.200 0.024 0.000 2.265 112 E HA -0.276 4.095 4.350 0.035 0.000 0.196 112 E C 1.580 178.214 176.600 0.056 0.000 0.996 112 E CA 0.945 57.364 56.400 0.031 0.000 0.832 112 E CB -0.261 29.464 29.700 0.041 0.000 0.756 112 E HN 0.611 nan 8.360 nan 0.000 0.491 113 Q N 0.567 120.412 119.800 0.074 0.000 2.515 113 Q HA 0.055 4.416 4.340 0.035 0.000 0.212 113 Q C 2.095 178.157 176.000 0.104 0.000 0.970 113 Q CA 0.224 56.110 55.803 0.138 0.000 0.941 113 Q CB -0.070 28.739 28.738 0.118 0.000 0.998 113 Q HN 0.372 nan 8.270 nan 0.000 0.518 114 L N 0.825 122.052 121.223 0.006 0.000 2.043 114 L HA -0.211 4.150 4.340 0.035 0.000 0.212 114 L C -0.673 176.128 176.870 -0.116 0.000 1.075 114 L CA 1.565 56.369 54.840 -0.062 0.000 0.752 114 L CB -1.339 40.645 42.059 -0.125 0.000 0.891 114 L HN 0.196 nan 8.230 nan 0.000 0.432 115 P HA -0.202 nan 4.420 nan 0.000 0.215 115 P C 1.137 178.346 177.300 -0.152 0.000 1.153 115 P CA 1.597 64.567 63.100 -0.218 0.000 0.853 115 P CB -0.059 31.467 31.700 -0.289 0.000 0.788 116 Y N -0.708 119.621 120.300 0.048 0.000 2.263 116 Y HA -0.127 4.443 4.550 0.033 0.000 0.292 116 Y C 2.571 178.501 175.900 0.052 0.000 1.130 116 Y CA 0.710 58.844 58.100 0.057 0.000 1.179 116 Y CB -0.692 37.795 38.460 0.045 0.000 0.998 116 Y HN -0.057 nan 8.280 nan 0.000 0.532 117 Q N -0.326 119.576 119.800 0.169 0.000 2.187 117 Q HA -0.079 4.281 4.340 0.035 0.000 0.199 117 Q C 2.515 178.570 176.000 0.091 0.000 0.957 117 Q CA 0.856 56.729 55.803 0.116 0.000 0.857 117 Q CB -0.624 28.166 28.738 0.087 0.000 0.929 117 Q HN 0.390 nan 8.270 nan 0.000 0.453 118 V N 2.010 121.961 119.914 0.061 0.000 2.295 118 V HA -0.243 3.897 4.120 0.035 0.000 0.246 118 V C 1.805 177.965 176.094 0.110 0.000 1.049 118 V CA 1.961 64.302 62.300 0.068 0.000 1.024 118 V CB -0.523 31.315 31.823 0.025 0.000 0.648 118 V HN 0.252 nan 8.190 nan 0.000 0.447 119 D N 0.500 120.975 120.400 0.124 0.000 2.133 119 D HA -0.210 4.450 4.640 0.035 0.000 0.192 119 D C 2.216 178.596 176.300 0.133 0.000 1.001 119 D CA 1.924 56.006 54.000 0.138 0.000 0.844 119 D CB -0.323 40.571 40.800 0.156 0.000 0.944 119 D HN 0.463 nan 8.370 nan 0.000 0.447 120 A N 0.933 123.831 122.820 0.131 0.000 1.902 120 A HA -0.037 4.304 4.320 0.035 0.000 0.217 120 A C 2.328 179.982 177.584 0.116 0.000 1.181 120 A CA 2.299 54.405 52.037 0.115 0.000 0.623 120 A CB -0.632 18.430 19.000 0.104 0.000 0.818 120 A HN 0.256 nan 8.150 nan 0.000 0.443 121 A N -0.321 122.572 122.820 0.121 0.000 1.898 121 A HA 0.026 4.367 4.320 0.035 0.000 0.216 121 A C 2.164 179.852 177.584 0.173 0.000 1.181 121 A CA 1.395 53.518 52.037 0.143 0.000 0.620 121 A CB -0.550 18.528 19.000 0.130 0.000 0.819 121 A HN 0.464 nan 8.150 nan 0.000 0.442 122 L N -0.760 120.551 121.223 0.147 0.000 2.027 122 L HA -0.170 4.191 4.340 0.035 0.000 0.206 122 L C 3.096 180.077 176.870 0.185 0.000 1.074 122 L CA 1.166 56.098 54.840 0.154 0.000 0.745 122 L CB -0.580 41.553 42.059 0.123 0.000 0.898 122 L HN 0.407 nan 8.230 nan 0.000 0.433 123 A N -0.223 122.685 122.820 0.146 0.000 1.933 123 A HA -0.242 4.098 4.320 0.035 0.000 0.218 123 A C 2.195 179.845 177.584 0.110 0.000 1.175 123 A CA 1.880 53.989 52.037 0.121 0.000 0.628 123 A CB -0.434 18.628 19.000 0.103 0.000 0.814 123 A HN 0.401 nan 8.150 nan 0.000 0.444 124 E N -0.842 119.432 120.200 0.123 0.000 2.106 124 E HA -0.138 4.233 4.350 0.035 0.000 0.192 124 E C 1.603 178.265 176.600 0.102 0.000 0.984 124 E CA 1.221 57.679 56.400 0.096 0.000 0.806 124 E CB -0.456 29.304 29.700 0.101 0.000 0.750 124 E HN 0.561 nan 8.360 nan 0.000 0.458 125 F N 0.522 120.490 119.950 0.031 0.000 2.102 125 F HA -0.130 4.417 4.527 0.033 0.000 0.298 125 F C 1.822 177.608 175.800 -0.023 0.000 1.105 125 F CA 1.474 59.471 58.000 -0.006 0.000 1.239 125 F CB -0.141 38.861 39.000 0.003 0.000 0.991 125 F HN 0.033 nan 8.300 nan 0.000 0.474 126 L N -0.058 121.260 121.223 0.158 0.000 2.079 126 L HA -0.235 4.125 4.340 0.035 0.000 0.210 126 L C 2.674 179.508 176.870 -0.060 0.000 1.081 126 L CA 1.600 56.471 54.840 0.051 0.000 0.752 126 L CB -0.696 41.426 42.059 0.104 0.000 0.896 126 L HN 0.125 nan 8.230 nan 0.000 0.433 127 R N 0.442 120.916 120.500 -0.043 0.000 2.081 127 R HA -0.137 4.223 4.340 0.035 0.000 0.235 127 R C 2.026 178.255 176.300 -0.118 0.000 1.131 127 R CA 1.385 57.446 56.100 -0.064 0.000 0.960 127 R CB -0.012 30.267 30.300 -0.036 0.000 0.856 127 R HN 0.338 nan 8.270 nan 0.000 0.436 128 L N 0.222 121.338 121.223 -0.178 0.000 2.616 128 L HA 0.313 4.673 4.340 0.035 0.000 0.229 128 L C 0.578 177.259 176.870 -0.315 0.000 1.110 128 L CA -0.364 54.350 54.840 -0.210 0.000 0.884 128 L CB 0.294 42.251 42.059 -0.170 0.000 1.115 128 L HN 0.112 nan 8.230 nan 0.000 0.481 129 A N 2.150 124.693 122.820 -0.461 0.000 2.540 129 A HA 0.283 4.624 4.320 0.035 0.000 0.239 129 A C -2.059 175.359 177.584 -0.275 0.000 1.061 129 A CA -0.655 51.064 52.037 -0.530 0.000 0.758 129 A CB -0.622 18.015 19.000 -0.604 0.000 0.991 129 A HN -0.001 nan 8.150 nan 0.000 0.502 130 P HA 0.352 nan 4.420 nan 0.000 0.286 130 P C -0.024 177.125 177.300 -0.252 0.000 1.269 130 P CA -0.236 62.716 63.100 -0.247 0.000 0.787 130 P CB 1.074 32.697 31.700 -0.129 0.000 0.920 131 V N 0.664 120.382 119.914 -0.326 0.000 3.083 131 V HA 0.400 4.540 4.120 0.035 0.000 0.306 131 V C 0.205 176.253 176.094 -0.078 0.000 1.077 131 V CA -0.609 61.544 62.300 -0.244 0.000 1.073 131 V CB 0.375 31.977 31.823 -0.367 0.000 1.081 131 V HN 0.435 nan 8.190 nan 0.000 0.474 132 E N 1.575 121.775 120.200 -0.001 0.000 2.200 132 E HA 0.412 4.782 4.350 0.035 0.000 0.283 132 E C -0.121 176.628 176.600 0.248 0.000 1.015 132 E CA -0.372 56.116 56.400 0.148 0.000 0.819 132 E CB 1.158 30.900 29.700 0.070 0.000 1.081 132 E HN 0.978 nan 8.360 nan 0.000 0.397 133 T N 1.850 116.602 114.554 0.330 0.000 2.907 133 T HA 0.092 4.463 4.350 0.035 0.000 0.298 133 T C 1.183 175.961 174.700 0.131 0.000 1.017 133 T CA -0.763 61.421 62.100 0.141 0.000 1.118 133 T CB 0.867 69.728 68.868 -0.011 0.000 0.948 133 T HN 0.305 nan 8.240 nan 0.000 0.531 134 M N 1.547 121.229 119.600 0.136 0.000 2.193 134 M HA 0.154 4.655 4.480 0.035 0.000 0.265 134 M C 2.638 178.988 176.300 0.084 0.000 1.071 134 M CA 1.073 56.447 55.300 0.124 0.000 1.140 134 M CB -2.047 30.641 32.600 0.146 0.000 1.369 134 M HN 0.880 nan 8.290 nan 0.000 0.423 135 A N 0.239 123.106 122.820 0.077 0.000 1.873 135 A HA -0.163 4.178 4.320 0.035 0.000 0.215 135 A C 2.031 179.613 177.584 -0.003 0.000 1.186 135 A CA 2.016 54.084 52.037 0.050 0.000 0.616 135 A CB -0.726 18.316 19.000 0.071 0.000 0.823 135 A HN 0.360 nan 8.150 nan 0.000 0.442 136 D N -0.800 119.537 120.400 -0.105 0.000 2.084 136 D HA -0.011 4.650 4.640 0.035 0.000 0.199 136 D C 0.415 176.564 176.300 -0.251 0.000 0.981 136 D CA 0.878 54.719 54.000 -0.265 0.000 0.841 136 D CB -0.209 40.242 40.800 -0.582 0.000 0.997 136 D HN 0.543 nan 8.370 nan 0.000 0.454 137 H N -0.439 118.662 119.070 0.053 0.000 2.473 137 H HA 0.337 4.914 4.556 0.034 0.000 0.327 137 H C 0.761 176.114 175.328 0.042 0.000 1.105 137 H CA -0.164 55.908 56.048 0.039 0.000 1.280 137 H CB 1.897 31.676 29.762 0.027 0.000 1.450 137 H HN 0.083 nan 8.280 nan 0.000 0.492 138 I N -1.259 119.399 120.570 0.147 0.000 4.730 138 I HA 0.146 4.337 4.170 0.035 0.000 0.332 138 I C 0.440 176.602 176.117 0.075 0.000 1.299 138 I CA -0.104 61.253 61.300 0.095 0.000 1.294 138 I CB 0.532 38.573 38.000 0.068 0.000 1.317 138 I HN 0.288 nan 8.210 nan 0.000 0.457 139 M N 0.819 120.465 119.600 0.077 0.000 2.811 139 M HA 0.490 4.991 4.480 0.035 0.000 0.303 139 M C -0.811 175.506 176.300 0.029 0.000 1.227 139 M CA -0.785 54.543 55.300 0.047 0.000 0.874 139 M CB 1.653 34.277 32.600 0.040 0.000 1.681 139 M HN -0.103 nan 8.290 nan 0.000 0.500 140 L N 2.673 123.902 121.223 0.011 0.000 2.433 140 L HA 0.248 4.609 4.340 0.035 0.000 0.275 140 L C 0.358 177.211 176.870 -0.029 0.000 1.128 140 L CA 0.355 55.190 54.840 -0.008 0.000 0.875 140 L CB 0.300 42.355 42.059 -0.007 0.000 1.171 140 L HN 0.917 nan 8.230 nan 0.000 0.463 147 P HA -0.292 nan 4.420 nan 0.000 0.230 147 P C 1.037 178.354 177.300 0.028 0.000 1.153 147 P CA 1.850 64.985 63.100 0.059 0.000 0.891 147 P CB 0.123 31.897 31.700 0.124 0.000 0.773 148 E N -1.270 118.936 120.200 0.010 0.000 2.021 148 E HA -0.045 4.326 4.350 0.035 0.000 0.189 148 E C 1.904 178.501 176.600 -0.006 0.000 0.980 148 E CA 0.848 57.247 56.400 -0.002 0.000 0.803 148 E CB -0.483 29.213 29.700 -0.005 0.000 0.766 148 E HN 0.244 nan 8.360 nan 0.000 0.449 149 L N 0.730 121.948 121.223 -0.009 0.000 2.478 149 L HA 0.027 4.388 4.340 0.035 0.000 0.223 149 L C 2.202 179.068 176.870 -0.006 0.000 1.140 149 L CA 0.096 54.929 54.840 -0.010 0.000 0.842 149 L CB -0.123 41.926 42.059 -0.017 0.000 0.953 149 L HN 0.042 nan 8.230 nan 0.000 0.452 150 S N -0.450 115.250 115.700 -0.000 0.000 2.584 150 S HA -0.077 4.414 4.470 0.035 0.000 0.240 150 S C 1.777 176.385 174.600 0.013 0.000 0.975 150 S CA 0.463 58.669 58.200 0.011 0.000 0.949 150 S CB -0.214 63.001 63.200 0.025 0.000 0.761 150 S HN 0.329 nan 8.310 nan 0.000 0.536 151 S N 1.333 117.035 115.700 0.003 0.000 2.701 151 S HA 0.039 4.530 4.470 0.035 0.000 0.220 151 S C 1.694 176.298 174.600 0.006 0.000 0.954 151 S CA -0.165 58.034 58.200 -0.003 0.000 0.936 151 S CB -0.106 63.087 63.200 -0.013 0.000 0.777 151 S HN 0.628 nan 8.310 nan 0.000 0.518 152 Q N 1.217 121.024 119.800 0.013 0.000 2.368 152 Q HA -0.197 4.164 4.340 0.035 0.000 0.210 152 Q C 1.570 177.598 176.000 0.046 0.000 0.982 152 Q CA 1.328 57.144 55.803 0.022 0.000 0.884 152 Q CB -0.134 28.614 28.738 0.016 0.000 0.933 152 Q HN 0.621 nan 8.270 nan 0.000 0.460 153 Q N 0.017 119.849 119.800 0.054 0.000 2.050 153 Q HA -0.133 4.228 4.340 0.035 0.000 0.202 153 Q C 2.188 178.234 176.000 0.077 0.000 0.980 153 Q CA 1.335 57.197 55.803 0.098 0.000 0.840 153 Q CB 0.006 28.769 28.738 0.041 0.000 0.898 153 Q HN 0.396 nan 8.270 nan 0.000 0.424 154 R N 0.366 120.877 120.500 0.019 0.000 2.120 154 R HA -0.128 4.233 4.340 0.035 0.000 0.234 154 R C 1.673 177.991 176.300 0.030 0.000 1.123 154 R CA 1.324 57.428 56.100 0.006 0.000 0.975 154 R CB 0.035 30.325 30.300 -0.016 0.000 0.866 154 R HN 0.249 nan 8.270 nan 0.000 0.446 155 D N 0.476 120.896 120.400 0.034 0.000 2.117 155 D HA -0.144 4.516 4.640 0.035 0.000 0.198 155 D C 1.752 178.084 176.300 0.052 0.000 0.982 155 D CA 0.745 54.765 54.000 0.034 0.000 0.828 155 D CB -0.177 40.637 40.800 0.024 0.000 0.967 155 D HN 0.053 nan 8.370 nan 0.000 0.464 156 L N 1.006 122.275 121.223 0.077 0.000 2.017 156 L HA -0.099 4.262 4.340 0.035 0.000 0.208 156 L C 2.093 179.040 176.870 0.129 0.000 1.073 156 L CA 1.982 56.879 54.840 0.095 0.000 0.745 156 L CB -0.853 41.275 42.059 0.114 0.000 0.894 156 L HN -0.012 nan 8.230 nan 0.000 0.432 157 A N -1.098 121.830 122.820 0.180 0.000 1.908 157 A HA -0.306 4.034 4.320 0.035 0.000 0.218 157 A C 2.313 179.953 177.584 0.093 0.000 1.181 157 A CA 1.987 54.127 52.037 0.170 0.000 0.627 157 A CB -0.737 18.323 19.000 0.101 0.000 0.818 157 A HN 0.654 nan 8.150 nan 0.000 0.445 158 Q N -0.909 118.928 119.800 0.062 0.000 2.050 158 Q HA -0.176 4.185 4.340 0.035 0.000 0.202 158 Q C 2.340 178.368 176.000 0.047 0.000 0.980 158 Q CA 1.861 57.690 55.803 0.043 0.000 0.840 158 Q CB -0.128 28.628 28.738 0.029 0.000 0.898 158 Q HN 0.668 nan 8.270 nan 0.000 0.424 159 R N -0.268 120.262 120.500 0.049 0.000 2.081 159 R HA -0.135 4.226 4.340 0.035 0.000 0.235 159 R C 2.123 178.453 176.300 0.051 0.000 1.131 159 R CA 1.356 57.482 56.100 0.043 0.000 0.960 159 R CB -0.199 30.124 30.300 0.038 0.000 0.856 159 R HN 0.285 nan 8.270 nan 0.000 0.436 160 L N -0.002 121.259 121.223 0.065 0.000 2.056 160 L HA -0.162 4.198 4.340 0.035 0.000 0.207 160 L C 2.714 179.629 176.870 0.075 0.000 1.078 160 L CA 1.416 56.298 54.840 0.071 0.000 0.749 160 L CB -0.398 41.716 42.059 0.090 0.000 0.901 160 L HN 0.350 nan 8.230 nan 0.000 0.433 161 Q N 0.006 119.851 119.800 0.075 0.000 2.224 161 Q HA -0.248 4.112 4.340 0.035 0.000 0.203 161 Q C 2.002 178.040 176.000 0.063 0.000 0.970 161 Q CA 1.334 57.177 55.803 0.068 0.000 0.865 161 Q CB 0.162 28.932 28.738 0.053 0.000 0.922 161 Q HN 0.372 nan 8.270 nan 0.000 0.445 162 E N -0.434 119.799 120.200 0.055 0.000 2.204 162 E HA -0.136 4.235 4.350 0.035 0.000 0.194 162 E C 1.610 178.245 176.600 0.058 0.000 0.989 162 E CA 0.857 57.289 56.400 0.053 0.000 0.824 162 E CB 0.279 30.003 29.700 0.042 0.000 0.756 162 E HN 0.241 nan 8.360 nan 0.000 0.477 163 R N -0.944 119.591 120.500 0.058 0.000 2.175 163 R HA 0.182 4.542 4.340 0.035 0.000 0.202 163 R C 1.446 177.787 176.300 0.070 0.000 1.018 163 R CA 0.500 56.633 56.100 0.055 0.000 1.029 163 R CB 0.386 30.713 30.300 0.044 0.000 0.959 163 R HN 0.137 nan 8.270 nan 0.000 0.480 164 L N -0.364 120.910 121.223 0.085 0.000 2.858 164 L HA 0.368 4.729 4.340 0.035 0.000 0.251 164 L C 0.701 177.654 176.870 0.139 0.000 1.149 164 L CA -0.485 54.418 54.840 0.104 0.000 0.955 164 L CB 1.224 43.341 42.059 0.098 0.000 1.289 164 L HN 0.049 nan 8.230 nan 0.000 0.542 165 G N -0.343 108.537 108.800 0.133 0.000 2.473 165 G HA2 0.565 4.546 3.960 0.035 0.000 0.321 165 G HA3 0.565 4.546 3.960 0.035 0.000 0.321 165 G C -1.699 173.328 174.900 0.212 0.000 1.200 165 G CA -0.323 44.859 45.100 0.136 0.000 0.963 165 G HN 0.078 nan 8.290 nan 0.000 0.483 166 Y N -0.545 119.796 120.300 0.070 0.000 2.553 166 Y HA 0.749 5.310 4.550 0.019 0.000 0.347 166 Y C -1.354 174.600 175.900 0.090 0.000 1.019 166 Y CA -1.820 56.321 58.100 0.067 0.000 1.032 166 Y CB 1.507 40.002 38.460 0.057 0.000 1.284 166 Y HN 0.407 nan 8.280 nan 0.000 0.466 167 L N 2.887 124.199 121.223 0.147 0.000 2.326 167 L HA 0.796 5.157 4.340 0.035 0.000 0.278 167 L C 0.347 177.315 176.870 0.164 0.000 1.092 167 L CA -0.030 54.867 54.840 0.095 0.000 0.810 167 L CB 0.846 42.966 42.059 0.102 0.000 1.153 167 L HN 1.017 nan 8.230 nan 0.000 0.439 168 G N 2.340 111.218 108.800 0.129 0.000 2.690 168 G HA2 0.510 4.491 3.960 0.035 0.000 0.293 168 G HA3 0.510 4.491 3.960 0.035 0.000 0.293 168 G C -1.737 173.216 174.900 0.089 0.000 1.399 168 G CA -0.500 44.656 45.100 0.094 0.000 0.890 168 G HN 0.424 nan 8.290 nan 0.000 0.485 169 V N 0.766 120.672 119.914 -0.013 0.000 2.509 169 V HA 0.752 4.893 4.120 0.035 0.000 0.284 169 V C -1.172 174.872 176.094 -0.082 0.000 1.047 169 V CA -0.535 61.797 62.300 0.054 0.000 0.952 169 V CB 0.432 32.288 31.823 0.056 0.000 0.988 169 V HN 0.586 nan 8.190 nan 0.000 0.469 170 Y N 4.596 124.952 120.300 0.093 0.000 2.524 170 Y HA 0.407 4.975 4.550 0.029 0.000 0.344 170 Y C -0.418 175.584 175.900 0.170 0.000 1.012 170 Y CA -0.788 57.397 58.100 0.141 0.000 1.068 170 Y CB 1.626 40.158 38.460 0.121 0.000 1.249 170 Y HN 0.700 nan 8.280 nan 0.000 0.468 171 Y N 3.562 124.034 120.300 0.287 0.000 2.544 171 Y HA 0.098 4.669 4.550 0.035 0.000 0.330 171 Y C 0.140 176.196 175.900 0.260 0.000 1.136 171 Y CA -0.929 57.328 58.100 0.263 0.000 1.417 171 Y CB 0.516 39.179 38.460 0.338 0.000 1.229 171 Y HN 0.454 nan 8.280 nan 0.000 0.532 172 K N 6.826 127.008 120.400 -0.363 0.000 2.220 172 K HA 0.325 4.666 4.320 0.035 0.000 0.283 172 K C -0.513 176.042 176.600 -0.076 0.000 1.098 172 K CA -0.360 55.832 56.287 -0.158 0.000 0.928 172 K CB 0.438 32.853 32.500 -0.141 0.000 1.214 172 K HN 0.596 nan 8.250 nan 0.000 0.442 173 R N 1.539 122.219 120.500 0.300 0.000 2.694 173 R HA -0.005 4.356 4.340 0.035 0.000 0.268 173 R C -0.111 176.275 176.300 0.143 0.000 1.061 173 R CA -0.372 55.993 56.100 0.442 0.000 1.133 173 R CB 0.353 30.977 30.300 0.541 0.000 1.020 173 R HN 0.600 nan 8.270 nan 0.000 0.475 174 D N 2.617 123.063 120.400 0.077 0.000 2.339 174 D HA 0.117 4.778 4.640 0.035 0.000 0.241 174 D C -1.757 174.203 176.300 -0.567 0.000 1.183 174 D CA -2.448 51.462 54.000 -0.150 0.000 0.859 174 D CB 1.444 42.212 40.800 -0.053 0.000 1.067 174 D HN 0.165 nan 8.370 nan 0.000 0.484 175 P HA -0.074 nan 4.420 nan 0.000 0.220 175 P C 0.659 177.491 177.300 -0.779 0.000 1.148 175 P CA 0.665 62.909 63.100 -1.426 0.000 0.803 175 P CB 0.380 31.683 31.700 -0.662 0.000 0.782 176 D N -0.961 119.206 120.400 -0.387 0.000 2.310 176 D HA -0.082 4.579 4.640 0.035 0.000 0.212 176 D C 1.608 177.842 176.300 -0.112 0.000 0.965 176 D CA 0.821 54.710 54.000 -0.184 0.000 0.879 176 D CB -0.140 40.592 40.800 -0.114 0.000 0.921 176 D HN 0.250 nan 8.370 nan 0.000 0.510 177 R N -0.489 119.932 120.500 -0.133 0.000 2.362 177 R HA 0.163 4.524 4.340 0.035 0.000 0.227 177 R C 0.434 176.837 176.300 0.172 0.000 0.905 177 R CA -0.279 55.833 56.100 0.020 0.000 1.067 177 R CB 0.371 30.701 30.300 0.049 0.000 1.078 177 R HN 0.135 nan 8.270 nan 0.000 0.516 178 F N 0.975 120.939 119.950 0.023 0.000 2.572 178 F HA -0.125 4.421 4.527 0.032 0.000 0.370 178 F C 1.849 177.652 175.800 0.006 0.000 1.103 178 F CA -0.828 57.177 58.000 0.008 0.000 1.286 178 F CB 0.647 39.643 39.000 -0.007 0.000 1.105 178 F HN -0.018 nan 8.300 nan 0.000 0.583 179 L N 4.428 125.765 121.223 0.191 0.000 2.089 179 L HA -0.253 4.108 4.340 0.035 0.000 0.213 179 L C 2.627 179.545 176.870 0.080 0.000 1.079 179 L CA 1.891 56.789 54.840 0.097 0.000 0.758 179 L CB -0.578 41.510 42.059 0.048 0.000 0.891 179 L HN 0.645 nan 8.230 nan 0.000 0.433 180 R N -1.483 119.074 120.500 0.095 0.000 2.276 180 R HA -0.009 4.352 4.340 0.035 0.000 0.203 180 R C 1.249 177.595 176.300 0.077 0.000 1.017 180 R CA 1.490 57.630 56.100 0.066 0.000 1.010 180 R CB -0.702 29.627 30.300 0.050 0.000 0.900 180 R HN 0.512 nan 8.270 nan 0.000 0.469 181 N N 0.154 118.918 118.700 0.107 0.000 2.254 181 N HA 0.180 4.941 4.740 0.035 0.000 0.190 181 N C -0.350 175.185 175.510 0.043 0.000 1.107 181 N CA -0.414 52.675 53.050 0.065 0.000 0.869 181 N CB 0.459 38.974 38.487 0.046 0.000 0.983 181 N HN 0.031 nan 8.380 nan 0.000 0.487 182 L N 1.907 123.163 121.223 0.056 0.000 2.417 182 L HA 0.280 4.640 4.340 0.035 0.000 0.268 182 L C -1.998 174.902 176.870 0.050 0.000 1.158 182 L CA -1.761 53.110 54.840 0.051 0.000 0.819 182 L CB 0.049 42.143 42.059 0.059 0.000 1.112 182 L HN -0.189 nan 8.230 nan 0.000 0.458 183 P HA -0.023 nan 4.420 nan 0.000 0.266 183 P C 0.149 177.503 177.300 0.090 0.000 1.195 183 P CA -0.027 63.117 63.100 0.072 0.000 0.768 183 P CB 0.774 32.527 31.700 0.089 0.000 0.838 184 A N 2.618 125.486 122.820 0.080 0.000 2.093 184 A HA -0.262 4.079 4.320 0.035 0.000 0.222 184 A C 1.957 179.599 177.584 0.097 0.000 1.162 184 A CA 1.619 53.698 52.037 0.070 0.000 0.655 184 A CB -1.608 17.427 19.000 0.057 0.000 0.805 184 A HN 0.714 nan 8.150 nan 0.000 0.461 185 Y N 0.238 120.549 120.300 0.019 0.000 2.176 185 Y HA -0.084 4.486 4.550 0.034 0.000 0.291 185 Y C 2.229 178.147 175.900 0.031 0.000 1.122 185 Y CA 2.116 60.230 58.100 0.023 0.000 1.128 185 Y CB -0.205 38.265 38.460 0.018 0.000 1.005 185 Y HN 0.330 nan 8.280 nan 0.000 0.509 186 E N -0.231 120.038 120.200 0.115 0.000 2.153 186 E HA -0.164 4.207 4.350 0.035 0.000 0.194 186 E C 2.447 179.035 176.600 -0.021 0.000 0.988 186 E CA 1.261 57.674 56.400 0.021 0.000 0.811 186 E CB -0.356 29.412 29.700 0.113 0.000 0.746 186 E HN 0.320 nan 8.360 nan 0.000 0.466 187 S N 0.099 115.805 115.700 0.011 0.000 2.359 187 S HA -0.257 4.233 4.470 0.035 0.000 0.224 187 S C 1.954 176.559 174.600 0.009 0.000 1.035 187 S CA 1.605 59.815 58.200 0.016 0.000 1.018 187 S CB -0.230 62.980 63.200 0.018 0.000 0.876 187 S HN 0.397 nan 8.310 nan 0.000 0.448 188 Q N 0.528 120.308 119.800 -0.032 0.000 2.096 188 Q HA -0.187 4.174 4.340 0.035 0.000 0.204 188 Q C 1.887 177.860 176.000 -0.045 0.000 0.982 188 Q CA 1.386 57.176 55.803 -0.021 0.000 0.850 188 Q CB -0.234 28.461 28.738 -0.072 0.000 0.901 188 Q HN 0.421 nan 8.270 nan 0.000 0.422 189 K N 0.284 120.586 120.400 -0.162 0.000 2.057 189 K HA -0.147 4.194 4.320 0.035 0.000 0.207 189 K C 2.259 178.831 176.600 -0.046 0.000 1.049 189 K CA 1.047 57.244 56.287 -0.150 0.000 0.931 189 K CB -0.267 32.096 32.500 -0.227 0.000 0.714 189 K HN 0.225 nan 8.250 nan 0.000 0.440 190 L N 0.996 122.215 121.223 -0.007 0.000 2.056 190 L HA -0.157 4.204 4.340 0.035 0.000 0.207 190 L C 2.446 179.350 176.870 0.057 0.000 1.078 190 L CA 1.782 56.638 54.840 0.027 0.000 0.749 190 L CB -0.760 41.324 42.059 0.041 0.000 0.901 190 L HN 0.290 nan 8.230 nan 0.000 0.433 191 H N -0.649 118.411 119.070 -0.017 0.000 2.319 191 H HA -0.206 4.370 4.556 0.034 0.000 0.299 191 H C 2.031 177.370 175.328 0.018 0.000 1.092 191 H CA 2.228 58.277 56.048 0.001 0.000 1.302 191 H CB 0.216 29.974 29.762 -0.007 0.000 1.373 191 H HN 0.541 nan 8.280 nan 0.000 0.497 192 Q N -0.042 119.704 119.800 -0.089 0.000 2.084 192 Q HA -0.109 4.252 4.340 0.035 0.000 0.202 192 Q C 2.546 178.507 176.000 -0.065 0.000 0.978 192 Q CA 1.161 56.893 55.803 -0.119 0.000 0.844 192 Q CB -0.061 28.643 28.738 -0.056 0.000 0.898 192 Q HN 0.522 nan 8.270 nan 0.000 0.426 193 A N 0.656 123.461 122.820 -0.025 0.000 1.930 193 A HA -0.152 4.189 4.320 0.035 0.000 0.217 193 A C 2.027 179.641 177.584 0.049 0.000 1.175 193 A CA 1.205 53.248 52.037 0.011 0.000 0.627 193 A CB -0.407 18.599 19.000 0.012 0.000 0.815 193 A HN 0.280 nan 8.150 nan 0.000 0.443 194 M N -0.970 118.654 119.600 0.040 0.000 2.175 194 M HA -0.192 4.309 4.480 0.035 0.000 0.264 194 M C 2.379 178.846 176.300 0.278 0.000 1.063 194 M CA 1.419 56.804 55.300 0.142 0.000 1.119 194 M CB -0.399 32.228 32.600 0.045 0.000 1.377 194 M HN 0.491 nan 8.290 nan 0.000 0.415 195 Q N -0.495 119.335 119.800 0.050 0.000 2.084 195 Q HA -0.134 4.226 4.340 0.035 0.000 0.202 195 Q C 2.016 178.071 176.000 0.092 0.000 0.978 195 Q CA 1.905 57.723 55.803 0.024 0.000 0.844 195 Q CB -0.308 28.341 28.738 -0.149 0.000 0.898 195 Q HN 0.493 nan 8.270 nan 0.000 0.426 196 T N 0.311 114.905 114.554 0.067 0.000 2.708 196 T HA -0.179 4.191 4.350 0.035 0.000 0.266 196 T C 1.981 176.739 174.700 0.097 0.000 1.037 196 T CA 1.479 63.619 62.100 0.068 0.000 1.146 196 T CB -0.331 68.564 68.868 0.044 0.000 0.865 196 T HN 0.252 nan 8.240 nan 0.000 0.435 197 S N -0.128 115.663 115.700 0.152 0.000 2.368 197 S HA -0.141 4.350 4.470 0.035 0.000 0.225 197 S C 1.880 176.558 174.600 0.130 0.000 1.030 197 S CA 1.022 59.331 58.200 0.181 0.000 0.999 197 S CB -0.565 62.816 63.200 0.300 0.000 0.844 197 S HN 0.573 nan 8.310 nan 0.000 0.459 198 Y N 1.988 122.315 120.300 0.045 0.000 2.181 198 Y HA -0.031 4.539 4.550 0.034 0.000 0.288 198 Y C 2.597 178.396 175.900 -0.167 0.000 1.146 198 Y CA 2.069 60.044 58.100 -0.210 0.000 1.164 198 Y CB -0.344 37.946 38.460 -0.282 0.000 0.982 198 Y HN 0.226 nan 8.280 nan 0.000 0.515 199 R N 0.519 121.056 120.500 0.061 0.000 2.103 199 R HA -0.255 4.106 4.340 0.035 0.000 0.242 199 R C 2.334 178.622 176.300 -0.019 0.000 1.142 199 R CA 2.085 58.207 56.100 0.037 0.000 0.960 199 R CB -0.402 29.968 30.300 0.116 0.000 0.858 199 R HN 0.531 nan 8.270 nan 0.000 0.439 200 E N 0.214 120.401 120.200 -0.021 0.000 2.077 200 E HA -0.198 4.173 4.350 0.035 0.000 0.193 200 E C 1.931 178.478 176.600 -0.088 0.000 0.989 200 E CA 1.488 57.873 56.400 -0.026 0.000 0.800 200 E CB -0.091 29.606 29.700 -0.004 0.000 0.746 200 E HN 0.450 nan 8.360 nan 0.000 0.452 201 I N 0.397 120.846 120.570 -0.201 0.000 2.142 201 I HA -0.277 3.913 4.170 0.035 0.000 0.240 201 I C 2.433 178.411 176.117 -0.232 0.000 1.078 201 I CA 0.814 61.952 61.300 -0.270 0.000 1.343 201 I CB -0.294 37.388 38.000 -0.531 0.000 1.046 201 I HN 0.061 nan 8.210 nan 0.000 0.405 202 V N 1.009 120.700 119.914 -0.371 0.000 2.261 202 V HA -0.288 3.852 4.120 0.035 0.000 0.246 202 V C 2.426 178.444 176.094 -0.127 0.000 1.047 202 V CA 1.857 63.912 62.300 -0.408 0.000 1.015 202 V CB -0.521 30.832 31.823 -0.782 0.000 0.642 202 V HN 0.361 nan 8.190 nan 0.000 0.446 203 L N 0.735 121.951 121.223 -0.012 0.000 2.127 203 L HA -0.179 4.182 4.340 0.035 0.000 0.211 203 L C 2.479 179.430 176.870 0.135 0.000 1.089 203 L CA 1.993 56.925 54.840 0.154 0.000 0.757 203 L CB -0.492 41.663 42.059 0.159 0.000 0.899 203 L HN 0.584 nan 8.230 nan 0.000 0.434 204 S N -2.269 113.470 115.700 0.066 0.000 2.524 204 S HA -0.112 4.379 4.470 0.035 0.000 0.216 204 S C 1.858 176.472 174.600 0.023 0.000 0.987 204 S CA -0.255 57.970 58.200 0.042 0.000 0.909 204 S CB -0.381 62.816 63.200 -0.006 0.000 0.781 204 S HN 0.417 nan 8.310 nan 0.000 0.521 205 Y N 1.695 121.930 120.300 -0.109 0.000 2.081 205 Y HA -0.079 4.491 4.550 0.034 0.000 0.280 205 Y C 1.056 176.739 175.900 -0.362 0.000 1.163 205 Y CA 1.936 59.853 58.100 -0.305 0.000 1.135 205 Y CB -0.215 37.966 38.460 -0.465 0.000 0.970 205 Y HN 0.357 nan 8.280 nan 0.000 0.498 206 F N -0.485 119.559 119.950 0.157 0.000 2.660 206 F HA 0.225 4.773 4.527 0.035 0.000 0.302 206 F C 0.622 176.431 175.800 0.014 0.000 1.103 206 F CA -0.302 57.724 58.000 0.042 0.000 1.340 206 F CB -0.193 38.853 39.000 0.077 0.000 1.048 206 F HN -0.263 nan 8.300 nan 0.000 0.551 207 S N 3.080 118.856 115.700 0.127 0.000 2.513 207 S HA 0.324 4.815 4.470 0.035 0.000 0.276 207 S C -2.186 172.426 174.600 0.019 0.000 1.254 207 S CA -1.139 57.108 58.200 0.078 0.000 1.053 207 S CB 0.697 63.936 63.200 0.066 0.000 0.958 207 S HN -0.041 nan 8.310 nan 0.000 0.491 208 P HA 0.126 nan 4.420 nan 0.000 0.274 208 P C 0.233 177.527 177.300 -0.009 0.000 1.231 208 P CA -0.232 62.867 63.100 -0.001 0.000 0.790 208 P CB 0.264 31.969 31.700 0.008 0.000 0.951 209 N N -0.838 117.850 118.700 -0.020 0.000 2.661 209 N HA -0.166 4.594 4.740 0.035 0.000 0.249 209 N C 0.036 175.534 175.510 -0.019 0.000 1.142 209 N CA 0.860 53.898 53.050 -0.019 0.000 0.727 209 N CB -0.672 37.809 38.487 -0.010 0.000 1.099 209 N HN 0.676 nan 8.380 nan 0.000 0.558 210 S N -0.205 115.479 115.700 -0.027 0.000 2.624 210 S HA 0.297 4.787 4.470 0.035 0.000 0.263 210 S C 0.448 175.025 174.600 -0.038 0.000 1.287 210 S CA -0.451 57.733 58.200 -0.027 0.000 0.990 210 S CB 0.998 64.183 63.200 -0.026 0.000 0.950 210 S HN 0.239 nan 8.310 nan 0.000 0.561 211 N N 0.830 119.510 118.700 -0.033 0.000 3.250 211 N HA 0.243 5.004 4.740 0.035 0.000 0.307 211 N C 0.544 176.023 175.510 -0.051 0.000 1.355 211 N CA -0.217 52.812 53.050 -0.036 0.000 1.192 211 N CB 0.362 38.836 38.487 -0.022 0.000 1.478 211 N HN 0.554 nan 8.380 nan 0.000 0.543 212 L N 0.286 121.463 121.223 -0.076 0.000 2.027 212 L HA -0.049 4.311 4.340 0.035 0.000 0.206 212 L C 1.625 178.429 176.870 -0.110 0.000 1.074 212 L CA 1.818 56.595 54.840 -0.106 0.000 0.745 212 L CB -0.321 41.637 42.059 -0.167 0.000 0.898 212 L HN 0.357 nan 8.230 nan 0.000 0.433 213 N N -0.204 118.438 118.700 -0.097 0.000 2.104 213 N HA -0.279 4.482 4.740 0.035 0.000 0.190 213 N C 1.817 177.283 175.510 -0.074 0.000 1.024 213 N CA 1.728 54.722 53.050 -0.094 0.000 0.853 213 N CB -0.297 38.166 38.487 -0.041 0.000 1.008 213 N HN 0.637 nan 8.380 nan 0.000 0.424 214 Q N 0.768 120.541 119.800 -0.046 0.000 2.096 214 Q HA -0.090 4.271 4.340 0.035 0.000 0.204 214 Q C 1.742 177.730 176.000 -0.021 0.000 0.982 214 Q CA 1.844 57.632 55.803 -0.025 0.000 0.850 214 Q CB 0.028 28.756 28.738 -0.017 0.000 0.901 214 Q HN 0.197 nan 8.270 nan 0.000 0.422 215 S N 0.604 116.282 115.700 -0.036 0.000 2.368 215 S HA -0.090 4.401 4.470 0.035 0.000 0.224 215 S C 1.891 176.479 174.600 -0.021 0.000 1.029 215 S CA 1.265 59.449 58.200 -0.026 0.000 0.988 215 S CB -0.251 62.918 63.200 -0.053 0.000 0.838 215 S HN 0.392 nan 8.310 nan 0.000 0.462 216 I N 1.918 122.435 120.570 -0.089 0.000 2.179 216 I HA -0.213 3.978 4.170 0.035 0.000 0.242 216 I C 2.087 178.201 176.117 -0.005 0.000 1.088 216 I CA 1.256 62.486 61.300 -0.117 0.000 1.357 216 I CB -0.529 37.258 38.000 -0.356 0.000 1.051 216 I HN 0.155 nan 8.210 nan 0.000 0.409 217 D N 0.698 121.082 120.400 -0.027 0.000 2.104 217 D HA -0.231 4.430 4.640 0.035 0.000 0.194 217 D C 1.887 178.232 176.300 0.076 0.000 0.994 217 D CA 1.242 55.261 54.000 0.032 0.000 0.830 217 D CB -0.679 40.132 40.800 0.018 0.000 0.959 217 D HN 0.337 nan 8.370 nan 0.000 0.452 218 N N -0.296 118.447 118.700 0.071 0.000 2.060 218 N HA -0.225 4.536 4.740 0.035 0.000 0.195 218 N C 1.962 177.551 175.510 0.132 0.000 1.028 218 N CA 1.006 54.108 53.050 0.086 0.000 0.861 218 N CB -0.299 38.231 38.487 0.072 0.000 1.029 218 N HN 0.147 nan 8.380 nan 0.000 0.428 219 F N 1.593 121.565 119.950 0.037 0.000 2.102 219 F HA -0.114 4.434 4.527 0.035 0.000 0.298 219 F C 2.265 178.128 175.800 0.104 0.000 1.105 219 F CA 1.060 59.105 58.000 0.075 0.000 1.239 219 F CB -0.359 38.688 39.000 0.077 0.000 0.991 219 F HN -0.159 nan 8.300 nan 0.000 0.474 220 V N 0.917 120.971 119.914 0.234 0.000 2.515 220 V HA -0.281 3.860 4.120 0.035 0.000 0.250 220 V C 2.098 178.249 176.094 0.095 0.000 1.058 220 V CA 1.872 64.275 62.300 0.172 0.000 1.064 220 V CB -0.860 31.091 31.823 0.214 0.000 0.675 220 V HN 0.365 nan 8.190 nan 0.000 0.461 221 N N 0.115 118.887 118.700 0.120 0.000 2.104 221 N HA -0.149 4.612 4.740 0.035 0.000 0.190 221 N C 1.817 177.496 175.510 0.281 0.000 1.024 221 N CA 1.669 54.867 53.050 0.247 0.000 0.853 221 N CB -0.353 38.258 38.487 0.207 0.000 1.008 221 N HN 0.419 nan 8.380 nan 0.000 0.424 222 M N 0.416 120.065 119.600 0.082 0.000 2.086 222 M HA -0.094 4.407 4.480 0.035 0.000 0.261 222 M C 2.243 178.525 176.300 -0.029 0.000 1.067 222 M CA 1.543 56.854 55.300 0.018 0.000 1.116 222 M CB -0.322 32.217 32.600 -0.102 0.000 1.348 222 M HN 0.147 nan 8.290 nan 0.000 0.407 223 A N -0.067 122.650 122.820 -0.171 0.000 1.908 223 A HA -0.211 4.129 4.320 0.035 0.000 0.218 223 A C 2.009 179.584 177.584 -0.015 0.000 1.181 223 A CA 1.559 53.516 52.037 -0.134 0.000 0.627 223 A CB -0.984 17.923 19.000 -0.155 0.000 0.818 223 A HN 0.534 nan 8.150 nan 0.000 0.445 224 F N -0.850 119.001 119.950 -0.164 0.000 2.098 224 F HA -0.049 4.496 4.527 0.031 0.000 0.294 224 F C 1.858 177.426 175.800 -0.387 0.000 1.107 224 F CA 1.665 59.437 58.000 -0.379 0.000 1.234 224 F CB -0.194 38.416 39.000 -0.649 0.000 1.002 224 F HN 0.193 nan 8.300 nan 0.000 0.472 225 F N 0.069 120.061 119.950 0.070 0.000 2.456 225 F HA 0.088 4.634 4.527 0.031 0.000 0.298 225 F C 2.275 178.138 175.800 0.105 0.000 1.104 225 F CA 0.735 58.780 58.000 0.075 0.000 1.435 225 F CB -0.612 38.489 39.000 0.168 0.000 1.078 225 F HN 0.045 nan 8.300 nan 0.000 0.546 226 A N -0.708 122.211 122.820 0.165 0.000 2.307 226 A HA 0.092 4.433 4.320 0.035 0.000 0.218 226 A C 0.475 178.009 177.584 -0.084 0.000 1.228 226 A CA 0.359 52.498 52.037 0.172 0.000 0.857 226 A CB -0.583 18.486 19.000 0.116 0.000 0.897 226 A HN 0.297 nan 8.150 nan 0.000 0.495 227 D N -0.475 119.725 120.400 -0.334 0.000 2.697 227 D HA -0.144 4.517 4.640 0.035 0.000 0.235 227 D C 0.125 176.238 176.300 -0.312 0.000 1.167 227 D CA 0.946 54.616 54.000 -0.551 0.000 0.656 227 D CB -1.765 38.227 40.800 -1.346 0.000 1.025 227 D HN 0.874 nan 8.370 nan 0.000 0.419 228 V N -0.593 119.235 119.914 -0.144 0.000 2.583 228 V HA 0.736 4.877 4.120 0.035 0.000 0.287 228 V C -1.635 174.424 176.094 -0.058 0.000 1.051 228 V CA -1.230 61.023 62.300 -0.079 0.000 1.010 228 V CB 1.215 33.018 31.823 -0.034 0.000 0.988 228 V HN 0.184 nan 8.190 nan 0.000 0.478 229 P HA 0.202 nan 4.420 nan 0.000 0.272 229 P C 1.078 178.369 177.300 -0.014 0.000 1.230 229 P CA -0.251 62.812 63.100 -0.061 0.000 0.788 229 P CB 1.351 33.013 31.700 -0.062 0.000 0.949 230 V N 1.404 121.308 119.914 -0.016 0.000 2.392 230 V HA -0.254 3.887 4.120 0.035 0.000 0.249 230 V C 2.718 178.823 176.094 0.018 0.000 1.059 230 V CA 2.841 65.153 62.300 0.019 0.000 1.051 230 V CB -2.067 29.758 31.823 0.004 0.000 0.658 230 V HN 0.786 nan 8.190 nan 0.000 0.455 231 T N -2.253 112.299 114.554 -0.003 0.000 2.778 231 T HA -0.266 4.105 4.350 0.035 0.000 0.269 231 T C 1.896 176.601 174.700 0.009 0.000 1.050 231 T CA 1.309 63.408 62.100 -0.003 0.000 1.137 231 T CB -0.297 68.563 68.868 -0.014 0.000 0.860 231 T HN 0.290 nan 8.240 nan 0.000 0.468 232 K N 0.659 121.070 120.400 0.017 0.000 2.103 232 K HA 0.085 4.426 4.320 0.035 0.000 0.204 232 K C 2.372 179.019 176.600 0.079 0.000 1.052 232 K CA 0.776 57.085 56.287 0.037 0.000 0.945 232 K CB -0.631 31.887 32.500 0.030 0.000 0.722 232 K HN 0.382 nan 8.250 nan 0.000 0.443 233 V N 0.976 120.953 119.914 0.105 0.000 2.358 233 V HA -0.203 3.938 4.120 0.035 0.000 0.246 233 V C 2.471 178.566 176.094 0.002 0.000 1.047 233 V CA 1.315 63.707 62.300 0.153 0.000 1.035 233 V CB -0.413 31.560 31.823 0.250 0.000 0.658 233 V HN -0.034 nan 8.190 nan 0.000 0.452 234 V N 1.360 121.276 119.914 0.004 0.000 2.332 234 V HA -0.322 3.819 4.120 0.035 0.000 0.248 234 V C 2.569 178.663 176.094 -0.000 0.000 1.055 234 V CA 2.469 64.759 62.300 -0.016 0.000 1.038 234 V CB -0.956 30.860 31.823 -0.012 0.000 0.651 234 V HN 0.880 nan 8.190 nan 0.000 0.450 235 E N 0.372 120.574 120.200 0.004 0.000 2.106 235 E HA -0.195 4.176 4.350 0.035 0.000 0.192 235 E C 2.167 178.764 176.600 -0.005 0.000 0.984 235 E CA 1.645 58.052 56.400 0.011 0.000 0.806 235 E CB -0.444 29.266 29.700 0.018 0.000 0.750 235 E HN 0.556 nan 8.360 nan 0.000 0.458 236 I N 1.260 121.815 120.570 -0.025 0.000 2.163 236 I HA -0.291 3.900 4.170 0.035 0.000 0.243 236 I C 2.749 178.645 176.117 -0.368 0.000 1.085 236 I CA 1.852 63.077 61.300 -0.125 0.000 1.347 236 I CB -0.488 37.453 38.000 -0.098 0.000 1.044 236 I HN 0.255 nan 8.210 nan 0.000 0.408 237 H N 0.878 119.555 119.070 -0.654 0.000 2.319 237 H HA -0.245 4.332 4.556 0.035 0.000 0.297 237 H C 2.291 177.470 175.328 -0.249 0.000 1.097 237 H CA 2.247 57.922 56.048 -0.622 0.000 1.285 237 H CB -0.081 29.435 29.762 -0.411 0.000 1.368 237 H HN 0.169 nan 8.280 nan 0.000 0.495 238 M N -0.103 119.430 119.600 -0.112 0.000 2.159 238 M HA -0.145 4.356 4.480 0.035 0.000 0.263 238 M C 2.233 178.472 176.300 -0.102 0.000 1.063 238 M CA 1.892 57.145 55.300 -0.078 0.000 1.110 238 M CB -0.077 32.529 32.600 0.010 0.000 1.374 238 M HN 0.419 nan 8.290 nan 0.000 0.411 239 E N 0.088 120.238 120.200 -0.084 0.000 2.085 239 E HA -0.189 4.181 4.350 0.035 0.000 0.194 239 E C 1.931 178.495 176.600 -0.061 0.000 0.994 239 E CA 1.008 57.380 56.400 -0.045 0.000 0.801 239 E CB -0.030 29.665 29.700 -0.009 0.000 0.743 239 E HN 0.315 nan 8.360 nan 0.000 0.453 240 L N 0.313 121.457 121.223 -0.132 0.000 2.156 240 L HA -0.096 4.265 4.340 0.035 0.000 0.208 240 L C 2.198 179.001 176.870 -0.112 0.000 1.095 240 L CA 1.254 56.038 54.840 -0.094 0.000 0.770 240 L CB -0.729 41.243 42.059 -0.144 0.000 0.914 240 L HN 0.316 nan 8.230 nan 0.000 0.439 241 M N -0.661 118.785 119.600 -0.257 0.000 2.159 241 M HA -0.184 4.316 4.480 0.035 0.000 0.263 241 M C 1.839 178.136 176.300 -0.006 0.000 1.063 241 M CA 1.261 56.453 55.300 -0.181 0.000 1.110 241 M CB -1.175 31.282 32.600 -0.238 0.000 1.374 241 M HN 0.142 nan 8.290 nan 0.000 0.411 242 D N 0.522 120.916 120.400 -0.011 0.000 2.108 242 D HA -0.214 4.447 4.640 0.035 0.000 0.190 242 D C 1.925 178.259 176.300 0.057 0.000 0.995 242 D CA 1.657 55.670 54.000 0.023 0.000 0.834 242 D CB -0.286 40.522 40.800 0.012 0.000 0.967 242 D HN 0.469 nan 8.370 nan 0.000 0.446 243 E N -0.851 119.395 120.200 0.077 0.000 2.097 243 E HA -0.217 4.154 4.350 0.035 0.000 0.196 243 E C 2.099 178.759 176.600 0.100 0.000 1.000 243 E CA 0.963 57.416 56.400 0.088 0.000 0.804 243 E CB -0.259 29.510 29.700 0.116 0.000 0.740 243 E HN 0.343 nan 8.360 nan 0.000 0.454 244 F N 0.198 120.108 119.950 -0.066 0.000 2.206 244 F HA -0.018 4.530 4.527 0.035 0.000 0.298 244 F C 2.474 178.260 175.800 -0.023 0.000 1.090 244 F CA 0.632 58.597 58.000 -0.058 0.000 1.323 244 F CB -0.107 38.828 39.000 -0.108 0.000 1.028 244 F HN 0.119 nan 8.300 nan 0.000 0.492 245 A N 0.237 123.151 122.820 0.156 0.000 1.940 245 A HA -0.217 4.123 4.320 0.035 0.000 0.219 245 A C 2.127 179.739 177.584 0.047 0.000 1.176 245 A CA 1.687 53.779 52.037 0.092 0.000 0.631 245 A CB -0.525 18.516 19.000 0.069 0.000 0.814 245 A HN 0.315 nan 8.150 nan 0.000 0.446 246 K N -0.415 120.001 120.400 0.028 0.000 2.057 246 K HA -0.115 4.226 4.320 0.035 0.000 0.206 246 K C 2.219 178.805 176.600 -0.024 0.000 1.050 246 K CA 1.333 57.621 56.287 0.001 0.000 0.935 246 K CB -0.151 32.347 32.500 -0.004 0.000 0.715 246 K HN 0.447 nan 8.250 nan 0.000 0.439 247 K N 1.448 121.811 120.400 -0.061 0.000 2.063 247 K HA -0.144 4.197 4.320 0.035 0.000 0.208 247 K C 2.040 178.602 176.600 -0.063 0.000 1.048 247 K CA 1.218 57.438 56.287 -0.110 0.000 0.928 247 K CB -0.058 32.285 32.500 -0.261 0.000 0.713 247 K HN 0.092 nan 8.250 nan 0.000 0.442 248 L N 0.989 122.200 121.223 -0.020 0.000 2.072 248 L HA -0.136 4.224 4.340 0.035 0.000 0.205 248 L C 2.622 179.499 176.870 0.012 0.000 1.079 248 L CA 1.266 56.114 54.840 0.014 0.000 0.752 248 L CB -0.477 41.619 42.059 0.062 0.000 0.906 248 L HN 0.250 nan 8.230 nan 0.000 0.436 249 R N 1.015 121.522 120.500 0.011 0.000 2.189 249 R HA -0.048 4.313 4.340 0.035 0.000 0.218 249 R C 1.312 177.613 176.300 0.001 0.000 1.074 249 R CA 1.335 57.441 56.100 0.010 0.000 0.991 249 R CB -0.652 29.656 30.300 0.013 0.000 0.883 249 R HN 0.379 nan 8.270 nan 0.000 0.457 250 V N -1.583 118.326 119.914 -0.008 0.000 3.140 250 V HA 0.346 4.487 4.120 0.035 0.000 0.379 250 V C 0.262 176.348 176.094 -0.014 0.000 1.296 250 V CA 0.046 62.339 62.300 -0.012 0.000 1.351 250 V CB -0.031 31.782 31.823 -0.018 0.000 1.311 250 V HN 0.253 nan 8.190 nan 0.000 0.508 251 E N 0.237 120.432 120.200 -0.009 0.000 2.626 251 E HA 0.399 4.769 4.350 0.035 0.000 0.198 251 E C 1.472 178.071 176.600 -0.000 0.000 0.943 251 E CA 0.719 57.115 56.400 -0.007 0.000 1.515 251 E CB 1.314 31.006 29.700 -0.012 0.000 1.677 251 E HN 0.665 nan 8.360 nan 0.000 0.897 252 G N 1.402 110.204 108.800 0.004 0.000 2.259 252 G HA2 -0.243 3.738 3.960 0.035 0.000 0.217 252 G HA3 -0.243 3.738 3.960 0.035 0.000 0.217 252 G C 0.210 175.117 174.900 0.012 0.000 1.001 252 G CA -0.107 44.997 45.100 0.007 0.000 0.627 252 G HN 0.058 nan 8.290 nan 0.000 0.501 253 R N 1.194 121.704 120.500 0.016 0.000 2.643 253 R HA 0.439 4.800 4.340 0.035 0.000 0.270 253 R C 0.648 176.967 176.300 0.031 0.000 1.061 253 R CA 0.579 56.694 56.100 0.025 0.000 1.107 253 R CB 0.874 31.195 30.300 0.036 0.000 0.999 253 R HN 0.315 nan 8.270 nan 0.000 0.460 254 S N 0.996 116.715 115.700 0.032 0.000 2.565 254 S HA 0.010 4.501 4.470 0.035 0.000 0.276 254 S C 0.186 174.816 174.600 0.050 0.000 1.326 254 S CA -0.673 57.547 58.200 0.033 0.000 1.045 254 S CB 0.656 63.869 63.200 0.023 0.000 0.918 254 S HN 0.509 nan 8.310 nan 0.000 0.505 255 E N 2.606 122.835 120.200 0.049 0.000 2.296 255 E HA 0.189 4.560 4.350 0.035 0.000 0.196 255 E C -0.168 176.471 176.600 0.066 0.000 1.143 255 E CA 0.039 56.478 56.400 0.066 0.000 1.145 255 E CB 0.056 29.790 29.700 0.056 0.000 1.215 255 E HN 0.501 nan 8.360 nan 0.000 0.447 256 D N -0.081 120.352 120.400 0.055 0.000 2.449 256 D HA 0.056 4.717 4.640 0.035 0.000 0.210 256 D C 1.698 178.019 176.300 0.036 0.000 1.094 256 D CA 0.110 54.135 54.000 0.042 0.000 0.846 256 D CB 0.347 41.160 40.800 0.021 0.000 1.003 256 D HN 0.366 nan 8.370 nan 0.000 0.504 257 I N -1.091 119.509 120.570 0.051 0.000 2.756 257 I HA -0.118 4.073 4.170 0.035 0.000 0.262 257 I C 1.833 178.010 176.117 0.101 0.000 1.225 257 I CA 0.941 62.260 61.300 0.032 0.000 1.472 257 I CB -0.337 37.700 38.000 0.062 0.000 1.094 257 I HN -0.175 nan 8.210 nan 0.000 0.454 258 L N 0.757 122.093 121.223 0.189 0.000 2.131 258 L HA -0.130 4.230 4.340 0.035 0.000 0.210 258 L C 2.496 179.508 176.870 0.237 0.000 1.092 258 L CA 1.391 56.409 54.840 0.296 0.000 0.759 258 L CB -0.780 41.394 42.059 0.191 0.000 0.903 258 L HN 0.486 nan 8.230 nan 0.000 0.435 259 L N -3.995 117.300 121.223 0.119 0.000 2.376 259 L HA 0.007 4.368 4.340 0.035 0.000 0.219 259 L C 1.702 178.605 176.870 0.055 0.000 1.133 259 L CA 1.238 56.133 54.840 0.090 0.000 0.816 259 L CB -0.685 41.406 42.059 0.054 0.000 0.933 259 L HN 0.048 nan 8.230 nan 0.000 0.449 260 D N -0.076 120.313 120.400 -0.018 0.000 2.264 260 D HA -0.141 4.519 4.640 0.035 0.000 0.208 260 D C 1.645 177.953 176.300 0.013 0.000 0.966 260 D CA 1.269 55.225 54.000 -0.072 0.000 0.864 260 D CB -0.059 40.549 40.800 -0.320 0.000 0.933 260 D HN 0.506 nan 8.370 nan 0.000 0.499 261 Y N 0.901 121.308 120.300 0.178 0.000 2.632 261 Y HA 0.042 4.612 4.550 0.034 0.000 0.301 261 Y C 2.172 178.097 175.900 0.042 0.000 1.172 261 Y CA 0.228 58.377 58.100 0.081 0.000 1.328 261 Y CB -0.152 38.336 38.460 0.046 0.000 1.016 261 Y HN -0.135 nan 8.280 nan 0.000 0.529 262 R N -0.286 120.296 120.500 0.137 0.000 2.159 262 R HA -0.159 4.202 4.340 0.035 0.000 0.237 262 R C 1.866 178.126 176.300 -0.067 0.000 1.131 262 R CA 1.225 57.325 56.100 -0.001 0.000 0.982 262 R CB -0.399 29.910 30.300 0.016 0.000 0.868 262 R HN 0.386 nan 8.270 nan 0.000 0.453 263 L N -0.362 120.833 121.223 -0.045 0.000 2.056 263 L HA -0.171 4.190 4.340 0.035 0.000 0.207 263 L C 2.238 178.936 176.870 -0.288 0.000 1.078 263 L CA 1.421 56.222 54.840 -0.065 0.000 0.749 263 L CB -0.778 41.344 42.059 0.105 0.000 0.901 263 L HN 0.222 nan 8.230 nan 0.000 0.433 264 T N 0.572 114.710 114.554 -0.693 0.000 2.635 264 T HA -0.264 4.107 4.350 0.035 0.000 0.267 264 T C 1.828 176.335 174.700 -0.321 0.000 1.040 264 T CA 1.847 63.418 62.100 -0.880 0.000 1.156 264 T CB -0.409 68.025 68.868 -0.724 0.000 0.863 264 T HN 0.134 nan 8.240 nan 0.000 0.430 265 L N 0.870 121.961 121.223 -0.220 0.000 2.046 265 L HA 0.027 4.387 4.340 0.035 0.000 0.208 265 L C 2.214 179.022 176.870 -0.104 0.000 1.077 265 L CA 1.434 56.152 54.840 -0.202 0.000 0.747 265 L CB -0.728 40.975 42.059 -0.593 0.000 0.896 265 L HN 0.300 nan 8.230 nan 0.000 0.432 266 I N -0.437 120.077 120.570 -0.094 0.000 2.151 266 I HA -0.330 3.861 4.170 0.035 0.000 0.243 266 I C 2.317 178.457 176.117 0.037 0.000 1.080 266 I CA 1.731 63.018 61.300 -0.022 0.000 1.339 266 I CB -0.579 37.416 38.000 -0.008 0.000 1.039 266 I HN 0.353 nan 8.210 nan 0.000 0.409 267 D N 0.581 121.012 120.400 0.052 0.000 2.104 267 D HA -0.145 4.516 4.640 0.035 0.000 0.194 267 D C 2.257 178.701 176.300 0.241 0.000 0.994 267 D CA 1.314 55.418 54.000 0.174 0.000 0.830 267 D CB 0.036 40.973 40.800 0.230 0.000 0.959 267 D HN 0.102 nan 8.370 nan 0.000 0.452 268 V N 1.003 120.979 119.914 0.104 0.000 2.307 268 V HA -0.209 3.932 4.120 0.035 0.000 0.245 268 V C 2.648 178.869 176.094 0.211 0.000 1.045 268 V CA 1.160 63.535 62.300 0.124 0.000 1.024 268 V CB -0.337 31.505 31.823 0.032 0.000 0.651 268 V HN 0.222 nan 8.190 nan 0.000 0.449 269 I N 0.537 121.198 120.570 0.152 0.000 2.286 269 I HA -0.240 3.951 4.170 0.035 0.000 0.248 269 I C 2.647 178.846 176.117 0.136 0.000 1.115 269 I CA 1.397 62.783 61.300 0.143 0.000 1.392 269 I CB -0.609 37.438 38.000 0.078 0.000 1.065 269 I HN 0.290 nan 8.210 nan 0.000 0.418 270 A N 0.242 123.131 122.820 0.116 0.000 1.877 270 A HA -0.236 4.104 4.320 0.035 0.000 0.216 270 A C 2.248 179.857 177.584 0.043 0.000 1.186 270 A CA 1.514 53.587 52.037 0.060 0.000 0.620 270 A CB -0.966 18.048 19.000 0.023 0.000 0.822 270 A HN 0.421 nan 8.150 nan 0.000 0.443 271 H N -1.268 117.844 119.070 0.071 0.000 2.319 271 H HA -0.137 4.439 4.556 0.034 0.000 0.299 271 H C 2.152 177.529 175.328 0.083 0.000 1.092 271 H CA 1.878 57.966 56.048 0.067 0.000 1.302 271 H CB -0.319 29.487 29.762 0.073 0.000 1.373 271 H HN 0.415 nan 8.280 nan 0.000 0.497 272 L N 0.650 122.027 121.223 0.257 0.000 2.012 272 L HA -0.171 4.190 4.340 0.035 0.000 0.210 272 L C 2.901 179.936 176.870 0.275 0.000 1.073 272 L CA 1.419 56.411 54.840 0.254 0.000 0.748 272 L CB -1.068 41.171 42.059 0.300 0.000 0.891 272 L HN 0.282 nan 8.230 nan 0.000 0.431 273 C N -0.269 119.156 119.300 0.209 0.000 2.413 273 C HA -0.162 4.319 4.460 0.035 0.000 0.276 273 C C 2.776 177.855 174.990 0.149 0.000 1.236 273 C CA 1.091 60.217 59.018 0.180 0.000 1.735 273 C CB -0.901 26.894 27.740 0.092 0.000 2.031 273 C HN 0.604 nan 8.230 nan 0.000 0.474 274 E N -0.044 120.195 120.200 0.064 0.000 2.110 274 E HA -0.208 4.162 4.350 0.035 0.000 0.193 274 E C 2.017 178.607 176.600 -0.017 0.000 0.988 274 E CA 1.344 57.748 56.400 0.007 0.000 0.804 274 E CB -0.595 29.067 29.700 -0.063 0.000 0.745 274 E HN 0.793 nan 8.360 nan 0.000 0.458 275 M N -0.592 118.974 119.600 -0.055 0.000 2.086 275 M HA -0.217 4.284 4.480 0.035 0.000 0.261 275 M C 1.951 178.087 176.300 -0.273 0.000 1.067 275 M CA 1.528 56.666 55.300 -0.270 0.000 1.116 275 M CB -0.232 32.106 32.600 -0.437 0.000 1.348 275 M HN 0.061 nan 8.290 nan 0.000 0.407 276 Y N -0.285 120.032 120.300 0.027 0.000 2.128 276 Y HA -0.294 4.275 4.550 0.033 0.000 0.284 276 Y C 2.691 178.646 175.900 0.092 0.000 1.154 276 Y CA 2.232 60.431 58.100 0.164 0.000 1.149 276 Y CB -0.495 38.065 38.460 0.166 0.000 0.976 276 Y HN 0.271 nan 8.280 nan 0.000 0.505 277 R N 0.567 121.186 120.500 0.199 0.000 2.091 277 R HA -0.190 4.170 4.340 0.035 0.000 0.238 277 R C 2.297 178.640 176.300 0.072 0.000 1.136 277 R CA 1.555 57.727 56.100 0.121 0.000 0.959 277 R CB -0.243 30.102 30.300 0.076 0.000 0.856 277 R HN 0.254 nan 8.270 nan 0.000 0.437 278 R N 0.080 120.590 120.500 0.017 0.000 2.189 278 R HA -0.070 4.290 4.340 0.035 0.000 0.223 278 R C 2.211 178.501 176.300 -0.016 0.000 1.092 278 R CA 1.518 57.605 56.100 -0.021 0.000 0.989 278 R CB -0.011 30.241 30.300 -0.080 0.000 0.876 278 R HN 0.367 nan 8.270 nan 0.000 0.457 279 S N -0.068 115.639 115.700 0.012 0.000 2.496 279 S HA 0.041 4.532 4.470 0.035 0.000 0.224 279 S C 0.899 175.537 174.600 0.065 0.000 0.996 279 S CA -0.003 58.229 58.200 0.053 0.000 0.927 279 S CB 0.075 63.368 63.200 0.156 0.000 0.774 279 S HN -0.005 nan 8.310 nan 0.000 0.524 280 I N 4.694 125.318 120.570 0.090 0.000 2.505 280 I HA 0.276 4.467 4.170 0.035 0.000 0.287 280 I C -2.098 174.017 176.117 -0.003 0.000 1.104 280 I CA -2.908 58.438 61.300 0.076 0.000 1.387 280 I CB -0.727 37.368 38.000 0.159 0.000 1.404 280 I HN 0.147 nan 8.210 nan 0.000 0.528 281 P HA 0.147 nan 4.420 nan 0.000 0.266 281 P C 0.174 177.540 177.300 0.110 0.000 1.195 281 P CA -0.130 62.939 63.100 -0.052 0.000 0.768 281 P CB 0.653 32.263 31.700 -0.149 0.000 0.838 282 R N 0.000 120.527 120.500 0.045 0.000 2.786 282 R HA 0.000 4.361 4.340 0.035 0.000 0.208 282 R CA 0.000 56.101 56.100 0.001 0.000 0.921 282 R CB 0.000 30.252 30.300 -0.079 0.000 0.687 282 R HN 0.000 nan 8.270 nan 0.000 0.535