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 1lwv_1_A DATA FIRST_RESID 9 DATA SEQUENCE GSEGHRTLAS TPALWASIPC PRSELRLDLV LPSGQSFRWR EQSPAHWSGV DATA SEQUENCE LADQVWTLTQ TEEQLHCTVY RXXXSQASRP TPDELEAVRK YFQLDVTLAQ DATA SEQUENCE LYHHWGSVDS HFQEVAQKFQ GVRLLRQDPI ECLFSFICSS NNNIARITGM DATA SEQUENCE VERLCQAFGP RLIQLDDVTY HGFPSLQALA GPEVEAHLRK LGLGYRARYV DATA SEQUENCE SASARAILEE QGGLAWLQQL RESSYEEAHK ALCILPGVGT KVADCICLMA DATA SEQUENCE LDKPQAVPVD VHMWHIAQRD YSWHPTTSQA KGPSPQTNKE LGNFFRSLWG DATA SEQUENCE PYAGWAQAVL FSADLRQ 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 9 G C 0.000 174.927 174.900 0.045 0.000 0.946 9 G CA 0.000 45.124 45.100 0.039 0.000 0.502 10 S N 0.557 116.276 115.700 0.031 0.000 2.496 10 S HA 0.202 4.669 4.470 -0.005 0.000 0.224 10 S C 0.793 175.411 174.600 0.030 0.000 0.996 10 S CA 0.605 58.821 58.200 0.027 0.000 0.927 10 S CB -0.084 63.124 63.200 0.014 0.000 0.774 10 S HN 0.467 nan 8.310 nan 0.000 0.524 11 E N 0.415 120.632 120.200 0.028 0.000 2.254 11 E HA 0.567 4.914 4.350 -0.005 0.000 0.258 11 E C 0.774 177.392 176.600 0.030 0.000 1.033 11 E CA -0.197 56.214 56.400 0.018 0.000 0.893 11 E CB 0.309 30.014 29.700 0.008 0.000 1.204 11 E HN 0.295 nan 8.360 nan 0.000 0.425 12 G N 0.439 109.237 108.800 -0.003 0.000 2.855 12 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.352 12 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.352 12 G C -0.900 174.004 174.900 0.007 0.000 1.415 12 G CA -0.310 44.790 45.100 -0.000 0.000 0.871 12 G HN 0.641 nan 8.290 nan 0.000 0.543 13 H N 0.980 120.091 119.070 0.068 0.000 2.929 13 H HA 0.380 4.933 4.556 -0.005 0.000 0.317 13 H C 1.597 177.049 175.328 0.207 0.000 1.031 13 H CA 0.518 56.642 56.048 0.127 0.000 1.466 13 H CB 0.432 30.264 29.762 0.116 0.000 1.482 13 H HN 0.583 nan 8.280 nan 0.000 0.561 14 R N 1.725 122.489 120.500 0.439 0.000 2.801 14 R HA 0.267 4.604 4.340 -0.005 0.000 0.273 14 R C 0.009 176.613 176.300 0.506 0.000 1.080 14 R CA 0.067 56.400 56.100 0.388 0.000 1.197 14 R CB 0.602 31.043 30.300 0.235 0.000 1.109 14 R HN 0.504 nan 8.270 nan 0.000 0.535 15 T N 0.201 115.068 114.554 0.522 0.000 2.900 15 T HA 0.173 4.520 4.350 -0.005 0.000 0.303 15 T C 0.449 175.331 174.700 0.303 0.000 1.142 15 T CA -0.713 61.564 62.100 0.294 0.000 1.007 15 T CB 1.466 70.271 68.868 -0.104 0.000 1.156 15 T HN 0.390 nan 8.240 nan 0.000 0.490 16 L N 3.652 124.754 121.223 -0.201 0.000 2.131 16 L HA 0.167 4.503 4.340 -0.005 0.000 0.210 16 L C 2.335 178.976 176.870 -0.382 0.000 1.092 16 L CA 2.594 56.843 54.840 -0.985 0.000 0.759 16 L CB -0.902 40.533 42.059 -1.041 0.000 0.903 16 L HN 0.801 nan 8.230 nan 0.000 0.435 17 A N -1.330 121.391 122.820 -0.166 0.000 1.898 17 A HA -0.116 4.200 4.320 -0.005 0.000 0.214 17 A C 2.427 180.004 177.584 -0.012 0.000 1.183 17 A CA 1.480 53.464 52.037 -0.087 0.000 0.622 17 A CB -0.872 18.088 19.000 -0.067 0.000 0.824 17 A HN 0.594 nan 8.150 nan 0.000 0.444 18 S N -0.478 115.244 115.700 0.036 0.000 2.428 18 S HA -0.041 4.426 4.470 -0.005 0.000 0.230 18 S C 1.018 175.687 174.600 0.115 0.000 1.014 18 S CA 1.428 59.670 58.200 0.070 0.000 0.957 18 S CB -0.644 62.601 63.200 0.075 0.000 0.784 18 S HN 0.760 nan 8.310 nan 0.000 0.499 19 T N -1.958 112.720 114.554 0.206 0.000 3.741 19 T HA 0.493 4.840 4.350 -0.005 0.000 0.242 19 T C -2.343 172.550 174.700 0.320 0.000 1.042 19 T CA -1.312 60.926 62.100 0.229 0.000 1.278 19 T CB 1.004 70.005 68.868 0.221 0.000 0.994 19 T HN -0.035 nan 8.240 nan 0.000 0.594 20 P HA -0.245 nan 4.420 nan 0.000 0.219 20 P C 1.868 179.297 177.300 0.216 0.000 1.161 20 P CA 2.036 65.235 63.100 0.164 0.000 0.909 20 P CB -0.109 31.630 31.700 0.064 0.000 0.793 21 A N -1.364 121.543 122.820 0.144 0.000 2.125 21 A HA -0.107 4.210 4.320 -0.005 0.000 0.219 21 A C 1.544 179.191 177.584 0.105 0.000 1.156 21 A CA 1.089 53.188 52.037 0.105 0.000 0.671 21 A CB -1.284 17.751 19.000 0.059 0.000 0.794 21 A HN 0.187 nan 8.150 nan 0.000 0.459 22 L N -1.114 120.195 121.223 0.144 0.000 3.064 22 L HA 0.282 4.619 4.340 -0.005 0.000 0.233 22 L C -1.211 175.595 176.870 -0.107 0.000 1.333 22 L CA -0.345 54.482 54.840 -0.021 0.000 1.140 22 L CB -0.318 41.654 42.059 -0.145 0.000 1.519 22 L HN 0.459 nan 8.230 nan 0.000 0.493 23 W N 0.155 121.471 121.300 0.027 0.000 3.439 23 W HA 0.613 5.269 4.660 -0.006 0.000 0.323 23 W C -0.514 176.071 176.519 0.109 0.000 1.174 23 W CA -0.362 57.034 57.345 0.084 0.000 1.224 23 W CB 1.552 31.083 29.460 0.118 0.000 1.348 23 W HN -0.072 nan 8.180 nan 0.000 0.498 24 A N 1.918 124.945 122.820 0.347 0.000 2.355 24 A HA 0.915 5.232 4.320 -0.005 0.000 0.324 24 A C -0.417 177.309 177.584 0.237 0.000 1.117 24 A CA -0.557 51.625 52.037 0.241 0.000 0.785 24 A CB 1.219 20.322 19.000 0.171 0.000 1.254 24 A HN 0.394 nan 8.150 nan 0.000 0.453 25 S N 0.587 116.363 115.700 0.126 0.000 2.690 25 S HA 0.764 5.231 4.470 -0.005 0.000 0.291 25 S C -0.576 174.005 174.600 -0.032 0.000 1.138 25 S CA -0.436 57.750 58.200 -0.024 0.000 1.013 25 S CB 0.879 64.003 63.200 -0.127 0.000 1.053 25 S HN 0.521 nan 8.310 nan 0.000 0.539 26 I N 2.061 122.570 120.570 -0.103 0.000 2.534 26 I HA 0.359 4.526 4.170 -0.005 0.000 0.288 26 I C -2.838 173.209 176.117 -0.117 0.000 1.077 26 I CA -2.811 58.442 61.300 -0.079 0.000 1.051 26 I CB 1.278 39.234 38.000 -0.072 0.000 1.234 26 I HN 0.253 nan 8.210 nan 0.000 0.425 27 P HA 0.101 nan 4.420 nan 0.000 0.265 27 P C -0.534 176.702 177.300 -0.106 0.000 1.222 27 P CA 0.185 63.230 63.100 -0.092 0.000 0.767 27 P CB 0.291 31.952 31.700 -0.064 0.000 0.801 28 C N 7.169 126.394 119.300 -0.125 0.000 3.029 28 C HA 0.330 4.787 4.460 -0.005 0.000 0.396 28 C C -2.762 172.149 174.990 -0.132 0.000 1.072 28 C CA -1.725 57.211 59.018 -0.137 0.000 1.269 28 C CB 0.851 28.483 27.740 -0.180 0.000 1.684 28 C HN 0.456 nan 8.230 nan 0.000 0.510 29 P HA 0.245 nan 4.420 nan 0.000 0.277 29 P C 0.600 177.833 177.300 -0.113 0.000 1.240 29 P CA 0.016 63.054 63.100 -0.102 0.000 0.798 29 P CB 0.773 32.418 31.700 -0.091 0.000 0.979 30 R N 1.353 121.793 120.500 -0.099 0.000 2.170 30 R HA -0.106 4.231 4.340 -0.005 0.000 0.242 30 R C 2.081 178.312 176.300 -0.114 0.000 1.145 30 R CA 1.895 57.935 56.100 -0.100 0.000 0.984 30 R CB -1.514 28.739 30.300 -0.077 0.000 0.869 30 R HN 0.650 nan 8.270 nan 0.000 0.455 31 S N 0.596 116.226 115.700 -0.118 0.000 2.442 31 S HA -0.064 4.403 4.470 -0.005 0.000 0.236 31 S C 1.535 176.018 174.600 -0.195 0.000 1.007 31 S CA 0.761 58.870 58.200 -0.152 0.000 0.965 31 S CB 0.083 63.204 63.200 -0.132 0.000 0.773 31 S HN 0.199 nan 8.310 nan 0.000 0.504 32 E N 0.204 120.309 120.200 -0.157 0.000 2.364 32 E HA 0.402 4.749 4.350 -0.005 0.000 0.196 32 E C -0.120 176.403 176.600 -0.129 0.000 0.990 32 E CA 0.129 56.441 56.400 -0.145 0.000 0.886 32 E CB 0.533 30.160 29.700 -0.121 0.000 0.866 32 E HN 0.508 nan 8.360 nan 0.000 0.493 33 L N 0.048 121.182 121.223 -0.148 0.000 2.592 33 L HA 0.360 4.696 4.340 -0.005 0.000 0.258 33 L C -1.857 174.916 176.870 -0.162 0.000 0.926 33 L CA -0.297 54.446 54.840 -0.162 0.000 0.885 33 L CB 1.715 43.620 42.059 -0.256 0.000 1.380 33 L HN -0.330 nan 8.230 nan 0.000 0.415 34 R N 5.510 125.925 120.500 -0.141 0.000 2.472 34 R HA 0.413 4.750 4.340 -0.005 0.000 0.294 34 R C 0.691 176.881 176.300 -0.182 0.000 1.243 34 R CA -0.493 55.532 56.100 -0.125 0.000 1.023 34 R CB 1.168 31.428 30.300 -0.066 0.000 1.157 34 R HN 0.881 nan 8.270 nan 0.000 0.530 35 L N 1.214 122.286 121.223 -0.251 0.000 2.021 35 L HA -0.304 4.033 4.340 -0.005 0.000 0.215 35 L C 1.958 178.457 176.870 -0.618 0.000 1.074 35 L CA 2.011 56.583 54.840 -0.447 0.000 0.760 35 L CB -0.214 41.581 42.059 -0.440 0.000 0.889 35 L HN 0.555 nan 8.230 nan 0.000 0.433 36 D N -0.104 120.115 120.400 -0.301 0.000 2.310 36 D HA -0.184 4.453 4.640 -0.005 0.000 0.212 36 D C 1.922 178.156 176.300 -0.110 0.000 0.965 36 D CA 1.115 55.047 54.000 -0.114 0.000 0.879 36 D CB -0.096 40.826 40.800 0.204 0.000 0.921 36 D HN 0.417 nan 8.370 nan 0.000 0.510 37 L N -0.206 120.944 121.223 -0.121 0.000 2.515 37 L HA 0.089 4.426 4.340 -0.005 0.000 0.223 37 L C 2.291 179.106 176.870 -0.091 0.000 1.079 37 L CA -0.011 54.809 54.840 -0.034 0.000 0.857 37 L CB 0.545 42.636 42.059 0.052 0.000 1.050 37 L HN -0.101 nan 8.230 nan 0.000 0.476 38 V N -0.099 119.701 119.914 -0.191 0.000 2.436 38 V HA -0.093 4.024 4.120 -0.005 0.000 0.240 38 V C 2.213 178.145 176.094 -0.271 0.000 1.040 38 V CA 0.884 63.062 62.300 -0.203 0.000 1.052 38 V CB 0.006 31.719 31.823 -0.183 0.000 0.707 38 V HN 0.247 nan 8.190 nan 0.000 0.469 39 L N 1.131 122.092 121.223 -0.437 0.000 2.131 39 L HA -0.052 4.285 4.340 -0.005 0.000 0.210 39 L C -0.286 176.479 176.870 -0.175 0.000 1.092 39 L CA 1.452 56.046 54.840 -0.410 0.000 0.759 39 L CB -1.500 40.136 42.059 -0.704 0.000 0.903 39 L HN 0.431 nan 8.230 nan 0.000 0.435 40 P HA 0.101 nan 4.420 nan 0.000 0.268 40 P C 0.698 178.017 177.300 0.030 0.000 1.329 40 P CA 0.362 63.498 63.100 0.060 0.000 0.899 40 P CB 0.614 32.437 31.700 0.206 0.000 1.378 41 S N 0.151 115.829 115.700 -0.036 0.000 2.710 41 S HA 0.339 4.806 4.470 -0.005 0.000 0.224 41 S C 1.516 176.146 174.600 0.051 0.000 0.948 41 S CA 0.565 58.776 58.200 0.018 0.000 0.949 41 S CB -0.838 62.371 63.200 0.014 0.000 0.778 41 S HN 0.410 nan 8.310 nan 0.000 0.498 42 G N 1.269 109.997 108.800 -0.120 0.000 2.137 42 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.237 42 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.237 42 G C 0.519 175.211 174.900 -0.345 0.000 1.002 42 G CA 0.375 45.309 45.100 -0.277 0.000 0.702 42 G HN 0.509 nan 8.290 nan 0.000 0.515 43 Q N -0.579 119.027 119.800 -0.323 0.000 2.252 43 Q HA 0.296 4.633 4.340 -0.005 0.000 0.195 43 Q C 1.497 177.385 176.000 -0.187 0.000 0.974 43 Q CA 1.015 56.738 55.803 -0.133 0.000 0.846 43 Q CB 0.271 28.893 28.738 -0.194 0.000 0.943 43 Q HN 0.526 nan 8.270 nan 0.000 0.516 44 S N -0.894 114.663 115.700 -0.239 0.000 2.501 44 S HA 0.353 4.820 4.470 -0.005 0.000 0.301 44 S C -0.405 174.058 174.600 -0.228 0.000 1.096 44 S CA -0.672 57.498 58.200 -0.051 0.000 1.063 44 S CB 0.552 63.931 63.200 0.300 0.000 1.042 44 S HN 0.208 nan 8.310 nan 0.000 0.494 45 F N 2.237 122.293 119.950 0.176 0.000 2.653 45 F HA 0.407 4.931 4.527 -0.005 0.000 0.304 45 F C 1.758 177.666 175.800 0.180 0.000 1.092 45 F CA -0.399 57.694 58.000 0.154 0.000 1.279 45 F CB 0.368 39.408 39.000 0.066 0.000 1.044 45 F HN 0.456 nan 8.300 nan 0.000 0.564 46 R N -0.709 119.965 120.500 0.290 0.000 2.609 46 R HA 0.122 4.459 4.340 -0.005 0.000 0.326 46 R C -1.220 175.023 176.300 -0.095 0.000 1.090 46 R CA -0.088 56.074 56.100 0.104 0.000 1.072 46 R CB -0.188 30.134 30.300 0.038 0.000 1.330 46 R HN 0.166 nan 8.270 nan 0.000 0.572 47 W N 1.190 122.670 121.300 0.301 0.000 2.529 47 W HA 0.421 5.078 4.660 -0.005 0.000 0.321 47 W C 0.303 177.106 176.519 0.474 0.000 1.047 47 W CA -0.701 56.883 57.345 0.399 0.000 1.216 47 W CB 1.192 30.883 29.460 0.385 0.000 1.357 47 W HN -0.313 nan 8.180 nan 0.000 0.489 48 R N 1.706 122.570 120.500 0.607 0.000 2.621 48 R HA 0.187 4.524 4.340 -0.005 0.000 0.292 48 R C -0.681 175.698 176.300 0.132 0.000 0.969 48 R CA -1.198 55.112 56.100 0.350 0.000 0.887 48 R CB 1.970 32.371 30.300 0.169 0.000 1.180 48 R HN 0.633 nan 8.270 nan 0.000 0.450 49 E N 2.477 122.462 120.200 -0.359 0.000 1.852 49 E HA -0.020 4.327 4.350 -0.005 0.000 0.276 49 E C 0.273 176.656 176.600 -0.363 0.000 1.163 49 E CA -0.067 55.839 56.400 -0.824 0.000 1.117 49 E CB 0.475 29.340 29.700 -1.392 0.000 1.124 49 E HN 0.269 nan 8.360 nan 0.000 0.458 50 Q N 0.859 120.521 119.800 -0.230 0.000 2.096 50 Q HA -0.037 4.300 4.340 -0.005 0.000 0.204 50 Q C -0.096 175.792 176.000 -0.186 0.000 0.982 50 Q CA 1.109 56.751 55.803 -0.267 0.000 0.850 50 Q CB 0.341 28.723 28.738 -0.594 0.000 0.901 50 Q HN 0.270 nan 8.270 nan 0.000 0.422 51 S N 0.317 115.941 115.700 -0.127 0.000 2.600 51 S HA 0.501 4.967 4.470 -0.005 0.000 0.300 51 S C -2.720 171.837 174.600 -0.071 0.000 1.087 51 S CA -1.482 56.655 58.200 -0.104 0.000 0.965 51 S CB 1.840 64.931 63.200 -0.183 0.000 1.089 51 S HN 0.049 nan 8.310 nan 0.000 0.496 52 P HA 0.099 nan 4.420 nan 0.000 0.262 52 P C 0.220 177.589 177.300 0.115 0.000 1.182 52 P CA 0.829 63.924 63.100 -0.009 0.000 0.761 52 P CB 0.211 31.913 31.700 0.003 0.000 0.795 53 A N 2.265 125.102 122.820 0.029 0.000 2.829 53 A HA -0.235 4.082 4.320 -0.005 0.000 0.267 53 A C -0.217 177.416 177.584 0.081 0.000 1.370 53 A CA 1.160 53.263 52.037 0.109 0.000 0.900 53 A CB -2.981 16.087 19.000 0.113 0.000 1.044 53 A HN 0.760 nan 8.150 nan 0.000 0.691 54 H N -2.104 116.910 119.070 -0.094 0.000 2.646 54 H HA 0.540 5.093 4.556 -0.005 0.000 0.328 54 H C -0.675 174.635 175.328 -0.030 0.000 0.998 54 H CA -0.191 55.917 56.048 0.100 0.000 1.225 54 H CB 0.564 30.419 29.762 0.155 0.000 1.457 54 H HN 0.460 nan 8.280 nan 0.000 0.505 55 W N 2.311 123.842 121.300 0.385 0.000 2.478 55 W HA 0.613 5.271 4.660 -0.005 0.000 0.318 55 W C -0.262 176.642 176.519 0.642 0.000 1.062 55 W CA -0.480 57.137 57.345 0.454 0.000 1.210 55 W CB 1.499 31.188 29.460 0.382 0.000 1.325 55 W HN 0.371 nan 8.180 nan 0.000 0.496 56 S N 1.558 117.709 115.700 0.752 0.000 2.503 56 S HA 0.935 5.402 4.470 -0.005 0.000 0.301 56 S C -0.016 174.806 174.600 0.369 0.000 1.087 56 S CA -0.672 57.893 58.200 0.609 0.000 1.042 56 S CB 1.832 65.313 63.200 0.468 0.000 1.043 56 S HN 0.742 nan 8.310 nan 0.000 0.489 57 G N 0.338 109.057 108.800 -0.135 0.000 2.430 57 G HA2 0.462 4.419 3.960 -0.005 0.000 0.300 57 G HA3 0.462 4.419 3.960 -0.005 0.000 0.300 57 G C -1.908 172.634 174.900 -0.598 0.000 1.330 57 G CA -0.542 44.123 45.100 -0.725 0.000 0.813 57 G HN 0.624 nan 8.290 nan 0.000 0.487 58 V N 0.615 120.250 119.914 -0.465 0.000 2.407 58 V HA 0.659 4.776 4.120 -0.005 0.000 0.278 58 V C -0.069 175.940 176.094 -0.142 0.000 1.037 58 V CA -0.459 61.748 62.300 -0.154 0.000 0.900 58 V CB 1.160 32.979 31.823 -0.006 0.000 0.983 58 V HN 0.656 nan 8.190 nan 0.000 0.459 59 L N 4.974 126.238 121.223 0.068 0.000 2.446 59 L HA 0.718 5.055 4.340 -0.005 0.000 0.268 59 L C 0.404 177.330 176.870 0.094 0.000 0.975 59 L CA -0.359 54.440 54.840 -0.068 0.000 0.848 59 L CB 1.326 43.255 42.059 -0.217 0.000 1.225 59 L HN 0.940 nan 8.230 nan 0.000 0.410 60 A N 3.546 126.375 122.820 0.015 0.000 2.734 60 A HA -0.176 4.141 4.320 -0.005 0.000 0.296 60 A C 0.608 178.266 177.584 0.125 0.000 1.474 60 A CA 0.890 52.979 52.037 0.085 0.000 0.735 60 A CB -1.738 17.333 19.000 0.118 0.000 1.062 60 A HN 1.020 nan 8.150 nan 0.000 0.463 61 D N -1.904 118.556 120.400 0.100 0.000 3.012 61 D HA -0.189 4.447 4.640 -0.005 0.000 0.222 61 D C 0.213 176.557 176.300 0.075 0.000 1.167 61 D CA 2.140 56.192 54.000 0.087 0.000 0.854 61 D CB -1.038 39.808 40.800 0.076 0.000 1.107 61 D HN 1.026 nan 8.370 nan 0.000 0.421 62 Q N -0.898 118.969 119.800 0.112 0.000 2.416 62 Q HA 0.581 4.918 4.340 -0.005 0.000 0.281 62 Q C -0.574 175.467 176.000 0.068 0.000 1.067 62 Q CA -0.891 54.937 55.803 0.042 0.000 0.809 62 Q CB 2.881 31.609 28.738 -0.016 0.000 1.418 62 Q HN -0.073 nan 8.270 nan 0.000 0.411 63 V N 1.196 121.057 119.914 -0.090 0.000 2.509 63 V HA 0.394 4.511 4.120 -0.005 0.000 0.284 63 V C -0.982 175.130 176.094 0.030 0.000 1.047 63 V CA -0.153 62.061 62.300 -0.142 0.000 0.952 63 V CB 0.327 31.830 31.823 -0.533 0.000 0.988 63 V HN 0.615 nan 8.190 nan 0.000 0.469 64 W N 1.557 122.901 121.300 0.073 0.000 2.975 64 W HA 0.693 5.349 4.660 -0.006 0.000 0.342 64 W C -0.200 176.554 176.519 0.392 0.000 1.168 64 W CA -0.478 57.018 57.345 0.252 0.000 1.141 64 W CB 2.037 31.680 29.460 0.305 0.000 1.445 64 W HN 0.357 nan 8.180 nan 0.000 0.560 65 T N 2.755 117.707 114.554 0.663 0.000 2.861 65 T HA 0.777 5.124 4.350 -0.005 0.000 0.287 65 T C -0.967 174.130 174.700 0.661 0.000 1.003 65 T CA -0.664 61.831 62.100 0.657 0.000 0.977 65 T CB 0.860 70.082 68.868 0.590 0.000 0.996 65 T HN 0.171 nan 8.240 nan 0.000 0.448 66 L N 1.640 123.288 121.223 0.709 0.000 2.409 66 L HA 0.874 5.211 4.340 -0.005 0.000 0.262 66 L C -0.169 176.971 176.870 0.450 0.000 0.992 66 L CA -0.802 54.387 54.840 0.581 0.000 0.817 66 L CB 2.568 44.838 42.059 0.352 0.000 1.350 66 L HN 0.607 nan 8.230 nan 0.000 0.411 67 T N 0.985 115.706 114.554 0.279 0.000 2.853 67 T HA 0.503 4.850 4.350 -0.005 0.000 0.311 67 T C -2.050 172.684 174.700 0.057 0.000 1.307 67 T CA -0.535 61.562 62.100 -0.004 0.000 1.019 67 T CB 2.003 70.502 68.868 -0.615 0.000 1.264 67 T HN 0.743 nan 8.240 nan 0.000 0.497 68 Q N 1.121 120.937 119.800 0.027 0.000 2.421 68 Q HA 0.738 5.075 4.340 -0.005 0.000 0.280 68 Q C -0.560 175.481 176.000 0.067 0.000 1.085 68 Q CA -0.990 54.851 55.803 0.064 0.000 0.807 68 Q CB 1.938 30.651 28.738 -0.042 0.000 1.405 68 Q HN 0.711 nan 8.270 nan 0.000 0.419 69 T N -1.655 112.966 114.554 0.111 0.000 2.893 69 T HA 0.221 4.568 4.350 -0.005 0.000 0.281 69 T C 0.869 175.572 174.700 0.005 0.000 1.027 69 T CA -0.055 62.086 62.100 0.068 0.000 0.953 69 T CB 0.685 69.644 68.868 0.153 0.000 1.434 69 T HN 0.712 nan 8.240 nan 0.000 0.597 70 E N 0.381 120.579 120.200 -0.005 0.000 2.106 70 E HA -0.104 4.242 4.350 -0.005 0.000 0.192 70 E C 1.503 178.077 176.600 -0.044 0.000 0.984 70 E CA 1.402 57.786 56.400 -0.027 0.000 0.806 70 E CB -0.087 29.599 29.700 -0.023 0.000 0.750 70 E HN 0.642 nan 8.360 nan 0.000 0.458 71 E N -0.626 119.547 120.200 -0.044 0.000 2.601 71 E HA 0.132 4.479 4.350 -0.005 0.000 0.219 71 E C -0.281 176.260 176.600 -0.098 0.000 0.964 71 E CA -0.038 56.323 56.400 -0.065 0.000 1.050 71 E CB 0.921 30.590 29.700 -0.051 0.000 1.068 71 E HN 0.139 nan 8.360 nan 0.000 0.496 72 Q N 0.627 120.355 119.800 -0.121 0.000 2.394 72 Q HA 0.400 4.737 4.340 -0.005 0.000 0.273 72 Q C -0.892 174.912 176.000 -0.328 0.000 1.089 72 Q CA -0.916 54.733 55.803 -0.256 0.000 0.812 72 Q CB 2.763 31.272 28.738 -0.380 0.000 1.353 72 Q HN 0.021 nan 8.270 nan 0.000 0.438 73 L N 3.291 124.308 121.223 -0.342 0.000 2.277 73 L HA 0.331 4.668 4.340 -0.005 0.000 0.284 73 L C -0.871 175.855 176.870 -0.241 0.000 1.028 73 L CA -0.127 54.562 54.840 -0.253 0.000 0.835 73 L CB 0.375 42.287 42.059 -0.244 0.000 1.215 73 L HN 0.456 nan 8.230 nan 0.000 0.425 74 H N 4.433 123.543 119.070 0.067 0.000 2.668 74 H HA 0.346 4.899 4.556 -0.004 0.000 0.303 74 H C -0.695 174.943 175.328 0.516 0.000 1.074 74 H CA -0.345 55.847 56.048 0.241 0.000 1.406 74 H CB 0.958 30.753 29.762 0.055 0.000 1.442 74 H HN 0.619 nan 8.280 nan 0.000 0.482 75 C N 2.640 122.310 119.300 0.616 0.000 2.455 75 C HA 0.495 4.952 4.460 -0.005 0.000 0.320 75 C C 0.717 175.904 174.990 0.329 0.000 1.226 75 C CA -0.655 58.690 59.018 0.544 0.000 1.569 75 C CB 1.597 29.605 27.740 0.446 0.000 2.200 75 C HN 0.819 nan 8.230 nan 0.000 0.491 76 T N 1.441 115.984 114.554 -0.018 0.000 2.952 76 T HA 0.640 4.987 4.350 -0.005 0.000 0.305 76 T C -1.541 172.788 174.700 -0.618 0.000 1.064 76 T CA -0.285 61.438 62.100 -0.629 0.000 1.008 76 T CB 1.373 69.219 68.868 -1.703 0.000 1.078 76 T HN 0.744 nan 8.240 nan 0.000 0.459 77 V N 6.262 125.617 119.914 -0.932 0.000 2.604 77 V HA 0.711 4.828 4.120 -0.005 0.000 0.305 77 V C -1.786 173.788 176.094 -0.867 0.000 1.043 77 V CA -0.733 60.870 62.300 -1.162 0.000 0.888 77 V CB 1.509 32.288 31.823 -1.741 0.000 0.995 77 V HN 0.929 nan 8.190 nan 0.000 0.429 78 Y N 6.369 126.350 120.300 -0.532 0.000 2.369 78 Y HA 0.642 5.189 4.550 -0.005 0.000 0.337 78 Y C 0.757 176.466 175.900 -0.318 0.000 0.961 78 Y CA -0.622 57.260 58.100 -0.363 0.000 1.186 78 Y CB 0.846 39.116 38.460 -0.317 0.000 1.139 78 Y HN 0.518 nan 8.280 nan 0.000 0.494 84 Q N 3.016 122.788 119.800 -0.046 0.000 2.286 84 Q HA 0.650 4.987 4.340 -0.005 0.000 0.267 84 Q C -0.062 175.900 176.000 -0.065 0.000 1.028 84 Q CA 0.266 56.042 55.803 -0.046 0.000 0.901 84 Q CB 0.752 29.468 28.738 -0.036 0.000 1.183 84 Q HN 0.461 nan 8.270 nan 0.000 0.392 85 A N 4.124 126.901 122.820 -0.072 0.000 2.550 85 A HA 0.294 4.611 4.320 -0.005 0.000 0.263 85 A C 0.095 177.618 177.584 -0.102 0.000 1.065 85 A CA 0.799 52.773 52.037 -0.105 0.000 0.786 85 A CB -0.622 18.320 19.000 -0.098 0.000 0.985 85 A HN 0.853 nan 8.150 nan 0.000 0.518 86 S N 3.252 118.875 115.700 -0.127 0.000 2.921 86 S HA 0.834 5.301 4.470 -0.005 0.000 0.315 86 S C -0.152 174.368 174.600 -0.134 0.000 1.087 86 S CA -1.012 57.127 58.200 -0.102 0.000 0.877 86 S CB 0.884 64.037 63.200 -0.078 0.000 1.340 86 S HN 0.644 nan 8.310 nan 0.000 0.622 87 R N 1.207 121.653 120.500 -0.091 0.000 2.536 87 R HA 0.605 4.942 4.340 -0.005 0.000 0.279 87 R C -2.815 173.434 176.300 -0.085 0.000 1.001 87 R CA -2.324 53.726 56.100 -0.084 0.000 1.027 87 R CB -0.070 30.222 30.300 -0.013 0.000 1.096 87 R HN 0.507 nan 8.270 nan 0.000 0.502 88 P HA -0.008 nan 4.420 nan 0.000 0.266 88 P C -0.098 177.227 177.300 0.043 0.000 1.195 88 P CA 0.209 63.294 63.100 -0.025 0.000 0.768 88 P CB 0.419 32.201 31.700 0.136 0.000 0.838 89 T N 0.595 115.178 114.554 0.049 0.000 2.847 89 T HA 0.289 4.636 4.350 -0.005 0.000 0.279 89 T C -1.879 172.875 174.700 0.089 0.000 0.984 89 T CA -1.858 60.274 62.100 0.054 0.000 0.988 89 T CB 0.418 69.308 68.868 0.037 0.000 1.040 89 T HN 0.114 nan 8.240 nan 0.000 0.528 90 P HA -0.052 nan 4.420 nan 0.000 0.218 90 P C 1.024 178.373 177.300 0.082 0.000 1.148 90 P CA 0.914 64.057 63.100 0.071 0.000 0.822 90 P CB 0.037 31.767 31.700 0.049 0.000 0.784 91 D N -0.629 119.819 120.400 0.080 0.000 2.144 91 D HA -0.128 4.509 4.640 -0.005 0.000 0.200 91 D C 1.848 178.224 176.300 0.128 0.000 0.978 91 D CA 1.066 55.117 54.000 0.086 0.000 0.833 91 D CB -0.340 40.503 40.800 0.071 0.000 0.961 91 D HN 0.320 nan 8.370 nan 0.000 0.470 92 E N 0.360 120.663 120.200 0.172 0.000 2.072 92 E HA -0.074 4.273 4.350 -0.005 0.000 0.191 92 E C 2.349 179.159 176.600 0.349 0.000 0.985 92 E CA 0.359 56.944 56.400 0.309 0.000 0.801 92 E CB -0.030 29.867 29.700 0.329 0.000 0.750 92 E HN 0.237 nan 8.360 nan 0.000 0.452 93 L N 1.101 122.483 121.223 0.266 0.000 2.131 93 L HA -0.166 4.171 4.340 -0.005 0.000 0.210 93 L C 2.389 179.307 176.870 0.079 0.000 1.092 93 L CA 0.738 55.678 54.840 0.168 0.000 0.759 93 L CB -0.245 41.898 42.059 0.139 0.000 0.903 93 L HN 0.085 nan 8.230 nan 0.000 0.435 94 E N 0.218 120.473 120.200 0.091 0.000 2.204 94 E HA -0.161 4.186 4.350 -0.005 0.000 0.194 94 E C 2.227 178.866 176.600 0.064 0.000 0.989 94 E CA 1.165 57.606 56.400 0.068 0.000 0.824 94 E CB 0.009 29.749 29.700 0.067 0.000 0.756 94 E HN 0.458 nan 8.360 nan 0.000 0.477 95 A N 0.558 123.421 122.820 0.073 0.000 1.930 95 A HA -0.114 4.203 4.320 -0.005 0.000 0.217 95 A C 2.546 180.129 177.584 -0.003 0.000 1.175 95 A CA 1.215 53.284 52.037 0.054 0.000 0.627 95 A CB -0.461 18.600 19.000 0.102 0.000 0.815 95 A HN 0.139 nan 8.150 nan 0.000 0.443 96 V N 0.188 120.047 119.914 -0.091 0.000 2.358 96 V HA -0.247 3.870 4.120 -0.005 0.000 0.246 96 V C 2.587 178.781 176.094 0.165 0.000 1.047 96 V CA 2.080 64.343 62.300 -0.061 0.000 1.035 96 V CB -0.848 30.838 31.823 -0.228 0.000 0.658 96 V HN 0.516 nan 8.190 nan 0.000 0.452 97 R N 0.225 120.783 120.500 0.098 0.000 2.105 97 R HA -0.208 4.129 4.340 -0.005 0.000 0.239 97 R C 2.418 178.795 176.300 0.127 0.000 1.135 97 R CA 1.672 57.840 56.100 0.113 0.000 0.967 97 R CB -0.364 29.972 30.300 0.059 0.000 0.861 97 R HN 0.478 nan 8.270 nan 0.000 0.442 98 K N 0.045 120.507 120.400 0.103 0.000 2.103 98 K HA -0.186 4.131 4.320 -0.005 0.000 0.204 98 K C 1.986 178.641 176.600 0.091 0.000 1.052 98 K CA 1.094 57.436 56.287 0.091 0.000 0.945 98 K CB -0.154 32.394 32.500 0.079 0.000 0.722 98 K HN 0.067 nan 8.250 nan 0.000 0.443 99 Y N 0.377 120.628 120.300 -0.083 0.000 2.181 99 Y HA -0.171 4.376 4.550 -0.006 0.000 0.288 99 Y C 1.192 176.866 175.900 -0.377 0.000 1.146 99 Y CA 1.588 59.536 58.100 -0.254 0.000 1.164 99 Y CB -0.179 38.048 38.460 -0.388 0.000 0.982 99 Y HN 0.018 nan 8.280 nan 0.000 0.515 100 F N 0.554 120.447 119.950 -0.094 0.000 2.765 100 F HA 0.120 4.643 4.527 -0.006 0.000 0.302 100 F C 0.624 176.380 175.800 -0.073 0.000 1.111 100 F CA 0.201 58.092 58.000 -0.182 0.000 1.359 100 F CB -0.432 38.478 39.000 -0.150 0.000 1.097 100 F HN -0.051 nan 8.300 nan 0.000 0.577 101 Q N 0.743 120.610 119.800 0.112 0.000 2.431 101 Q HA -0.238 4.099 4.340 -0.005 0.000 0.344 101 Q C 0.903 177.004 176.000 0.168 0.000 1.384 101 Q CA 0.139 56.036 55.803 0.158 0.000 0.984 101 Q CB -1.898 26.999 28.738 0.264 0.000 1.204 101 Q HN 0.570 nan 8.270 nan 0.000 0.392 102 L N -0.460 120.836 121.223 0.121 0.000 2.549 102 L HA -0.124 4.213 4.340 -0.005 0.000 0.229 102 L C 1.568 178.457 176.870 0.031 0.000 1.158 102 L CA 0.560 55.441 54.840 0.069 0.000 0.842 102 L CB -0.179 41.900 42.059 0.034 0.000 0.952 102 L HN 0.298 nan 8.230 nan 0.000 0.452 103 D N -0.213 120.208 120.400 0.035 0.000 2.277 103 D HA -0.013 4.624 4.640 -0.005 0.000 0.208 103 D C 0.760 177.040 176.300 -0.033 0.000 0.962 103 D CA 0.533 54.533 54.000 -0.001 0.000 0.865 103 D CB 0.293 41.096 40.800 0.004 0.000 0.939 103 D HN 0.049 nan 8.370 nan 0.000 0.510 104 V N 1.736 121.642 119.914 -0.013 0.000 2.455 104 V HA 0.062 4.179 4.120 -0.005 0.000 0.273 104 V C 0.545 176.577 176.094 -0.103 0.000 1.045 104 V CA -0.035 62.202 62.300 -0.105 0.000 0.976 104 V CB 1.244 32.995 31.823 -0.119 0.000 0.993 104 V HN -0.057 nan 8.190 nan 0.000 0.475 105 T N 6.958 121.407 114.554 -0.176 0.000 2.738 105 T HA 0.130 4.476 4.350 -0.005 0.000 0.294 105 T C 0.979 175.566 174.700 -0.188 0.000 0.914 105 T CA -0.211 61.793 62.100 -0.161 0.000 1.052 105 T CB 0.818 69.581 68.868 -0.175 0.000 0.897 105 T HN 0.502 nan 8.240 nan 0.000 0.522 106 L N 4.385 125.534 121.223 -0.122 0.000 2.083 106 L HA 0.013 4.350 4.340 -0.005 0.000 0.209 106 L C 2.457 179.210 176.870 -0.195 0.000 1.083 106 L CA 1.773 56.546 54.840 -0.113 0.000 0.752 106 L CB -0.903 41.095 42.059 -0.101 0.000 0.899 106 L HN 0.736 nan 8.230 nan 0.000 0.433 107 A N -1.485 121.216 122.820 -0.199 0.000 1.933 107 A HA -0.212 4.105 4.320 -0.005 0.000 0.218 107 A C 2.155 179.676 177.584 -0.106 0.000 1.175 107 A CA 1.466 53.413 52.037 -0.150 0.000 0.628 107 A CB -0.425 18.495 19.000 -0.133 0.000 0.814 107 A HN 0.551 nan 8.150 nan 0.000 0.444 108 Q N -0.303 119.388 119.800 -0.181 0.000 2.079 108 Q HA -0.062 4.275 4.340 -0.005 0.000 0.200 108 Q C 2.210 178.037 176.000 -0.288 0.000 0.974 108 Q CA 1.228 56.907 55.803 -0.206 0.000 0.840 108 Q CB -0.421 28.161 28.738 -0.260 0.000 0.898 108 Q HN 0.734 nan 8.270 nan 0.000 0.430 109 L N -0.778 120.150 121.223 -0.492 0.000 2.027 109 L HA -0.201 4.136 4.340 -0.005 0.000 0.206 109 L C 2.383 178.622 176.870 -1.051 0.000 1.074 109 L CA 1.158 55.375 54.840 -1.038 0.000 0.745 109 L CB -0.695 40.554 42.059 -1.351 0.000 0.898 109 L HN 0.136 nan 8.230 nan 0.000 0.433 110 Y N -0.159 119.792 120.300 -0.582 0.000 2.114 110 Y HA -0.342 4.205 4.550 -0.005 0.000 0.282 110 Y C 2.857 178.742 175.900 -0.025 0.000 1.165 110 Y CA 1.880 59.950 58.100 -0.052 0.000 1.148 110 Y CB -0.899 37.661 38.460 0.167 0.000 0.972 110 Y HN 0.271 nan 8.280 nan 0.000 0.504 111 H N -1.344 117.746 119.070 0.034 0.000 2.265 111 H HA -0.257 4.296 4.556 -0.004 0.000 0.295 111 H C 2.349 177.661 175.328 -0.027 0.000 1.084 111 H CA 2.539 58.596 56.048 0.016 0.000 1.261 111 H CB -0.572 29.175 29.762 -0.026 0.000 1.360 111 H HN 0.395 nan 8.280 nan 0.000 0.487 112 H N -0.444 118.497 119.070 -0.215 0.000 2.319 112 H HA -0.187 4.367 4.556 -0.004 0.000 0.299 112 H C 1.859 177.083 175.328 -0.172 0.000 1.092 112 H CA 2.320 58.213 56.048 -0.258 0.000 1.302 112 H CB -0.545 29.031 29.762 -0.309 0.000 1.373 112 H HN 0.464 nan 8.280 nan 0.000 0.497 113 W N 0.471 121.503 121.300 -0.447 0.000 2.355 113 W HA 0.039 4.697 4.660 -0.003 0.000 0.309 113 W C 2.848 179.126 176.519 -0.402 0.000 1.206 113 W CA 1.192 58.148 57.345 -0.647 0.000 1.284 113 W CB -1.341 27.324 29.460 -1.325 0.000 1.145 113 W HN 0.439 nan 8.180 nan 0.000 0.502 114 G N -0.227 108.588 108.800 0.025 0.000 2.450 114 G HA2 -0.299 3.658 3.960 -0.005 0.000 0.220 114 G HA3 -0.299 3.658 3.960 -0.005 0.000 0.220 114 G C 1.751 176.668 174.900 0.028 0.000 1.130 114 G CA 1.572 46.779 45.100 0.180 0.000 0.760 114 G HN 0.299 nan 8.290 nan 0.000 0.557 115 S N 0.032 115.649 115.700 -0.138 0.000 2.399 115 S HA -0.101 4.366 4.470 -0.005 0.000 0.231 115 S C 2.323 176.872 174.600 -0.083 0.000 1.022 115 S CA 2.007 60.107 58.200 -0.166 0.000 0.983 115 S CB -0.218 62.797 63.200 -0.309 0.000 0.803 115 S HN 0.605 nan 8.310 nan 0.000 0.480 116 V N -1.702 118.154 119.914 -0.097 0.000 3.660 116 V HA 0.419 4.535 4.120 -0.005 0.000 0.276 116 V C 0.021 176.153 176.094 0.063 0.000 1.317 116 V CA 0.313 62.591 62.300 -0.036 0.000 1.097 116 V CB 0.090 31.857 31.823 -0.095 0.000 0.863 116 V HN 0.346 nan 8.190 nan 0.000 0.438 117 D N 0.233 120.719 120.400 0.143 0.000 2.473 117 D HA 0.320 4.957 4.640 -0.005 0.000 0.253 117 D C 1.063 177.530 176.300 0.278 0.000 1.233 117 D CA 0.559 54.725 54.000 0.278 0.000 0.908 117 D CB 2.084 43.187 40.800 0.505 0.000 1.170 117 D HN 0.031 nan 8.370 nan 0.000 0.558 118 S N 2.935 118.757 115.700 0.203 0.000 2.359 118 S HA -0.277 4.190 4.470 -0.005 0.000 0.223 118 S C 1.759 176.457 174.600 0.164 0.000 1.039 118 S CA 1.509 59.800 58.200 0.153 0.000 1.042 118 S CB -0.459 62.809 63.200 0.113 0.000 0.915 118 S HN 0.703 nan 8.310 nan 0.000 0.439 119 H N -0.924 118.206 119.070 0.099 0.000 2.387 119 H HA -0.137 4.416 4.556 -0.005 0.000 0.299 119 H C 2.060 177.455 175.328 0.111 0.000 1.099 119 H CA 1.841 57.909 56.048 0.033 0.000 1.315 119 H CB -0.502 29.166 29.762 -0.157 0.000 1.380 119 H HN 0.593 nan 8.280 nan 0.000 0.513 120 F N 1.703 121.670 119.950 0.028 0.000 2.102 120 F HA -0.237 4.287 4.527 -0.005 0.000 0.298 120 F C 2.846 178.589 175.800 -0.096 0.000 1.105 120 F CA 1.504 59.477 58.000 -0.044 0.000 1.239 120 F CB -0.234 38.826 39.000 0.099 0.000 0.991 120 F HN 0.128 nan 8.300 nan 0.000 0.474 121 Q N 0.628 120.549 119.800 0.201 0.000 2.062 121 Q HA -0.313 4.024 4.340 -0.005 0.000 0.209 121 Q C 2.238 178.223 176.000 -0.026 0.000 0.996 121 Q CA 2.275 58.150 55.803 0.121 0.000 0.859 121 Q CB -0.786 28.019 28.738 0.112 0.000 0.920 121 Q HN 0.618 nan 8.270 nan 0.000 0.415 122 E N -0.600 119.558 120.200 -0.070 0.000 2.035 122 E HA -0.194 4.153 4.350 -0.005 0.000 0.204 122 E C 2.050 178.562 176.600 -0.147 0.000 1.025 122 E CA 2.001 58.344 56.400 -0.095 0.000 0.835 122 E CB 0.049 29.689 29.700 -0.100 0.000 0.764 122 E HN 0.154 nan 8.360 nan 0.000 0.457 123 V N 0.956 120.675 119.914 -0.325 0.000 2.295 123 V HA -0.253 3.864 4.120 -0.005 0.000 0.246 123 V C 2.381 178.371 176.094 -0.174 0.000 1.049 123 V CA 1.811 63.942 62.300 -0.282 0.000 1.024 123 V CB -0.828 30.680 31.823 -0.524 0.000 0.648 123 V HN 0.478 nan 8.190 nan 0.000 0.447 124 A N -0.654 121.917 122.820 -0.414 0.000 2.131 124 A HA -0.265 4.052 4.320 -0.005 0.000 0.220 124 A C 2.219 179.864 177.584 0.102 0.000 1.158 124 A CA 1.725 53.617 52.037 -0.241 0.000 0.665 124 A CB -0.504 18.217 19.000 -0.466 0.000 0.795 124 A HN 0.556 nan 8.150 nan 0.000 0.460 125 Q N 0.682 120.512 119.800 0.050 0.000 2.230 125 Q HA -0.152 4.185 4.340 -0.005 0.000 0.202 125 Q C 1.436 177.454 176.000 0.030 0.000 0.963 125 Q CA 1.761 57.603 55.803 0.066 0.000 0.866 125 Q CB -0.054 28.705 28.738 0.035 0.000 0.931 125 Q HN 0.860 nan 8.270 nan 0.000 0.452 126 K N -1.939 118.474 120.400 0.022 0.000 2.355 126 K HA 0.131 4.448 4.320 -0.005 0.000 0.198 126 K C -0.276 176.088 176.600 -0.393 0.000 1.039 126 K CA -0.132 56.061 56.287 -0.156 0.000 1.075 126 K CB 0.508 32.903 32.500 -0.174 0.000 0.870 126 K HN -0.059 nan 8.250 nan 0.000 0.540 127 F N 3.646 123.596 119.950 0.001 0.000 2.584 127 F HA 0.211 4.734 4.527 -0.006 0.000 0.328 127 F C -0.226 175.666 175.800 0.154 0.000 1.407 127 F CA -0.986 57.030 58.000 0.027 0.000 1.145 127 F CB 1.046 40.024 39.000 -0.038 0.000 1.440 127 F HN 0.002 nan 8.300 nan 0.000 0.580 128 Q N -0.704 119.214 119.800 0.197 0.000 2.212 128 Q HA 0.687 5.024 4.340 -0.005 0.000 0.238 128 Q C 0.917 176.934 176.000 0.028 0.000 0.955 128 Q CA -0.329 55.547 55.803 0.122 0.000 0.906 128 Q CB 1.642 30.357 28.738 -0.038 0.000 1.215 128 Q HN 0.586 nan 8.270 nan 0.000 0.478 129 G N -0.314 108.419 108.800 -0.113 0.000 2.143 129 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.249 129 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.249 129 G C -0.203 174.711 174.900 0.023 0.000 0.981 129 G CA 0.042 45.096 45.100 -0.076 0.000 0.665 129 G HN 0.480 nan 8.290 nan 0.000 0.528 130 V N 2.225 122.242 119.914 0.170 0.000 2.353 130 V HA 0.600 4.717 4.120 -0.005 0.000 0.264 130 V C 0.846 177.069 176.094 0.216 0.000 1.049 130 V CA 0.246 62.651 62.300 0.174 0.000 0.896 130 V CB 0.429 32.382 31.823 0.216 0.000 1.025 130 V HN 0.734 nan 8.190 nan 0.000 0.475 131 R N 4.801 125.340 120.500 0.065 0.000 2.950 131 R HA 0.749 5.085 4.340 -0.005 0.000 0.253 131 R C -1.396 174.682 176.300 -0.369 0.000 1.168 131 R CA -1.062 55.044 56.100 0.010 0.000 1.014 131 R CB 1.203 31.573 30.300 0.118 0.000 1.228 131 R HN 0.308 nan 8.270 nan 0.000 0.487 132 L N 1.814 122.480 121.223 -0.929 0.000 2.309 132 L HA 0.377 4.714 4.340 -0.005 0.000 0.282 132 L C -0.522 175.933 176.870 -0.692 0.000 1.036 132 L CA -0.949 53.297 54.840 -0.989 0.000 0.806 132 L CB 1.441 42.526 42.059 -1.624 0.000 1.220 132 L HN 0.520 nan 8.230 nan 0.000 0.429 133 L N 3.150 124.005 121.223 -0.613 0.000 2.395 133 L HA 0.384 4.720 4.340 -0.005 0.000 0.269 133 L C 0.957 177.502 176.870 -0.540 0.000 1.133 133 L CA 0.141 54.526 54.840 -0.758 0.000 0.812 133 L CB 0.600 42.122 42.059 -0.894 0.000 1.125 133 L HN 0.711 nan 8.230 nan 0.000 0.452 134 R N 3.378 123.591 120.500 -0.480 0.000 2.280 134 R HA 0.507 4.844 4.340 -0.005 0.000 0.326 134 R C -0.134 176.117 176.300 -0.082 0.000 1.080 134 R CA -0.555 55.428 56.100 -0.195 0.000 1.002 134 R CB -0.603 29.653 30.300 -0.073 0.000 1.136 134 R HN 0.743 nan 8.270 nan 0.000 0.509 135 Q N 0.473 120.238 119.800 -0.057 0.000 2.212 135 Q HA 0.262 4.599 4.340 -0.005 0.000 0.238 135 Q C -0.750 175.279 176.000 0.049 0.000 0.955 135 Q CA -0.861 54.984 55.803 0.071 0.000 0.906 135 Q CB 1.351 30.122 28.738 0.055 0.000 1.215 135 Q HN 0.788 nan 8.270 nan 0.000 0.478 136 D N 0.445 120.881 120.400 0.061 0.000 2.390 136 D HA 0.046 4.683 4.640 -0.005 0.000 0.249 136 D C -1.863 174.424 176.300 -0.021 0.000 1.144 136 D CA -1.421 52.592 54.000 0.022 0.000 0.880 136 D CB 1.057 41.868 40.800 0.019 0.000 1.182 136 D HN 0.115 nan 8.370 nan 0.000 0.451 137 P HA -0.194 nan 4.420 nan 0.000 0.215 137 P C 1.297 178.581 177.300 -0.027 0.000 1.157 137 P CA 0.865 63.944 63.100 -0.034 0.000 0.874 137 P CB 0.115 31.798 31.700 -0.028 0.000 0.790 138 I N -0.302 120.277 120.570 0.015 0.000 2.142 138 I HA -0.208 3.958 4.170 -0.005 0.000 0.240 138 I C 2.445 178.517 176.117 -0.075 0.000 1.078 138 I CA 1.686 63.053 61.300 0.112 0.000 1.343 138 I CB -1.665 36.461 38.000 0.209 0.000 1.046 138 I HN 0.136 nan 8.210 nan 0.000 0.405 139 E N 0.424 120.311 120.200 -0.521 0.000 2.058 139 E HA -0.276 4.071 4.350 -0.005 0.000 0.194 139 E C 2.526 178.842 176.600 -0.473 0.000 0.997 139 E CA 1.961 57.520 56.400 -1.402 0.000 0.801 139 E CB -0.220 28.835 29.700 -1.075 0.000 0.746 139 E HN 0.475 nan 8.360 nan 0.000 0.450 140 C N 0.240 119.459 119.300 -0.136 0.000 2.429 140 C HA -0.120 4.337 4.460 -0.005 0.000 0.277 140 C C 2.646 177.745 174.990 0.182 0.000 1.262 140 C CA 0.995 60.087 59.018 0.123 0.000 1.733 140 C CB -1.257 26.515 27.740 0.054 0.000 2.010 140 C HN 0.684 nan 8.230 nan 0.000 0.483 141 L N 0.354 121.581 121.223 0.008 0.000 1.970 141 L HA -0.034 4.303 4.340 -0.005 0.000 0.212 141 L C 2.110 178.917 176.870 -0.106 0.000 1.071 141 L CA 2.401 57.178 54.840 -0.105 0.000 0.751 141 L CB -1.330 40.555 42.059 -0.290 0.000 0.889 141 L HN 0.366 nan 8.230 nan 0.000 0.432 142 F N -0.503 119.526 119.950 0.132 0.000 2.234 142 F HA -0.111 4.413 4.527 -0.006 0.000 0.299 142 F C 2.560 178.476 175.800 0.195 0.000 1.087 142 F CA 1.278 59.399 58.000 0.201 0.000 1.340 142 F CB -0.733 38.462 39.000 0.326 0.000 1.031 142 F HN 0.068 nan 8.300 nan 0.000 0.500 143 S N -0.179 115.715 115.700 0.324 0.000 2.356 143 S HA -0.171 4.296 4.470 -0.005 0.000 0.223 143 S C 1.743 176.300 174.600 -0.071 0.000 1.032 143 S CA 1.273 59.564 58.200 0.152 0.000 1.005 143 S CB -0.564 62.760 63.200 0.206 0.000 0.867 143 S HN 0.261 nan 8.310 nan 0.000 0.449 144 F N 1.030 121.047 119.950 0.113 0.000 2.558 144 F HA 0.229 4.753 4.527 -0.005 0.000 0.298 144 F C 1.833 177.661 175.800 0.046 0.000 1.119 144 F CA 0.166 58.218 58.000 0.086 0.000 1.451 144 F CB -0.339 38.702 39.000 0.070 0.000 1.091 144 F HN 0.152 nan 8.300 nan 0.000 0.563 145 I N -1.233 119.436 120.570 0.164 0.000 2.394 145 I HA -0.309 3.858 4.170 -0.005 0.000 0.251 145 I C 1.849 178.054 176.117 0.147 0.000 1.136 145 I CA 0.863 62.244 61.300 0.136 0.000 1.425 145 I CB -0.403 37.671 38.000 0.123 0.000 1.079 145 I HN 0.169 nan 8.210 nan 0.000 0.425 146 C N 0.278 119.620 119.300 0.070 0.000 2.522 146 C HA -0.029 4.427 4.460 -0.005 0.000 0.271 146 C C 3.008 177.940 174.990 -0.097 0.000 1.425 146 C CA 0.919 59.922 59.018 -0.025 0.000 1.751 146 C CB -1.319 26.361 27.740 -0.099 0.000 1.775 146 C HN 0.620 nan 8.230 nan 0.000 0.557 147 S N 1.232 116.886 115.700 -0.076 0.000 2.470 147 S HA -0.035 4.432 4.470 -0.005 0.000 0.225 147 S C 0.971 175.622 174.600 0.085 0.000 1.006 147 S CA 0.622 58.791 58.200 -0.052 0.000 0.934 147 S CB -0.612 62.574 63.200 -0.023 0.000 0.778 147 S HN 0.663 nan 8.310 nan 0.000 0.517 148 S N 2.668 118.450 115.700 0.136 0.000 2.563 148 S HA 0.078 4.545 4.470 -0.005 0.000 0.294 148 S C 0.402 175.106 174.600 0.173 0.000 1.279 148 S CA 0.021 58.327 58.200 0.177 0.000 1.069 148 S CB -0.604 62.725 63.200 0.216 0.000 0.828 148 S HN 0.681 nan 8.310 nan 0.000 0.497 149 N N 1.734 120.534 118.700 0.167 0.000 2.714 149 N HA -0.271 4.466 4.740 -0.005 0.000 0.253 149 N C -0.594 174.984 175.510 0.113 0.000 1.024 149 N CA 0.895 54.036 53.050 0.152 0.000 0.726 149 N CB -1.281 37.333 38.487 0.212 0.000 0.908 149 N HN 0.956 nan 8.380 nan 0.000 0.542 150 N N -0.544 118.217 118.700 0.100 0.000 2.934 150 N HA 0.290 5.027 4.740 -0.005 0.000 0.253 150 N C -1.704 173.864 175.510 0.096 0.000 1.466 150 N CA -0.760 52.328 53.050 0.063 0.000 0.858 150 N CB 0.977 39.470 38.487 0.010 0.000 1.459 150 N HN 0.390 nan 8.380 nan 0.000 0.532 151 N N 0.121 118.868 118.700 0.080 0.000 2.370 151 N HA 0.350 5.087 4.740 -0.005 0.000 0.303 151 N C 0.500 176.089 175.510 0.131 0.000 1.103 151 N CA -0.683 52.440 53.050 0.123 0.000 0.848 151 N CB 1.429 39.977 38.487 0.102 0.000 1.235 151 N HN 0.532 nan 8.380 nan 0.000 0.496 152 I N 0.317 121.015 120.570 0.213 0.000 2.248 152 I HA -0.344 3.823 4.170 -0.005 0.000 0.248 152 I C 2.303 178.558 176.117 0.230 0.000 1.107 152 I CA 1.819 63.299 61.300 0.300 0.000 1.373 152 I CB -0.487 37.708 38.000 0.325 0.000 1.055 152 I HN 0.835 nan 8.210 nan 0.000 0.418 153 A N 0.411 123.327 122.820 0.160 0.000 1.877 153 A HA -0.212 4.105 4.320 -0.005 0.000 0.216 153 A C 2.489 180.119 177.584 0.078 0.000 1.186 153 A CA 1.391 53.504 52.037 0.126 0.000 0.620 153 A CB -0.531 18.529 19.000 0.099 0.000 0.822 153 A HN 0.256 nan 8.150 nan 0.000 0.443 154 R N -0.227 120.300 120.500 0.045 0.000 2.066 154 R HA -0.061 4.276 4.340 -0.005 0.000 0.232 154 R C 2.040 178.308 176.300 -0.054 0.000 1.131 154 R CA 1.638 57.736 56.100 -0.002 0.000 0.955 154 R CB -0.571 29.723 30.300 -0.010 0.000 0.851 154 R HN 0.639 nan 8.270 nan 0.000 0.432 155 I N 0.283 120.791 120.570 -0.103 0.000 2.208 155 I HA -0.281 3.886 4.170 -0.005 0.000 0.245 155 I C 2.095 178.035 176.117 -0.295 0.000 1.097 155 I CA 1.663 62.780 61.300 -0.304 0.000 1.363 155 I CB -0.603 37.041 38.000 -0.593 0.000 1.051 155 I HN 0.157 nan 8.210 nan 0.000 0.413 156 T N 0.561 115.076 114.554 -0.066 0.000 2.759 156 T HA -0.129 4.218 4.350 -0.005 0.000 0.269 156 T C 1.949 176.670 174.700 0.035 0.000 1.042 156 T CA 1.514 63.670 62.100 0.094 0.000 1.140 156 T CB -0.725 68.285 68.868 0.236 0.000 0.864 156 T HN 0.611 nan 8.240 nan 0.000 0.455 157 G N 0.896 109.699 108.800 0.005 0.000 2.394 157 G HA2 -0.112 3.845 3.960 -0.005 0.000 0.215 157 G HA3 -0.112 3.845 3.960 -0.005 0.000 0.215 157 G C 1.558 176.434 174.900 -0.041 0.000 1.165 157 G CA 0.492 45.587 45.100 -0.009 0.000 0.784 157 G HN 0.384 nan 8.290 nan 0.000 0.535 158 M N 0.079 119.637 119.600 -0.069 0.000 2.065 158 M HA -0.089 4.388 4.480 -0.005 0.000 0.259 158 M C 2.701 178.953 176.300 -0.079 0.000 1.069 158 M CA 1.173 56.422 55.300 -0.084 0.000 1.110 158 M CB -0.460 32.072 32.600 -0.114 0.000 1.328 158 M HN 0.091 nan 8.290 nan 0.000 0.405 159 V N 0.432 120.295 119.914 -0.085 0.000 2.332 159 V HA -0.287 3.830 4.120 -0.005 0.000 0.248 159 V C 2.129 178.206 176.094 -0.028 0.000 1.055 159 V CA 1.996 64.280 62.300 -0.027 0.000 1.038 159 V CB -0.803 31.039 31.823 0.032 0.000 0.651 159 V HN 0.488 nan 8.190 nan 0.000 0.450 160 E N -0.132 120.057 120.200 -0.017 0.000 2.031 160 E HA -0.229 4.118 4.350 -0.005 0.000 0.193 160 E C 2.490 179.035 176.600 -0.092 0.000 0.994 160 E CA 1.354 57.733 56.400 -0.035 0.000 0.800 160 E CB -0.226 29.462 29.700 -0.019 0.000 0.752 160 E HN 0.543 nan 8.360 nan 0.000 0.447 161 R N 0.563 121.009 120.500 -0.090 0.000 2.096 161 R HA -0.121 4.216 4.340 -0.005 0.000 0.235 161 R C 2.623 178.828 176.300 -0.157 0.000 1.127 161 R CA 0.789 56.818 56.100 -0.118 0.000 0.968 161 R CB -0.440 29.811 30.300 -0.082 0.000 0.861 161 R HN 0.214 nan 8.270 nan 0.000 0.440 162 L N 0.325 121.471 121.223 -0.128 0.000 2.017 162 L HA -0.229 4.107 4.340 -0.005 0.000 0.208 162 L C 2.142 178.905 176.870 -0.178 0.000 1.073 162 L CA 1.619 56.390 54.840 -0.115 0.000 0.745 162 L CB -0.252 41.725 42.059 -0.138 0.000 0.894 162 L HN 0.220 nan 8.230 nan 0.000 0.432 163 C N -0.386 118.758 119.300 -0.259 0.000 2.440 163 C HA -0.152 4.305 4.460 -0.005 0.000 0.278 163 C C 2.720 177.471 174.990 -0.399 0.000 1.295 163 C CA 1.050 59.889 59.018 -0.299 0.000 1.738 163 C CB -0.900 26.728 27.740 -0.188 0.000 1.987 163 C HN 0.670 nan 8.230 nan 0.000 0.492 164 Q N 0.817 120.329 119.800 -0.480 0.000 2.167 164 Q HA -0.124 4.212 4.340 -0.005 0.000 0.202 164 Q C 2.165 177.722 176.000 -0.739 0.000 0.970 164 Q CA 1.735 57.023 55.803 -0.858 0.000 0.855 164 Q CB -0.138 28.345 28.738 -0.425 0.000 0.911 164 Q HN 0.664 nan 8.270 nan 0.000 0.438 165 A N -0.766 121.722 122.820 -0.554 0.000 1.984 165 A HA 0.042 4.359 4.320 -0.005 0.000 0.214 165 A C 0.983 177.959 177.584 -1.014 0.000 1.173 165 A CA 0.548 52.126 52.037 -0.764 0.000 0.673 165 A CB -0.013 18.400 19.000 -0.979 0.000 0.830 165 A HN 0.446 nan 8.150 nan 0.000 0.453 166 F N -0.948 118.818 119.950 -0.307 0.000 2.746 166 F HA 0.350 4.873 4.527 -0.005 0.000 0.320 166 F C 1.248 176.935 175.800 -0.189 0.000 1.097 166 F CA -0.232 57.631 58.000 -0.229 0.000 1.195 166 F CB 0.353 39.202 39.000 -0.251 0.000 1.056 166 F HN 0.188 nan 8.300 nan 0.000 0.562 167 G N 0.807 109.551 108.800 -0.093 0.000 2.412 167 G HA2 0.525 4.482 3.960 -0.005 0.000 0.318 167 G HA3 0.525 4.482 3.960 -0.005 0.000 0.318 167 G C -2.811 172.168 174.900 0.131 0.000 1.146 167 G CA -1.674 43.420 45.100 -0.010 0.000 0.882 167 G HN -0.240 nan 8.290 nan 0.000 0.501 168 P HA 0.066 nan 4.420 nan 0.000 0.264 168 P C 0.025 177.403 177.300 0.131 0.000 1.193 168 P CA -0.134 63.036 63.100 0.116 0.000 0.763 168 P CB 0.510 32.254 31.700 0.073 0.000 0.810 169 R N 4.320 124.852 120.500 0.052 0.000 2.347 169 R HA 0.185 4.522 4.340 -0.005 0.000 0.304 169 R C 0.164 176.364 176.300 -0.166 0.000 1.072 169 R CA -0.034 55.920 56.100 -0.243 0.000 0.980 169 R CB 0.013 30.222 30.300 -0.151 0.000 0.986 169 R HN 0.501 nan 8.270 nan 0.000 0.448 170 L N 4.466 125.567 121.223 -0.202 0.000 2.597 170 L HA 0.319 4.656 4.340 -0.005 0.000 0.188 170 L C 0.605 177.413 176.870 -0.102 0.000 1.333 170 L CA -0.173 54.608 54.840 -0.099 0.000 1.543 170 L CB -0.223 41.805 42.059 -0.051 0.000 1.504 170 L HN 0.637 nan 8.230 nan 0.000 0.813 171 I N -3.103 117.413 120.570 -0.091 0.000 3.239 171 I HA 0.455 4.621 4.170 -0.005 0.000 0.314 171 I C -0.650 175.433 176.117 -0.057 0.000 1.126 171 I CA -0.607 60.636 61.300 -0.095 0.000 0.973 171 I CB 1.705 39.628 38.000 -0.127 0.000 1.252 171 I HN 0.178 nan 8.210 nan 0.000 0.463 172 Q N 2.020 121.772 119.800 -0.080 0.000 2.330 172 Q HA 0.666 5.003 4.340 -0.005 0.000 0.269 172 Q C -2.075 173.849 176.000 -0.127 0.000 1.022 172 Q CA -0.678 55.089 55.803 -0.059 0.000 0.796 172 Q CB 1.856 30.558 28.738 -0.060 0.000 1.271 172 Q HN 0.809 nan 8.270 nan 0.000 0.450 173 L N 4.805 125.936 121.223 -0.154 0.000 2.325 173 L HA 0.402 4.739 4.340 -0.005 0.000 0.281 173 L C -0.014 176.747 176.870 -0.181 0.000 1.004 173 L CA -0.625 54.005 54.840 -0.350 0.000 0.823 173 L CB 1.432 42.943 42.059 -0.912 0.000 1.236 173 L HN 0.896 nan 8.230 nan 0.000 0.415 174 D N 1.884 122.229 120.400 -0.091 0.000 3.685 174 D HA -0.272 4.365 4.640 -0.005 0.000 0.152 174 D C 0.275 176.578 176.300 0.004 0.000 0.966 174 D CA 2.119 56.123 54.000 0.007 0.000 1.085 174 D CB -0.215 40.649 40.800 0.108 0.000 0.521 174 D HN 0.931 nan 8.370 nan 0.000 0.543 175 D N 0.712 121.130 120.400 0.030 0.000 2.427 175 D HA 0.263 4.900 4.640 -0.005 0.000 0.224 175 D C 0.039 176.336 176.300 -0.005 0.000 1.157 175 D CA -0.079 53.925 54.000 0.007 0.000 0.828 175 D CB 0.044 40.849 40.800 0.008 0.000 0.974 175 D HN 0.125 nan 8.370 nan 0.000 0.498 176 V N 0.698 120.615 119.914 0.006 0.000 2.370 176 V HA 0.360 4.476 4.120 -0.005 0.000 0.283 176 V C 0.169 176.193 176.094 -0.116 0.000 1.023 176 V CA -0.512 61.746 62.300 -0.070 0.000 0.857 176 V CB 1.555 33.374 31.823 -0.006 0.000 0.985 176 V HN 0.064 nan 8.190 nan 0.000 0.443 177 T N 5.351 119.808 114.554 -0.162 0.000 2.749 177 T HA 0.538 4.884 4.350 -0.005 0.000 0.287 177 T C -0.593 173.951 174.700 -0.259 0.000 0.970 177 T CA -0.113 61.902 62.100 -0.141 0.000 0.980 177 T CB 0.286 69.093 68.868 -0.101 0.000 0.924 177 T HN 0.390 nan 8.240 nan 0.000 0.456 178 Y N 2.601 122.778 120.300 -0.206 0.000 2.301 178 Y HA 0.348 4.895 4.550 -0.005 0.000 0.325 178 Y C 1.237 176.936 175.900 -0.335 0.000 1.203 178 Y CA -0.385 57.613 58.100 -0.169 0.000 1.255 178 Y CB 0.759 39.134 38.460 -0.141 0.000 1.232 178 Y HN 0.561 nan 8.280 nan 0.000 0.501 179 H N 0.278 119.383 119.070 0.058 0.000 2.690 179 H HA 0.410 4.963 4.556 -0.005 0.000 0.368 179 H C 0.024 175.379 175.328 0.046 0.000 1.150 179 H CA -0.840 55.219 56.048 0.018 0.000 1.174 179 H CB 1.970 31.703 29.762 -0.048 0.000 1.684 179 H HN 0.880 nan 8.280 nan 0.000 0.538 180 G N 0.783 109.675 108.800 0.153 0.000 2.562 180 G HA2 0.239 4.195 3.960 -0.005 0.000 0.275 180 G HA3 0.239 4.195 3.960 -0.005 0.000 0.275 180 G C -0.642 174.349 174.900 0.152 0.000 1.196 180 G CA -0.407 44.781 45.100 0.148 0.000 0.908 180 G HN 0.406 nan 8.290 nan 0.000 0.524 181 F N 1.151 121.153 119.950 0.087 0.000 2.471 181 F HA 0.364 4.888 4.527 -0.005 0.000 0.353 181 F C -1.482 174.357 175.800 0.064 0.000 1.113 181 F CA -1.441 56.608 58.000 0.082 0.000 1.262 181 F CB 0.877 39.935 39.000 0.097 0.000 1.146 181 F HN 0.168 nan 8.300 nan 0.000 0.578 182 P HA 0.037 nan 4.420 nan 0.000 0.266 182 P C -1.021 176.319 177.300 0.067 0.000 1.195 182 P CA -0.095 62.926 63.100 -0.132 0.000 0.768 182 P CB 0.546 32.058 31.700 -0.313 0.000 0.838 183 S N 2.383 118.112 115.700 0.048 0.000 2.645 183 S HA 0.143 4.610 4.470 -0.005 0.000 0.266 183 S C 1.083 175.686 174.600 0.004 0.000 1.258 183 S CA -0.488 57.755 58.200 0.073 0.000 0.990 183 S CB 0.213 63.453 63.200 0.066 0.000 0.967 183 S HN 0.234 nan 8.310 nan 0.000 0.556 184 L N 1.194 122.447 121.223 0.049 0.000 2.017 184 L HA -0.046 4.290 4.340 -0.005 0.000 0.208 184 L C 2.696 179.559 176.870 -0.013 0.000 1.073 184 L CA 1.951 56.811 54.840 0.033 0.000 0.745 184 L CB -1.445 40.689 42.059 0.125 0.000 0.894 184 L HN 0.799 nan 8.230 nan 0.000 0.432 185 Q N -0.741 119.067 119.800 0.014 0.000 2.096 185 Q HA -0.156 4.181 4.340 -0.005 0.000 0.204 185 Q C 2.307 178.293 176.000 -0.022 0.000 0.982 185 Q CA 1.994 57.801 55.803 0.006 0.000 0.850 185 Q CB -0.746 28.007 28.738 0.025 0.000 0.901 185 Q HN 0.591 nan 8.270 nan 0.000 0.422 186 A N 0.343 123.147 122.820 -0.027 0.000 1.877 186 A HA -0.152 4.164 4.320 -0.005 0.000 0.216 186 A C 1.990 179.464 177.584 -0.184 0.000 1.186 186 A CA 1.364 53.383 52.037 -0.029 0.000 0.620 186 A CB -0.787 18.229 19.000 0.027 0.000 0.822 186 A HN 0.372 nan 8.150 nan 0.000 0.443 187 L N -1.049 120.000 121.223 -0.290 0.000 2.456 187 L HA -0.094 4.243 4.340 -0.005 0.000 0.224 187 L C 2.616 179.312 176.870 -0.290 0.000 1.148 187 L CA 0.687 55.253 54.840 -0.457 0.000 0.825 187 L CB -0.350 41.328 42.059 -0.636 0.000 0.937 187 L HN 0.463 nan 8.230 nan 0.000 0.450 188 A N -0.025 122.701 122.820 -0.156 0.000 2.195 188 A HA 0.272 4.589 4.320 -0.005 0.000 0.210 188 A C 1.501 179.050 177.584 -0.060 0.000 1.165 188 A CA 0.414 52.406 52.037 -0.074 0.000 0.806 188 A CB -0.477 18.510 19.000 -0.021 0.000 0.847 188 A HN 0.323 nan 8.150 nan 0.000 0.482 189 G N 1.087 109.846 108.800 -0.068 0.000 2.825 189 G HA2 0.313 4.270 3.960 -0.005 0.000 0.241 189 G HA3 0.313 4.270 3.960 -0.005 0.000 0.241 189 G C -2.235 172.660 174.900 -0.009 0.000 1.239 189 G CA -0.399 44.691 45.100 -0.017 0.000 0.859 189 G HN 0.285 nan 8.290 nan 0.000 0.598 190 P HA 0.213 nan 4.420 nan 0.000 0.279 190 P C -0.371 176.958 177.300 0.048 0.000 1.239 190 P CA -0.019 63.097 63.100 0.026 0.000 0.789 190 P CB 0.960 32.676 31.700 0.028 0.000 0.933 191 E N -0.282 119.941 120.200 0.038 0.000 2.971 191 E HA -0.160 4.187 4.350 -0.005 0.000 0.278 191 E C 0.854 177.512 176.600 0.097 0.000 1.009 191 E CA 0.040 56.476 56.400 0.059 0.000 0.862 191 E CB -2.012 27.727 29.700 0.065 0.000 1.436 191 E HN 0.190 nan 8.360 nan 0.000 0.434 192 V N 0.251 120.182 119.914 0.029 0.000 2.379 192 V HA -0.251 3.866 4.120 -0.005 0.000 0.245 192 V C 2.459 178.531 176.094 -0.037 0.000 1.044 192 V CA 2.356 64.621 62.300 -0.059 0.000 1.036 192 V CB -0.309 31.317 31.823 -0.327 0.000 0.664 192 V HN 0.389 nan 8.190 nan 0.000 0.453 193 E N 0.664 120.844 120.200 -0.034 0.000 2.038 193 E HA -0.282 4.065 4.350 -0.005 0.000 0.195 193 E C 2.230 178.848 176.600 0.030 0.000 1.000 193 E CA 1.710 58.100 56.400 -0.017 0.000 0.803 193 E CB -0.285 29.409 29.700 -0.009 0.000 0.750 193 E HN 0.525 nan 8.360 nan 0.000 0.448 194 A N 1.005 123.856 122.820 0.053 0.000 1.917 194 A HA -0.261 4.056 4.320 -0.005 0.000 0.219 194 A C 2.168 179.829 177.584 0.127 0.000 1.182 194 A CA 1.982 54.058 52.037 0.065 0.000 0.633 194 A CB -0.997 18.033 19.000 0.049 0.000 0.819 194 A HN 0.511 nan 8.150 nan 0.000 0.448 195 H N 0.091 119.197 119.070 0.060 0.000 2.357 195 H HA 0.043 4.596 4.556 -0.005 0.000 0.301 195 H C 1.833 177.214 175.328 0.089 0.000 1.082 195 H CA 1.686 57.794 56.048 0.099 0.000 1.342 195 H CB -0.421 29.483 29.762 0.238 0.000 1.389 195 H HN 0.405 nan 8.280 nan 0.000 0.511 196 L N -0.051 121.277 121.223 0.175 0.000 2.083 196 L HA -0.165 4.172 4.340 -0.005 0.000 0.209 196 L C 2.901 179.795 176.870 0.039 0.000 1.083 196 L CA 1.209 56.077 54.840 0.047 0.000 0.752 196 L CB -0.310 41.726 42.059 -0.039 0.000 0.899 196 L HN 0.205 nan 8.230 nan 0.000 0.433 197 R N 0.228 120.753 120.500 0.042 0.000 2.081 197 R HA -0.162 4.175 4.340 -0.005 0.000 0.235 197 R C 2.247 178.564 176.300 0.028 0.000 1.131 197 R CA 1.287 57.395 56.100 0.013 0.000 0.960 197 R CB -0.185 30.120 30.300 0.009 0.000 0.856 197 R HN 0.302 nan 8.270 nan 0.000 0.436 198 K N 0.487 120.927 120.400 0.067 0.000 2.362 198 K HA -0.060 4.257 4.320 -0.005 0.000 0.200 198 K C 1.652 178.287 176.600 0.060 0.000 1.046 198 K CA 0.753 57.074 56.287 0.055 0.000 0.952 198 K CB 0.075 32.607 32.500 0.053 0.000 0.753 198 K HN 0.205 nan 8.250 nan 0.000 0.466 199 L N -0.377 120.893 121.223 0.077 0.000 2.591 199 L HA 0.088 4.425 4.340 -0.005 0.000 0.228 199 L C 0.890 177.755 176.870 -0.008 0.000 1.133 199 L CA 0.235 55.097 54.840 0.035 0.000 0.880 199 L CB 0.110 42.180 42.059 0.018 0.000 1.033 199 L HN 0.375 nan 8.230 nan 0.000 0.450 200 G N 0.232 109.023 108.800 -0.014 0.000 2.149 200 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.235 200 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.235 200 G C 0.613 175.469 174.900 -0.073 0.000 1.018 200 G CA -0.021 45.055 45.100 -0.040 0.000 0.728 200 G HN 0.283 nan 8.290 nan 0.000 0.508 201 L N 0.056 121.228 121.223 -0.084 0.000 2.599 201 L HA 0.319 4.656 4.340 -0.005 0.000 0.230 201 L C 2.090 178.832 176.870 -0.213 0.000 1.141 201 L CA 0.648 55.410 54.840 -0.130 0.000 0.877 201 L CB -1.056 40.940 42.059 -0.105 0.000 1.009 201 L HN 1.056 nan 8.230 nan 0.000 0.447 202 G N 1.240 109.933 108.800 -0.179 0.000 2.575 202 G HA2 -0.413 3.544 3.960 -0.005 0.000 0.267 202 G HA3 -0.413 3.544 3.960 -0.005 0.000 0.267 202 G C 0.366 175.111 174.900 -0.257 0.000 1.264 202 G CA 0.607 45.568 45.100 -0.231 0.000 0.935 202 G HN 0.439 nan 8.290 nan 0.000 0.568 203 Y N 0.565 120.780 120.300 -0.142 0.000 2.680 203 Y HA 0.245 4.792 4.550 -0.005 0.000 0.303 203 Y C 2.529 178.110 175.900 -0.531 0.000 1.166 203 Y CA 1.368 59.305 58.100 -0.273 0.000 1.344 203 Y CB -0.471 37.844 38.460 -0.242 0.000 1.002 203 Y HN 0.437 nan 8.280 nan 0.000 0.537 204 R N 0.482 120.692 120.500 -0.484 0.000 2.275 204 R HA 0.203 4.540 4.340 -0.005 0.000 0.199 204 R C 2.348 178.565 176.300 -0.138 0.000 0.989 204 R CA 0.548 56.467 56.100 -0.301 0.000 1.016 204 R CB -0.135 30.108 30.300 -0.096 0.000 0.918 204 R HN 0.474 nan 8.270 nan 0.000 0.473 205 A N 1.770 124.499 122.820 -0.152 0.000 1.883 205 A HA -0.220 4.097 4.320 -0.005 0.000 0.217 205 A C 2.140 179.698 177.584 -0.043 0.000 1.186 205 A CA 1.419 53.410 52.037 -0.076 0.000 0.624 205 A CB -0.446 18.513 19.000 -0.067 0.000 0.822 205 A HN 0.238 nan 8.150 nan 0.000 0.444 206 R N -1.845 118.604 120.500 -0.085 0.000 2.081 206 R HA -0.179 4.158 4.340 -0.005 0.000 0.235 206 R C 1.921 178.291 176.300 0.117 0.000 1.131 206 R CA 1.793 57.883 56.100 -0.017 0.000 0.960 206 R CB -0.425 29.843 30.300 -0.053 0.000 0.856 206 R HN 0.551 nan 8.270 nan 0.000 0.436 207 Y N 0.327 120.689 120.300 0.103 0.000 2.097 207 Y HA -0.201 4.346 4.550 -0.005 0.000 0.282 207 Y C 2.461 178.453 175.900 0.153 0.000 1.152 207 Y CA 0.828 58.997 58.100 0.115 0.000 1.136 207 Y CB -1.031 37.504 38.460 0.125 0.000 0.975 207 Y HN -0.137 nan 8.280 nan 0.000 0.498 208 V N -0.814 119.307 119.914 0.343 0.000 2.255 208 V HA -0.318 3.799 4.120 -0.005 0.000 0.247 208 V C 2.611 178.875 176.094 0.283 0.000 1.051 208 V CA 2.167 64.709 62.300 0.402 0.000 1.018 208 V CB -1.143 30.810 31.823 0.217 0.000 0.641 208 V HN 0.437 nan 8.190 nan 0.000 0.445 209 S N -0.433 115.332 115.700 0.109 0.000 2.348 209 S HA -0.208 4.259 4.470 -0.005 0.000 0.221 209 S C 2.168 176.827 174.600 0.099 0.000 1.033 209 S CA 1.769 59.990 58.200 0.035 0.000 1.010 209 S CB -0.457 62.741 63.200 -0.005 0.000 0.891 209 S HN 0.625 nan 8.310 nan 0.000 0.442 210 A N 0.610 123.509 122.820 0.132 0.000 1.883 210 A HA -0.070 4.247 4.320 -0.005 0.000 0.217 210 A C 2.453 180.120 177.584 0.138 0.000 1.186 210 A CA 2.299 54.410 52.037 0.124 0.000 0.624 210 A CB -1.283 17.804 19.000 0.145 0.000 0.822 210 A HN 0.566 nan 8.150 nan 0.000 0.444 211 S N -0.584 115.237 115.700 0.200 0.000 2.402 211 S HA 0.031 4.498 4.470 -0.005 0.000 0.229 211 S C 2.226 177.001 174.600 0.292 0.000 1.021 211 S CA 1.012 59.325 58.200 0.188 0.000 0.974 211 S CB -0.380 62.889 63.200 0.114 0.000 0.800 211 S HN 0.784 nan 8.310 nan 0.000 0.484 212 A N 1.932 124.990 122.820 0.396 0.000 1.877 212 A HA -0.093 4.224 4.320 -0.005 0.000 0.216 212 A C 2.147 179.828 177.584 0.160 0.000 1.186 212 A CA 1.239 53.475 52.037 0.331 0.000 0.620 212 A CB -0.424 18.616 19.000 0.066 0.000 0.822 212 A HN 0.416 nan 8.150 nan 0.000 0.443 213 R N -0.616 119.941 120.500 0.096 0.000 2.092 213 R HA -0.002 4.335 4.340 -0.005 0.000 0.231 213 R C 2.468 178.782 176.300 0.023 0.000 1.119 213 R CA 1.064 57.192 56.100 0.046 0.000 0.970 213 R CB -0.426 29.892 30.300 0.030 0.000 0.864 213 R HN 0.507 nan 8.270 nan 0.000 0.440 214 A N 1.279 124.113 122.820 0.023 0.000 1.902 214 A HA -0.136 4.181 4.320 -0.005 0.000 0.217 214 A C 2.123 179.647 177.584 -0.100 0.000 1.181 214 A CA 1.204 53.216 52.037 -0.041 0.000 0.623 214 A CB -0.449 18.528 19.000 -0.038 0.000 0.818 214 A HN 0.175 nan 8.150 nan 0.000 0.443 215 I N -1.287 119.266 120.570 -0.028 0.000 2.252 215 I HA -0.194 3.972 4.170 -0.005 0.000 0.245 215 I C 2.342 178.450 176.117 -0.016 0.000 1.102 215 I CA 0.896 62.175 61.300 -0.035 0.000 1.385 215 I CB -0.196 37.917 38.000 0.188 0.000 1.064 215 I HN 0.265 nan 8.210 nan 0.000 0.414 216 L N 0.353 121.593 121.223 0.029 0.000 2.127 216 L HA -0.060 4.277 4.340 -0.005 0.000 0.203 216 L C 1.640 178.504 176.870 -0.010 0.000 1.080 216 L CA 1.771 56.628 54.840 0.028 0.000 0.768 216 L CB -0.304 41.783 42.059 0.046 0.000 0.924 216 L HN 0.172 nan 8.230 nan 0.000 0.444 217 E N -1.259 118.925 120.200 -0.026 0.000 2.496 217 E HA 0.107 4.454 4.350 -0.005 0.000 0.202 217 E C 0.421 176.980 176.600 -0.068 0.000 1.021 217 E CA 0.076 56.454 56.400 -0.036 0.000 1.015 217 E CB 0.423 30.111 29.700 -0.019 0.000 1.102 217 E HN 0.475 nan 8.360 nan 0.000 0.452 218 E N -0.485 119.645 120.200 -0.117 0.000 2.521 218 E HA 0.009 4.356 4.350 -0.005 0.000 0.199 218 E C 1.051 177.490 176.600 -0.268 0.000 1.006 218 E CA 0.091 56.393 56.400 -0.163 0.000 1.630 218 E CB 0.478 30.078 29.700 -0.166 0.000 2.725 218 E HN -0.045 nan 8.360 nan 0.000 1.103 219 Q N -0.213 119.353 119.800 -0.389 0.000 2.282 219 Q HA 0.220 4.557 4.340 -0.005 0.000 0.206 219 Q C 1.043 176.836 176.000 -0.344 0.000 0.878 219 Q CA 0.885 56.285 55.803 -0.672 0.000 0.944 219 Q CB 1.812 29.632 28.738 -1.531 0.000 1.100 219 Q HN 0.417 nan 8.270 nan 0.000 0.509 220 G N 0.037 108.754 108.800 -0.139 0.000 2.194 220 G HA2 -0.141 3.816 3.960 -0.005 0.000 0.236 220 G HA3 -0.141 3.816 3.960 -0.005 0.000 0.236 220 G C 0.599 175.536 174.900 0.062 0.000 0.987 220 G CA 0.119 45.214 45.100 -0.009 0.000 0.635 220 G HN 0.826 nan 8.290 nan 0.000 0.520 221 G N -1.107 107.738 108.800 0.074 0.000 2.587 221 G HA2 0.105 4.062 3.960 -0.005 0.000 0.212 221 G HA3 0.105 4.062 3.960 -0.005 0.000 0.212 221 G C 0.700 175.733 174.900 0.223 0.000 1.327 221 G CA 0.303 45.482 45.100 0.131 0.000 0.898 221 G HN 1.533 nan 8.290 nan 0.000 0.551 222 L N 0.660 121.991 121.223 0.180 0.000 2.089 222 L HA 0.075 4.412 4.340 -0.005 0.000 0.213 222 L C 3.311 180.277 176.870 0.161 0.000 1.079 222 L CA 3.522 58.467 54.840 0.174 0.000 0.758 222 L CB -1.104 41.032 42.059 0.130 0.000 0.891 222 L HN 1.647 nan 8.230 nan 0.000 0.433 223 A N -1.519 121.392 122.820 0.152 0.000 1.978 223 A HA -0.298 4.019 4.320 -0.005 0.000 0.220 223 A C 2.109 179.791 177.584 0.163 0.000 1.170 223 A CA 1.718 53.832 52.037 0.129 0.000 0.636 223 A CB -1.411 17.658 19.000 0.115 0.000 0.810 223 A HN 0.762 nan 8.150 nan 0.000 0.448 224 W N 0.303 121.618 121.300 0.025 0.000 2.358 224 W HA -0.129 4.528 4.660 -0.004 0.000 0.303 224 W C 1.797 178.324 176.519 0.014 0.000 1.208 224 W CA 1.739 59.095 57.345 0.018 0.000 1.274 224 W CB -0.371 29.099 29.460 0.017 0.000 1.138 224 W HN 0.251 nan 8.180 nan 0.000 0.515 225 L N 0.206 121.395 121.223 -0.056 0.000 1.973 225 L HA -0.256 4.081 4.340 -0.005 0.000 0.208 225 L C 2.734 179.486 176.870 -0.197 0.000 1.073 225 L CA 1.929 56.602 54.840 -0.279 0.000 0.746 225 L CB -0.989 41.036 42.059 -0.057 0.000 0.891 225 L HN 0.016 nan 8.230 nan 0.000 0.433 226 Q N -0.712 119.050 119.800 -0.063 0.000 2.217 226 Q HA -0.317 4.020 4.340 -0.005 0.000 0.209 226 Q C 2.095 178.058 176.000 -0.061 0.000 0.988 226 Q CA 1.763 57.542 55.803 -0.040 0.000 0.878 226 Q CB -0.207 28.537 28.738 0.010 0.000 0.909 226 Q HN 0.451 nan 8.270 nan 0.000 0.424 227 Q N 0.829 120.585 119.800 -0.074 0.000 2.297 227 Q HA -0.114 4.223 4.340 -0.005 0.000 0.204 227 Q C 1.870 177.803 176.000 -0.111 0.000 0.962 227 Q CA 0.784 56.547 55.803 -0.068 0.000 0.879 227 Q CB 0.038 28.756 28.738 -0.033 0.000 0.947 227 Q HN 0.489 nan 8.270 nan 0.000 0.462 228 L N 0.071 121.175 121.223 -0.197 0.000 2.265 228 L HA -0.135 4.202 4.340 -0.005 0.000 0.215 228 L C 2.518 179.321 176.870 -0.113 0.000 1.117 228 L CA 0.832 55.553 54.840 -0.198 0.000 0.782 228 L CB -0.373 41.502 42.059 -0.308 0.000 0.914 228 L HN 0.137 nan 8.230 nan 0.000 0.441 229 R N 0.199 120.645 120.500 -0.091 0.000 2.159 229 R HA -0.183 4.154 4.340 -0.005 0.000 0.237 229 R C 1.807 178.085 176.300 -0.037 0.000 1.131 229 R CA 1.218 57.285 56.100 -0.056 0.000 0.982 229 R CB -0.057 30.218 30.300 -0.041 0.000 0.868 229 R HN 0.335 nan 8.270 nan 0.000 0.453 230 E N -0.394 119.785 120.200 -0.036 0.000 2.400 230 E HA 0.085 4.432 4.350 -0.005 0.000 0.195 230 E C 0.317 176.905 176.600 -0.019 0.000 1.012 230 E CA 0.118 56.505 56.400 -0.021 0.000 0.875 230 E CB 0.474 30.165 29.700 -0.014 0.000 0.859 230 E HN 0.068 nan 8.360 nan 0.000 0.498 231 S N 0.174 115.856 115.700 -0.031 0.000 2.633 231 S HA 0.262 4.729 4.470 -0.005 0.000 0.257 231 S C 0.368 174.965 174.600 -0.004 0.000 1.265 231 S CA -0.409 57.777 58.200 -0.023 0.000 0.980 231 S CB 0.725 63.897 63.200 -0.046 0.000 1.017 231 S HN 0.270 nan 8.310 nan 0.000 0.577 232 S N -0.031 115.674 115.700 0.008 0.000 2.578 232 S HA 0.312 4.779 4.470 -0.005 0.000 0.283 232 S C 0.734 175.382 174.600 0.080 0.000 1.195 232 S CA -0.616 57.607 58.200 0.038 0.000 1.050 232 S CB 0.331 63.546 63.200 0.026 0.000 1.012 232 S HN 0.678 nan 8.310 nan 0.000 0.511 233 Y N 2.689 122.971 120.300 -0.030 0.000 2.062 233 Y HA -0.263 4.284 4.550 -0.005 0.000 0.276 233 Y C 1.843 177.747 175.900 0.007 0.000 1.189 233 Y CA 2.719 60.807 58.100 -0.020 0.000 1.130 233 Y CB -1.104 37.337 38.460 -0.032 0.000 0.959 233 Y HN 0.854 nan 8.280 nan 0.000 0.499 234 E N 0.318 120.397 120.200 -0.202 0.000 2.070 234 E HA -0.193 4.153 4.350 -0.005 0.000 0.197 234 E C 2.142 178.663 176.600 -0.132 0.000 1.004 234 E CA 1.762 57.990 56.400 -0.287 0.000 0.805 234 E CB -0.271 29.331 29.700 -0.164 0.000 0.744 234 E HN 0.558 nan 8.360 nan 0.000 0.451 235 E N 0.377 120.543 120.200 -0.057 0.000 2.015 235 E HA -0.153 4.194 4.350 -0.005 0.000 0.191 235 E C 2.172 178.755 176.600 -0.029 0.000 0.991 235 E CA 1.165 57.548 56.400 -0.027 0.000 0.802 235 E CB -0.622 29.069 29.700 -0.015 0.000 0.759 235 E HN 0.263 nan 8.360 nan 0.000 0.447 236 A N 2.213 125.015 122.820 -0.031 0.000 1.869 236 A HA -0.283 4.033 4.320 -0.005 0.000 0.218 236 A C 2.208 179.764 177.584 -0.046 0.000 1.203 236 A CA 2.152 54.153 52.037 -0.061 0.000 0.638 236 A CB -1.160 17.830 19.000 -0.018 0.000 0.831 236 A HN 0.377 nan 8.150 nan 0.000 0.450 237 H N 0.124 119.138 119.070 -0.092 0.000 2.352 237 H HA -0.171 4.381 4.556 -0.005 0.000 0.299 237 H C 2.118 177.395 175.328 -0.085 0.000 1.097 237 H CA 2.327 58.315 56.048 -0.100 0.000 1.311 237 H CB -0.050 29.577 29.762 -0.225 0.000 1.377 237 H HN 0.471 nan 8.280 nan 0.000 0.504 238 K N 0.976 121.413 120.400 0.063 0.000 2.002 238 K HA -0.053 4.264 4.320 -0.005 0.000 0.209 238 K C 2.348 178.972 176.600 0.039 0.000 1.048 238 K CA 1.815 58.133 56.287 0.052 0.000 0.930 238 K CB -0.849 31.666 32.500 0.026 0.000 0.714 238 K HN 0.217 nan 8.250 nan 0.000 0.438 239 A N 0.837 123.682 122.820 0.042 0.000 1.940 239 A HA -0.091 4.226 4.320 -0.005 0.000 0.219 239 A C 2.297 179.981 177.584 0.166 0.000 1.176 239 A CA 1.759 53.883 52.037 0.145 0.000 0.631 239 A CB -0.759 18.296 19.000 0.092 0.000 0.814 239 A HN 0.356 nan 8.150 nan 0.000 0.446 240 L N -0.894 120.316 121.223 -0.021 0.000 2.083 240 L HA -0.231 4.106 4.340 -0.005 0.000 0.209 240 L C 2.486 179.337 176.870 -0.031 0.000 1.083 240 L CA 1.111 55.922 54.840 -0.047 0.000 0.752 240 L CB -0.722 41.219 42.059 -0.197 0.000 0.899 240 L HN 0.447 nan 8.230 nan 0.000 0.433 241 C N -0.121 119.134 119.300 -0.076 0.000 2.430 241 C HA -0.106 4.350 4.460 -0.005 0.000 0.288 241 C C 2.687 177.672 174.990 -0.009 0.000 1.448 241 C CA 0.217 59.200 59.018 -0.059 0.000 1.784 241 C CB -1.091 26.625 27.740 -0.040 0.000 1.776 241 C HN 0.427 nan 8.230 nan 0.000 0.547 242 I N 0.529 121.125 120.570 0.043 0.000 2.099 242 I HA -0.149 4.018 4.170 -0.005 0.000 0.239 242 I C 1.132 177.255 176.117 0.010 0.000 1.066 242 I CA 1.060 62.384 61.300 0.040 0.000 1.324 242 I CB -0.376 37.676 38.000 0.087 0.000 1.037 242 I HN 0.228 nan 8.210 nan 0.000 0.401 243 L N 1.962 123.207 121.223 0.036 0.000 2.543 243 L HA 0.021 4.358 4.340 -0.005 0.000 0.285 243 L C -2.188 174.650 176.870 -0.053 0.000 1.236 243 L CA -1.420 53.422 54.840 0.003 0.000 0.871 243 L CB -0.747 41.327 42.059 0.026 0.000 1.121 243 L HN -0.117 nan 8.230 nan 0.000 0.501 244 P HA 0.099 nan 4.420 nan 0.000 0.271 244 P C 0.718 177.836 177.300 -0.303 0.000 1.220 244 P CA 0.585 63.617 63.100 -0.113 0.000 0.768 244 P CB 1.074 32.799 31.700 0.041 0.000 0.848 245 G N 1.761 110.159 108.800 -0.671 0.000 2.199 245 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.254 245 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.254 245 G C -0.011 174.688 174.900 -0.335 0.000 0.982 245 G CA -0.174 44.377 45.100 -0.915 0.000 0.632 245 G HN 0.508 nan 8.290 nan 0.000 0.529 246 V N 1.698 121.479 119.914 -0.221 0.000 2.318 246 V HA 0.710 4.827 4.120 -0.005 0.000 0.271 246 V C 1.043 177.068 176.094 -0.115 0.000 1.030 246 V CA 0.241 62.460 62.300 -0.135 0.000 0.844 246 V CB 0.803 32.552 31.823 -0.122 0.000 1.015 246 V HN 0.700 nan 8.190 nan 0.000 0.460 247 G N 2.927 111.681 108.800 -0.076 0.000 2.971 247 G HA2 0.398 4.355 3.960 -0.005 0.000 0.235 247 G HA3 0.398 4.355 3.960 -0.005 0.000 0.235 247 G C 0.947 175.841 174.900 -0.010 0.000 1.351 247 G CA 0.338 45.418 45.100 -0.034 0.000 1.039 247 G HN 0.482 nan 8.290 nan 0.000 0.563 248 T N -0.244 114.364 114.554 0.090 0.000 2.665 248 T HA -0.196 4.150 4.350 -0.005 0.000 0.268 248 T C 2.188 177.019 174.700 0.220 0.000 1.035 248 T CA 1.861 64.102 62.100 0.234 0.000 1.151 248 T CB -0.229 68.763 68.868 0.208 0.000 0.862 248 T HN 0.493 nan 8.240 nan 0.000 0.438 249 K N 0.659 121.140 120.400 0.135 0.000 1.985 249 K HA -0.079 4.238 4.320 -0.005 0.000 0.210 249 K C 2.314 178.937 176.600 0.039 0.000 1.047 249 K CA 1.257 57.610 56.287 0.110 0.000 0.932 249 K CB -0.432 32.145 32.500 0.129 0.000 0.716 249 K HN 0.140 nan 8.250 nan 0.000 0.439 250 V N 1.563 121.496 119.914 0.032 0.000 2.392 250 V HA -0.276 3.841 4.120 -0.005 0.000 0.249 250 V C 2.479 178.499 176.094 -0.123 0.000 1.059 250 V CA 2.027 64.323 62.300 -0.005 0.000 1.051 250 V CB -0.767 31.077 31.823 0.035 0.000 0.658 250 V HN 0.540 nan 8.190 nan 0.000 0.455 251 A N -0.338 122.377 122.820 -0.175 0.000 1.877 251 A HA -0.250 4.067 4.320 -0.005 0.000 0.216 251 A C 2.077 179.556 177.584 -0.174 0.000 1.186 251 A CA 1.949 53.783 52.037 -0.339 0.000 0.620 251 A CB -0.638 17.835 19.000 -0.877 0.000 0.822 251 A HN 0.527 nan 8.150 nan 0.000 0.443 252 D N -0.338 120.082 120.400 0.034 0.000 2.123 252 D HA -0.139 4.498 4.640 -0.005 0.000 0.196 252 D C 2.099 178.336 176.300 -0.105 0.000 0.992 252 D CA 1.519 55.610 54.000 0.152 0.000 0.833 252 D CB -0.488 40.422 40.800 0.184 0.000 0.954 252 D HN 0.450 nan 8.370 nan 0.000 0.455 253 C N 0.653 119.794 119.300 -0.264 0.000 2.432 253 C HA -0.093 4.364 4.460 -0.005 0.000 0.277 253 C C 2.885 177.558 174.990 -0.530 0.000 1.249 253 C CA 0.047 58.721 59.018 -0.574 0.000 1.725 253 C CB -0.980 26.082 27.740 -1.129 0.000 2.028 253 C HN 0.345 nan 8.230 nan 0.000 0.477 254 I N 0.219 120.556 120.570 -0.389 0.000 2.179 254 I HA -0.246 3.921 4.170 -0.005 0.000 0.242 254 I C 2.620 178.624 176.117 -0.189 0.000 1.088 254 I CA 1.496 62.638 61.300 -0.264 0.000 1.357 254 I CB -0.697 37.185 38.000 -0.196 0.000 1.051 254 I HN 0.385 nan 8.210 nan 0.000 0.409 255 C N 0.456 119.680 119.300 -0.126 0.000 2.413 255 C HA -0.186 4.271 4.460 -0.005 0.000 0.276 255 C C 2.798 177.716 174.990 -0.121 0.000 1.236 255 C CA 0.767 59.748 59.018 -0.062 0.000 1.735 255 C CB -1.045 26.755 27.740 0.100 0.000 2.031 255 C HN 0.527 nan 8.230 nan 0.000 0.474 256 L N 0.295 121.415 121.223 -0.171 0.000 2.027 256 L HA -0.064 4.273 4.340 -0.005 0.000 0.206 256 L C 2.254 178.997 176.870 -0.212 0.000 1.074 256 L CA 2.080 56.802 54.840 -0.197 0.000 0.745 256 L CB -0.523 41.394 42.059 -0.237 0.000 0.898 256 L HN 0.304 nan 8.230 nan 0.000 0.433 257 M N -1.813 117.629 119.600 -0.263 0.000 2.476 257 M HA 0.156 4.633 4.480 -0.005 0.000 0.262 257 M C 1.611 177.807 176.300 -0.173 0.000 1.111 257 M CA 0.983 56.128 55.300 -0.258 0.000 1.127 257 M CB 0.094 32.516 32.600 -0.297 0.000 1.376 257 M HN 0.398 nan 8.290 nan 0.000 0.465 258 A N -0.793 121.943 122.820 -0.141 0.000 2.340 258 A HA 0.365 4.682 4.320 -0.005 0.000 0.213 258 A C 1.328 178.867 177.584 -0.074 0.000 1.299 258 A CA -0.153 51.829 52.037 -0.090 0.000 0.994 258 A CB 0.316 19.269 19.000 -0.079 0.000 1.132 258 A HN 0.357 nan 8.150 nan 0.000 0.519 259 L N -0.007 121.166 121.223 -0.084 0.000 2.728 259 L HA 0.217 4.554 4.340 -0.005 0.000 0.238 259 L C -0.554 176.286 176.870 -0.049 0.000 1.143 259 L CA -0.050 54.748 54.840 -0.068 0.000 0.937 259 L CB 0.043 42.054 42.059 -0.080 0.000 1.225 259 L HN 0.234 nan 8.230 nan 0.000 0.507 260 D N 0.838 121.214 120.400 -0.040 0.000 2.746 260 D HA -0.122 4.515 4.640 -0.005 0.000 0.236 260 D C -0.194 176.070 176.300 -0.061 0.000 1.129 260 D CA 0.614 54.603 54.000 -0.019 0.000 0.691 260 D CB -0.643 40.152 40.800 -0.008 0.000 1.077 260 D HN 0.228 nan 8.370 nan 0.000 0.432 261 K N 0.507 120.850 120.400 -0.095 0.000 2.459 261 K HA 0.225 4.542 4.320 -0.005 0.000 0.218 261 K C -1.467 174.989 176.600 -0.240 0.000 1.067 261 K CA -1.630 54.546 56.287 -0.185 0.000 1.045 261 K CB 1.247 33.630 32.500 -0.195 0.000 1.623 261 K HN 0.088 nan 8.250 nan 0.000 0.509 262 P HA -0.193 nan 4.420 nan 0.000 0.228 262 P C 0.754 177.915 177.300 -0.233 0.000 1.151 262 P CA 1.099 64.075 63.100 -0.206 0.000 0.770 262 P CB 0.457 31.653 31.700 -0.840 0.000 0.786 263 Q N -0.627 118.965 119.800 -0.346 0.000 2.408 263 Q HA 0.159 4.496 4.340 -0.005 0.000 0.205 263 Q C 0.754 176.503 176.000 -0.418 0.000 0.919 263 Q CA 0.066 55.690 55.803 -0.298 0.000 0.932 263 Q CB -0.422 28.157 28.738 -0.266 0.000 1.058 263 Q HN 0.031 nan 8.270 nan 0.000 0.517 264 A N 1.536 123.978 122.820 -0.630 0.000 2.492 264 A HA 0.405 4.722 4.320 -0.005 0.000 0.254 264 A C -0.312 177.154 177.584 -0.197 0.000 1.091 264 A CA -0.252 51.443 52.037 -0.570 0.000 0.768 264 A CB 0.496 19.219 19.000 -0.462 0.000 1.028 264 A HN 0.152 nan 8.150 nan 0.000 0.498 265 V N 6.570 126.446 119.914 -0.064 0.000 2.325 265 V HA 0.267 4.384 4.120 -0.005 0.000 0.280 265 V C -2.350 173.746 176.094 0.004 0.000 1.016 265 V CA -1.461 60.824 62.300 -0.026 0.000 0.818 265 V CB 1.268 33.119 31.823 0.046 0.000 1.019 265 V HN 0.786 nan 8.190 nan 0.000 0.434 266 P HA 0.156 nan 4.420 nan 0.000 0.268 266 P C -0.583 176.743 177.300 0.043 0.000 1.204 266 P CA 0.079 63.169 63.100 -0.016 0.000 0.768 266 P CB 0.808 32.434 31.700 -0.122 0.000 0.842 267 V N 4.483 124.470 119.914 0.121 0.000 2.334 267 V HA 0.317 4.434 4.120 -0.005 0.000 0.281 267 V C 0.269 176.524 176.094 0.269 0.000 1.016 267 V CA -0.187 62.233 62.300 0.200 0.000 0.832 267 V CB 1.109 33.065 31.823 0.222 0.000 0.999 267 V HN 0.699 nan 8.190 nan 0.000 0.439 268 D N 4.077 124.673 120.400 0.328 0.000 2.801 268 D HA 0.209 4.846 4.640 -0.005 0.000 0.277 268 D C 1.142 177.676 176.300 0.390 0.000 1.125 268 D CA -0.423 53.780 54.000 0.338 0.000 1.102 268 D CB 1.830 42.853 40.800 0.373 0.000 1.400 268 D HN 0.137 nan 8.370 nan 0.000 0.601 269 V N 0.126 120.201 119.914 0.267 0.000 2.343 269 V HA -0.222 3.895 4.120 -0.005 0.000 0.247 269 V C 2.180 178.396 176.094 0.203 0.000 1.051 269 V CA 1.746 64.142 62.300 0.160 0.000 1.036 269 V CB -0.974 30.836 31.823 -0.021 0.000 0.654 269 V HN 0.463 nan 8.190 nan 0.000 0.451 270 H N -0.810 118.433 119.070 0.289 0.000 2.321 270 H HA -0.097 4.456 4.556 -0.005 0.000 0.300 270 H C 2.368 177.871 175.328 0.291 0.000 1.087 270 H CA 2.061 58.254 56.048 0.243 0.000 1.319 270 H CB -0.283 29.543 29.762 0.106 0.000 1.379 270 H HN 0.356 nan 8.280 nan 0.000 0.501 271 M N -0.922 118.942 119.600 0.440 0.000 2.279 271 M HA -0.168 4.309 4.480 -0.005 0.000 0.264 271 M C 2.025 178.474 176.300 0.249 0.000 1.062 271 M CA 0.757 56.227 55.300 0.283 0.000 1.099 271 M CB -1.159 31.552 32.600 0.185 0.000 1.394 271 M HN 0.306 nan 8.290 nan 0.000 0.426 272 W N -0.197 121.227 121.300 0.207 0.000 2.409 272 W HA -0.116 4.541 4.660 -0.005 0.000 0.299 272 W C 2.684 179.336 176.519 0.222 0.000 1.203 272 W CA 1.589 59.035 57.345 0.167 0.000 1.298 272 W CB -0.762 28.774 29.460 0.127 0.000 1.127 272 W HN 0.404 nan 8.180 nan 0.000 0.528 273 H N -0.402 118.855 119.070 0.312 0.000 2.293 273 H HA -0.185 4.368 4.556 -0.005 0.000 0.300 273 H C 2.161 177.599 175.328 0.183 0.000 1.082 273 H CA 1.979 58.153 56.048 0.209 0.000 1.308 273 H CB -0.179 29.671 29.762 0.145 0.000 1.375 273 H HN 0.016 nan 8.280 nan 0.000 0.495 274 I N 0.766 121.478 120.570 0.237 0.000 2.194 274 I HA -0.317 3.849 4.170 -0.005 0.000 0.246 274 I C 2.903 179.203 176.117 0.304 0.000 1.093 274 I CA 1.059 62.479 61.300 0.199 0.000 1.355 274 I CB -0.350 37.809 38.000 0.265 0.000 1.046 274 I HN 0.359 nan 8.210 nan 0.000 0.413 275 A N 0.096 123.086 122.820 0.284 0.000 1.865 275 A HA -0.286 4.031 4.320 -0.005 0.000 0.217 275 A C 2.246 179.915 177.584 0.143 0.000 1.191 275 A CA 1.816 53.947 52.037 0.157 0.000 0.623 275 A CB -0.732 18.071 19.000 -0.328 0.000 0.826 275 A HN 0.461 nan 8.150 nan 0.000 0.444 276 Q N -1.333 118.529 119.800 0.105 0.000 2.050 276 Q HA -0.143 4.194 4.340 -0.005 0.000 0.202 276 Q C 2.462 178.484 176.000 0.036 0.000 0.980 276 Q CA 1.618 57.457 55.803 0.059 0.000 0.840 276 Q CB -0.169 28.656 28.738 0.145 0.000 0.898 276 Q HN 0.640 nan 8.270 nan 0.000 0.424 277 R N 0.283 120.793 120.500 0.016 0.000 2.090 277 R HA -0.109 4.228 4.340 -0.005 0.000 0.228 277 R C 0.602 176.816 176.300 -0.144 0.000 1.110 277 R CA 1.411 57.465 56.100 -0.077 0.000 0.973 277 R CB 0.319 30.483 30.300 -0.227 0.000 0.869 277 R HN 0.256 nan 8.270 nan 0.000 0.440 278 D N -1.514 118.772 120.400 -0.190 0.000 2.407 278 D HA 0.006 4.643 4.640 -0.005 0.000 0.208 278 D C 0.222 176.092 176.300 -0.717 0.000 1.083 278 D CA 0.498 54.156 54.000 -0.570 0.000 0.844 278 D CB 0.545 40.736 40.800 -1.014 0.000 0.967 278 D HN 0.293 nan 8.370 nan 0.000 0.506 279 Y N -0.067 120.186 120.300 -0.078 0.000 2.540 279 Y HA 0.120 4.667 4.550 -0.005 0.000 0.257 279 Y C 0.573 176.465 175.900 -0.014 0.000 1.090 279 Y CA -0.339 57.763 58.100 0.004 0.000 1.242 279 Y CB 0.573 39.090 38.460 0.095 0.000 1.325 279 Y HN -0.269 nan 8.280 nan 0.000 0.544 280 S N 0.180 115.921 115.700 0.067 0.000 3.682 280 S HA -0.261 4.206 4.470 -0.005 0.000 0.354 280 S C -0.138 174.432 174.600 -0.051 0.000 1.034 280 S CA 0.523 58.732 58.200 0.015 0.000 1.084 280 S CB -1.662 61.566 63.200 0.047 0.000 0.903 280 S HN 0.600 nan 8.310 nan 0.000 0.470 281 W N 2.592 123.684 121.300 -0.346 0.000 2.184 281 W HA 0.524 5.181 4.660 -0.005 0.000 0.338 281 W C 0.507 176.614 176.519 -0.686 0.000 1.257 281 W CA 0.443 57.452 57.345 -0.560 0.000 1.243 281 W CB 0.477 29.428 29.460 -0.848 0.000 1.122 281 W HN 0.367 nan 8.180 nan 0.000 0.585 282 H N 3.355 121.645 119.070 -1.301 0.000 3.038 282 H HA 0.214 4.766 4.556 -0.005 0.000 0.362 282 H C -2.367 171.886 175.328 -1.792 0.000 1.167 282 H CA -1.659 53.748 56.048 -1.068 0.000 1.197 282 H CB 1.595 31.040 29.762 -0.528 0.000 1.840 282 H HN 0.060 nan 8.280 nan 0.000 0.540 283 P HA -0.001 nan 4.420 nan 0.000 0.268 283 P C 0.817 177.861 177.300 -0.427 0.000 1.204 283 P CA 0.262 62.919 63.100 -0.738 0.000 0.768 283 P CB 1.097 32.748 31.700 -0.083 0.000 0.842 284 T N -2.066 112.305 114.554 -0.306 0.000 3.156 284 T HA -0.048 4.298 4.350 -0.005 0.000 0.236 284 T C 1.572 176.221 174.700 -0.084 0.000 0.978 284 T CA 1.017 63.005 62.100 -0.187 0.000 1.240 284 T CB -1.405 67.364 68.868 -0.166 0.000 0.951 284 T HN 0.371 nan 8.240 nan 0.000 0.420 285 T N 0.801 115.333 114.554 -0.037 0.000 3.155 285 T HA 0.211 4.557 4.350 -0.005 0.000 0.264 285 T C 0.509 175.216 174.700 0.011 0.000 1.160 285 T CA -0.075 62.023 62.100 -0.004 0.000 1.075 285 T CB -0.560 68.320 68.868 0.020 0.000 0.921 285 T HN 0.302 nan 8.240 nan 0.000 0.533 286 S N 1.585 117.292 115.700 0.011 0.000 2.502 286 S HA 0.371 4.838 4.470 -0.005 0.000 0.304 286 S C 0.514 175.123 174.600 0.014 0.000 1.097 286 S CA -0.974 57.247 58.200 0.036 0.000 1.045 286 S CB 1.997 65.252 63.200 0.092 0.000 1.019 286 S HN 0.385 nan 8.310 nan 0.000 0.481 287 Q N 1.916 121.725 119.800 0.016 0.000 2.172 287 Q HA 0.250 4.587 4.340 -0.005 0.000 0.200 287 Q C 0.727 176.737 176.000 0.017 0.000 0.964 287 Q CA 0.794 56.600 55.803 0.005 0.000 0.855 287 Q CB -0.565 28.175 28.738 0.003 0.000 0.918 287 Q HN 0.679 nan 8.270 nan 0.000 0.444 288 A N 2.284 125.127 122.820 0.038 0.000 2.425 288 A HA 0.307 4.624 4.320 -0.005 0.000 0.249 288 A C 0.536 178.168 177.584 0.080 0.000 1.084 288 A CA -0.363 51.702 52.037 0.048 0.000 0.781 288 A CB 0.253 19.285 19.000 0.053 0.000 1.019 288 A HN 0.346 nan 8.150 nan 0.000 0.490 289 K N 2.340 122.786 120.400 0.076 0.000 2.455 289 K HA 0.309 4.626 4.320 -0.005 0.000 0.206 289 K C 0.378 177.079 176.600 0.168 0.000 1.027 289 K CA 0.447 56.814 56.287 0.133 0.000 1.113 289 K CB 0.422 32.981 32.500 0.098 0.000 0.850 289 K HN 0.653 nan 8.250 nan 0.000 0.503 290 G N 1.526 110.359 108.800 0.055 0.000 2.949 290 G HA2 0.483 4.440 3.960 -0.005 0.000 0.285 290 G HA3 0.483 4.440 3.960 -0.005 0.000 0.285 290 G C -3.167 171.487 174.900 -0.412 0.000 1.395 290 G CA -1.640 43.338 45.100 -0.204 0.000 0.901 290 G HN -0.167 nan 8.290 nan 0.000 0.519 291 P HA 0.259 nan 4.420 nan 0.000 0.265 291 P C -0.273 176.922 177.300 -0.175 0.000 1.193 291 P CA 0.338 63.053 63.100 -0.643 0.000 0.765 291 P CB 1.073 32.346 31.700 -0.711 0.000 0.823 292 S N 2.043 117.748 115.700 0.008 0.000 2.622 292 S HA 0.343 4.810 4.470 -0.005 0.000 0.275 292 S C -2.543 172.120 174.600 0.105 0.000 1.112 292 S CA -1.083 57.144 58.200 0.045 0.000 0.837 292 S CB 1.196 64.425 63.200 0.048 0.000 1.082 292 S HN 0.139 nan 8.310 nan 0.000 0.456 293 P HA -0.211 nan 4.420 nan 0.000 0.217 293 P C 1.040 178.404 177.300 0.106 0.000 1.151 293 P CA 1.748 64.901 63.100 0.089 0.000 0.849 293 P CB -0.004 31.733 31.700 0.060 0.000 0.787 294 Q N -0.277 119.587 119.800 0.106 0.000 2.020 294 Q HA -0.088 4.249 4.340 -0.005 0.000 0.198 294 Q C 2.496 178.603 176.000 0.178 0.000 0.974 294 Q CA 2.400 58.271 55.803 0.114 0.000 0.829 294 Q CB -1.912 26.881 28.738 0.092 0.000 0.894 294 Q HN 0.405 nan 8.270 nan 0.000 0.433 295 T N -0.633 114.071 114.554 0.251 0.000 2.788 295 T HA -0.137 4.209 4.350 -0.005 0.000 0.268 295 T C 1.564 176.533 174.700 0.447 0.000 1.044 295 T CA 1.414 63.769 62.100 0.426 0.000 1.139 295 T CB -0.324 68.907 68.868 0.606 0.000 0.867 295 T HN 0.084 nan 8.240 nan 0.000 0.454 296 N N 1.569 120.510 118.700 0.402 0.000 2.120 296 N HA -0.058 4.679 4.740 -0.005 0.000 0.188 296 N C 1.811 177.418 175.510 0.162 0.000 1.024 296 N CA 1.394 54.649 53.050 0.342 0.000 0.852 296 N CB -0.383 38.285 38.487 0.303 0.000 1.003 296 N HN 0.593 nan 8.380 nan 0.000 0.424 297 K N 1.215 121.696 120.400 0.134 0.000 2.057 297 K HA -0.140 4.177 4.320 -0.005 0.000 0.207 297 K C 1.903 178.538 176.600 0.057 0.000 1.049 297 K CA 1.288 57.615 56.287 0.067 0.000 0.931 297 K CB -0.004 32.526 32.500 0.050 0.000 0.714 297 K HN 0.191 nan 8.250 nan 0.000 0.440 298 E N 0.616 120.881 120.200 0.109 0.000 2.077 298 E HA -0.194 4.153 4.350 -0.005 0.000 0.193 298 E C 2.108 178.719 176.600 0.018 0.000 0.989 298 E CA 0.786 57.268 56.400 0.136 0.000 0.800 298 E CB -0.041 29.822 29.700 0.271 0.000 0.746 298 E HN 0.346 nan 8.360 nan 0.000 0.452 299 L N 0.243 121.332 121.223 -0.223 0.000 2.012 299 L HA -0.142 4.195 4.340 -0.005 0.000 0.210 299 L C 2.432 179.080 176.870 -0.369 0.000 1.073 299 L CA 1.677 56.038 54.840 -0.799 0.000 0.748 299 L CB -0.764 40.698 42.059 -0.994 0.000 0.891 299 L HN 0.333 nan 8.230 nan 0.000 0.431 300 G N -0.321 108.413 108.800 -0.110 0.000 2.476 300 G HA2 -0.329 3.628 3.960 -0.005 0.000 0.218 300 G HA3 -0.329 3.628 3.960 -0.005 0.000 0.218 300 G C 1.319 176.213 174.900 -0.010 0.000 1.164 300 G CA 0.886 45.995 45.100 0.015 0.000 0.768 300 G HN 0.382 nan 8.290 nan 0.000 0.560 301 N N 0.102 118.789 118.700 -0.022 0.000 2.166 301 N HA -0.096 4.641 4.740 -0.005 0.000 0.186 301 N C 1.837 177.296 175.510 -0.086 0.000 1.019 301 N CA 0.975 54.014 53.050 -0.018 0.000 0.856 301 N CB -0.444 38.054 38.487 0.018 0.000 0.993 301 N HN 0.386 nan 8.380 nan 0.000 0.426 302 F N 0.889 120.659 119.950 -0.300 0.000 2.102 302 F HA -0.096 4.428 4.527 -0.004 0.000 0.298 302 F C 1.972 177.402 175.800 -0.616 0.000 1.105 302 F CA 1.287 59.016 58.000 -0.452 0.000 1.239 302 F CB -0.594 37.998 39.000 -0.681 0.000 0.991 302 F HN -0.096 nan 8.300 nan 0.000 0.474 303 F N 0.240 119.795 119.950 -0.659 0.000 2.186 303 F HA -0.081 4.442 4.527 -0.005 0.000 0.299 303 F C 2.624 178.043 175.800 -0.636 0.000 1.090 303 F CA 1.038 58.469 58.000 -0.949 0.000 1.307 303 F CB -0.400 38.235 39.000 -0.608 0.000 1.019 303 F HN -0.187 nan 8.300 nan 0.000 0.489 304 R N -0.505 119.899 120.500 -0.160 0.000 2.066 304 R HA -0.160 4.177 4.340 -0.005 0.000 0.232 304 R C 2.519 178.737 176.300 -0.138 0.000 1.131 304 R CA 1.486 57.546 56.100 -0.067 0.000 0.955 304 R CB -0.691 29.600 30.300 -0.014 0.000 0.851 304 R HN 0.124 nan 8.270 nan 0.000 0.432 305 S N 0.675 116.237 115.700 -0.229 0.000 2.399 305 S HA -0.119 4.347 4.470 -0.005 0.000 0.231 305 S C 1.805 176.217 174.600 -0.313 0.000 1.022 305 S CA 0.933 59.004 58.200 -0.216 0.000 0.983 305 S CB -0.077 63.002 63.200 -0.202 0.000 0.803 305 S HN 0.217 nan 8.310 nan 0.000 0.480 306 L N 0.022 120.886 121.223 -0.598 0.000 2.068 306 L HA 0.194 4.531 4.340 -0.005 0.000 0.204 306 L C 1.753 178.372 176.870 -0.419 0.000 1.076 306 L CA 1.631 56.045 54.840 -0.710 0.000 0.753 306 L CB -0.619 40.628 42.059 -1.352 0.000 0.910 306 L HN 0.443 nan 8.230 nan 0.000 0.439 307 W N -0.158 121.042 121.300 -0.166 0.000 3.013 307 W HA 0.557 5.213 4.660 -0.005 0.000 0.280 307 W C 1.233 177.825 176.519 0.121 0.000 1.249 307 W CA 0.708 57.997 57.345 -0.093 0.000 1.577 307 W CB -1.031 28.235 29.460 -0.324 0.000 1.057 307 W HN 0.325 nan 8.180 nan 0.000 0.613 308 G N 0.597 109.552 108.800 0.259 0.000 2.512 308 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.210 308 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.210 308 G C -1.909 173.120 174.900 0.214 0.000 1.295 308 G CA -0.301 44.950 45.100 0.251 0.000 0.934 308 G HN -0.162 nan 8.290 nan 0.000 0.554 309 P HA 0.018 nan 4.420 nan 0.000 0.219 309 P C 0.713 178.036 177.300 0.040 0.000 1.146 309 P CA 1.478 64.644 63.100 0.110 0.000 0.808 309 P CB -0.075 31.712 31.700 0.144 0.000 0.779 310 Y N -1.762 118.610 120.300 0.120 0.000 2.756 310 Y HA 0.460 5.007 4.550 -0.006 0.000 0.300 310 Y C 1.857 177.878 175.900 0.201 0.000 1.113 310 Y CA -0.658 57.519 58.100 0.128 0.000 1.291 310 Y CB -0.870 37.642 38.460 0.088 0.000 1.175 310 Y HN -0.108 nan 8.280 nan 0.000 0.534 311 A N 0.081 123.030 122.820 0.214 0.000 1.948 311 A HA -0.198 4.119 4.320 -0.005 0.000 0.220 311 A C 2.554 180.150 177.584 0.019 0.000 1.177 311 A CA 2.071 54.209 52.037 0.168 0.000 0.636 311 A CB -1.047 18.082 19.000 0.216 0.000 0.815 311 A HN 0.586 nan 8.150 nan 0.000 0.449 312 G N -1.850 106.975 108.800 0.042 0.000 2.422 312 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.218 312 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.218 312 G C 1.274 176.167 174.900 -0.011 0.000 1.146 312 G CA 0.998 46.090 45.100 -0.014 0.000 0.769 312 G HN 0.628 nan 8.290 nan 0.000 0.547 313 W N 0.905 122.112 121.300 -0.155 0.000 2.409 313 W HA 0.295 4.952 4.660 -0.005 0.000 0.299 313 W C 2.933 179.132 176.519 -0.532 0.000 1.203 313 W CA 0.752 58.039 57.345 -0.097 0.000 1.298 313 W CB -0.705 28.968 29.460 0.356 0.000 1.127 313 W HN 0.251 nan 8.180 nan 0.000 0.528 314 A N -0.047 122.136 122.820 -1.062 0.000 1.902 314 A HA -0.265 4.051 4.320 -0.005 0.000 0.217 314 A C 2.068 178.917 177.584 -1.226 0.000 1.181 314 A CA 1.877 52.694 52.037 -2.033 0.000 0.623 314 A CB -1.028 16.003 19.000 -3.281 0.000 0.818 314 A HN 0.330 nan 8.150 nan 0.000 0.443 315 Q N 0.176 119.417 119.800 -0.932 0.000 2.152 315 Q HA -0.207 4.129 4.340 -0.005 0.000 0.206 315 Q C 2.104 177.913 176.000 -0.320 0.000 0.985 315 Q CA 2.100 57.584 55.803 -0.531 0.000 0.863 315 Q CB -0.473 28.096 28.738 -0.281 0.000 0.904 315 Q HN 0.567 nan 8.270 nan 0.000 0.422 316 A N 0.150 122.795 122.820 -0.292 0.000 1.933 316 A HA -0.100 4.217 4.320 -0.005 0.000 0.218 316 A C 2.353 179.874 177.584 -0.105 0.000 1.175 316 A CA 1.491 53.421 52.037 -0.178 0.000 0.628 316 A CB -0.599 18.275 19.000 -0.210 0.000 0.814 316 A HN 0.265 nan 8.150 nan 0.000 0.444 317 V N 0.336 120.153 119.914 -0.162 0.000 2.261 317 V HA -0.270 3.846 4.120 -0.005 0.000 0.246 317 V C 2.569 178.506 176.094 -0.262 0.000 1.047 317 V CA 2.023 64.234 62.300 -0.148 0.000 1.015 317 V CB -0.872 30.845 31.823 -0.176 0.000 0.642 317 V HN 0.577 nan 8.190 nan 0.000 0.446 318 L N -1.188 119.865 121.223 -0.282 0.000 2.046 318 L HA -0.180 4.156 4.340 -0.005 0.000 0.208 318 L C 2.437 179.202 176.870 -0.175 0.000 1.077 318 L CA 1.918 56.614 54.840 -0.240 0.000 0.747 318 L CB -0.709 41.304 42.059 -0.077 0.000 0.896 318 L HN 0.360 nan 8.230 nan 0.000 0.432 319 F N 0.585 120.394 119.950 -0.235 0.000 2.095 319 F HA -0.291 4.233 4.527 -0.005 0.000 0.298 319 F C 2.920 178.561 175.800 -0.264 0.000 1.104 319 F CA 1.900 59.773 58.000 -0.212 0.000 1.232 319 F CB -0.251 38.641 39.000 -0.181 0.000 0.987 319 F HN -0.028 nan 8.300 nan 0.000 0.475 320 S N -0.021 115.652 115.700 -0.045 0.000 2.368 320 S HA -0.186 4.281 4.470 -0.005 0.000 0.225 320 S C 2.252 176.657 174.600 -0.326 0.000 1.030 320 S CA 1.269 59.393 58.200 -0.127 0.000 0.999 320 S CB -0.821 62.366 63.200 -0.022 0.000 0.844 320 S HN 0.520 nan 8.310 nan 0.000 0.459 321 A N 0.546 123.027 122.820 -0.564 0.000 1.969 321 A HA -0.069 4.247 4.320 -0.005 0.000 0.218 321 A C 1.853 179.100 177.584 -0.561 0.000 1.169 321 A CA 1.879 53.276 52.037 -1.067 0.000 0.635 321 A CB -0.927 17.089 19.000 -1.640 0.000 0.810 321 A HN 0.634 nan 8.150 nan 0.000 0.445 322 D N -0.577 119.572 120.400 -0.418 0.000 2.348 322 D HA -0.012 4.624 4.640 -0.005 0.000 0.216 322 D C 1.661 177.806 176.300 -0.258 0.000 0.970 322 D CA 0.508 54.354 54.000 -0.257 0.000 0.889 322 D CB -0.126 40.571 40.800 -0.171 0.000 0.912 322 D HN 0.460 nan 8.370 nan 0.000 0.524 323 L N -0.525 120.463 121.223 -0.392 0.000 2.131 323 L HA 0.058 4.395 4.340 -0.005 0.000 0.206 323 L C 1.173 177.996 176.870 -0.079 0.000 1.087 323 L CA 0.393 55.058 54.840 -0.291 0.000 0.767 323 L CB -0.094 41.779 42.059 -0.310 0.000 0.917 323 L HN -0.181 nan 8.230 nan 0.000 0.441 324 R N 0.770 121.241 120.500 -0.048 0.000 5.015 324 R HA 0.044 4.380 4.340 -0.005 0.000 0.181 324 R C -0.278 176.064 176.300 0.070 0.000 2.160 324 R CA 0.154 56.293 56.100 0.065 0.000 1.752 324 R CB -0.810 29.612 30.300 0.203 0.000 1.324 324 R HN 0.232 nan 8.270 nan 0.000 0.820 325 Q N 0.000 119.832 119.800 0.054 0.000 2.315 325 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 325 Q CA 0.000 55.844 55.803 0.068 0.000 1.022 325 Q CB 0.000 28.785 28.738 0.078 0.000 1.108 325 Q HN 0.000 nan 8.270 nan 0.000 0.481