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 1yqr_1_A DATA FIRST_RESID 9 DATA SEQUENCE SEFGHRTLAS TPALWASIPC PRSELRLDLV LPSGQSFRWR EQSPAHWSGV DATA SEQUENCE LADQVWTLTQ TEEQLHCTVY RXXXSQASRP TPDELEAVRK YFQLDVTLAQ DATA SEQUENCE LYHHWGSVDS HFQEVAQKFQ GVRLLRQDPI ECLFSFICSS CNNIARITGM DATA SEQUENCE VERLCQAFGP RLIQLDDVTY HGFPSLQALA GPEVEAHLRK LGLGYRARYV DATA SEQUENCE SASARAILEE QGGLAWLQQL RESSYEEAHK ALCILPGVGT QVADCICLMA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.539 174.600 -0.101 0.000 1.055 9 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 9 S CB 0.000 63.237 63.200 0.061 0.000 0.593 10 E N 2.018 122.039 120.200 -0.298 0.000 2.427 10 E HA 0.252 4.600 4.350 -0.004 0.000 0.196 10 E C -0.243 175.932 176.600 -0.709 0.000 1.028 10 E CA 0.891 56.942 56.400 -0.580 0.000 0.864 10 E CB -0.059 29.104 29.700 -0.896 0.000 0.813 10 E HN 0.498 nan 8.360 nan 0.000 0.514 11 F N -0.113 119.858 119.950 0.034 0.000 2.575 11 F HA 0.664 5.188 4.527 -0.004 0.000 0.330 11 F C 1.181 177.007 175.800 0.044 0.000 1.056 11 F CA -0.592 57.425 58.000 0.028 0.000 0.964 11 F CB 1.437 40.447 39.000 0.016 0.000 1.258 11 F HN 0.039 nan 8.300 nan 0.000 0.484 12 G N 0.197 109.136 108.800 0.232 0.000 2.796 12 G HA2 -0.174 3.783 3.960 -0.004 0.000 0.571 12 G HA3 -0.174 3.783 3.960 -0.004 0.000 0.571 12 G C -1.321 173.639 174.900 0.100 0.000 1.370 12 G CA -1.102 44.090 45.100 0.153 0.000 0.856 12 G HN 0.900 nan 8.290 nan 0.000 0.538 13 H N 0.773 119.909 119.070 0.109 0.000 2.848 13 H HA 0.447 5.000 4.556 -0.004 0.000 0.341 13 H C 1.496 176.964 175.328 0.234 0.000 1.060 13 H CA 0.626 56.765 56.048 0.152 0.000 1.444 13 H CB 0.451 30.298 29.762 0.141 0.000 1.446 13 H HN 0.614 nan 8.280 nan 0.000 0.583 14 R N 1.198 121.975 120.500 0.463 0.000 2.577 14 R HA 0.387 4.724 4.340 -0.004 0.000 0.269 14 R C 0.059 176.708 176.300 0.582 0.000 1.084 14 R CA -0.374 55.989 56.100 0.438 0.000 1.163 14 R CB 0.718 31.221 30.300 0.337 0.000 1.100 14 R HN 0.784 nan 8.270 nan 0.000 0.547 15 T N -1.780 113.077 114.554 0.506 0.000 2.906 15 T HA 0.210 4.557 4.350 -0.004 0.000 0.295 15 T C 0.516 175.362 174.700 0.243 0.000 1.075 15 T CA -0.969 61.276 62.100 0.242 0.000 1.005 15 T CB 1.313 70.055 68.868 -0.210 0.000 1.136 15 T HN 0.373 nan 8.240 nan 0.000 0.498 16 L N 1.561 122.611 121.223 -0.288 0.000 2.131 16 L HA 0.161 4.499 4.340 -0.004 0.000 0.210 16 L C 2.591 179.241 176.870 -0.367 0.000 1.092 16 L CA 2.478 56.720 54.840 -0.997 0.000 0.759 16 L CB -1.287 40.163 42.059 -1.016 0.000 0.903 16 L HN 0.950 nan 8.230 nan 0.000 0.435 17 A N -1.205 121.518 122.820 -0.162 0.000 1.897 17 A HA -0.133 4.185 4.320 -0.004 0.000 0.215 17 A C 2.444 180.022 177.584 -0.010 0.000 1.181 17 A CA 1.566 53.554 52.037 -0.083 0.000 0.620 17 A CB -0.917 18.046 19.000 -0.061 0.000 0.821 17 A HN 0.613 nan 8.150 nan 0.000 0.443 18 S N -0.511 115.212 115.700 0.039 0.000 2.406 18 S HA -0.039 4.428 4.470 -0.004 0.000 0.228 18 S C 1.011 175.674 174.600 0.106 0.000 1.020 18 S CA 1.426 59.668 58.200 0.070 0.000 0.965 18 S CB -0.672 62.576 63.200 0.080 0.000 0.798 18 S HN 0.846 nan 8.310 nan 0.000 0.488 19 T N -1.942 112.731 114.554 0.198 0.000 3.658 19 T HA 0.510 4.857 4.350 -0.004 0.000 0.245 19 T C -2.468 172.416 174.700 0.308 0.000 1.292 19 T CA -1.364 60.858 62.100 0.204 0.000 1.598 19 T CB 1.183 70.156 68.868 0.175 0.000 0.861 19 T HN -0.055 nan 8.240 nan 0.000 0.663 20 P HA -0.141 nan 4.420 nan 0.000 0.216 20 P C 1.754 179.171 177.300 0.195 0.000 1.157 20 P CA 1.603 64.797 63.100 0.157 0.000 0.880 20 P CB -0.060 31.669 31.700 0.049 0.000 0.791 21 A N -1.443 121.450 122.820 0.121 0.000 2.216 21 A HA -0.053 4.264 4.320 -0.004 0.000 0.214 21 A C 1.877 179.497 177.584 0.060 0.000 1.160 21 A CA 0.945 53.029 52.037 0.077 0.000 0.725 21 A CB -1.302 17.717 19.000 0.032 0.000 0.784 21 A HN 0.179 nan 8.150 nan 0.000 0.472 22 L N -2.517 118.752 121.223 0.076 0.000 2.607 22 L HA 0.139 4.477 4.340 -0.004 0.000 0.228 22 L C -0.013 176.752 176.870 -0.176 0.000 1.123 22 L CA -0.458 54.321 54.840 -0.103 0.000 0.890 22 L CB 0.004 41.925 42.059 -0.229 0.000 1.103 22 L HN 0.464 nan 8.230 nan 0.000 0.468 23 W N 0.400 121.697 121.300 -0.005 0.000 2.570 23 W HA 0.649 5.306 4.660 -0.005 0.000 0.337 23 W C -0.002 176.565 176.519 0.079 0.000 1.067 23 W CA -0.506 56.869 57.345 0.050 0.000 1.229 23 W CB 1.258 30.759 29.460 0.069 0.000 1.355 23 W HN -0.236 nan 8.180 nan 0.000 0.555 24 A N 1.797 124.823 122.820 0.344 0.000 2.401 24 A HA 0.824 5.141 4.320 -0.004 0.000 0.310 24 A C -0.444 177.307 177.584 0.278 0.000 1.075 24 A CA -0.661 51.524 52.037 0.247 0.000 0.746 24 A CB 1.172 20.269 19.000 0.163 0.000 1.277 24 A HN 0.584 nan 8.150 nan 0.000 0.425 25 S N 0.611 116.426 115.700 0.191 0.000 2.718 25 S HA 0.870 5.337 4.470 -0.004 0.000 0.300 25 S C -0.548 174.059 174.600 0.013 0.000 1.117 25 S CA -0.573 57.669 58.200 0.069 0.000 1.002 25 S CB 1.049 64.226 63.200 -0.038 0.000 1.092 25 S HN 0.598 nan 8.310 nan 0.000 0.542 26 I N 1.279 121.811 120.570 -0.063 0.000 2.478 26 I HA 0.373 4.540 4.170 -0.004 0.000 0.287 26 I C -2.783 173.274 176.117 -0.100 0.000 1.042 26 I CA -2.603 58.664 61.300 -0.054 0.000 1.067 26 I CB 2.528 40.503 38.000 -0.043 0.000 1.233 26 I HN 0.422 nan 8.210 nan 0.000 0.431 27 P HA -0.020 nan 4.420 nan 0.000 0.262 27 P C -0.848 176.394 177.300 -0.098 0.000 1.199 27 P CA 0.099 63.149 63.100 -0.083 0.000 0.763 27 P CB 0.200 31.867 31.700 -0.055 0.000 0.790 28 C N 7.027 126.254 119.300 -0.122 0.000 3.080 28 C HA 0.315 4.773 4.460 -0.004 0.000 0.388 28 C C -2.771 172.138 174.990 -0.135 0.000 1.079 28 C CA -1.802 57.137 59.018 -0.132 0.000 1.289 28 C CB 0.618 28.256 27.740 -0.169 0.000 1.702 28 C HN 0.456 nan 8.230 nan 0.000 0.516 29 P HA 0.198 nan 4.420 nan 0.000 0.272 29 P C 0.615 177.843 177.300 -0.120 0.000 1.223 29 P CA 0.167 63.203 63.100 -0.107 0.000 0.784 29 P CB 0.773 32.417 31.700 -0.094 0.000 0.923 30 R N 1.187 121.622 120.500 -0.109 0.000 2.152 30 R HA -0.088 4.250 4.340 -0.004 0.000 0.232 30 R C 2.191 178.419 176.300 -0.121 0.000 1.117 30 R CA 1.928 57.962 56.100 -0.111 0.000 0.981 30 R CB -0.758 29.489 30.300 -0.088 0.000 0.870 30 R HN 0.642 nan 8.270 nan 0.000 0.451 31 S N 0.498 116.124 115.700 -0.123 0.000 2.474 31 S HA -0.066 4.401 4.470 -0.004 0.000 0.235 31 S C 1.522 176.005 174.600 -0.194 0.000 0.997 31 S CA 0.797 58.904 58.200 -0.156 0.000 0.949 31 S CB 0.112 63.229 63.200 -0.138 0.000 0.766 31 S HN 0.200 nan 8.310 nan 0.000 0.517 32 E N 0.155 120.263 120.200 -0.154 0.000 2.415 32 E HA 0.385 4.732 4.350 -0.004 0.000 0.197 32 E C -0.275 176.254 176.600 -0.117 0.000 1.007 32 E CA 0.106 56.425 56.400 -0.136 0.000 0.890 32 E CB 0.669 30.303 29.700 -0.111 0.000 0.891 32 E HN 0.519 nan 8.360 nan 0.000 0.496 33 L N 0.259 121.398 121.223 -0.140 0.000 2.705 33 L HA 0.311 4.648 4.340 -0.004 0.000 0.260 33 L C -1.858 174.911 176.870 -0.167 0.000 0.921 33 L CA -0.231 54.515 54.840 -0.157 0.000 0.948 33 L CB 1.522 43.432 42.059 -0.247 0.000 1.427 33 L HN -0.328 nan 8.230 nan 0.000 0.432 34 R N 5.686 126.103 120.500 -0.138 0.000 2.352 34 R HA 0.430 4.767 4.340 -0.004 0.000 0.304 34 R C 0.785 176.970 176.300 -0.191 0.000 1.104 34 R CA -0.523 55.500 56.100 -0.129 0.000 0.991 34 R CB 1.217 31.478 30.300 -0.065 0.000 1.140 34 R HN 0.878 nan 8.270 nan 0.000 0.540 35 L N 1.324 122.382 121.223 -0.275 0.000 2.043 35 L HA -0.286 4.051 4.340 -0.004 0.000 0.212 35 L C 1.859 178.346 176.870 -0.638 0.000 1.075 35 L CA 1.858 56.403 54.840 -0.491 0.000 0.752 35 L CB -0.219 41.514 42.059 -0.543 0.000 0.891 35 L HN 0.553 nan 8.230 nan 0.000 0.432 36 D N -0.036 120.180 120.400 -0.307 0.000 2.350 36 D HA -0.163 4.475 4.640 -0.004 0.000 0.216 36 D C 1.781 178.033 176.300 -0.081 0.000 0.968 36 D CA 0.980 54.915 54.000 -0.109 0.000 0.894 36 D CB -0.079 40.866 40.800 0.241 0.000 0.909 36 D HN 0.416 nan 8.370 nan 0.000 0.520 37 L N -0.267 120.896 121.223 -0.100 0.000 2.664 37 L HA 0.146 4.483 4.340 -0.004 0.000 0.233 37 L C 1.892 178.727 176.870 -0.059 0.000 1.113 37 L CA -0.118 54.718 54.840 -0.006 0.000 0.896 37 L CB 0.785 42.893 42.059 0.082 0.000 1.163 37 L HN -0.114 nan 8.230 nan 0.000 0.497 38 V N -1.105 118.709 119.914 -0.168 0.000 2.721 38 V HA -0.024 4.094 4.120 -0.004 0.000 0.236 38 V C 2.053 178.006 176.094 -0.234 0.000 1.116 38 V CA 0.252 62.448 62.300 -0.173 0.000 1.148 38 V CB 0.051 31.780 31.823 -0.157 0.000 0.886 38 V HN 0.096 nan 8.190 nan 0.000 0.490 39 L N 1.265 122.251 121.223 -0.396 0.000 2.043 39 L HA -0.081 4.257 4.340 -0.004 0.000 0.212 39 L C -0.218 176.578 176.870 -0.123 0.000 1.075 39 L CA 2.405 57.015 54.840 -0.384 0.000 0.752 39 L CB -1.818 39.795 42.059 -0.743 0.000 0.891 39 L HN 0.402 nan 8.230 nan 0.000 0.432 40 P HA 0.138 nan 4.420 nan 0.000 0.272 40 P C 0.476 177.824 177.300 0.080 0.000 1.408 40 P CA 0.289 63.462 63.100 0.121 0.000 0.996 40 P CB 0.486 32.361 31.700 0.292 0.000 1.481 41 S N -0.097 115.607 115.700 0.006 0.000 2.634 41 S HA 0.383 4.851 4.470 -0.004 0.000 0.221 41 S C 1.507 176.169 174.600 0.103 0.000 0.952 41 S CA 0.463 58.692 58.200 0.048 0.000 0.930 41 S CB -0.436 62.781 63.200 0.028 0.000 0.780 41 S HN 0.393 nan 8.310 nan 0.000 0.498 42 G N 1.283 110.057 108.800 -0.042 0.000 2.134 42 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.209 42 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.209 42 G C 0.509 175.240 174.900 -0.281 0.000 0.993 42 G CA 0.238 45.253 45.100 -0.141 0.000 0.669 42 G HN 0.481 nan 8.290 nan 0.000 0.519 43 Q N -0.402 119.219 119.800 -0.299 0.000 2.141 43 Q HA 0.325 4.663 4.340 -0.004 0.000 0.194 43 Q C 1.473 177.314 176.000 -0.266 0.000 0.975 43 Q CA 1.053 56.763 55.803 -0.154 0.000 0.834 43 Q CB 0.254 28.877 28.738 -0.192 0.000 0.916 43 Q HN 0.494 nan 8.270 nan 0.000 0.484 44 S N -0.876 114.655 115.700 -0.281 0.000 2.509 44 S HA 0.362 4.829 4.470 -0.004 0.000 0.297 44 S C -0.500 173.949 174.600 -0.252 0.000 1.118 44 S CA -0.684 57.447 58.200 -0.116 0.000 1.074 44 S CB 0.522 63.886 63.200 0.274 0.000 1.038 44 S HN 0.220 nan 8.310 nan 0.000 0.498 45 F N 2.401 122.438 119.950 0.145 0.000 2.647 45 F HA 0.442 4.967 4.527 -0.004 0.000 0.300 45 F C 1.721 177.625 175.800 0.174 0.000 1.106 45 F CA -0.459 57.624 58.000 0.138 0.000 1.313 45 F CB 0.432 39.455 39.000 0.039 0.000 1.007 45 F HN 0.411 nan 8.300 nan 0.000 0.536 46 R N -0.636 120.050 120.500 0.310 0.000 2.586 46 R HA 0.131 4.469 4.340 -0.004 0.000 0.336 46 R C -1.296 174.978 176.300 -0.043 0.000 1.060 46 R CA -0.031 56.148 56.100 0.133 0.000 1.079 46 R CB -0.028 30.303 30.300 0.052 0.000 1.317 46 R HN 0.183 nan 8.270 nan 0.000 0.568 47 W N 1.296 122.773 121.300 0.295 0.000 2.587 47 W HA 0.437 5.094 4.660 -0.004 0.000 0.324 47 W C 0.218 177.013 176.519 0.459 0.000 1.040 47 W CA -0.646 56.931 57.345 0.387 0.000 1.222 47 W CB 1.281 30.969 29.460 0.380 0.000 1.381 47 W HN -0.303 nan 8.180 nan 0.000 0.483 48 R N 1.728 122.600 120.500 0.620 0.000 2.621 48 R HA 0.226 4.563 4.340 -0.004 0.000 0.292 48 R C -0.707 175.691 176.300 0.164 0.000 0.969 48 R CA -1.152 55.172 56.100 0.374 0.000 0.887 48 R CB 2.409 32.828 30.300 0.198 0.000 1.180 48 R HN 0.567 nan 8.270 nan 0.000 0.450 49 E N 3.013 123.039 120.200 -0.291 0.000 1.852 49 E HA -0.027 4.321 4.350 -0.004 0.000 0.276 49 E C 0.408 176.819 176.600 -0.315 0.000 1.163 49 E CA -0.161 55.798 56.400 -0.736 0.000 1.117 49 E CB 0.488 29.418 29.700 -1.284 0.000 1.124 49 E HN 0.347 nan 8.360 nan 0.000 0.458 50 Q N 0.666 120.360 119.800 -0.177 0.000 2.170 50 Q HA -0.041 4.297 4.340 -0.004 0.000 0.203 50 Q C 0.142 176.038 176.000 -0.174 0.000 0.976 50 Q CA 0.872 56.540 55.803 -0.225 0.000 0.858 50 Q CB 0.249 28.688 28.738 -0.499 0.000 0.907 50 Q HN 0.252 nan 8.270 nan 0.000 0.433 51 S N 0.865 116.494 115.700 -0.118 0.000 2.542 51 S HA 0.402 4.869 4.470 -0.004 0.000 0.293 51 S C -2.644 171.911 174.600 -0.075 0.000 1.089 51 S CA -1.323 56.814 58.200 -0.104 0.000 0.961 51 S CB 2.336 65.435 63.200 -0.169 0.000 1.062 51 S HN -0.016 nan 8.310 nan 0.000 0.483 52 P HA 0.045 nan 4.420 nan 0.000 0.260 52 P C 0.434 177.801 177.300 0.111 0.000 1.172 52 P CA 1.020 64.111 63.100 -0.015 0.000 0.760 52 P CB 0.153 31.854 31.700 0.001 0.000 0.773 53 A N 2.408 125.252 122.820 0.040 0.000 3.413 53 A HA -0.244 4.074 4.320 -0.004 0.000 0.268 53 A C -0.035 177.613 177.584 0.108 0.000 1.128 53 A CA 1.282 53.398 52.037 0.132 0.000 1.062 53 A CB -2.943 16.142 19.000 0.141 0.000 1.121 53 A HN 0.750 nan 8.150 nan 0.000 0.895 54 H N -1.767 117.242 119.070 -0.103 0.000 2.551 54 H HA 0.537 5.091 4.556 -0.004 0.000 0.321 54 H C -0.622 174.679 175.328 -0.046 0.000 1.028 54 H CA -0.209 55.893 56.048 0.089 0.000 1.215 54 H CB 0.443 30.311 29.762 0.177 0.000 1.414 54 H HN 0.460 nan 8.280 nan 0.000 0.480 55 W N 2.321 123.861 121.300 0.399 0.000 2.429 55 W HA 0.581 5.238 4.660 -0.004 0.000 0.314 55 W C -0.228 176.687 176.519 0.660 0.000 1.062 55 W CA -0.500 57.127 57.345 0.470 0.000 1.211 55 W CB 1.316 31.007 29.460 0.386 0.000 1.305 55 W HN 0.375 nan 8.180 nan 0.000 0.476 56 S N 1.673 117.831 115.700 0.764 0.000 2.501 56 S HA 0.935 5.403 4.470 -0.004 0.000 0.301 56 S C 0.035 174.847 174.600 0.352 0.000 1.096 56 S CA -0.646 57.921 58.200 0.612 0.000 1.063 56 S CB 1.778 65.290 63.200 0.519 0.000 1.042 56 S HN 0.728 nan 8.310 nan 0.000 0.494 57 G N 0.342 109.046 108.800 -0.161 0.000 2.441 57 G HA2 0.450 4.407 3.960 -0.004 0.000 0.294 57 G HA3 0.450 4.407 3.960 -0.004 0.000 0.294 57 G C -1.812 172.710 174.900 -0.630 0.000 1.393 57 G CA -0.573 44.088 45.100 -0.731 0.000 0.796 57 G HN 0.618 nan 8.290 nan 0.000 0.494 58 V N 0.634 120.265 119.914 -0.471 0.000 2.498 58 V HA 0.660 4.777 4.120 -0.004 0.000 0.279 58 V C 0.079 176.060 176.094 -0.189 0.000 1.048 58 V CA -0.384 61.814 62.300 -0.170 0.000 0.967 58 V CB 1.101 32.916 31.823 -0.014 0.000 0.988 58 V HN 0.687 nan 8.190 nan 0.000 0.473 59 L N 4.757 125.992 121.223 0.020 0.000 2.476 59 L HA 0.709 5.046 4.340 -0.004 0.000 0.269 59 L C 0.462 177.378 176.870 0.077 0.000 0.965 59 L CA -0.432 54.336 54.840 -0.120 0.000 0.845 59 L CB 1.545 43.391 42.059 -0.356 0.000 1.259 59 L HN 0.923 nan 8.230 nan 0.000 0.403 60 A N 3.499 126.330 122.820 0.018 0.000 2.687 60 A HA -0.206 4.111 4.320 -0.004 0.000 0.299 60 A C 0.656 178.329 177.584 0.148 0.000 1.497 60 A CA 1.124 53.223 52.037 0.103 0.000 0.751 60 A CB -1.722 17.358 19.000 0.135 0.000 1.048 60 A HN 1.053 nan 8.150 nan 0.000 0.464 61 D N -2.213 118.258 120.400 0.119 0.000 3.076 61 D HA -0.184 4.453 4.640 -0.004 0.000 0.218 61 D C 0.212 176.568 176.300 0.094 0.000 1.156 61 D CA 2.075 56.136 54.000 0.102 0.000 0.921 61 D CB -1.039 39.813 40.800 0.087 0.000 1.113 61 D HN 1.006 nan 8.370 nan 0.000 0.418 62 Q N -0.740 119.149 119.800 0.148 0.000 2.456 62 Q HA 0.590 4.928 4.340 -0.004 0.000 0.283 62 Q C -0.453 175.614 176.000 0.111 0.000 1.084 62 Q CA -0.901 54.945 55.803 0.072 0.000 0.801 62 Q CB 2.876 31.608 28.738 -0.010 0.000 1.434 62 Q HN -0.078 nan 8.270 nan 0.000 0.419 63 V N 1.087 120.961 119.914 -0.066 0.000 2.546 63 V HA 0.378 4.495 4.120 -0.004 0.000 0.284 63 V C -0.957 175.166 176.094 0.050 0.000 1.050 63 V CA -0.060 62.165 62.300 -0.125 0.000 0.981 63 V CB 0.250 31.779 31.823 -0.489 0.000 0.990 63 V HN 0.619 nan 8.190 nan 0.000 0.474 64 W N 1.219 122.551 121.300 0.054 0.000 3.062 64 W HA 0.672 5.329 4.660 -0.005 0.000 0.336 64 W C -0.366 176.375 176.519 0.371 0.000 1.224 64 W CA -0.539 56.937 57.345 0.219 0.000 1.159 64 W CB 1.903 31.512 29.460 0.249 0.000 1.454 64 W HN 0.335 nan 8.180 nan 0.000 0.569 65 T N 2.715 117.652 114.554 0.639 0.000 2.881 65 T HA 0.744 5.091 4.350 -0.004 0.000 0.290 65 T C -0.921 174.194 174.700 0.691 0.000 1.000 65 T CA -0.609 61.893 62.100 0.671 0.000 0.978 65 T CB 0.748 70.003 68.868 0.646 0.000 0.997 65 T HN 0.159 nan 8.240 nan 0.000 0.443 66 L N 1.862 123.517 121.223 0.719 0.000 2.370 66 L HA 0.902 5.239 4.340 -0.004 0.000 0.266 66 L C -0.004 177.128 176.870 0.436 0.000 1.002 66 L CA -0.785 54.396 54.840 0.568 0.000 0.818 66 L CB 2.499 44.760 42.059 0.336 0.000 1.325 66 L HN 0.585 nan 8.230 nan 0.000 0.418 67 T N 0.894 115.593 114.554 0.242 0.000 2.885 67 T HA 0.428 4.775 4.350 -0.004 0.000 0.322 67 T C -1.937 172.772 174.700 0.015 0.000 1.387 67 T CA -0.599 61.495 62.100 -0.010 0.000 1.041 67 T CB 1.789 70.311 68.868 -0.577 0.000 1.287 67 T HN 0.721 nan 8.240 nan 0.000 0.491 68 Q N 1.129 120.927 119.800 -0.005 0.000 2.433 68 Q HA 0.823 5.161 4.340 -0.004 0.000 0.279 68 Q C -0.551 175.462 176.000 0.022 0.000 1.105 68 Q CA -1.052 54.741 55.803 -0.016 0.000 0.815 68 Q CB 1.994 30.675 28.738 -0.095 0.000 1.403 68 Q HN 0.681 nan 8.270 nan 0.000 0.435 69 T N -2.450 112.114 114.554 0.016 0.000 2.804 69 T HA 0.254 4.602 4.350 -0.004 0.000 0.272 69 T C 0.784 175.467 174.700 -0.027 0.000 0.986 69 T CA -0.385 61.734 62.100 0.031 0.000 0.999 69 T CB 1.072 70.014 68.868 0.123 0.000 1.307 69 T HN 0.702 nan 8.240 nan 0.000 0.586 70 E N 0.369 120.555 120.200 -0.023 0.000 2.118 70 E HA -0.134 4.213 4.350 -0.004 0.000 0.195 70 E C 1.530 178.093 176.600 -0.061 0.000 0.992 70 E CA 1.529 57.905 56.400 -0.041 0.000 0.804 70 E CB -0.068 29.613 29.700 -0.031 0.000 0.741 70 E HN 0.620 nan 8.360 nan 0.000 0.458 71 E N -0.650 119.512 120.200 -0.063 0.000 2.562 71 E HA 0.134 4.481 4.350 -0.004 0.000 0.214 71 E C -0.197 176.331 176.600 -0.121 0.000 0.979 71 E CA 0.041 56.392 56.400 -0.080 0.000 1.002 71 E CB 0.774 30.439 29.700 -0.058 0.000 1.048 71 E HN 0.195 nan 8.360 nan 0.000 0.488 72 Q N 0.549 120.247 119.800 -0.170 0.000 2.394 72 Q HA 0.419 4.756 4.340 -0.004 0.000 0.273 72 Q C -0.796 174.958 176.000 -0.410 0.000 1.089 72 Q CA -0.970 54.644 55.803 -0.315 0.000 0.812 72 Q CB 2.735 31.192 28.738 -0.467 0.000 1.353 72 Q HN 0.004 nan 8.270 nan 0.000 0.438 73 L N 2.867 123.865 121.223 -0.374 0.000 2.276 73 L HA 0.344 4.682 4.340 -0.004 0.000 0.286 73 L C -0.953 175.766 176.870 -0.252 0.000 1.024 73 L CA -0.147 54.525 54.840 -0.281 0.000 0.826 73 L CB 0.444 42.359 42.059 -0.239 0.000 1.211 73 L HN 0.448 nan 8.230 nan 0.000 0.422 74 H N 4.319 123.424 119.070 0.057 0.000 2.527 74 H HA 0.430 4.984 4.556 -0.004 0.000 0.321 74 H C -0.686 174.933 175.328 0.485 0.000 1.087 74 H CA -0.387 55.787 56.048 0.211 0.000 1.337 74 H CB 1.194 30.975 29.762 0.032 0.000 1.440 74 H HN 0.653 nan 8.280 nan 0.000 0.490 75 C N 2.056 121.744 119.300 0.646 0.000 2.634 75 C HA 0.583 5.041 4.460 -0.004 0.000 0.313 75 C C 0.668 175.818 174.990 0.266 0.000 1.198 75 C CA -0.654 58.696 59.018 0.555 0.000 1.605 75 C CB 1.957 29.975 27.740 0.463 0.000 2.196 75 C HN 0.819 nan 8.230 nan 0.000 0.486 76 T N 1.238 115.725 114.554 -0.112 0.000 2.933 76 T HA 0.700 5.047 4.350 -0.004 0.000 0.305 76 T C -1.229 173.083 174.700 -0.648 0.000 1.092 76 T CA -0.198 61.483 62.100 -0.697 0.000 1.008 76 T CB 1.104 68.930 68.868 -1.736 0.000 1.102 76 T HN 0.597 nan 8.240 nan 0.000 0.469 77 V N 4.003 123.354 119.914 -0.938 0.000 2.815 77 V HA 0.626 4.744 4.120 -0.004 0.000 0.314 77 V C -1.484 174.040 176.094 -0.950 0.000 1.064 77 V CA -1.000 60.611 62.300 -1.149 0.000 0.952 77 V CB 1.657 32.634 31.823 -1.409 0.000 1.020 77 V HN 0.894 nan 8.190 nan 0.000 0.439 78 Y N 2.081 122.060 120.300 -0.534 0.000 2.555 78 Y HA 0.589 5.136 4.550 -0.004 0.000 0.326 78 Y C 0.689 176.399 175.900 -0.316 0.000 0.984 78 Y CA -0.743 57.140 58.100 -0.361 0.000 1.298 78 Y CB 0.845 39.117 38.460 -0.314 0.000 1.094 78 Y HN 0.515 nan 8.280 nan 0.000 0.500 84 Q N 0.109 119.877 119.800 -0.053 0.000 2.315 84 Q HA 0.635 4.973 4.340 -0.004 0.000 0.289 84 Q C 0.660 176.608 176.000 -0.087 0.000 1.044 84 Q CA 0.118 55.883 55.803 -0.063 0.000 0.920 84 Q CB -0.563 28.143 28.738 -0.053 0.000 1.214 84 Q HN 2.218 nan 8.270 nan 0.000 0.392 85 A N 2.546 125.305 122.820 -0.103 0.000 2.520 85 A HA 0.537 4.854 4.320 -0.004 0.000 0.245 85 A C 0.626 178.128 177.584 -0.136 0.000 1.072 85 A CA 0.601 52.554 52.037 -0.141 0.000 0.761 85 A CB -0.198 18.710 19.000 -0.153 0.000 1.004 85 A HN 2.108 nan 8.150 nan 0.000 0.499 86 S N 0.528 116.128 115.700 -0.167 0.000 2.596 86 S HA 0.850 5.317 4.470 -0.004 0.000 0.270 86 S C 0.074 174.569 174.600 -0.174 0.000 1.155 86 S CA -0.166 57.952 58.200 -0.137 0.000 0.827 86 S CB 1.005 64.145 63.200 -0.101 0.000 1.130 86 S HN 1.805 nan 8.310 nan 0.000 0.467 87 R N 0.279 120.708 120.500 -0.120 0.000 2.784 87 R HA 0.630 4.968 4.340 -0.004 0.000 0.266 87 R C -2.882 173.350 176.300 -0.113 0.000 1.044 87 R CA -0.906 55.130 56.100 -0.106 0.000 1.151 87 R CB -1.880 28.407 30.300 -0.021 0.000 1.037 87 R HN 0.711 nan 8.270 nan 0.000 0.478 88 P HA 0.151 nan 4.420 nan 0.000 0.271 88 P C -0.022 177.292 177.300 0.023 0.000 1.218 88 P CA 0.017 63.081 63.100 -0.060 0.000 0.780 88 P CB 1.059 32.806 31.700 0.078 0.000 0.901 89 T N 0.214 114.786 114.554 0.029 0.000 2.816 89 T HA 0.267 4.614 4.350 -0.004 0.000 0.282 89 T C -1.862 172.891 174.700 0.088 0.000 0.993 89 T CA -1.758 60.369 62.100 0.046 0.000 0.994 89 T CB 0.189 69.075 68.868 0.030 0.000 1.025 89 T HN 0.126 nan 8.240 nan 0.000 0.529 90 P HA -0.071 nan 4.420 nan 0.000 0.215 90 P C 1.061 178.413 177.300 0.087 0.000 1.153 90 P CA 0.990 64.134 63.100 0.073 0.000 0.853 90 P CB 0.034 31.764 31.700 0.051 0.000 0.788 91 D N -0.606 119.844 120.400 0.083 0.000 2.097 91 D HA -0.128 4.509 4.640 -0.004 0.000 0.197 91 D C 1.865 178.246 176.300 0.134 0.000 0.984 91 D CA 1.091 55.145 54.000 0.090 0.000 0.826 91 D CB -0.440 40.403 40.800 0.072 0.000 0.973 91 D HN 0.320 nan 8.370 nan 0.000 0.460 92 E N 0.070 120.379 120.200 0.181 0.000 2.153 92 E HA -0.137 4.210 4.350 -0.004 0.000 0.194 92 E C 1.967 178.793 176.600 0.376 0.000 0.988 92 E CA 0.219 56.817 56.400 0.329 0.000 0.811 92 E CB 0.055 29.960 29.700 0.343 0.000 0.746 92 E HN 0.087 nan 8.360 nan 0.000 0.466 93 L N 1.289 122.675 121.223 0.271 0.000 2.093 93 L HA -0.140 4.197 4.340 -0.004 0.000 0.208 93 L C 2.061 178.985 176.870 0.090 0.000 1.085 93 L CA 1.590 56.542 54.840 0.185 0.000 0.755 93 L CB -0.224 41.926 42.059 0.153 0.000 0.904 93 L HN -0.010 nan 8.230 nan 0.000 0.435 94 E N -0.663 119.593 120.200 0.093 0.000 2.204 94 E HA -0.092 4.256 4.350 -0.004 0.000 0.194 94 E C 2.222 178.859 176.600 0.062 0.000 0.989 94 E CA 1.008 57.450 56.400 0.069 0.000 0.824 94 E CB -0.195 29.544 29.700 0.066 0.000 0.756 94 E HN 0.485 nan 8.360 nan 0.000 0.477 95 A N 0.799 123.659 122.820 0.066 0.000 1.933 95 A HA -0.130 4.187 4.320 -0.004 0.000 0.218 95 A C 2.564 180.133 177.584 -0.024 0.000 1.175 95 A CA 1.309 53.370 52.037 0.041 0.000 0.628 95 A CB -0.515 18.533 19.000 0.080 0.000 0.814 95 A HN 0.140 nan 8.150 nan 0.000 0.444 96 V N 0.013 119.859 119.914 -0.114 0.000 2.307 96 V HA -0.244 3.873 4.120 -0.004 0.000 0.245 96 V C 2.594 178.787 176.094 0.164 0.000 1.045 96 V CA 2.127 64.376 62.300 -0.084 0.000 1.024 96 V CB -0.820 30.883 31.823 -0.200 0.000 0.651 96 V HN 0.517 nan 8.190 nan 0.000 0.449 97 R N 0.143 120.705 120.500 0.103 0.000 2.120 97 R HA -0.195 4.143 4.340 -0.004 0.000 0.234 97 R C 2.406 178.784 176.300 0.130 0.000 1.123 97 R CA 1.639 57.812 56.100 0.122 0.000 0.975 97 R CB -0.332 30.008 30.300 0.067 0.000 0.866 97 R HN 0.513 nan 8.270 nan 0.000 0.446 98 K N 0.166 120.627 120.400 0.103 0.000 2.025 98 K HA -0.209 4.108 4.320 -0.004 0.000 0.207 98 K C 2.009 178.657 176.600 0.080 0.000 1.049 98 K CA 1.303 57.642 56.287 0.087 0.000 0.933 98 K CB -0.278 32.268 32.500 0.077 0.000 0.714 98 K HN 0.055 nan 8.250 nan 0.000 0.438 99 Y N 0.381 120.632 120.300 -0.082 0.000 2.193 99 Y HA -0.207 4.340 4.550 -0.005 0.000 0.285 99 Y C 1.221 176.899 175.900 -0.370 0.000 1.166 99 Y CA 1.812 59.765 58.100 -0.246 0.000 1.181 99 Y CB -0.148 38.092 38.460 -0.366 0.000 0.976 99 Y HN 0.063 nan 8.280 nan 0.000 0.520 100 F N 0.420 120.327 119.950 -0.071 0.000 2.765 100 F HA 0.119 4.643 4.527 -0.005 0.000 0.302 100 F C 0.664 176.426 175.800 -0.063 0.000 1.111 100 F CA 0.228 58.134 58.000 -0.155 0.000 1.359 100 F CB -0.364 38.567 39.000 -0.114 0.000 1.097 100 F HN -0.038 nan 8.300 nan 0.000 0.577 101 Q N 0.530 120.397 119.800 0.111 0.000 2.435 101 Q HA -0.246 4.092 4.340 -0.004 0.000 0.312 101 Q C 1.042 177.145 176.000 0.172 0.000 1.333 101 Q CA 0.156 56.053 55.803 0.158 0.000 0.883 101 Q CB -1.958 26.937 28.738 0.262 0.000 1.170 101 Q HN 0.562 nan 8.270 nan 0.000 0.443 102 L N -0.403 120.898 121.223 0.131 0.000 2.450 102 L HA -0.159 4.178 4.340 -0.004 0.000 0.224 102 L C 1.531 178.427 176.870 0.043 0.000 1.149 102 L CA 0.850 55.738 54.840 0.080 0.000 0.816 102 L CB -0.191 41.897 42.059 0.047 0.000 0.932 102 L HN 0.277 nan 8.230 nan 0.000 0.449 103 D N -0.498 119.930 120.400 0.046 0.000 2.317 103 D HA -0.007 4.630 4.640 -0.004 0.000 0.211 103 D C 0.648 176.940 176.300 -0.013 0.000 0.966 103 D CA 0.471 54.478 54.000 0.011 0.000 0.876 103 D CB 0.262 41.069 40.800 0.012 0.000 0.927 103 D HN 0.022 nan 8.370 nan 0.000 0.519 104 V N 1.728 121.651 119.914 0.016 0.000 2.389 104 V HA 0.072 4.189 4.120 -0.004 0.000 0.264 104 V C 0.464 176.526 176.094 -0.053 0.000 1.049 104 V CA -0.097 62.171 62.300 -0.053 0.000 0.932 104 V CB 1.149 32.954 31.823 -0.031 0.000 1.011 104 V HN -0.051 nan 8.190 nan 0.000 0.475 105 T N 7.116 121.595 114.554 -0.124 0.000 2.738 105 T HA 0.105 4.452 4.350 -0.004 0.000 0.293 105 T C 1.005 175.624 174.700 -0.135 0.000 0.913 105 T CA -0.193 61.837 62.100 -0.117 0.000 1.103 105 T CB 0.817 69.604 68.868 -0.135 0.000 0.880 105 T HN 0.470 nan 8.240 nan 0.000 0.526 106 L N 4.367 125.546 121.223 -0.074 0.000 2.083 106 L HA 0.025 4.363 4.340 -0.004 0.000 0.209 106 L C 2.456 179.254 176.870 -0.121 0.000 1.083 106 L CA 1.688 56.499 54.840 -0.048 0.000 0.752 106 L CB -0.945 41.090 42.059 -0.041 0.000 0.899 106 L HN 0.754 nan 8.230 nan 0.000 0.433 107 A N -1.535 121.194 122.820 -0.151 0.000 1.972 107 A HA -0.205 4.112 4.320 -0.004 0.000 0.219 107 A C 2.137 179.678 177.584 -0.071 0.000 1.169 107 A CA 1.398 53.365 52.037 -0.115 0.000 0.635 107 A CB -0.376 18.556 19.000 -0.113 0.000 0.810 107 A HN 0.549 nan 8.150 nan 0.000 0.446 108 Q N -0.356 119.357 119.800 -0.144 0.000 2.083 108 Q HA -0.025 4.313 4.340 -0.004 0.000 0.198 108 Q C 2.189 178.023 176.000 -0.278 0.000 0.969 108 Q CA 1.108 56.806 55.803 -0.175 0.000 0.838 108 Q CB -0.367 28.233 28.738 -0.230 0.000 0.900 108 Q HN 0.731 nan 8.270 nan 0.000 0.436 109 L N -0.797 120.143 121.223 -0.473 0.000 2.027 109 L HA -0.186 4.152 4.340 -0.004 0.000 0.206 109 L C 2.357 178.592 176.870 -1.058 0.000 1.074 109 L CA 1.137 55.350 54.840 -1.045 0.000 0.745 109 L CB -0.691 40.574 42.059 -1.324 0.000 0.898 109 L HN 0.128 nan 8.230 nan 0.000 0.433 110 Y N -0.269 119.690 120.300 -0.569 0.000 2.165 110 Y HA -0.328 4.219 4.550 -0.004 0.000 0.286 110 Y C 2.854 178.744 175.900 -0.017 0.000 1.155 110 Y CA 1.942 60.012 58.100 -0.050 0.000 1.164 110 Y CB -0.711 37.849 38.460 0.167 0.000 0.978 110 Y HN 0.278 nan 8.280 nan 0.000 0.513 111 H N -1.421 117.661 119.070 0.020 0.000 2.293 111 H HA -0.191 4.363 4.556 -0.004 0.000 0.300 111 H C 2.337 177.651 175.328 -0.022 0.000 1.082 111 H CA 2.397 58.455 56.048 0.015 0.000 1.308 111 H CB -0.487 29.261 29.762 -0.023 0.000 1.375 111 H HN 0.384 nan 8.280 nan 0.000 0.495 112 H N -0.335 118.528 119.070 -0.346 0.000 2.267 112 H HA -0.184 4.370 4.556 -0.003 0.000 0.297 112 H C 1.832 177.017 175.328 -0.238 0.000 1.080 112 H CA 2.352 58.182 56.048 -0.364 0.000 1.278 112 H CB -0.711 28.823 29.762 -0.380 0.000 1.365 112 H HN 0.431 nan 8.280 nan 0.000 0.489 113 W N 0.759 121.759 121.300 -0.501 0.000 2.321 113 W HA -0.081 4.577 4.660 -0.003 0.000 0.306 113 W C 2.819 179.092 176.519 -0.410 0.000 1.217 113 W CA 1.313 58.231 57.345 -0.711 0.000 1.257 113 W CB -1.421 27.156 29.460 -1.472 0.000 1.145 113 W HN 0.470 nan 8.180 nan 0.000 0.509 114 G N -0.115 108.685 108.800 -0.000 0.000 2.442 114 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.219 114 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.219 114 G C 1.729 176.639 174.900 0.016 0.000 1.141 114 G CA 1.507 46.696 45.100 0.150 0.000 0.763 114 G HN 0.261 nan 8.290 nan 0.000 0.554 115 S N -0.056 115.552 115.700 -0.154 0.000 2.383 115 S HA -0.105 4.363 4.470 -0.004 0.000 0.227 115 S C 2.397 176.958 174.600 -0.065 0.000 1.026 115 S CA 1.401 59.517 58.200 -0.141 0.000 0.981 115 S CB -0.169 62.885 63.200 -0.245 0.000 0.818 115 S HN 0.549 nan 8.310 nan 0.000 0.472 116 V N -0.702 119.151 119.914 -0.102 0.000 3.649 116 V HA 0.323 4.441 4.120 -0.004 0.000 0.275 116 V C -0.121 176.013 176.094 0.066 0.000 1.281 116 V CA 0.309 62.585 62.300 -0.039 0.000 1.143 116 V CB -0.175 31.580 31.823 -0.112 0.000 0.892 116 V HN 0.237 nan 8.190 nan 0.000 0.441 117 D N -0.135 120.350 120.400 0.142 0.000 2.319 117 D HA 0.225 4.862 4.640 -0.004 0.000 0.237 117 D C 0.970 177.438 176.300 0.280 0.000 1.353 117 D CA 0.515 54.682 54.000 0.278 0.000 0.992 117 D CB 1.726 42.827 40.800 0.501 0.000 1.368 117 D HN 0.033 nan 8.370 nan 0.000 0.564 118 S N 2.663 118.482 115.700 0.198 0.000 2.387 118 S HA -0.273 4.195 4.470 -0.004 0.000 0.230 118 S C 1.671 176.365 174.600 0.156 0.000 1.035 118 S CA 1.555 59.845 58.200 0.150 0.000 1.014 118 S CB -0.414 62.850 63.200 0.108 0.000 0.836 118 S HN 0.686 nan 8.310 nan 0.000 0.466 119 H N -0.783 118.346 119.070 0.099 0.000 2.389 119 H HA -0.089 4.464 4.556 -0.004 0.000 0.299 119 H C 2.002 177.393 175.328 0.105 0.000 1.081 119 H CA 1.606 57.668 56.048 0.024 0.000 1.345 119 H CB -0.528 29.120 29.762 -0.190 0.000 1.393 119 H HN 0.599 nan 8.280 nan 0.000 0.520 120 F N 1.842 121.844 119.950 0.087 0.000 2.102 120 F HA -0.218 4.306 4.527 -0.004 0.000 0.298 120 F C 2.982 178.733 175.800 -0.082 0.000 1.105 120 F CA 2.006 60.006 58.000 -0.000 0.000 1.239 120 F CB -0.353 38.715 39.000 0.113 0.000 0.991 120 F HN 0.195 nan 8.300 nan 0.000 0.474 121 Q N 0.319 120.235 119.800 0.194 0.000 2.135 121 Q HA -0.255 4.083 4.340 -0.004 0.000 0.204 121 Q C 2.273 178.252 176.000 -0.036 0.000 0.981 121 Q CA 2.340 58.215 55.803 0.121 0.000 0.856 121 Q CB -0.321 28.501 28.738 0.139 0.000 0.902 121 Q HN 0.648 nan 8.270 nan 0.000 0.425 122 E N -0.309 119.828 120.200 -0.105 0.000 2.031 122 E HA -0.153 4.195 4.350 -0.004 0.000 0.193 122 E C 1.912 178.412 176.600 -0.166 0.000 0.994 122 E CA 1.659 57.987 56.400 -0.120 0.000 0.800 122 E CB -1.100 28.522 29.700 -0.131 0.000 0.752 122 E HN 0.309 nan 8.360 nan 0.000 0.447 123 V N 1.082 120.789 119.914 -0.344 0.000 2.343 123 V HA -0.110 4.007 4.120 -0.004 0.000 0.247 123 V C 2.955 178.947 176.094 -0.170 0.000 1.051 123 V CA 1.738 63.872 62.300 -0.277 0.000 1.036 123 V CB -0.859 30.675 31.823 -0.482 0.000 0.654 123 V HN 0.674 nan 8.190 nan 0.000 0.451 124 A N -0.281 122.311 122.820 -0.380 0.000 2.024 124 A HA -0.265 4.052 4.320 -0.004 0.000 0.220 124 A C 2.360 180.020 177.584 0.127 0.000 1.164 124 A CA 2.406 54.348 52.037 -0.158 0.000 0.643 124 A CB -0.718 18.171 19.000 -0.186 0.000 0.806 124 A HN 0.665 nan 8.150 nan 0.000 0.451 125 Q N -0.062 119.769 119.800 0.053 0.000 2.170 125 Q HA -0.126 4.212 4.340 -0.004 0.000 0.203 125 Q C 1.883 177.899 176.000 0.027 0.000 0.976 125 Q CA 1.943 57.779 55.803 0.056 0.000 0.858 125 Q CB -0.757 27.997 28.738 0.026 0.000 0.907 125 Q HN 0.810 nan 8.270 nan 0.000 0.433 126 K N -1.978 118.437 120.400 0.025 0.000 2.373 126 K HA 0.307 4.624 4.320 -0.004 0.000 0.202 126 K C -0.837 175.548 176.600 -0.359 0.000 1.025 126 K CA -0.239 55.969 56.287 -0.131 0.000 1.115 126 K CB 0.633 33.044 32.500 -0.148 0.000 0.858 126 K HN 0.408 nan 8.250 nan 0.000 0.525 127 F N 1.406 121.361 119.950 0.009 0.000 2.593 127 F HA 0.170 4.694 4.527 -0.005 0.000 0.336 127 F C 0.503 176.392 175.800 0.148 0.000 1.491 127 F CA -0.656 57.365 58.000 0.035 0.000 1.114 127 F CB 0.639 39.628 39.000 -0.017 0.000 1.468 127 F HN -0.141 nan 8.300 nan 0.000 0.579 128 Q N -0.155 119.742 119.800 0.162 0.000 2.368 128 Q HA 0.556 4.893 4.340 -0.004 0.000 0.237 128 Q C 1.260 177.261 176.000 0.001 0.000 0.987 128 Q CA -0.025 55.797 55.803 0.033 0.000 0.896 128 Q CB 0.717 29.399 28.738 -0.093 0.000 1.241 128 Q HN 1.244 nan 8.270 nan 0.000 0.485 129 G N -1.240 107.484 108.800 -0.127 0.000 2.157 129 G HA2 -0.147 3.810 3.960 -0.004 0.000 0.248 129 G HA3 -0.147 3.810 3.960 -0.004 0.000 0.248 129 G C 0.147 175.075 174.900 0.048 0.000 0.979 129 G CA 0.161 45.225 45.100 -0.060 0.000 0.650 129 G HN 1.477 nan 8.290 nan 0.000 0.529 130 V N 2.300 122.337 119.914 0.205 0.000 2.368 130 V HA 0.643 4.760 4.120 -0.004 0.000 0.266 130 V C 0.807 177.034 176.094 0.221 0.000 1.045 130 V CA 0.335 62.745 62.300 0.184 0.000 0.899 130 V CB 0.626 32.572 31.823 0.205 0.000 1.006 130 V HN 0.756 nan 8.190 nan 0.000 0.470 131 R N 4.945 125.480 120.500 0.059 0.000 2.922 131 R HA 0.741 5.079 4.340 -0.004 0.000 0.256 131 R C -1.564 174.501 176.300 -0.392 0.000 1.138 131 R CA -1.079 55.005 56.100 -0.025 0.000 0.995 131 R CB 1.270 31.630 30.300 0.100 0.000 1.226 131 R HN 0.317 nan 8.270 nan 0.000 0.481 132 L N 1.935 122.595 121.223 -0.939 0.000 2.309 132 L HA 0.374 4.711 4.340 -0.004 0.000 0.282 132 L C -0.407 176.067 176.870 -0.660 0.000 1.036 132 L CA -0.970 53.304 54.840 -0.942 0.000 0.806 132 L CB 1.302 42.470 42.059 -1.484 0.000 1.220 132 L HN 0.513 nan 8.230 nan 0.000 0.429 133 L N 3.575 124.435 121.223 -0.604 0.000 2.417 133 L HA 0.279 4.617 4.340 -0.004 0.000 0.268 133 L C 0.715 177.215 176.870 -0.616 0.000 1.158 133 L CA 0.260 54.615 54.840 -0.808 0.000 0.819 133 L CB 0.153 41.641 42.059 -0.951 0.000 1.112 133 L HN 0.465 nan 8.230 nan 0.000 0.458 134 R N 2.656 122.788 120.500 -0.613 0.000 2.280 134 R HA 0.290 4.628 4.340 -0.004 0.000 0.326 134 R C -0.646 175.533 176.300 -0.202 0.000 1.080 134 R CA -0.324 55.605 56.100 -0.285 0.000 1.002 134 R CB 0.300 30.516 30.300 -0.139 0.000 1.136 134 R HN 0.657 nan 8.270 nan 0.000 0.509 135 Q N 1.384 121.105 119.800 -0.132 0.000 2.180 135 Q HA 0.125 4.462 4.340 -0.004 0.000 0.241 135 Q C -0.791 175.224 176.000 0.026 0.000 0.970 135 Q CA -0.845 54.965 55.803 0.012 0.000 0.919 135 Q CB 1.281 30.029 28.738 0.016 0.000 1.222 135 Q HN 0.480 nan 8.270 nan 0.000 0.482 136 D N 0.281 120.710 120.400 0.048 0.000 2.350 136 D HA 0.069 4.707 4.640 -0.004 0.000 0.249 136 D C -1.888 174.398 176.300 -0.022 0.000 1.119 136 D CA -1.622 52.389 54.000 0.018 0.000 0.886 136 D CB 1.130 41.943 40.800 0.022 0.000 1.195 136 D HN 0.105 nan 8.370 nan 0.000 0.437 137 P HA -0.171 nan 4.420 nan 0.000 0.215 137 P C 1.396 178.680 177.300 -0.026 0.000 1.157 137 P CA 0.764 63.847 63.100 -0.029 0.000 0.874 137 P CB 0.141 31.824 31.700 -0.028 0.000 0.790 138 I N -0.123 120.454 120.570 0.012 0.000 2.142 138 I HA -0.227 3.940 4.170 -0.004 0.000 0.240 138 I C 2.437 178.497 176.117 -0.095 0.000 1.078 138 I CA 1.774 63.136 61.300 0.104 0.000 1.343 138 I CB -1.580 36.541 38.000 0.201 0.000 1.046 138 I HN 0.132 nan 8.210 nan 0.000 0.405 139 E N 0.210 120.082 120.200 -0.547 0.000 2.085 139 E HA -0.280 4.067 4.350 -0.004 0.000 0.194 139 E C 2.510 178.826 176.600 -0.474 0.000 0.994 139 E CA 1.868 57.446 56.400 -1.371 0.000 0.801 139 E CB -0.142 28.955 29.700 -1.005 0.000 0.743 139 E HN 0.502 nan 8.360 nan 0.000 0.453 140 C N 0.210 119.417 119.300 -0.154 0.000 2.429 140 C HA -0.084 4.373 4.460 -0.004 0.000 0.277 140 C C 2.657 177.739 174.990 0.154 0.000 1.262 140 C CA 0.905 59.979 59.018 0.094 0.000 1.733 140 C CB -1.183 26.615 27.740 0.097 0.000 2.010 140 C HN 0.663 nan 8.230 nan 0.000 0.483 141 L N 0.036 121.251 121.223 -0.012 0.000 2.017 141 L HA 0.015 4.353 4.340 -0.004 0.000 0.208 141 L C 2.004 178.763 176.870 -0.185 0.000 1.073 141 L CA 2.321 57.078 54.840 -0.138 0.000 0.745 141 L CB -1.030 40.828 42.059 -0.336 0.000 0.894 141 L HN 0.350 nan 8.230 nan 0.000 0.432 142 F N -0.952 119.062 119.950 0.108 0.000 2.367 142 F HA -0.035 4.489 4.527 -0.005 0.000 0.298 142 F C 2.498 178.387 175.800 0.148 0.000 1.094 142 F CA 1.048 59.156 58.000 0.179 0.000 1.409 142 F CB -0.559 38.644 39.000 0.338 0.000 1.064 142 F HN 0.012 nan 8.300 nan 0.000 0.528 143 S N -0.094 115.745 115.700 0.232 0.000 2.355 143 S HA -0.144 4.323 4.470 -0.004 0.000 0.222 143 S C 1.745 176.236 174.600 -0.181 0.000 1.031 143 S CA 1.229 59.445 58.200 0.026 0.000 0.993 143 S CB -0.550 62.665 63.200 0.026 0.000 0.859 143 S HN 0.273 nan 8.310 nan 0.000 0.453 144 F N 1.050 121.072 119.950 0.119 0.000 2.558 144 F HA 0.200 4.725 4.527 -0.005 0.000 0.298 144 F C 1.870 177.688 175.800 0.030 0.000 1.119 144 F CA 0.269 58.318 58.000 0.082 0.000 1.451 144 F CB -0.317 38.726 39.000 0.072 0.000 1.091 144 F HN 0.147 nan 8.300 nan 0.000 0.563 145 I N -1.138 119.518 120.570 0.143 0.000 2.394 145 I HA -0.314 3.854 4.170 -0.004 0.000 0.251 145 I C 1.895 178.075 176.117 0.106 0.000 1.136 145 I CA 0.858 62.219 61.300 0.102 0.000 1.425 145 I CB -0.330 37.728 38.000 0.097 0.000 1.079 145 I HN 0.205 nan 8.210 nan 0.000 0.425 146 C N 0.253 119.582 119.300 0.049 0.000 2.500 146 C HA -0.041 4.416 4.460 -0.004 0.000 0.273 146 C C 2.999 177.939 174.990 -0.083 0.000 1.428 146 C CA 0.934 59.930 59.018 -0.037 0.000 1.766 146 C CB -1.242 26.437 27.740 -0.101 0.000 1.817 146 C HN 0.620 nan 8.230 nan 0.000 0.543 147 S N 0.487 116.163 115.700 -0.041 0.000 2.515 147 S HA -0.062 4.405 4.470 -0.004 0.000 0.231 147 S C 0.975 175.642 174.600 0.112 0.000 0.987 147 S CA 0.711 58.923 58.200 0.020 0.000 0.936 147 S CB -0.476 62.853 63.200 0.216 0.000 0.766 147 S HN 0.539 nan 8.310 nan 0.000 0.528 148 S N 1.010 116.788 115.700 0.130 0.000 2.596 148 S HA 0.026 4.494 4.470 -0.004 0.000 0.298 148 S C 0.704 175.417 174.600 0.189 0.000 1.255 148 S CA 0.332 58.643 58.200 0.185 0.000 1.083 148 S CB -1.207 62.159 63.200 0.278 0.000 0.837 148 S HN 1.138 nan 8.310 nan 0.000 0.499 149 C N 5.042 124.451 119.300 0.181 0.000 3.563 149 C HA -0.177 4.280 4.460 -0.004 0.000 0.284 149 C C -0.182 174.882 174.990 0.123 0.000 1.356 149 C CA 0.879 59.993 59.018 0.160 0.000 2.166 149 C CB -2.908 24.956 27.740 0.207 0.000 1.399 149 C HN 0.932 nan 8.230 nan 0.000 0.583 150 N N 1.190 119.958 118.700 0.112 0.000 2.396 150 N HA 0.537 5.274 4.740 -0.004 0.000 0.275 150 N C -0.927 174.651 175.510 0.113 0.000 1.218 150 N CA -0.111 52.985 53.050 0.076 0.000 0.812 150 N CB 1.507 40.002 38.487 0.013 0.000 1.592 150 N HN 0.767 nan 8.380 nan 0.000 0.480 151 N N 0.909 119.668 118.700 0.099 0.000 2.487 151 N HA 0.360 5.098 4.740 -0.004 0.000 0.292 151 N C 1.282 176.880 175.510 0.147 0.000 1.108 151 N CA -0.597 52.539 53.050 0.144 0.000 0.956 151 N CB 1.220 39.779 38.487 0.121 0.000 1.176 151 N HN 0.549 nan 8.380 nan 0.000 0.484 152 I N 0.217 120.928 120.570 0.234 0.000 2.181 152 I HA -0.391 3.776 4.170 -0.004 0.000 0.247 152 I C 2.284 178.536 176.117 0.226 0.000 1.081 152 I CA 2.025 63.515 61.300 0.317 0.000 1.340 152 I CB -0.559 37.654 38.000 0.354 0.000 1.036 152 I HN 0.830 nan 8.210 nan 0.000 0.417 153 A N 0.287 123.205 122.820 0.163 0.000 1.873 153 A HA -0.202 4.116 4.320 -0.004 0.000 0.215 153 A C 2.476 180.101 177.584 0.069 0.000 1.186 153 A CA 1.399 53.511 52.037 0.125 0.000 0.616 153 A CB -0.561 18.501 19.000 0.104 0.000 0.823 153 A HN 0.279 nan 8.150 nan 0.000 0.442 154 R N -0.472 120.053 120.500 0.041 0.000 2.081 154 R HA -0.073 4.265 4.340 -0.004 0.000 0.235 154 R C 2.028 178.292 176.300 -0.059 0.000 1.131 154 R CA 1.531 57.629 56.100 -0.003 0.000 0.960 154 R CB -0.467 29.831 30.300 -0.004 0.000 0.856 154 R HN 0.636 nan 8.270 nan 0.000 0.436 155 I N -0.114 120.392 120.570 -0.107 0.000 2.163 155 I HA -0.288 3.879 4.170 -0.004 0.000 0.243 155 I C 2.174 178.123 176.117 -0.280 0.000 1.085 155 I CA 1.570 62.682 61.300 -0.313 0.000 1.347 155 I CB -0.569 37.057 38.000 -0.624 0.000 1.044 155 I HN 0.158 nan 8.210 nan 0.000 0.408 156 T N 0.597 115.102 114.554 -0.083 0.000 2.720 156 T HA -0.164 4.184 4.350 -0.004 0.000 0.268 156 T C 1.904 176.617 174.700 0.021 0.000 1.037 156 T CA 1.622 63.767 62.100 0.074 0.000 1.144 156 T CB -0.781 68.207 68.868 0.200 0.000 0.864 156 T HN 0.623 nan 8.240 nan 0.000 0.444 157 G N 1.163 109.961 108.800 -0.003 0.000 2.421 157 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.216 157 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.216 157 G C 1.573 176.445 174.900 -0.046 0.000 1.171 157 G CA 0.816 45.906 45.100 -0.017 0.000 0.775 157 G HN 0.419 nan 8.290 nan 0.000 0.543 158 M N 0.058 119.616 119.600 -0.071 0.000 2.080 158 M HA -0.085 4.392 4.480 -0.004 0.000 0.260 158 M C 2.671 178.924 176.300 -0.078 0.000 1.068 158 M CA 1.068 56.319 55.300 -0.082 0.000 1.109 158 M CB -0.471 32.066 32.600 -0.104 0.000 1.342 158 M HN 0.100 nan 8.290 nan 0.000 0.405 159 V N 0.427 120.297 119.914 -0.074 0.000 2.407 159 V HA -0.239 3.879 4.120 -0.004 0.000 0.248 159 V C 2.082 178.156 176.094 -0.034 0.000 1.055 159 V CA 1.848 64.133 62.300 -0.025 0.000 1.049 159 V CB -0.795 31.052 31.823 0.040 0.000 0.662 159 V HN 0.485 nan 8.190 nan 0.000 0.455 160 E N -0.139 120.042 120.200 -0.031 0.000 2.072 160 E HA -0.209 4.138 4.350 -0.004 0.000 0.191 160 E C 2.475 179.003 176.600 -0.119 0.000 0.985 160 E CA 1.043 57.409 56.400 -0.057 0.000 0.801 160 E CB -0.141 29.535 29.700 -0.041 0.000 0.750 160 E HN 0.444 nan 8.360 nan 0.000 0.452 161 R N 0.750 121.184 120.500 -0.110 0.000 2.081 161 R HA -0.101 4.236 4.340 -0.004 0.000 0.235 161 R C 2.478 178.677 176.300 -0.168 0.000 1.131 161 R CA 0.831 56.847 56.100 -0.138 0.000 0.960 161 R CB -0.330 29.910 30.300 -0.099 0.000 0.856 161 R HN 0.171 nan 8.270 nan 0.000 0.436 162 L N -0.289 120.854 121.223 -0.133 0.000 2.046 162 L HA -0.246 4.091 4.340 -0.004 0.000 0.208 162 L C 1.842 178.611 176.870 -0.169 0.000 1.077 162 L CA 1.577 56.348 54.840 -0.114 0.000 0.747 162 L CB -0.205 41.769 42.059 -0.141 0.000 0.896 162 L HN 0.298 nan 8.230 nan 0.000 0.432 163 C N -0.490 118.663 119.300 -0.245 0.000 2.457 163 C HA -0.123 4.334 4.460 -0.004 0.000 0.278 163 C C 2.721 177.510 174.990 -0.335 0.000 1.309 163 C CA 0.766 59.623 59.018 -0.270 0.000 1.735 163 C CB -0.727 26.905 27.740 -0.180 0.000 1.992 163 C HN 0.627 nan 8.230 nan 0.000 0.493 164 Q N 0.889 120.414 119.800 -0.457 0.000 2.084 164 Q HA -0.173 4.164 4.340 -0.004 0.000 0.202 164 Q C 2.270 177.836 176.000 -0.724 0.000 0.978 164 Q CA 2.036 57.316 55.803 -0.872 0.000 0.844 164 Q CB -0.198 28.226 28.738 -0.522 0.000 0.898 164 Q HN 0.675 nan 8.270 nan 0.000 0.426 165 A N -1.067 121.448 122.820 -0.508 0.000 2.016 165 A HA -0.010 4.307 4.320 -0.004 0.000 0.217 165 A C 1.011 178.058 177.584 -0.895 0.000 1.162 165 A CA 0.689 52.322 52.037 -0.673 0.000 0.662 165 A CB -0.047 18.432 19.000 -0.867 0.000 0.812 165 A HN 0.411 nan 8.150 nan 0.000 0.450 166 F N -1.339 118.458 119.950 -0.255 0.000 2.798 166 F HA 0.332 4.856 4.527 -0.004 0.000 0.328 166 F C 1.268 176.986 175.800 -0.137 0.000 1.098 166 F CA -0.212 57.678 58.000 -0.184 0.000 1.172 166 F CB 0.366 39.228 39.000 -0.231 0.000 1.072 166 F HN 0.184 nan 8.300 nan 0.000 0.555 167 G N 0.788 109.591 108.800 0.006 0.000 2.437 167 G HA2 0.526 4.484 3.960 -0.004 0.000 0.319 167 G HA3 0.526 4.484 3.960 -0.004 0.000 0.319 167 G C -2.797 172.208 174.900 0.176 0.000 1.158 167 G CA -1.623 43.514 45.100 0.062 0.000 0.899 167 G HN -0.240 nan 8.290 nan 0.000 0.502 168 P HA 0.135 nan 4.420 nan 0.000 0.268 168 P C -0.098 177.165 177.300 -0.062 0.000 1.204 168 P CA -0.206 62.922 63.100 0.046 0.000 0.768 168 P CB 0.592 32.314 31.700 0.036 0.000 0.842 169 R N 3.646 124.040 120.500 -0.177 0.000 2.347 169 R HA 0.281 4.618 4.340 -0.004 0.000 0.304 169 R C 0.036 176.185 176.300 -0.252 0.000 1.072 169 R CA -0.112 55.707 56.100 -0.468 0.000 0.980 169 R CB -0.067 30.046 30.300 -0.312 0.000 0.986 169 R HN 0.463 nan 8.270 nan 0.000 0.448 170 L N 4.034 125.111 121.223 -0.245 0.000 2.694 170 L HA 0.472 4.809 4.340 -0.004 0.000 0.198 170 L C 0.420 177.241 176.870 -0.082 0.000 1.903 170 L CA -1.158 53.620 54.840 -0.102 0.000 2.945 170 L CB -0.248 41.788 42.059 -0.037 0.000 2.882 170 L HN 0.567 nan 8.230 nan 0.000 0.702 171 I N -1.810 118.733 120.570 -0.045 0.000 3.062 171 I HA 0.396 4.563 4.170 -0.004 0.000 0.318 171 I C -0.318 175.806 176.117 0.012 0.000 1.026 171 I CA -0.340 60.935 61.300 -0.042 0.000 1.096 171 I CB 0.757 38.712 38.000 -0.074 0.000 1.348 171 I HN 0.403 nan 8.210 nan 0.000 0.543 172 Q N 2.289 122.081 119.800 -0.013 0.000 2.331 172 Q HA 0.636 4.973 4.340 -0.004 0.000 0.267 172 Q C -1.976 173.995 176.000 -0.048 0.000 1.006 172 Q CA -0.669 55.137 55.803 0.005 0.000 0.818 172 Q CB 1.605 30.336 28.738 -0.011 0.000 1.276 172 Q HN 0.798 nan 8.270 nan 0.000 0.450 173 L N 4.663 125.845 121.223 -0.069 0.000 2.349 173 L HA 0.395 4.732 4.340 -0.004 0.000 0.278 173 L C -0.001 176.846 176.870 -0.038 0.000 0.996 173 L CA -0.676 54.027 54.840 -0.229 0.000 0.825 173 L CB 1.505 43.064 42.059 -0.834 0.000 1.243 173 L HN 0.891 nan 8.230 nan 0.000 0.412 174 D N 1.945 122.365 120.400 0.033 0.000 3.845 174 D HA -0.276 4.361 4.640 -0.004 0.000 0.144 174 D C 0.332 176.659 176.300 0.046 0.000 0.889 174 D CA 2.202 56.254 54.000 0.086 0.000 1.096 174 D CB -0.230 40.682 40.800 0.187 0.000 0.515 174 D HN 0.945 nan 8.370 nan 0.000 0.525 175 D N 0.703 121.136 120.400 0.056 0.000 2.388 175 D HA 0.259 4.896 4.640 -0.004 0.000 0.221 175 D C 0.065 176.368 176.300 0.004 0.000 1.133 175 D CA -0.090 53.920 54.000 0.016 0.000 0.831 175 D CB 0.038 40.842 40.800 0.005 0.000 0.962 175 D HN 0.136 nan 8.370 nan 0.000 0.502 176 V N 0.646 120.575 119.914 0.024 0.000 2.370 176 V HA 0.372 4.489 4.120 -0.004 0.000 0.283 176 V C 0.215 176.240 176.094 -0.115 0.000 1.023 176 V CA -0.528 61.731 62.300 -0.069 0.000 0.857 176 V CB 1.576 33.364 31.823 -0.059 0.000 0.985 176 V HN 0.052 nan 8.190 nan 0.000 0.443 177 T N 5.248 119.722 114.554 -0.133 0.000 2.743 177 T HA 0.509 4.856 4.350 -0.004 0.000 0.292 177 T C -0.567 174.060 174.700 -0.122 0.000 0.972 177 T CA -0.097 61.965 62.100 -0.063 0.000 0.967 177 T CB 0.201 69.082 68.868 0.021 0.000 0.926 177 T HN 0.398 nan 8.240 nan 0.000 0.459 178 Y N 2.400 122.670 120.300 -0.049 0.000 2.309 178 Y HA 0.361 4.909 4.550 -0.004 0.000 0.327 178 Y C 0.847 176.673 175.900 -0.123 0.000 1.172 178 Y CA -0.164 57.918 58.100 -0.030 0.000 1.280 178 Y CB 0.606 39.019 38.460 -0.078 0.000 1.234 178 Y HN 0.643 nan 8.280 nan 0.000 0.512 179 H N 0.155 119.256 119.070 0.053 0.000 2.637 179 H HA 0.503 5.056 4.556 -0.004 0.000 0.363 179 H C 0.305 175.661 175.328 0.046 0.000 1.131 179 H CA -0.606 55.453 56.048 0.019 0.000 1.183 179 H CB 1.528 31.261 29.762 -0.049 0.000 1.637 179 H HN 0.853 nan 8.280 nan 0.000 0.531 180 G N 1.230 110.107 108.800 0.128 0.000 2.599 180 G HA2 0.206 4.164 3.960 -0.004 0.000 0.264 180 G HA3 0.206 4.164 3.960 -0.004 0.000 0.264 180 G C -0.618 174.371 174.900 0.148 0.000 1.200 180 G CA -0.427 44.756 45.100 0.138 0.000 0.896 180 G HN 0.488 nan 8.290 nan 0.000 0.536 181 F N 1.120 121.121 119.950 0.085 0.000 2.518 181 F HA 0.353 4.878 4.527 -0.004 0.000 0.359 181 F C -1.462 174.379 175.800 0.067 0.000 1.118 181 F CA -1.369 56.679 58.000 0.081 0.000 1.287 181 F CB 0.879 39.934 39.000 0.093 0.000 1.132 181 F HN 0.166 nan 8.300 nan 0.000 0.587 182 P HA 0.074 nan 4.420 nan 0.000 0.269 182 P C -1.041 176.306 177.300 0.078 0.000 1.215 182 P CA -0.190 62.829 63.100 -0.135 0.000 0.780 182 P CB 0.611 32.125 31.700 -0.311 0.000 0.898 183 S N 1.877 117.613 115.700 0.060 0.000 2.681 183 S HA 0.191 4.658 4.470 -0.004 0.000 0.270 183 S C 1.076 175.690 174.600 0.024 0.000 1.209 183 S CA -0.487 57.768 58.200 0.092 0.000 0.988 183 S CB 0.090 63.338 63.200 0.080 0.000 1.006 183 S HN 0.158 nan 8.310 nan 0.000 0.558 184 L N 0.909 122.174 121.223 0.069 0.000 2.017 184 L HA -0.022 4.316 4.340 -0.004 0.000 0.208 184 L C 2.747 179.619 176.870 0.003 0.000 1.073 184 L CA 1.834 56.707 54.840 0.055 0.000 0.745 184 L CB -1.834 40.306 42.059 0.135 0.000 0.894 184 L HN 0.754 nan 8.230 nan 0.000 0.432 185 Q N -0.814 119.000 119.800 0.025 0.000 2.061 185 Q HA -0.142 4.196 4.340 -0.004 0.000 0.204 185 Q C 2.335 178.330 176.000 -0.009 0.000 0.984 185 Q CA 2.023 57.836 55.803 0.016 0.000 0.846 185 Q CB -0.654 28.104 28.738 0.033 0.000 0.902 185 Q HN 0.537 nan 8.270 nan 0.000 0.421 186 A N 0.177 122.991 122.820 -0.011 0.000 1.902 186 A HA -0.130 4.188 4.320 -0.004 0.000 0.217 186 A C 2.027 179.511 177.584 -0.167 0.000 1.181 186 A CA 1.202 53.237 52.037 -0.003 0.000 0.623 186 A CB -0.704 18.336 19.000 0.067 0.000 0.818 186 A HN 0.356 nan 8.150 nan 0.000 0.443 187 L N -1.021 120.037 121.223 -0.275 0.000 2.275 187 L HA -0.123 4.215 4.340 -0.004 0.000 0.215 187 L C 2.779 179.474 176.870 -0.291 0.000 1.119 187 L CA 0.830 55.396 54.840 -0.457 0.000 0.790 187 L CB -0.364 41.331 42.059 -0.606 0.000 0.919 187 L HN 0.454 nan 8.230 nan 0.000 0.443 188 A N 0.066 122.797 122.820 -0.148 0.000 2.178 188 A HA 0.208 4.525 4.320 -0.004 0.000 0.211 188 A C 1.495 179.047 177.584 -0.054 0.000 1.157 188 A CA 0.491 52.487 52.037 -0.067 0.000 0.780 188 A CB -0.670 18.323 19.000 -0.013 0.000 0.828 188 A HN 0.334 nan 8.150 nan 0.000 0.476 189 G N 0.989 109.754 108.800 -0.059 0.000 2.771 189 G HA2 0.328 4.286 3.960 -0.004 0.000 0.242 189 G HA3 0.328 4.286 3.960 -0.004 0.000 0.242 189 G C -2.189 172.710 174.900 -0.001 0.000 1.233 189 G CA -0.448 44.648 45.100 -0.008 0.000 0.858 189 G HN 0.290 nan 8.290 nan 0.000 0.591 190 P HA 0.181 nan 4.420 nan 0.000 0.275 190 P C -0.151 177.179 177.300 0.051 0.000 1.228 190 P CA 0.019 63.136 63.100 0.028 0.000 0.786 190 P CB 0.971 32.688 31.700 0.028 0.000 0.927 191 E N -0.739 119.485 120.200 0.039 0.000 3.370 191 E HA -0.185 4.163 4.350 -0.004 0.000 0.291 191 E C 1.080 177.743 176.600 0.105 0.000 0.916 191 E CA 0.274 56.709 56.400 0.059 0.000 0.981 191 E CB -1.838 27.897 29.700 0.058 0.000 1.498 191 E HN 0.185 nan 8.360 nan 0.000 0.452 192 V N 0.557 120.501 119.914 0.050 0.000 2.287 192 V HA -0.319 3.798 4.120 -0.004 0.000 0.248 192 V C 2.474 178.560 176.094 -0.015 0.000 1.053 192 V CA 2.596 64.876 62.300 -0.032 0.000 1.027 192 V CB -0.420 31.216 31.823 -0.312 0.000 0.646 192 V HN 0.396 nan 8.190 nan 0.000 0.447 193 E N 0.391 120.573 120.200 -0.030 0.000 2.049 193 E HA -0.300 4.047 4.350 -0.004 0.000 0.198 193 E C 2.218 178.838 176.600 0.033 0.000 1.007 193 E CA 1.806 58.196 56.400 -0.017 0.000 0.809 193 E CB -0.331 29.357 29.700 -0.021 0.000 0.749 193 E HN 0.539 nan 8.360 nan 0.000 0.450 194 A N 0.782 123.633 122.820 0.052 0.000 1.940 194 A HA -0.254 4.064 4.320 -0.004 0.000 0.219 194 A C 2.144 179.805 177.584 0.129 0.000 1.176 194 A CA 1.948 54.023 52.037 0.063 0.000 0.631 194 A CB -0.950 18.075 19.000 0.042 0.000 0.814 194 A HN 0.502 nan 8.150 nan 0.000 0.446 195 H N 0.060 119.168 119.070 0.063 0.000 2.357 195 H HA 0.053 4.606 4.556 -0.004 0.000 0.301 195 H C 1.816 177.202 175.328 0.096 0.000 1.082 195 H CA 1.672 57.783 56.048 0.105 0.000 1.342 195 H CB -0.357 29.556 29.762 0.253 0.000 1.389 195 H HN 0.411 nan 8.280 nan 0.000 0.511 196 L N -0.160 121.162 121.223 0.165 0.000 2.093 196 L HA -0.131 4.206 4.340 -0.004 0.000 0.208 196 L C 2.839 179.729 176.870 0.034 0.000 1.085 196 L CA 1.076 55.940 54.840 0.040 0.000 0.755 196 L CB -0.285 41.752 42.059 -0.038 0.000 0.904 196 L HN 0.177 nan 8.230 nan 0.000 0.435 197 R N 0.254 120.779 120.500 0.042 0.000 2.081 197 R HA -0.169 4.169 4.340 -0.004 0.000 0.235 197 R C 2.238 178.558 176.300 0.033 0.000 1.131 197 R CA 1.279 57.391 56.100 0.020 0.000 0.960 197 R CB -0.162 30.149 30.300 0.017 0.000 0.856 197 R HN 0.250 nan 8.270 nan 0.000 0.436 198 K N 0.403 120.847 120.400 0.073 0.000 2.283 198 K HA -0.019 4.298 4.320 -0.004 0.000 0.202 198 K C 1.468 178.105 176.600 0.062 0.000 1.048 198 K CA 0.717 57.044 56.287 0.067 0.000 0.948 198 K CB 0.164 32.715 32.500 0.086 0.000 0.742 198 K HN 0.158 nan 8.250 nan 0.000 0.458 199 L N -0.453 120.808 121.223 0.064 0.000 2.591 199 L HA 0.127 4.465 4.340 -0.004 0.000 0.228 199 L C 0.847 177.709 176.870 -0.014 0.000 1.133 199 L CA 0.244 55.093 54.840 0.016 0.000 0.880 199 L CB 0.100 42.150 42.059 -0.015 0.000 1.033 199 L HN 0.390 nan 8.230 nan 0.000 0.450 200 G N 0.186 108.979 108.800 -0.012 0.000 2.137 200 G HA2 -0.280 3.677 3.960 -0.004 0.000 0.237 200 G HA3 -0.280 3.677 3.960 -0.004 0.000 0.237 200 G C 0.485 175.350 174.900 -0.058 0.000 1.002 200 G CA 0.018 45.100 45.100 -0.030 0.000 0.702 200 G HN 0.243 nan 8.290 nan 0.000 0.515 201 L N 0.526 121.709 121.223 -0.067 0.000 2.552 201 L HA 0.448 4.786 4.340 -0.004 0.000 0.227 201 L C 2.245 179.008 176.870 -0.177 0.000 1.146 201 L CA 2.087 56.861 54.840 -0.110 0.000 0.858 201 L CB -0.628 41.379 42.059 -0.088 0.000 0.969 201 L HN 1.335 nan 8.230 nan 0.000 0.451 202 G N 0.032 108.755 108.800 -0.128 0.000 2.564 202 G HA2 -0.454 3.503 3.960 -0.004 0.000 0.273 202 G HA3 -0.454 3.503 3.960 -0.004 0.000 0.273 202 G C 0.681 175.496 174.900 -0.142 0.000 1.242 202 G CA 0.620 45.636 45.100 -0.139 0.000 0.951 202 G HN 0.396 nan 8.290 nan 0.000 0.564 203 Y N 0.314 120.607 120.300 -0.011 0.000 2.384 203 Y HA 0.062 4.610 4.550 -0.004 0.000 0.289 203 Y C 2.804 178.659 175.900 -0.075 0.000 1.152 203 Y CA 1.732 59.794 58.100 -0.063 0.000 1.258 203 Y CB -0.663 37.774 38.460 -0.039 0.000 0.979 203 Y HN 0.463 nan 8.280 nan 0.000 0.549 204 R N 0.928 121.219 120.500 -0.349 0.000 2.159 204 R HA -0.129 4.208 4.340 -0.004 0.000 0.237 204 R C 2.585 178.897 176.300 0.020 0.000 1.131 204 R CA 1.143 57.213 56.100 -0.050 0.000 0.982 204 R CB -0.542 29.649 30.300 -0.181 0.000 0.868 204 R HN 0.562 nan 8.270 nan 0.000 0.453 205 A N 1.019 123.807 122.820 -0.053 0.000 1.908 205 A HA -0.255 4.063 4.320 -0.004 0.000 0.218 205 A C 2.097 179.664 177.584 -0.029 0.000 1.181 205 A CA 1.744 53.760 52.037 -0.035 0.000 0.627 205 A CB -0.443 18.533 19.000 -0.040 0.000 0.818 205 A HN 0.210 nan 8.150 nan 0.000 0.445 206 R N -1.502 118.945 120.500 -0.088 0.000 2.083 206 R HA -0.173 4.164 4.340 -0.004 0.000 0.237 206 R C 1.856 178.107 176.300 -0.080 0.000 1.137 206 R CA 2.032 58.044 56.100 -0.147 0.000 0.951 206 R CB -0.673 29.442 30.300 -0.308 0.000 0.851 206 R HN 0.557 nan 8.270 nan 0.000 0.434 207 Y N -0.436 119.929 120.300 0.108 0.000 2.242 207 Y HA -0.114 4.433 4.550 -0.004 0.000 0.291 207 Y C 2.257 178.250 175.900 0.155 0.000 1.137 207 Y CA 0.916 59.087 58.100 0.118 0.000 1.181 207 Y CB -0.621 37.917 38.460 0.131 0.000 0.989 207 Y HN -0.106 nan 8.280 nan 0.000 0.527 208 V N -0.965 119.132 119.914 0.305 0.000 2.255 208 V HA -0.315 3.802 4.120 -0.004 0.000 0.247 208 V C 2.564 178.811 176.094 0.256 0.000 1.051 208 V CA 2.166 64.680 62.300 0.357 0.000 1.018 208 V CB -1.109 30.810 31.823 0.160 0.000 0.641 208 V HN 0.449 nan 8.190 nan 0.000 0.445 209 S N -0.209 115.541 115.700 0.083 0.000 2.353 209 S HA -0.222 4.246 4.470 -0.004 0.000 0.222 209 S C 2.154 176.809 174.600 0.092 0.000 1.035 209 S CA 1.858 60.072 58.200 0.023 0.000 1.025 209 S CB -0.468 62.718 63.200 -0.023 0.000 0.902 209 S HN 0.617 nan 8.310 nan 0.000 0.440 210 A N 0.612 123.502 122.820 0.118 0.000 1.883 210 A HA -0.064 4.253 4.320 -0.004 0.000 0.217 210 A C 2.465 180.141 177.584 0.154 0.000 1.186 210 A CA 2.290 54.403 52.037 0.125 0.000 0.624 210 A CB -1.257 17.833 19.000 0.151 0.000 0.822 210 A HN 0.583 nan 8.150 nan 0.000 0.444 211 S N -0.663 115.170 115.700 0.223 0.000 2.423 211 S HA 0.081 4.549 4.470 -0.004 0.000 0.231 211 S C 2.201 176.968 174.600 0.278 0.000 1.014 211 S CA 0.933 59.251 58.200 0.197 0.000 0.965 211 S CB -0.319 62.949 63.200 0.113 0.000 0.785 211 S HN 0.777 nan 8.310 nan 0.000 0.495 212 A N 1.928 124.974 122.820 0.376 0.000 1.873 212 A HA -0.049 4.268 4.320 -0.004 0.000 0.215 212 A C 2.139 179.814 177.584 0.152 0.000 1.186 212 A CA 1.060 53.289 52.037 0.319 0.000 0.616 212 A CB -0.376 18.689 19.000 0.108 0.000 0.823 212 A HN 0.392 nan 8.150 nan 0.000 0.442 213 R N -0.503 120.055 120.500 0.096 0.000 2.075 213 R HA -0.028 4.309 4.340 -0.004 0.000 0.232 213 R C 2.510 178.827 176.300 0.028 0.000 1.126 213 R CA 1.118 57.247 56.100 0.048 0.000 0.963 213 R CB -0.477 29.842 30.300 0.031 0.000 0.858 213 R HN 0.498 nan 8.270 nan 0.000 0.435 214 A N 1.436 124.274 122.820 0.031 0.000 1.883 214 A HA -0.181 4.136 4.320 -0.004 0.000 0.217 214 A C 2.156 179.688 177.584 -0.088 0.000 1.186 214 A CA 1.388 53.407 52.037 -0.029 0.000 0.624 214 A CB -0.566 18.423 19.000 -0.019 0.000 0.822 214 A HN 0.193 nan 8.150 nan 0.000 0.444 215 I N -0.768 119.788 120.570 -0.023 0.000 2.179 215 I HA -0.234 3.933 4.170 -0.004 0.000 0.242 215 I C 2.411 178.518 176.117 -0.018 0.000 1.088 215 I CA 1.206 62.486 61.300 -0.032 0.000 1.357 215 I CB -0.307 37.796 38.000 0.171 0.000 1.051 215 I HN 0.293 nan 8.210 nan 0.000 0.409 216 L N 0.024 121.266 121.223 0.032 0.000 2.179 216 L HA -0.123 4.214 4.340 -0.004 0.000 0.208 216 L C 2.020 178.886 176.870 -0.006 0.000 1.096 216 L CA 1.287 56.144 54.840 0.030 0.000 0.779 216 L CB -0.214 41.873 42.059 0.047 0.000 0.922 216 L HN 0.252 nan 8.230 nan 0.000 0.443 217 E N -1.065 119.121 120.200 -0.024 0.000 2.460 217 E HA -0.011 4.336 4.350 -0.004 0.000 0.200 217 E C 1.076 177.638 176.600 -0.063 0.000 1.011 217 E CA 0.183 56.563 56.400 -0.033 0.000 0.912 217 E CB 0.579 30.268 29.700 -0.017 0.000 0.953 217 E HN 0.503 nan 8.360 nan 0.000 0.494 218 E N -0.175 119.958 120.200 -0.111 0.000 2.475 218 E HA 0.051 4.399 4.350 -0.004 0.000 0.205 218 E C 1.541 177.986 176.600 -0.258 0.000 0.822 218 E CA 0.008 56.317 56.400 -0.152 0.000 1.240 218 E CB 0.424 30.038 29.700 -0.145 0.000 1.222 218 E HN -0.064 nan 8.360 nan 0.000 0.581 219 Q N 0.061 119.615 119.800 -0.410 0.000 2.425 219 Q HA 0.114 4.451 4.340 -0.004 0.000 0.204 219 Q C 0.907 176.588 176.000 -0.531 0.000 0.933 219 Q CA 0.974 56.312 55.803 -0.775 0.000 0.939 219 Q CB 1.275 29.038 28.738 -1.626 0.000 1.044 219 Q HN 0.437 nan 8.270 nan 0.000 0.513 220 G N -0.222 108.452 108.800 -0.210 0.000 2.135 220 G HA2 -0.017 3.941 3.960 -0.004 0.000 0.183 220 G HA3 -0.017 3.941 3.960 -0.004 0.000 0.183 220 G C 0.544 175.488 174.900 0.073 0.000 1.004 220 G CA 0.111 45.190 45.100 -0.034 0.000 0.677 220 G HN 0.684 nan 8.290 nan 0.000 0.512 221 G N -1.101 107.736 108.800 0.060 0.000 2.697 221 G HA2 0.001 3.959 3.960 -0.004 0.000 0.240 221 G HA3 0.001 3.959 3.960 -0.004 0.000 0.240 221 G C 0.936 175.969 174.900 0.221 0.000 1.346 221 G CA 0.264 45.440 45.100 0.126 0.000 0.887 221 G HN 1.544 nan 8.290 nan 0.000 0.569 222 L N 0.463 121.795 121.223 0.182 0.000 2.043 222 L HA 0.050 4.387 4.340 -0.004 0.000 0.212 222 L C 3.345 180.318 176.870 0.172 0.000 1.075 222 L CA 3.527 58.475 54.840 0.181 0.000 0.752 222 L CB -1.162 40.978 42.059 0.136 0.000 0.891 222 L HN 1.567 nan 8.230 nan 0.000 0.432 223 A N -1.444 121.469 122.820 0.155 0.000 1.986 223 A HA -0.313 4.005 4.320 -0.004 0.000 0.220 223 A C 2.123 179.802 177.584 0.159 0.000 1.171 223 A CA 1.869 53.984 52.037 0.129 0.000 0.640 223 A CB -1.485 17.584 19.000 0.115 0.000 0.811 223 A HN 0.775 nan 8.150 nan 0.000 0.451 224 W N 0.236 121.553 121.300 0.029 0.000 2.355 224 W HA -0.145 4.513 4.660 -0.003 0.000 0.309 224 W C 1.843 178.373 176.519 0.019 0.000 1.206 224 W CA 1.760 59.118 57.345 0.022 0.000 1.284 224 W CB -0.382 29.091 29.460 0.022 0.000 1.145 224 W HN 0.266 nan 8.180 nan 0.000 0.502 225 L N 0.429 121.657 121.223 0.007 0.000 2.027 225 L HA -0.247 4.090 4.340 -0.004 0.000 0.206 225 L C 2.577 179.327 176.870 -0.200 0.000 1.074 225 L CA 1.898 56.590 54.840 -0.247 0.000 0.745 225 L CB -0.642 41.431 42.059 0.022 0.000 0.898 225 L HN 0.104 nan 8.230 nan 0.000 0.433 226 Q N -0.482 119.279 119.800 -0.064 0.000 2.084 226 Q HA -0.280 4.058 4.340 -0.004 0.000 0.202 226 Q C 1.925 177.884 176.000 -0.069 0.000 0.978 226 Q CA 1.883 57.659 55.803 -0.045 0.000 0.844 226 Q CB -0.052 28.692 28.738 0.010 0.000 0.898 226 Q HN 0.647 nan 8.270 nan 0.000 0.426 227 Q N -0.077 119.677 119.800 -0.077 0.000 2.500 227 Q HA -0.099 4.238 4.340 -0.004 0.000 0.213 227 Q C 1.312 177.241 176.000 -0.118 0.000 0.974 227 Q CA 0.833 56.594 55.803 -0.070 0.000 0.918 227 Q CB -0.133 28.584 28.738 -0.035 0.000 0.980 227 Q HN 0.172 nan 8.270 nan 0.000 0.505 228 L N 0.518 121.624 121.223 -0.196 0.000 2.376 228 L HA 0.035 4.372 4.340 -0.004 0.000 0.219 228 L C 2.017 178.816 176.870 -0.119 0.000 1.133 228 L CA 1.329 56.043 54.840 -0.211 0.000 0.816 228 L CB -0.440 41.422 42.059 -0.328 0.000 0.933 228 L HN 0.237 nan 8.230 nan 0.000 0.449 229 R N -0.578 119.869 120.500 -0.090 0.000 2.096 229 R HA -0.174 4.164 4.340 -0.004 0.000 0.235 229 R C 1.773 178.050 176.300 -0.038 0.000 1.127 229 R CA 1.276 57.343 56.100 -0.055 0.000 0.968 229 R CB -0.109 30.168 30.300 -0.038 0.000 0.861 229 R HN 0.285 nan 8.270 nan 0.000 0.440 230 E N 0.137 120.315 120.200 -0.038 0.000 2.371 230 E HA 0.058 4.405 4.350 -0.004 0.000 0.194 230 E C 0.200 176.787 176.600 -0.022 0.000 1.012 230 E CA 0.293 56.679 56.400 -0.024 0.000 0.860 230 E CB 0.315 30.005 29.700 -0.017 0.000 0.811 230 E HN 0.079 nan 8.360 nan 0.000 0.502 231 S N 0.383 116.062 115.700 -0.035 0.000 2.614 231 S HA 0.244 4.711 4.470 -0.004 0.000 0.265 231 S C 0.290 174.887 174.600 -0.005 0.000 1.303 231 S CA -0.511 57.672 58.200 -0.027 0.000 1.000 231 S CB 0.974 64.142 63.200 -0.053 0.000 0.935 231 S HN 0.291 nan 8.310 nan 0.000 0.551 232 S N 0.974 116.678 115.700 0.006 0.000 2.592 232 S HA 0.160 4.627 4.470 -0.004 0.000 0.271 232 S C 0.860 175.506 174.600 0.076 0.000 1.326 232 S CA -0.480 57.742 58.200 0.036 0.000 1.024 232 S CB 0.031 63.244 63.200 0.022 0.000 0.921 232 S HN 0.715 nan 8.310 nan 0.000 0.527 233 Y N 2.217 122.500 120.300 -0.029 0.000 2.102 233 Y HA -0.194 4.353 4.550 -0.004 0.000 0.280 233 Y C 1.854 177.758 175.900 0.007 0.000 1.178 233 Y CA 2.511 60.599 58.100 -0.019 0.000 1.146 233 Y CB -1.019 37.424 38.460 -0.030 0.000 0.968 233 Y HN 0.825 nan 8.280 nan 0.000 0.504 234 E N 0.441 120.505 120.200 -0.226 0.000 2.058 234 E HA -0.183 4.164 4.350 -0.004 0.000 0.194 234 E C 2.167 178.681 176.600 -0.143 0.000 0.997 234 E CA 1.749 57.965 56.400 -0.307 0.000 0.801 234 E CB -0.296 29.298 29.700 -0.176 0.000 0.746 234 E HN 0.538 nan 8.360 nan 0.000 0.450 235 E N 0.400 120.560 120.200 -0.066 0.000 2.017 235 E HA -0.171 4.177 4.350 -0.004 0.000 0.193 235 E C 2.164 178.745 176.600 -0.032 0.000 0.997 235 E CA 1.155 57.535 56.400 -0.033 0.000 0.804 235 E CB -0.544 29.143 29.700 -0.022 0.000 0.757 235 E HN 0.255 nan 8.360 nan 0.000 0.448 236 A N 2.147 124.948 122.820 -0.032 0.000 1.884 236 A HA -0.287 4.030 4.320 -0.004 0.000 0.219 236 A C 2.190 179.753 177.584 -0.035 0.000 1.197 236 A CA 2.184 54.189 52.037 -0.052 0.000 0.637 236 A CB -1.159 17.841 19.000 0.000 0.000 0.827 236 A HN 0.384 nan 8.150 nan 0.000 0.450 237 H N -0.146 118.873 119.070 -0.086 0.000 2.387 237 H HA -0.149 4.405 4.556 -0.005 0.000 0.299 237 H C 2.089 177.371 175.328 -0.077 0.000 1.099 237 H CA 2.243 58.236 56.048 -0.091 0.000 1.315 237 H CB -0.025 29.606 29.762 -0.219 0.000 1.380 237 H HN 0.442 nan 8.280 nan 0.000 0.513 238 K N 0.801 121.244 120.400 0.071 0.000 2.025 238 K HA -0.012 4.305 4.320 -0.004 0.000 0.207 238 K C 2.368 178.992 176.600 0.040 0.000 1.049 238 K CA 1.516 57.841 56.287 0.063 0.000 0.933 238 K CB -0.705 31.820 32.500 0.042 0.000 0.714 238 K HN 0.239 nan 8.250 nan 0.000 0.438 239 A N 1.021 123.869 122.820 0.045 0.000 1.873 239 A HA -0.160 4.158 4.320 -0.004 0.000 0.218 239 A C 2.271 179.957 177.584 0.170 0.000 1.193 239 A CA 1.975 54.103 52.037 0.152 0.000 0.629 239 A CB -0.961 18.073 19.000 0.058 0.000 0.826 239 A HN 0.341 nan 8.150 nan 0.000 0.447 240 L N -0.814 120.401 121.223 -0.013 0.000 2.079 240 L HA -0.266 4.071 4.340 -0.004 0.000 0.210 240 L C 2.537 179.382 176.870 -0.042 0.000 1.081 240 L CA 1.236 56.053 54.840 -0.038 0.000 0.752 240 L CB -0.792 41.161 42.059 -0.176 0.000 0.896 240 L HN 0.480 nan 8.230 nan 0.000 0.433 241 C N -0.183 119.057 119.300 -0.101 0.000 2.430 241 C HA -0.078 4.379 4.460 -0.004 0.000 0.288 241 C C 2.666 177.649 174.990 -0.013 0.000 1.448 241 C CA 0.294 59.263 59.018 -0.081 0.000 1.784 241 C CB -1.053 26.646 27.740 -0.068 0.000 1.776 241 C HN 0.430 nan 8.230 nan 0.000 0.547 242 I N 0.339 120.933 120.570 0.040 0.000 2.233 242 I HA -0.084 4.083 4.170 -0.004 0.000 0.243 242 I C 1.005 177.135 176.117 0.023 0.000 1.093 242 I CA 0.761 62.086 61.300 0.042 0.000 1.380 242 I CB -0.314 37.730 38.000 0.073 0.000 1.067 242 I HN 0.194 nan 8.210 nan 0.000 0.413 243 L N 2.248 123.498 121.223 0.045 0.000 2.543 243 L HA 0.016 4.354 4.340 -0.004 0.000 0.285 243 L C -2.176 174.691 176.870 -0.006 0.000 1.236 243 L CA -1.434 53.422 54.840 0.026 0.000 0.871 243 L CB -0.796 41.290 42.059 0.045 0.000 1.121 243 L HN -0.135 nan 8.230 nan 0.000 0.501 244 P HA 0.081 nan 4.420 nan 0.000 0.267 244 P C 0.760 177.984 177.300 -0.126 0.000 1.205 244 P CA 0.650 63.785 63.100 0.058 0.000 0.765 244 P CB 0.992 32.842 31.700 0.250 0.000 0.828 245 G N 1.605 110.032 108.800 -0.622 0.000 2.199 245 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.254 245 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.254 245 G C -0.019 174.653 174.900 -0.381 0.000 0.982 245 G CA -0.134 44.377 45.100 -0.983 0.000 0.632 245 G HN 0.515 nan 8.290 nan 0.000 0.529 246 V N 1.780 121.557 119.914 -0.228 0.000 2.318 246 V HA 0.695 4.812 4.120 -0.004 0.000 0.271 246 V C 1.127 177.148 176.094 -0.123 0.000 1.030 246 V CA 0.137 62.351 62.300 -0.143 0.000 0.844 246 V CB 0.753 32.507 31.823 -0.114 0.000 1.015 246 V HN 0.658 nan 8.190 nan 0.000 0.460 247 G N 3.042 111.785 108.800 -0.095 0.000 2.702 247 G HA2 0.355 4.312 3.960 -0.004 0.000 0.254 247 G HA3 0.355 4.312 3.960 -0.004 0.000 0.254 247 G C 0.973 175.854 174.900 -0.031 0.000 1.380 247 G CA 0.283 45.352 45.100 -0.052 0.000 1.042 247 G HN 0.479 nan 8.290 nan 0.000 0.557 248 T N -0.519 114.068 114.554 0.055 0.000 2.708 248 T HA -0.182 4.166 4.350 -0.004 0.000 0.266 248 T C 2.254 177.055 174.700 0.169 0.000 1.037 248 T CA 1.930 64.141 62.100 0.186 0.000 1.146 248 T CB -0.288 68.696 68.868 0.192 0.000 0.865 248 T HN 0.529 nan 8.240 nan 0.000 0.435 249 Q N 0.366 120.220 119.800 0.089 0.000 2.016 249 Q HA -0.102 4.235 4.340 -0.004 0.000 0.200 249 Q C 2.402 178.386 176.000 -0.026 0.000 0.978 249 Q CA 1.335 57.168 55.803 0.050 0.000 0.833 249 Q CB -0.230 28.546 28.738 0.063 0.000 0.895 249 Q HN 0.333 nan 8.270 nan 0.000 0.427 250 V N 1.180 121.080 119.914 -0.023 0.000 2.332 250 V HA -0.287 3.830 4.120 -0.004 0.000 0.248 250 V C 2.379 178.397 176.094 -0.125 0.000 1.055 250 V CA 1.828 64.098 62.300 -0.050 0.000 1.038 250 V CB -1.012 30.811 31.823 -0.000 0.000 0.651 250 V HN 0.534 nan 8.190 nan 0.000 0.450 251 A N -0.582 122.149 122.820 -0.149 0.000 1.933 251 A HA -0.237 4.080 4.320 -0.004 0.000 0.218 251 A C 2.069 179.580 177.584 -0.122 0.000 1.175 251 A CA 1.891 53.774 52.037 -0.256 0.000 0.628 251 A CB -0.519 18.089 19.000 -0.653 0.000 0.814 251 A HN 0.541 nan 8.150 nan 0.000 0.444 252 D N -0.438 119.978 120.400 0.027 0.000 2.117 252 D HA -0.114 4.524 4.640 -0.004 0.000 0.198 252 D C 2.072 178.290 176.300 -0.138 0.000 0.982 252 D CA 1.352 55.411 54.000 0.098 0.000 0.828 252 D CB -0.418 40.453 40.800 0.120 0.000 0.967 252 D HN 0.424 nan 8.370 nan 0.000 0.464 253 C N 0.817 119.937 119.300 -0.300 0.000 2.401 253 C HA -0.141 4.316 4.460 -0.004 0.000 0.276 253 C C 2.873 177.586 174.990 -0.462 0.000 1.233 253 C CA 0.279 58.942 59.018 -0.591 0.000 1.753 253 C CB -1.015 26.018 27.740 -1.179 0.000 2.029 253 C HN 0.351 nan 8.230 nan 0.000 0.478 254 I N -0.193 120.193 120.570 -0.306 0.000 2.252 254 I HA -0.208 3.959 4.170 -0.004 0.000 0.245 254 I C 2.554 178.590 176.117 -0.136 0.000 1.102 254 I CA 1.335 62.529 61.300 -0.176 0.000 1.385 254 I CB -0.605 37.319 38.000 -0.126 0.000 1.064 254 I HN 0.381 nan 8.210 nan 0.000 0.414 255 C N 0.419 119.662 119.300 -0.094 0.000 2.429 255 C HA -0.144 4.314 4.460 -0.004 0.000 0.277 255 C C 2.767 177.685 174.990 -0.120 0.000 1.262 255 C CA 0.576 59.566 59.018 -0.046 0.000 1.733 255 C CB -0.906 26.905 27.740 0.118 0.000 2.010 255 C HN 0.517 nan 8.230 nan 0.000 0.483 256 L N 0.319 121.436 121.223 -0.177 0.000 2.044 256 L HA 0.012 4.349 4.340 -0.004 0.000 0.205 256 L C 2.229 178.976 176.870 -0.205 0.000 1.075 256 L CA 2.045 56.763 54.840 -0.204 0.000 0.747 256 L CB -0.515 41.393 42.059 -0.251 0.000 0.903 256 L HN 0.266 nan 8.230 nan 0.000 0.435 257 M N -1.534 117.926 119.600 -0.233 0.000 2.514 257 M HA 0.164 4.641 4.480 -0.004 0.000 0.258 257 M C 1.585 177.795 176.300 -0.149 0.000 1.119 257 M CA 0.989 56.155 55.300 -0.222 0.000 1.111 257 M CB 0.060 32.532 32.600 -0.214 0.000 1.390 257 M HN 0.403 nan 8.290 nan 0.000 0.475 258 A N -0.715 122.038 122.820 -0.112 0.000 2.340 258 A HA 0.378 4.696 4.320 -0.004 0.000 0.213 258 A C 1.237 178.781 177.584 -0.066 0.000 1.299 258 A CA -0.169 51.823 52.037 -0.075 0.000 0.994 258 A CB 0.386 19.355 19.000 -0.053 0.000 1.132 258 A HN 0.360 nan 8.150 nan 0.000 0.519 259 L N 0.245 121.424 121.223 -0.073 0.000 2.965 259 L HA 0.221 4.559 4.340 -0.004 0.000 0.254 259 L C -0.605 176.235 176.870 -0.049 0.000 1.220 259 L CA -0.191 54.612 54.840 -0.062 0.000 1.023 259 L CB 0.106 42.124 42.059 -0.068 0.000 1.355 259 L HN 0.186 nan 8.230 nan 0.000 0.545 260 D N 0.870 121.243 120.400 -0.044 0.000 2.723 260 D HA -0.149 4.489 4.640 -0.004 0.000 0.236 260 D C 0.009 176.267 176.300 -0.071 0.000 1.138 260 D CA 0.815 54.796 54.000 -0.031 0.000 0.676 260 D CB -0.599 40.190 40.800 -0.019 0.000 1.069 260 D HN 0.252 nan 8.370 nan 0.000 0.430 261 K N 0.450 120.789 120.400 -0.102 0.000 2.432 261 K HA 0.198 4.516 4.320 -0.004 0.000 0.226 261 K C -1.500 174.949 176.600 -0.252 0.000 1.057 261 K CA -1.498 54.677 56.287 -0.185 0.000 1.034 261 K CB 1.451 33.840 32.500 -0.186 0.000 1.561 261 K HN 0.088 nan 8.250 nan 0.000 0.492 262 P HA -0.183 nan 4.420 nan 0.000 0.228 262 P C 0.796 177.951 177.300 -0.241 0.000 1.151 262 P CA 1.074 64.021 63.100 -0.256 0.000 0.770 262 P CB 0.449 31.563 31.700 -0.977 0.000 0.786 263 Q N -0.563 119.040 119.800 -0.328 0.000 2.360 263 Q HA 0.181 4.518 4.340 -0.004 0.000 0.202 263 Q C 0.582 176.332 176.000 -0.418 0.000 0.915 263 Q CA -0.023 55.626 55.803 -0.257 0.000 0.943 263 Q CB -0.360 28.271 28.738 -0.178 0.000 1.064 263 Q HN 0.021 nan 8.270 nan 0.000 0.511 264 A N 1.321 123.753 122.820 -0.648 0.000 2.454 264 A HA 0.440 4.758 4.320 -0.004 0.000 0.260 264 A C -0.386 177.042 177.584 -0.260 0.000 1.106 264 A CA -0.295 51.321 52.037 -0.701 0.000 0.780 264 A CB 0.567 19.207 19.000 -0.600 0.000 1.044 264 A HN 0.152 nan 8.150 nan 0.000 0.498 265 V N 6.338 126.183 119.914 -0.114 0.000 2.349 265 V HA 0.281 4.399 4.120 -0.004 0.000 0.284 265 V C -2.438 173.636 176.094 -0.033 0.000 1.014 265 V CA -1.437 60.826 62.300 -0.061 0.000 0.826 265 V CB 1.513 33.350 31.823 0.023 0.000 1.009 265 V HN 0.773 nan 8.190 nan 0.000 0.431 266 P HA 0.198 nan 4.420 nan 0.000 0.271 266 P C -0.618 176.671 177.300 -0.019 0.000 1.226 266 P CA 0.026 63.074 63.100 -0.087 0.000 0.765 266 P CB 0.866 32.427 31.700 -0.230 0.000 0.835 267 V N 4.825 124.783 119.914 0.073 0.000 2.313 267 V HA 0.257 4.374 4.120 -0.004 0.000 0.278 267 V C 0.323 176.557 176.094 0.233 0.000 1.017 267 V CA -0.259 62.143 62.300 0.169 0.000 0.823 267 V CB 0.870 32.810 31.823 0.195 0.000 1.010 267 V HN 0.639 nan 8.190 nan 0.000 0.443 268 D N 4.300 124.865 120.400 0.275 0.000 2.650 268 D HA 0.288 4.925 4.640 -0.004 0.000 0.255 268 D C 1.109 177.629 176.300 0.367 0.000 1.135 268 D CA -0.525 53.651 54.000 0.294 0.000 1.099 268 D CB 1.932 42.918 40.800 0.311 0.000 1.273 268 D HN 0.063 nan 8.370 nan 0.000 0.628 269 V N 0.392 120.462 119.914 0.259 0.000 2.392 269 V HA -0.242 3.875 4.120 -0.004 0.000 0.249 269 V C 2.396 178.637 176.094 0.245 0.000 1.059 269 V CA 1.628 64.036 62.300 0.180 0.000 1.051 269 V CB -1.079 30.749 31.823 0.009 0.000 0.658 269 V HN 0.536 nan 8.190 nan 0.000 0.455 270 H N -0.745 118.512 119.070 0.312 0.000 2.290 270 H HA -0.145 4.409 4.556 -0.004 0.000 0.298 270 H C 2.398 177.916 175.328 0.316 0.000 1.087 270 H CA 1.878 58.094 56.048 0.280 0.000 1.291 270 H CB -0.229 29.661 29.762 0.214 0.000 1.369 270 H HN 0.298 nan 8.280 nan 0.000 0.492 271 M N -0.932 118.950 119.600 0.471 0.000 2.279 271 M HA -0.185 4.292 4.480 -0.004 0.000 0.264 271 M C 2.126 178.622 176.300 0.327 0.000 1.062 271 M CA 0.795 56.291 55.300 0.328 0.000 1.099 271 M CB -1.199 31.533 32.600 0.220 0.000 1.394 271 M HN 0.315 nan 8.290 nan 0.000 0.426 272 W N 0.044 121.473 121.300 0.215 0.000 2.409 272 W HA -0.141 4.516 4.660 -0.004 0.000 0.299 272 W C 2.744 179.390 176.519 0.210 0.000 1.203 272 W CA 1.771 59.217 57.345 0.168 0.000 1.298 272 W CB -0.759 28.782 29.460 0.135 0.000 1.127 272 W HN 0.402 nan 8.180 nan 0.000 0.528 273 H N -0.474 118.801 119.070 0.341 0.000 2.353 273 H HA -0.165 4.388 4.556 -0.004 0.000 0.300 273 H C 2.074 177.517 175.328 0.192 0.000 1.090 273 H CA 1.907 58.090 56.048 0.224 0.000 1.327 273 H CB -0.096 29.758 29.762 0.154 0.000 1.383 273 H HN 0.088 nan 8.280 nan 0.000 0.508 274 I N 0.748 121.430 120.570 0.186 0.000 2.226 274 I HA -0.253 3.915 4.170 -0.004 0.000 0.245 274 I C 2.938 179.201 176.117 0.245 0.000 1.100 274 I CA 0.965 62.353 61.300 0.147 0.000 1.374 274 I CB -0.327 37.824 38.000 0.251 0.000 1.057 274 I HN 0.317 nan 8.210 nan 0.000 0.413 275 A N 0.137 123.096 122.820 0.232 0.000 1.877 275 A HA -0.269 4.049 4.320 -0.004 0.000 0.216 275 A C 2.244 179.888 177.584 0.101 0.000 1.186 275 A CA 1.713 53.805 52.037 0.092 0.000 0.620 275 A CB -0.623 18.148 19.000 -0.381 0.000 0.822 275 A HN 0.462 nan 8.150 nan 0.000 0.443 276 Q N -1.227 118.612 119.800 0.065 0.000 1.994 276 Q HA -0.137 4.201 4.340 -0.004 0.000 0.198 276 Q C 2.445 178.454 176.000 0.016 0.000 0.976 276 Q CA 1.504 57.320 55.803 0.020 0.000 0.828 276 Q CB -0.239 28.549 28.738 0.083 0.000 0.894 276 Q HN 0.709 nan 8.270 nan 0.000 0.432 277 R N 0.602 121.090 120.500 -0.019 0.000 2.096 277 R HA -0.161 4.177 4.340 -0.004 0.000 0.235 277 R C 0.690 176.907 176.300 -0.138 0.000 1.127 277 R CA 1.850 57.890 56.100 -0.099 0.000 0.968 277 R CB 0.129 30.245 30.300 -0.306 0.000 0.861 277 R HN 0.216 nan 8.270 nan 0.000 0.440 278 D N -1.424 118.871 120.400 -0.174 0.000 2.389 278 D HA 0.007 4.644 4.640 -0.004 0.000 0.206 278 D C 0.181 176.107 176.300 -0.623 0.000 1.055 278 D CA 0.599 54.300 54.000 -0.497 0.000 0.856 278 D CB 0.509 40.786 40.800 -0.872 0.000 0.957 278 D HN 0.339 nan 8.370 nan 0.000 0.509 279 Y N -0.184 120.066 120.300 -0.084 0.000 2.610 279 Y HA 0.139 4.686 4.550 -0.004 0.000 0.254 279 Y C 0.595 176.496 175.900 0.001 0.000 1.110 279 Y CA -0.432 57.671 58.100 0.005 0.000 1.238 279 Y CB 0.381 38.900 38.460 0.099 0.000 1.322 279 Y HN -0.271 nan 8.280 nan 0.000 0.547 280 S N 0.126 115.879 115.700 0.089 0.000 3.521 280 S HA -0.280 4.188 4.470 -0.004 0.000 0.362 280 S C -0.008 174.614 174.600 0.037 0.000 1.044 280 S CA 0.670 58.913 58.200 0.071 0.000 1.091 280 S CB -1.556 61.702 63.200 0.097 0.000 0.908 280 S HN 0.624 nan 8.310 nan 0.000 0.473 281 W N 1.882 123.006 121.300 -0.294 0.000 2.170 281 W HA 0.509 5.167 4.660 -0.004 0.000 0.336 281 W C 0.395 176.517 176.519 -0.661 0.000 1.283 281 W CA 0.530 57.560 57.345 -0.525 0.000 1.224 281 W CB 0.414 29.342 29.460 -0.886 0.000 1.132 281 W HN 0.351 nan 8.180 nan 0.000 0.571 282 H N 3.814 122.009 119.070 -1.458 0.000 2.930 282 H HA 0.348 4.901 4.556 -0.004 0.000 0.371 282 H C -2.309 171.871 175.328 -1.913 0.000 1.169 282 H CA -1.980 53.311 56.048 -1.262 0.000 1.157 282 H CB 1.492 30.890 29.762 -0.605 0.000 1.789 282 H HN 0.112 nan 8.280 nan 0.000 0.547 283 P HA 0.071 nan 4.420 nan 0.000 0.268 283 P C 0.086 177.145 177.300 -0.402 0.000 1.204 283 P CA 0.133 62.815 63.100 -0.695 0.000 0.768 283 P CB 1.150 32.772 31.700 -0.130 0.000 0.842 284 T N 0.119 114.517 114.554 -0.260 0.000 3.146 284 T HA -0.040 4.308 4.350 -0.004 0.000 0.235 284 T C 1.667 176.323 174.700 -0.073 0.000 0.985 284 T CA 1.434 63.437 62.100 -0.161 0.000 1.265 284 T CB -0.858 67.938 68.868 -0.121 0.000 0.946 284 T HN 0.503 nan 8.240 nan 0.000 0.418 285 T N 0.580 115.118 114.554 -0.026 0.000 3.055 285 T HA 0.293 4.640 4.350 -0.004 0.000 0.265 285 T C 1.208 175.917 174.700 0.015 0.000 1.111 285 T CA 0.702 62.802 62.100 -0.001 0.000 1.118 285 T CB -0.709 68.169 68.868 0.017 0.000 0.909 285 T HN 0.436 nan 8.240 nan 0.000 0.501 286 S N 1.143 116.861 115.700 0.030 0.000 2.585 286 S HA 0.380 4.847 4.470 -0.004 0.000 0.273 286 S C 1.130 175.751 174.600 0.036 0.000 1.339 286 S CA -0.627 57.608 58.200 0.059 0.000 1.028 286 S CB 0.455 63.728 63.200 0.122 0.000 0.906 286 S HN 0.433 nan 8.310 nan 0.000 0.528 287 Q N 1.178 121.004 119.800 0.042 0.000 2.089 287 Q HA 0.353 4.690 4.340 -0.004 0.000 0.195 287 Q C 1.138 177.159 176.000 0.034 0.000 0.963 287 Q CA 1.036 56.855 55.803 0.027 0.000 0.834 287 Q CB -0.773 27.979 28.738 0.024 0.000 0.906 287 Q HN 0.834 nan 8.270 nan 0.000 0.452 288 A N 0.710 123.563 122.820 0.054 0.000 2.366 288 A HA 0.478 4.796 4.320 -0.004 0.000 0.250 288 A C 1.217 178.853 177.584 0.086 0.000 1.099 288 A CA 0.592 52.663 52.037 0.057 0.000 0.794 288 A CB -0.042 18.991 19.000 0.055 0.000 1.056 288 A HN 0.322 nan 8.150 nan 0.000 0.499 289 K N -0.140 120.307 120.400 0.078 0.000 2.367 289 K HA 0.457 4.775 4.320 -0.004 0.000 0.195 289 K C 0.893 177.606 176.600 0.188 0.000 1.060 289 K CA 1.183 57.541 56.287 0.118 0.000 1.022 289 K CB -0.136 32.409 32.500 0.075 0.000 0.894 289 K HN 1.477 nan 8.250 nan 0.000 0.540 290 G N 0.110 108.928 108.800 0.031 0.000 3.209 290 G HA2 0.563 4.520 3.960 -0.004 0.000 0.236 290 G HA3 0.563 4.520 3.960 -0.004 0.000 0.236 290 G C -2.952 171.604 174.900 -0.573 0.000 1.329 290 G CA -1.615 43.291 45.100 -0.324 0.000 1.015 290 G HN 0.054 nan 8.290 nan 0.000 0.571 291 P HA 0.215 nan 4.420 nan 0.000 0.263 291 P C -0.342 176.838 177.300 -0.199 0.000 1.195 291 P CA 0.403 63.078 63.100 -0.708 0.000 0.762 291 P CB 1.001 32.238 31.700 -0.772 0.000 0.799 292 S N 2.862 118.566 115.700 0.007 0.000 2.587 292 S HA 0.455 4.922 4.470 -0.004 0.000 0.269 292 S C -2.487 172.171 174.600 0.097 0.000 1.154 292 S CA -1.243 56.981 58.200 0.040 0.000 0.824 292 S CB 1.460 64.691 63.200 0.052 0.000 1.118 292 S HN 0.112 nan 8.310 nan 0.000 0.462 293 P HA -0.077 nan 4.420 nan 0.000 0.218 293 P C 1.604 178.961 177.300 0.096 0.000 1.146 293 P CA 2.440 65.588 63.100 0.080 0.000 0.813 293 P CB -0.291 31.441 31.700 0.054 0.000 0.778 294 Q N 0.182 120.043 119.800 0.101 0.000 2.163 294 Q HA -0.049 4.289 4.340 -0.004 0.000 0.198 294 Q C 2.161 178.260 176.000 0.165 0.000 0.954 294 Q CA 2.027 57.893 55.803 0.106 0.000 0.851 294 Q CB -1.994 26.794 28.738 0.084 0.000 0.928 294 Q HN 0.481 nan 8.270 nan 0.000 0.459 295 T N -1.036 113.663 114.554 0.242 0.000 2.857 295 T HA -0.128 4.220 4.350 -0.004 0.000 0.266 295 T C 1.605 176.546 174.700 0.402 0.000 1.048 295 T CA 1.114 63.458 62.100 0.406 0.000 1.139 295 T CB -0.286 68.965 68.868 0.638 0.000 0.874 295 T HN 0.486 nan 8.240 nan 0.000 0.455 296 N N 1.587 120.505 118.700 0.363 0.000 2.188 296 N HA -0.027 4.710 4.740 -0.004 0.000 0.184 296 N C 1.763 177.355 175.510 0.137 0.000 1.018 296 N CA 1.183 54.418 53.050 0.307 0.000 0.858 296 N CB -0.314 38.334 38.487 0.267 0.000 0.989 296 N HN 0.569 nan 8.380 nan 0.000 0.426 297 K N 1.196 121.663 120.400 0.113 0.000 2.057 297 K HA -0.111 4.207 4.320 -0.004 0.000 0.206 297 K C 1.893 178.513 176.600 0.034 0.000 1.050 297 K CA 1.160 57.477 56.287 0.050 0.000 0.935 297 K CB 0.022 32.543 32.500 0.036 0.000 0.715 297 K HN 0.162 nan 8.250 nan 0.000 0.439 298 E N 0.344 120.591 120.200 0.079 0.000 2.077 298 E HA -0.209 4.138 4.350 -0.004 0.000 0.193 298 E C 2.018 178.599 176.600 -0.031 0.000 0.989 298 E CA 0.978 57.437 56.400 0.098 0.000 0.800 298 E CB -0.047 29.789 29.700 0.227 0.000 0.746 298 E HN 0.225 nan 8.360 nan 0.000 0.452 299 L N 0.557 121.618 121.223 -0.271 0.000 2.083 299 L HA -0.034 4.303 4.340 -0.004 0.000 0.209 299 L C 2.124 178.707 176.870 -0.478 0.000 1.083 299 L CA 2.299 56.597 54.840 -0.904 0.000 0.752 299 L CB -0.930 40.416 42.059 -1.189 0.000 0.899 299 L HN 0.199 nan 8.230 nan 0.000 0.433 300 G N -0.898 107.811 108.800 -0.152 0.000 2.418 300 G HA2 -0.302 3.655 3.960 -0.004 0.000 0.217 300 G HA3 -0.302 3.655 3.960 -0.004 0.000 0.217 300 G C 1.417 176.299 174.900 -0.030 0.000 1.158 300 G CA 0.927 46.027 45.100 0.000 0.000 0.771 300 G HN 0.572 nan 8.290 nan 0.000 0.545 301 N N -0.575 118.095 118.700 -0.050 0.000 2.331 301 N HA -0.033 4.704 4.740 -0.004 0.000 0.180 301 N C 1.771 177.216 175.510 -0.107 0.000 1.019 301 N CA 0.627 53.652 53.050 -0.040 0.000 0.881 301 N CB -0.179 38.305 38.487 -0.004 0.000 0.972 301 N HN 0.336 nan 8.380 nan 0.000 0.435 302 F N 1.000 120.737 119.950 -0.356 0.000 2.075 302 F HA -0.086 4.439 4.527 -0.004 0.000 0.297 302 F C 1.541 176.956 175.800 -0.641 0.000 1.113 302 F CA 1.399 59.089 58.000 -0.516 0.000 1.218 302 F CB -0.498 37.989 39.000 -0.856 0.000 0.984 302 F HN -0.050 nan 8.300 nan 0.000 0.472 303 F N 0.337 119.888 119.950 -0.665 0.000 2.216 303 F HA -0.140 4.384 4.527 -0.004 0.000 0.300 303 F C 2.637 178.073 175.800 -0.606 0.000 1.085 303 F CA 1.195 58.634 58.000 -0.935 0.000 1.326 303 F CB -0.444 38.196 39.000 -0.601 0.000 1.027 303 F HN -0.148 nan 8.300 nan 0.000 0.497 304 R N 0.136 120.543 120.500 -0.155 0.000 2.075 304 R HA -0.145 4.193 4.340 -0.004 0.000 0.232 304 R C 2.519 178.745 176.300 -0.122 0.000 1.126 304 R CA 1.671 57.734 56.100 -0.062 0.000 0.963 304 R CB -0.541 29.753 30.300 -0.009 0.000 0.858 304 R HN 0.317 nan 8.270 nan 0.000 0.435 305 S N 0.611 116.180 115.700 -0.218 0.000 2.423 305 S HA -0.118 4.349 4.470 -0.004 0.000 0.231 305 S C 1.909 176.341 174.600 -0.280 0.000 1.014 305 S CA 0.796 58.879 58.200 -0.196 0.000 0.965 305 S CB -0.151 62.943 63.200 -0.177 0.000 0.785 305 S HN 0.214 nan 8.310 nan 0.000 0.495 306 L N -0.103 120.791 121.223 -0.548 0.000 2.095 306 L HA 0.271 4.609 4.340 -0.004 0.000 0.204 306 L C 1.912 178.581 176.870 -0.335 0.000 1.080 306 L CA 1.435 55.892 54.840 -0.638 0.000 0.759 306 L CB -0.697 40.605 42.059 -1.263 0.000 0.914 306 L HN 0.382 nan 8.230 nan 0.000 0.439 307 W N -0.196 121.002 121.300 -0.170 0.000 2.907 307 W HA 0.574 5.231 4.660 -0.004 0.000 0.271 307 W C 1.199 177.793 176.519 0.125 0.000 1.253 307 W CA 0.698 57.983 57.345 -0.099 0.000 1.501 307 W CB -1.011 28.255 29.460 -0.323 0.000 1.047 307 W HN 0.288 nan 8.180 nan 0.000 0.610 308 G N 0.365 109.333 108.800 0.280 0.000 2.500 308 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.209 308 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.209 308 G C -1.975 173.065 174.900 0.233 0.000 1.283 308 G CA -0.406 44.855 45.100 0.269 0.000 0.960 308 G HN -0.193 nan 8.290 nan 0.000 0.528 309 P HA -0.015 nan 4.420 nan 0.000 0.220 309 P C 0.675 178.058 177.300 0.139 0.000 1.144 309 P CA 1.512 64.703 63.100 0.151 0.000 0.800 309 P CB -0.076 31.726 31.700 0.170 0.000 0.772 310 Y N -2.011 118.350 120.300 0.102 0.000 2.751 310 Y HA 0.471 5.018 4.550 -0.005 0.000 0.289 310 Y C 1.864 177.885 175.900 0.203 0.000 1.110 310 Y CA -0.688 57.478 58.100 0.111 0.000 1.251 310 Y CB -0.784 37.708 38.460 0.053 0.000 1.178 310 Y HN -0.114 nan 8.280 nan 0.000 0.540 311 A N 0.064 123.023 122.820 0.232 0.000 1.948 311 A HA -0.188 4.129 4.320 -0.004 0.000 0.220 311 A C 2.564 180.150 177.584 0.003 0.000 1.177 311 A CA 2.057 54.193 52.037 0.164 0.000 0.636 311 A CB -1.073 18.071 19.000 0.239 0.000 0.815 311 A HN 0.573 nan 8.150 nan 0.000 0.449 312 G N -1.703 107.117 108.800 0.033 0.000 2.442 312 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.219 312 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.219 312 G C 1.281 176.158 174.900 -0.039 0.000 1.141 312 G CA 1.066 46.146 45.100 -0.034 0.000 0.763 312 G HN 0.627 nan 8.290 nan 0.000 0.554 313 W N 0.915 122.104 121.300 -0.185 0.000 2.409 313 W HA 0.273 4.931 4.660 -0.004 0.000 0.299 313 W C 2.963 179.136 176.519 -0.576 0.000 1.203 313 W CA 0.802 58.073 57.345 -0.125 0.000 1.298 313 W CB -0.777 28.894 29.460 0.352 0.000 1.127 313 W HN 0.260 nan 8.180 nan 0.000 0.528 314 A N -0.075 122.073 122.820 -1.120 0.000 1.908 314 A HA -0.277 4.040 4.320 -0.004 0.000 0.218 314 A C 2.073 178.928 177.584 -1.216 0.000 1.181 314 A CA 1.933 52.714 52.037 -2.093 0.000 0.627 314 A CB -1.007 16.047 19.000 -3.243 0.000 0.818 314 A HN 0.335 nan 8.150 nan 0.000 0.445 315 Q N 0.143 119.431 119.800 -0.853 0.000 2.112 315 Q HA -0.213 4.125 4.340 -0.004 0.000 0.206 315 Q C 2.148 177.958 176.000 -0.316 0.000 0.987 315 Q CA 2.171 57.681 55.803 -0.488 0.000 0.858 315 Q CB -0.511 28.049 28.738 -0.297 0.000 0.905 315 Q HN 0.571 nan 8.270 nan 0.000 0.420 316 A N 0.123 122.767 122.820 -0.294 0.000 1.972 316 A HA -0.110 4.208 4.320 -0.004 0.000 0.219 316 A C 2.360 179.877 177.584 -0.112 0.000 1.169 316 A CA 1.546 53.471 52.037 -0.187 0.000 0.635 316 A CB -0.608 18.252 19.000 -0.234 0.000 0.810 316 A HN 0.270 nan 8.150 nan 0.000 0.446 317 V N 0.205 120.021 119.914 -0.164 0.000 2.244 317 V HA -0.248 3.869 4.120 -0.004 0.000 0.244 317 V C 2.566 178.516 176.094 -0.240 0.000 1.042 317 V CA 1.993 64.213 62.300 -0.135 0.000 1.006 317 V CB -0.779 30.962 31.823 -0.138 0.000 0.641 317 V HN 0.582 nan 8.190 nan 0.000 0.446 318 L N -1.226 119.843 121.223 -0.257 0.000 2.083 318 L HA -0.176 4.161 4.340 -0.004 0.000 0.209 318 L C 2.418 179.191 176.870 -0.161 0.000 1.083 318 L CA 1.792 56.504 54.840 -0.214 0.000 0.752 318 L CB -0.689 41.338 42.059 -0.053 0.000 0.899 318 L HN 0.360 nan 8.230 nan 0.000 0.433 319 F N 0.711 120.525 119.950 -0.225 0.000 2.075 319 F HA -0.287 4.237 4.527 -0.004 0.000 0.297 319 F C 2.942 178.592 175.800 -0.249 0.000 1.113 319 F CA 1.876 59.753 58.000 -0.204 0.000 1.218 319 F CB -0.323 38.564 39.000 -0.189 0.000 0.984 319 F HN -0.011 nan 8.300 nan 0.000 0.472 320 S N 0.053 115.699 115.700 -0.091 0.000 2.383 320 S HA -0.187 4.280 4.470 -0.004 0.000 0.229 320 S C 2.224 176.619 174.600 -0.341 0.000 1.030 320 S CA 1.275 59.380 58.200 -0.158 0.000 1.002 320 S CB -0.813 62.365 63.200 -0.037 0.000 0.829 320 S HN 0.513 nan 8.310 nan 0.000 0.467 321 A N 0.545 123.021 122.820 -0.574 0.000 1.968 321 A HA -0.029 4.289 4.320 -0.004 0.000 0.217 321 A C 1.864 179.103 177.584 -0.575 0.000 1.169 321 A CA 1.749 53.119 52.037 -1.113 0.000 0.638 321 A CB -0.919 17.178 19.000 -1.505 0.000 0.812 321 A HN 0.643 nan 8.150 nan 0.000 0.446 322 D N -0.508 119.646 120.400 -0.411 0.000 2.312 322 D HA -0.014 4.623 4.640 -0.004 0.000 0.211 322 D C 1.639 177.804 176.300 -0.224 0.000 0.964 322 D CA 0.541 54.397 54.000 -0.240 0.000 0.877 322 D CB -0.134 40.575 40.800 -0.152 0.000 0.924 322 D HN 0.450 nan 8.370 nan 0.000 0.515 323 L N -0.557 120.454 121.223 -0.355 0.000 2.240 323 L HA 0.056 4.393 4.340 -0.004 0.000 0.211 323 L C 1.834 178.673 176.870 -0.051 0.000 1.106 323 L CA 0.406 55.101 54.840 -0.241 0.000 0.793 323 L CB -0.066 41.822 42.059 -0.285 0.000 0.927 323 L HN -0.138 nan 8.230 nan 0.000 0.446 324 R N 0.775 121.265 120.500 -0.017 0.000 2.339 324 R HA -0.003 4.335 4.340 -0.004 0.000 0.199 324 R C 1.124 177.480 176.300 0.093 0.000 1.018 324 R CA 0.349 56.506 56.100 0.095 0.000 1.036 324 R CB -1.123 29.329 30.300 0.253 0.000 0.899 324 R HN 0.409 nan 8.270 nan 0.000 0.473 325 Q N 0.000 119.837 119.800 0.061 0.000 2.315 325 Q HA 0.000 4.337 4.340 -0.004 0.000 0.214 325 Q CA 0.000 55.850 55.803 0.078 0.000 1.022 325 Q CB 0.000 28.789 28.738 0.086 0.000 1.108 325 Q HN 0.000 nan 8.270 nan 0.000 0.481