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 1hg1_1_D DATA FIRST_RESID 4 DATA SEQUENCE LPNIVILATG GTIAGSXXXX XXXXXXXXXX XGVDTLINAV PEVKKLANVK DATA SEQUENCE GEQFSNMASE NMTGDVVLKL SQRVNELLAR DDVDGVVITH GTDTVEESAY DATA SEQUENCE FLHLTVKSDK PVVFVAAMRP ATAISADGPM NLLEAVRVAG DKQSRGRGVM DATA SEQUENCE VVINDRIGSA RYITKTNAST LDTFRANEEG YLGVIIGNRI YYQNRIDKLH DATA SEQUENCE TTRSVFDVRG LTSLPKVDIL YGYQDDPEYL YDAAIQHGVK GIVYAGMGAG DATA SEQUENCE SVSVRGIAGM RKALEKGVVV MRSTRTGNGI VPPDEELPGL VSDSLNPAHA DATA SEQUENCE RILLMLALTR TSDPKVIQEY FHTY 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.868 176.870 -0.003 0.000 1.165 4 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 4 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 5 P HA 0.189 nan 4.420 nan 0.000 0.274 5 P C -1.338 175.960 177.300 -0.004 0.000 1.231 5 P CA -0.408 62.691 63.100 -0.002 0.000 0.790 5 P CB 0.597 32.297 31.700 -0.001 0.000 0.951 6 N N 1.488 120.186 118.700 -0.004 0.000 2.439 6 N HA 0.321 4.991 4.740 -0.118 0.000 0.249 6 N C -0.436 175.070 175.510 -0.008 0.000 1.003 6 N CA -0.507 52.539 53.050 -0.005 0.000 0.942 6 N CB 0.611 39.096 38.487 -0.004 0.000 1.115 6 N HN 0.271 nan 8.380 nan 0.000 0.505 7 I N 2.460 123.024 120.570 -0.010 0.000 2.433 7 I HA 0.341 4.440 4.170 -0.118 0.000 0.292 7 I C -0.187 175.919 176.117 -0.018 0.000 1.001 7 I CA -0.890 60.401 61.300 -0.015 0.000 1.119 7 I CB 1.667 39.657 38.000 -0.016 0.000 1.289 7 I HN 0.180 nan 8.210 nan 0.000 0.438 8 V N 7.066 126.965 119.914 -0.025 0.000 2.394 8 V HA 0.429 4.478 4.120 -0.118 0.000 0.282 8 V C 0.290 176.360 176.094 -0.040 0.000 1.031 8 V CA -0.536 61.748 62.300 -0.026 0.000 0.881 8 V CB 1.921 33.729 31.823 -0.024 0.000 0.982 8 V HN 0.417 nan 8.190 nan 0.000 0.451 9 I N 5.930 126.480 120.570 -0.032 0.000 2.312 9 I HA 0.310 4.410 4.170 -0.118 0.000 0.290 9 I C -0.718 175.379 176.117 -0.034 0.000 1.008 9 I CA -0.513 60.762 61.300 -0.041 0.000 1.226 9 I CB 1.381 39.365 38.000 -0.026 0.000 1.371 9 I HN 0.341 nan 8.210 nan 0.000 0.468 10 L N 6.691 127.877 121.223 -0.062 0.000 2.272 10 L HA 0.576 4.845 4.340 -0.118 0.000 0.289 10 L C 0.235 177.094 176.870 -0.020 0.000 1.032 10 L CA -0.107 54.711 54.840 -0.037 0.000 0.810 10 L CB 1.329 43.326 42.059 -0.104 0.000 1.205 10 L HN 0.651 nan 8.230 nan 0.000 0.422 11 A N 2.089 124.933 122.820 0.040 0.000 2.301 11 A HA 0.593 4.843 4.320 -0.118 0.000 0.312 11 A C 0.761 178.409 177.584 0.107 0.000 1.182 11 A CA 0.212 52.279 52.037 0.049 0.000 0.826 11 A CB 0.557 19.579 19.000 0.036 0.000 1.134 11 A HN 0.831 nan 8.150 nan 0.000 0.501 12 T N -0.752 113.853 114.554 0.085 0.000 3.010 12 T HA 0.508 4.787 4.350 -0.118 0.000 0.257 12 T C 0.783 175.495 174.700 0.020 0.000 1.020 12 T CA 0.702 62.868 62.100 0.110 0.000 0.938 12 T CB 0.125 69.042 68.868 0.082 0.000 1.049 12 T HN 1.252 nan 8.240 nan 0.000 0.522 13 G N 0.141 108.942 108.800 0.002 0.000 2.976 13 G HA2 0.627 4.516 3.960 -0.118 0.000 0.276 13 G HA3 0.627 4.516 3.960 -0.118 0.000 0.276 13 G C -0.083 174.817 174.900 0.000 0.000 1.207 13 G CA -0.329 44.762 45.100 -0.015 0.000 0.803 13 G HN 0.407 nan 8.290 nan 0.000 0.572 14 G N -1.006 107.793 108.800 -0.001 0.000 2.634 14 G HA2 0.430 4.320 3.960 -0.118 0.000 0.255 14 G HA3 0.430 4.320 3.960 -0.118 0.000 0.255 14 G C 0.350 175.257 174.900 0.011 0.000 1.205 14 G CA 0.643 45.745 45.100 0.004 0.000 0.884 14 G HN 0.684 nan 8.290 nan 0.000 0.549 15 T N -0.583 113.978 114.554 0.010 0.000 2.930 15 T HA 0.131 4.410 4.350 -0.118 0.000 0.306 15 T C 1.648 176.358 174.700 0.017 0.000 1.045 15 T CA 0.139 62.246 62.100 0.013 0.000 1.134 15 T CB 0.078 68.951 68.868 0.009 0.000 0.961 15 T HN 0.542 nan 8.240 nan 0.000 0.545 16 I N 1.755 122.337 120.570 0.020 0.000 3.883 16 I HA 0.603 4.703 4.170 -0.118 0.000 0.326 16 I C 0.486 176.615 176.117 0.020 0.000 1.283 16 I CA -0.583 60.732 61.300 0.025 0.000 1.161 16 I CB -0.057 37.963 38.000 0.033 0.000 1.012 16 I HN 0.496 nan 8.210 nan 0.000 0.421 17 A N 0.879 123.708 122.820 0.014 0.000 2.486 17 A HA 0.755 5.004 4.320 -0.118 0.000 0.300 17 A C 0.232 177.820 177.584 0.008 0.000 1.048 17 A CA -0.034 52.009 52.037 0.011 0.000 0.696 17 A CB 0.741 19.746 19.000 0.008 0.000 1.278 17 A HN 0.782 nan 8.150 nan 0.000 0.405 18 G N 0.718 109.522 108.800 0.007 0.000 2.752 18 G HA2 0.351 4.241 3.960 -0.118 0.000 0.234 18 G HA3 0.351 4.241 3.960 -0.118 0.000 0.234 18 G C 0.183 175.086 174.900 0.005 0.000 1.367 18 G CA 0.490 45.593 45.100 0.005 0.000 0.879 18 G HN 2.634 nan 8.290 nan 0.000 0.563 36 V N -0.023 119.895 119.914 0.007 0.000 2.809 36 V HA 0.025 4.075 4.120 -0.118 0.000 0.256 36 V C 2.000 178.096 176.094 0.004 0.000 1.080 36 V CA 2.832 65.137 62.300 0.007 0.000 1.102 36 V CB -0.477 31.352 31.823 0.010 0.000 0.705 36 V HN 0.630 nan 8.190 nan 0.000 0.475 37 D N -0.154 120.247 120.400 0.003 0.000 2.103 37 D HA -0.111 4.458 4.640 -0.118 0.000 0.199 37 D C 2.255 178.555 176.300 0.001 0.000 0.978 37 D CA 1.907 55.908 54.000 0.001 0.000 0.829 37 D CB -0.612 40.188 40.800 0.000 0.000 0.981 37 D HN 0.437 nan 8.370 nan 0.000 0.464 38 T N 1.707 116.262 114.554 0.001 0.000 2.720 38 T HA -0.116 4.163 4.350 -0.118 0.000 0.268 38 T C 2.027 176.729 174.700 0.002 0.000 1.037 38 T CA 0.410 62.511 62.100 0.002 0.000 1.144 38 T CB -0.329 68.540 68.868 0.002 0.000 0.864 38 T HN 0.116 nan 8.240 nan 0.000 0.444 39 L N 0.469 121.694 121.223 0.003 0.000 1.970 39 L HA -0.115 4.155 4.340 -0.118 0.000 0.212 39 L C 2.407 179.278 176.870 0.001 0.000 1.071 39 L CA 1.813 56.655 54.840 0.003 0.000 0.751 39 L CB -0.405 41.657 42.059 0.004 0.000 0.889 39 L HN 0.309 nan 8.230 nan 0.000 0.432 40 I N -0.009 120.562 120.570 0.000 0.000 2.226 40 I HA -0.328 3.771 4.170 -0.118 0.000 0.245 40 I C 2.070 178.186 176.117 -0.001 0.000 1.100 40 I CA 1.183 62.482 61.300 -0.001 0.000 1.374 40 I CB -0.516 37.483 38.000 -0.002 0.000 1.057 40 I HN 0.395 nan 8.210 nan 0.000 0.413 41 N N 1.048 119.748 118.700 -0.000 0.000 2.381 41 N HA -0.073 4.596 4.740 -0.118 0.000 0.182 41 N C 1.795 177.305 175.510 0.000 0.000 1.025 41 N CA 1.339 54.389 53.050 -0.000 0.000 0.888 41 N CB -0.097 38.390 38.487 -0.000 0.000 0.965 41 N HN 0.361 nan 8.380 nan 0.000 0.438 42 A N 0.047 122.868 122.820 0.001 0.000 2.016 42 A HA 0.052 4.301 4.320 -0.118 0.000 0.217 42 A C 1.210 178.794 177.584 0.001 0.000 1.162 42 A CA 0.555 52.593 52.037 0.001 0.000 0.662 42 A CB 0.281 19.283 19.000 0.003 0.000 0.812 42 A HN 0.092 nan 8.150 nan 0.000 0.450 43 V N 1.746 121.660 119.914 0.000 0.000 2.384 43 V HA 0.275 4.324 4.120 -0.118 0.000 0.257 43 V C -2.078 174.014 176.094 -0.002 0.000 0.969 43 V CA -1.401 60.899 62.300 -0.001 0.000 0.910 43 V CB 1.510 33.333 31.823 -0.001 0.000 1.150 43 V HN 0.272 nan 8.190 nan 0.000 0.481 44 P HA -0.117 nan 4.420 nan 0.000 0.225 44 P C 0.961 178.260 177.300 -0.003 0.000 1.148 44 P CA 0.964 64.063 63.100 -0.002 0.000 0.779 44 P CB 0.593 32.292 31.700 -0.002 0.000 0.780 45 E N 0.300 120.499 120.200 -0.003 0.000 2.267 45 E HA -0.129 4.151 4.350 -0.118 0.000 0.197 45 E C 2.046 178.643 176.600 -0.005 0.000 0.998 45 E CA 1.165 57.563 56.400 -0.004 0.000 0.830 45 E CB -1.218 28.479 29.700 -0.004 0.000 0.751 45 E HN 0.260 nan 8.360 nan 0.000 0.491 46 V N -0.625 119.286 119.914 -0.006 0.000 2.407 46 V HA -0.248 3.802 4.120 -0.118 0.000 0.248 46 V C 1.693 177.783 176.094 -0.006 0.000 1.055 46 V CA 1.625 63.921 62.300 -0.007 0.000 1.049 46 V CB -0.449 31.370 31.823 -0.007 0.000 0.662 46 V HN 0.096 nan 8.190 nan 0.000 0.455 47 K N 0.507 120.903 120.400 -0.005 0.000 2.442 47 K HA -0.071 4.178 4.320 -0.118 0.000 0.198 47 K C 2.007 178.604 176.600 -0.005 0.000 1.044 47 K CA 1.291 57.575 56.287 -0.005 0.000 0.948 47 K CB -0.185 32.312 32.500 -0.004 0.000 0.762 47 K HN 0.569 nan 8.250 nan 0.000 0.472 48 K N 0.192 120.589 120.400 -0.005 0.000 2.356 48 K HA 0.095 4.345 4.320 -0.118 0.000 0.195 48 K C 1.593 178.189 176.600 -0.006 0.000 1.037 48 K CA 0.352 56.636 56.287 -0.005 0.000 1.014 48 K CB 0.353 32.850 32.500 -0.005 0.000 0.815 48 K HN 0.084 nan 8.250 nan 0.000 0.507 49 L N 0.001 121.220 121.223 -0.007 0.000 2.463 49 L HA 0.241 4.510 4.340 -0.118 0.000 0.219 49 L C 0.586 177.452 176.870 -0.007 0.000 1.088 49 L CA -0.233 54.603 54.840 -0.008 0.000 0.849 49 L CB 0.333 42.387 42.059 -0.010 0.000 1.012 49 L HN 0.009 nan 8.230 nan 0.000 0.468 50 A N -0.425 122.391 122.820 -0.006 0.000 2.567 50 A HA 0.357 4.606 4.320 -0.118 0.000 0.291 50 A C -1.399 176.182 177.584 -0.006 0.000 1.048 50 A CA -0.704 51.329 52.037 -0.006 0.000 0.661 50 A CB 0.443 19.439 19.000 -0.007 0.000 1.288 50 A HN 0.141 nan 8.150 nan 0.000 0.424 51 N N 0.452 119.149 118.700 -0.005 0.000 2.415 51 N HA 0.421 5.091 4.740 -0.118 0.000 0.250 51 N C -0.079 175.427 175.510 -0.006 0.000 1.127 51 N CA -0.216 52.831 53.050 -0.005 0.000 0.945 51 N CB 1.249 39.734 38.487 -0.004 0.000 1.196 51 N HN 0.751 nan 8.380 nan 0.000 0.499 52 V N 0.220 120.131 119.914 -0.006 0.000 2.617 52 V HA 0.559 4.609 4.120 -0.118 0.000 0.298 52 V C -0.040 176.051 176.094 -0.006 0.000 1.048 52 V CA -0.572 61.723 62.300 -0.007 0.000 0.964 52 V CB 1.770 33.588 31.823 -0.008 0.000 1.004 52 V HN 0.469 nan 8.190 nan 0.000 0.466 53 K N 2.740 123.136 120.400 -0.007 0.000 2.507 53 K HA 0.605 4.855 4.320 -0.118 0.000 0.251 53 K C -0.348 176.250 176.600 -0.004 0.000 0.943 53 K CA 0.048 56.333 56.287 -0.004 0.000 0.794 53 K CB 1.780 34.279 32.500 -0.003 0.000 1.188 53 K HN 1.175 nan 8.250 nan 0.000 0.428 54 G N 2.410 111.210 108.800 -0.001 0.000 2.389 54 G HA2 0.438 4.328 3.960 -0.118 0.000 0.328 54 G HA3 0.438 4.328 3.960 -0.118 0.000 0.328 54 G C -1.194 173.711 174.900 0.010 0.000 1.133 54 G CA -0.316 44.785 45.100 0.002 0.000 0.891 54 G HN 0.604 nan 8.290 nan 0.000 0.485 55 E N 0.464 120.675 120.200 0.019 0.000 2.278 55 E HA 0.274 4.554 4.350 -0.118 0.000 0.272 55 E C -1.153 175.480 176.600 0.056 0.000 0.890 55 E CA -0.737 55.685 56.400 0.036 0.000 0.770 55 E CB 1.919 31.648 29.700 0.048 0.000 1.212 55 E HN 0.294 nan 8.360 nan 0.000 0.415 56 Q N 4.695 124.524 119.800 0.048 0.000 2.490 56 Q HA 0.175 4.444 4.340 -0.118 0.000 0.226 56 Q C -0.228 175.812 176.000 0.067 0.000 1.132 56 Q CA -0.057 55.776 55.803 0.050 0.000 0.928 56 Q CB 0.044 28.790 28.738 0.012 0.000 1.299 56 Q HN 0.699 nan 8.270 nan 0.000 0.528 57 F N 1.898 121.836 119.950 -0.021 0.000 2.113 57 F HA -0.033 4.490 4.527 -0.007 0.000 0.297 57 F C 0.500 176.288 175.800 -0.019 0.000 1.103 57 F CA 1.279 59.268 58.000 -0.018 0.000 1.248 57 F CB 0.324 39.313 39.000 -0.017 0.000 0.999 57 F HN 0.504 nan 8.300 nan 0.000 0.475 58 S N -1.135 114.567 115.700 0.002 0.000 2.672 58 S HA 0.348 4.747 4.470 -0.118 0.000 0.271 58 S C -1.324 173.272 174.600 -0.007 0.000 1.171 58 S CA -1.029 57.117 58.200 -0.090 0.000 0.817 58 S CB 1.553 64.725 63.200 -0.046 0.000 1.150 58 S HN 0.213 nan 8.310 nan 0.000 0.478 59 N N 0.966 119.648 118.700 -0.030 0.000 2.653 59 N HA 0.436 5.105 4.740 -0.118 0.000 0.261 59 N C -1.230 174.264 175.510 -0.027 0.000 1.216 59 N CA -0.166 52.871 53.050 -0.020 0.000 0.784 59 N CB 1.064 39.538 38.487 -0.022 0.000 1.327 59 N HN 0.958 nan 8.380 nan 0.000 0.539 60 M N 0.404 119.986 119.600 -0.030 0.000 2.682 60 M HA 0.689 5.098 4.480 -0.118 0.000 0.272 60 M C -1.212 175.061 176.300 -0.046 0.000 1.232 60 M CA -0.943 54.337 55.300 -0.034 0.000 0.849 60 M CB 1.502 34.082 32.600 -0.033 0.000 1.695 60 M HN 0.080 nan 8.290 nan 0.000 0.481 61 A N 1.344 124.144 122.820 -0.034 0.000 2.462 61 A HA 0.435 4.685 4.320 -0.118 0.000 0.243 61 A C 1.153 178.707 177.584 -0.050 0.000 1.076 61 A CA 0.169 52.187 52.037 -0.031 0.000 0.773 61 A CB 0.160 19.152 19.000 -0.013 0.000 1.010 61 A HN 1.192 nan 8.150 nan 0.000 0.493 62 S N 1.046 116.711 115.700 -0.060 0.000 2.419 62 S HA -0.185 4.214 4.470 -0.118 0.000 0.235 62 S C 1.355 175.964 174.600 0.016 0.000 1.019 62 S CA 1.371 59.532 58.200 -0.065 0.000 0.982 62 S CB -0.368 62.850 63.200 0.030 0.000 0.789 62 S HN 0.851 nan 8.310 nan 0.000 0.490 63 E N 1.554 121.764 120.200 0.017 0.000 2.409 63 E HA -0.107 4.172 4.350 -0.118 0.000 0.198 63 E C 0.818 177.422 176.600 0.006 0.000 1.024 63 E CA 0.757 57.168 56.400 0.017 0.000 0.861 63 E CB -0.529 29.176 29.700 0.009 0.000 0.788 63 E HN 0.564 nan 8.360 nan 0.000 0.521 64 N N 0.065 118.762 118.700 -0.003 0.000 2.236 64 N HA 0.088 4.758 4.740 -0.118 0.000 0.196 64 N C 0.215 175.723 175.510 -0.005 0.000 1.114 64 N CA -0.043 53.003 53.050 -0.007 0.000 0.859 64 N CB 0.247 38.726 38.487 -0.013 0.000 0.982 64 N HN 0.133 nan 8.380 nan 0.000 0.493 65 M N 1.661 121.261 119.600 0.000 0.000 2.260 65 M HA 0.002 4.412 4.480 -0.118 0.000 0.348 65 M C 0.630 176.937 176.300 0.011 0.000 1.342 65 M CA 0.656 55.966 55.300 0.016 0.000 1.040 65 M CB -0.004 32.630 32.600 0.058 0.000 1.810 65 M HN 0.073 nan 8.290 nan 0.000 0.453 66 T N -0.317 114.236 114.554 -0.002 0.000 2.932 66 T HA 0.614 4.893 4.350 -0.118 0.000 0.289 66 T C 1.222 175.881 174.700 -0.068 0.000 1.039 66 T CA -0.448 61.638 62.100 -0.024 0.000 1.024 66 T CB 1.667 70.524 68.868 -0.017 0.000 1.090 66 T HN 0.711 nan 8.240 nan 0.000 0.496 67 G N 0.760 109.506 108.800 -0.090 0.000 2.469 67 G HA2 -0.217 3.673 3.960 -0.118 0.000 0.219 67 G HA3 -0.217 3.673 3.960 -0.118 0.000 0.219 67 G C 1.002 175.794 174.900 -0.179 0.000 1.150 67 G CA 0.899 45.893 45.100 -0.176 0.000 0.763 67 G HN 0.792 nan 8.290 nan 0.000 0.561 68 D N 0.090 120.442 120.400 -0.080 0.000 2.123 68 D HA -0.092 4.478 4.640 -0.118 0.000 0.196 68 D C 2.736 179.019 176.300 -0.029 0.000 0.992 68 D CA 0.846 54.820 54.000 -0.044 0.000 0.833 68 D CB -0.421 40.370 40.800 -0.015 0.000 0.954 68 D HN 0.250 nan 8.370 nan 0.000 0.455 69 V N 0.480 120.386 119.914 -0.013 0.000 2.453 69 V HA -0.148 3.901 4.120 -0.118 0.000 0.247 69 V C 2.591 178.739 176.094 0.090 0.000 1.048 69 V CA 0.785 63.131 62.300 0.076 0.000 1.049 69 V CB -0.268 31.607 31.823 0.087 0.000 0.672 69 V HN 0.052 nan 8.190 nan 0.000 0.457 70 V N -0.315 119.544 119.914 -0.092 0.000 2.515 70 V HA -0.233 3.816 4.120 -0.118 0.000 0.250 70 V C 2.289 178.180 176.094 -0.338 0.000 1.058 70 V CA 1.669 63.828 62.300 -0.235 0.000 1.064 70 V CB -0.445 31.098 31.823 -0.467 0.000 0.675 70 V HN 0.448 nan 8.190 nan 0.000 0.461 71 L N -0.300 120.713 121.223 -0.350 0.000 2.017 71 L HA -0.216 4.053 4.340 -0.118 0.000 0.208 71 L C 2.669 179.568 176.870 0.048 0.000 1.073 71 L CA 1.876 56.637 54.840 -0.132 0.000 0.745 71 L CB -0.309 41.724 42.059 -0.043 0.000 0.894 71 L HN 0.313 nan 8.230 nan 0.000 0.432 72 K N -0.629 119.828 120.400 0.096 0.000 2.148 72 K HA -0.214 4.035 4.320 -0.118 0.000 0.204 72 K C 1.898 178.614 176.600 0.194 0.000 1.050 72 K CA 1.056 57.468 56.287 0.208 0.000 0.942 72 K CB -0.205 32.477 32.500 0.302 0.000 0.724 72 K HN 0.142 nan 8.250 nan 0.000 0.446 73 L N 1.271 122.501 121.223 0.012 0.000 2.017 73 L HA -0.170 4.099 4.340 -0.118 0.000 0.208 73 L C 1.965 178.713 176.870 -0.202 0.000 1.073 73 L CA 1.836 56.358 54.840 -0.530 0.000 0.745 73 L CB -0.552 41.195 42.059 -0.520 0.000 0.894 73 L HN -0.016 nan 8.230 nan 0.000 0.432 74 S N -0.598 115.099 115.700 -0.004 0.000 2.356 74 S HA -0.238 4.161 4.470 -0.118 0.000 0.223 74 S C 1.827 176.467 174.600 0.066 0.000 1.032 74 S CA 1.581 59.841 58.200 0.100 0.000 1.005 74 S CB -0.404 62.976 63.200 0.300 0.000 0.867 74 S HN 0.596 nan 8.310 nan 0.000 0.449 75 Q N 0.525 120.373 119.800 0.080 0.000 2.124 75 Q HA -0.119 4.151 4.340 -0.118 0.000 0.202 75 Q C 2.357 178.388 176.000 0.052 0.000 0.977 75 Q CA 1.385 57.231 55.803 0.072 0.000 0.850 75 Q CB -0.188 28.603 28.738 0.088 0.000 0.901 75 Q HN 0.401 nan 8.270 nan 0.000 0.429 76 R N 0.557 121.084 120.500 0.046 0.000 2.075 76 R HA -0.099 4.171 4.340 -0.118 0.000 0.232 76 R C 1.946 178.241 176.300 -0.007 0.000 1.126 76 R CA 1.181 57.306 56.100 0.042 0.000 0.963 76 R CB -0.505 29.844 30.300 0.083 0.000 0.858 76 R HN 0.045 nan 8.270 nan 0.000 0.435 77 V N 1.732 121.616 119.914 -0.050 0.000 2.295 77 V HA -0.253 3.797 4.120 -0.118 0.000 0.246 77 V C 2.028 178.113 176.094 -0.014 0.000 1.049 77 V CA 2.090 64.359 62.300 -0.051 0.000 1.024 77 V CB -0.715 31.068 31.823 -0.067 0.000 0.648 77 V HN 0.455 nan 8.190 nan 0.000 0.447 78 N N -0.026 118.677 118.700 0.005 0.000 2.094 78 N HA -0.240 4.429 4.740 -0.118 0.000 0.191 78 N C 1.963 177.479 175.510 0.010 0.000 1.023 78 N CA 1.954 55.011 53.050 0.011 0.000 0.857 78 N CB -0.184 38.316 38.487 0.021 0.000 1.013 78 N HN 0.690 nan 8.380 nan 0.000 0.426 79 E N 0.750 120.958 120.200 0.014 0.000 2.051 79 E HA -0.130 4.149 4.350 -0.118 0.000 0.192 79 E C 2.193 178.799 176.600 0.009 0.000 0.991 79 E CA 0.766 57.176 56.400 0.016 0.000 0.799 79 E CB -0.043 29.673 29.700 0.026 0.000 0.748 79 E HN 0.280 nan 8.360 nan 0.000 0.449 80 L N 0.539 121.765 121.223 0.004 0.000 2.046 80 L HA -0.174 4.095 4.340 -0.118 0.000 0.208 80 L C 2.548 179.416 176.870 -0.004 0.000 1.077 80 L CA 0.827 55.666 54.840 -0.002 0.000 0.747 80 L CB -0.304 41.748 42.059 -0.012 0.000 0.896 80 L HN 0.270 nan 8.230 nan 0.000 0.432 81 L N -0.411 120.809 121.223 -0.006 0.000 2.362 81 L HA -0.112 4.157 4.340 -0.118 0.000 0.219 81 L C 2.501 179.371 176.870 -0.001 0.000 1.134 81 L CA 0.543 55.381 54.840 -0.005 0.000 0.807 81 L CB -0.595 41.462 42.059 -0.004 0.000 0.927 81 L HN 0.227 nan 8.230 nan 0.000 0.447 82 A N -0.135 122.686 122.820 0.001 0.000 2.208 82 A HA 0.027 4.277 4.320 -0.118 0.000 0.209 82 A C 1.076 178.660 177.584 0.001 0.000 1.161 82 A CA 0.095 52.133 52.037 0.002 0.000 0.782 82 A CB -0.177 18.825 19.000 0.004 0.000 0.816 82 A HN 0.268 nan 8.150 nan 0.000 0.477 83 R N 0.256 120.757 120.500 0.001 0.000 2.410 83 R HA 0.261 4.530 4.340 -0.118 0.000 0.288 83 R C -0.301 175.999 176.300 -0.000 0.000 1.051 83 R CA -0.471 55.629 56.100 0.001 0.000 1.021 83 R CB 0.549 30.850 30.300 0.001 0.000 1.032 83 R HN 0.119 nan 8.270 nan 0.000 0.481 84 D N 1.375 121.775 120.400 -0.000 0.000 2.144 84 D HA -0.155 4.414 4.640 -0.118 0.000 0.199 84 D C 0.857 177.156 176.300 -0.001 0.000 0.984 84 D CA 1.447 55.446 54.000 -0.001 0.000 0.834 84 D CB -0.074 40.726 40.800 -0.000 0.000 0.955 84 D HN 0.606 nan 8.370 nan 0.000 0.465 85 D N -0.176 120.223 120.400 -0.001 0.000 2.323 85 D HA -0.020 4.549 4.640 -0.118 0.000 0.239 85 D C -0.266 176.033 176.300 -0.003 0.000 1.129 85 D CA -0.030 53.969 54.000 -0.001 0.000 0.865 85 D CB -0.110 40.689 40.800 -0.001 0.000 0.913 85 D HN -0.051 nan 8.370 nan 0.000 0.517 86 V N 1.154 121.066 119.914 -0.003 0.000 2.409 86 V HA 0.135 4.185 4.120 -0.118 0.000 0.290 86 V C 0.126 176.217 176.094 -0.006 0.000 1.017 86 V CA -0.710 61.587 62.300 -0.006 0.000 0.841 86 V CB 1.886 33.705 31.823 -0.007 0.000 1.003 86 V HN -0.051 nan 8.190 nan 0.000 0.426 87 D N 3.328 123.724 120.400 -0.006 0.000 2.327 87 D HA 0.254 4.823 4.640 -0.118 0.000 0.205 87 D C 0.869 177.166 176.300 -0.004 0.000 0.989 87 D CA 1.145 55.143 54.000 -0.003 0.000 0.873 87 D CB 1.447 42.246 40.800 -0.002 0.000 0.955 87 D HN 0.720 nan 8.370 nan 0.000 0.515 88 G N -0.531 108.263 108.800 -0.009 0.000 2.523 88 G HA2 0.447 4.337 3.960 -0.118 0.000 0.291 88 G HA3 0.447 4.337 3.960 -0.118 0.000 0.291 88 G C -1.845 173.039 174.900 -0.028 0.000 1.450 88 G CA -0.469 44.623 45.100 -0.013 0.000 0.790 88 G HN -0.064 nan 8.290 nan 0.000 0.496 89 V N -0.299 119.588 119.914 -0.044 0.000 2.789 89 V HA 0.697 4.747 4.120 -0.118 0.000 0.311 89 V C -0.499 175.532 176.094 -0.106 0.000 1.073 89 V CA -0.730 61.524 62.300 -0.076 0.000 0.921 89 V CB 1.953 33.717 31.823 -0.099 0.000 1.009 89 V HN 0.693 nan 8.190 nan 0.000 0.426 90 V N 5.601 125.446 119.914 -0.115 0.000 2.448 90 V HA 0.549 4.598 4.120 -0.118 0.000 0.295 90 V C -0.434 175.542 176.094 -0.196 0.000 1.025 90 V CA -0.388 61.832 62.300 -0.132 0.000 0.859 90 V CB 1.814 33.593 31.823 -0.074 0.000 0.988 90 V HN 0.678 nan 8.190 nan 0.000 0.431 91 I N 4.380 124.757 120.570 -0.321 0.000 2.382 91 I HA 0.343 4.442 4.170 -0.118 0.000 0.286 91 I C 0.479 176.497 176.117 -0.164 0.000 1.002 91 I CA -0.392 60.683 61.300 -0.376 0.000 1.135 91 I CB 2.100 39.553 38.000 -0.911 0.000 1.288 91 I HN 0.675 nan 8.210 nan 0.000 0.448 92 T N 2.350 116.879 114.554 -0.042 0.000 2.832 92 T HA 0.352 4.632 4.350 -0.118 0.000 0.296 92 T C -0.399 174.393 174.700 0.154 0.000 0.968 92 T CA -0.321 61.810 62.100 0.051 0.000 1.107 92 T CB 1.091 69.977 68.868 0.030 0.000 0.916 92 T HN 0.544 nan 8.240 nan 0.000 0.517 93 H N 0.824 119.946 119.070 0.088 0.000 3.037 93 H HA 0.474 4.960 4.556 -0.118 0.000 0.355 93 H C 0.245 175.639 175.328 0.110 0.000 1.263 93 H CA -0.376 55.753 56.048 0.135 0.000 1.129 93 H CB 1.810 31.740 29.762 0.280 0.000 1.861 93 H HN 1.006 nan 8.280 nan 0.000 0.546 94 G N 0.339 109.225 108.800 0.144 0.000 2.544 94 G HA2 0.145 4.035 3.960 -0.118 0.000 0.242 94 G HA3 0.145 4.035 3.960 -0.118 0.000 0.242 94 G C 1.113 176.221 174.900 0.346 0.000 1.247 94 G CA 0.316 45.526 45.100 0.183 0.000 0.840 94 G HN 0.675 nan 8.290 nan 0.000 0.578 95 T N -1.344 113.373 114.554 0.271 0.000 2.942 95 T HA -0.085 4.194 4.350 -0.118 0.000 0.265 95 T C 1.508 176.407 174.700 0.332 0.000 1.062 95 T CA 1.472 63.802 62.100 0.383 0.000 1.139 95 T CB -0.104 69.005 68.868 0.401 0.000 0.883 95 T HN 0.359 nan 8.240 nan 0.000 0.468 96 D N 2.460 122.980 120.400 0.199 0.000 2.133 96 D HA -0.085 4.484 4.640 -0.118 0.000 0.195 96 D C 2.037 178.413 176.300 0.127 0.000 0.997 96 D CA 2.148 56.222 54.000 0.123 0.000 0.840 96 D CB -0.442 40.404 40.800 0.078 0.000 0.947 96 D HN 0.732 nan 8.370 nan 0.000 0.452 97 T N -2.758 111.906 114.554 0.183 0.000 3.231 97 T HA 0.196 4.475 4.350 -0.118 0.000 0.292 97 T C 1.431 176.164 174.700 0.054 0.000 1.001 97 T CA -0.191 61.989 62.100 0.132 0.000 0.920 97 T CB 0.138 69.089 68.868 0.139 0.000 1.140 97 T HN -0.069 nan 8.240 nan 0.000 0.525 98 V N 2.668 122.590 119.914 0.013 0.000 2.469 98 V HA -0.200 3.850 4.120 -0.118 0.000 0.251 98 V C 2.583 178.419 176.094 -0.430 0.000 1.064 98 V CA 2.695 64.720 62.300 -0.459 0.000 1.066 98 V CB -0.437 31.238 31.823 -0.247 0.000 0.667 98 V HN 0.818 nan 8.190 nan 0.000 0.461 99 E N -0.785 119.324 120.200 -0.151 0.000 2.204 99 E HA -0.282 3.997 4.350 -0.118 0.000 0.195 99 E C 1.870 178.264 176.600 -0.344 0.000 0.990 99 E CA 1.716 58.003 56.400 -0.188 0.000 0.821 99 E CB -0.344 29.339 29.700 -0.028 0.000 0.750 99 E HN 0.763 nan 8.360 nan 0.000 0.477 100 E N 0.969 121.013 120.200 -0.260 0.000 2.033 100 E HA -0.061 4.218 4.350 -0.118 0.000 0.189 100 E C 2.265 178.783 176.600 -0.137 0.000 0.979 100 E CA 1.178 57.472 56.400 -0.178 0.000 0.802 100 E CB 0.076 29.726 29.700 -0.084 0.000 0.763 100 E HN 0.145 nan 8.360 nan 0.000 0.449 101 S N 0.823 116.381 115.700 -0.236 0.000 2.368 101 S HA -0.178 4.222 4.470 -0.118 0.000 0.225 101 S C 2.114 176.465 174.600 -0.414 0.000 1.030 101 S CA 1.034 59.094 58.200 -0.233 0.000 0.999 101 S CB -0.235 62.832 63.200 -0.221 0.000 0.844 101 S HN 0.371 nan 8.310 nan 0.000 0.459 102 A N 0.450 122.724 122.820 -0.911 0.000 1.902 102 A HA -0.125 4.124 4.320 -0.118 0.000 0.217 102 A C 1.996 179.469 177.584 -0.185 0.000 1.181 102 A CA 1.543 53.012 52.037 -0.947 0.000 0.623 102 A CB -0.908 17.525 19.000 -0.945 0.000 0.818 102 A HN 0.558 nan 8.150 nan 0.000 0.443 103 Y N -1.001 119.153 120.300 -0.242 0.000 2.293 103 Y HA -0.115 4.364 4.550 -0.117 0.000 0.291 103 Y C 1.858 177.764 175.900 0.010 0.000 1.137 103 Y CA 0.897 58.947 58.100 -0.083 0.000 1.202 103 Y CB -0.587 37.809 38.460 -0.106 0.000 0.990 103 Y HN 0.356 nan 8.280 nan 0.000 0.537 104 F N -0.381 119.469 119.950 -0.168 0.000 2.102 104 F HA -0.196 4.263 4.527 -0.114 0.000 0.298 104 F C 1.830 177.549 175.800 -0.135 0.000 1.105 104 F CA 1.555 59.428 58.000 -0.213 0.000 1.239 104 F CB -0.517 38.407 39.000 -0.127 0.000 0.991 104 F HN 0.014 nan 8.300 nan 0.000 0.474 105 L N -0.255 121.098 121.223 0.217 0.000 2.141 105 L HA -0.189 4.080 4.340 -0.118 0.000 0.209 105 L C 2.311 179.233 176.870 0.086 0.000 1.094 105 L CA 1.713 56.666 54.840 0.187 0.000 0.763 105 L CB -1.249 41.001 42.059 0.319 0.000 0.908 105 L HN 0.243 nan 8.230 nan 0.000 0.437 106 H N -0.581 118.473 119.070 -0.027 0.000 2.422 106 H HA -0.123 4.361 4.556 -0.119 0.000 0.298 106 H C 1.818 177.111 175.328 -0.059 0.000 1.098 106 H CA 1.684 57.720 56.048 -0.020 0.000 1.315 106 H CB 0.073 29.858 29.762 0.038 0.000 1.382 106 H HN 0.277 nan 8.280 nan 0.000 0.523 107 L N -0.702 120.387 121.223 -0.224 0.000 2.585 107 L HA 0.114 4.384 4.340 -0.118 0.000 0.226 107 L C 1.498 178.235 176.870 -0.222 0.000 1.113 107 L CA 0.989 55.659 54.840 -0.283 0.000 0.876 107 L CB 0.310 42.008 42.059 -0.602 0.000 1.072 107 L HN 0.432 nan 8.230 nan 0.000 0.468 108 T N -5.375 109.043 114.554 -0.228 0.000 3.016 108 T HA 0.207 4.486 4.350 -0.118 0.000 0.271 108 T C 0.432 175.104 174.700 -0.048 0.000 0.968 108 T CA -0.119 61.885 62.100 -0.159 0.000 0.891 108 T CB 0.197 68.905 68.868 -0.267 0.000 1.149 108 T HN -0.132 nan 8.240 nan 0.000 0.524 109 V N 3.585 123.488 119.914 -0.019 0.000 2.389 109 V HA 0.322 4.371 4.120 -0.118 0.000 0.264 109 V C 0.218 176.313 176.094 0.001 0.000 1.049 109 V CA -0.582 61.725 62.300 0.011 0.000 0.932 109 V CB 0.693 32.538 31.823 0.037 0.000 1.011 109 V HN 0.267 nan 8.190 nan 0.000 0.475 110 K N 3.551 123.949 120.400 -0.002 0.000 2.751 110 K HA 0.338 4.588 4.320 -0.118 0.000 0.252 110 K C 0.061 176.660 176.600 -0.002 0.000 1.277 110 K CA 0.169 56.452 56.287 -0.008 0.000 1.226 110 K CB 0.524 33.016 32.500 -0.014 0.000 1.658 110 K HN 0.603 nan 8.250 nan 0.000 0.303 111 S N 0.045 115.749 115.700 0.007 0.000 2.550 111 S HA 0.276 4.675 4.470 -0.118 0.000 0.270 111 S C -0.440 174.172 174.600 0.020 0.000 1.145 111 S CA -0.634 57.571 58.200 0.008 0.000 0.852 111 S CB 1.270 64.475 63.200 0.007 0.000 1.119 111 S HN 0.251 nan 8.310 nan 0.000 0.465 112 D N 1.698 122.108 120.400 0.016 0.000 2.350 112 D HA 0.149 4.718 4.640 -0.118 0.000 0.213 112 D C -0.034 176.277 176.300 0.018 0.000 1.031 112 D CA 0.338 54.353 54.000 0.024 0.000 0.861 112 D CB 0.319 41.127 40.800 0.014 0.000 0.926 112 D HN 0.444 nan 8.370 nan 0.000 0.520 113 K N 1.782 122.189 120.400 0.012 0.000 2.382 113 K HA 0.153 4.403 4.320 -0.118 0.000 0.275 113 K C -2.478 174.130 176.600 0.013 0.000 1.009 113 K CA -1.332 54.960 56.287 0.008 0.000 0.970 113 K CB 0.276 32.778 32.500 0.003 0.000 0.934 113 K HN -0.133 nan 8.250 nan 0.000 0.479 114 P HA -0.021 nan 4.420 nan 0.000 0.264 114 P C -1.039 176.269 177.300 0.013 0.000 1.193 114 P CA -0.041 63.072 63.100 0.022 0.000 0.763 114 P CB 0.554 32.272 31.700 0.030 0.000 0.810 115 V N 5.276 125.208 119.914 0.030 0.000 2.349 115 V HA 0.233 4.282 4.120 -0.118 0.000 0.284 115 V C -0.133 175.990 176.094 0.049 0.000 1.014 115 V CA -0.505 61.803 62.300 0.015 0.000 0.826 115 V CB 1.922 33.780 31.823 0.058 0.000 1.009 115 V HN 0.197 nan 8.190 nan 0.000 0.431 116 V N 5.739 125.643 119.914 -0.016 0.000 2.350 116 V HA 0.474 4.524 4.120 -0.118 0.000 0.285 116 V C -0.399 175.676 176.094 -0.031 0.000 1.014 116 V CA -0.529 61.786 62.300 0.026 0.000 0.831 116 V CB 1.302 33.132 31.823 0.013 0.000 1.000 116 V HN 0.619 nan 8.190 nan 0.000 0.433 117 F N 3.807 123.723 119.950 -0.057 0.000 2.412 117 F HA 0.575 5.032 4.527 -0.116 0.000 0.348 117 F C 0.326 176.071 175.800 -0.091 0.000 1.102 117 F CA 0.071 58.024 58.000 -0.077 0.000 1.196 117 F CB 1.614 40.534 39.000 -0.132 0.000 1.144 117 F HN 0.303 nan 8.300 nan 0.000 0.541 118 V N 2.755 122.717 119.914 0.080 0.000 2.962 118 V HA 0.953 5.002 4.120 -0.118 0.000 0.313 118 V C -1.042 175.080 176.094 0.047 0.000 1.099 118 V CA -0.391 61.922 62.300 0.021 0.000 0.971 118 V CB 1.742 33.564 31.823 -0.001 0.000 1.028 118 V HN 0.997 nan 8.190 nan 0.000 0.430 119 A N 3.958 126.786 122.820 0.012 0.000 2.568 119 A HA 1.070 5.319 4.320 -0.118 0.000 0.291 119 A C -0.940 176.680 177.584 0.060 0.000 1.159 119 A CA -0.264 51.809 52.037 0.059 0.000 0.679 119 A CB 1.657 20.703 19.000 0.076 0.000 1.285 119 A HN 2.266 nan 8.150 nan 0.000 0.428 120 A N -0.436 122.439 122.820 0.093 0.000 2.459 120 A HA 0.602 4.851 4.320 -0.118 0.000 0.296 120 A C 0.001 177.650 177.584 0.108 0.000 1.039 120 A CA -0.437 51.652 52.037 0.086 0.000 0.698 120 A CB 0.978 20.013 19.000 0.058 0.000 1.261 120 A HN 0.699 nan 8.150 nan 0.000 0.405 121 M N 0.699 120.366 119.600 0.111 0.000 2.506 121 M HA 0.123 4.532 4.480 -0.118 0.000 0.260 121 M C 0.723 177.060 176.300 0.063 0.000 1.104 121 M CA 1.132 56.492 55.300 0.100 0.000 1.112 121 M CB -0.695 31.965 32.600 0.100 0.000 1.401 121 M HN 0.690 nan 8.290 nan 0.000 0.473 122 R N 0.669 121.201 120.500 0.052 0.000 2.664 122 R HA 0.415 4.684 4.340 -0.118 0.000 0.286 122 R C -2.260 174.060 176.300 0.033 0.000 0.967 122 R CA -1.669 54.453 56.100 0.037 0.000 0.933 122 R CB 1.112 31.430 30.300 0.029 0.000 1.146 122 R HN -0.022 nan 8.270 nan 0.000 0.468 123 P HA -0.018 nan 4.420 nan 0.000 0.269 123 P C -0.008 177.304 177.300 0.020 0.000 1.215 123 P CA 0.091 63.204 63.100 0.023 0.000 0.780 123 P CB 0.853 32.563 31.700 0.017 0.000 0.898 124 A N 2.706 125.536 122.820 0.018 0.000 1.986 124 A HA -0.172 4.077 4.320 -0.118 0.000 0.220 124 A C 1.801 179.392 177.584 0.012 0.000 1.171 124 A CA 2.422 54.468 52.037 0.015 0.000 0.640 124 A CB -1.763 17.245 19.000 0.013 0.000 0.811 124 A HN 0.694 nan 8.150 nan 0.000 0.451 125 T N -2.902 111.659 114.554 0.010 0.000 3.107 125 T HA 0.588 4.867 4.350 -0.118 0.000 0.249 125 T C 0.635 175.340 174.700 0.008 0.000 1.096 125 T CA 0.353 62.458 62.100 0.008 0.000 1.012 125 T CB -0.337 68.535 68.868 0.006 0.000 0.977 125 T HN 0.595 nan 8.240 nan 0.000 0.527 126 A N 1.392 124.218 122.820 0.010 0.000 2.304 126 A HA 0.646 4.895 4.320 -0.118 0.000 0.271 126 A C 0.350 177.939 177.584 0.009 0.000 1.091 126 A CA -0.835 51.208 52.037 0.010 0.000 0.812 126 A CB 0.021 19.028 19.000 0.013 0.000 1.056 126 A HN 0.564 nan 8.150 nan 0.000 0.489 127 I N 1.036 121.610 120.570 0.008 0.000 2.648 127 I HA 0.026 4.125 4.170 -0.118 0.000 0.284 127 I C 0.751 176.873 176.117 0.009 0.000 1.153 127 I CA 0.635 61.939 61.300 0.007 0.000 1.426 127 I CB 0.359 38.363 38.000 0.006 0.000 1.381 127 I HN 0.785 nan 8.210 nan 0.000 0.571 128 S N 3.484 119.189 115.700 0.008 0.000 3.641 128 S HA -0.188 4.212 4.470 -0.118 0.000 0.346 128 S C 0.410 175.017 174.600 0.012 0.000 1.074 128 S CA 0.391 58.596 58.200 0.009 0.000 1.026 128 S CB -1.208 61.997 63.200 0.009 0.000 0.908 128 S HN 0.906 nan 8.310 nan 0.000 0.479 129 A N 1.429 124.257 122.820 0.013 0.000 2.540 129 A HA 0.329 4.578 4.320 -0.118 0.000 0.239 129 A C 1.309 178.904 177.584 0.017 0.000 1.061 129 A CA 0.387 52.434 52.037 0.017 0.000 0.758 129 A CB 0.254 19.264 19.000 0.016 0.000 0.991 129 A HN 0.577 nan 8.150 nan 0.000 0.502 130 D N 2.630 123.045 120.400 0.024 0.000 2.305 130 D HA -0.030 4.539 4.640 -0.118 0.000 0.206 130 D C 1.544 177.857 176.300 0.021 0.000 0.974 130 D CA 0.997 55.011 54.000 0.024 0.000 0.871 130 D CB -0.807 40.013 40.800 0.034 0.000 0.947 130 D HN 0.575 nan 8.370 nan 0.000 0.516 131 G N 2.171 110.985 108.800 0.024 0.000 2.513 131 G HA2 -0.253 3.636 3.960 -0.118 0.000 0.219 131 G HA3 -0.253 3.636 3.960 -0.118 0.000 0.219 131 G C -0.565 174.342 174.900 0.012 0.000 1.160 131 G CA 0.973 46.086 45.100 0.021 0.000 0.767 131 G HN 0.348 nan 8.290 nan 0.000 0.571 132 P HA -0.127 nan 4.420 nan 0.000 0.214 132 P C 2.043 179.344 177.300 0.001 0.000 1.163 132 P CA 1.466 64.569 63.100 0.005 0.000 0.883 132 P CB -0.120 31.583 31.700 0.005 0.000 0.788 133 M N -0.652 118.948 119.600 0.001 0.000 2.175 133 M HA -0.141 4.269 4.480 -0.118 0.000 0.264 133 M C 1.567 177.863 176.300 -0.007 0.000 1.063 133 M CA 1.868 57.166 55.300 -0.003 0.000 1.119 133 M CB -1.360 31.238 32.600 -0.003 0.000 1.377 133 M HN -0.129 nan 8.290 nan 0.000 0.415 134 N N -0.390 118.308 118.700 -0.003 0.000 2.069 134 N HA -0.198 4.471 4.740 -0.118 0.000 0.191 134 N C 1.577 177.080 175.510 -0.011 0.000 1.031 134 N CA 1.473 54.517 53.050 -0.009 0.000 0.852 134 N CB -0.376 38.111 38.487 0.000 0.000 1.018 134 N HN 0.293 nan 8.380 nan 0.000 0.423 135 L N 1.315 122.535 121.223 -0.005 0.000 2.046 135 L HA -0.101 4.169 4.340 -0.118 0.000 0.208 135 L C 1.949 178.813 176.870 -0.011 0.000 1.077 135 L CA 1.376 56.212 54.840 -0.008 0.000 0.747 135 L CB -0.686 41.370 42.059 -0.004 0.000 0.896 135 L HN 0.242 nan 8.230 nan 0.000 0.432 136 L N -0.187 121.030 121.223 -0.010 0.000 2.012 136 L HA -0.251 4.018 4.340 -0.118 0.000 0.210 136 L C 2.558 179.418 176.870 -0.016 0.000 1.073 136 L CA 2.102 56.935 54.840 -0.012 0.000 0.748 136 L CB -0.977 41.076 42.059 -0.010 0.000 0.891 136 L HN 0.491 nan 8.230 nan 0.000 0.431 137 E N -0.749 119.439 120.200 -0.020 0.000 2.106 137 E HA -0.175 4.105 4.350 -0.118 0.000 0.192 137 E C 2.167 178.752 176.600 -0.025 0.000 0.984 137 E CA 1.094 57.477 56.400 -0.027 0.000 0.806 137 E CB -0.066 29.613 29.700 -0.035 0.000 0.750 137 E HN 0.539 nan 8.360 nan 0.000 0.458 138 A N 0.899 123.706 122.820 -0.020 0.000 1.902 138 A HA -0.145 4.104 4.320 -0.118 0.000 0.217 138 A C 2.477 180.054 177.584 -0.013 0.000 1.181 138 A CA 1.157 53.185 52.037 -0.016 0.000 0.623 138 A CB -0.578 18.411 19.000 -0.018 0.000 0.818 138 A HN 0.117 nan 8.150 nan 0.000 0.443 139 V N -0.027 119.878 119.914 -0.015 0.000 2.358 139 V HA -0.221 3.828 4.120 -0.118 0.000 0.246 139 V C 2.629 178.718 176.094 -0.009 0.000 1.047 139 V CA 2.157 64.449 62.300 -0.013 0.000 1.035 139 V CB -0.801 31.014 31.823 -0.013 0.000 0.658 139 V HN 0.682 nan 8.190 nan 0.000 0.452 140 R N -0.019 120.474 120.500 -0.012 0.000 2.081 140 R HA -0.142 4.127 4.340 -0.118 0.000 0.235 140 R C 2.203 178.501 176.300 -0.003 0.000 1.131 140 R CA 1.784 57.876 56.100 -0.014 0.000 0.960 140 R CB -0.317 29.967 30.300 -0.026 0.000 0.856 140 R HN 0.380 nan 8.270 nan 0.000 0.436 141 V N 1.034 120.948 119.914 -0.000 0.000 2.358 141 V HA -0.190 3.860 4.120 -0.118 0.000 0.246 141 V C 2.463 178.591 176.094 0.056 0.000 1.047 141 V CA 1.880 64.200 62.300 0.034 0.000 1.035 141 V CB -0.649 31.195 31.823 0.034 0.000 0.658 141 V HN 0.560 nan 8.190 nan 0.000 0.452 142 A N 0.211 123.048 122.820 0.029 0.000 2.019 142 A HA -0.041 4.208 4.320 -0.118 0.000 0.219 142 A C 2.203 179.798 177.584 0.019 0.000 1.164 142 A CA 1.768 53.818 52.037 0.021 0.000 0.644 142 A CB -0.732 18.267 19.000 -0.002 0.000 0.805 142 A HN 0.568 nan 8.150 nan 0.000 0.449 143 G N -1.455 107.354 108.800 0.015 0.000 3.088 143 G HA2 0.106 3.995 3.960 -0.118 0.000 0.217 143 G HA3 0.106 3.995 3.960 -0.118 0.000 0.217 143 G C 0.170 175.082 174.900 0.019 0.000 1.159 143 G CA 0.229 45.336 45.100 0.012 0.000 0.760 143 G HN 0.417 nan 8.290 nan 0.000 0.550 144 D N 0.544 120.965 120.400 0.036 0.000 2.317 144 D HA 0.177 4.746 4.640 -0.118 0.000 0.252 144 D C 0.939 177.270 176.300 0.052 0.000 1.174 144 D CA -0.297 53.732 54.000 0.048 0.000 0.866 144 D CB 1.278 42.124 40.800 0.077 0.000 1.127 144 D HN -0.171 nan 8.370 nan 0.000 0.467 145 K N 2.177 122.597 120.400 0.033 0.000 2.160 145 K HA -0.209 4.040 4.320 -0.118 0.000 0.206 145 K C 1.704 178.316 176.600 0.020 0.000 1.047 145 K CA 0.988 57.288 56.287 0.020 0.000 0.930 145 K CB -0.174 32.334 32.500 0.012 0.000 0.720 145 K HN 0.506 nan 8.250 nan 0.000 0.450 146 Q N 0.007 119.835 119.800 0.047 0.000 2.437 146 Q HA -0.017 4.252 4.340 -0.118 0.000 0.210 146 Q C 0.703 176.674 176.000 -0.048 0.000 0.972 146 Q CA 0.894 56.719 55.803 0.038 0.000 0.903 146 Q CB 0.138 28.959 28.738 0.138 0.000 0.967 146 Q HN 0.192 nan 8.270 nan 0.000 0.486 147 S N 0.029 115.749 115.700 0.033 0.000 2.593 147 S HA 0.118 4.517 4.470 -0.118 0.000 0.217 147 S C 0.088 174.650 174.600 -0.064 0.000 0.966 147 S CA -0.131 58.063 58.200 -0.010 0.000 0.914 147 S CB 0.101 63.396 63.200 0.158 0.000 0.776 147 S HN 0.302 nan 8.310 nan 0.000 0.523 148 R N 0.841 121.311 120.500 -0.051 0.000 2.643 148 R HA 0.338 4.608 4.340 -0.118 0.000 0.270 148 R C 1.206 177.483 176.300 -0.039 0.000 1.061 148 R CA 0.556 56.637 56.100 -0.031 0.000 1.107 148 R CB -0.032 30.258 30.300 -0.018 0.000 0.999 148 R HN 0.265 nan 8.270 nan 0.000 0.460 149 G N 1.880 110.682 108.800 0.003 0.000 2.283 149 G HA2 -0.339 3.550 3.960 -0.118 0.000 0.280 149 G HA3 -0.339 3.550 3.960 -0.118 0.000 0.280 149 G C 0.531 175.477 174.900 0.075 0.000 1.029 149 G CA 0.468 45.599 45.100 0.052 0.000 0.840 149 G HN 0.679 nan 8.290 nan 0.000 0.505 150 R N -0.298 120.198 120.500 -0.007 0.000 2.397 150 R HA 0.457 4.726 4.340 -0.118 0.000 0.241 150 R C 1.460 177.629 176.300 -0.219 0.000 0.914 150 R CA 0.435 56.495 56.100 -0.065 0.000 1.071 150 R CB 0.516 30.746 30.300 -0.116 0.000 1.116 150 R HN 1.466 nan 8.270 nan 0.000 0.524 151 G N 0.708 109.308 108.800 -0.334 0.000 2.795 151 G HA2 -0.241 3.648 3.960 -0.118 0.000 0.664 151 G HA3 -0.241 3.648 3.960 -0.118 0.000 0.664 151 G C -0.368 174.532 174.900 0.000 0.000 1.381 151 G CA -0.832 43.975 45.100 -0.488 0.000 0.853 151 G HN -0.002 nan 8.290 nan 0.000 0.545 152 V N 1.212 121.292 119.914 0.276 0.000 2.740 152 V HA 0.467 4.516 4.120 -0.118 0.000 0.303 152 V C 1.146 177.300 176.094 0.100 0.000 1.054 152 V CA 0.781 63.205 62.300 0.206 0.000 1.106 152 V CB 1.057 33.045 31.823 0.276 0.000 0.957 152 V HN 0.690 nan 8.190 nan 0.000 0.486 153 M N 4.144 123.816 119.600 0.120 0.000 2.662 153 M HA 0.629 5.038 4.480 -0.118 0.000 0.310 153 M C -1.176 175.181 176.300 0.095 0.000 1.204 153 M CA -0.777 54.574 55.300 0.085 0.000 0.891 153 M CB 2.411 35.071 32.600 0.099 0.000 1.732 153 M HN 0.302 nan 8.290 nan 0.000 0.467 154 V N 2.354 122.284 119.914 0.027 0.000 2.443 154 V HA 0.466 4.515 4.120 -0.118 0.000 0.293 154 V C -0.812 175.244 176.094 -0.063 0.000 1.021 154 V CA -0.740 61.533 62.300 -0.045 0.000 0.848 154 V CB 1.794 33.505 31.823 -0.188 0.000 0.998 154 V HN 0.612 nan 8.190 nan 0.000 0.424 155 V N 6.667 126.547 119.914 -0.058 0.000 2.459 155 V HA 0.696 4.746 4.120 -0.118 0.000 0.295 155 V C -0.293 175.745 176.094 -0.092 0.000 1.029 155 V CA -0.506 61.756 62.300 -0.064 0.000 0.874 155 V CB 1.696 33.500 31.823 -0.031 0.000 0.985 155 V HN 0.792 nan 8.190 nan 0.000 0.438 156 I N 3.765 124.279 120.570 -0.093 0.000 2.714 156 I HA 0.343 4.442 4.170 -0.118 0.000 0.290 156 I C -0.240 175.852 176.117 -0.041 0.000 1.663 156 I CA -0.366 60.899 61.300 -0.059 0.000 1.011 156 I CB 1.752 39.706 38.000 -0.077 0.000 1.462 156 I HN 0.703 nan 8.210 nan 0.000 0.476 157 N N 4.832 123.523 118.700 -0.016 0.000 2.725 157 N HA -0.201 4.469 4.740 -0.118 0.000 0.251 157 N C -0.125 175.339 175.510 -0.078 0.000 1.031 157 N CA 1.645 54.683 53.050 -0.020 0.000 0.720 157 N CB -0.815 37.685 38.487 0.022 0.000 0.930 157 N HN 0.854 nan 8.380 nan 0.000 0.543 158 D N -2.927 117.424 120.400 -0.082 0.000 3.077 158 D HA -0.233 4.337 4.640 -0.118 0.000 0.217 158 D C -0.464 175.725 176.300 -0.185 0.000 1.162 158 D CA 1.215 55.152 54.000 -0.104 0.000 0.943 158 D CB -0.576 40.175 40.800 -0.082 0.000 1.122 158 D HN 0.561 nan 8.370 nan 0.000 0.413 159 R N 0.096 120.442 120.500 -0.256 0.000 2.711 159 R HA 0.698 4.967 4.340 -0.118 0.000 0.284 159 R C 0.341 176.501 176.300 -0.234 0.000 0.968 159 R CA -0.750 55.082 56.100 -0.446 0.000 0.924 159 R CB 1.270 30.951 30.300 -1.032 0.000 1.162 159 R HN 0.054 nan 8.270 nan 0.000 0.465 160 I N 1.217 121.706 120.570 -0.134 0.000 2.359 160 I HA 0.359 4.458 4.170 -0.118 0.000 0.284 160 I C 0.540 176.765 176.117 0.180 0.000 1.018 160 I CA -0.580 60.737 61.300 0.028 0.000 1.173 160 I CB 1.925 39.958 38.000 0.055 0.000 1.326 160 I HN 0.570 nan 8.210 nan 0.000 0.462 161 G N 3.289 112.200 108.800 0.184 0.000 2.400 161 G HA2 0.398 4.288 3.960 -0.118 0.000 0.333 161 G HA3 0.398 4.288 3.960 -0.118 0.000 0.333 161 G C -0.557 174.411 174.900 0.112 0.000 1.143 161 G CA -0.384 44.865 45.100 0.249 0.000 0.914 161 G HN 0.478 nan 8.290 nan 0.000 0.480 162 S N 0.546 116.294 115.700 0.081 0.000 2.548 162 S HA 0.397 4.796 4.470 -0.118 0.000 0.277 162 S C 1.728 176.223 174.600 -0.174 0.000 1.315 162 S CA 0.196 58.349 58.200 -0.080 0.000 1.050 162 S CB 0.991 64.091 63.200 -0.166 0.000 0.918 162 S HN 1.105 nan 8.310 nan 0.000 0.497 163 A N 4.676 127.325 122.820 -0.284 0.000 2.024 163 A HA -0.105 4.145 4.320 -0.118 0.000 0.220 163 A C 2.063 179.490 177.584 -0.262 0.000 1.164 163 A CA 1.856 53.748 52.037 -0.240 0.000 0.643 163 A CB -0.552 18.313 19.000 -0.225 0.000 0.806 163 A HN 0.871 nan 8.150 nan 0.000 0.451 164 R N -1.894 118.250 120.500 -0.593 0.000 2.153 164 R HA -0.031 4.238 4.340 -0.118 0.000 0.218 164 R C 1.156 177.052 176.300 -0.674 0.000 1.072 164 R CA 1.597 57.271 56.100 -0.711 0.000 0.990 164 R CB -0.432 29.460 30.300 -0.681 0.000 0.889 164 R HN 0.539 nan 8.270 nan 0.000 0.452 165 Y N -1.199 118.909 120.300 -0.320 0.000 2.607 165 Y HA 0.334 4.814 4.550 -0.117 0.000 0.276 165 Y C 0.568 176.343 175.900 -0.210 0.000 1.117 165 Y CA -1.448 56.476 58.100 -0.292 0.000 1.273 165 Y CB -0.371 37.987 38.460 -0.170 0.000 1.282 165 Y HN -0.088 nan 8.280 nan 0.000 0.514 166 I N 0.774 121.391 120.570 0.079 0.000 2.813 166 I HA 0.216 4.315 4.170 -0.118 0.000 0.287 166 I C 0.469 176.727 176.117 0.235 0.000 1.196 166 I CA 0.859 62.257 61.300 0.162 0.000 1.421 166 I CB 0.585 38.702 38.000 0.195 0.000 1.365 166 I HN 0.143 nan 8.210 nan 0.000 0.591 167 T N 6.090 120.804 114.554 0.266 0.000 2.885 167 T HA 0.273 4.552 4.350 -0.118 0.000 0.322 167 T C -1.056 173.655 174.700 0.019 0.000 1.387 167 T CA -0.975 61.259 62.100 0.223 0.000 1.041 167 T CB 0.778 69.728 68.868 0.137 0.000 1.287 167 T HN 0.636 nan 8.240 nan 0.000 0.491 168 K N 2.437 122.714 120.400 -0.205 0.000 2.315 168 K HA 0.286 4.536 4.320 -0.118 0.000 0.291 168 K C 1.384 177.808 176.600 -0.293 0.000 1.074 168 K CA 0.250 56.146 56.287 -0.652 0.000 0.936 168 K CB 0.278 32.431 32.500 -0.579 0.000 1.049 168 K HN 0.741 nan 8.250 nan 0.000 0.471 169 T N 0.564 114.968 114.554 -0.249 0.000 3.057 169 T HA 0.034 4.313 4.350 -0.118 0.000 0.254 169 T C 0.568 175.201 174.700 -0.112 0.000 1.094 169 T CA -0.037 61.987 62.100 -0.128 0.000 1.088 169 T CB 0.068 68.888 68.868 -0.080 0.000 0.934 169 T HN 0.408 nan 8.240 nan 0.000 0.497 170 N N -0.001 118.612 118.700 -0.145 0.000 2.258 170 N HA 0.564 5.233 4.740 -0.118 0.000 0.299 170 N C 0.963 176.409 175.510 -0.107 0.000 1.047 170 N CA 0.105 53.096 53.050 -0.099 0.000 0.814 170 N CB 2.164 40.607 38.487 -0.073 0.000 1.413 170 N HN 0.109 nan 8.380 nan 0.000 0.478 171 A N 2.032 124.808 122.820 -0.072 0.000 1.972 171 A HA -0.054 4.196 4.320 -0.118 0.000 0.219 171 A C 1.175 178.730 177.584 -0.047 0.000 1.169 171 A CA 1.766 53.767 52.037 -0.060 0.000 0.635 171 A CB -0.006 18.968 19.000 -0.044 0.000 0.810 171 A HN 0.627 nan 8.150 nan 0.000 0.446 172 S N -1.707 113.970 115.700 -0.038 0.000 2.817 172 S HA 0.119 4.519 4.470 -0.118 0.000 0.262 172 S C 0.460 175.055 174.600 -0.009 0.000 1.051 172 S CA 0.192 58.381 58.200 -0.019 0.000 1.185 172 S CB 0.299 63.492 63.200 -0.012 0.000 1.152 172 S HN 0.748 nan 8.310 nan 0.000 0.653 173 T N 0.244 114.789 114.554 -0.016 0.000 2.899 173 T HA 0.560 4.840 4.350 -0.118 0.000 0.284 173 T C 1.280 175.993 174.700 0.021 0.000 1.004 173 T CA -0.713 61.388 62.100 0.001 0.000 1.043 173 T CB 0.696 69.563 68.868 -0.003 0.000 1.013 173 T HN 0.024 nan 8.240 nan 0.000 0.518 174 L N 0.743 121.987 121.223 0.036 0.000 2.131 174 L HA -0.024 4.245 4.340 -0.118 0.000 0.210 174 L C 2.050 178.972 176.870 0.086 0.000 1.092 174 L CA 1.384 56.260 54.840 0.061 0.000 0.759 174 L CB -0.444 41.643 42.059 0.046 0.000 0.903 174 L HN 0.822 nan 8.230 nan 0.000 0.435 175 D N -1.996 118.443 120.400 0.065 0.000 2.370 175 D HA -0.090 4.479 4.640 -0.118 0.000 0.230 175 D C 1.650 178.000 176.300 0.083 0.000 1.143 175 D CA 0.325 54.377 54.000 0.087 0.000 0.834 175 D CB 0.037 40.877 40.800 0.067 0.000 0.944 175 D HN 0.035 nan 8.370 nan 0.000 0.504 176 T N -0.200 114.370 114.554 0.026 0.000 2.737 176 T HA -0.153 4.126 4.350 -0.118 0.000 0.269 176 T C 0.317 174.916 174.700 -0.168 0.000 1.040 176 T CA 0.702 62.733 62.100 -0.115 0.000 1.142 176 T CB -0.472 68.240 68.868 -0.260 0.000 0.861 176 T HN 0.087 nan 8.240 nan 0.000 0.456 177 F N 2.756 122.761 119.950 0.091 0.000 2.471 177 F HA 0.468 4.925 4.527 -0.117 0.000 0.365 177 F C 0.965 176.894 175.800 0.215 0.000 1.095 177 F CA -0.199 57.877 58.000 0.126 0.000 1.174 177 F CB 0.423 39.498 39.000 0.125 0.000 1.105 177 F HN -0.001 nan 8.300 nan 0.000 0.535 178 R N 1.845 122.490 120.500 0.241 0.000 2.710 178 R HA 0.806 5.076 4.340 -0.118 0.000 0.270 178 R C -1.399 174.873 176.300 -0.046 0.000 1.021 178 R CA -1.336 54.811 56.100 0.077 0.000 0.889 178 R CB 1.956 32.269 30.300 0.022 0.000 1.243 178 R HN 0.492 nan 8.270 nan 0.000 0.464 179 A N 1.605 124.286 122.820 -0.231 0.000 2.893 179 A HA 0.263 4.512 4.320 -0.118 0.000 0.333 179 A C 0.044 177.487 177.584 -0.235 0.000 1.152 179 A CA -0.724 51.202 52.037 -0.185 0.000 0.782 179 A CB 0.101 19.005 19.000 -0.160 0.000 1.108 179 A HN 0.757 nan 8.150 nan 0.000 0.469 180 N N 0.948 119.548 118.700 -0.166 0.000 2.091 180 N HA -0.183 4.486 4.740 -0.118 0.000 0.193 180 N C 1.017 176.434 175.510 -0.155 0.000 1.021 180 N CA 1.781 54.744 53.050 -0.145 0.000 0.862 180 N CB 0.262 38.690 38.487 -0.098 0.000 1.018 180 N HN 0.720 nan 8.380 nan 0.000 0.429 181 E N 0.284 120.378 120.200 -0.178 0.000 2.364 181 E HA -0.001 4.278 4.350 -0.118 0.000 0.196 181 E C 0.900 177.354 176.600 -0.244 0.000 0.990 181 E CA 0.421 56.711 56.400 -0.183 0.000 0.886 181 E CB 0.204 29.800 29.700 -0.172 0.000 0.866 181 E HN 0.439 nan 8.360 nan 0.000 0.493 182 E N 0.082 120.083 120.200 -0.332 0.000 2.460 182 E HA 0.233 4.512 4.350 -0.118 0.000 0.200 182 E C 0.839 177.299 176.600 -0.233 0.000 1.011 182 E CA 0.461 56.617 56.400 -0.407 0.000 0.912 182 E CB 0.646 29.796 29.700 -0.915 0.000 0.953 182 E HN 0.208 nan 8.360 nan 0.000 0.494 183 G N 0.365 109.012 108.800 -0.255 0.000 2.752 183 G HA2 -0.297 3.592 3.960 -0.118 0.000 0.234 183 G HA3 -0.297 3.592 3.960 -0.118 0.000 0.234 183 G C -0.843 173.891 174.900 -0.278 0.000 1.367 183 G CA -0.396 44.533 45.100 -0.285 0.000 0.879 183 G HN 0.126 nan 8.290 nan 0.000 0.563 184 Y N -0.900 119.438 120.300 0.063 0.000 2.376 184 Y HA 0.555 5.034 4.550 -0.118 0.000 0.325 184 Y C 1.491 177.459 175.900 0.113 0.000 1.199 184 Y CA -0.880 57.272 58.100 0.087 0.000 1.206 184 Y CB 1.229 39.729 38.460 0.067 0.000 1.229 184 Y HN 0.386 nan 8.280 nan 0.000 0.480 185 L N 1.385 122.798 121.223 0.315 0.000 2.083 185 L HA 0.098 4.367 4.340 -0.118 0.000 0.209 185 L C 1.027 178.094 176.870 0.329 0.000 1.083 185 L CA 1.608 56.622 54.840 0.290 0.000 0.752 185 L CB -0.927 41.302 42.059 0.283 0.000 0.899 185 L HN 0.881 nan 8.230 nan 0.000 0.433 186 G N -2.515 106.432 108.800 0.245 0.000 2.488 186 G HA2 0.526 4.415 3.960 -0.118 0.000 0.301 186 G HA3 0.526 4.415 3.960 -0.118 0.000 0.301 186 G C -1.804 173.092 174.900 -0.007 0.000 1.339 186 G CA 0.107 45.261 45.100 0.091 0.000 0.803 186 G HN 0.169 nan 8.290 nan 0.000 0.482 187 V N -2.585 117.300 119.914 -0.048 0.000 3.130 187 V HA 0.888 4.938 4.120 -0.118 0.000 0.310 187 V C -1.173 174.907 176.094 -0.023 0.000 1.158 187 V CA -1.288 60.970 62.300 -0.071 0.000 1.029 187 V CB 1.837 33.625 31.823 -0.059 0.000 1.057 187 V HN 0.764 nan 8.190 nan 0.000 0.436 188 I N 3.954 124.502 120.570 -0.036 0.000 2.411 188 I HA 0.635 4.734 4.170 -0.118 0.000 0.284 188 I C -0.654 175.486 176.117 0.038 0.000 1.012 188 I CA -0.211 61.089 61.300 0.000 0.000 1.119 188 I CB 1.489 39.459 38.000 -0.051 0.000 1.261 188 I HN 0.425 nan 8.210 nan 0.000 0.448 189 I N 4.628 125.279 120.570 0.136 0.000 2.582 189 I HA 0.418 4.518 4.170 -0.118 0.000 0.292 189 I C 0.978 177.177 176.117 0.136 0.000 1.066 189 I CA -0.671 60.688 61.300 0.099 0.000 1.053 189 I CB 1.505 39.529 38.000 0.040 0.000 1.241 189 I HN 0.771 nan 8.210 nan 0.000 0.421 190 G N 5.881 114.720 108.800 0.066 0.000 2.305 190 G HA2 -0.319 3.570 3.960 -0.118 0.000 0.287 190 G HA3 -0.319 3.570 3.960 -0.118 0.000 0.287 190 G C 0.568 175.491 174.900 0.039 0.000 1.036 190 G CA 0.591 45.724 45.100 0.055 0.000 0.887 190 G HN 0.827 nan 8.290 nan 0.000 0.505 191 N N -2.049 116.663 118.700 0.019 0.000 2.741 191 N HA -0.199 4.470 4.740 -0.118 0.000 0.251 191 N C 0.389 175.877 175.510 -0.037 0.000 1.112 191 N CA 2.001 55.046 53.050 -0.008 0.000 0.750 191 N CB -0.665 37.817 38.487 -0.009 0.000 1.119 191 N HN 1.102 nan 8.380 nan 0.000 0.561 192 R N 0.514 120.988 120.500 -0.043 0.000 2.621 192 R HA 0.585 4.854 4.340 -0.118 0.000 0.292 192 R C -0.548 175.592 176.300 -0.267 0.000 0.969 192 R CA -0.587 55.403 56.100 -0.182 0.000 0.887 192 R CB 1.177 31.321 30.300 -0.260 0.000 1.180 192 R HN 0.059 nan 8.270 nan 0.000 0.450 193 I N 4.252 124.614 120.570 -0.347 0.000 2.395 193 I HA 0.202 4.302 4.170 -0.118 0.000 0.289 193 I C -0.857 174.947 176.117 -0.520 0.000 1.023 193 I CA -0.481 60.600 61.300 -0.364 0.000 1.350 193 I CB 0.887 38.671 38.000 -0.359 0.000 1.409 193 I HN 0.589 nan 8.210 nan 0.000 0.507 194 Y N 5.824 125.975 120.300 -0.248 0.000 2.447 194 Y HA 0.353 4.833 4.550 -0.118 0.000 0.325 194 Y C -0.605 175.194 175.900 -0.168 0.000 0.976 194 Y CA -0.682 57.334 58.100 -0.139 0.000 1.280 194 Y CB 0.610 39.028 38.460 -0.071 0.000 1.104 194 Y HN 0.346 nan 8.280 nan 0.000 0.486 195 Y N 2.781 123.154 120.300 0.122 0.000 2.359 195 Y HA 0.122 4.600 4.550 -0.119 0.000 0.334 195 Y C 1.146 177.113 175.900 0.111 0.000 1.058 195 Y CA -0.083 58.077 58.100 0.100 0.000 1.244 195 Y CB 1.075 39.571 38.460 0.061 0.000 1.187 195 Y HN 0.655 nan 8.280 nan 0.000 0.510 196 Q N 1.452 121.425 119.800 0.287 0.000 2.462 196 Q HA 0.179 4.449 4.340 -0.118 0.000 0.224 196 Q C -0.166 175.934 176.000 0.168 0.000 0.911 196 Q CA 0.400 56.320 55.803 0.195 0.000 0.925 196 Q CB 0.641 29.478 28.738 0.164 0.000 1.063 196 Q HN 0.567 nan 8.270 nan 0.000 0.572 197 N N 0.240 119.054 118.700 0.189 0.000 2.455 197 N HA 0.431 5.101 4.740 -0.118 0.000 0.278 197 N C -1.239 174.350 175.510 0.131 0.000 1.291 197 N CA -0.511 52.626 53.050 0.144 0.000 0.780 197 N CB 1.955 40.527 38.487 0.141 0.000 1.520 197 N HN -0.071 nan 8.380 nan 0.000 0.486 198 R N 0.691 121.254 120.500 0.105 0.000 2.513 198 R HA 0.433 4.702 4.340 -0.118 0.000 0.301 198 R C -0.281 176.094 176.300 0.125 0.000 0.968 198 R CA -0.706 55.446 56.100 0.086 0.000 0.872 198 R CB 2.215 32.548 30.300 0.054 0.000 1.177 198 R HN 0.562 nan 8.270 nan 0.000 0.444 199 I N 2.259 122.914 120.570 0.141 0.000 2.710 199 I HA -0.085 4.014 4.170 -0.118 0.000 0.286 199 I C 0.021 176.240 176.117 0.170 0.000 1.181 199 I CA 0.592 61.999 61.300 0.178 0.000 1.430 199 I CB 0.508 38.555 38.000 0.078 0.000 1.367 199 I HN 0.564 nan 8.210 nan 0.000 0.577 200 D N 8.333 128.838 120.400 0.175 0.000 2.943 200 D HA 0.263 4.832 4.640 -0.118 0.000 0.249 200 D C -0.907 175.457 176.300 0.108 0.000 1.231 200 D CA -0.003 54.068 54.000 0.118 0.000 0.979 200 D CB 0.052 40.912 40.800 0.100 0.000 1.053 200 D HN 0.316 nan 8.370 nan 0.000 0.504 201 K N 0.464 120.924 120.400 0.099 0.000 2.555 201 K HA 0.377 4.626 4.320 -0.118 0.000 0.279 201 K C -0.362 176.215 176.600 -0.039 0.000 0.986 201 K CA -0.777 55.540 56.287 0.050 0.000 0.880 201 K CB 1.479 34.049 32.500 0.117 0.000 1.474 201 K HN 0.085 nan 8.250 nan 0.000 0.433 202 L N 2.167 123.240 121.223 -0.249 0.000 2.417 202 L HA 0.340 4.610 4.340 -0.118 0.000 0.268 202 L C 0.155 176.891 176.870 -0.222 0.000 1.158 202 L CA 0.018 54.589 54.840 -0.447 0.000 0.819 202 L CB 0.089 41.607 42.059 -0.901 0.000 1.112 202 L HN 0.785 nan 8.230 nan 0.000 0.458 203 H N -1.246 117.722 119.070 -0.172 0.000 2.904 203 H HA 0.304 4.789 4.556 -0.118 0.000 0.290 203 H C 0.251 175.461 175.328 -0.198 0.000 1.437 203 H CA -0.515 55.374 56.048 -0.264 0.000 1.147 203 H CB 0.256 29.605 29.762 -0.689 0.000 1.824 203 H HN 0.664 nan 8.280 nan 0.000 0.505 204 T N -1.939 112.615 114.554 0.001 0.000 9.697 204 T HA -0.420 3.859 4.350 -0.118 0.000 0.301 204 T C 1.879 176.565 174.700 -0.024 0.000 1.577 204 T CA 4.222 66.335 62.100 0.021 0.000 1.753 204 T CB -2.510 66.429 68.868 0.119 0.000 2.069 204 T HN 1.604 nan 8.240 nan 0.000 0.499 205 T N -0.079 114.458 114.554 -0.027 0.000 2.946 205 T HA -0.035 4.245 4.350 -0.118 0.000 0.271 205 T C 1.799 176.445 174.700 -0.089 0.000 1.104 205 T CA 1.587 63.654 62.100 -0.054 0.000 1.114 205 T CB -0.437 68.404 68.868 -0.045 0.000 0.867 205 T HN 0.781 nan 8.240 nan 0.000 0.513 206 R N 0.671 121.086 120.500 -0.142 0.000 2.468 206 R HA 0.348 4.617 4.340 -0.118 0.000 0.280 206 R C 0.563 176.803 176.300 -0.100 0.000 0.963 206 R CA -0.166 55.845 56.100 -0.149 0.000 1.083 206 R CB 0.539 30.701 30.300 -0.228 0.000 1.200 206 R HN 0.300 nan 8.270 nan 0.000 0.541 207 S N 0.358 116.032 115.700 -0.043 0.000 2.562 207 S HA 0.124 4.524 4.470 -0.118 0.000 0.275 207 S C 1.257 175.771 174.600 -0.144 0.000 1.281 207 S CA -0.744 57.480 58.200 0.040 0.000 1.045 207 S CB 1.525 64.778 63.200 0.088 0.000 0.962 207 S HN 0.135 nan 8.310 nan 0.000 0.503 208 V N 2.366 122.054 119.914 -0.378 0.000 3.649 208 V HA 0.436 4.485 4.120 -0.118 0.000 0.275 208 V C 0.019 175.793 176.094 -0.533 0.000 1.281 208 V CA 0.131 62.168 62.300 -0.439 0.000 1.143 208 V CB -1.114 30.441 31.823 -0.448 0.000 0.892 208 V HN 0.691 nan 8.190 nan 0.000 0.441 209 F N 2.882 122.664 119.950 -0.280 0.000 2.651 209 F HA 0.437 4.893 4.527 -0.119 0.000 0.347 209 F C 0.570 176.241 175.800 -0.214 0.000 1.284 209 F CA -1.152 56.659 58.000 -0.315 0.000 1.175 209 F CB -0.680 38.027 39.000 -0.489 0.000 1.542 209 F HN 0.128 nan 8.300 nan 0.000 0.661 210 D N 2.163 122.553 120.400 -0.016 0.000 2.295 210 D HA 0.217 4.787 4.640 -0.118 0.000 0.248 210 D C 0.533 176.843 176.300 0.017 0.000 1.154 210 D CA -0.184 53.811 54.000 -0.009 0.000 0.857 210 D CB 1.386 42.176 40.800 -0.017 0.000 1.117 210 D HN 0.272 nan 8.370 nan 0.000 0.468 211 V N 1.468 121.396 119.914 0.025 0.000 3.253 211 V HA 0.402 4.452 4.120 -0.118 0.000 0.320 211 V C 0.607 176.740 176.094 0.066 0.000 1.442 211 V CA -0.623 61.711 62.300 0.057 0.000 1.097 211 V CB -0.658 31.221 31.823 0.094 0.000 1.008 211 V HN 0.279 nan 8.190 nan 0.000 0.463 212 R N 1.499 122.027 120.500 0.047 0.000 2.401 212 R HA 0.536 4.806 4.340 -0.118 0.000 0.299 212 R C 1.390 177.715 176.300 0.042 0.000 1.064 212 R CA 0.878 57.005 56.100 0.045 0.000 1.000 212 R CB 0.739 31.058 30.300 0.032 0.000 0.973 212 R HN 0.677 nan 8.270 nan 0.000 0.438 213 G N 2.273 111.100 108.800 0.045 0.000 2.254 213 G HA2 -0.243 3.646 3.960 -0.118 0.000 0.225 213 G HA3 -0.243 3.646 3.960 -0.118 0.000 0.225 213 G C 0.173 175.099 174.900 0.044 0.000 1.003 213 G CA -0.617 44.506 45.100 0.039 0.000 0.622 213 G HN 0.413 nan 8.290 nan 0.000 0.507 214 L N 1.410 122.666 121.223 0.055 0.000 2.436 214 L HA 0.520 4.790 4.340 -0.118 0.000 0.265 214 L C 1.857 178.761 176.870 0.057 0.000 1.168 214 L CA 0.718 55.593 54.840 0.059 0.000 0.815 214 L CB 1.226 43.331 42.059 0.077 0.000 1.109 214 L HN 0.400 nan 8.230 nan 0.000 0.462 215 T N -3.918 110.665 114.554 0.048 0.000 2.969 215 T HA 0.170 4.449 4.350 -0.118 0.000 0.258 215 T C 0.390 175.110 174.700 0.033 0.000 0.962 215 T CA 0.188 62.311 62.100 0.038 0.000 0.903 215 T CB 0.377 69.263 68.868 0.029 0.000 1.177 215 T HN 0.621 nan 8.240 nan 0.000 0.511 216 S N 0.383 116.106 115.700 0.039 0.000 2.671 216 S HA 0.832 5.231 4.470 -0.118 0.000 0.277 216 S C -1.493 173.137 174.600 0.051 0.000 1.165 216 S CA -1.026 57.194 58.200 0.034 0.000 0.822 216 S CB 1.649 64.867 63.200 0.030 0.000 1.150 216 S HN 0.278 nan 8.310 nan 0.000 0.479 217 L N 0.478 121.730 121.223 0.049 0.000 2.333 217 L HA 0.637 4.906 4.340 -0.118 0.000 0.263 217 L C -2.612 174.292 176.870 0.056 0.000 1.014 217 L CA -2.468 52.412 54.840 0.067 0.000 0.820 217 L CB 1.758 43.872 42.059 0.091 0.000 1.352 217 L HN 0.494 nan 8.230 nan 0.000 0.421 218 P HA 0.032 nan 4.420 nan 0.000 0.266 218 P C -1.010 176.323 177.300 0.054 0.000 1.195 218 P CA -0.202 62.931 63.100 0.055 0.000 0.768 218 P CB 0.439 32.175 31.700 0.059 0.000 0.838 219 K N 2.028 122.459 120.400 0.052 0.000 2.339 219 K HA 0.358 4.607 4.320 -0.118 0.000 0.286 219 K C -1.135 175.497 176.600 0.053 0.000 1.050 219 K CA -0.315 56.002 56.287 0.050 0.000 0.956 219 K CB 0.261 32.791 32.500 0.051 0.000 0.990 219 K HN 0.155 nan 8.250 nan 0.000 0.475 220 V N 4.338 124.283 119.914 0.051 0.000 2.623 220 V HA 0.236 4.285 4.120 -0.118 0.000 0.304 220 V C -0.931 175.190 176.094 0.044 0.000 1.054 220 V CA -1.014 61.319 62.300 0.055 0.000 0.882 220 V CB 1.915 33.781 31.823 0.072 0.000 1.002 220 V HN 0.830 nan 8.190 nan 0.000 0.424 221 D N 3.172 123.592 120.400 0.034 0.000 2.326 221 D HA 0.674 5.244 4.640 -0.118 0.000 0.248 221 D C -0.553 175.761 176.300 0.023 0.000 1.001 221 D CA -0.251 53.759 54.000 0.016 0.000 0.961 221 D CB 2.493 43.287 40.800 -0.011 0.000 1.183 221 D HN 0.347 nan 8.370 nan 0.000 0.502 222 I N 1.341 121.924 120.570 0.022 0.000 2.406 222 I HA 0.304 4.404 4.170 -0.118 0.000 0.290 222 I C -0.596 175.543 176.117 0.037 0.000 0.999 222 I CA -0.605 60.723 61.300 0.046 0.000 1.124 222 I CB 1.404 39.443 38.000 0.065 0.000 1.289 222 I HN 0.009 nan 8.210 nan 0.000 0.441 223 L N 5.945 127.197 121.223 0.049 0.000 2.329 223 L HA 0.457 4.726 4.340 -0.118 0.000 0.279 223 L C -0.813 176.189 176.870 0.220 0.000 1.014 223 L CA -0.883 53.988 54.840 0.052 0.000 0.814 223 L CB 1.833 43.773 42.059 -0.197 0.000 1.257 223 L HN 0.422 nan 8.230 nan 0.000 0.424 224 Y N 0.901 121.271 120.300 0.116 0.000 2.301 224 Y HA 0.518 4.997 4.550 -0.118 0.000 0.328 224 Y C 0.631 176.731 175.900 0.333 0.000 1.242 224 Y CA -0.290 57.904 58.100 0.157 0.000 1.323 224 Y CB 1.751 40.285 38.460 0.123 0.000 1.266 224 Y HN 0.513 nan 8.280 nan 0.000 0.527 225 G N 4.007 112.725 108.800 -0.137 0.000 2.417 225 G HA2 0.537 4.427 3.960 -0.118 0.000 0.320 225 G HA3 0.537 4.427 3.960 -0.118 0.000 0.320 225 G C -2.133 172.839 174.900 0.120 0.000 1.204 225 G CA -0.413 44.701 45.100 0.024 0.000 0.923 225 G HN 0.669 nan 8.290 nan 0.000 0.466 226 Y N -1.493 118.830 120.300 0.039 0.000 2.741 226 Y HA 0.492 4.971 4.550 -0.118 0.000 0.339 226 Y C -0.296 175.647 175.900 0.072 0.000 1.226 226 Y CA -1.679 56.456 58.100 0.058 0.000 1.072 226 Y CB 0.485 39.037 38.460 0.154 0.000 1.331 226 Y HN 0.515 nan 8.280 nan 0.000 0.453 227 Q N 1.912 121.805 119.800 0.156 0.000 2.315 227 Q HA 0.087 4.356 4.340 -0.118 0.000 0.289 227 Q C -0.555 175.447 176.000 0.003 0.000 1.044 227 Q CA 1.431 57.269 55.803 0.059 0.000 0.920 227 Q CB 0.070 28.867 28.738 0.099 0.000 1.214 227 Q HN 0.779 nan 8.270 nan 0.000 0.392 228 D N 0.779 121.141 120.400 -0.063 0.000 3.076 228 D HA -0.139 4.431 4.640 -0.118 0.000 0.218 228 D C -0.638 175.533 176.300 -0.216 0.000 1.156 228 D CA 1.224 55.186 54.000 -0.065 0.000 0.921 228 D CB -0.902 39.927 40.800 0.048 0.000 1.113 228 D HN 0.761 nan 8.370 nan 0.000 0.418 229 D N 0.784 120.870 120.400 -0.524 0.000 2.493 229 D HA 0.122 4.692 4.640 -0.118 0.000 0.240 229 D C -2.121 174.026 176.300 -0.255 0.000 1.142 229 D CA -0.746 52.807 54.000 -0.746 0.000 0.872 229 D CB 0.357 40.715 40.800 -0.737 0.000 1.173 229 D HN 0.120 nan 8.370 nan 0.000 0.467 230 P HA 0.094 nan 4.420 nan 0.000 0.279 230 P C 0.279 177.520 177.300 -0.098 0.000 1.239 230 P CA -0.335 62.688 63.100 -0.128 0.000 0.789 230 P CB 1.493 33.016 31.700 -0.295 0.000 0.933 231 E N 2.902 123.100 120.200 -0.004 0.000 2.158 231 E HA -0.193 4.086 4.350 -0.118 0.000 0.191 231 E C 1.494 178.170 176.600 0.126 0.000 0.982 231 E CA 0.722 57.154 56.400 0.054 0.000 0.823 231 E CB -0.467 29.237 29.700 0.005 0.000 0.766 231 E HN 0.544 nan 8.360 nan 0.000 0.468 232 Y N 0.069 120.444 120.300 0.126 0.000 2.384 232 Y HA -0.127 4.352 4.550 -0.118 0.000 0.289 232 Y C 1.665 177.636 175.900 0.119 0.000 1.152 232 Y CA 0.793 58.959 58.100 0.109 0.000 1.258 232 Y CB -0.576 37.929 38.460 0.076 0.000 0.979 232 Y HN -0.002 nan 8.280 nan 0.000 0.549 233 L N -1.051 119.944 121.223 -0.379 0.000 2.141 233 L HA -0.173 4.097 4.340 -0.118 0.000 0.209 233 L C 2.040 178.849 176.870 -0.102 0.000 1.094 233 L CA 1.270 55.962 54.840 -0.247 0.000 0.763 233 L CB -0.631 41.199 42.059 -0.382 0.000 0.908 233 L HN 0.227 nan 8.230 nan 0.000 0.437 234 Y N 0.137 120.402 120.300 -0.058 0.000 2.200 234 Y HA -0.219 4.261 4.550 -0.117 0.000 0.290 234 Y C 2.429 178.347 175.900 0.029 0.000 1.137 234 Y CA 1.071 59.161 58.100 -0.016 0.000 1.163 234 Y CB -0.416 38.019 38.460 -0.043 0.000 0.988 234 Y HN 0.195 nan 8.280 nan 0.000 0.518 235 D N -0.134 120.395 120.400 0.215 0.000 2.123 235 D HA -0.193 4.376 4.640 -0.118 0.000 0.196 235 D C 2.281 178.683 176.300 0.170 0.000 0.992 235 D CA 1.514 55.617 54.000 0.171 0.000 0.833 235 D CB -0.608 40.297 40.800 0.174 0.000 0.954 235 D HN 0.328 nan 8.370 nan 0.000 0.455 236 A N 1.047 123.979 122.820 0.187 0.000 1.877 236 A HA -0.052 4.197 4.320 -0.118 0.000 0.216 236 A C 2.326 180.041 177.584 0.218 0.000 1.186 236 A CA 2.390 54.556 52.037 0.215 0.000 0.620 236 A CB -0.831 18.270 19.000 0.168 0.000 0.822 236 A HN 0.240 nan 8.150 nan 0.000 0.443 237 A N 0.094 122.976 122.820 0.103 0.000 1.877 237 A HA -0.119 4.131 4.320 -0.118 0.000 0.216 237 A C 2.133 179.795 177.584 0.130 0.000 1.186 237 A CA 1.598 53.683 52.037 0.079 0.000 0.620 237 A CB -0.708 18.294 19.000 0.005 0.000 0.822 237 A HN 0.506 nan 8.150 nan 0.000 0.443 238 I N -0.339 120.303 120.570 0.120 0.000 2.151 238 I HA -0.322 3.777 4.170 -0.118 0.000 0.243 238 I C 2.614 178.790 176.117 0.099 0.000 1.080 238 I CA 1.456 62.818 61.300 0.103 0.000 1.339 238 I CB -0.473 37.585 38.000 0.097 0.000 1.039 238 I HN 0.345 nan 8.210 nan 0.000 0.409 239 Q N -0.010 119.861 119.800 0.119 0.000 2.234 239 Q HA -0.218 4.051 4.340 -0.118 0.000 0.206 239 Q C 1.598 177.579 176.000 -0.032 0.000 0.980 239 Q CA 1.590 57.425 55.803 0.054 0.000 0.869 239 Q CB -0.607 28.172 28.738 0.068 0.000 0.912 239 Q HN 0.654 nan 8.270 nan 0.000 0.436 240 H N -0.878 118.213 119.070 0.036 0.000 2.524 240 H HA 0.274 4.759 4.556 -0.118 0.000 0.280 240 H C 0.829 176.174 175.328 0.028 0.000 1.018 240 H CA 0.542 56.608 56.048 0.030 0.000 1.165 240 H CB 0.155 29.935 29.762 0.029 0.000 1.411 240 H HN 0.401 nan 8.280 nan 0.000 0.569 241 G N 0.897 109.752 108.800 0.092 0.000 2.198 241 G HA2 -0.289 3.600 3.960 -0.118 0.000 0.257 241 G HA3 -0.289 3.600 3.960 -0.118 0.000 0.257 241 G C 0.394 175.338 174.900 0.073 0.000 1.042 241 G CA 0.261 45.401 45.100 0.067 0.000 0.791 241 G HN 0.487 nan 8.290 nan 0.000 0.502 242 V N -2.773 117.190 119.914 0.082 0.000 2.843 242 V HA 0.581 4.630 4.120 -0.118 0.000 0.305 242 V C 1.305 177.435 176.094 0.060 0.000 1.065 242 V CA 0.131 62.472 62.300 0.068 0.000 1.116 242 V CB 1.310 33.169 31.823 0.061 0.000 0.968 242 V HN 0.087 nan 8.190 nan 0.000 0.487 243 K N 2.730 123.164 120.400 0.057 0.000 2.352 243 K HA 0.347 4.596 4.320 -0.118 0.000 0.194 243 K C 0.636 177.271 176.600 0.058 0.000 1.038 243 K CA 1.001 57.322 56.287 0.056 0.000 1.023 243 K CB 0.804 33.338 32.500 0.057 0.000 0.840 243 K HN 1.013 nan 8.250 nan 0.000 0.519 244 G N 0.524 109.360 108.800 0.060 0.000 2.718 244 G HA2 0.642 4.531 3.960 -0.118 0.000 0.295 244 G HA3 0.642 4.531 3.960 -0.118 0.000 0.295 244 G C -1.391 173.543 174.900 0.057 0.000 1.421 244 G CA -0.601 44.535 45.100 0.060 0.000 0.902 244 G HN -0.011 nan 8.290 nan 0.000 0.501 245 I N 1.340 121.944 120.570 0.057 0.000 2.468 245 I HA 0.294 4.393 4.170 -0.118 0.000 0.285 245 I C -0.478 175.684 176.117 0.076 0.000 1.039 245 I CA -0.963 60.370 61.300 0.055 0.000 1.074 245 I CB 2.281 40.315 38.000 0.056 0.000 1.228 245 I HN 0.113 nan 8.210 nan 0.000 0.436 246 V N 6.633 126.597 119.914 0.084 0.000 2.407 246 V HA 0.179 4.228 4.120 -0.118 0.000 0.278 246 V C -0.756 175.430 176.094 0.154 0.000 1.037 246 V CA -0.499 61.865 62.300 0.107 0.000 0.900 246 V CB 1.315 33.203 31.823 0.108 0.000 0.983 246 V HN 0.462 nan 8.190 nan 0.000 0.459 247 Y N 4.896 125.210 120.300 0.023 0.000 2.385 247 Y HA 0.629 5.108 4.550 -0.118 0.000 0.341 247 Y C 0.422 176.329 175.900 0.011 0.000 0.965 247 Y CA -1.448 56.668 58.100 0.027 0.000 1.180 247 Y CB 1.099 39.593 38.460 0.057 0.000 1.139 247 Y HN 0.656 nan 8.280 nan 0.000 0.502 248 A N 6.038 128.671 122.820 -0.312 0.000 2.990 248 A HA 0.485 4.734 4.320 -0.118 0.000 0.282 248 A C 0.846 177.907 177.584 -0.873 0.000 1.688 248 A CA 0.160 51.956 52.037 -0.401 0.000 1.391 248 A CB -1.230 17.678 19.000 -0.154 0.000 1.112 248 A HN 1.001 nan 8.150 nan 0.000 0.588 249 G N 1.035 109.182 108.800 -1.089 0.000 2.636 249 G HA2 0.420 4.309 3.960 -0.118 0.000 0.246 249 G HA3 0.420 4.309 3.960 -0.118 0.000 0.246 249 G C 0.224 174.827 174.900 -0.495 0.000 1.216 249 G CA -0.665 43.750 45.100 -1.142 0.000 0.854 249 G HN 0.629 nan 8.290 nan 0.000 0.572 250 M N 1.631 121.068 119.600 -0.273 0.000 2.200 250 M HA 0.347 4.756 4.480 -0.118 0.000 0.355 250 M C 1.331 177.582 176.300 -0.082 0.000 1.283 250 M CA 1.121 56.339 55.300 -0.136 0.000 1.124 250 M CB 0.612 33.189 32.600 -0.037 0.000 1.625 250 M HN 1.076 nan 8.290 nan 0.000 0.463 251 G N 2.573 111.328 108.800 -0.075 0.000 2.596 251 G HA2 -0.296 3.594 3.960 -0.118 0.000 0.295 251 G HA3 -0.296 3.594 3.960 -0.118 0.000 0.295 251 G C 0.187 175.062 174.900 -0.043 0.000 1.240 251 G CA 0.045 45.119 45.100 -0.044 0.000 0.985 251 G HN 1.069 nan 8.290 nan 0.000 0.555 252 A N 0.802 123.613 122.820 -0.016 0.000 3.074 252 A HA 0.623 4.872 4.320 -0.118 0.000 0.251 252 A C 1.972 179.566 177.584 0.017 0.000 1.695 252 A CA 1.432 53.467 52.037 -0.002 0.000 1.343 252 A CB -1.381 17.624 19.000 0.008 0.000 1.078 252 A HN 2.828 nan 8.150 nan 0.000 0.644 253 G N 0.170 108.971 108.800 0.002 0.000 2.198 253 G HA2 -0.236 3.653 3.960 -0.118 0.000 0.260 253 G HA3 -0.236 3.653 3.960 -0.118 0.000 0.260 253 G C 0.345 175.356 174.900 0.185 0.000 1.025 253 G CA 0.369 45.518 45.100 0.080 0.000 0.769 253 G HN 0.789 nan 8.290 nan 0.000 0.507 254 S N -1.154 114.619 115.700 0.120 0.000 2.572 254 S HA 0.510 4.909 4.470 -0.118 0.000 0.279 254 S C 0.543 175.265 174.600 0.204 0.000 1.341 254 S CA 0.040 58.308 58.200 0.113 0.000 1.043 254 S CB 2.045 65.277 63.200 0.053 0.000 0.887 254 S HN 0.859 nan 8.310 nan 0.000 0.516 255 V N 2.415 122.379 119.914 0.084 0.000 2.656 255 V HA 0.508 4.558 4.120 -0.118 0.000 0.307 255 V C 0.351 176.418 176.094 -0.045 0.000 1.051 255 V CA -0.992 61.303 62.300 -0.008 0.000 0.893 255 V CB 1.790 33.508 31.823 -0.175 0.000 0.999 255 V HN 0.993 nan 8.190 nan 0.000 0.426 256 S N 2.779 118.443 115.700 -0.059 0.000 2.634 256 S HA 0.295 4.695 4.470 -0.118 0.000 0.261 256 S C 1.429 175.965 174.600 -0.107 0.000 1.271 256 S CA 0.022 58.181 58.200 -0.069 0.000 0.985 256 S CB 1.435 64.594 63.200 -0.070 0.000 0.968 256 S HN 1.307 nan 8.310 nan 0.000 0.568 257 V N -0.460 119.402 119.914 -0.087 0.000 2.469 257 V HA -0.157 3.893 4.120 -0.118 0.000 0.251 257 V C 2.422 178.440 176.094 -0.127 0.000 1.064 257 V CA 1.647 63.891 62.300 -0.095 0.000 1.066 257 V CB -1.295 30.489 31.823 -0.065 0.000 0.667 257 V HN 0.843 nan 8.190 nan 0.000 0.461 258 R N 1.242 121.665 120.500 -0.128 0.000 2.073 258 R HA 0.086 4.355 4.340 -0.118 0.000 0.229 258 R C 2.619 178.754 176.300 -0.275 0.000 1.120 258 R CA 1.372 57.383 56.100 -0.150 0.000 0.967 258 R CB -0.944 29.295 30.300 -0.102 0.000 0.862 258 R HN 0.603 nan 8.270 nan 0.000 0.436 259 G N 1.268 109.890 108.800 -0.297 0.000 2.422 259 G HA2 -0.211 3.678 3.960 -0.118 0.000 0.218 259 G HA3 -0.211 3.678 3.960 -0.118 0.000 0.218 259 G C 1.458 175.995 174.900 -0.604 0.000 1.146 259 G CA 0.521 45.309 45.100 -0.521 0.000 0.769 259 G HN 0.139 nan 8.290 nan 0.000 0.547 260 I N 1.273 121.624 120.570 -0.365 0.000 2.226 260 I HA -0.171 3.928 4.170 -0.118 0.000 0.245 260 I C 3.290 179.235 176.117 -0.286 0.000 1.100 260 I CA 0.943 62.069 61.300 -0.290 0.000 1.374 260 I CB -0.219 37.672 38.000 -0.181 0.000 1.057 260 I HN 0.251 nan 8.210 nan 0.000 0.413 261 A N 0.931 123.595 122.820 -0.261 0.000 1.902 261 A HA -0.133 4.117 4.320 -0.118 0.000 0.217 261 A C 2.425 179.849 177.584 -0.267 0.000 1.181 261 A CA 1.937 53.850 52.037 -0.207 0.000 0.623 261 A CB -1.378 17.531 19.000 -0.151 0.000 0.818 261 A HN 0.465 nan 8.150 nan 0.000 0.443 262 G N -0.651 107.862 108.800 -0.478 0.000 2.404 262 G HA2 -0.201 3.688 3.960 -0.118 0.000 0.215 262 G HA3 -0.201 3.688 3.960 -0.118 0.000 0.215 262 G C 1.653 176.270 174.900 -0.471 0.000 1.174 262 G CA 1.153 45.890 45.100 -0.604 0.000 0.780 262 G HN 0.470 nan 8.290 nan 0.000 0.537 263 M N 0.008 119.267 119.600 -0.568 0.000 2.159 263 M HA -0.000 4.409 4.480 -0.118 0.000 0.263 263 M C 2.778 178.998 176.300 -0.134 0.000 1.063 263 M CA 0.932 56.084 55.300 -0.247 0.000 1.110 263 M CB -0.258 32.190 32.600 -0.254 0.000 1.374 263 M HN 0.036 nan 8.290 nan 0.000 0.411 264 R N 0.945 121.353 120.500 -0.153 0.000 2.091 264 R HA -0.093 4.176 4.340 -0.118 0.000 0.238 264 R C 1.988 178.253 176.300 -0.058 0.000 1.136 264 R CA 1.387 57.432 56.100 -0.092 0.000 0.959 264 R CB -0.775 29.469 30.300 -0.093 0.000 0.856 264 R HN 0.475 nan 8.270 nan 0.000 0.437 265 K N 0.302 120.666 120.400 -0.060 0.000 2.057 265 K HA -0.055 4.194 4.320 -0.118 0.000 0.207 265 K C 2.156 178.761 176.600 0.008 0.000 1.049 265 K CA 1.409 57.685 56.287 -0.019 0.000 0.931 265 K CB -0.161 32.335 32.500 -0.007 0.000 0.714 265 K HN 0.140 nan 8.250 nan 0.000 0.440 266 A N 1.444 124.277 122.820 0.021 0.000 1.902 266 A HA -0.130 4.119 4.320 -0.118 0.000 0.217 266 A C 2.115 179.716 177.584 0.027 0.000 1.181 266 A CA 1.243 53.310 52.037 0.050 0.000 0.623 266 A CB -0.637 18.419 19.000 0.093 0.000 0.818 266 A HN 0.160 nan 8.150 nan 0.000 0.443 267 L N -0.685 120.542 121.223 0.007 0.000 2.131 267 L HA -0.192 4.077 4.340 -0.118 0.000 0.210 267 L C 2.466 179.337 176.870 0.002 0.000 1.092 267 L CA 1.474 56.314 54.840 0.001 0.000 0.759 267 L CB -0.576 41.475 42.059 -0.015 0.000 0.903 267 L HN 0.473 nan 8.230 nan 0.000 0.435 268 E N -0.027 120.173 120.200 -0.000 0.000 2.204 268 E HA -0.187 4.092 4.350 -0.118 0.000 0.194 268 E C 1.517 178.123 176.600 0.009 0.000 0.989 268 E CA 0.742 57.143 56.400 0.001 0.000 0.824 268 E CB 0.114 29.812 29.700 -0.003 0.000 0.756 268 E HN 0.149 nan 8.360 nan 0.000 0.477 269 K N -0.620 119.790 120.400 0.016 0.000 2.417 269 K HA 0.107 4.356 4.320 -0.118 0.000 0.196 269 K C 0.674 177.289 176.600 0.025 0.000 1.023 269 K CA 0.526 56.826 56.287 0.022 0.000 1.122 269 K CB 0.620 33.139 32.500 0.031 0.000 0.850 269 K HN 0.218 nan 8.250 nan 0.000 0.521 270 G N -0.063 108.750 108.800 0.022 0.000 2.143 270 G HA2 -0.230 3.659 3.960 -0.118 0.000 0.249 270 G HA3 -0.230 3.659 3.960 -0.118 0.000 0.249 270 G C -0.049 174.870 174.900 0.031 0.000 0.981 270 G CA 0.202 45.317 45.100 0.024 0.000 0.665 270 G HN 0.113 nan 8.290 nan 0.000 0.528 271 V N 0.737 120.672 119.914 0.034 0.000 2.546 271 V HA 0.478 4.527 4.120 -0.118 0.000 0.284 271 V C 1.048 177.163 176.094 0.036 0.000 1.050 271 V CA -0.650 61.675 62.300 0.042 0.000 0.981 271 V CB 1.817 33.672 31.823 0.053 0.000 0.990 271 V HN 0.214 nan 8.190 nan 0.000 0.474 272 V N 5.831 125.768 119.914 0.037 0.000 2.461 272 V HA 0.245 4.294 4.120 -0.118 0.000 0.275 272 V C 0.107 176.213 176.094 0.021 0.000 1.047 272 V CA -0.252 62.063 62.300 0.025 0.000 0.955 272 V CB 1.516 33.358 31.823 0.032 0.000 0.988 272 V HN 0.612 nan 8.190 nan 0.000 0.471 273 V N 6.801 126.719 119.914 0.006 0.000 2.394 273 V HA 0.467 4.516 4.120 -0.118 0.000 0.282 273 V C -0.020 176.058 176.094 -0.028 0.000 1.031 273 V CA -0.484 61.825 62.300 0.014 0.000 0.881 273 V CB 1.486 33.319 31.823 0.016 0.000 0.982 273 V HN 0.865 nan 8.190 nan 0.000 0.451 274 M N 6.545 126.130 119.600 -0.024 0.000 2.078 274 M HA 0.495 4.904 4.480 -0.118 0.000 0.320 274 M C -0.439 175.864 176.300 0.005 0.000 0.969 274 M CA -0.327 54.908 55.300 -0.109 0.000 0.929 274 M CB 1.076 33.542 32.600 -0.225 0.000 1.504 274 M HN 0.492 nan 8.290 nan 0.000 0.419 275 R N 3.010 123.523 120.500 0.020 0.000 2.210 275 R HA 0.449 4.718 4.340 -0.118 0.000 0.338 275 R C -0.173 176.163 176.300 0.061 0.000 1.062 275 R CA -0.254 55.931 56.100 0.142 0.000 0.902 275 R CB 0.917 31.319 30.300 0.170 0.000 1.050 275 R HN 0.836 nan 8.270 nan 0.000 0.461 276 S N 1.284 117.007 115.700 0.039 0.000 2.618 276 S HA 0.475 4.875 4.470 -0.118 0.000 0.284 276 S C -0.359 174.188 174.600 -0.088 0.000 1.102 276 S CA -0.419 57.781 58.200 0.000 0.000 0.984 276 S CB 1.779 64.997 63.200 0.030 0.000 1.280 276 S HN 0.505 nan 8.310 nan 0.000 0.525 277 T N -0.416 114.081 114.554 -0.094 0.000 2.909 277 T HA 0.441 4.721 4.350 -0.118 0.000 0.299 277 T C 0.484 175.092 174.700 -0.153 0.000 1.073 277 T CA -0.677 61.333 62.100 -0.150 0.000 0.999 277 T CB 1.242 70.060 68.868 -0.084 0.000 1.098 277 T HN 0.709 nan 8.240 nan 0.000 0.477 278 R N 1.666 122.025 120.500 -0.235 0.000 2.297 278 R HA 0.086 4.355 4.340 -0.118 0.000 0.197 278 R C 1.644 177.897 176.300 -0.078 0.000 0.943 278 R CA 1.199 57.182 56.100 -0.195 0.000 1.038 278 R CB -0.782 29.223 30.300 -0.493 0.000 0.957 278 R HN 0.675 nan 8.270 nan 0.000 0.484 279 T N -2.813 111.692 114.554 -0.080 0.000 2.788 279 T HA 0.047 4.326 4.350 -0.118 0.000 0.268 279 T C 1.730 176.416 174.700 -0.024 0.000 1.044 279 T CA 1.409 63.483 62.100 -0.044 0.000 1.139 279 T CB -0.166 68.676 68.868 -0.045 0.000 0.867 279 T HN 0.516 nan 8.240 nan 0.000 0.454 280 G N 1.054 109.839 108.800 -0.024 0.000 2.316 280 G HA2 -0.127 3.763 3.960 -0.118 0.000 0.203 280 G HA3 -0.127 3.763 3.960 -0.118 0.000 0.203 280 G C -0.047 174.834 174.900 -0.032 0.000 0.999 280 G CA -0.036 45.053 45.100 -0.019 0.000 0.649 280 G HN 0.725 nan 8.290 nan 0.000 0.489 281 N N -0.126 118.551 118.700 -0.038 0.000 2.825 281 N HA 0.572 5.241 4.740 -0.118 0.000 0.253 281 N C 0.104 175.588 175.510 -0.043 0.000 1.426 281 N CA 0.464 53.484 53.050 -0.050 0.000 0.851 281 N CB 1.911 40.362 38.487 -0.060 0.000 1.470 281 N HN 1.575 nan 8.380 nan 0.000 0.517 282 G N 0.119 108.889 108.800 -0.049 0.000 2.655 282 G HA2 -0.116 3.773 3.960 -0.118 0.000 0.680 282 G HA3 -0.116 3.773 3.960 -0.118 0.000 0.680 282 G C -1.293 173.602 174.900 -0.008 0.000 1.302 282 G CA -0.884 44.196 45.100 -0.033 0.000 0.872 282 G HN 0.396 nan 8.290 nan 0.000 0.540 283 I N 0.427 121.000 120.570 0.005 0.000 2.353 283 I HA 0.386 4.485 4.170 -0.118 0.000 0.293 283 I C 0.791 176.930 176.117 0.038 0.000 0.992 283 I CA -0.614 60.707 61.300 0.035 0.000 1.268 283 I CB 1.167 39.191 38.000 0.040 0.000 1.387 283 I HN 0.354 nan 8.210 nan 0.000 0.478 284 V N 9.237 129.185 119.914 0.057 0.000 2.334 284 V HA 0.246 4.296 4.120 -0.118 0.000 0.267 284 V C -1.828 174.311 176.094 0.075 0.000 1.040 284 V CA -1.352 60.978 62.300 0.050 0.000 0.866 284 V CB 1.079 32.928 31.823 0.044 0.000 1.019 284 V HN 0.616 nan 8.190 nan 0.000 0.468 285 P HA 0.366 nan 4.420 nan 0.000 0.276 285 P C -2.782 174.561 177.300 0.073 0.000 1.244 285 P CA -1.922 61.222 63.100 0.073 0.000 0.801 285 P CB 0.529 32.256 31.700 0.044 0.000 1.006 286 P HA 0.201 nan 4.420 nan 0.000 0.269 286 P C -0.587 176.738 177.300 0.043 0.000 1.209 286 P CA 0.701 63.846 63.100 0.074 0.000 0.776 286 P CB 0.262 32.014 31.700 0.086 0.000 0.876 287 D N 1.219 121.638 120.400 0.031 0.000 2.452 287 D HA 0.033 4.602 4.640 -0.118 0.000 0.226 287 D C 0.336 176.643 176.300 0.010 0.000 1.366 287 D CA -0.261 53.750 54.000 0.018 0.000 0.986 287 D CB 0.893 41.703 40.800 0.016 0.000 1.420 287 D HN 0.239 nan 8.370 nan 0.000 0.583 288 E N 1.274 121.478 120.200 0.008 0.000 2.268 288 E HA -0.118 4.161 4.350 -0.118 0.000 0.195 288 E C 0.735 177.332 176.600 -0.006 0.000 0.995 288 E CA 0.664 57.065 56.400 0.002 0.000 0.836 288 E CB 0.499 30.200 29.700 0.002 0.000 0.763 288 E HN 0.424 nan 8.360 nan 0.000 0.491 289 E N 0.044 120.240 120.200 -0.007 0.000 2.482 289 E HA 0.033 4.313 4.350 -0.118 0.000 0.196 289 E C 0.482 177.070 176.600 -0.021 0.000 1.047 289 E CA 0.423 56.815 56.400 -0.013 0.000 0.869 289 E CB 0.193 29.887 29.700 -0.011 0.000 0.836 289 E HN 0.263 nan 8.360 nan 0.000 0.520 290 L N 1.138 122.350 121.223 -0.019 0.000 2.333 290 L HA 0.400 4.670 4.340 -0.118 0.000 0.269 290 L C -2.308 174.541 176.870 -0.036 0.000 1.010 290 L CA -2.298 52.525 54.840 -0.030 0.000 0.818 290 L CB 1.574 43.623 42.059 -0.018 0.000 1.306 290 L HN -0.237 nan 8.230 nan 0.000 0.430 291 P HA 0.364 nan 4.420 nan 0.000 0.274 291 P C 0.033 177.304 177.300 -0.049 0.000 1.237 291 P CA 0.194 63.258 63.100 -0.060 0.000 0.793 291 P CB 0.897 32.542 31.700 -0.092 0.000 0.977 292 G N 0.065 108.841 108.800 -0.040 0.000 2.741 292 G HA2 -0.162 3.727 3.960 -0.118 0.000 0.222 292 G HA3 -0.162 3.727 3.960 -0.118 0.000 0.222 292 G C -0.928 173.947 174.900 -0.041 0.000 1.364 292 G CA -0.635 44.443 45.100 -0.037 0.000 0.866 292 G HN 0.549 nan 8.290 nan 0.000 0.555 293 L N -0.694 120.488 121.223 -0.070 0.000 2.376 293 L HA 0.807 5.076 4.340 -0.118 0.000 0.267 293 L C 0.955 177.759 176.870 -0.110 0.000 1.035 293 L CA -1.058 53.721 54.840 -0.102 0.000 0.800 293 L CB 1.517 43.468 42.059 -0.180 0.000 1.290 293 L HN 0.974 nan 8.230 nan 0.000 0.462 294 V N -2.568 117.275 119.914 -0.118 0.000 2.715 294 V HA 0.393 4.442 4.120 -0.118 0.000 0.310 294 V C 0.575 176.588 176.094 -0.135 0.000 1.054 294 V CA -0.306 61.951 62.300 -0.072 0.000 0.928 294 V CB 1.551 33.387 31.823 0.022 0.000 1.007 294 V HN 0.859 nan 8.190 nan 0.000 0.437 295 S N 0.805 116.478 115.700 -0.045 0.000 2.631 295 S HA 0.058 4.457 4.470 -0.118 0.000 0.217 295 S C 0.715 175.456 174.600 0.235 0.000 0.958 295 S CA 0.505 58.764 58.200 0.098 0.000 0.920 295 S CB -0.976 62.310 63.200 0.144 0.000 0.776 295 S HN 1.249 nan 8.310 nan 0.000 0.517 296 D N 1.670 122.168 120.400 0.163 0.000 3.528 296 D HA -0.261 4.309 4.640 -0.118 0.000 0.163 296 D C 0.683 177.077 176.300 0.157 0.000 1.069 296 D CA 2.317 56.449 54.000 0.220 0.000 1.082 296 D CB -1.426 39.547 40.800 0.287 0.000 0.538 296 D HN 0.649 nan 8.370 nan 0.000 0.579 297 S N -0.044 115.743 115.700 0.146 0.000 2.597 297 S HA 0.334 4.733 4.470 -0.118 0.000 0.224 297 S C 0.637 175.264 174.600 0.045 0.000 0.955 297 S CA -0.376 57.868 58.200 0.074 0.000 0.933 297 S CB 0.064 63.289 63.200 0.043 0.000 0.788 297 S HN 0.313 nan 8.310 nan 0.000 0.488 298 L N 4.334 125.613 121.223 0.094 0.000 2.360 298 L HA 0.346 4.615 4.340 -0.118 0.000 0.276 298 L C 0.586 177.500 176.870 0.074 0.000 1.121 298 L CA -0.273 54.597 54.840 0.049 0.000 0.845 298 L CB 0.110 42.266 42.059 0.162 0.000 1.143 298 L HN 0.369 nan 8.230 nan 0.000 0.452 299 N N 4.353 123.070 118.700 0.028 0.000 2.347 299 N HA 0.232 4.902 4.740 -0.118 0.000 0.253 299 N C -2.135 173.456 175.510 0.134 0.000 1.274 299 N CA -1.739 51.354 53.050 0.072 0.000 0.941 299 N CB -0.179 38.349 38.487 0.069 0.000 1.200 299 N HN 0.172 nan 8.380 nan 0.000 0.514 300 P HA -0.178 nan 4.420 nan 0.000 0.215 300 P C 1.086 178.464 177.300 0.130 0.000 1.163 300 P CA 2.847 66.013 63.100 0.109 0.000 0.894 300 P CB -0.187 31.562 31.700 0.082 0.000 0.791 301 A N -1.094 121.795 122.820 0.116 0.000 1.902 301 A HA -0.250 3.999 4.320 -0.118 0.000 0.217 301 A C 1.988 179.606 177.584 0.057 0.000 1.181 301 A CA 1.931 54.006 52.037 0.063 0.000 0.623 301 A CB -1.840 17.162 19.000 0.004 0.000 0.818 301 A HN 0.241 nan 8.150 nan 0.000 0.443 302 H N -0.472 118.623 119.070 0.041 0.000 2.357 302 H HA 0.145 4.631 4.556 -0.116 0.000 0.301 302 H C 2.446 177.875 175.328 0.169 0.000 1.082 302 H CA 1.447 57.508 56.048 0.022 0.000 1.342 302 H CB -0.224 29.361 29.762 -0.296 0.000 1.389 302 H HN 0.506 nan 8.280 nan 0.000 0.511 303 A N 0.985 123.996 122.820 0.318 0.000 1.908 303 A HA -0.244 4.005 4.320 -0.118 0.000 0.218 303 A C 2.288 180.103 177.584 0.385 0.000 1.181 303 A CA 1.874 54.181 52.037 0.450 0.000 0.627 303 A CB -0.585 18.658 19.000 0.405 0.000 0.818 303 A HN 0.411 nan 8.150 nan 0.000 0.445 304 R N -0.393 120.253 120.500 0.242 0.000 2.073 304 R HA -0.130 4.140 4.340 -0.118 0.000 0.234 304 R C 1.870 178.263 176.300 0.155 0.000 1.134 304 R CA 1.833 58.040 56.100 0.179 0.000 0.952 304 R CB -0.346 30.025 30.300 0.119 0.000 0.850 304 R HN 0.420 nan 8.270 nan 0.000 0.433 305 I N 1.184 121.845 120.570 0.152 0.000 2.127 305 I HA -0.269 3.831 4.170 -0.118 0.000 0.241 305 I C 2.395 178.474 176.117 -0.063 0.000 1.075 305 I CA 1.047 62.407 61.300 0.100 0.000 1.334 305 I CB -1.181 36.918 38.000 0.164 0.000 1.040 305 I HN 0.324 nan 8.210 nan 0.000 0.405 306 L N 0.544 121.734 121.223 -0.054 0.000 2.083 306 L HA -0.167 4.103 4.340 -0.118 0.000 0.209 306 L C 2.284 179.043 176.870 -0.184 0.000 1.083 306 L CA 1.490 56.114 54.840 -0.360 0.000 0.752 306 L CB -0.796 40.945 42.059 -0.531 0.000 0.899 306 L HN 0.141 nan 8.230 nan 0.000 0.433 307 L N -0.960 120.387 121.223 0.207 0.000 2.046 307 L HA -0.180 4.089 4.340 -0.118 0.000 0.208 307 L C 2.353 179.285 176.870 0.104 0.000 1.077 307 L CA 1.839 56.863 54.840 0.307 0.000 0.747 307 L CB -0.436 41.812 42.059 0.316 0.000 0.896 307 L HN 0.302 nan 8.230 nan 0.000 0.432 308 M N -1.451 118.174 119.600 0.042 0.000 2.086 308 M HA -0.241 4.168 4.480 -0.118 0.000 0.261 308 M C 2.218 178.480 176.300 -0.065 0.000 1.067 308 M CA 1.826 57.139 55.300 0.021 0.000 1.116 308 M CB -0.441 32.192 32.600 0.056 0.000 1.348 308 M HN 0.286 nan 8.290 nan 0.000 0.407 309 L N -0.456 120.606 121.223 -0.268 0.000 2.093 309 L HA -0.123 4.147 4.340 -0.118 0.000 0.208 309 L C 2.808 179.444 176.870 -0.390 0.000 1.085 309 L CA 0.860 55.392 54.840 -0.514 0.000 0.755 309 L CB -0.781 40.579 42.059 -1.165 0.000 0.904 309 L HN 0.285 nan 8.230 nan 0.000 0.435 310 A N 0.248 122.903 122.820 -0.275 0.000 1.908 310 A HA -0.178 4.071 4.320 -0.118 0.000 0.218 310 A C 2.173 179.907 177.584 0.250 0.000 1.181 310 A CA 1.396 53.548 52.037 0.191 0.000 0.627 310 A CB -0.708 18.542 19.000 0.416 0.000 0.818 310 A HN 0.388 nan 8.150 nan 0.000 0.445 311 L N 0.235 121.540 121.223 0.137 0.000 2.456 311 L HA -0.105 4.164 4.340 -0.118 0.000 0.224 311 L C 2.540 179.474 176.870 0.107 0.000 1.148 311 L CA 1.430 56.344 54.840 0.124 0.000 0.825 311 L CB -0.572 41.542 42.059 0.092 0.000 0.937 311 L HN 0.657 nan 8.230 nan 0.000 0.450 312 T N -4.195 110.416 114.554 0.095 0.000 3.148 312 T HA 0.038 4.318 4.350 -0.118 0.000 0.253 312 T C 1.794 176.565 174.700 0.118 0.000 1.134 312 T CA 0.069 62.223 62.100 0.089 0.000 1.051 312 T CB 0.104 69.011 68.868 0.065 0.000 0.959 312 T HN 0.176 nan 8.240 nan 0.000 0.525 313 R N 0.149 120.754 120.500 0.175 0.000 2.225 313 R HA 0.398 4.667 4.340 -0.118 0.000 0.194 313 R C 0.922 177.322 176.300 0.167 0.000 0.949 313 R CA 0.542 56.754 56.100 0.186 0.000 1.088 313 R CB -0.017 30.456 30.300 0.288 0.000 1.106 313 R HN 0.469 nan 8.270 nan 0.000 0.566 314 T N -1.842 112.822 114.554 0.183 0.000 2.700 314 T HA 0.284 4.563 4.350 -0.118 0.000 0.307 314 T C -0.644 174.126 174.700 0.115 0.000 1.580 314 T CA -0.378 61.797 62.100 0.126 0.000 0.992 314 T CB 1.341 70.272 68.868 0.105 0.000 1.577 314 T HN -0.064 nan 8.240 nan 0.000 0.496 315 S N 0.538 116.284 115.700 0.076 0.000 2.603 315 S HA 0.255 4.654 4.470 -0.118 0.000 0.232 315 S C -0.055 174.571 174.600 0.044 0.000 1.016 315 S CA -0.309 57.930 58.200 0.065 0.000 0.976 315 S CB 0.099 63.330 63.200 0.051 0.000 0.921 315 S HN 0.776 nan 8.310 nan 0.000 0.516 316 D N 3.398 123.817 120.400 0.032 0.000 2.434 316 D HA 0.078 4.647 4.640 -0.118 0.000 0.252 316 D C -1.014 175.287 176.300 0.001 0.000 1.185 316 D CA -1.479 52.526 54.000 0.009 0.000 0.886 316 D CB 1.113 41.909 40.800 -0.007 0.000 1.148 316 D HN 0.047 nan 8.370 nan 0.000 0.483 317 P HA -0.179 nan 4.420 nan 0.000 0.216 317 P C 0.934 178.226 177.300 -0.013 0.000 1.153 317 P CA 1.077 64.174 63.100 -0.005 0.000 0.848 317 P CB 0.337 32.033 31.700 -0.006 0.000 0.787 318 K N -0.047 120.344 120.400 -0.015 0.000 2.057 318 K HA -0.051 4.198 4.320 -0.118 0.000 0.207 318 K C 2.187 178.758 176.600 -0.048 0.000 1.049 318 K CA 0.909 57.188 56.287 -0.013 0.000 0.931 318 K CB -1.455 31.040 32.500 -0.009 0.000 0.714 318 K HN -0.024 nan 8.250 nan 0.000 0.440 319 V N 1.003 120.855 119.914 -0.104 0.000 2.307 319 V HA -0.214 3.836 4.120 -0.118 0.000 0.245 319 V C 2.090 177.946 176.094 -0.398 0.000 1.045 319 V CA 1.641 63.780 62.300 -0.268 0.000 1.024 319 V CB -0.395 31.258 31.823 -0.284 0.000 0.651 319 V HN 0.242 nan 8.190 nan 0.000 0.449 320 I N -0.126 120.350 120.570 -0.157 0.000 2.226 320 I HA -0.291 3.808 4.170 -0.118 0.000 0.245 320 I C 2.647 178.888 176.117 0.206 0.000 1.100 320 I CA 1.671 63.026 61.300 0.092 0.000 1.374 320 I CB -0.370 37.729 38.000 0.165 0.000 1.057 320 I HN 0.352 nan 8.210 nan 0.000 0.413 321 Q N 1.304 121.143 119.800 0.065 0.000 2.124 321 Q HA -0.273 3.997 4.340 -0.118 0.000 0.202 321 Q C 1.914 177.987 176.000 0.121 0.000 0.977 321 Q CA 1.897 57.729 55.803 0.049 0.000 0.850 321 Q CB -0.135 28.618 28.738 0.024 0.000 0.901 321 Q HN 0.417 nan 8.270 nan 0.000 0.429 322 E N -1.232 119.043 120.200 0.126 0.000 2.106 322 E HA -0.165 4.114 4.350 -0.118 0.000 0.192 322 E C 1.354 178.157 176.600 0.338 0.000 0.984 322 E CA 1.148 57.669 56.400 0.201 0.000 0.806 322 E CB -0.393 29.354 29.700 0.078 0.000 0.750 322 E HN 0.470 nan 8.360 nan 0.000 0.458 323 Y N -0.460 120.032 120.300 0.321 0.000 2.165 323 Y HA -0.130 4.350 4.550 -0.116 0.000 0.286 323 Y C 1.978 178.089 175.900 0.352 0.000 1.155 323 Y CA 0.987 59.339 58.100 0.421 0.000 1.164 323 Y CB -0.903 37.777 38.460 0.367 0.000 0.978 323 Y HN 0.121 nan 8.280 nan 0.000 0.513 324 F N -1.031 119.108 119.950 0.315 0.000 2.365 324 F HA -0.173 4.284 4.527 -0.117 0.000 0.300 324 F C 2.175 178.040 175.800 0.108 0.000 1.090 324 F CA 1.261 59.354 58.000 0.156 0.000 1.408 324 F CB -0.277 38.716 39.000 -0.013 0.000 1.060 324 F HN 0.196 nan 8.300 nan 0.000 0.534 325 H N -1.678 117.603 119.070 0.352 0.000 2.553 325 H HA 0.130 4.616 4.556 -0.117 0.000 0.265 325 H C 2.008 177.439 175.328 0.173 0.000 0.964 325 H CA 1.524 57.708 56.048 0.228 0.000 1.156 325 H CB -0.179 29.686 29.762 0.171 0.000 1.411 325 H HN 0.275 nan 8.280 nan 0.000 0.558 326 T N -3.465 111.264 114.554 0.292 0.000 2.959 326 T HA 0.133 4.413 4.350 -0.118 0.000 0.254 326 T C 0.497 175.166 174.700 -0.052 0.000 1.003 326 T CA -0.174 61.986 62.100 0.099 0.000 0.950 326 T CB 0.192 69.070 68.868 0.017 0.000 1.090 326 T HN -0.065 nan 8.240 nan 0.000 0.503 327 Y N 0.000 120.398 120.300 0.163 0.000 2.660 327 Y HA 0.000 4.480 4.550 -0.117 0.000 0.201 327 Y CA 0.000 58.197 58.100 0.161 0.000 1.940 327 Y CB 0.000 38.540 38.460 0.133 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758