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 1hny_1_A DATA FIRST_RESID 2 DATA SEQUENCE YSPNTQQGRT SIVHLFEWRW VDIALEcERY LAPKGFGGVQ VSPPNENVAI DATA SEQUENCE YNPFRPWWER YQPVSYKLcT RSGNEDEFRN MVTRcNNVGV RIYVDAVINH DATA SEQUENCE MCGNAVSAGT SSTcGSYFNP GSRDFPAVPY SGWDFNDGKc KTGSGDIENY DATA SEQUENCE NDATQVRDcR LTGLLDLALE KDYVRSKIAE YMNHLIDIGV AGFRLDASKH DATA SEQUENCE MWPGDIKAIL DKLHNLNSNW FPAGSKPFIY QEVIDLGGEP IKSSDYFGNG DATA SEQUENCE RVTEFKYGAK LGTVIRKWNG EKMSYLKNWG EGWGFVPSDR ALVFVDNHDN DATA SEQUENCE QRGHGAGGAS ILTFWDARLY KMAVGFMLAH PYGFTRVMSS YRWPRQFQNG DATA SEQUENCE NDVNDWVGPP NNNGVIKEVT INPDTTcGND WVcEHRWRQI RNMVIFRNVV DATA SEQUENCE DGQPFTNWYD NGSNQVAFGR GNRGFIVFNN DDWSFSLTLQ TGLPAGTYcD DATA SEQUENCE VISGDKINGN cTGIKIYVSD DGKAHFSISN SAEDPFIAIH AESKL 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.950 175.900 0.084 0.000 1.272 2 Y CA 0.000 58.203 58.100 0.171 0.000 1.940 2 Y CB 0.000 38.491 38.460 0.052 0.000 1.050 3 S N 4.534 120.290 115.700 0.093 0.000 2.489 3 S HA 0.255 4.726 4.470 0.003 0.000 0.277 3 S C -1.414 172.897 174.600 -0.481 0.000 1.230 3 S CA -1.380 56.715 58.200 -0.174 0.000 1.053 3 S CB 1.041 64.201 63.200 -0.066 0.000 0.955 3 S HN 0.053 nan 8.310 nan 0.000 0.488 4 P HA -0.045 nan 4.420 nan 0.000 0.225 4 P C -0.211 176.879 177.300 -0.350 0.000 1.148 4 P CA 0.652 62.901 63.100 -1.417 0.000 0.779 4 P CB -0.232 30.398 31.700 -1.783 0.000 0.780 5 N N -1.108 117.496 118.700 -0.160 0.000 2.782 5 N HA -0.092 4.650 4.740 0.003 0.000 0.251 5 N C 0.145 175.743 175.510 0.146 0.000 1.101 5 N CA 1.406 54.501 53.050 0.074 0.000 0.764 5 N CB -2.513 36.051 38.487 0.128 0.000 1.122 5 N HN 0.394 nan 8.380 nan 0.000 0.561 6 T N -2.343 112.246 114.554 0.057 0.000 2.788 6 T HA 0.276 4.627 4.350 0.003 0.000 0.287 6 T C 0.599 175.329 174.700 0.050 0.000 1.007 6 T CA -0.468 61.685 62.100 0.089 0.000 1.005 6 T CB 1.693 70.628 68.868 0.112 0.000 1.012 6 T HN 0.075 nan 8.240 nan 0.000 0.530 7 Q N 0.767 120.585 119.800 0.030 0.000 2.392 7 Q HA 0.102 4.444 4.340 0.003 0.000 0.262 7 Q C 0.113 176.118 176.000 0.009 0.000 1.003 7 Q CA -0.377 55.429 55.803 0.005 0.000 0.888 7 Q CB 0.577 29.308 28.738 -0.012 0.000 1.260 7 Q HN 0.629 nan 8.270 nan 0.000 0.435 8 Q N 0.268 120.069 119.800 0.002 0.000 2.283 8 Q HA 0.104 4.446 4.340 0.003 0.000 0.301 8 Q C 0.494 176.489 176.000 -0.009 0.000 1.063 8 Q CA 1.692 57.494 55.803 -0.001 0.000 0.952 8 Q CB 0.019 28.755 28.738 -0.004 0.000 1.166 8 Q HN 0.839 nan 8.270 nan 0.000 0.381 9 G N 3.867 112.660 108.800 -0.011 0.000 2.136 9 G HA2 -0.273 3.688 3.960 0.003 0.000 0.242 9 G HA3 -0.273 3.688 3.960 0.003 0.000 0.242 9 G C -0.330 174.550 174.900 -0.034 0.000 0.989 9 G CA 0.156 45.240 45.100 -0.027 0.000 0.682 9 G HN 0.565 nan 8.290 nan 0.000 0.522 10 R N 0.142 120.636 120.500 -0.011 0.000 2.388 10 R HA 0.524 4.865 4.340 0.003 0.000 0.314 10 R C 1.088 177.398 176.300 0.017 0.000 0.959 10 R CA 0.125 56.218 56.100 -0.013 0.000 0.851 10 R CB 1.102 31.412 30.300 0.018 0.000 1.168 10 R HN 0.309 nan 8.270 nan 0.000 0.472 11 T N -2.584 111.931 114.554 -0.065 0.000 3.054 11 T HA 0.227 4.579 4.350 0.003 0.000 0.255 11 T C 0.548 174.971 174.700 -0.462 0.000 1.035 11 T CA -0.088 61.934 62.100 -0.128 0.000 0.941 11 T CB 0.426 69.214 68.868 -0.133 0.000 1.026 11 T HN 0.228 nan 8.240 nan 0.000 0.533 12 S N 0.923 116.418 115.700 -0.341 0.000 2.627 12 S HA 0.814 5.285 4.470 0.003 0.000 0.283 12 S C -0.877 173.666 174.600 -0.095 0.000 1.127 12 S CA -1.047 56.884 58.200 -0.448 0.000 0.863 12 S CB 1.724 64.742 63.200 -0.304 0.000 1.121 12 S HN 0.594 nan 8.310 nan 0.000 0.479 13 I N -1.118 119.418 120.570 -0.057 0.000 2.785 13 I HA 0.902 5.074 4.170 0.003 0.000 0.302 13 I C -1.201 174.989 176.117 0.122 0.000 1.069 13 I CA -1.171 60.207 61.300 0.131 0.000 1.045 13 I CB 1.860 39.953 38.000 0.154 0.000 1.236 13 I HN 0.339 nan 8.210 nan 0.000 0.429 14 V N 1.877 121.875 119.914 0.140 0.000 2.555 14 V HA 0.376 4.497 4.120 0.003 0.000 0.302 14 V C -0.478 175.643 176.094 0.045 0.000 1.038 14 V CA -0.575 61.761 62.300 0.060 0.000 0.887 14 V CB 1.082 32.808 31.823 -0.163 0.000 0.991 14 V HN 0.813 nan 8.190 nan 0.000 0.434 15 H N 5.061 124.094 119.070 -0.062 0.000 2.911 15 H HA 0.435 4.993 4.556 0.003 0.000 0.273 15 H C -0.444 174.809 175.328 -0.125 0.000 1.157 15 H CA -0.999 55.030 56.048 -0.032 0.000 1.402 15 H CB 0.586 30.356 29.762 0.012 0.000 1.463 15 H HN 0.637 nan 8.280 nan 0.000 0.475 16 L N 7.179 128.318 121.223 -0.140 0.000 2.512 16 L HA 0.107 4.449 4.340 0.003 0.000 0.247 16 L C 0.069 176.814 176.870 -0.209 0.000 1.204 16 L CA -0.702 53.747 54.840 -0.652 0.000 1.153 16 L CB -0.596 40.729 42.059 -1.223 0.000 1.415 16 L HN 0.444 nan 8.230 nan 0.000 0.406 17 F N 4.114 123.850 119.950 -0.357 0.000 2.569 17 F HA -0.052 4.476 4.527 0.002 0.000 0.395 17 F C 1.402 177.407 175.800 0.342 0.000 1.028 17 F CA 0.286 58.155 58.000 -0.218 0.000 1.158 17 F CB -0.106 38.618 39.000 -0.461 0.000 1.023 17 F HN 0.509 nan 8.300 nan 0.000 0.547 18 E N 2.367 122.547 120.200 -0.034 0.000 3.370 18 E HA -0.306 4.046 4.350 0.003 0.000 0.291 18 E C -0.545 176.146 176.600 0.150 0.000 0.916 18 E CA 0.964 57.328 56.400 -0.061 0.000 0.981 18 E CB -1.643 27.866 29.700 -0.318 0.000 1.498 18 E HN 0.607 nan 8.360 nan 0.000 0.452 19 W N 1.436 122.643 121.300 -0.154 0.000 2.150 19 W HA 0.237 4.899 4.660 0.003 0.000 0.341 19 W C 1.498 177.827 176.519 -0.317 0.000 1.276 19 W CA -0.150 56.988 57.345 -0.345 0.000 1.238 19 W CB 0.268 29.514 29.460 -0.357 0.000 1.128 19 W HN -0.111 nan 8.180 nan 0.000 0.581 20 R N 1.452 121.866 120.500 -0.143 0.000 2.539 20 R HA 0.054 4.395 4.340 0.003 0.000 0.275 20 R C 1.062 177.381 176.300 0.031 0.000 1.077 20 R CA -0.223 55.730 56.100 -0.246 0.000 1.097 20 R CB 0.485 30.670 30.300 -0.192 0.000 1.018 20 R HN 0.693 nan 8.270 nan 0.000 0.483 21 W N 0.877 122.214 121.300 0.062 0.000 2.335 21 W HA -0.237 4.425 4.660 0.002 0.000 0.311 21 W C 1.973 178.493 176.519 0.003 0.000 1.213 21 W CA 0.208 57.574 57.345 0.036 0.000 1.274 21 W CB -0.351 29.147 29.460 0.064 0.000 1.148 21 W HN 0.430 nan 8.180 nan 0.000 0.498 22 V N 1.199 121.246 119.914 0.221 0.000 2.407 22 V HA -0.276 3.846 4.120 0.003 0.000 0.248 22 V C 1.714 177.854 176.094 0.077 0.000 1.055 22 V CA 2.414 64.780 62.300 0.111 0.000 1.049 22 V CB -0.542 31.323 31.823 0.071 0.000 0.662 22 V HN 0.072 nan 8.190 nan 0.000 0.455 23 D N -0.203 120.234 120.400 0.062 0.000 2.183 23 D HA -0.058 4.583 4.640 0.003 0.000 0.203 23 D C 2.045 178.480 176.300 0.224 0.000 0.969 23 D CA 1.595 55.630 54.000 0.058 0.000 0.842 23 D CB -0.076 40.630 40.800 -0.158 0.000 0.957 23 D HN 0.511 nan 8.370 nan 0.000 0.484 24 I N 1.270 121.987 120.570 0.247 0.000 2.252 24 I HA -0.206 3.966 4.170 0.003 0.000 0.245 24 I C 2.552 178.696 176.117 0.044 0.000 1.102 24 I CA 0.743 62.124 61.300 0.136 0.000 1.385 24 I CB -0.232 37.831 38.000 0.106 0.000 1.064 24 I HN -0.101 nan 8.210 nan 0.000 0.414 25 A N 1.305 124.151 122.820 0.043 0.000 1.892 25 A HA -0.206 4.115 4.320 0.003 0.000 0.218 25 A C 2.319 179.911 177.584 0.013 0.000 1.188 25 A CA 1.653 53.687 52.037 -0.004 0.000 0.631 25 A CB -0.967 18.034 19.000 0.003 0.000 0.822 25 A HN 0.376 nan 8.150 nan 0.000 0.447 26 L N -1.247 120.001 121.223 0.042 0.000 2.017 26 L HA -0.199 4.143 4.340 0.003 0.000 0.208 26 L C 2.706 179.617 176.870 0.068 0.000 1.073 26 L CA 1.738 56.607 54.840 0.048 0.000 0.745 26 L CB -0.474 41.611 42.059 0.044 0.000 0.894 26 L HN 0.417 nan 8.230 nan 0.000 0.432 27 E N -0.261 119.996 120.200 0.095 0.000 2.085 27 E HA -0.220 4.131 4.350 0.003 0.000 0.194 27 E C 2.270 178.904 176.600 0.056 0.000 0.994 27 E CA 1.601 58.064 56.400 0.105 0.000 0.801 27 E CB -0.357 29.395 29.700 0.087 0.000 0.743 27 E HN 0.432 nan 8.360 nan 0.000 0.453 28 c N 0.476 119.075 118.600 -0.002 0.000 2.398 28 c HA -0.149 4.423 4.570 0.003 0.000 0.276 28 c C 2.394 176.490 174.090 0.010 0.000 1.222 28 c CA 1.340 57.656 56.329 -0.022 0.000 1.746 28 c CB -0.937 41.534 42.510 -0.065 0.000 2.039 28 c HN 0.534 nan 8.230 nan 0.000 0.470 29 E N 0.234 120.445 120.200 0.017 0.000 2.112 29 E HA -0.144 4.208 4.350 0.003 0.000 0.190 29 E C 2.321 178.950 176.600 0.049 0.000 0.979 29 E CA 0.872 57.286 56.400 0.024 0.000 0.814 29 E CB -0.184 29.527 29.700 0.019 0.000 0.762 29 E HN 0.719 nan 8.360 nan 0.000 0.460 30 R N -1.078 119.471 120.500 0.082 0.000 2.246 30 R HA 0.016 4.357 4.340 0.003 0.000 0.199 30 R C 1.188 177.599 176.300 0.186 0.000 0.984 30 R CA 0.948 57.117 56.100 0.114 0.000 1.015 30 R CB 0.068 30.438 30.300 0.116 0.000 0.930 30 R HN 0.211 nan 8.270 nan 0.000 0.475 31 Y N -0.028 120.290 120.300 0.029 0.000 3.006 31 Y HA 0.270 4.822 4.550 0.003 0.000 0.236 31 Y C 1.707 177.637 175.900 0.050 0.000 1.088 31 Y CA -0.273 57.852 58.100 0.041 0.000 1.307 31 Y CB 0.315 38.795 38.460 0.033 0.000 1.445 31 Y HN -0.160 nan 8.280 nan 0.000 0.433 32 L N 0.419 121.720 121.223 0.131 0.000 2.012 32 L HA -0.215 4.127 4.340 0.003 0.000 0.210 32 L C 2.618 179.562 176.870 0.123 0.000 1.073 32 L CA 1.663 56.547 54.840 0.074 0.000 0.748 32 L CB -0.931 41.109 42.059 -0.032 0.000 0.891 32 L HN 0.373 nan 8.230 nan 0.000 0.431 33 A N 0.501 123.352 122.820 0.052 0.000 1.858 33 A HA -0.099 4.223 4.320 0.003 0.000 0.216 33 A C 0.071 177.664 177.584 0.015 0.000 1.190 33 A CA 1.609 53.664 52.037 0.031 0.000 0.617 33 A CB -1.911 17.092 19.000 0.006 0.000 0.827 33 A HN 0.314 nan 8.150 nan 0.000 0.443 34 P HA -0.119 nan 4.420 nan 0.000 0.220 34 P C 0.627 177.890 177.300 -0.061 0.000 1.148 34 P CA 1.119 64.196 63.100 -0.039 0.000 0.803 34 P CB -0.040 31.630 31.700 -0.050 0.000 0.782 35 K N -1.172 119.181 120.400 -0.078 0.000 2.410 35 K HA 0.254 4.575 4.320 0.003 0.000 0.200 35 K C 1.156 177.756 176.600 0.001 0.000 1.023 35 K CA 0.533 56.786 56.287 -0.057 0.000 1.149 35 K CB -0.389 32.007 32.500 -0.174 0.000 0.859 35 K HN 0.205 nan 8.250 nan 0.000 0.514 36 G N 1.831 110.644 108.800 0.021 0.000 2.160 36 G HA2 -0.268 3.693 3.960 0.003 0.000 0.251 36 G HA3 -0.268 3.693 3.960 0.003 0.000 0.251 36 G C -0.183 174.676 174.900 -0.068 0.000 1.008 36 G CA -0.277 44.800 45.100 -0.038 0.000 0.724 36 G HN 0.203 nan 8.290 nan 0.000 0.514 37 F N 0.460 120.397 119.950 -0.022 0.000 2.443 37 F HA 0.499 5.028 4.527 0.003 0.000 0.353 37 F C 1.791 177.596 175.800 0.008 0.000 1.101 37 F CA 0.786 58.786 58.000 0.000 0.000 1.226 37 F CB 1.361 40.375 39.000 0.023 0.000 1.140 37 F HN 0.001 nan 8.300 nan 0.000 0.557 38 G N 1.538 110.437 108.800 0.166 0.000 2.430 38 G HA2 0.401 4.362 3.960 0.003 0.000 0.216 38 G HA3 0.401 4.362 3.960 0.003 0.000 0.216 38 G C 0.490 175.516 174.900 0.210 0.000 1.146 38 G CA 0.656 45.851 45.100 0.159 0.000 0.793 38 G HN 1.017 nan 8.290 nan 0.000 0.537 39 G N -2.044 106.914 108.800 0.264 0.000 2.495 39 G HA2 0.458 4.420 3.960 0.003 0.000 0.294 39 G HA3 0.458 4.420 3.960 0.003 0.000 0.294 39 G C -2.195 172.848 174.900 0.238 0.000 1.397 39 G CA -0.291 44.978 45.100 0.282 0.000 0.790 39 G HN 0.471 nan 8.290 nan 0.000 0.486 40 V N 0.359 120.392 119.914 0.198 0.000 2.588 40 V HA 0.558 4.679 4.120 0.003 0.000 0.304 40 V C -0.129 176.107 176.094 0.237 0.000 1.042 40 V CA -0.675 61.694 62.300 0.115 0.000 0.877 40 V CB 1.661 33.448 31.823 -0.060 0.000 0.996 40 V HN 0.853 nan 8.190 nan 0.000 0.425 41 Q N 3.408 123.348 119.800 0.234 0.000 2.296 41 Q HA 0.600 4.942 4.340 0.003 0.000 0.257 41 Q C -0.605 175.548 176.000 0.255 0.000 0.942 41 Q CA -0.425 55.527 55.803 0.248 0.000 0.939 41 Q CB 1.731 30.544 28.738 0.125 0.000 1.198 41 Q HN 0.811 nan 8.270 nan 0.000 0.429 42 V N 1.147 121.213 119.914 0.252 0.000 2.966 42 V HA 0.595 4.716 4.120 0.003 0.000 0.317 42 V C 0.076 176.418 176.094 0.414 0.000 1.070 42 V CA -0.830 61.688 62.300 0.362 0.000 1.008 42 V CB 1.708 33.761 31.823 0.383 0.000 1.070 42 V HN 0.750 nan 8.190 nan 0.000 0.457 43 S N 2.671 118.670 115.700 0.497 0.000 2.593 43 S HA 0.374 4.846 4.470 0.003 0.000 0.269 43 S C -2.421 172.397 174.600 0.364 0.000 1.334 43 S CA -0.440 58.005 58.200 0.407 0.000 1.015 43 S CB 0.366 63.741 63.200 0.293 0.000 0.912 43 S HN 0.849 nan 8.310 nan 0.000 0.541 44 P HA 0.051 nan 4.420 nan 0.000 0.256 44 P C -1.884 175.562 177.300 0.242 0.000 1.173 44 P CA -0.763 62.430 63.100 0.156 0.000 0.768 44 P CB -0.010 31.667 31.700 -0.039 0.000 0.758 45 P HA -0.066 nan 4.420 nan 0.000 0.249 45 P C -0.128 177.259 177.300 0.144 0.000 1.229 45 P CA 0.634 63.899 63.100 0.276 0.000 0.788 45 P CB 0.207 31.732 31.700 -0.291 0.000 1.072 46 N N 0.524 119.286 118.700 0.104 0.000 2.508 46 N HA 0.053 4.794 4.740 0.003 0.000 0.285 46 N C -0.231 175.261 175.510 -0.030 0.000 1.144 46 N CA -0.477 52.577 53.050 0.007 0.000 0.978 46 N CB 1.330 39.739 38.487 -0.129 0.000 1.180 46 N HN -0.045 nan 8.380 nan 0.000 0.484 47 E N 0.460 120.625 120.200 -0.058 0.000 2.529 47 E HA -0.096 4.256 4.350 0.003 0.000 0.259 47 E C -0.342 176.179 176.600 -0.132 0.000 0.966 47 E CA 0.125 56.479 56.400 -0.076 0.000 0.937 47 E CB 0.290 29.945 29.700 -0.075 0.000 0.923 47 E HN 0.743 nan 8.360 nan 0.000 0.468 48 N N 2.269 120.893 118.700 -0.127 0.000 2.629 48 N HA 0.247 4.989 4.740 0.003 0.000 0.279 48 N C -0.945 174.452 175.510 -0.188 0.000 1.344 48 N CA -0.791 52.164 53.050 -0.157 0.000 0.789 48 N CB 1.428 39.845 38.487 -0.117 0.000 1.508 48 N HN 0.292 nan 8.380 nan 0.000 0.516 49 V N -0.175 119.614 119.914 -0.208 0.000 2.686 49 V HA 0.513 4.635 4.120 0.003 0.000 0.295 49 V C 0.124 176.151 176.094 -0.111 0.000 1.055 49 V CA -0.409 61.782 62.300 -0.182 0.000 1.050 49 V CB 0.309 32.027 31.823 -0.174 0.000 0.984 49 V HN 0.873 nan 8.190 nan 0.000 0.482 50 A N 7.894 130.677 122.820 -0.063 0.000 2.279 50 A HA 0.646 4.968 4.320 0.003 0.000 0.306 50 A C -0.311 177.138 177.584 -0.224 0.000 1.300 50 A CA -0.418 51.494 52.037 -0.208 0.000 0.925 50 A CB -0.171 18.759 19.000 -0.116 0.000 1.152 50 A HN 0.829 nan 8.150 nan 0.000 0.544 51 I N 2.505 122.849 120.570 -0.376 0.000 2.321 51 I HA 0.230 4.402 4.170 0.003 0.000 0.291 51 I C -0.124 175.708 176.117 -0.475 0.000 0.998 51 I CA -0.034 61.108 61.300 -0.263 0.000 1.227 51 I CB 1.217 39.086 38.000 -0.220 0.000 1.368 51 I HN 0.793 nan 8.210 nan 0.000 0.466 52 Y N 3.246 123.484 120.300 -0.103 0.000 2.449 52 Y HA 0.211 4.762 4.550 0.002 0.000 0.254 52 Y C 0.673 176.562 175.900 -0.019 0.000 1.140 52 Y CA -0.216 57.849 58.100 -0.058 0.000 1.272 52 Y CB 0.361 38.833 38.460 0.019 0.000 1.114 52 Y HN 0.490 nan 8.280 nan 0.000 0.525 53 N N 1.306 120.019 118.700 0.022 0.000 2.581 53 N HA 0.230 4.971 4.740 0.003 0.000 0.279 53 N C -2.953 172.467 175.510 -0.149 0.000 1.124 53 N CA -1.945 51.075 53.050 -0.051 0.000 0.833 53 N CB 1.262 39.753 38.487 0.007 0.000 1.338 53 N HN -0.154 nan 8.380 nan 0.000 0.533 54 P HA 0.187 nan 4.420 nan 0.000 0.274 54 P C -0.488 176.590 177.300 -0.370 0.000 1.260 54 P CA -0.381 62.330 63.100 -0.649 0.000 0.793 54 P CB 0.615 31.333 31.700 -1.637 0.000 1.048 55 F N 2.238 121.982 119.950 -0.343 0.000 2.490 55 F HA 0.125 4.654 4.527 0.003 0.000 0.357 55 F C 0.646 176.431 175.800 -0.026 0.000 1.166 55 F CA -0.172 57.784 58.000 -0.074 0.000 1.116 55 F CB -0.246 38.803 39.000 0.081 0.000 1.171 55 F HN 0.197 nan 8.300 nan 0.000 0.576 56 R N 3.360 123.478 120.500 -0.636 0.000 3.059 56 R HA -0.155 4.187 4.340 0.003 0.000 0.251 56 R C -2.663 173.436 176.300 -0.335 0.000 0.886 56 R CA 0.196 55.930 56.100 -0.610 0.000 0.634 56 R CB -2.411 27.400 30.300 -0.815 0.000 1.282 56 R HN 0.399 nan 8.270 nan 0.000 0.487 57 P HA -0.020 nan 4.420 nan 0.000 0.272 57 P C 1.513 178.558 177.300 -0.425 0.000 1.230 57 P CA -0.485 62.321 63.100 -0.490 0.000 0.788 57 P CB 0.239 31.095 31.700 -1.407 0.000 0.949 58 W N 2.845 124.050 121.300 -0.159 0.000 2.350 58 W HA -0.125 4.537 4.660 0.003 0.000 0.289 58 W C 1.754 178.407 176.519 0.223 0.000 1.215 58 W CA 0.872 58.256 57.345 0.066 0.000 1.236 58 W CB -1.866 27.805 29.460 0.351 0.000 1.130 58 W HN 0.484 nan 8.180 nan 0.000 0.541 59 W N 3.430 124.370 121.300 -0.600 0.000 2.825 59 W HA -0.033 4.629 4.660 0.003 0.000 0.243 59 W C 1.636 178.096 176.519 -0.098 0.000 1.293 59 W CA 0.994 58.035 57.345 -0.506 0.000 1.403 59 W CB -1.292 27.504 29.460 -1.105 0.000 1.134 59 W HN 0.201 nan 8.180 nan 0.000 0.666 60 E N 1.845 122.021 120.200 -0.039 0.000 2.204 60 E HA -0.191 4.160 4.350 0.003 0.000 0.195 60 E C 1.895 178.504 176.600 0.015 0.000 0.990 60 E CA 0.985 57.379 56.400 -0.011 0.000 0.821 60 E CB -0.668 28.910 29.700 -0.203 0.000 0.750 60 E HN 0.267 nan 8.360 nan 0.000 0.477 61 R N -0.290 120.202 120.500 -0.013 0.000 2.285 61 R HA -0.060 4.282 4.340 0.003 0.000 0.213 61 R C 0.497 176.608 176.300 -0.314 0.000 1.068 61 R CA 0.839 56.842 56.100 -0.162 0.000 1.004 61 R CB -0.108 30.070 30.300 -0.204 0.000 0.873 61 R HN 0.336 nan 8.270 nan 0.000 0.467 62 Y N 0.216 120.656 120.300 0.233 0.000 2.625 62 Y HA 0.205 4.756 4.550 0.002 0.000 0.285 62 Y C 0.102 176.174 175.900 0.287 0.000 1.168 62 Y CA -0.043 58.232 58.100 0.292 0.000 1.250 62 Y CB 0.501 39.175 38.460 0.355 0.000 1.130 62 Y HN -0.097 nan 8.280 nan 0.000 0.526 63 Q N 1.134 121.056 119.800 0.203 0.000 2.932 63 Q HA 0.281 4.622 4.340 0.003 0.000 0.248 63 Q C -2.805 173.184 176.000 -0.018 0.000 0.982 63 Q CA -2.055 53.825 55.803 0.128 0.000 0.730 63 Q CB 1.559 30.361 28.738 0.107 0.000 1.249 63 Q HN 0.060 nan 8.270 nan 0.000 0.476 64 P HA 0.023 nan 4.420 nan 0.000 0.271 64 P C 0.116 177.257 177.300 -0.265 0.000 1.218 64 P CA -0.080 62.913 63.100 -0.177 0.000 0.780 64 P CB 1.420 32.997 31.700 -0.206 0.000 0.901 65 V N 0.454 120.192 119.914 -0.294 0.000 3.359 65 V HA 0.130 4.252 4.120 0.003 0.000 0.245 65 V C 0.787 176.777 176.094 -0.174 0.000 1.247 65 V CA 1.434 63.593 62.300 -0.236 0.000 1.145 65 V CB 0.534 32.101 31.823 -0.428 0.000 0.906 65 V HN 0.830 nan 8.190 nan 0.000 0.464 66 S N -2.215 113.282 115.700 -0.338 0.000 0.000 66 S HA 0.432 4.903 4.470 0.003 0.000 0.000 66 S C -0.883 173.363 174.600 -0.590 0.000 0.000 66 S CA -0.373 57.560 58.200 -0.445 0.000 0.000 66 S CB 0.799 63.891 63.200 -0.180 0.000 0.000 66 S HN -0.021 nan 8.310 nan 0.000 0.000 67 Y N 0.803 120.951 120.300 -0.254 0.000 2.571 67 Y HA 0.470 5.022 4.550 0.003 0.000 0.275 67 Y C 0.607 176.419 175.900 -0.148 0.000 1.179 67 Y CA -0.765 57.099 58.100 -0.393 0.000 1.242 67 Y CB -0.276 37.894 38.460 -0.483 0.000 1.126 67 Y HN 0.418 nan 8.280 nan 0.000 0.524 68 K N 1.124 121.535 120.400 0.019 0.000 2.401 68 K HA 0.198 4.520 4.320 0.003 0.000 0.278 68 K C -0.209 176.433 176.600 0.070 0.000 1.018 68 K CA 0.002 56.332 56.287 0.072 0.000 0.981 68 K CB 0.538 33.066 32.500 0.047 0.000 0.933 68 K HN 0.168 nan 8.250 nan 0.000 0.477 69 L N 3.954 125.232 121.223 0.093 0.000 2.399 69 L HA 0.177 4.519 4.340 0.003 0.000 0.257 69 L C -0.386 176.557 176.870 0.122 0.000 1.236 69 L CA -0.538 54.329 54.840 0.046 0.000 1.144 69 L CB -0.125 41.875 42.059 -0.098 0.000 1.379 69 L HN 0.587 nan 8.230 nan 0.000 0.414 70 c N 2.155 120.825 118.600 0.116 0.000 2.789 70 c HA 0.669 5.240 4.570 0.003 0.000 0.367 70 c C 0.320 174.454 174.090 0.073 0.000 1.062 70 c CA -0.117 56.282 56.329 0.116 0.000 1.297 70 c CB 0.682 43.242 42.510 0.084 0.000 1.794 70 c HN 0.834 nan 8.230 nan 0.000 0.474 71 T N 2.117 116.715 114.554 0.074 0.000 2.696 71 T HA 0.510 4.862 4.350 0.003 0.000 0.291 71 T C 0.886 175.529 174.700 -0.096 0.000 1.095 71 T CA -0.704 61.387 62.100 -0.015 0.000 1.026 71 T CB 1.114 69.987 68.868 0.008 0.000 1.390 71 T HN 0.570 nan 8.240 nan 0.000 0.513 72 R N 0.158 120.567 120.500 -0.152 0.000 2.237 72 R HA 0.053 4.395 4.340 0.003 0.000 0.219 72 R C 2.102 178.225 176.300 -0.294 0.000 1.080 72 R CA 0.910 56.901 56.100 -0.182 0.000 0.995 72 R CB -0.378 29.814 30.300 -0.180 0.000 0.875 72 R HN 0.546 nan 8.270 nan 0.000 0.462 73 S N -0.321 115.079 115.700 -0.500 0.000 2.461 73 S HA 0.105 4.577 4.470 0.003 0.000 0.228 73 S C 0.823 174.806 174.600 -1.028 0.000 1.005 73 S CA 0.743 58.365 58.200 -0.964 0.000 0.942 73 S CB 0.564 62.674 63.200 -1.817 0.000 0.776 73 S HN 0.647 nan 8.310 nan 0.000 0.514 74 G N 1.388 109.875 108.800 -0.522 0.000 2.368 74 G HA2 0.165 4.126 3.960 0.003 0.000 0.302 74 G HA3 0.165 4.126 3.960 0.003 0.000 0.302 74 G C -1.366 173.707 174.900 0.289 0.000 1.329 74 G CA -0.648 44.425 45.100 -0.046 0.000 0.935 74 G HN 0.309 nan 8.290 nan 0.000 0.590 75 N N -0.656 118.229 118.700 0.309 0.000 2.476 75 N HA 0.378 5.120 4.740 0.003 0.000 0.287 75 N C 1.060 176.755 175.510 0.308 0.000 1.262 75 N CA 0.134 53.341 53.050 0.261 0.000 0.980 75 N CB 0.932 39.518 38.487 0.165 0.000 1.163 75 N HN 0.765 nan 8.380 nan 0.000 0.592 76 E N -0.775 119.550 120.200 0.209 0.000 2.085 76 E HA -0.226 4.126 4.350 0.003 0.000 0.194 76 E C 0.495 177.207 176.600 0.186 0.000 0.994 76 E CA 1.497 58.004 56.400 0.179 0.000 0.801 76 E CB -0.093 29.699 29.700 0.154 0.000 0.743 76 E HN 0.548 nan 8.360 nan 0.000 0.453 77 D N 0.465 120.964 120.400 0.165 0.000 2.104 77 D HA -0.193 4.449 4.640 0.003 0.000 0.194 77 D C 1.792 178.172 176.300 0.133 0.000 0.994 77 D CA 1.255 55.336 54.000 0.134 0.000 0.830 77 D CB -0.207 40.661 40.800 0.113 0.000 0.959 77 D HN 0.389 nan 8.370 nan 0.000 0.452 78 E N -0.042 120.273 120.200 0.191 0.000 2.077 78 E HA -0.158 4.193 4.350 0.003 0.000 0.193 78 E C 1.978 178.671 176.600 0.155 0.000 0.989 78 E CA 0.505 57.042 56.400 0.229 0.000 0.800 78 E CB -0.198 29.720 29.700 0.363 0.000 0.746 78 E HN 0.235 nan 8.360 nan 0.000 0.452 79 F N 1.716 121.616 119.950 -0.083 0.000 2.113 79 F HA -0.117 4.412 4.527 0.003 0.000 0.297 79 F C 2.334 177.960 175.800 -0.290 0.000 1.103 79 F CA 1.409 59.098 58.000 -0.518 0.000 1.248 79 F CB 0.080 38.686 39.000 -0.657 0.000 0.999 79 F HN -0.217 nan 8.300 nan 0.000 0.475 80 R N 0.234 120.738 120.500 0.007 0.000 2.091 80 R HA -0.224 4.118 4.340 0.003 0.000 0.238 80 R C 2.281 178.524 176.300 -0.096 0.000 1.136 80 R CA 1.490 57.573 56.100 -0.028 0.000 0.959 80 R CB -0.942 29.405 30.300 0.078 0.000 0.856 80 R HN 0.433 nan 8.270 nan 0.000 0.437 81 N N 1.093 119.760 118.700 -0.055 0.000 2.120 81 N HA -0.211 4.530 4.740 0.003 0.000 0.188 81 N C 1.842 177.284 175.510 -0.112 0.000 1.024 81 N CA 1.431 54.458 53.050 -0.039 0.000 0.852 81 N CB -0.024 38.472 38.487 0.015 0.000 1.003 81 N HN 0.226 nan 8.380 nan 0.000 0.424 82 M N 0.809 120.292 119.600 -0.194 0.000 2.067 82 M HA -0.137 4.344 4.480 0.003 0.000 0.260 82 M C 1.963 178.038 176.300 -0.375 0.000 1.069 82 M CA 1.402 56.547 55.300 -0.258 0.000 1.117 82 M CB -0.136 32.285 32.600 -0.299 0.000 1.334 82 M HN -0.027 nan 8.290 nan 0.000 0.407 83 V N 0.676 120.268 119.914 -0.537 0.000 2.332 83 V HA -0.272 3.849 4.120 0.003 0.000 0.248 83 V C 2.345 178.160 176.094 -0.465 0.000 1.055 83 V CA 2.368 64.339 62.300 -0.548 0.000 1.038 83 V CB -1.370 30.107 31.823 -0.577 0.000 0.651 83 V HN 0.592 nan 8.190 nan 0.000 0.450 84 T N -0.298 114.091 114.554 -0.274 0.000 2.622 84 T HA -0.230 4.122 4.350 0.003 0.000 0.266 84 T C 2.092 176.712 174.700 -0.134 0.000 1.047 84 T CA 1.831 63.864 62.100 -0.113 0.000 1.159 84 T CB -0.271 68.655 68.868 0.097 0.000 0.863 84 T HN 0.391 nan 8.240 nan 0.000 0.422 85 R N -0.014 120.417 120.500 -0.115 0.000 2.091 85 R HA -0.072 4.270 4.340 0.003 0.000 0.238 85 R C 2.843 179.059 176.300 -0.140 0.000 1.136 85 R CA 1.518 57.566 56.100 -0.086 0.000 0.959 85 R CB -0.812 29.452 30.300 -0.061 0.000 0.856 85 R HN 0.388 nan 8.270 nan 0.000 0.437 86 c N 0.509 118.980 118.600 -0.216 0.000 2.436 86 c HA -0.046 4.525 4.570 0.003 0.000 0.277 86 c C 2.348 176.248 174.090 -0.317 0.000 1.241 86 c CA 0.540 56.725 56.329 -0.240 0.000 1.721 86 c CB -1.000 41.344 42.510 -0.276 0.000 2.043 86 c HN 0.520 nan 8.230 nan 0.000 0.472 87 N N 1.476 119.858 118.700 -0.530 0.000 2.166 87 N HA -0.092 4.650 4.740 0.003 0.000 0.186 87 N C 1.309 176.541 175.510 -0.463 0.000 1.019 87 N CA 1.096 53.666 53.050 -0.800 0.000 0.856 87 N CB -0.673 36.718 38.487 -1.827 0.000 0.993 87 N HN 0.502 nan 8.380 nan 0.000 0.426 88 N N 0.132 118.715 118.700 -0.195 0.000 2.443 88 N HA -0.063 4.679 4.740 0.003 0.000 0.184 88 N C 0.945 176.447 175.510 -0.013 0.000 1.037 88 N CA 0.414 53.494 53.050 0.049 0.000 0.896 88 N CB 0.133 38.685 38.487 0.110 0.000 0.959 88 N HN 0.108 nan 8.380 nan 0.000 0.442 89 V N -1.273 118.597 119.914 -0.074 0.000 3.319 89 V HA 0.340 4.462 4.120 0.003 0.000 0.317 89 V C 1.235 177.290 176.094 -0.064 0.000 1.411 89 V CA 0.338 62.608 62.300 -0.050 0.000 1.112 89 V CB 0.004 31.805 31.823 -0.036 0.000 1.031 89 V HN 0.288 nan 8.190 nan 0.000 0.448 90 G N 0.939 109.674 108.800 -0.109 0.000 2.147 90 G HA2 -0.212 3.750 3.960 0.003 0.000 0.244 90 G HA3 -0.212 3.750 3.960 0.003 0.000 0.244 90 G C 0.042 174.884 174.900 -0.097 0.000 1.005 90 G CA 0.243 45.278 45.100 -0.109 0.000 0.713 90 G HN 0.491 nan 8.290 nan 0.000 0.515 91 V N 2.046 121.883 119.914 -0.128 0.000 2.357 91 V HA 0.566 4.688 4.120 0.003 0.000 0.284 91 V C 0.561 176.551 176.094 -0.174 0.000 1.018 91 V CA -1.305 60.940 62.300 -0.091 0.000 0.841 91 V CB 1.403 33.191 31.823 -0.058 0.000 0.991 91 V HN 0.334 nan 8.190 nan 0.000 0.437 92 R N 4.224 124.647 120.500 -0.129 0.000 2.560 92 R HA 0.542 4.884 4.340 0.003 0.000 0.270 92 R C -0.592 175.477 176.300 -0.385 0.000 1.074 92 R CA -0.653 55.287 56.100 -0.267 0.000 1.140 92 R CB 0.997 31.158 30.300 -0.231 0.000 1.073 92 R HN 0.426 nan 8.270 nan 0.000 0.527 93 I N 2.653 122.872 120.570 -0.585 0.000 2.433 93 I HA 0.305 4.477 4.170 0.003 0.000 0.292 93 I C -0.652 175.019 176.117 -0.742 0.000 1.001 93 I CA -0.952 60.042 61.300 -0.511 0.000 1.119 93 I CB 1.169 38.904 38.000 -0.442 0.000 1.289 93 I HN 0.430 nan 8.210 nan 0.000 0.438 94 Y N 4.572 124.832 120.300 -0.067 0.000 2.331 94 Y HA 0.472 5.023 4.550 0.003 0.000 0.334 94 Y C 0.154 176.016 175.900 -0.063 0.000 0.960 94 Y CA -0.947 57.110 58.100 -0.072 0.000 1.130 94 Y CB 1.887 40.442 38.460 0.158 0.000 1.164 94 Y HN 0.176 nan 8.280 nan 0.000 0.458 95 V N 3.168 123.043 119.914 -0.066 0.000 2.509 95 V HA 0.107 4.228 4.120 0.003 0.000 0.284 95 V C -0.161 176.026 176.094 0.154 0.000 1.047 95 V CA -0.652 61.688 62.300 0.067 0.000 0.952 95 V CB 1.428 33.281 31.823 0.050 0.000 0.988 95 V HN 0.674 nan 8.190 nan 0.000 0.469 96 D N 4.386 124.894 120.400 0.180 0.000 2.352 96 D HA 0.330 4.971 4.640 0.003 0.000 0.245 96 D C 0.067 176.498 176.300 0.219 0.000 1.224 96 D CA -0.091 54.014 54.000 0.176 0.000 0.879 96 D CB 1.223 42.156 40.800 0.223 0.000 1.057 96 D HN 0.667 nan 8.370 nan 0.000 0.491 97 A N 4.207 127.142 122.820 0.192 0.000 2.279 97 A HA 0.397 4.718 4.320 0.003 0.000 0.306 97 A C -0.130 177.535 177.584 0.135 0.000 1.300 97 A CA -0.685 51.458 52.037 0.176 0.000 0.925 97 A CB 0.649 19.676 19.000 0.046 0.000 1.152 97 A HN 0.390 nan 8.150 nan 0.000 0.544 98 V N 5.443 125.449 119.914 0.154 0.000 2.258 98 V HA 0.160 4.282 4.120 0.003 0.000 0.258 98 V C 0.814 176.895 176.094 -0.023 0.000 1.121 98 V CA 0.378 62.717 62.300 0.066 0.000 0.942 98 V CB -0.499 31.383 31.823 0.097 0.000 1.170 98 V HN 0.875 nan 8.190 nan 0.000 0.487 99 I N 0.471 121.005 120.570 -0.059 0.000 4.240 99 I HA 0.373 4.545 4.170 0.003 0.000 0.331 99 I C 1.408 177.481 176.117 -0.073 0.000 1.381 99 I CA 0.223 61.499 61.300 -0.040 0.000 1.136 99 I CB 0.227 38.206 38.000 -0.035 0.000 1.137 99 I HN 0.435 nan 8.210 nan 0.000 0.411 100 N N 1.498 120.115 118.700 -0.138 0.000 2.416 100 N HA -0.030 4.711 4.740 0.003 0.000 0.177 100 N C 0.490 176.020 175.510 0.033 0.000 1.036 100 N CA 0.763 53.809 53.050 -0.007 0.000 0.901 100 N CB 0.199 38.766 38.487 0.132 0.000 0.976 100 N HN 0.698 nan 8.380 nan 0.000 0.444 101 H N -3.435 115.668 119.070 0.055 0.000 2.960 101 H HA 0.314 4.872 4.556 0.002 0.000 0.323 101 H C -0.580 174.755 175.328 0.012 0.000 1.326 101 H CA -0.917 55.158 56.048 0.046 0.000 1.124 101 H CB 0.570 30.357 29.762 0.041 0.000 1.853 101 H HN -0.193 nan 8.280 nan 0.000 0.536 102 M N 0.743 120.436 119.600 0.156 0.000 2.407 102 M HA 0.320 4.801 4.480 0.003 0.000 0.235 102 M C 1.037 177.378 176.300 0.068 0.000 0.846 102 M CA -0.407 54.839 55.300 -0.090 0.000 1.540 102 M CB 0.303 32.565 32.600 -0.563 0.000 1.274 102 M HN 0.877 nan 8.290 nan 0.000 0.802 103 C N -0.262 119.059 119.300 0.036 0.000 2.590 103 C HA 0.809 5.270 4.460 0.003 0.000 0.354 103 C C 0.968 176.020 174.990 0.103 0.000 1.622 103 C CA -0.836 58.247 59.018 0.108 0.000 2.050 103 C CB -0.525 27.276 27.740 0.102 0.000 1.960 103 C HN 0.843 nan 8.230 nan 0.000 0.550 104 G N 1.192 110.039 108.800 0.078 0.000 2.343 104 G HA2 0.243 4.205 3.960 0.003 0.000 0.254 104 G HA3 0.243 4.205 3.960 0.003 0.000 0.254 104 G C 0.632 175.569 174.900 0.061 0.000 1.277 104 G CA 0.414 45.533 45.100 0.032 0.000 0.909 104 G HN 1.086 nan 8.290 nan 0.000 0.502 105 N N 1.495 120.207 118.700 0.019 0.000 2.334 105 N HA -0.119 4.622 4.740 0.003 0.000 0.187 105 N C 1.591 177.102 175.510 0.003 0.000 1.016 105 N CA 1.726 54.777 53.050 0.002 0.000 0.879 105 N CB 0.115 38.585 38.487 -0.028 0.000 0.965 105 N HN 0.439 nan 8.380 nan 0.000 0.438 106 A N -0.127 122.698 122.820 0.008 0.000 2.460 106 A HA 0.397 4.718 4.320 0.003 0.000 0.258 106 A C 0.120 177.719 177.584 0.024 0.000 1.300 106 A CA -0.532 51.508 52.037 0.004 0.000 0.913 106 A CB 0.050 19.045 19.000 -0.008 0.000 1.031 106 A HN 0.113 nan 8.150 nan 0.000 0.512 107 V N 0.581 120.533 119.914 0.063 0.000 2.834 107 V HA 0.219 4.341 4.120 0.003 0.000 0.301 107 V C 0.813 176.926 176.094 0.031 0.000 1.066 107 V CA -0.315 62.045 62.300 0.101 0.000 1.052 107 V CB 1.568 33.522 31.823 0.218 0.000 1.021 107 V HN 0.370 nan 8.190 nan 0.000 0.480 108 S N 2.405 118.102 115.700 -0.005 0.000 2.565 108 S HA 0.519 4.991 4.470 0.003 0.000 0.276 108 S C 0.421 174.839 174.600 -0.305 0.000 1.326 108 S CA -0.234 57.901 58.200 -0.107 0.000 1.045 108 S CB 1.084 64.236 63.200 -0.079 0.000 0.918 108 S HN 1.039 nan 8.310 nan 0.000 0.505 109 A N 2.368 124.968 122.820 -0.367 0.000 2.406 109 A HA 0.736 5.058 4.320 0.003 0.000 0.243 109 A C 1.021 178.233 177.584 -0.619 0.000 1.082 109 A CA 0.446 52.089 52.037 -0.656 0.000 0.786 109 A CB -0.363 18.383 19.000 -0.424 0.000 1.029 109 A HN 1.354 nan 8.150 nan 0.000 0.495 110 G N -0.957 107.321 108.800 -0.869 0.000 2.292 110 G HA2 0.345 4.306 3.960 0.003 0.000 0.194 110 G HA3 0.345 4.306 3.960 0.003 0.000 0.194 110 G C 0.179 174.858 174.900 -0.369 0.000 1.329 110 G CA 0.712 45.593 45.100 -0.364 0.000 1.100 110 G HN 1.874 nan 8.290 nan 0.000 0.470 111 T N -2.278 112.249 114.554 -0.045 0.000 3.296 111 T HA 0.541 4.893 4.350 0.003 0.000 0.285 111 T C 0.751 175.575 174.700 0.207 0.000 1.014 111 T CA 1.080 63.261 62.100 0.136 0.000 0.920 111 T CB 0.636 69.600 68.868 0.159 0.000 1.143 111 T HN 1.236 nan 8.240 nan 0.000 0.522 112 S N 2.860 118.706 115.700 0.244 0.000 4.139 112 S HA 0.462 4.934 4.470 0.003 0.000 0.215 112 S C 0.224 175.043 174.600 0.365 0.000 1.390 112 S CA -0.532 57.847 58.200 0.298 0.000 0.885 112 S CB -1.019 62.342 63.200 0.268 0.000 1.560 112 S HN 0.776 nan 8.310 nan 0.000 0.449 113 S N 1.231 117.086 115.700 0.258 0.000 2.599 113 S HA 0.399 4.871 4.470 0.003 0.000 0.287 113 S C 1.184 175.818 174.600 0.057 0.000 1.105 113 S CA -0.257 58.005 58.200 0.104 0.000 0.899 113 S CB 1.129 64.378 63.200 0.082 0.000 1.100 113 S HN 0.480 nan 8.310 nan 0.000 0.482 114 T N -2.643 111.904 114.554 -0.012 0.000 2.881 114 T HA -0.134 4.218 4.350 0.003 0.000 0.270 114 T C 1.270 175.981 174.700 0.018 0.000 1.068 114 T CA 1.343 63.435 62.100 -0.014 0.000 1.131 114 T CB -0.676 68.162 68.868 -0.050 0.000 0.871 114 T HN 0.655 nan 8.240 nan 0.000 0.479 115 c N 0.985 119.603 118.600 0.030 0.000 3.000 115 c HA 0.676 5.248 4.570 0.003 0.000 0.286 115 c C 2.072 176.203 174.090 0.069 0.000 1.343 115 c CA -0.221 56.137 56.329 0.048 0.000 1.742 115 c CB -1.375 41.161 42.510 0.044 0.000 2.200 115 c HN 0.936 nan 8.230 nan 0.000 0.621 116 G N 1.709 110.562 108.800 0.088 0.000 2.168 116 G HA2 -0.233 3.729 3.960 0.003 0.000 0.263 116 G HA3 -0.233 3.729 3.960 0.003 0.000 0.263 116 G C 0.247 175.232 174.900 0.141 0.000 0.977 116 G CA 0.674 45.842 45.100 0.113 0.000 0.659 116 G HN 0.594 nan 8.290 nan 0.000 0.533 117 S N -0.515 115.270 115.700 0.141 0.000 2.572 117 S HA 0.431 4.903 4.470 0.003 0.000 0.279 117 S C 0.071 174.837 174.600 0.277 0.000 1.341 117 S CA -0.380 57.925 58.200 0.174 0.000 1.043 117 S CB 0.875 64.151 63.200 0.128 0.000 0.887 117 S HN 0.544 nan 8.310 nan 0.000 0.516 118 Y N 3.621 124.006 120.300 0.142 0.000 2.336 118 Y HA 0.507 5.058 4.550 0.002 0.000 0.331 118 Y C -0.445 175.579 175.900 0.207 0.000 1.211 118 Y CA -0.685 57.484 58.100 0.116 0.000 1.346 118 Y CB 0.324 38.793 38.460 0.015 0.000 1.271 118 Y HN 0.569 nan 8.280 nan 0.000 0.538 119 F N 3.383 122.726 119.950 -1.012 0.000 2.654 119 F HA 0.468 4.997 4.527 0.003 0.000 0.308 119 F C -1.923 173.239 175.800 -1.064 0.000 1.108 119 F CA -1.380 56.094 58.000 -0.876 0.000 0.957 119 F CB 1.366 40.090 39.000 -0.460 0.000 1.309 119 F HN 0.412 nan 8.300 nan 0.000 0.446 120 N N 3.152 121.336 118.700 -0.862 0.000 2.675 120 N HA 0.398 5.139 4.740 0.003 0.000 0.254 120 N C -2.565 172.661 175.510 -0.473 0.000 1.224 120 N CA -2.151 50.529 53.050 -0.617 0.000 0.777 120 N CB 1.898 40.172 38.487 -0.354 0.000 1.256 120 N HN 0.289 nan 8.380 nan 0.000 0.531 121 P HA -0.061 nan 4.420 nan 0.000 0.216 121 P C 1.341 178.560 177.300 -0.135 0.000 1.153 121 P CA 1.323 64.343 63.100 -0.134 0.000 0.858 121 P CB 0.217 31.942 31.700 0.043 0.000 0.789 122 G N -0.013 108.708 108.800 -0.132 0.000 2.529 122 G HA2 -0.302 3.660 3.960 0.003 0.000 0.219 122 G HA3 -0.302 3.660 3.960 0.003 0.000 0.219 122 G C 1.559 176.412 174.900 -0.080 0.000 1.177 122 G CA 1.661 46.705 45.100 -0.093 0.000 0.773 122 G HN 0.445 nan 8.290 nan 0.000 0.573 123 S N -1.172 114.473 115.700 -0.092 0.000 2.575 123 S HA 0.271 4.743 4.470 0.003 0.000 0.215 123 S C 1.142 175.720 174.600 -0.037 0.000 0.966 123 S CA 0.496 58.665 58.200 -0.051 0.000 0.911 123 S CB 0.249 63.426 63.200 -0.038 0.000 0.780 123 S HN 0.381 nan 8.310 nan 0.000 0.514 124 R N 1.098 121.537 120.500 -0.103 0.000 3.531 124 R HA -0.102 4.239 4.340 0.003 0.000 0.280 124 R C -1.600 174.773 176.300 0.121 0.000 1.130 124 R CA 0.990 57.044 56.100 -0.076 0.000 0.757 124 R CB -2.137 28.098 30.300 -0.109 0.000 1.218 124 R HN 0.476 nan 8.270 nan 0.000 0.454 125 D N 0.124 120.459 120.400 -0.108 0.000 2.329 125 D HA 0.209 4.850 4.640 0.003 0.000 0.232 125 D C -0.379 175.766 176.300 -0.259 0.000 1.088 125 D CA -0.004 53.996 54.000 0.000 0.000 0.835 125 D CB 0.523 41.343 40.800 0.034 0.000 1.078 125 D HN 0.011 nan 8.370 nan 0.000 0.495 126 F N 3.313 123.415 119.950 0.253 0.000 2.449 126 F HA 0.238 4.767 4.527 0.002 0.000 0.344 126 F C -1.382 174.513 175.800 0.159 0.000 1.180 126 F CA -1.749 56.378 58.000 0.213 0.000 1.209 126 F CB 1.618 40.776 39.000 0.263 0.000 1.440 126 F HN 0.165 nan 8.300 nan 0.000 0.526 127 P HA -0.142 nan 4.420 nan 0.000 0.225 127 P C 1.305 178.691 177.300 0.144 0.000 1.148 127 P CA 0.961 64.176 63.100 0.191 0.000 0.779 127 P CB 0.275 32.096 31.700 0.202 0.000 0.780 128 A N -0.619 122.282 122.820 0.135 0.000 2.167 128 A HA 0.048 4.369 4.320 0.003 0.000 0.214 128 A C 2.160 179.738 177.584 -0.009 0.000 1.151 128 A CA 0.750 52.825 52.037 0.064 0.000 0.735 128 A CB -1.045 17.988 19.000 0.055 0.000 0.802 128 A HN 0.060 nan 8.150 nan 0.000 0.467 129 V N 0.581 120.462 119.914 -0.056 0.000 2.283 129 V HA 0.033 4.155 4.120 0.003 0.000 0.239 129 V C -1.472 174.581 176.094 -0.069 0.000 1.035 129 V CA 1.257 63.436 62.300 -0.202 0.000 1.018 129 V CB -1.038 30.410 31.823 -0.626 0.000 0.658 129 V HN 0.471 nan 8.190 nan 0.000 0.459 130 P HA 0.432 nan 4.420 nan 0.000 0.289 130 P C -1.886 175.540 177.300 0.209 0.000 1.293 130 P CA -0.326 62.832 63.100 0.097 0.000 0.897 130 P CB 1.455 33.248 31.700 0.156 0.000 1.166 131 Y N -0.564 119.932 120.300 0.327 0.000 2.536 131 Y HA 0.571 5.123 4.550 0.003 0.000 0.347 131 Y C 0.873 177.019 175.900 0.409 0.000 1.000 131 Y CA -0.623 57.691 58.100 0.357 0.000 1.051 131 Y CB 2.231 40.857 38.460 0.276 0.000 1.259 131 Y HN 0.512 nan 8.280 nan 0.000 0.468 132 S N -1.006 115.029 115.700 0.558 0.000 2.732 132 S HA 0.591 5.062 4.470 0.003 0.000 0.293 132 S C 0.982 175.915 174.600 0.555 0.000 1.159 132 S CA -0.285 58.174 58.200 0.432 0.000 0.847 132 S CB 1.262 64.581 63.200 0.198 0.000 1.169 132 S HN 0.852 nan 8.310 nan 0.000 0.501 133 G N -0.151 108.893 108.800 0.407 0.000 2.485 133 G HA2 -0.160 3.802 3.960 0.003 0.000 0.221 133 G HA3 -0.160 3.802 3.960 0.003 0.000 0.221 133 G C 0.685 175.904 174.900 0.532 0.000 1.115 133 G CA 0.545 45.911 45.100 0.443 0.000 0.751 133 G HN 0.682 nan 8.290 nan 0.000 0.567 134 W N 1.184 122.601 121.300 0.195 0.000 2.825 134 W HA 0.183 4.843 4.660 -0.000 0.000 0.243 134 W C 0.947 177.501 176.519 0.059 0.000 1.293 134 W CA 0.156 57.566 57.345 0.108 0.000 1.403 134 W CB 0.230 29.724 29.460 0.058 0.000 1.134 134 W HN 0.195 nan 8.180 nan 0.000 0.666 135 D N -1.707 118.823 120.400 0.217 0.000 2.363 135 D HA 0.062 4.704 4.640 0.003 0.000 0.214 135 D C -0.043 175.945 176.300 -0.520 0.000 1.093 135 D CA 0.319 54.210 54.000 -0.181 0.000 0.837 135 D CB -0.049 40.593 40.800 -0.263 0.000 0.948 135 D HN -0.041 nan 8.370 nan 0.000 0.507 136 F N 0.406 120.388 119.950 0.053 0.000 2.509 136 F HA 0.311 4.839 4.527 0.002 0.000 0.334 136 F C 1.523 177.343 175.800 0.034 0.000 1.060 136 F CA -0.995 57.020 58.000 0.024 0.000 0.997 136 F CB 0.670 39.706 39.000 0.060 0.000 1.271 136 F HN -0.370 nan 8.300 nan 0.000 0.488 137 N N 0.734 119.566 118.700 0.220 0.000 2.313 137 N HA -0.025 4.717 4.740 0.003 0.000 0.207 137 N C 0.769 176.352 175.510 0.123 0.000 1.141 137 N CA 0.277 53.408 53.050 0.135 0.000 0.830 137 N CB -0.381 38.177 38.487 0.118 0.000 1.008 137 N HN 0.508 nan 8.380 nan 0.000 0.481 138 D N 0.291 120.781 120.400 0.149 0.000 2.133 138 D HA -0.159 4.483 4.640 0.003 0.000 0.192 138 D C 1.772 178.118 176.300 0.076 0.000 1.001 138 D CA 1.379 55.443 54.000 0.106 0.000 0.844 138 D CB -0.314 40.555 40.800 0.116 0.000 0.944 138 D HN 0.355 nan 8.370 nan 0.000 0.447 139 G N -0.017 108.828 108.800 0.075 0.000 2.650 139 G HA2 -0.172 3.789 3.960 0.003 0.000 0.214 139 G HA3 -0.172 3.789 3.960 0.003 0.000 0.214 139 G C 1.638 176.560 174.900 0.037 0.000 1.136 139 G CA 0.195 45.324 45.100 0.048 0.000 0.789 139 G HN 0.217 nan 8.290 nan 0.000 0.536 140 K N -0.699 119.730 120.400 0.048 0.000 2.099 140 K HA 0.067 4.389 4.320 0.003 0.000 0.203 140 K C 1.131 177.763 176.600 0.054 0.000 1.047 140 K CA -0.139 56.179 56.287 0.050 0.000 0.963 140 K CB -0.126 32.416 32.500 0.071 0.000 0.759 140 K HN 0.241 nan 8.250 nan 0.000 0.451 141 c N 2.638 121.271 118.600 0.056 0.000 2.611 141 c HA 0.017 4.588 4.570 0.003 0.000 0.416 141 c C 0.701 174.809 174.090 0.030 0.000 1.366 141 c CA 0.451 56.805 56.329 0.042 0.000 1.761 141 c CB -0.450 42.081 42.510 0.035 0.000 2.619 141 c HN 0.370 nan 8.230 nan 0.000 0.606 142 K N 3.074 123.488 120.400 0.022 0.000 2.564 142 K HA 0.144 4.466 4.320 0.003 0.000 0.205 142 K C 0.418 177.022 176.600 0.007 0.000 1.053 142 K CA -0.047 56.250 56.287 0.016 0.000 1.072 142 K CB 0.487 32.999 32.500 0.019 0.000 0.822 142 K HN 0.876 nan 8.250 nan 0.000 0.497 143 T N -3.269 111.286 114.554 0.001 0.000 2.922 143 T HA 0.294 4.646 4.350 0.003 0.000 0.285 143 T C 1.471 176.169 174.700 -0.003 0.000 1.005 143 T CA -0.518 61.578 62.100 -0.007 0.000 1.061 143 T CB 1.810 70.667 68.868 -0.019 0.000 1.007 143 T HN 0.131 nan 8.240 nan 0.000 0.502 144 G N 1.284 110.081 108.800 -0.004 0.000 2.480 144 G HA2 -0.255 3.706 3.960 0.003 0.000 0.216 144 G HA3 -0.255 3.706 3.960 0.003 0.000 0.216 144 G C 1.786 176.684 174.900 -0.004 0.000 1.200 144 G CA 1.087 46.185 45.100 -0.003 0.000 0.782 144 G HN 1.037 nan 8.290 nan 0.000 0.554 145 S N -0.145 115.550 115.700 -0.008 0.000 2.507 145 S HA 0.273 4.745 4.470 0.003 0.000 0.235 145 S C 2.058 176.651 174.600 -0.012 0.000 0.988 145 S CA 1.130 59.324 58.200 -0.011 0.000 0.944 145 S CB -0.280 62.910 63.200 -0.016 0.000 0.762 145 S HN 1.769 nan 8.310 nan 0.000 0.526 146 G N 0.399 109.194 108.800 -0.009 0.000 2.199 146 G HA2 -0.203 3.758 3.960 0.003 0.000 0.254 146 G HA3 -0.203 3.758 3.960 0.003 0.000 0.254 146 G C -0.372 174.519 174.900 -0.015 0.000 0.982 146 G CA 0.276 45.373 45.100 -0.005 0.000 0.632 146 G HN 0.594 nan 8.290 nan 0.000 0.529 147 D N -0.137 120.247 120.400 -0.027 0.000 2.272 147 D HA 0.603 5.245 4.640 0.003 0.000 0.247 147 D C 0.859 177.124 176.300 -0.058 0.000 0.990 147 D CA -0.638 53.336 54.000 -0.044 0.000 0.931 147 D CB 1.006 41.780 40.800 -0.043 0.000 1.195 147 D HN 0.244 nan 8.370 nan 0.000 0.477 148 I N 1.479 121.997 120.570 -0.088 0.000 2.587 148 I HA -0.000 4.171 4.170 0.003 0.000 0.284 148 I C 1.240 177.299 176.117 -0.097 0.000 1.134 148 I CA 0.634 61.841 61.300 -0.155 0.000 1.410 148 I CB 0.378 38.206 38.000 -0.287 0.000 1.392 148 I HN 0.343 nan 8.210 nan 0.000 0.545 149 E N 3.972 124.117 120.200 -0.092 0.000 2.391 149 E HA 0.113 4.465 4.350 0.003 0.000 0.206 149 E C 0.374 176.968 176.600 -0.010 0.000 0.851 149 E CA 0.026 56.411 56.400 -0.026 0.000 1.059 149 E CB 0.561 30.250 29.700 -0.019 0.000 1.065 149 E HN 0.591 nan 8.360 nan 0.000 0.512 150 N N -0.090 118.563 118.700 -0.078 0.000 2.504 150 N HA 0.098 4.840 4.740 0.003 0.000 0.280 150 N C -0.603 174.832 175.510 -0.125 0.000 1.052 150 N CA -0.130 52.898 53.050 -0.037 0.000 0.887 150 N CB 0.773 39.250 38.487 -0.017 0.000 1.323 150 N HN -0.040 nan 8.380 nan 0.000 0.509 151 Y N 2.445 122.742 120.300 -0.005 0.000 2.571 151 Y HA 0.031 4.583 4.550 0.003 0.000 0.294 151 Y C 1.516 177.405 175.900 -0.019 0.000 1.141 151 Y CA 0.945 59.037 58.100 -0.013 0.000 1.308 151 Y CB 0.098 38.550 38.460 -0.013 0.000 1.002 151 Y HN 0.624 nan 8.280 nan 0.000 0.551 152 N N -0.629 118.119 118.700 0.080 0.000 2.412 152 N HA -0.072 4.670 4.740 0.003 0.000 0.184 152 N C -0.305 175.212 175.510 0.011 0.000 1.101 152 N CA 0.158 53.236 53.050 0.047 0.000 0.881 152 N CB 0.245 38.757 38.487 0.041 0.000 0.969 152 N HN 0.098 nan 8.380 nan 0.000 0.459 153 D N 0.060 120.447 120.400 -0.021 0.000 2.427 153 D HA 0.325 4.966 4.640 0.003 0.000 0.226 153 D C 0.610 176.868 176.300 -0.069 0.000 1.076 153 D CA -0.553 53.429 54.000 -0.031 0.000 0.849 153 D CB 1.159 41.942 40.800 -0.029 0.000 1.052 153 D HN 0.072 nan 8.370 nan 0.000 0.515 154 A N 3.016 125.810 122.820 -0.044 0.000 1.902 154 A HA -0.155 4.166 4.320 0.003 0.000 0.217 154 A C 2.006 179.490 177.584 -0.166 0.000 1.181 154 A CA 1.812 53.789 52.037 -0.101 0.000 0.623 154 A CB -0.669 18.310 19.000 -0.035 0.000 0.818 154 A HN 0.618 nan 8.150 nan 0.000 0.443 155 T N -0.518 114.038 114.554 0.004 0.000 2.746 155 T HA -0.204 4.147 4.350 0.003 0.000 0.267 155 T C 2.068 176.767 174.700 -0.001 0.000 1.039 155 T CA 1.630 63.805 62.100 0.125 0.000 1.142 155 T CB -0.257 68.745 68.868 0.224 0.000 0.866 155 T HN 0.642 nan 8.240 nan 0.000 0.444 156 Q N 0.426 120.199 119.800 -0.045 0.000 2.030 156 Q HA -0.136 4.205 4.340 0.003 0.000 0.204 156 Q C 2.394 178.304 176.000 -0.150 0.000 0.986 156 Q CA 1.583 57.334 55.803 -0.085 0.000 0.843 156 Q CB -0.305 28.369 28.738 -0.108 0.000 0.904 156 Q HN 0.359 nan 8.270 nan 0.000 0.420 157 V N 0.622 120.398 119.914 -0.230 0.000 2.380 157 V HA -0.288 3.834 4.120 0.003 0.000 0.251 157 V C 2.168 178.181 176.094 -0.135 0.000 1.063 157 V CA 2.208 64.362 62.300 -0.244 0.000 1.055 157 V CB -0.444 31.192 31.823 -0.311 0.000 0.657 157 V HN 0.266 nan 8.190 nan 0.000 0.455 158 R N -0.314 120.009 120.500 -0.294 0.000 2.189 158 R HA 0.061 4.403 4.340 0.003 0.000 0.203 158 R C 1.540 177.786 176.300 -0.091 0.000 1.012 158 R CA 0.739 56.630 56.100 -0.348 0.000 1.015 158 R CB -0.162 29.467 30.300 -1.119 0.000 0.938 158 R HN 0.498 nan 8.270 nan 0.000 0.472 159 D N -1.350 119.054 120.400 0.007 0.000 2.379 159 D HA 0.112 4.753 4.640 0.003 0.000 0.208 159 D C -0.050 176.285 176.300 0.057 0.000 1.065 159 D CA 0.197 54.253 54.000 0.094 0.000 0.848 159 D CB 0.317 41.214 40.800 0.161 0.000 0.949 159 D HN 0.058 nan 8.370 nan 0.000 0.509 160 c N 1.107 119.716 118.600 0.014 0.000 2.349 160 c HA 0.466 5.038 4.570 0.003 0.000 0.361 160 c C 0.739 174.819 174.090 -0.018 0.000 1.189 160 c CA -0.959 55.367 56.329 -0.005 0.000 2.155 160 c CB 1.193 43.679 42.510 -0.040 0.000 2.336 160 c HN 0.080 nan 8.230 nan 0.000 0.540 161 R N 1.280 121.764 120.500 -0.026 0.000 2.401 161 R HA 0.321 4.663 4.340 0.003 0.000 0.299 161 R C -0.517 175.716 176.300 -0.111 0.000 1.064 161 R CA -0.439 55.630 56.100 -0.052 0.000 1.000 161 R CB 0.177 30.450 30.300 -0.044 0.000 0.973 161 R HN 0.512 nan 8.270 nan 0.000 0.438 162 L N 3.591 124.705 121.223 -0.182 0.000 2.385 162 L HA 0.058 4.399 4.340 0.003 0.000 0.281 162 L C 0.033 176.773 176.870 -0.217 0.000 1.106 162 L CA 0.742 55.419 54.840 -0.273 0.000 0.856 162 L CB 0.539 42.276 42.059 -0.536 0.000 1.186 162 L HN 0.824 nan 8.230 nan 0.000 0.453 163 T N 3.978 118.443 114.554 -0.149 0.000 4.040 163 T HA -0.189 4.163 4.350 0.003 0.000 0.341 163 T C 1.023 175.635 174.700 -0.147 0.000 0.758 163 T CA 1.409 63.420 62.100 -0.148 0.000 1.893 163 T CB -1.964 66.789 68.868 -0.192 0.000 1.886 163 T HN 1.846 nan 8.240 nan 0.000 0.833 164 G N -0.992 107.738 108.800 -0.116 0.000 2.148 164 G HA2 -0.237 3.724 3.960 0.003 0.000 0.254 164 G HA3 -0.237 3.724 3.960 0.003 0.000 0.254 164 G C -0.084 174.763 174.900 -0.089 0.000 0.981 164 G CA 0.002 45.049 45.100 -0.089 0.000 0.670 164 G HN 0.625 nan 8.290 nan 0.000 0.528 165 L N 0.919 122.061 121.223 -0.135 0.000 2.331 165 L HA 0.394 4.735 4.340 0.003 0.000 0.278 165 L C 1.408 178.268 176.870 -0.017 0.000 1.106 165 L CA -0.577 54.188 54.840 -0.125 0.000 0.824 165 L CB 0.925 42.769 42.059 -0.359 0.000 1.142 165 L HN 0.164 nan 8.230 nan 0.000 0.443 166 L N 3.578 124.822 121.223 0.034 0.000 2.745 166 L HA -0.087 4.255 4.340 0.003 0.000 0.273 166 L C 0.290 177.319 176.870 0.267 0.000 1.156 166 L CA 0.094 54.978 54.840 0.073 0.000 0.982 166 L CB -0.338 41.663 42.059 -0.096 0.000 1.295 166 L HN 0.568 nan 8.230 nan 0.000 0.483 167 D N 3.885 124.433 120.400 0.246 0.000 2.339 167 D HA 0.259 4.901 4.640 0.003 0.000 0.256 167 D C -0.067 176.373 176.300 0.233 0.000 1.214 167 D CA -0.187 53.944 54.000 0.219 0.000 0.877 167 D CB 0.724 41.604 40.800 0.132 0.000 1.111 167 D HN 0.271 nan 8.370 nan 0.000 0.478 168 L N 2.536 123.798 121.223 0.065 0.000 2.439 168 L HA 0.311 4.653 4.340 0.003 0.000 0.269 168 L C 0.627 177.426 176.870 -0.118 0.000 1.179 168 L CA -0.747 53.965 54.840 -0.215 0.000 0.828 168 L CB 0.923 42.797 42.059 -0.309 0.000 1.106 168 L HN 0.485 nan 8.230 nan 0.000 0.467 169 A N 4.746 127.454 122.820 -0.187 0.000 2.922 169 A HA 0.303 4.624 4.320 0.003 0.000 0.298 169 A C 0.992 178.543 177.584 -0.056 0.000 1.588 169 A CA -0.363 51.633 52.037 -0.069 0.000 1.288 169 A CB -0.507 18.452 19.000 -0.067 0.000 1.130 169 A HN 0.814 nan 8.150 nan 0.000 0.557 170 L N 0.848 122.069 121.223 -0.003 0.000 2.633 170 L HA -0.087 4.254 4.340 0.003 0.000 0.235 170 L C 2.211 179.096 176.870 0.024 0.000 1.163 170 L CA 0.742 55.590 54.840 0.014 0.000 0.859 170 L CB -0.274 41.817 42.059 0.053 0.000 0.973 170 L HN 0.792 nan 8.230 nan 0.000 0.451 171 E N 0.760 120.970 120.200 0.017 0.000 2.385 171 E HA -0.063 4.289 4.350 0.003 0.000 0.194 171 E C 0.377 176.968 176.600 -0.014 0.000 1.013 171 E CA 0.212 56.605 56.400 -0.011 0.000 0.866 171 E CB -0.096 29.578 29.700 -0.043 0.000 0.832 171 E HN 0.331 nan 8.360 nan 0.000 0.500 172 K N 1.691 122.088 120.400 -0.005 0.000 2.379 172 K HA 0.021 4.343 4.320 0.003 0.000 0.284 172 K C 0.180 176.808 176.600 0.045 0.000 1.044 172 K CA 0.219 56.518 56.287 0.020 0.000 0.974 172 K CB 0.911 33.438 32.500 0.044 0.000 0.962 172 K HN -0.066 nan 8.250 nan 0.000 0.474 173 D N 2.054 122.487 120.400 0.055 0.000 2.178 173 D HA -0.226 4.415 4.640 0.003 0.000 0.201 173 D C 1.447 177.806 176.300 0.098 0.000 0.980 173 D CA 1.277 55.311 54.000 0.057 0.000 0.842 173 D CB 0.080 40.910 40.800 0.050 0.000 0.948 173 D HN 0.625 nan 8.370 nan 0.000 0.472 174 Y N 0.176 120.503 120.300 0.044 0.000 2.181 174 Y HA -0.161 4.391 4.550 0.004 0.000 0.288 174 Y C 2.015 177.983 175.900 0.112 0.000 1.146 174 Y CA 1.303 59.451 58.100 0.081 0.000 1.164 174 Y CB -0.448 38.079 38.460 0.111 0.000 0.982 174 Y HN -0.093 nan 8.280 nan 0.000 0.515 175 V N 0.898 120.870 119.914 0.096 0.000 2.261 175 V HA -0.319 3.803 4.120 0.003 0.000 0.246 175 V C 2.379 178.457 176.094 -0.026 0.000 1.047 175 V CA 2.351 64.673 62.300 0.036 0.000 1.015 175 V CB -0.661 31.142 31.823 -0.033 0.000 0.642 175 V HN 0.333 nan 8.190 nan 0.000 0.446 176 R N 0.266 120.749 120.500 -0.029 0.000 2.103 176 R HA -0.179 4.163 4.340 0.003 0.000 0.242 176 R C 2.523 178.772 176.300 -0.084 0.000 1.142 176 R CA 1.901 57.972 56.100 -0.048 0.000 0.960 176 R CB -0.660 29.622 30.300 -0.031 0.000 0.858 176 R HN 0.465 nan 8.270 nan 0.000 0.439 177 S N 0.581 116.223 115.700 -0.096 0.000 2.368 177 S HA -0.086 4.385 4.470 0.003 0.000 0.225 177 S C 1.685 176.180 174.600 -0.174 0.000 1.030 177 S CA 1.038 59.165 58.200 -0.121 0.000 0.999 177 S CB -0.019 63.122 63.200 -0.098 0.000 0.844 177 S HN 0.260 nan 8.310 nan 0.000 0.459 178 K N 0.969 121.224 120.400 -0.241 0.000 2.057 178 K HA 0.023 4.345 4.320 0.003 0.000 0.207 178 K C 2.036 178.509 176.600 -0.212 0.000 1.049 178 K CA 0.993 57.144 56.287 -0.227 0.000 0.931 178 K CB -0.511 31.837 32.500 -0.253 0.000 0.714 178 K HN 0.379 nan 8.250 nan 0.000 0.440 179 I N 1.225 121.681 120.570 -0.190 0.000 2.202 179 I HA -0.248 3.923 4.170 0.003 0.000 0.242 179 I C 2.535 178.500 176.117 -0.254 0.000 1.091 179 I CA 1.197 62.324 61.300 -0.289 0.000 1.368 179 I CB -0.413 37.485 38.000 -0.170 0.000 1.058 179 I HN 0.069 nan 8.210 nan 0.000 0.410 180 A N 0.129 122.827 122.820 -0.204 0.000 1.972 180 A HA -0.275 4.047 4.320 0.003 0.000 0.219 180 A C 2.293 179.749 177.584 -0.213 0.000 1.169 180 A CA 1.981 53.889 52.037 -0.215 0.000 0.635 180 A CB -0.676 18.227 19.000 -0.162 0.000 0.810 180 A HN 0.543 nan 8.150 nan 0.000 0.446 181 E N -1.389 118.710 120.200 -0.168 0.000 2.051 181 E HA -0.254 4.097 4.350 0.003 0.000 0.192 181 E C 1.860 178.412 176.600 -0.080 0.000 0.991 181 E CA 1.584 57.911 56.400 -0.122 0.000 0.799 181 E CB -0.390 29.255 29.700 -0.092 0.000 0.748 181 E HN 0.703 nan 8.360 nan 0.000 0.449 182 Y N 1.073 121.217 120.300 -0.260 0.000 2.114 182 Y HA -0.208 4.343 4.550 0.003 0.000 0.284 182 Y C 2.089 177.885 175.900 -0.174 0.000 1.143 182 Y CA 2.146 60.104 58.100 -0.237 0.000 1.135 182 Y CB -0.482 37.622 38.460 -0.593 0.000 0.980 182 Y HN 0.039 nan 8.280 nan 0.000 0.499 183 M N 0.316 119.609 119.600 -0.512 0.000 2.108 183 M HA -0.256 4.226 4.480 0.003 0.000 0.261 183 M C 1.770 177.910 176.300 -0.266 0.000 1.066 183 M CA 1.843 56.808 55.300 -0.559 0.000 1.107 183 M CB -0.505 31.656 32.600 -0.731 0.000 1.356 183 M HN 0.265 nan 8.290 nan 0.000 0.406 184 N N -0.458 118.080 118.700 -0.269 0.000 2.244 184 N HA -0.161 4.581 4.740 0.003 0.000 0.183 184 N C 1.565 177.012 175.510 -0.105 0.000 1.016 184 N CA 1.089 53.947 53.050 -0.319 0.000 0.866 184 N CB -0.589 37.524 38.487 -0.624 0.000 0.980 184 N HN 0.578 nan 8.380 nan 0.000 0.430 185 H N 0.494 119.470 119.070 -0.156 0.000 2.353 185 H HA 0.014 4.571 4.556 0.003 0.000 0.300 185 H C 1.951 177.258 175.328 -0.035 0.000 1.090 185 H CA 0.889 56.901 56.048 -0.060 0.000 1.327 185 H CB 0.164 29.907 29.762 -0.031 0.000 1.383 185 H HN 0.092 nan 8.280 nan 0.000 0.508 186 L N 0.277 121.434 121.223 -0.111 0.000 2.027 186 L HA -0.168 4.174 4.340 0.003 0.000 0.206 186 L C 2.653 179.520 176.870 -0.005 0.000 1.074 186 L CA 0.876 55.646 54.840 -0.118 0.000 0.745 186 L CB -0.294 41.667 42.059 -0.164 0.000 0.898 186 L HN 0.315 nan 8.230 nan 0.000 0.433 187 I N 0.165 120.759 120.570 0.040 0.000 2.163 187 I HA -0.330 3.841 4.170 0.003 0.000 0.243 187 I C 2.091 178.271 176.117 0.105 0.000 1.085 187 I CA 1.386 62.714 61.300 0.046 0.000 1.347 187 I CB -0.438 37.601 38.000 0.065 0.000 1.044 187 I HN 0.289 nan 8.210 nan 0.000 0.408 188 D N 0.804 121.291 120.400 0.146 0.000 2.178 188 D HA -0.129 4.512 4.640 0.003 0.000 0.201 188 D C 2.214 178.636 176.300 0.203 0.000 0.980 188 D CA 1.254 55.374 54.000 0.200 0.000 0.842 188 D CB -0.254 40.681 40.800 0.226 0.000 0.948 188 D HN 0.369 nan 8.370 nan 0.000 0.472 189 I N -0.223 120.444 120.570 0.160 0.000 2.361 189 I HA -0.124 4.048 4.170 0.003 0.000 0.251 189 I C 1.685 177.921 176.117 0.200 0.000 1.133 189 I CA 1.445 62.840 61.300 0.158 0.000 1.413 189 I CB 0.032 38.090 38.000 0.097 0.000 1.073 189 I HN 0.194 nan 8.210 nan 0.000 0.424 190 G N 0.304 109.198 108.800 0.156 0.000 2.321 190 G HA2 -0.123 3.839 3.960 0.003 0.000 0.174 190 G HA3 -0.123 3.839 3.960 0.003 0.000 0.174 190 G C 0.256 175.133 174.900 -0.038 0.000 1.008 190 G CA -0.073 45.120 45.100 0.155 0.000 0.739 190 G HN 0.218 nan 8.290 nan 0.000 0.502 191 V N -0.550 119.281 119.914 -0.138 0.000 2.963 191 V HA 0.728 4.850 4.120 0.003 0.000 0.306 191 V C 1.251 177.110 176.094 -0.392 0.000 1.077 191 V CA 0.992 63.099 62.300 -0.322 0.000 1.124 191 V CB 1.520 33.111 31.823 -0.387 0.000 0.987 191 V HN 1.296 nan 8.190 nan 0.000 0.487 192 A N 2.817 125.333 122.820 -0.506 0.000 2.220 192 A HA 0.766 5.088 4.320 0.003 0.000 0.211 192 A C 1.169 178.580 177.584 -0.287 0.000 1.176 192 A CA 0.669 52.413 52.037 -0.488 0.000 0.834 192 A CB -0.489 18.299 19.000 -0.354 0.000 0.868 192 A HN 2.148 nan 8.150 nan 0.000 0.488 193 G N -1.945 106.608 108.800 -0.412 0.000 2.321 193 G HA2 0.467 4.429 3.960 0.003 0.000 0.296 193 G HA3 0.467 4.429 3.960 0.003 0.000 0.296 193 G C -1.588 172.925 174.900 -0.644 0.000 1.287 193 G CA -0.723 44.253 45.100 -0.206 0.000 0.846 193 G HN 0.233 nan 8.290 nan 0.000 0.508 194 F N -0.462 119.497 119.950 0.015 0.000 2.613 194 F HA 0.692 5.220 4.527 0.003 0.000 0.310 194 F C 0.214 175.648 175.800 -0.610 0.000 1.085 194 F CA -0.893 56.995 58.000 -0.186 0.000 0.945 194 F CB 2.445 41.331 39.000 -0.190 0.000 1.298 194 F HN 0.490 nan 8.300 nan 0.000 0.455 195 R N 3.098 123.315 120.500 -0.473 0.000 2.229 195 R HA 0.529 4.871 4.340 0.003 0.000 0.328 195 R C -1.559 174.568 176.300 -0.287 0.000 1.009 195 R CA -0.368 55.204 56.100 -0.880 0.000 0.864 195 R CB 0.504 30.423 30.300 -0.635 0.000 1.085 195 R HN 0.806 nan 8.270 nan 0.000 0.453 196 L N 4.795 125.873 121.223 -0.243 0.000 2.282 196 L HA 0.164 4.505 4.340 0.003 0.000 0.287 196 L C 0.099 176.957 176.870 -0.020 0.000 1.075 196 L CA -0.601 54.187 54.840 -0.088 0.000 0.839 196 L CB 0.868 42.881 42.059 -0.077 0.000 1.219 196 L HN 0.664 nan 8.230 nan 0.000 0.434 197 D N 3.677 124.107 120.400 0.050 0.000 2.488 197 D HA 0.201 4.843 4.640 0.003 0.000 0.238 197 D C 0.902 177.275 176.300 0.121 0.000 1.138 197 D CA 0.637 54.712 54.000 0.126 0.000 0.873 197 D CB 0.880 41.823 40.800 0.238 0.000 1.183 197 D HN 0.731 nan 8.370 nan 0.000 0.458 198 A N 2.970 125.877 122.820 0.145 0.000 2.560 198 A HA -0.241 4.081 4.320 0.003 0.000 0.299 198 A C 1.805 179.464 177.584 0.126 0.000 1.484 198 A CA 1.153 53.313 52.037 0.204 0.000 0.749 198 A CB -1.960 17.222 19.000 0.304 0.000 1.072 198 A HN 0.465 nan 8.150 nan 0.000 0.426 199 S N -0.535 115.161 115.700 -0.007 0.000 2.419 199 S HA -0.154 4.318 4.470 0.003 0.000 0.233 199 S C 1.854 176.348 174.600 -0.176 0.000 1.016 199 S CA 1.430 59.568 58.200 -0.102 0.000 0.974 199 S CB -0.129 62.921 63.200 -0.250 0.000 0.786 199 S HN 0.846 nan 8.310 nan 0.000 0.492 200 K N 0.674 120.911 120.400 -0.272 0.000 2.211 200 K HA -0.145 4.177 4.320 0.003 0.000 0.204 200 K C 1.180 177.556 176.600 -0.373 0.000 1.047 200 K CA 1.169 57.261 56.287 -0.325 0.000 0.935 200 K CB -0.134 32.126 32.500 -0.400 0.000 0.728 200 K HN 0.480 nan 8.250 nan 0.000 0.452 201 H N -0.577 118.476 119.070 -0.029 0.000 2.539 201 H HA 0.153 4.710 4.556 0.003 0.000 0.267 201 H C 0.163 175.431 175.328 -0.101 0.000 0.982 201 H CA 0.409 56.420 56.048 -0.062 0.000 1.146 201 H CB 0.127 29.893 29.762 0.007 0.000 1.382 201 H HN 0.179 nan 8.280 nan 0.000 0.577 202 M N -0.364 119.231 119.600 -0.009 0.000 2.535 202 M HA 0.191 4.672 4.480 0.003 0.000 0.314 202 M C -0.951 175.339 176.300 -0.017 0.000 1.153 202 M CA -0.822 54.483 55.300 0.008 0.000 0.924 202 M CB 2.338 35.005 32.600 0.112 0.000 1.710 202 M HN -0.016 nan 8.290 nan 0.000 0.451 203 W N 2.092 123.434 121.300 0.071 0.000 2.216 203 W HA 0.219 4.880 4.660 0.002 0.000 0.326 203 W C -1.731 174.759 176.519 -0.050 0.000 1.319 203 W CA -0.959 56.384 57.345 -0.004 0.000 1.213 203 W CB -0.128 29.317 29.460 -0.025 0.000 1.171 203 W HN 0.492 nan 8.180 nan 0.000 0.557 204 P HA -0.224 nan 4.420 nan 0.000 0.216 204 P C 1.735 179.047 177.300 0.020 0.000 1.153 204 P CA 2.563 65.578 63.100 -0.141 0.000 0.858 204 P CB 0.045 31.525 31.700 -0.366 0.000 0.789 205 G N -0.412 108.422 108.800 0.057 0.000 2.422 205 G HA2 -0.249 3.713 3.960 0.003 0.000 0.218 205 G HA3 -0.249 3.713 3.960 0.003 0.000 0.218 205 G C 1.238 176.164 174.900 0.044 0.000 1.146 205 G CA 0.925 46.042 45.100 0.029 0.000 0.769 205 G HN 0.191 nan 8.290 nan 0.000 0.547 206 D N 0.583 121.046 120.400 0.105 0.000 2.117 206 D HA -0.048 4.593 4.640 0.003 0.000 0.198 206 D C 2.563 178.896 176.300 0.056 0.000 0.982 206 D CA 0.412 54.464 54.000 0.087 0.000 0.828 206 D CB -0.141 40.750 40.800 0.151 0.000 0.967 206 D HN 0.375 nan 8.370 nan 0.000 0.464 207 I N 0.979 121.596 120.570 0.077 0.000 2.179 207 I HA -0.240 3.931 4.170 0.003 0.000 0.242 207 I C 2.511 178.636 176.117 0.015 0.000 1.088 207 I CA 0.988 62.318 61.300 0.050 0.000 1.357 207 I CB -0.214 37.847 38.000 0.101 0.000 1.051 207 I HN -0.076 nan 8.210 nan 0.000 0.409 208 K N 1.577 121.991 120.400 0.023 0.000 2.044 208 K HA -0.257 4.064 4.320 0.003 0.000 0.210 208 K C 2.175 178.770 176.600 -0.009 0.000 1.049 208 K CA 2.020 58.311 56.287 0.006 0.000 0.927 208 K CB -0.293 32.212 32.500 0.009 0.000 0.713 208 K HN 0.327 nan 8.250 nan 0.000 0.443 209 A N 1.356 124.172 122.820 -0.007 0.000 1.917 209 A HA -0.181 4.141 4.320 0.003 0.000 0.219 209 A C 2.281 179.846 177.584 -0.031 0.000 1.182 209 A CA 1.825 53.852 52.037 -0.016 0.000 0.633 209 A CB -0.561 18.432 19.000 -0.011 0.000 0.819 209 A HN 0.387 nan 8.150 nan 0.000 0.448 210 I N -0.498 120.047 120.570 -0.043 0.000 2.252 210 I HA -0.221 3.950 4.170 0.003 0.000 0.245 210 I C 2.315 178.374 176.117 -0.096 0.000 1.102 210 I CA 0.960 62.212 61.300 -0.078 0.000 1.385 210 I CB -0.299 37.641 38.000 -0.099 0.000 1.064 210 I HN 0.279 nan 8.210 nan 0.000 0.414 211 L N 0.244 121.418 121.223 -0.081 0.000 2.083 211 L HA -0.233 4.108 4.340 0.003 0.000 0.209 211 L C 1.979 178.817 176.870 -0.053 0.000 1.083 211 L CA 1.128 55.920 54.840 -0.080 0.000 0.752 211 L CB -0.735 41.288 42.059 -0.060 0.000 0.899 211 L HN 0.276 nan 8.230 nan 0.000 0.433 212 D N 0.380 120.758 120.400 -0.037 0.000 2.218 212 D HA -0.144 4.497 4.640 0.003 0.000 0.204 212 D C 1.902 178.191 176.300 -0.018 0.000 0.976 212 D CA 1.113 55.101 54.000 -0.020 0.000 0.853 212 D CB 0.014 40.806 40.800 -0.014 0.000 0.939 212 D HN 0.326 nan 8.370 nan 0.000 0.481 213 K N -0.297 120.082 120.400 -0.036 0.000 2.444 213 K HA 0.044 4.366 4.320 0.003 0.000 0.193 213 K C 0.100 176.677 176.600 -0.039 0.000 1.024 213 K CA -0.234 56.033 56.287 -0.033 0.000 1.077 213 K CB 0.556 33.022 32.500 -0.057 0.000 0.833 213 K HN -0.008 nan 8.250 nan 0.000 0.517 214 L N 1.079 122.274 121.223 -0.047 0.000 2.375 214 L HA 0.167 4.509 4.340 0.003 0.000 0.271 214 L C 0.416 177.326 176.870 0.067 0.000 1.107 214 L CA -0.229 54.581 54.840 -0.051 0.000 0.806 214 L CB 0.613 42.627 42.059 -0.075 0.000 1.146 214 L HN 0.124 nan 8.230 nan 0.000 0.447 215 H N 0.865 119.926 119.070 -0.014 0.000 2.603 215 H HA 0.181 4.738 4.556 0.003 0.000 0.370 215 H C -0.105 175.220 175.328 -0.006 0.000 1.225 215 H CA -0.599 55.447 56.048 -0.003 0.000 1.410 215 H CB 0.671 30.438 29.762 0.008 0.000 1.495 215 H HN 0.591 nan 8.280 nan 0.000 0.602 216 N N 0.230 119.010 118.700 0.133 0.000 2.424 216 N HA 0.109 4.851 4.740 0.003 0.000 0.257 216 N C -0.332 175.205 175.510 0.046 0.000 1.250 216 N CA -0.611 52.471 53.050 0.053 0.000 0.946 216 N CB 0.758 39.266 38.487 0.034 0.000 1.175 216 N HN 0.211 nan 8.380 nan 0.000 0.477 217 L N 1.109 122.306 121.223 -0.044 0.000 2.482 217 L HA 0.017 4.358 4.340 0.003 0.000 0.273 217 L C 1.054 177.991 176.870 0.111 0.000 1.228 217 L CA -0.222 54.541 54.840 -0.129 0.000 0.827 217 L CB 0.082 41.764 42.059 -0.627 0.000 1.099 217 L HN 0.621 nan 8.230 nan 0.000 0.494 218 N N 1.149 120.007 118.700 0.263 0.000 2.365 218 N HA -0.107 4.635 4.740 0.003 0.000 0.265 218 N C 0.951 176.674 175.510 0.356 0.000 1.288 218 N CA 0.347 53.606 53.050 0.348 0.000 0.869 218 N CB 0.861 39.642 38.487 0.489 0.000 1.071 218 N HN 0.681 nan 8.380 nan 0.000 0.480 219 S N 2.790 118.579 115.700 0.149 0.000 2.603 219 S HA -0.002 4.469 4.470 0.003 0.000 0.229 219 S C 1.134 175.722 174.600 -0.020 0.000 0.972 219 S CA 0.155 58.407 58.200 0.087 0.000 0.935 219 S CB 0.033 63.254 63.200 0.036 0.000 0.769 219 S HN 0.566 nan 8.310 nan 0.000 0.536 220 N N 0.298 118.907 118.700 -0.153 0.000 2.354 220 N HA 0.035 4.776 4.740 0.003 0.000 0.179 220 N C 0.633 175.842 175.510 -0.502 0.000 1.021 220 N CA 0.974 53.760 53.050 -0.440 0.000 0.887 220 N CB -0.051 37.931 38.487 -0.842 0.000 0.974 220 N HN 0.620 nan 8.380 nan 0.000 0.437 221 W N -0.464 120.763 121.300 -0.123 0.000 2.873 221 W HA 0.300 4.962 4.660 0.003 0.000 0.282 221 W C -0.133 176.040 176.519 -0.577 0.000 1.118 221 W CA -0.213 56.888 57.345 -0.407 0.000 1.480 221 W CB 0.110 29.161 29.460 -0.681 0.000 0.954 221 W HN -0.181 nan 8.180 nan 0.000 0.591 222 F N 0.802 120.861 119.950 0.182 0.000 2.556 222 F HA 0.484 5.013 4.527 0.003 0.000 0.327 222 F C -1.990 173.842 175.800 0.054 0.000 1.059 222 F CA -2.758 55.304 58.000 0.103 0.000 0.953 222 F CB 0.053 39.110 39.000 0.094 0.000 1.227 222 F HN -0.455 nan 8.300 nan 0.000 0.478 223 P HA 0.206 nan 4.420 nan 0.000 0.271 223 P C -0.845 176.525 177.300 0.116 0.000 1.218 223 P CA -0.351 62.824 63.100 0.125 0.000 0.780 223 P CB 0.483 32.243 31.700 0.100 0.000 0.901 224 A N 2.572 125.436 122.820 0.073 0.000 2.520 224 A HA 0.410 4.732 4.320 0.003 0.000 0.235 224 A C 1.516 179.130 177.584 0.050 0.000 1.065 224 A CA 0.709 52.779 52.037 0.055 0.000 0.764 224 A CB -1.307 17.712 19.000 0.032 0.000 1.002 224 A HN 0.910 nan 8.150 nan 0.000 0.502 225 G N 1.111 109.935 108.800 0.040 0.000 2.159 225 G HA2 -0.206 3.756 3.960 0.003 0.000 0.256 225 G HA3 -0.206 3.756 3.960 0.003 0.000 0.256 225 G C 0.447 175.365 174.900 0.030 0.000 0.977 225 G CA 0.415 45.533 45.100 0.031 0.000 0.652 225 G HN 1.184 nan 8.290 nan 0.000 0.531 226 S N 1.232 116.955 115.700 0.038 0.000 2.531 226 S HA 0.465 4.937 4.470 0.003 0.000 0.279 226 S C 0.495 175.075 174.600 -0.033 0.000 1.305 226 S CA -0.031 58.177 58.200 0.013 0.000 1.058 226 S CB 1.115 64.338 63.200 0.038 0.000 0.899 226 S HN 0.337 nan 8.310 nan 0.000 0.493 227 K N 3.721 124.101 120.400 -0.033 0.000 2.156 227 K HA 0.427 4.749 4.320 0.003 0.000 0.254 227 K C -2.583 173.990 176.600 -0.044 0.000 0.950 227 K CA -2.454 53.815 56.287 -0.031 0.000 0.849 227 K CB 1.177 33.665 32.500 -0.021 0.000 1.100 227 K HN 0.331 nan 8.250 nan 0.000 0.434 228 P HA -0.008 nan 4.420 nan 0.000 0.268 228 P C -0.327 177.044 177.300 0.118 0.000 1.205 228 P CA -0.271 62.840 63.100 0.019 0.000 0.771 228 P CB 0.268 32.048 31.700 0.133 0.000 0.858 229 F N 4.554 124.505 119.950 0.001 0.000 2.495 229 F HA 0.267 4.796 4.527 0.003 0.000 0.365 229 F C -0.331 175.534 175.800 0.108 0.000 1.090 229 F CA -0.717 57.300 58.000 0.028 0.000 1.235 229 F CB -0.014 39.018 39.000 0.053 0.000 1.119 229 F HN 0.103 nan 8.300 nan 0.000 0.562 230 I N 8.323 128.734 120.570 -0.265 0.000 2.436 230 I HA 0.232 4.403 4.170 0.003 0.000 0.289 230 I C -1.214 174.638 176.117 -0.441 0.000 1.010 230 I CA -0.806 60.314 61.300 -0.301 0.000 1.098 230 I CB 1.245 39.175 38.000 -0.118 0.000 1.266 230 I HN 0.562 nan 8.210 nan 0.000 0.434 231 Y N 2.979 122.956 120.300 -0.538 0.000 2.373 231 Y HA 0.700 5.252 4.550 0.003 0.000 0.336 231 Y C -0.769 175.042 175.900 -0.149 0.000 0.979 231 Y CA -1.356 56.515 58.100 -0.382 0.000 1.080 231 Y CB 0.875 39.073 38.460 -0.436 0.000 1.190 231 Y HN 0.497 nan 8.280 nan 0.000 0.446 232 Q N 2.438 122.251 119.800 0.023 0.000 2.307 232 Q HA 0.238 4.580 4.340 0.003 0.000 0.262 232 Q C -0.641 175.376 176.000 0.028 0.000 0.961 232 Q CA -0.830 54.961 55.803 -0.020 0.000 0.882 232 Q CB 2.358 31.086 28.738 -0.017 0.000 1.264 232 Q HN 0.707 nan 8.270 nan 0.000 0.446 233 E N 3.278 123.494 120.200 0.027 0.000 1.858 233 E HA 0.137 4.489 4.350 0.003 0.000 0.267 233 E C -1.294 175.338 176.600 0.054 0.000 1.215 233 E CA -0.131 56.353 56.400 0.140 0.000 0.952 233 E CB 0.309 30.096 29.700 0.146 0.000 1.058 233 E HN 0.323 nan 8.360 nan 0.000 0.407 234 V N 6.858 126.819 119.914 0.078 0.000 2.443 234 V HA 0.309 4.431 4.120 0.003 0.000 0.293 234 V C 0.154 176.300 176.094 0.088 0.000 1.021 234 V CA -0.705 61.551 62.300 -0.072 0.000 0.848 234 V CB 1.459 33.130 31.823 -0.252 0.000 0.998 234 V HN 0.532 nan 8.190 nan 0.000 0.424 235 I N 4.229 124.738 120.570 -0.101 0.000 2.294 235 I HA 0.297 4.468 4.170 0.003 0.000 0.295 235 I C -0.263 175.805 176.117 -0.082 0.000 1.098 235 I CA 0.337 61.489 61.300 -0.247 0.000 1.277 235 I CB 0.547 38.218 38.000 -0.547 0.000 1.434 235 I HN 0.587 nan 8.210 nan 0.000 0.498 236 D N 7.888 128.314 120.400 0.044 0.000 2.408 236 D HA 0.416 5.057 4.640 0.003 0.000 0.261 236 D C -0.436 175.906 176.300 0.071 0.000 1.190 236 D CA -0.283 53.745 54.000 0.047 0.000 0.910 236 D CB 0.653 41.495 40.800 0.069 0.000 1.097 236 D HN 0.257 nan 8.370 nan 0.000 0.522 237 L N 1.104 122.348 121.223 0.035 0.000 2.657 237 L HA 0.687 5.028 4.340 0.003 0.000 0.240 237 L C 1.825 178.726 176.870 0.051 0.000 1.151 237 L CA -0.907 53.968 54.840 0.058 0.000 0.831 237 L CB 0.291 42.375 42.059 0.042 0.000 1.539 237 L HN 0.314 nan 8.230 nan 0.000 0.511 238 G N -1.443 107.388 108.800 0.052 0.000 2.529 238 G HA2 0.343 4.305 3.960 0.003 0.000 0.277 238 G HA3 0.343 4.305 3.960 0.003 0.000 0.277 238 G C 0.852 175.767 174.900 0.025 0.000 1.383 238 G CA -0.002 45.122 45.100 0.039 0.000 1.050 238 G HN 1.044 nan 8.290 nan 0.000 0.526 239 G N -1.689 107.124 108.800 0.021 0.000 2.216 239 G HA2 -0.279 3.683 3.960 0.003 0.000 0.269 239 G HA3 -0.279 3.683 3.960 0.003 0.000 0.269 239 G C 0.394 175.306 174.900 0.020 0.000 0.981 239 G CA 1.279 46.390 45.100 0.018 0.000 0.658 239 G HN 0.742 nan 8.290 nan 0.000 0.539 240 E N 0.003 120.217 120.200 0.023 0.000 2.250 240 E HA 0.386 4.738 4.350 0.003 0.000 0.265 240 E C -0.987 175.629 176.600 0.027 0.000 1.033 240 E CA -1.551 54.868 56.400 0.031 0.000 0.888 240 E CB 1.200 30.923 29.700 0.037 0.000 1.151 240 E HN 0.074 nan 8.360 nan 0.000 0.412 241 P HA -0.078 nan 4.420 nan 0.000 0.218 241 P C 0.132 177.442 177.300 0.017 0.000 1.149 241 P CA 1.172 64.284 63.100 0.020 0.000 0.817 241 P CB 0.197 31.907 31.700 0.017 0.000 0.785 242 I N 0.199 120.780 120.570 0.019 0.000 2.371 242 I HA 0.128 4.300 4.170 0.003 0.000 0.290 242 I C 0.288 176.435 176.117 0.049 0.000 1.028 242 I CA -0.566 60.755 61.300 0.034 0.000 1.345 242 I CB 0.722 38.739 38.000 0.028 0.000 1.407 242 I HN -0.255 nan 8.210 nan 0.000 0.501 243 K N 3.457 123.890 120.400 0.055 0.000 2.203 243 K HA 0.318 4.640 4.320 0.003 0.000 0.251 243 K C 0.839 177.485 176.600 0.076 0.000 0.944 243 K CA -0.672 55.636 56.287 0.035 0.000 0.829 243 K CB 1.615 34.107 32.500 -0.015 0.000 1.125 243 K HN 0.548 nan 8.250 nan 0.000 0.430 244 S N 0.101 115.835 115.700 0.056 0.000 2.419 244 S HA -0.206 4.266 4.470 0.003 0.000 0.233 244 S C 1.695 176.197 174.600 -0.163 0.000 1.016 244 S CA 1.453 59.706 58.200 0.089 0.000 0.974 244 S CB -0.603 62.685 63.200 0.147 0.000 0.786 244 S HN 0.626 nan 8.310 nan 0.000 0.492 245 S N 1.937 117.338 115.700 -0.499 0.000 2.442 245 S HA -0.133 4.338 4.470 0.003 0.000 0.236 245 S C 1.227 175.381 174.600 -0.744 0.000 1.007 245 S CA 1.116 58.516 58.200 -1.333 0.000 0.965 245 S CB -0.700 62.046 63.200 -0.757 0.000 0.773 245 S HN 0.488 nan 8.310 nan 0.000 0.504 246 D N 0.527 120.747 120.400 -0.299 0.000 2.350 246 D HA -0.026 4.616 4.640 0.003 0.000 0.216 246 D C 0.590 176.691 176.300 -0.333 0.000 0.968 246 D CA 0.894 54.733 54.000 -0.269 0.000 0.894 246 D CB -0.263 40.378 40.800 -0.265 0.000 0.909 246 D HN 0.632 nan 8.370 nan 0.000 0.520 247 Y N -1.044 119.198 120.300 -0.097 0.000 2.458 247 Y HA 0.107 4.659 4.550 0.003 0.000 0.256 247 Y C 1.398 177.437 175.900 0.232 0.000 1.159 247 Y CA -0.394 57.745 58.100 0.065 0.000 1.261 247 Y CB -0.020 38.490 38.460 0.084 0.000 1.119 247 Y HN -0.160 nan 8.280 nan 0.000 0.524 248 F N -0.302 119.775 119.950 0.211 0.000 2.333 248 F HA -0.073 4.456 4.527 0.003 0.000 0.300 248 F C 2.293 178.257 175.800 0.273 0.000 1.083 248 F CA 0.862 58.993 58.000 0.218 0.000 1.395 248 F CB -1.326 37.751 39.000 0.128 0.000 1.056 248 F HN 0.097 nan 8.300 nan 0.000 0.529 249 G N -0.328 108.688 108.800 0.359 0.000 2.471 249 G HA2 -0.214 3.748 3.960 0.003 0.000 0.219 249 G HA3 -0.214 3.748 3.960 0.003 0.000 0.219 249 G C 1.584 176.621 174.900 0.228 0.000 1.125 249 G CA 0.598 45.863 45.100 0.274 0.000 0.775 249 G HN 0.274 nan 8.290 nan 0.000 0.548 250 N N 0.345 119.170 118.700 0.208 0.000 2.405 250 N HA 0.239 4.981 4.740 0.003 0.000 0.175 250 N C 1.098 176.616 175.510 0.014 0.000 1.051 250 N CA 0.999 54.107 53.050 0.097 0.000 0.899 250 N CB 1.038 39.599 38.487 0.123 0.000 1.000 250 N HN 0.453 nan 8.380 nan 0.000 0.451 251 G N -0.361 108.543 108.800 0.172 0.000 2.351 251 G HA2 0.129 4.090 3.960 0.003 0.000 0.279 251 G HA3 0.129 4.090 3.960 0.003 0.000 0.279 251 G C -1.245 173.873 174.900 0.364 0.000 1.297 251 G CA -0.898 44.236 45.100 0.057 0.000 0.886 251 G HN -0.049 nan 8.290 nan 0.000 0.493 252 R N -1.113 119.537 120.500 0.249 0.000 2.652 252 R HA 0.615 4.957 4.340 0.003 0.000 0.271 252 R C 0.054 176.486 176.300 0.219 0.000 1.129 252 R CA 0.075 56.319 56.100 0.238 0.000 1.200 252 R CB 1.147 31.567 30.300 0.201 0.000 1.146 252 R HN 1.040 nan 8.270 nan 0.000 0.581 253 V N -2.722 117.326 119.914 0.224 0.000 2.925 253 V HA 0.422 4.544 4.120 0.003 0.000 0.311 253 V C -0.062 176.148 176.094 0.193 0.000 1.104 253 V CA -1.129 61.306 62.300 0.225 0.000 0.954 253 V CB 1.796 33.797 31.823 0.297 0.000 1.022 253 V HN 0.914 nan 8.190 nan 0.000 0.427 254 T N -0.154 114.525 114.554 0.209 0.000 2.870 254 T HA 0.424 4.776 4.350 0.003 0.000 0.300 254 T C -0.091 174.682 174.700 0.121 0.000 0.989 254 T CA -0.003 62.216 62.100 0.199 0.000 1.139 254 T CB 0.996 70.000 68.868 0.227 0.000 0.920 254 T HN 0.986 nan 8.240 nan 0.000 0.537 255 E N 2.368 122.534 120.200 -0.057 0.000 1.986 255 E HA 0.306 4.658 4.350 0.003 0.000 0.264 255 E C -0.316 176.071 176.600 -0.355 0.000 1.023 255 E CA -1.243 55.078 56.400 -0.132 0.000 0.834 255 E CB -0.572 29.044 29.700 -0.141 0.000 1.111 255 E HN 0.670 nan 8.360 nan 0.000 0.417 256 F N 2.387 122.269 119.950 -0.114 0.000 2.365 256 F HA -0.036 4.492 4.527 0.003 0.000 0.300 256 F C 1.710 177.408 175.800 -0.169 0.000 1.090 256 F CA 0.902 58.831 58.000 -0.118 0.000 1.408 256 F CB 0.173 39.195 39.000 0.037 0.000 1.060 256 F HN 0.371 nan 8.300 nan 0.000 0.534 257 K N -1.102 119.259 120.400 -0.064 0.000 2.283 257 K HA -0.200 4.122 4.320 0.003 0.000 0.202 257 K C 1.702 178.123 176.600 -0.299 0.000 1.048 257 K CA 0.968 57.198 56.287 -0.095 0.000 0.948 257 K CB -0.388 32.105 32.500 -0.012 0.000 0.742 257 K HN 0.251 nan 8.250 nan 0.000 0.458 258 Y N 1.474 121.302 120.300 -0.787 0.000 2.049 258 Y HA -0.241 4.310 4.550 0.003 0.000 0.277 258 Y C 2.475 178.254 175.900 -0.202 0.000 1.143 258 Y CA 2.111 59.776 58.100 -0.725 0.000 1.115 258 Y CB -0.749 37.267 38.460 -0.740 0.000 0.975 258 Y HN 0.049 nan 8.280 nan 0.000 0.487 259 G N -0.896 107.873 108.800 -0.052 0.000 2.443 259 G HA2 -0.158 3.804 3.960 0.003 0.000 0.219 259 G HA3 -0.158 3.804 3.960 0.003 0.000 0.219 259 G C 1.727 176.640 174.900 0.021 0.000 1.131 259 G CA 0.778 45.880 45.100 0.003 0.000 0.775 259 G HN 0.624 nan 8.290 nan 0.000 0.547 260 A N 0.920 123.767 122.820 0.044 0.000 1.898 260 A HA 0.047 4.369 4.320 0.003 0.000 0.216 260 A C 2.301 179.943 177.584 0.096 0.000 1.181 260 A CA 1.805 53.897 52.037 0.092 0.000 0.620 260 A CB -0.268 18.808 19.000 0.126 0.000 0.819 260 A HN 0.356 nan 8.150 nan 0.000 0.442 261 K N -1.015 119.468 120.400 0.137 0.000 2.116 261 K HA 0.020 4.342 4.320 0.003 0.000 0.203 261 K C 1.865 178.478 176.600 0.021 0.000 1.052 261 K CA 0.972 57.390 56.287 0.218 0.000 0.952 261 K CB -0.275 32.519 32.500 0.490 0.000 0.729 261 K HN 0.335 nan 8.250 nan 0.000 0.446 262 L N 1.050 122.214 121.223 -0.098 0.000 2.046 262 L HA -0.077 4.265 4.340 0.003 0.000 0.208 262 L C 2.125 178.806 176.870 -0.315 0.000 1.077 262 L CA 1.869 56.459 54.840 -0.415 0.000 0.747 262 L CB -0.963 40.818 42.059 -0.464 0.000 0.896 262 L HN 0.204 nan 8.230 nan 0.000 0.432 263 G N -2.013 106.678 108.800 -0.183 0.000 2.446 263 G HA2 -0.269 3.692 3.960 0.003 0.000 0.217 263 G HA3 -0.269 3.692 3.960 0.003 0.000 0.217 263 G C 1.435 176.167 174.900 -0.279 0.000 1.168 263 G CA 1.260 46.241 45.100 -0.199 0.000 0.771 263 G HN 0.432 nan 8.290 nan 0.000 0.551 264 T N 0.919 115.380 114.554 -0.155 0.000 2.708 264 T HA -0.117 4.234 4.350 0.003 0.000 0.266 264 T C 2.537 177.173 174.700 -0.107 0.000 1.037 264 T CA 1.299 63.358 62.100 -0.068 0.000 1.146 264 T CB -0.369 68.583 68.868 0.141 0.000 0.865 264 T HN 0.062 nan 8.240 nan 0.000 0.435 265 V N 2.057 121.891 119.914 -0.134 0.000 2.233 265 V HA -0.153 3.969 4.120 0.003 0.000 0.247 265 V C 2.549 178.469 176.094 -0.290 0.000 1.050 265 V CA 1.360 63.544 62.300 -0.194 0.000 1.010 265 V CB -0.645 30.991 31.823 -0.313 0.000 0.637 265 V HN 0.415 nan 8.190 nan 0.000 0.444 266 I N 0.098 120.448 120.570 -0.367 0.000 2.286 266 I HA -0.192 3.980 4.170 0.003 0.000 0.248 266 I C 2.518 178.451 176.117 -0.306 0.000 1.115 266 I CA 1.655 62.743 61.300 -0.354 0.000 1.392 266 I CB -1.322 36.464 38.000 -0.356 0.000 1.065 266 I HN 0.332 nan 8.210 nan 0.000 0.418 267 R N 1.021 121.287 120.500 -0.390 0.000 2.276 267 R HA -0.013 4.329 4.340 0.003 0.000 0.203 267 R C 0.328 176.448 176.300 -0.300 0.000 1.017 267 R CA 0.065 55.853 56.100 -0.521 0.000 1.010 267 R CB -0.026 29.579 30.300 -1.159 0.000 0.900 267 R HN 0.286 nan 8.270 nan 0.000 0.469 268 K N -0.814 119.487 120.400 -0.165 0.000 3.125 268 K HA -0.174 4.148 4.320 0.003 0.000 0.268 268 K C -0.918 175.804 176.600 0.203 0.000 1.078 268 K CA 0.431 56.713 56.287 -0.009 0.000 0.775 268 K CB -1.141 31.347 32.500 -0.019 0.000 1.253 268 K HN 0.133 nan 8.250 nan 0.000 0.486 269 W N 0.605 121.893 121.300 -0.019 0.000 2.298 269 W HA 0.303 4.964 4.660 0.003 0.000 0.358 269 W C 1.437 177.968 176.519 0.020 0.000 1.241 269 W CA -1.098 56.247 57.345 0.001 0.000 1.385 269 W CB -0.006 29.457 29.460 0.004 0.000 1.225 269 W HN 0.262 nan 8.180 nan 0.000 0.654 270 N N 0.191 119.029 118.700 0.231 0.000 2.696 270 N HA -0.221 4.521 4.740 0.003 0.000 0.249 270 N C 0.763 176.351 175.510 0.131 0.000 1.090 270 N CA 2.142 55.274 53.050 0.137 0.000 0.716 270 N CB -1.104 37.478 38.487 0.160 0.000 1.020 270 N HN 0.913 nan 8.380 nan 0.000 0.548 271 G N -1.830 107.045 108.800 0.124 0.000 2.155 271 G HA2 -0.326 3.636 3.960 0.003 0.000 0.257 271 G HA3 -0.326 3.636 3.960 0.003 0.000 0.257 271 G C -0.208 174.781 174.900 0.149 0.000 0.983 271 G CA 0.578 45.748 45.100 0.117 0.000 0.676 271 G HN 0.515 nan 8.290 nan 0.000 0.528 272 E N 0.593 120.882 120.200 0.149 0.000 2.343 272 E HA 0.549 4.901 4.350 0.003 0.000 0.269 272 E C 0.678 177.228 176.600 -0.083 0.000 1.047 272 E CA 0.118 56.607 56.400 0.149 0.000 0.874 272 E CB 1.142 30.948 29.700 0.176 0.000 1.033 272 E HN 0.785 nan 8.360 nan 0.000 0.409 273 K N 0.595 120.812 120.400 -0.305 0.000 2.532 273 K HA 0.373 4.694 4.320 0.003 0.000 0.265 273 K C 0.644 177.052 176.600 -0.319 0.000 0.948 273 K CA -0.750 55.315 56.287 -0.371 0.000 0.842 273 K CB 1.095 33.315 32.500 -0.465 0.000 1.392 273 K HN 0.179 nan 8.250 nan 0.000 0.436 274 M N 1.189 120.628 119.600 -0.269 0.000 2.260 274 M HA -0.190 4.292 4.480 0.003 0.000 0.261 274 M C 1.780 178.064 176.300 -0.028 0.000 1.066 274 M CA 2.279 57.430 55.300 -0.249 0.000 1.082 274 M CB -0.432 31.979 32.600 -0.315 0.000 1.388 274 M HN 0.890 nan 8.290 nan 0.000 0.419 275 S N -0.447 115.253 115.700 -0.000 0.000 2.442 275 S HA -0.150 4.321 4.470 0.003 0.000 0.236 275 S C 1.450 176.279 174.600 0.381 0.000 1.007 275 S CA 0.785 59.132 58.200 0.244 0.000 0.965 275 S CB -0.678 62.599 63.200 0.129 0.000 0.773 275 S HN 0.445 nan 8.310 nan 0.000 0.504 276 Y N 1.568 121.965 120.300 0.162 0.000 2.616 276 Y HA 0.333 4.884 4.550 0.003 0.000 0.296 276 Y C 1.613 177.681 175.900 0.279 0.000 1.154 276 Y CA -0.801 57.416 58.100 0.194 0.000 1.325 276 Y CB -0.795 37.798 38.460 0.221 0.000 1.007 276 Y HN 0.314 nan 8.280 nan 0.000 0.542 277 L N -0.262 121.101 121.223 0.233 0.000 2.599 277 L HA -0.026 4.316 4.340 0.003 0.000 0.230 277 L C 2.243 178.961 176.870 -0.252 0.000 1.141 277 L CA 0.224 55.035 54.840 -0.048 0.000 0.877 277 L CB -0.173 41.626 42.059 -0.434 0.000 1.009 277 L HN -0.099 nan 8.230 nan 0.000 0.447 278 K N 2.136 122.188 120.400 -0.580 0.000 2.152 278 K HA -0.188 4.133 4.320 0.003 0.000 0.206 278 K C 1.343 177.569 176.600 -0.623 0.000 1.048 278 K CA 1.660 57.161 56.287 -1.309 0.000 0.933 278 K CB -0.174 31.682 32.500 -1.073 0.000 0.721 278 K HN 0.445 nan 8.250 nan 0.000 0.447 279 N N -0.671 117.891 118.700 -0.229 0.000 2.275 279 N HA -0.072 4.670 4.740 0.003 0.000 0.236 279 N C -0.417 175.099 175.510 0.011 0.000 1.154 279 N CA -0.529 52.449 53.050 -0.120 0.000 0.866 279 N CB -0.668 37.773 38.487 -0.076 0.000 1.093 279 N HN 0.273 nan 8.380 nan 0.000 0.515 280 W N 1.576 122.656 121.300 -0.367 0.000 2.377 280 W HA 0.276 4.938 4.660 0.003 0.000 0.341 280 W C 0.434 176.595 176.519 -0.597 0.000 1.240 280 W CA 2.166 59.044 57.345 -0.779 0.000 1.311 280 W CB 0.388 29.318 29.460 -0.883 0.000 1.175 280 W HN 0.426 nan 8.180 nan 0.000 0.571 281 G N 3.919 111.931 108.800 -1.314 0.000 2.250 281 G HA2 -0.261 3.701 3.960 0.003 0.000 0.189 281 G HA3 -0.261 3.701 3.960 0.003 0.000 0.189 281 G C 0.197 174.564 174.900 -0.887 0.000 1.298 281 G CA 0.024 44.466 45.100 -1.097 0.000 1.246 281 G HN 0.442 nan 8.290 nan 0.000 0.513 282 E N 0.771 120.768 120.200 -0.337 0.000 2.204 282 E HA 0.093 4.445 4.350 0.003 0.000 0.195 282 E C 2.467 178.927 176.600 -0.233 0.000 0.990 282 E CA 1.532 57.832 56.400 -0.166 0.000 0.821 282 E CB -0.489 29.223 29.700 0.019 0.000 0.750 282 E HN 0.810 nan 8.360 nan 0.000 0.477 283 G N -0.116 108.549 108.800 -0.224 0.000 2.499 283 G HA2 -0.234 3.727 3.960 0.003 0.000 0.221 283 G HA3 -0.234 3.727 3.960 0.003 0.000 0.221 283 G C 0.485 175.231 174.900 -0.256 0.000 1.109 283 G CA 0.454 45.449 45.100 -0.175 0.000 0.749 283 G HN 0.276 nan 8.290 nan 0.000 0.568 284 W N -0.105 120.750 121.300 -0.742 0.000 3.330 284 W HA 0.447 5.109 4.660 0.003 0.000 0.348 284 W C 1.628 177.731 176.519 -0.693 0.000 1.205 284 W CA -0.219 56.605 57.345 -0.868 0.000 1.841 284 W CB 0.064 28.645 29.460 -1.464 0.000 1.084 284 W HN 0.303 nan 8.180 nan 0.000 0.665 285 G N -0.484 108.138 108.800 -0.296 0.000 2.136 285 G HA2 -0.290 3.671 3.960 0.003 0.000 0.242 285 G HA3 -0.290 3.671 3.960 0.003 0.000 0.242 285 G C -0.034 174.931 174.900 0.108 0.000 0.989 285 G CA -0.456 44.595 45.100 -0.081 0.000 0.682 285 G HN 0.001 nan 8.290 nan 0.000 0.522 286 F N 0.312 120.216 119.950 -0.078 0.000 2.370 286 F HA 0.624 5.153 4.527 0.003 0.000 0.319 286 F C 1.406 177.260 175.800 0.090 0.000 1.129 286 F CA -1.466 56.502 58.000 -0.052 0.000 1.109 286 F CB 0.361 39.188 39.000 -0.289 0.000 1.262 286 F HN 0.356 nan 8.300 nan 0.000 0.534 287 V N -0.063 120.092 119.914 0.401 0.000 3.287 287 V HA 0.246 4.368 4.120 0.003 0.000 0.306 287 V C -2.422 173.848 176.094 0.293 0.000 1.103 287 V CA -1.700 60.815 62.300 0.358 0.000 1.159 287 V CB -0.507 31.554 31.823 0.396 0.000 1.036 287 V HN 0.540 nan 8.190 nan 0.000 0.487 288 P HA 0.056 nan 4.420 nan 0.000 0.264 288 P C 0.981 178.230 177.300 -0.085 0.000 1.183 288 P CA 0.695 63.803 63.100 0.013 0.000 0.763 288 P CB 0.731 32.344 31.700 -0.145 0.000 0.807 289 S N 2.877 118.507 115.700 -0.117 0.000 2.392 289 S HA -0.227 4.245 4.470 0.003 0.000 0.232 289 S C 1.313 175.699 174.600 -0.357 0.000 1.041 289 S CA 2.080 59.979 58.200 -0.502 0.000 1.026 289 S CB -0.933 62.060 63.200 -0.343 0.000 0.845 289 S HN 0.626 nan 8.310 nan 0.000 0.465 290 D N -0.199 120.055 120.400 -0.242 0.000 2.378 290 D HA -0.056 4.586 4.640 0.003 0.000 0.222 290 D C 1.456 177.608 176.300 -0.247 0.000 0.980 290 D CA 0.501 54.368 54.000 -0.221 0.000 0.907 290 D CB -0.254 40.417 40.800 -0.215 0.000 0.899 290 D HN 0.322 nan 8.370 nan 0.000 0.527 291 R N -0.250 120.074 120.500 -0.294 0.000 2.535 291 R HA 0.469 4.810 4.340 0.003 0.000 0.323 291 R C 0.027 176.272 176.300 -0.091 0.000 0.979 291 R CA -0.126 55.816 56.100 -0.264 0.000 1.120 291 R CB 0.739 30.620 30.300 -0.698 0.000 1.306 291 R HN 0.188 nan 8.270 nan 0.000 0.540 292 A N 1.497 124.240 122.820 -0.128 0.000 2.303 292 A HA 0.566 4.887 4.320 0.003 0.000 0.317 292 A C -0.617 176.942 177.584 -0.042 0.000 1.149 292 A CA -0.432 51.558 52.037 -0.080 0.000 0.822 292 A CB 0.965 19.838 19.000 -0.211 0.000 1.131 292 A HN 0.118 nan 8.150 nan 0.000 0.493 293 L N 4.355 125.580 121.223 0.004 0.000 2.342 293 L HA 0.617 4.958 4.340 0.003 0.000 0.276 293 L C -0.472 176.386 176.870 -0.020 0.000 0.997 293 L CA -0.408 54.451 54.840 0.030 0.000 0.838 293 L CB 0.861 42.928 42.059 0.013 0.000 1.224 293 L HN 0.718 nan 8.230 nan 0.000 0.416 294 V N 3.113 122.935 119.914 -0.153 0.000 2.994 294 V HA 0.874 4.995 4.120 0.003 0.000 0.318 294 V C -0.726 175.249 176.094 -0.198 0.000 1.085 294 V CA -0.561 61.449 62.300 -0.483 0.000 0.998 294 V CB 1.912 33.134 31.823 -1.001 0.000 1.063 294 V HN 0.738 nan 8.190 nan 0.000 0.447 295 F N -0.833 118.895 119.950 -0.372 0.000 2.769 295 F HA 0.707 5.236 4.527 0.003 0.000 0.313 295 F C -0.048 175.751 175.800 -0.001 0.000 1.146 295 F CA -0.810 57.090 58.000 -0.166 0.000 0.934 295 F CB 0.529 39.446 39.000 -0.137 0.000 1.283 295 F HN 0.263 nan 8.300 nan 0.000 0.443 296 V N 0.077 120.118 119.914 0.213 0.000 2.331 296 V HA 0.029 4.151 4.120 0.003 0.000 0.242 296 V C 0.263 176.531 176.094 0.290 0.000 1.034 296 V CA 2.052 64.466 62.300 0.190 0.000 1.027 296 V CB -0.494 31.388 31.823 0.098 0.000 0.667 296 V HN 0.921 nan 8.190 nan 0.000 0.457 297 D N -0.339 120.316 120.400 0.425 0.000 2.552 297 D HA 0.338 4.980 4.640 0.003 0.000 0.239 297 D C -1.028 175.467 176.300 0.325 0.000 1.139 297 D CA -0.634 53.603 54.000 0.395 0.000 0.914 297 D CB 1.913 42.899 40.800 0.310 0.000 1.461 297 D HN 0.310 nan 8.370 nan 0.000 0.462 298 N N -1.814 116.974 118.700 0.147 0.000 2.629 298 N HA 0.108 4.850 4.740 0.003 0.000 0.279 298 N C 1.189 176.590 175.510 -0.182 0.000 1.344 298 N CA -0.532 52.460 53.050 -0.097 0.000 0.789 298 N CB 0.492 38.769 38.487 -0.350 0.000 1.508 298 N HN 0.592 nan 8.380 nan 0.000 0.516 299 H N -0.635 118.224 119.070 -0.352 0.000 2.387 299 H HA -0.080 4.478 4.556 0.003 0.000 0.299 299 H C -0.209 174.674 175.328 -0.741 0.000 1.099 299 H CA 1.675 57.239 56.048 -0.808 0.000 1.315 299 H CB -0.105 28.908 29.762 -1.247 0.000 1.380 299 H HN 0.557 nan 8.280 nan 0.000 0.513 300 D N 1.399 121.210 120.400 -0.981 0.000 2.110 300 D HA -0.130 4.511 4.640 0.003 0.000 0.202 300 D C 2.072 178.203 176.300 -0.281 0.000 0.975 300 D CA 1.424 55.054 54.000 -0.616 0.000 0.839 300 D CB -0.317 40.285 40.800 -0.329 0.000 0.996 300 D HN 0.551 nan 8.370 nan 0.000 0.464 301 N N 1.500 120.148 118.700 -0.086 0.000 2.459 301 N HA -0.182 4.560 4.740 0.003 0.000 0.181 301 N C 1.542 177.107 175.510 0.091 0.000 1.046 301 N CA 0.800 53.902 53.050 0.087 0.000 0.904 301 N CB -0.750 37.864 38.487 0.211 0.000 0.964 301 N HN 0.360 nan 8.380 nan 0.000 0.444 302 Q N -0.590 119.224 119.800 0.023 0.000 2.488 302 Q HA 0.077 4.419 4.340 0.003 0.000 0.211 302 Q C 1.200 177.334 176.000 0.224 0.000 0.967 302 Q CA 0.587 56.466 55.803 0.127 0.000 0.926 302 Q CB -0.134 28.676 28.738 0.120 0.000 0.992 302 Q HN 0.244 nan 8.270 nan 0.000 0.506 303 R N -0.228 120.319 120.500 0.078 0.000 2.359 303 R HA 0.174 4.516 4.340 0.003 0.000 0.231 303 R C 0.692 177.187 176.300 0.325 0.000 0.913 303 R CA 0.535 56.729 56.100 0.157 0.000 1.075 303 R CB 0.530 30.665 30.300 -0.276 0.000 1.087 303 R HN 0.530 nan 8.270 nan 0.000 0.515 304 G N 0.260 109.238 108.800 0.297 0.000 2.179 304 G HA2 -0.315 3.647 3.960 0.003 0.000 0.260 304 G HA3 -0.315 3.647 3.960 0.003 0.000 0.260 304 G C -0.147 174.940 174.900 0.311 0.000 0.977 304 G CA -0.090 45.198 45.100 0.313 0.000 0.641 304 G HN 0.559 nan 8.290 nan 0.000 0.533 305 H N 1.153 120.306 119.070 0.138 0.000 3.432 305 H HA 0.330 4.888 4.556 0.003 0.000 0.252 305 H C 1.780 177.145 175.328 0.063 0.000 1.397 305 H CA -0.190 55.919 56.048 0.102 0.000 1.549 305 H CB 0.075 29.904 29.762 0.112 0.000 1.699 305 H HN 0.416 nan 8.280 nan 0.000 0.523 306 G N 3.329 112.217 108.800 0.146 0.000 2.823 306 G HA2 -0.164 3.798 3.960 0.003 0.000 0.224 306 G HA3 -0.164 3.798 3.960 0.003 0.000 0.224 306 G C 0.777 175.696 174.900 0.032 0.000 0.795 306 G CA 0.591 45.740 45.100 0.082 0.000 1.579 306 G HN 0.667 nan 8.290 nan 0.000 0.568 307 A N -0.145 122.708 122.820 0.055 0.000 3.264 307 A HA 0.658 4.979 4.320 0.003 0.000 0.299 307 A C 1.452 179.132 177.584 0.160 0.000 1.272 307 A CA 0.561 52.583 52.037 -0.026 0.000 1.030 307 A CB -0.051 18.864 19.000 -0.142 0.000 1.102 307 A HN 1.614 nan 8.150 nan 0.000 0.615 308 G N -1.567 107.311 108.800 0.129 0.000 2.672 308 G HA2 0.342 4.303 3.960 0.003 0.000 0.197 308 G HA3 0.342 4.303 3.960 0.003 0.000 0.197 308 G C 1.297 176.282 174.900 0.143 0.000 0.995 308 G CA 0.762 45.955 45.100 0.155 0.000 0.754 308 G HN 2.226 nan 8.290 nan 0.000 0.505 309 G N 0.449 109.332 108.800 0.138 0.000 2.550 309 G HA2 0.141 4.102 3.960 0.003 0.000 0.277 309 G HA3 0.141 4.102 3.960 0.003 0.000 0.277 309 G C 1.441 176.446 174.900 0.176 0.000 1.190 309 G CA 2.206 47.395 45.100 0.147 0.000 0.971 309 G HN 1.830 nan 8.290 nan 0.000 0.559 310 A N -0.320 122.622 122.820 0.204 0.000 2.121 310 A HA 0.276 4.597 4.320 0.003 0.000 0.218 310 A C 2.623 180.374 177.584 0.278 0.000 1.154 310 A CA 2.986 55.180 52.037 0.261 0.000 0.679 310 A CB -0.652 18.526 19.000 0.295 0.000 0.795 310 A HN 2.122 nan 8.150 nan 0.000 0.458 311 S N -0.446 115.394 115.700 0.234 0.000 2.527 311 S HA 0.137 4.609 4.470 0.003 0.000 0.222 311 S C 0.669 175.236 174.600 -0.055 0.000 0.985 311 S CA -0.302 57.891 58.200 -0.011 0.000 0.921 311 S CB -0.414 62.826 63.200 0.068 0.000 0.772 311 S HN 0.257 nan 8.310 nan 0.000 0.529 312 I N 3.001 123.607 120.570 0.059 0.000 2.741 312 I HA 0.099 4.271 4.170 0.003 0.000 0.288 312 I C 0.347 176.504 176.117 0.066 0.000 1.192 312 I CA -0.222 61.130 61.300 0.085 0.000 1.426 312 I CB -0.573 37.518 38.000 0.151 0.000 1.367 312 I HN 0.325 nan 8.210 nan 0.000 0.563 313 L N 6.941 128.222 121.223 0.097 0.000 2.292 313 L HA 0.415 4.756 4.340 0.003 0.000 0.284 313 L C 0.454 177.465 176.870 0.235 0.000 1.065 313 L CA -0.084 54.849 54.840 0.155 0.000 0.806 313 L CB 1.335 43.497 42.059 0.173 0.000 1.175 313 L HN 0.664 nan 8.230 nan 0.000 0.431 314 T N 0.760 115.315 114.554 0.003 0.000 2.864 314 T HA 0.238 4.589 4.350 0.003 0.000 0.289 314 T C 0.732 174.953 174.700 -0.800 0.000 1.082 314 T CA -0.504 61.352 62.100 -0.407 0.000 1.009 314 T CB 1.363 70.153 68.868 -0.130 0.000 1.234 314 T HN 0.454 nan 8.240 nan 0.000 0.526 315 F N -1.176 118.218 119.950 -0.925 0.000 2.236 315 F HA -0.038 4.490 4.527 0.003 0.000 0.302 315 F C 1.605 177.301 175.800 -0.173 0.000 1.073 315 F CA 0.878 58.555 58.000 -0.539 0.000 1.336 315 F CB -0.844 37.880 39.000 -0.460 0.000 1.040 315 F HN 0.565 nan 8.300 nan 0.000 0.507 316 W N 1.558 122.359 121.300 -0.831 0.000 2.374 316 W HA -0.111 4.550 4.660 0.003 0.000 0.288 316 W C 0.809 177.219 176.519 -0.180 0.000 1.218 316 W CA 0.976 58.009 57.345 -0.520 0.000 1.245 316 W CB -0.231 28.874 29.460 -0.592 0.000 1.126 316 W HN 0.012 nan 8.180 nan 0.000 0.545 317 D N 0.024 120.474 120.400 0.082 0.000 3.163 317 D HA 0.245 4.887 4.640 0.003 0.000 0.284 317 D C 1.450 177.866 176.300 0.194 0.000 1.368 317 D CA 0.258 54.323 54.000 0.109 0.000 0.895 317 D CB 0.190 41.034 40.800 0.072 0.000 1.061 317 D HN 0.038 nan 8.370 nan 0.000 0.496 318 A N 1.260 124.216 122.820 0.226 0.000 1.896 318 A HA -0.319 4.002 4.320 0.003 0.000 0.220 318 A C 2.211 179.972 177.584 0.295 0.000 1.206 318 A CA 1.633 53.867 52.037 0.329 0.000 0.647 318 A CB -0.391 18.699 19.000 0.150 0.000 0.828 318 A HN 0.296 nan 8.150 nan 0.000 0.455 319 R N -0.697 119.907 120.500 0.173 0.000 2.070 319 R HA -0.039 4.302 4.340 0.003 0.000 0.233 319 R C 2.139 178.534 176.300 0.159 0.000 1.137 319 R CA 1.682 57.874 56.100 0.154 0.000 0.945 319 R CB -0.377 29.978 30.300 0.092 0.000 0.845 319 R HN 0.554 nan 8.270 nan 0.000 0.430 320 L N -0.590 120.703 121.223 0.118 0.000 2.141 320 L HA -0.173 4.168 4.340 0.003 0.000 0.209 320 L C 2.250 179.175 176.870 0.092 0.000 1.094 320 L CA 0.943 55.812 54.840 0.049 0.000 0.763 320 L CB -0.478 41.575 42.059 -0.010 0.000 0.908 320 L HN 0.304 nan 8.230 nan 0.000 0.437 321 Y N 1.276 121.619 120.300 0.072 0.000 2.181 321 Y HA -0.253 4.299 4.550 0.003 0.000 0.288 321 Y C 2.533 178.517 175.900 0.140 0.000 1.146 321 Y CA 1.576 59.740 58.100 0.108 0.000 1.164 321 Y CB -0.062 38.512 38.460 0.189 0.000 0.982 321 Y HN -0.006 nan 8.280 nan 0.000 0.515 322 K N -0.567 120.005 120.400 0.288 0.000 2.097 322 K HA -0.211 4.111 4.320 0.003 0.000 0.206 322 K C 2.215 178.804 176.600 -0.018 0.000 1.049 322 K CA 1.793 58.242 56.287 0.270 0.000 0.933 322 K CB -0.233 32.572 32.500 0.508 0.000 0.717 322 K HN 0.376 nan 8.250 nan 0.000 0.442 323 M N 0.304 119.793 119.600 -0.185 0.000 2.067 323 M HA -0.187 4.294 4.480 0.003 0.000 0.260 323 M C 2.490 178.546 176.300 -0.407 0.000 1.069 323 M CA 1.711 56.654 55.300 -0.595 0.000 1.117 323 M CB -0.444 31.951 32.600 -0.341 0.000 1.334 323 M HN 0.254 nan 8.290 nan 0.000 0.407 324 A N -0.228 122.414 122.820 -0.296 0.000 1.858 324 A HA -0.128 4.194 4.320 0.003 0.000 0.216 324 A C 2.145 179.622 177.584 -0.178 0.000 1.190 324 A CA 1.833 53.711 52.037 -0.265 0.000 0.617 324 A CB -1.068 17.797 19.000 -0.225 0.000 0.827 324 A HN 0.333 nan 8.150 nan 0.000 0.443 325 V N -0.022 119.737 119.914 -0.258 0.000 2.407 325 V HA -0.167 3.955 4.120 0.003 0.000 0.248 325 V C 2.777 178.833 176.094 -0.064 0.000 1.055 325 V CA 1.864 64.051 62.300 -0.189 0.000 1.049 325 V CB -1.456 30.167 31.823 -0.332 0.000 0.662 325 V HN 0.631 nan 8.190 nan 0.000 0.455 326 G N -0.847 107.911 108.800 -0.070 0.000 2.418 326 G HA2 -0.303 3.658 3.960 0.003 0.000 0.217 326 G HA3 -0.303 3.658 3.960 0.003 0.000 0.217 326 G C 1.555 176.492 174.900 0.061 0.000 1.158 326 G CA 0.956 46.056 45.100 -0.001 0.000 0.771 326 G HN 0.483 nan 8.290 nan 0.000 0.545 327 F N 0.922 120.830 119.950 -0.070 0.000 2.075 327 F HA -0.032 4.496 4.527 0.003 0.000 0.297 327 F C 2.667 178.514 175.800 0.079 0.000 1.113 327 F CA 2.174 60.133 58.000 -0.069 0.000 1.218 327 F CB -0.139 38.547 39.000 -0.524 0.000 0.984 327 F HN 0.152 nan 8.300 nan 0.000 0.472 328 M N -0.324 119.374 119.600 0.162 0.000 2.065 328 M HA -0.224 4.258 4.480 0.003 0.000 0.259 328 M C 1.873 178.239 176.300 0.110 0.000 1.069 328 M CA 1.769 57.212 55.300 0.238 0.000 1.110 328 M CB -0.374 32.385 32.600 0.265 0.000 1.328 328 M HN 0.240 nan 8.290 nan 0.000 0.405 329 L N 0.514 121.761 121.223 0.041 0.000 2.201 329 L HA -0.046 4.296 4.340 0.003 0.000 0.212 329 L C 2.678 179.598 176.870 0.084 0.000 1.105 329 L CA 1.877 56.731 54.840 0.023 0.000 0.775 329 L CB -1.724 40.329 42.059 -0.010 0.000 0.913 329 L HN 0.429 nan 8.230 nan 0.000 0.440 330 A N -2.703 120.148 122.820 0.052 0.000 2.030 330 A HA -0.082 4.240 4.320 0.003 0.000 0.215 330 A C 1.252 179.066 177.584 0.383 0.000 1.164 330 A CA 0.113 52.264 52.037 0.191 0.000 0.697 330 A CB -0.525 18.404 19.000 -0.119 0.000 0.827 330 A HN 0.369 nan 8.150 nan 0.000 0.457 331 H N 1.024 120.167 119.070 0.120 0.000 2.722 331 H HA 0.153 4.710 4.556 0.003 0.000 0.328 331 H C -1.674 173.729 175.328 0.126 0.000 1.067 331 H CA -1.266 54.794 56.048 0.019 0.000 1.447 331 H CB 1.436 31.067 29.762 -0.219 0.000 1.469 331 H HN 0.123 nan 8.280 nan 0.000 0.544 332 P HA -0.135 nan 4.420 nan 0.000 0.230 332 P C 0.224 177.612 177.300 0.146 0.000 1.158 332 P CA 0.525 63.632 63.100 0.011 0.000 0.769 332 P CB -0.210 31.462 31.700 -0.045 0.000 0.807 333 Y N 2.187 122.667 120.300 0.300 0.000 2.620 333 Y HA 0.317 4.869 4.550 0.003 0.000 0.330 333 Y C 1.354 177.316 175.900 0.102 0.000 1.186 333 Y CA 1.325 59.560 58.100 0.225 0.000 1.467 333 Y CB -0.262 38.368 38.460 0.283 0.000 1.262 333 Y HN 0.310 nan 8.280 nan 0.000 0.550 334 G N 4.513 112.904 108.800 -0.681 0.000 2.806 334 G HA2 -0.326 3.635 3.960 0.003 0.000 0.236 334 G HA3 -0.326 3.635 3.960 0.003 0.000 0.236 334 G C -1.313 173.487 174.900 -0.167 0.000 1.387 334 G CA -0.130 44.677 45.100 -0.489 0.000 0.884 334 G HN 0.925 nan 8.290 nan 0.000 0.560 335 F N 1.955 121.757 119.950 -0.246 0.000 2.411 335 F HA 0.622 5.151 4.527 0.003 0.000 0.352 335 F C 1.108 176.796 175.800 -0.186 0.000 1.123 335 F CA 0.065 57.949 58.000 -0.194 0.000 1.044 335 F CB 1.532 40.420 39.000 -0.186 0.000 1.135 335 F HN 0.818 nan 8.300 nan 0.000 0.461 336 T N 3.959 118.091 114.554 -0.703 0.000 2.806 336 T HA 0.421 4.772 4.350 0.003 0.000 0.290 336 T C -0.346 174.112 174.700 -0.403 0.000 0.966 336 T CA -0.856 60.971 62.100 -0.455 0.000 1.060 336 T CB 1.339 70.002 68.868 -0.342 0.000 0.927 336 T HN 0.785 nan 8.240 nan 0.000 0.485 337 R N 2.557 122.961 120.500 -0.160 0.000 2.437 337 R HA 0.608 4.950 4.340 0.003 0.000 0.310 337 R C -1.432 174.878 176.300 0.017 0.000 0.955 337 R CA -0.713 55.346 56.100 -0.067 0.000 0.851 337 R CB 1.453 31.718 30.300 -0.059 0.000 1.161 337 R HN 0.605 nan 8.270 nan 0.000 0.446 338 V N 5.324 125.264 119.914 0.045 0.000 2.539 338 V HA 0.354 4.476 4.120 0.003 0.000 0.292 338 V C 0.107 176.269 176.094 0.114 0.000 1.045 338 V CA -0.714 61.643 62.300 0.095 0.000 0.945 338 V CB 1.626 33.536 31.823 0.145 0.000 0.993 338 V HN 0.799 nan 8.190 nan 0.000 0.464 339 M N 3.897 123.578 119.600 0.135 0.000 2.318 339 M HA 0.543 5.025 4.480 0.003 0.000 0.347 339 M C -0.295 176.040 176.300 0.059 0.000 1.175 339 M CA 0.535 55.904 55.300 0.115 0.000 1.075 339 M CB 1.615 34.311 32.600 0.160 0.000 1.614 339 M HN 0.608 nan 8.290 nan 0.000 0.456 340 S N 2.689 118.391 115.700 0.003 0.000 2.707 340 S HA 0.780 5.252 4.470 0.003 0.000 0.303 340 S C -1.181 173.477 174.600 0.097 0.000 1.132 340 S CA -0.584 57.631 58.200 0.024 0.000 1.046 340 S CB 0.686 63.860 63.200 -0.044 0.000 1.004 340 S HN 0.833 nan 8.310 nan 0.000 0.483 341 S N 2.821 118.553 115.700 0.053 0.000 2.786 341 S HA 0.783 5.254 4.470 0.003 0.000 0.307 341 S C -1.306 173.380 174.600 0.143 0.000 1.121 341 S CA -0.696 57.539 58.200 0.059 0.000 0.975 341 S CB 0.726 63.777 63.200 -0.248 0.000 1.220 341 S HN 0.771 nan 8.310 nan 0.000 0.550 342 Y N -0.917 119.441 120.300 0.097 0.000 2.524 342 Y HA 0.747 5.298 4.550 0.003 0.000 0.344 342 Y C -0.322 175.574 175.900 -0.008 0.000 1.012 342 Y CA -1.338 56.718 58.100 -0.073 0.000 1.068 342 Y CB 0.754 39.016 38.460 -0.331 0.000 1.249 342 Y HN 0.340 nan 8.280 nan 0.000 0.468 343 R N 1.720 122.278 120.500 0.096 0.000 2.459 343 R HA 0.419 4.761 4.340 0.003 0.000 0.281 343 R C -1.447 175.156 176.300 0.506 0.000 1.050 343 R CA -0.440 55.774 56.100 0.189 0.000 1.055 343 R CB 1.015 31.332 30.300 0.027 0.000 1.045 343 R HN 0.979 nan 8.270 nan 0.000 0.495 344 W N 1.887 123.409 121.300 0.371 0.000 3.029 344 W HA 0.501 5.163 4.660 0.003 0.000 0.339 344 W C -2.524 174.150 176.519 0.257 0.000 1.198 344 W CA -2.437 55.065 57.345 0.263 0.000 1.148 344 W CB 0.377 29.965 29.460 0.213 0.000 1.451 344 W HN 0.307 nan 8.180 nan 0.000 0.564 345 P HA 0.150 nan 4.420 nan 0.000 0.244 345 P C -0.333 176.922 177.300 -0.075 0.000 1.769 345 P CA -0.170 62.945 63.100 0.025 0.000 1.102 345 P CB 0.301 32.038 31.700 0.061 0.000 1.937 346 R N 2.461 122.713 120.500 -0.414 0.000 2.502 346 R HA 0.034 4.375 4.340 0.003 0.000 0.292 346 R C 0.189 176.309 176.300 -0.299 0.000 0.998 346 R CA 0.502 56.296 56.100 -0.511 0.000 1.056 346 R CB 0.177 29.867 30.300 -1.015 0.000 0.939 346 R HN 0.403 nan 8.270 nan 0.000 0.411 347 Q N 5.126 124.770 119.800 -0.260 0.000 2.589 347 Q HA 0.190 4.531 4.340 0.003 0.000 0.245 347 Q C -1.582 174.328 176.000 -0.149 0.000 0.931 347 Q CA -0.528 55.206 55.803 -0.115 0.000 0.730 347 Q CB 0.652 29.380 28.738 -0.018 0.000 1.315 347 Q HN 0.485 nan 8.270 nan 0.000 0.469 348 F N 2.095 122.041 119.950 -0.007 0.000 2.427 348 F HA 0.314 4.843 4.527 0.003 0.000 0.352 348 F C 0.554 176.370 175.800 0.027 0.000 1.100 348 F CA 0.169 58.177 58.000 0.014 0.000 1.191 348 F CB 1.172 40.161 39.000 -0.019 0.000 1.128 348 F HN 0.363 nan 8.300 nan 0.000 0.533 349 Q N 3.016 122.951 119.800 0.225 0.000 2.303 349 Q HA 0.209 4.550 4.340 0.003 0.000 0.267 349 Q C -0.851 175.240 176.000 0.153 0.000 1.011 349 Q CA -0.872 55.021 55.803 0.150 0.000 0.740 349 Q CB 1.696 30.499 28.738 0.108 0.000 1.250 349 Q HN 0.666 nan 8.270 nan 0.000 0.458 350 N N 1.423 120.196 118.700 0.122 0.000 2.688 350 N HA -0.222 4.520 4.740 0.003 0.000 0.258 350 N C 0.593 176.176 175.510 0.122 0.000 1.016 350 N CA 1.371 54.477 53.050 0.094 0.000 0.747 350 N CB -1.294 37.235 38.487 0.071 0.000 0.895 350 N HN 1.108 nan 8.380 nan 0.000 0.543 351 G N -1.125 107.765 108.800 0.150 0.000 2.203 351 G HA2 -0.376 3.586 3.960 0.003 0.000 0.263 351 G HA3 -0.376 3.586 3.960 0.003 0.000 0.263 351 G C -0.148 174.953 174.900 0.335 0.000 1.012 351 G CA 0.642 45.845 45.100 0.172 0.000 0.749 351 G HN 0.719 nan 8.290 nan 0.000 0.512 352 N N -0.303 118.629 118.700 0.387 0.000 2.295 352 N HA 0.429 5.170 4.740 0.003 0.000 0.293 352 N C -1.517 174.058 175.510 0.109 0.000 1.040 352 N CA -0.776 52.444 53.050 0.284 0.000 0.840 352 N CB 1.472 40.057 38.487 0.163 0.000 1.468 352 N HN 0.115 nan 8.380 nan 0.000 0.478 353 D N 2.093 122.394 120.400 -0.165 0.000 2.374 353 D HA 0.017 4.659 4.640 0.003 0.000 0.240 353 D C 1.318 177.599 176.300 -0.032 0.000 1.229 353 D CA -0.496 53.221 54.000 -0.471 0.000 0.895 353 D CB 0.820 41.241 40.800 -0.631 0.000 1.046 353 D HN 0.364 nan 8.370 nan 0.000 0.498 354 V N 1.893 121.822 119.914 0.026 0.000 3.026 354 V HA -0.048 4.073 4.120 0.003 0.000 0.265 354 V C 0.752 177.028 176.094 0.303 0.000 1.121 354 V CA 1.008 63.417 62.300 0.182 0.000 1.142 354 V CB -0.494 31.429 31.823 0.167 0.000 0.730 354 V HN 0.419 nan 8.190 nan 0.000 0.503 355 N N 1.585 120.377 118.700 0.154 0.000 2.328 355 N HA 0.072 4.813 4.740 0.003 0.000 0.247 355 N C 0.841 176.272 175.510 -0.132 0.000 1.165 355 N CA 0.722 53.745 53.050 -0.045 0.000 0.873 355 N CB 0.304 38.783 38.487 -0.013 0.000 1.125 355 N HN 0.790 nan 8.380 nan 0.000 0.513 356 D N -0.047 120.438 120.400 0.142 0.000 2.350 356 D HA -0.157 4.485 4.640 0.003 0.000 0.216 356 D C 1.608 178.101 176.300 0.320 0.000 0.968 356 D CA 0.350 54.459 54.000 0.182 0.000 0.894 356 D CB -0.438 40.624 40.800 0.436 0.000 0.909 356 D HN 0.489 nan 8.370 nan 0.000 0.520 357 W N 1.067 122.592 121.300 0.375 0.000 2.863 357 W HA 0.243 4.905 4.660 0.003 0.000 0.258 357 W C -0.166 176.459 176.519 0.178 0.000 1.298 357 W CA -0.579 56.958 57.345 0.320 0.000 1.451 357 W CB -0.832 28.776 29.460 0.248 0.000 1.107 357 W HN -0.305 nan 8.180 nan 0.000 0.641 358 V N 3.468 122.963 119.914 -0.699 0.000 2.584 358 V HA 0.129 4.251 4.120 0.003 0.000 0.303 358 V C 1.460 177.584 176.094 0.050 0.000 1.035 358 V CA 0.866 62.804 62.300 -0.603 0.000 1.172 358 V CB -0.486 30.989 31.823 -0.579 0.000 0.896 358 V HN 0.168 nan 8.190 nan 0.000 0.486 359 G N 6.575 115.380 108.800 0.008 0.000 2.621 359 G HA2 0.450 4.412 3.960 0.003 0.000 0.271 359 G HA3 0.450 4.412 3.960 0.003 0.000 0.271 359 G C -2.293 172.303 174.900 -0.506 0.000 1.236 359 G CA -1.043 44.026 45.100 -0.053 0.000 0.958 359 G HN 0.643 nan 8.290 nan 0.000 0.512 360 P HA 0.145 nan 4.420 nan 0.000 0.270 360 P C -2.622 174.130 177.300 -0.913 0.000 1.227 360 P CA -0.936 61.249 63.100 -1.525 0.000 0.788 360 P CB -0.312 30.874 31.700 -0.856 0.000 0.926 361 P HA 0.040 nan 4.420 nan 0.000 0.261 361 P C -0.322 176.764 177.300 -0.358 0.000 1.183 361 P CA 0.690 63.422 63.100 -0.613 0.000 0.761 361 P CB -0.311 30.905 31.700 -0.806 0.000 0.785 362 N N 1.035 119.620 118.700 -0.192 0.000 2.732 362 N HA 0.407 5.148 4.740 0.003 0.000 0.259 362 N C -1.501 173.997 175.510 -0.020 0.000 1.402 362 N CA -1.067 51.933 53.050 -0.083 0.000 0.829 362 N CB 1.262 39.724 38.487 -0.042 0.000 1.495 362 N HN 0.065 nan 8.380 nan 0.000 0.511 363 N N 0.382 119.089 118.700 0.011 0.000 2.623 363 N HA 0.355 5.096 4.740 0.003 0.000 0.256 363 N C -1.209 174.345 175.510 0.073 0.000 1.045 363 N CA -0.696 52.369 53.050 0.025 0.000 0.863 363 N CB 0.697 39.190 38.487 0.009 0.000 1.182 363 N HN 0.566 nan 8.380 nan 0.000 0.523 364 N N 1.831 120.598 118.700 0.111 0.000 2.735 364 N HA -0.201 4.541 4.740 0.003 0.000 0.248 364 N C 0.940 176.661 175.510 0.351 0.000 1.083 364 N CA 1.571 54.746 53.050 0.208 0.000 0.703 364 N CB -1.169 37.386 38.487 0.113 0.000 1.005 364 N HN 1.015 nan 8.380 nan 0.000 0.550 365 G N -3.078 105.927 108.800 0.340 0.000 2.217 365 G HA2 -0.307 3.655 3.960 0.003 0.000 0.246 365 G HA3 -0.307 3.655 3.960 0.003 0.000 0.246 365 G C -0.019 174.877 174.900 -0.007 0.000 0.990 365 G CA 0.161 45.317 45.100 0.094 0.000 0.627 365 G HN 0.500 nan 8.290 nan 0.000 0.522 366 V N 2.875 122.805 119.914 0.026 0.000 2.432 366 V HA 0.422 4.544 4.120 0.003 0.000 0.271 366 V C 1.224 177.297 176.094 -0.035 0.000 1.046 366 V CA -0.593 61.699 62.300 -0.013 0.000 0.945 366 V CB 1.225 33.051 31.823 0.006 0.000 0.992 366 V HN 0.340 nan 8.190 nan 0.000 0.471 367 I N 5.611 126.144 120.570 -0.062 0.000 2.668 367 I HA 0.048 4.220 4.170 0.003 0.000 0.285 367 I C 0.905 177.022 176.117 -0.000 0.000 1.168 367 I CA 0.258 61.529 61.300 -0.049 0.000 1.424 367 I CB 0.087 38.057 38.000 -0.051 0.000 1.377 367 I HN 0.545 nan 8.210 nan 0.000 0.560 368 K N 6.613 127.031 120.400 0.030 0.000 2.270 368 K HA 0.117 4.439 4.320 0.003 0.000 0.276 368 K C 0.236 176.939 176.600 0.172 0.000 1.023 368 K CA -0.453 55.872 56.287 0.064 0.000 0.955 368 K CB 0.710 33.221 32.500 0.018 0.000 0.975 368 K HN 0.622 nan 8.250 nan 0.000 0.471 369 E N 0.953 121.185 120.200 0.054 0.000 2.418 369 E HA 0.027 4.379 4.350 0.003 0.000 0.261 369 E C -0.774 175.781 176.600 -0.075 0.000 1.070 369 E CA -0.605 55.761 56.400 -0.057 0.000 0.931 369 E CB 0.635 30.297 29.700 -0.064 0.000 0.954 369 E HN 0.088 nan 8.360 nan 0.000 0.439 370 V N 3.557 123.201 119.914 -0.449 0.000 2.408 370 V HA 0.178 4.300 4.120 0.003 0.000 0.267 370 V C 0.389 176.319 176.094 -0.273 0.000 1.047 370 V CA -0.013 61.875 62.300 -0.687 0.000 0.937 370 V CB 0.425 31.411 31.823 -1.396 0.000 0.999 370 V HN 0.847 nan 8.190 nan 0.000 0.472 371 T N 4.014 118.504 114.554 -0.107 0.000 2.929 371 T HA 0.724 5.075 4.350 0.003 0.000 0.284 371 T C -0.599 174.075 174.700 -0.043 0.000 1.014 371 T CA -0.792 61.276 62.100 -0.052 0.000 1.051 371 T CB 1.714 70.578 68.868 -0.007 0.000 1.028 371 T HN 0.233 nan 8.240 nan 0.000 0.485 372 I N 2.896 123.448 120.570 -0.030 0.000 2.389 372 I HA 0.371 4.543 4.170 0.003 0.000 0.288 372 I C -0.070 176.046 176.117 -0.001 0.000 0.999 372 I CA -1.043 60.246 61.300 -0.018 0.000 1.129 372 I CB 1.260 39.251 38.000 -0.015 0.000 1.288 372 I HN 0.681 nan 8.210 nan 0.000 0.444 373 N N 7.718 126.422 118.700 0.005 0.000 2.467 373 N HA 0.247 4.988 4.740 0.003 0.000 0.262 373 N C -1.621 173.898 175.510 0.015 0.000 1.234 373 N CA -1.491 51.566 53.050 0.011 0.000 0.952 373 N CB 0.733 39.229 38.487 0.014 0.000 1.158 373 N HN 0.268 nan 8.380 nan 0.000 0.463 374 P HA -0.164 nan 4.420 nan 0.000 0.217 374 P C 0.439 177.753 177.300 0.024 0.000 1.151 374 P CA 1.355 64.467 63.100 0.019 0.000 0.849 374 P CB 0.126 31.834 31.700 0.015 0.000 0.787 375 D N -1.861 118.552 120.400 0.022 0.000 2.336 375 D HA -0.047 4.594 4.640 0.003 0.000 0.229 375 D C 0.612 176.935 176.300 0.038 0.000 1.061 375 D CA 1.223 55.239 54.000 0.026 0.000 0.875 375 D CB -1.311 39.499 40.800 0.016 0.000 0.904 375 D HN 0.258 nan 8.370 nan 0.000 0.525 376 T N -4.241 110.335 114.554 0.037 0.000 5.975 376 T HA -0.260 4.091 4.350 0.003 0.000 0.273 376 T C 0.490 175.191 174.700 0.000 0.000 2.189 376 T CA 1.443 63.564 62.100 0.035 0.000 3.660 376 T CB -3.080 65.842 68.868 0.090 0.000 1.044 376 T HN 0.578 nan 8.240 nan 0.000 1.166 377 T N -1.117 113.447 114.554 0.017 0.000 2.824 377 T HA 0.674 5.025 4.350 0.003 0.000 0.277 377 T C 0.870 175.578 174.700 0.015 0.000 0.975 377 T CA -0.308 61.809 62.100 0.029 0.000 0.966 377 T CB 1.354 70.253 68.868 0.052 0.000 1.054 377 T HN 0.597 nan 8.240 nan 0.000 0.533 378 c N 0.459 119.084 118.600 0.041 0.000 2.358 378 c HA 0.879 5.450 4.570 0.003 0.000 0.354 378 c C 1.396 175.527 174.090 0.069 0.000 1.183 378 c CA -0.313 56.042 56.329 0.044 0.000 2.150 378 c CB 0.726 43.287 42.510 0.085 0.000 2.361 378 c HN 1.182 nan 8.230 nan 0.000 0.535 379 G N 0.190 109.030 108.800 0.067 0.000 2.828 379 G HA2 0.444 4.405 3.960 0.003 0.000 0.244 379 G HA3 0.444 4.405 3.960 0.003 0.000 0.244 379 G C -0.062 174.902 174.900 0.107 0.000 1.365 379 G CA -0.194 44.944 45.100 0.062 0.000 1.041 379 G HN 0.744 nan 8.290 nan 0.000 0.560 380 N N 0.191 118.918 118.700 0.045 0.000 2.708 380 N HA -0.150 4.591 4.740 0.003 0.000 0.249 380 N C 0.007 175.392 175.510 -0.209 0.000 1.097 380 N CA 1.303 54.342 53.050 -0.018 0.000 0.710 380 N CB -0.549 37.992 38.487 0.090 0.000 1.032 380 N HN 0.635 nan 8.380 nan 0.000 0.551 381 D N -4.301 116.007 120.400 -0.152 0.000 3.028 381 D HA -0.231 4.410 4.640 0.003 0.000 0.207 381 D C -0.408 175.741 176.300 -0.251 0.000 1.100 381 D CA 1.089 54.967 54.000 -0.203 0.000 0.995 381 D CB -1.499 39.160 40.800 -0.235 0.000 1.108 381 D HN 0.555 nan 8.370 nan 0.000 0.421 382 W N 0.437 121.700 121.300 -0.061 0.000 2.311 382 W HA 0.378 5.040 4.660 0.003 0.000 0.310 382 W C 1.723 178.211 176.519 -0.053 0.000 1.274 382 W CA -0.937 56.375 57.345 -0.055 0.000 1.215 382 W CB 0.743 30.099 29.460 -0.174 0.000 1.227 382 W HN -0.279 nan 8.180 nan 0.000 0.523 383 V N 2.217 122.183 119.914 0.087 0.000 2.346 383 V HA -0.219 3.902 4.120 0.003 0.000 0.244 383 V C 1.211 177.343 176.094 0.065 0.000 1.037 383 V CA 0.494 62.744 62.300 -0.083 0.000 1.029 383 V CB -0.855 30.604 31.823 -0.608 0.000 0.663 383 V HN 0.865 nan 8.190 nan 0.000 0.454 384 c N 1.307 119.977 118.600 0.116 0.000 3.896 384 c HA -0.147 4.424 4.570 0.003 0.000 0.300 384 c C 1.657 175.588 174.090 -0.265 0.000 1.322 384 c CA 0.448 56.819 56.329 0.070 0.000 2.130 384 c CB -2.558 39.969 42.510 0.028 0.000 1.363 384 c HN 0.682 nan 8.230 nan 0.000 0.642 385 E N 0.480 120.406 120.200 -0.457 0.000 2.160 385 E HA -0.195 4.157 4.350 0.003 0.000 0.195 385 E C 1.955 178.288 176.600 -0.445 0.000 0.991 385 E CA 1.725 57.499 56.400 -1.044 0.000 0.810 385 E CB -0.184 29.083 29.700 -0.721 0.000 0.742 385 E HN 0.973 nan 8.360 nan 0.000 0.466 386 H N -0.006 118.952 119.070 -0.187 0.000 2.489 386 H HA 0.063 4.620 4.556 0.003 0.000 0.293 386 H C 1.363 176.773 175.328 0.136 0.000 1.066 386 H CA 1.079 57.139 56.048 0.020 0.000 1.305 386 H CB -0.058 29.625 29.762 -0.133 0.000 1.386 386 H HN 0.090 nan 8.280 nan 0.000 0.551 387 R N -0.547 119.670 120.500 -0.472 0.000 2.312 387 R HA 0.052 4.393 4.340 0.003 0.000 0.205 387 R C -0.171 176.251 176.300 0.202 0.000 0.904 387 R CA -0.403 55.561 56.100 -0.227 0.000 1.052 387 R CB 0.238 30.216 30.300 -0.537 0.000 1.014 387 R HN 0.127 nan 8.270 nan 0.000 0.503 388 W N 1.852 123.177 121.300 0.041 0.000 2.308 388 W HA 0.127 4.789 4.660 0.003 0.000 0.324 388 W C 1.526 178.119 176.519 0.123 0.000 1.387 388 W CA -1.109 56.287 57.345 0.085 0.000 1.250 388 W CB -0.052 29.477 29.460 0.115 0.000 1.257 388 W HN 0.087 nan 8.180 nan 0.000 0.554 389 R N 1.765 122.443 120.500 0.296 0.000 2.113 389 R HA -0.315 4.027 4.340 0.003 0.000 0.244 389 R C 1.726 178.145 176.300 0.199 0.000 1.142 389 R CA 2.600 58.824 56.100 0.206 0.000 0.953 389 R CB 0.018 30.387 30.300 0.114 0.000 0.860 389 R HN 0.469 nan 8.270 nan 0.000 0.438 390 Q N -0.002 119.923 119.800 0.208 0.000 2.170 390 Q HA -0.087 4.255 4.340 0.003 0.000 0.203 390 Q C 1.966 178.113 176.000 0.245 0.000 0.976 390 Q CA 1.627 57.540 55.803 0.183 0.000 0.858 390 Q CB -0.062 28.800 28.738 0.207 0.000 0.907 390 Q HN 0.490 nan 8.270 nan 0.000 0.433 391 I N -0.305 120.445 120.570 0.300 0.000 2.385 391 I HA -0.122 4.049 4.170 0.003 0.000 0.244 391 I C 2.487 178.735 176.117 0.217 0.000 1.089 391 I CA 0.510 61.955 61.300 0.241 0.000 1.410 391 I CB -0.287 37.843 38.000 0.216 0.000 1.117 391 I HN 0.142 nan 8.210 nan 0.000 0.429 392 R N 1.700 122.374 120.500 0.289 0.000 2.105 392 R HA -0.192 4.149 4.340 0.003 0.000 0.239 392 R C 1.696 178.074 176.300 0.129 0.000 1.135 392 R CA 1.832 58.105 56.100 0.289 0.000 0.967 392 R CB -0.565 29.997 30.300 0.437 0.000 0.861 392 R HN 0.349 nan 8.270 nan 0.000 0.442 393 N N 0.182 118.969 118.700 0.145 0.000 2.309 393 N HA -0.100 4.641 4.740 0.003 0.000 0.182 393 N C 1.595 177.188 175.510 0.137 0.000 1.018 393 N CA 1.124 54.254 53.050 0.134 0.000 0.876 393 N CB -0.127 38.441 38.487 0.135 0.000 0.972 393 N HN 0.226 nan 8.380 nan 0.000 0.434 394 M N -0.193 119.471 119.600 0.106 0.000 2.388 394 M HA 0.060 4.541 4.480 0.003 0.000 0.265 394 M C 1.856 178.177 176.300 0.036 0.000 1.088 394 M CA 0.385 55.732 55.300 0.079 0.000 1.134 394 M CB -0.526 32.100 32.600 0.043 0.000 1.384 394 M HN -0.109 nan 8.290 nan 0.000 0.447 395 V N 0.689 120.569 119.914 -0.056 0.000 2.358 395 V HA -0.246 3.875 4.120 0.003 0.000 0.246 395 V C 2.314 178.288 176.094 -0.199 0.000 1.047 395 V CA 1.509 63.670 62.300 -0.233 0.000 1.035 395 V CB -0.441 31.050 31.823 -0.553 0.000 0.658 395 V HN 0.330 nan 8.190 nan 0.000 0.452 396 I N -1.039 119.449 120.570 -0.138 0.000 2.252 396 I HA -0.235 3.937 4.170 0.003 0.000 0.245 396 I C 2.280 178.289 176.117 -0.180 0.000 1.102 396 I CA 1.651 62.867 61.300 -0.141 0.000 1.385 396 I CB -0.445 37.513 38.000 -0.069 0.000 1.064 396 I HN 0.305 nan 8.210 nan 0.000 0.414 397 F N 1.913 121.706 119.950 -0.260 0.000 2.065 397 F HA -0.315 4.213 4.527 0.003 0.000 0.298 397 F C 2.756 178.429 175.800 -0.212 0.000 1.112 397 F CA 1.962 59.788 58.000 -0.290 0.000 1.212 397 F CB -0.363 38.602 39.000 -0.058 0.000 0.975 397 F HN -0.145 nan 8.300 nan 0.000 0.476 398 R N 0.243 120.837 120.500 0.157 0.000 2.091 398 R HA -0.209 4.133 4.340 0.003 0.000 0.238 398 R C 2.070 178.317 176.300 -0.088 0.000 1.136 398 R CA 1.926 58.059 56.100 0.055 0.000 0.959 398 R CB -0.392 29.904 30.300 -0.007 0.000 0.856 398 R HN 0.322 nan 8.270 nan 0.000 0.437 399 N N -0.048 118.570 118.700 -0.137 0.000 2.120 399 N HA -0.135 4.606 4.740 0.003 0.000 0.188 399 N C 1.788 177.198 175.510 -0.166 0.000 1.024 399 N CA 1.364 54.329 53.050 -0.142 0.000 0.852 399 N CB -0.408 37.991 38.487 -0.146 0.000 1.003 399 N HN 0.058 nan 8.380 nan 0.000 0.424 400 V N 1.149 120.907 119.914 -0.259 0.000 2.407 400 V HA -0.138 3.984 4.120 0.003 0.000 0.248 400 V C 2.200 178.153 176.094 -0.234 0.000 1.055 400 V CA 1.589 63.722 62.300 -0.278 0.000 1.049 400 V CB -0.527 31.012 31.823 -0.473 0.000 0.662 400 V HN 0.322 nan 8.190 nan 0.000 0.455 401 V N -1.893 117.855 119.914 -0.277 0.000 3.649 401 V HA 0.209 4.331 4.120 0.003 0.000 0.275 401 V C 0.714 176.756 176.094 -0.087 0.000 1.281 401 V CA -0.012 62.169 62.300 -0.197 0.000 1.143 401 V CB -0.435 31.209 31.823 -0.299 0.000 0.892 401 V HN 0.488 nan 8.190 nan 0.000 0.441 402 D N 1.510 121.864 120.400 -0.077 0.000 2.586 402 D HA 0.336 4.977 4.640 0.003 0.000 0.234 402 D C 1.498 177.783 176.300 -0.024 0.000 1.132 402 D CA 2.204 56.180 54.000 -0.039 0.000 0.860 402 D CB 0.285 41.059 40.800 -0.044 0.000 1.159 402 D HN 0.674 nan 8.370 nan 0.000 0.490 403 G N 2.913 111.709 108.800 -0.007 0.000 2.253 403 G HA2 -0.261 3.701 3.960 0.003 0.000 0.251 403 G HA3 -0.261 3.701 3.960 0.003 0.000 0.251 403 G C 0.164 175.071 174.900 0.012 0.000 0.998 403 G CA 0.152 45.252 45.100 0.001 0.000 0.621 403 G HN 0.596 nan 8.290 nan 0.000 0.524 404 Q N 1.562 121.370 119.800 0.014 0.000 2.327 404 Q HA 0.428 4.770 4.340 0.003 0.000 0.254 404 Q C -2.149 173.889 176.000 0.062 0.000 0.952 404 Q CA -1.309 54.513 55.803 0.031 0.000 0.884 404 Q CB 1.522 30.271 28.738 0.019 0.000 1.224 404 Q HN 0.417 nan 8.270 nan 0.000 0.422 405 P HA 0.153 nan 4.420 nan 0.000 0.279 405 P C -0.712 176.685 177.300 0.160 0.000 1.252 405 P CA -0.575 62.592 63.100 0.111 0.000 0.811 405 P CB 0.495 32.253 31.700 0.098 0.000 1.035 406 F N 2.713 122.678 119.950 0.026 0.000 2.502 406 F HA 0.326 4.855 4.527 0.003 0.000 0.371 406 F C 0.231 176.103 175.800 0.120 0.000 1.083 406 F CA 0.907 58.929 58.000 0.038 0.000 1.174 406 F CB 0.024 38.942 39.000 -0.137 0.000 1.096 406 F HN 0.447 nan 8.300 nan 0.000 0.545 407 T N 1.894 116.282 114.554 -0.276 0.000 2.754 407 T HA 0.301 4.653 4.350 0.003 0.000 0.296 407 T C -0.262 174.398 174.700 -0.065 0.000 1.205 407 T CA -1.028 61.005 62.100 -0.111 0.000 1.009 407 T CB 1.381 70.277 68.868 0.047 0.000 1.368 407 T HN 0.554 nan 8.240 nan 0.000 0.509 408 N N 0.373 119.130 118.700 0.095 0.000 2.721 408 N HA -0.129 4.613 4.740 0.003 0.000 0.249 408 N C -0.351 175.319 175.510 0.267 0.000 1.072 408 N CA 0.731 53.908 53.050 0.211 0.000 0.710 408 N CB -0.903 37.745 38.487 0.267 0.000 0.993 408 N HN 0.744 nan 8.380 nan 0.000 0.547 409 W N 1.016 122.345 121.300 0.049 0.000 2.223 409 W HA 0.246 4.908 4.660 0.003 0.000 0.334 409 W C -0.318 176.355 176.519 0.258 0.000 1.334 409 W CA 0.144 57.569 57.345 0.134 0.000 1.246 409 W CB 0.171 29.721 29.460 0.150 0.000 1.184 409 W HN 0.214 nan 8.180 nan 0.000 0.563 410 Y N 5.120 125.026 120.300 -0.656 0.000 2.524 410 Y HA 0.416 4.968 4.550 0.003 0.000 0.347 410 Y C -1.489 173.983 175.900 -0.714 0.000 1.005 410 Y CA -0.842 57.022 58.100 -0.394 0.000 1.025 410 Y CB 1.550 39.951 38.460 -0.097 0.000 1.275 410 Y HN 0.527 nan 8.280 nan 0.000 0.460 411 D N 1.873 121.521 120.400 -1.254 0.000 2.717 411 D HA 0.174 4.816 4.640 0.003 0.000 0.223 411 D C -1.234 174.577 176.300 -0.815 0.000 1.240 411 D CA -0.770 52.779 54.000 -0.752 0.000 0.801 411 D CB 0.948 41.690 40.800 -0.096 0.000 1.556 411 D HN 0.462 nan 8.370 nan 0.000 0.462 412 N N 1.452 119.964 118.700 -0.313 0.000 2.235 412 N HA 0.189 4.930 4.740 0.003 0.000 0.209 412 N C 1.353 176.895 175.510 0.054 0.000 1.122 412 N CA 0.344 53.379 53.050 -0.024 0.000 0.845 412 N CB 0.425 39.068 38.487 0.260 0.000 1.004 412 N HN 1.081 nan 8.380 nan 0.000 0.499 413 G N -1.107 107.705 108.800 0.020 0.000 2.179 413 G HA2 -0.323 3.638 3.960 0.003 0.000 0.260 413 G HA3 -0.323 3.638 3.960 0.003 0.000 0.260 413 G C 0.394 175.322 174.900 0.048 0.000 0.977 413 G CA 0.706 45.846 45.100 0.066 0.000 0.641 413 G HN 0.638 nan 8.290 nan 0.000 0.533 414 S N -0.701 115.027 115.700 0.046 0.000 3.896 414 S HA 0.465 4.937 4.470 0.003 0.000 0.187 414 S C 0.874 175.420 174.600 -0.089 0.000 1.007 414 S CA 0.752 58.959 58.200 0.011 0.000 1.499 414 S CB 0.251 63.555 63.200 0.173 0.000 0.986 414 S HN 0.325 nan 8.310 nan 0.000 0.827 415 N N 0.599 119.220 118.700 -0.132 0.000 2.365 415 N HA 0.335 5.077 4.740 0.003 0.000 0.257 415 N C -1.457 173.943 175.510 -0.184 0.000 1.287 415 N CA -0.100 52.837 53.050 -0.190 0.000 0.882 415 N CB 1.172 39.519 38.487 -0.233 0.000 1.250 415 N HN 0.290 nan 8.380 nan 0.000 0.507 416 Q N 1.504 121.238 119.800 -0.110 0.000 2.357 416 Q HA 0.505 4.847 4.340 0.003 0.000 0.266 416 Q C -0.864 175.098 176.000 -0.064 0.000 1.021 416 Q CA -0.770 54.993 55.803 -0.067 0.000 0.784 416 Q CB 2.292 31.125 28.738 0.158 0.000 1.243 416 Q HN 0.125 nan 8.270 nan 0.000 0.465 417 V N -1.197 118.625 119.914 -0.153 0.000 3.078 417 V HA 1.046 5.167 4.120 0.003 0.000 0.311 417 V C -1.362 174.584 176.094 -0.247 0.000 1.138 417 V CA -0.809 61.333 62.300 -0.265 0.000 1.007 417 V CB 1.976 33.559 31.823 -0.400 0.000 1.045 417 V HN 0.748 nan 8.190 nan 0.000 0.432 418 A N 2.561 125.159 122.820 -0.371 0.000 2.606 418 A HA 1.060 5.382 4.320 0.003 0.000 0.293 418 A C -1.167 176.184 177.584 -0.388 0.000 1.082 418 A CA -0.297 51.447 52.037 -0.489 0.000 0.685 418 A CB 1.877 20.555 19.000 -0.537 0.000 1.284 418 A HN 2.398 nan 8.150 nan 0.000 0.408 419 F N -1.145 118.391 119.950 -0.689 0.000 2.719 419 F HA 0.813 5.342 4.527 0.003 0.000 0.309 419 F C -0.093 175.383 175.800 -0.540 0.000 1.138 419 F CA -0.321 57.429 58.000 -0.416 0.000 0.943 419 F CB 0.785 39.724 39.000 -0.101 0.000 1.304 419 F HN 1.055 nan 8.300 nan 0.000 0.445 420 G N 0.751 109.590 108.800 0.064 0.000 2.644 420 G HA2 0.703 4.665 3.960 0.003 0.000 0.307 420 G HA3 0.703 4.665 3.960 0.003 0.000 0.307 420 G C -1.456 173.587 174.900 0.239 0.000 1.250 420 G CA -1.305 43.932 45.100 0.228 0.000 0.996 420 G HN 0.605 nan 8.290 nan 0.000 0.489 421 R N 0.275 120.895 120.500 0.200 0.000 2.487 421 R HA 0.471 4.813 4.340 0.003 0.000 0.288 421 R C 0.775 177.123 176.300 0.080 0.000 1.394 421 R CA -0.013 56.177 56.100 0.151 0.000 1.155 421 R CB 0.377 30.758 30.300 0.134 0.000 1.156 421 R HN 1.326 nan 8.270 nan 0.000 0.553 422 G N 3.396 112.244 108.800 0.081 0.000 2.611 422 G HA2 -0.431 3.531 3.960 0.003 0.000 0.301 422 G HA3 -0.431 3.531 3.960 0.003 0.000 0.301 422 G C 0.332 175.264 174.900 0.053 0.000 1.233 422 G CA 0.634 45.768 45.100 0.056 0.000 0.993 422 G HN 0.633 nan 8.290 nan 0.000 0.553 423 N N 0.637 119.357 118.700 0.034 0.000 2.273 423 N HA 0.178 4.920 4.740 0.003 0.000 0.231 423 N C 1.377 176.901 175.510 0.024 0.000 1.134 423 N CA 0.150 53.217 53.050 0.029 0.000 0.856 423 N CB 0.413 38.917 38.487 0.028 0.000 1.068 423 N HN 0.543 nan 8.380 nan 0.000 0.510 424 R N -0.548 119.954 120.500 0.004 0.000 2.373 424 R HA 0.365 4.706 4.340 0.003 0.000 0.221 424 R C 0.335 176.583 176.300 -0.087 0.000 0.893 424 R CA 0.400 56.482 56.100 -0.030 0.000 1.049 424 R CB 1.160 31.416 30.300 -0.073 0.000 1.119 424 R HN 0.295 nan 8.270 nan 0.000 0.535 425 G N 0.427 109.187 108.800 -0.067 0.000 2.632 425 G HA2 0.491 4.452 3.960 0.003 0.000 0.292 425 G HA3 0.491 4.452 3.960 0.003 0.000 0.292 425 G C -2.085 172.940 174.900 0.208 0.000 1.465 425 G CA -0.472 44.571 45.100 -0.095 0.000 0.824 425 G HN 0.001 nan 8.290 nan 0.000 0.509 426 F N 0.410 120.433 119.950 0.122 0.000 2.641 426 F HA 0.826 5.355 4.527 0.003 0.000 0.308 426 F C -1.195 174.536 175.800 -0.115 0.000 1.105 426 F CA -0.950 57.033 58.000 -0.028 0.000 0.964 426 F CB 2.051 40.991 39.000 -0.100 0.000 1.294 426 F HN 0.550 nan 8.300 nan 0.000 0.442 427 I N 5.054 125.022 120.570 -1.005 0.000 2.802 427 I HA 0.737 4.908 4.170 0.003 0.000 0.298 427 I C -1.853 173.536 176.117 -1.212 0.000 1.176 427 I CA -0.772 59.948 61.300 -0.966 0.000 1.025 427 I CB 2.121 39.531 38.000 -0.983 0.000 1.243 427 I HN 0.394 nan 8.210 nan 0.000 0.424 428 V N 6.506 125.787 119.914 -1.054 0.000 2.709 428 V HA 0.545 4.666 4.120 0.003 0.000 0.308 428 V C -1.140 174.404 176.094 -0.917 0.000 1.062 428 V CA -0.527 61.197 62.300 -0.960 0.000 0.901 428 V CB 1.824 33.024 31.823 -1.038 0.000 1.003 428 V HN 0.471 nan 8.190 nan 0.000 0.425 429 F N 2.350 122.009 119.950 -0.484 0.000 2.551 429 F HA 0.595 5.124 4.527 0.003 0.000 0.316 429 F C 0.107 175.669 175.800 -0.398 0.000 1.089 429 F CA -0.681 57.119 58.000 -0.333 0.000 0.915 429 F CB 2.003 40.836 39.000 -0.278 0.000 1.186 429 F HN 0.464 nan 8.300 nan 0.000 0.456 430 N N 1.830 120.478 118.700 -0.088 0.000 2.573 430 N HA 0.202 4.944 4.740 0.003 0.000 0.262 430 N C -0.853 174.588 175.510 -0.114 0.000 1.029 430 N CA -0.260 52.703 53.050 -0.145 0.000 0.882 430 N CB 0.572 38.995 38.487 -0.106 0.000 1.204 430 N HN 0.580 nan 8.380 nan 0.000 0.519 431 N N 1.922 120.519 118.700 -0.171 0.000 2.282 431 N HA 0.181 4.923 4.740 0.003 0.000 0.240 431 N C -1.126 174.230 175.510 -0.256 0.000 1.182 431 N CA -0.182 52.760 53.050 -0.181 0.000 0.874 431 N CB 0.362 38.735 38.487 -0.190 0.000 1.126 431 N HN 0.480 nan 8.380 nan 0.000 0.516 432 D N -0.614 119.546 120.400 -0.400 0.000 2.326 432 D HA 0.163 4.805 4.640 0.003 0.000 0.251 432 D C -0.077 175.926 176.300 -0.494 0.000 1.023 432 D CA -0.251 53.345 54.000 -0.673 0.000 0.966 432 D CB 1.043 40.930 40.800 -1.521 0.000 1.156 432 D HN 0.061 nan 8.370 nan 0.000 0.494 433 D N 0.618 120.811 120.400 -0.345 0.000 2.344 433 D HA 0.101 4.743 4.640 0.003 0.000 0.242 433 D C -0.044 176.407 176.300 0.251 0.000 1.159 433 D CA 0.127 54.149 54.000 0.037 0.000 0.859 433 D CB -0.075 40.828 40.800 0.171 0.000 0.925 433 D HN 0.323 nan 8.370 nan 0.000 0.510 434 W N -1.243 120.093 121.300 0.060 0.000 3.075 434 W HA 0.521 5.182 4.660 0.003 0.000 0.334 434 W C -0.628 175.946 176.519 0.092 0.000 1.243 434 W CA -1.012 56.372 57.345 0.066 0.000 1.170 434 W CB 0.098 29.593 29.460 0.059 0.000 1.452 434 W HN -0.431 nan 8.180 nan 0.000 0.572 435 S N 1.386 117.272 115.700 0.311 0.000 2.585 435 S HA 0.408 4.880 4.470 0.003 0.000 0.273 435 S C -1.141 173.627 174.600 0.281 0.000 1.339 435 S CA -0.351 57.980 58.200 0.218 0.000 1.028 435 S CB 0.450 63.758 63.200 0.181 0.000 0.906 435 S HN 0.408 nan 8.310 nan 0.000 0.528 436 F N 2.042 122.037 119.950 0.075 0.000 2.444 436 F HA 0.568 5.097 4.527 0.003 0.000 0.342 436 F C 0.051 175.885 175.800 0.058 0.000 1.121 436 F CA -0.236 57.802 58.000 0.064 0.000 0.997 436 F CB 1.231 40.230 39.000 -0.003 0.000 1.130 436 F HN 0.445 nan 8.300 nan 0.000 0.454 437 S N 7.880 123.242 115.700 -0.562 0.000 2.446 437 S HA 0.626 5.098 4.470 0.003 0.000 0.230 437 S C -2.187 172.094 174.600 -0.532 0.000 1.051 437 S CA -0.477 57.509 58.200 -0.356 0.000 1.113 437 S CB 0.277 63.481 63.200 0.006 0.000 1.184 437 S HN 0.816 nan 8.310 nan 0.000 0.435 438 L N 3.092 123.818 121.223 -0.829 0.000 2.518 438 L HA 0.704 5.046 4.340 0.003 0.000 0.257 438 L C -0.593 176.121 176.870 -0.261 0.000 0.980 438 L CA -0.002 54.531 54.840 -0.513 0.000 0.837 438 L CB 2.273 43.845 42.059 -0.811 0.000 1.410 438 L HN 0.496 nan 8.230 nan 0.000 0.410 439 T N 3.932 118.467 114.554 -0.030 0.000 2.744 439 T HA 0.676 5.028 4.350 0.003 0.000 0.291 439 T C -0.431 174.283 174.700 0.024 0.000 0.957 439 T CA -0.076 62.062 62.100 0.064 0.000 1.002 439 T CB 0.125 69.051 68.868 0.097 0.000 0.919 439 T HN 0.365 nan 8.240 nan 0.000 0.468 440 L N 2.445 123.724 121.223 0.094 0.000 2.301 440 L HA 0.581 4.923 4.340 0.003 0.000 0.264 440 L C -0.134 176.717 176.870 -0.032 0.000 1.016 440 L CA -1.360 53.506 54.840 0.043 0.000 0.821 440 L CB 1.869 43.992 42.059 0.106 0.000 1.346 440 L HN 0.355 nan 8.230 nan 0.000 0.429 441 Q N 0.427 120.195 119.800 -0.054 0.000 2.314 441 Q HA 0.187 4.529 4.340 0.003 0.000 0.257 441 Q C 0.413 176.206 176.000 -0.345 0.000 0.975 441 Q CA 0.104 55.841 55.803 -0.109 0.000 0.933 441 Q CB 1.291 30.020 28.738 -0.015 0.000 1.195 441 Q HN 0.695 nan 8.270 nan 0.000 0.426 442 T N 0.133 114.381 114.554 -0.509 0.000 3.014 442 T HA 0.283 4.634 4.350 0.003 0.000 0.250 442 T C 1.235 175.705 174.700 -0.384 0.000 1.060 442 T CA 0.434 61.936 62.100 -0.996 0.000 1.040 442 T CB -0.002 68.247 68.868 -1.031 0.000 0.971 442 T HN 0.969 nan 8.240 nan 0.000 0.497 443 G N 1.133 109.825 108.800 -0.180 0.000 2.168 443 G HA2 -0.181 3.780 3.960 0.003 0.000 0.263 443 G HA3 -0.181 3.780 3.960 0.003 0.000 0.263 443 G C -0.249 174.621 174.900 -0.051 0.000 0.977 443 G CA 0.363 45.429 45.100 -0.056 0.000 0.659 443 G HN 0.584 nan 8.290 nan 0.000 0.533 444 L N 1.100 122.259 121.223 -0.107 0.000 2.344 444 L HA 0.644 4.986 4.340 0.003 0.000 0.272 444 L C -1.788 175.087 176.870 0.009 0.000 1.035 444 L CA -2.320 52.479 54.840 -0.067 0.000 0.807 444 L CB 1.075 42.995 42.059 -0.232 0.000 1.237 444 L HN -0.146 nan 8.230 nan 0.000 0.442 445 P HA 0.185 nan 4.420 nan 0.000 0.268 445 P C -0.852 176.555 177.300 0.178 0.000 1.205 445 P CA -0.489 62.679 63.100 0.113 0.000 0.771 445 P CB 0.447 32.211 31.700 0.107 0.000 0.858 446 A N 2.379 125.264 122.820 0.108 0.000 2.555 446 A HA 0.485 4.807 4.320 0.003 0.000 0.233 446 A C 0.867 178.519 177.584 0.114 0.000 1.060 446 A CA 1.242 53.347 52.037 0.113 0.000 0.759 446 A CB -0.960 18.074 19.000 0.057 0.000 0.995 446 A HN 0.813 nan 8.150 nan 0.000 0.506 447 G N -0.227 108.650 108.800 0.128 0.000 2.356 447 G HA2 0.459 4.421 3.960 0.003 0.000 0.300 447 G HA3 0.459 4.421 3.960 0.003 0.000 0.300 447 G C -0.792 174.112 174.900 0.005 0.000 1.331 447 G CA -0.188 44.899 45.100 -0.022 0.000 0.905 447 G HN 1.005 nan 8.290 nan 0.000 0.587 448 T N 0.875 115.329 114.554 -0.167 0.000 2.767 448 T HA 0.638 4.989 4.350 0.003 0.000 0.284 448 T C -1.240 173.270 174.700 -0.317 0.000 0.973 448 T CA 0.103 62.058 62.100 -0.242 0.000 0.996 448 T CB 0.802 69.523 68.868 -0.244 0.000 0.927 448 T HN 0.379 nan 8.240 nan 0.000 0.456 449 Y N 0.625 120.764 120.300 -0.269 0.000 2.409 449 Y HA 0.412 4.964 4.550 0.003 0.000 0.343 449 Y C 0.440 176.214 175.900 -0.210 0.000 0.973 449 Y CA -1.189 56.792 58.100 -0.198 0.000 1.064 449 Y CB 1.019 39.391 38.460 -0.146 0.000 1.207 449 Y HN 0.610 nan 8.280 nan 0.000 0.452 450 c N 2.202 120.775 118.600 -0.044 0.000 2.593 450 c HA 0.152 4.724 4.570 0.003 0.000 0.409 450 c C 0.434 174.496 174.090 -0.046 0.000 1.304 450 c CA -0.678 55.610 56.329 -0.069 0.000 2.007 450 c CB -0.408 42.056 42.510 -0.076 0.000 2.614 450 c HN 0.797 nan 8.230 nan 0.000 0.585 451 D N 1.468 121.839 120.400 -0.049 0.000 2.343 451 D HA 0.170 4.812 4.640 0.003 0.000 0.255 451 D C 0.966 177.231 176.300 -0.058 0.000 1.187 451 D CA -0.348 53.625 54.000 -0.045 0.000 0.875 451 D CB 0.941 41.708 40.800 -0.054 0.000 1.136 451 D HN 0.431 nan 8.370 nan 0.000 0.469 452 V N 2.522 122.411 119.914 -0.042 0.000 3.573 452 V HA 0.010 4.132 4.120 0.003 0.000 0.270 452 V C 1.446 177.509 176.094 -0.052 0.000 1.221 452 V CA 0.308 62.601 62.300 -0.011 0.000 1.163 452 V CB -0.700 31.177 31.823 0.090 0.000 0.847 452 V HN 0.530 nan 8.190 nan 0.000 0.468 453 I N 2.119 122.595 120.570 -0.157 0.000 2.494 453 I HA -0.014 4.157 4.170 0.003 0.000 0.250 453 I C 2.703 178.700 176.117 -0.199 0.000 1.112 453 I CA 1.883 63.014 61.300 -0.282 0.000 1.438 453 I CB -1.045 36.556 38.000 -0.665 0.000 1.111 453 I HN 0.592 nan 8.210 nan 0.000 0.431 454 S N -0.277 115.324 115.700 -0.165 0.000 2.478 454 S HA 0.291 4.762 4.470 0.003 0.000 0.222 454 S C 1.060 175.623 174.600 -0.062 0.000 1.008 454 S CA 0.420 58.555 58.200 -0.108 0.000 0.928 454 S CB 0.098 63.241 63.200 -0.096 0.000 0.781 454 S HN 0.423 nan 8.310 nan 0.000 0.518 455 G N -0.237 108.533 108.800 -0.049 0.000 2.772 455 G HA2 0.552 4.513 3.960 0.003 0.000 0.284 455 G HA3 0.552 4.513 3.960 0.003 0.000 0.284 455 G C -2.241 172.653 174.900 -0.010 0.000 1.217 455 G CA -0.582 44.504 45.100 -0.024 0.000 0.831 455 G HN 0.205 nan 8.290 nan 0.000 0.523 456 D N -0.307 120.089 120.400 -0.007 0.000 2.596 456 D HA 0.305 4.947 4.640 0.003 0.000 0.234 456 D C -1.011 175.281 176.300 -0.013 0.000 1.181 456 D CA -0.553 53.449 54.000 0.002 0.000 0.856 456 D CB 2.863 43.675 40.800 0.020 0.000 1.498 456 D HN 0.399 nan 8.370 nan 0.000 0.446 457 K N 1.949 122.340 120.400 -0.016 0.000 2.262 457 K HA 0.449 4.771 4.320 0.003 0.000 0.282 457 K C -0.977 175.613 176.600 -0.015 0.000 1.066 457 K CA -0.202 56.067 56.287 -0.030 0.000 0.901 457 K CB 0.259 32.730 32.500 -0.047 0.000 1.089 457 K HN 0.384 nan 8.250 nan 0.000 0.476 458 I N 3.723 124.283 120.570 -0.017 0.000 2.468 458 I HA 0.125 4.297 4.170 0.003 0.000 0.285 458 I C -0.696 175.413 176.117 -0.014 0.000 1.039 458 I CA -1.069 60.225 61.300 -0.009 0.000 1.074 458 I CB 1.618 39.618 38.000 -0.001 0.000 1.228 458 I HN 0.771 nan 8.210 nan 0.000 0.436 459 N N 4.856 123.548 118.700 -0.013 0.000 2.652 459 N HA -0.198 4.544 4.740 0.003 0.000 0.281 459 N C 0.989 176.487 175.510 -0.020 0.000 1.084 459 N CA 1.137 54.178 53.050 -0.015 0.000 0.775 459 N CB -0.437 38.045 38.487 -0.009 0.000 0.923 459 N HN 1.177 nan 8.380 nan 0.000 0.558 460 G N -1.068 107.715 108.800 -0.028 0.000 2.166 460 G HA2 -0.380 3.581 3.960 0.003 0.000 0.260 460 G HA3 -0.380 3.581 3.960 0.003 0.000 0.260 460 G C 0.075 174.952 174.900 -0.037 0.000 0.986 460 G CA 0.622 45.701 45.100 -0.035 0.000 0.683 460 G HN 0.784 nan 8.290 nan 0.000 0.527 461 N N -1.637 117.042 118.700 -0.036 0.000 2.972 461 N HA 0.638 5.380 4.740 0.003 0.000 0.262 461 N C -0.862 174.624 175.510 -0.039 0.000 1.478 461 N CA 0.020 53.049 53.050 -0.035 0.000 0.841 461 N CB 1.055 39.529 38.487 -0.021 0.000 1.512 461 N HN 0.208 nan 8.380 nan 0.000 0.548 462 c N 0.170 118.747 118.600 -0.039 0.000 2.382 462 c HA 0.526 5.097 4.570 0.003 0.000 0.327 462 c C 1.659 175.734 174.090 -0.026 0.000 1.250 462 c CA -0.448 55.857 56.329 -0.040 0.000 1.707 462 c CB 0.807 43.282 42.510 -0.058 0.000 2.272 462 c HN 0.815 nan 8.230 nan 0.000 0.506 463 T N -1.063 113.478 114.554 -0.021 0.000 3.081 463 T HA 0.322 4.673 4.350 0.003 0.000 0.250 463 T C 0.799 175.488 174.700 -0.017 0.000 1.100 463 T CA 0.622 62.714 62.100 -0.014 0.000 1.038 463 T CB 0.186 69.050 68.868 -0.006 0.000 0.962 463 T HN 0.868 nan 8.240 nan 0.000 0.516 464 G N 0.979 109.764 108.800 -0.026 0.000 3.264 464 G HA2 0.664 4.626 3.960 0.003 0.000 0.168 464 G HA3 0.664 4.626 3.960 0.003 0.000 0.168 464 G C -0.781 174.100 174.900 -0.031 0.000 1.145 464 G CA -1.271 43.811 45.100 -0.030 0.000 0.855 464 G HN 0.394 nan 8.290 nan 0.000 0.629 465 I N 0.923 121.471 120.570 -0.037 0.000 2.634 465 I HA 0.204 4.375 4.170 0.003 0.000 0.284 465 I C 0.205 176.282 176.117 -0.065 0.000 1.124 465 I CA 0.334 61.614 61.300 -0.034 0.000 1.417 465 I CB 0.979 38.964 38.000 -0.025 0.000 1.396 465 I HN 0.118 nan 8.210 nan 0.000 0.571 466 K N 6.136 126.481 120.400 -0.091 0.000 2.221 466 K HA 0.592 4.913 4.320 0.003 0.000 0.258 466 K C -1.035 175.367 176.600 -0.330 0.000 0.944 466 K CA -0.718 55.432 56.287 -0.229 0.000 0.823 466 K CB 1.778 34.103 32.500 -0.292 0.000 1.113 466 K HN 0.348 nan 8.250 nan 0.000 0.431 467 I N 3.359 123.700 120.570 -0.383 0.000 2.441 467 I HA 0.254 4.426 4.170 0.003 0.000 0.295 467 I C -0.747 175.086 176.117 -0.474 0.000 0.994 467 I CA -0.807 60.284 61.300 -0.349 0.000 1.144 467 I CB 1.137 38.993 38.000 -0.240 0.000 1.314 467 I HN 0.539 nan 8.210 nan 0.000 0.445 468 Y N 4.625 124.874 120.300 -0.085 0.000 2.369 468 Y HA 0.413 4.964 4.550 0.003 0.000 0.337 468 Y C 0.227 176.096 175.900 -0.052 0.000 0.961 468 Y CA -0.799 57.281 58.100 -0.033 0.000 1.186 468 Y CB 1.539 39.969 38.460 -0.050 0.000 1.139 468 Y HN 0.174 nan 8.280 nan 0.000 0.494 469 V N 4.214 124.202 119.914 0.123 0.000 2.407 469 V HA 0.290 4.412 4.120 0.003 0.000 0.278 469 V C 0.259 176.397 176.094 0.073 0.000 1.037 469 V CA -0.724 61.608 62.300 0.053 0.000 0.900 469 V CB 1.078 32.931 31.823 0.048 0.000 0.983 469 V HN 0.902 nan 8.190 nan 0.000 0.459 470 S N 2.926 118.644 115.700 0.030 0.000 2.661 470 S HA 0.186 4.658 4.470 0.003 0.000 0.265 470 S C 0.851 175.463 174.600 0.020 0.000 1.225 470 S CA -0.559 57.656 58.200 0.025 0.000 0.986 470 S CB 0.673 63.877 63.200 0.007 0.000 1.008 470 S HN 0.687 nan 8.310 nan 0.000 0.565 471 D N 1.161 121.570 120.400 0.015 0.000 2.221 471 D HA -0.115 4.527 4.640 0.003 0.000 0.204 471 D C 0.971 177.275 176.300 0.008 0.000 0.982 471 D CA 1.421 55.429 54.000 0.013 0.000 0.857 471 D CB -0.270 40.535 40.800 0.008 0.000 0.934 471 D HN 0.823 nan 8.370 nan 0.000 0.475 472 D N -1.001 119.400 120.400 0.001 0.000 2.358 472 D HA 0.100 4.742 4.640 0.003 0.000 0.224 472 D C 1.351 177.641 176.300 -0.016 0.000 1.123 472 D CA 0.440 54.438 54.000 -0.003 0.000 0.833 472 D CB 0.015 40.815 40.800 -0.001 0.000 0.946 472 D HN 0.156 nan 8.370 nan 0.000 0.505 473 G N 0.761 109.547 108.800 -0.023 0.000 2.155 473 G HA2 -0.276 3.686 3.960 0.003 0.000 0.257 473 G HA3 -0.276 3.686 3.960 0.003 0.000 0.257 473 G C 0.151 174.994 174.900 -0.095 0.000 0.983 473 G CA 0.137 45.201 45.100 -0.061 0.000 0.676 473 G HN 0.366 nan 8.290 nan 0.000 0.528 474 K N 0.193 120.558 120.400 -0.059 0.000 2.118 474 K HA 0.821 5.143 4.320 0.003 0.000 0.267 474 K C 0.132 176.693 176.600 -0.065 0.000 0.991 474 K CA 0.267 56.518 56.287 -0.059 0.000 0.916 474 K CB 2.023 34.509 32.500 -0.023 0.000 1.041 474 K HN 0.982 nan 8.250 nan 0.000 0.455 475 A N 1.506 124.281 122.820 -0.075 0.000 2.574 475 A HA 0.366 4.688 4.320 0.003 0.000 0.297 475 A C -1.615 175.853 177.584 -0.193 0.000 1.062 475 A CA -0.726 51.208 52.037 -0.172 0.000 0.686 475 A CB 0.979 19.775 19.000 -0.341 0.000 1.285 475 A HN 0.833 nan 8.150 nan 0.000 0.403 476 H N 0.288 119.173 119.070 -0.307 0.000 2.487 476 H HA 0.722 5.280 4.556 0.003 0.000 0.333 476 H C -1.559 173.502 175.328 -0.446 0.000 1.114 476 H CA -0.071 55.849 56.048 -0.213 0.000 1.310 476 H CB 0.540 30.234 29.762 -0.114 0.000 1.462 476 H HN 0.426 nan 8.280 nan 0.000 0.516 477 F N 2.090 121.730 119.950 -0.515 0.000 2.547 477 F HA 0.411 4.940 4.527 0.003 0.000 0.316 477 F C -0.426 175.215 175.800 -0.265 0.000 1.121 477 F CA -0.676 57.216 58.000 -0.179 0.000 0.911 477 F CB 2.178 41.267 39.000 0.149 0.000 1.179 477 F HN 0.416 nan 8.300 nan 0.000 0.443 478 S N 4.386 120.173 115.700 0.144 0.000 2.561 478 S HA 0.792 5.264 4.470 0.003 0.000 0.303 478 S C -0.835 173.894 174.600 0.215 0.000 1.110 478 S CA -0.557 57.746 58.200 0.171 0.000 1.034 478 S CB 1.235 64.546 63.200 0.184 0.000 1.010 478 S HN 0.448 nan 8.310 nan 0.000 0.482 479 I N 1.999 122.716 120.570 0.246 0.000 2.534 479 I HA 0.322 4.494 4.170 0.003 0.000 0.286 479 I C 0.004 176.203 176.117 0.136 0.000 1.094 479 I CA -0.430 60.966 61.300 0.160 0.000 1.055 479 I CB 2.116 40.178 38.000 0.104 0.000 1.225 479 I HN 0.575 nan 8.210 nan 0.000 0.435 480 S N 4.301 120.057 115.700 0.093 0.000 2.580 480 S HA 0.133 4.604 4.470 0.003 0.000 0.274 480 S C 1.359 175.993 174.600 0.057 0.000 1.329 480 S CA -0.514 57.735 58.200 0.082 0.000 1.036 480 S CB 0.651 63.891 63.200 0.067 0.000 0.919 480 S HN 0.764 nan 8.310 nan 0.000 0.515 481 N N 2.426 121.157 118.700 0.053 0.000 2.453 481 N HA -0.110 4.631 4.740 0.003 0.000 0.183 481 N C 1.084 176.610 175.510 0.026 0.000 1.041 481 N CA 1.123 54.184 53.050 0.018 0.000 0.900 481 N CB -0.481 38.011 38.487 0.009 0.000 0.961 481 N HN 0.563 nan 8.380 nan 0.000 0.443 482 S N -1.170 114.553 115.700 0.039 0.000 2.582 482 S HA 0.524 4.996 4.470 0.003 0.000 0.234 482 S C 0.705 175.322 174.600 0.029 0.000 0.961 482 S CA -0.574 57.646 58.200 0.033 0.000 0.953 482 S CB -0.132 63.090 63.200 0.037 0.000 0.800 482 S HN 0.498 nan 8.310 nan 0.000 0.471 483 A N 1.605 124.443 122.820 0.030 0.000 2.445 483 A HA 0.305 4.627 4.320 0.003 0.000 0.242 483 A C 1.384 178.981 177.584 0.022 0.000 1.075 483 A CA -0.321 51.729 52.037 0.022 0.000 0.777 483 A CB 0.183 19.195 19.000 0.021 0.000 1.013 483 A HN 0.397 nan 8.150 nan 0.000 0.493 484 E N 0.525 120.730 120.200 0.008 0.000 2.058 484 E HA -0.133 4.218 4.350 0.003 0.000 0.194 484 E C -0.438 176.180 176.600 0.030 0.000 0.997 484 E CA 1.246 57.650 56.400 0.007 0.000 0.801 484 E CB 0.062 29.752 29.700 -0.016 0.000 0.746 484 E HN 0.658 nan 8.360 nan 0.000 0.450 485 D N 0.603 121.009 120.400 0.010 0.000 2.440 485 D HA 0.140 4.782 4.640 0.003 0.000 0.252 485 D C -2.261 174.062 176.300 0.037 0.000 1.180 485 D CA -1.439 52.581 54.000 0.033 0.000 0.894 485 D CB 1.721 42.427 40.800 -0.158 0.000 1.111 485 D HN 0.008 nan 8.370 nan 0.000 0.544 486 P HA 0.139 nan 4.420 nan 0.000 0.226 486 P C -0.858 176.544 177.300 0.170 0.000 1.758 486 P CA -0.264 62.905 63.100 0.115 0.000 0.896 486 P CB -0.830 30.918 31.700 0.080 0.000 1.784 487 F N -1.201 118.644 119.950 -0.175 0.000 2.665 487 F HA 0.660 5.189 4.527 0.003 0.000 0.308 487 F C -1.771 173.831 175.800 -0.329 0.000 1.112 487 F CA -1.919 55.849 58.000 -0.386 0.000 0.972 487 F CB 0.836 39.518 39.000 -0.532 0.000 1.295 487 F HN -0.286 nan 8.300 nan 0.000 0.440 488 I N 2.350 122.692 120.570 -0.379 0.000 2.647 488 I HA 0.829 5.001 4.170 0.003 0.000 0.295 488 I C -0.855 175.075 176.117 -0.311 0.000 1.078 488 I CA -1.230 59.893 61.300 -0.295 0.000 1.048 488 I CB 2.168 40.137 38.000 -0.053 0.000 1.239 488 I HN 1.031 nan 8.210 nan 0.000 0.421 489 A N 7.071 129.771 122.820 -0.200 0.000 2.427 489 A HA 0.885 5.207 4.320 0.003 0.000 0.298 489 A C -0.961 176.673 177.584 0.084 0.000 1.036 489 A CA -0.475 51.499 52.037 -0.104 0.000 0.701 489 A CB 1.404 20.264 19.000 -0.234 0.000 1.250 489 A HN 0.721 nan 8.150 nan 0.000 0.412 490 I N 0.137 120.826 120.570 0.198 0.000 2.730 490 I HA 0.954 5.125 4.170 0.003 0.000 0.298 490 I C -0.653 175.562 176.117 0.163 0.000 1.089 490 I CA -0.883 60.481 61.300 0.107 0.000 1.041 490 I CB 2.378 40.374 38.000 -0.006 0.000 1.235 490 I HN 0.948 nan 8.210 nan 0.000 0.423 491 H N 2.931 122.094 119.070 0.154 0.000 2.960 491 H HA 0.733 5.290 4.556 0.003 0.000 0.323 491 H C 0.357 175.787 175.328 0.169 0.000 1.326 491 H CA -0.379 55.677 56.048 0.013 0.000 1.124 491 H CB 1.162 30.781 29.762 -0.238 0.000 1.853 491 H HN 0.652 nan 8.280 nan 0.000 0.536 492 A N 0.096 123.094 122.820 0.297 0.000 1.986 492 A HA -0.184 4.138 4.320 0.003 0.000 0.220 492 A C 1.492 179.182 177.584 0.177 0.000 1.171 492 A CA 1.936 54.114 52.037 0.235 0.000 0.640 492 A CB -0.627 18.443 19.000 0.116 0.000 0.811 492 A HN 0.707 nan 8.150 nan 0.000 0.451 493 E N -0.207 120.188 120.200 0.325 0.000 2.479 493 E HA 0.006 4.357 4.350 0.003 0.000 0.193 493 E C 1.537 178.162 176.600 0.041 0.000 1.049 493 E CA 0.836 57.351 56.400 0.192 0.000 0.870 493 E CB 0.014 29.860 29.700 0.244 0.000 0.944 493 E HN 0.741 nan 8.360 nan 0.000 0.492 494 S N -0.468 115.121 115.700 -0.184 0.000 2.539 494 S HA 0.142 4.613 4.470 0.003 0.000 0.221 494 S C 0.826 175.323 174.600 -0.171 0.000 0.987 494 S CA -0.374 57.684 58.200 -0.237 0.000 0.929 494 S CB 0.348 63.297 63.200 -0.419 0.000 0.832 494 S HN -0.071 nan 8.310 nan 0.000 0.492 495 K N 1.827 122.083 120.400 -0.240 0.000 2.298 495 K HA 0.345 4.667 4.320 0.003 0.000 0.280 495 K C -0.238 176.162 176.600 -0.334 0.000 1.032 495 K CA -0.405 55.547 56.287 -0.560 0.000 0.958 495 K CB 0.477 32.485 32.500 -0.821 0.000 0.978 495 K HN 0.332 nan 8.250 nan 0.000 0.472 496 L N 0.000 121.035 121.223 -0.313 0.000 2.949 496 L HA 0.000 4.342 4.340 0.003 0.000 0.249 496 L CA 0.000 54.726 54.840 -0.190 0.000 0.813 496 L CB 0.000 41.968 42.059 -0.152 0.000 0.961 496 L HN 0.000 nan 8.230 nan 0.000 0.502