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 1z32_1_X DATA FIRST_RESID 2 DATA SEQUENCE YSSNTQQGRT SIVHLFEWRW VDIALEcERY LAPKGFGGVQ VSPPNENVAI DATA SEQUENCE HNPFRPWWER YQPVSYKLcT RSGNEDEFRN MVTRcNNVGV RIYVDAVINH DATA SEQUENCE MCGNAVSAGT SSTcGSYFNP GSRDFPAVPY SGWDFNDGKc KTGSGDIENM DATA SEQUENCE NDATQVRDcR LSGLLDLALG KDYVRSKIAE YMNHLIDIGV AGFRIDASKH DATA SEQUENCE MWPGDIKAIL DKLHNLNSNW FPEGSKPFIY QEVIDLGGEP IKSSDYFGNG DATA SEQUENCE RVTEFKYGAK LGTVIRKWNG EKMSYLKNWG EGWGFMPSDR ALVFVDNHDN DATA SEQUENCE QRGHGAGGAS ILTFWDARLY KMAVGFMLAH PYGFTRVMSS YRWPRYFENG DATA SEQUENCE KDVNDWVGPP NDNGVTKEVT INPDTTcGND WVcEHRWRQI RNMVNFRNVV DATA SEQUENCE DGQPFTNWYD NGSNQVAFGR GNRGFIVFNN DDWTFSLTLQ 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 0.000 175.985 175.900 0.142 0.000 1.272 2 Y CA 0.000 58.197 58.100 0.162 0.000 1.940 2 Y CB 0.000 38.493 38.460 0.054 0.000 1.050 3 S N 1.578 117.370 115.700 0.153 0.000 2.523 3 S HA 0.219 4.692 4.470 0.004 0.000 0.275 3 S C 1.270 175.626 174.600 -0.407 0.000 1.281 3 S CA 0.288 58.438 58.200 -0.082 0.000 1.050 3 S CB 1.297 64.487 63.200 -0.016 0.000 0.937 3 S HN 0.433 nan 8.310 nan 0.000 0.492 4 S N 2.767 117.927 115.700 -0.900 0.000 2.447 4 S HA -0.113 4.359 4.470 0.004 0.000 0.233 4 S C 0.734 175.089 174.600 -0.407 0.000 1.006 4 S CA 0.584 57.907 58.200 -1.461 0.000 0.957 4 S CB -0.416 61.896 63.200 -1.480 0.000 0.773 4 S HN 0.790 nan 8.310 nan 0.000 0.507 5 N N 1.531 120.134 118.700 -0.162 0.000 2.800 5 N HA -0.135 4.608 4.740 0.004 0.000 0.250 5 N C 0.043 175.649 175.510 0.159 0.000 1.078 5 N CA 1.389 54.478 53.050 0.065 0.000 0.804 5 N CB -2.518 36.006 38.487 0.061 0.000 1.135 5 N HN 0.880 nan 8.380 nan 0.000 0.565 6 T N -1.992 112.610 114.554 0.081 0.000 2.813 6 T HA 0.249 4.601 4.350 0.004 0.000 0.297 6 T C 0.648 175.393 174.700 0.075 0.000 1.036 6 T CA -0.454 61.716 62.100 0.116 0.000 1.044 6 T CB 1.549 70.501 68.868 0.139 0.000 0.993 6 T HN 0.071 nan 8.240 nan 0.000 0.535 7 Q N 0.803 120.634 119.800 0.052 0.000 2.395 7 Q HA 0.087 4.429 4.340 0.004 0.000 0.271 7 Q C 0.120 176.133 176.000 0.022 0.000 1.026 7 Q CA -0.304 55.514 55.803 0.025 0.000 0.900 7 Q CB 0.456 29.198 28.738 0.006 0.000 1.266 7 Q HN 0.622 nan 8.270 nan 0.000 0.430 8 Q N 0.170 119.977 119.800 0.013 0.000 2.263 8 Q HA 0.160 4.503 4.340 0.004 0.000 0.289 8 Q C 0.585 176.581 176.000 -0.007 0.000 1.061 8 Q CA 1.653 57.459 55.803 0.005 0.000 0.927 8 Q CB 0.037 28.776 28.738 0.003 0.000 1.154 8 Q HN 0.836 nan 8.270 nan 0.000 0.378 9 G N 3.663 112.453 108.800 -0.016 0.000 2.176 9 G HA2 -0.238 3.725 3.960 0.004 0.000 0.232 9 G HA3 -0.238 3.725 3.960 0.004 0.000 0.232 9 G C -0.218 174.656 174.900 -0.044 0.000 0.986 9 G CA 0.035 45.115 45.100 -0.034 0.000 0.643 9 G HN 0.563 nan 8.290 nan 0.000 0.522 10 R N -0.136 120.349 120.500 -0.025 0.000 2.534 10 R HA 0.646 4.988 4.340 0.004 0.000 0.301 10 R C 0.751 177.034 176.300 -0.027 0.000 0.961 10 R CA 0.030 56.112 56.100 -0.031 0.000 0.871 10 R CB 1.537 31.845 30.300 0.012 0.000 1.170 10 R HN 0.307 nan 8.270 nan 0.000 0.446 11 T N -3.149 111.341 114.554 -0.108 0.000 3.130 11 T HA 0.233 4.586 4.350 0.004 0.000 0.288 11 T C 0.259 174.644 174.700 -0.526 0.000 0.936 11 T CA -0.244 61.719 62.100 -0.229 0.000 0.897 11 T CB 0.541 69.270 68.868 -0.232 0.000 1.178 11 T HN 0.281 nan 8.240 nan 0.000 0.543 12 S N 0.564 116.079 115.700 -0.308 0.000 2.599 12 S HA 0.763 5.235 4.470 0.004 0.000 0.287 12 S C -0.908 173.706 174.600 0.023 0.000 1.105 12 S CA -0.789 57.226 58.200 -0.309 0.000 0.899 12 S CB 1.674 64.734 63.200 -0.234 0.000 1.100 12 S HN 0.342 nan 8.310 nan 0.000 0.482 13 I N 1.537 122.163 120.570 0.095 0.000 2.460 13 I HA 0.520 4.693 4.170 0.004 0.000 0.298 13 I C -0.514 175.699 176.117 0.160 0.000 0.989 13 I CA -0.815 60.591 61.300 0.176 0.000 1.173 13 I CB 1.775 39.837 38.000 0.103 0.000 1.338 13 I HN 0.295 nan 8.210 nan 0.000 0.456 14 V N 6.109 126.123 119.914 0.167 0.000 2.459 14 V HA 0.302 4.424 4.120 0.004 0.000 0.295 14 V C -0.425 175.698 176.094 0.048 0.000 1.029 14 V CA -0.373 61.973 62.300 0.077 0.000 0.874 14 V CB 1.467 33.235 31.823 -0.092 0.000 0.985 14 V HN 0.739 nan 8.190 nan 0.000 0.438 15 H N 7.011 126.053 119.070 -0.046 0.000 2.846 15 H HA 0.347 4.905 4.556 0.004 0.000 0.278 15 H C -0.350 174.909 175.328 -0.114 0.000 1.117 15 H CA -0.697 55.340 56.048 -0.018 0.000 1.406 15 H CB 0.754 30.537 29.762 0.036 0.000 1.445 15 H HN 0.607 nan 8.280 nan 0.000 0.469 16 L N 7.638 128.766 121.223 -0.159 0.000 2.422 16 L HA 0.057 4.399 4.340 0.004 0.000 0.256 16 L C -0.125 176.642 176.870 -0.171 0.000 1.202 16 L CA -0.526 53.928 54.840 -0.642 0.000 1.119 16 L CB -0.594 40.756 42.059 -1.181 0.000 1.383 16 L HN 0.540 nan 8.230 nan 0.000 0.411 17 F N 4.194 123.959 119.950 -0.308 0.000 2.557 17 F HA 0.028 4.557 4.527 0.004 0.000 0.384 17 F C 1.354 177.377 175.800 0.372 0.000 1.057 17 F CA 0.071 57.940 58.000 -0.218 0.000 1.169 17 F CB -0.057 38.673 39.000 -0.450 0.000 1.070 17 F HN 0.500 nan 8.300 nan 0.000 0.554 18 E N 2.464 122.693 120.200 0.049 0.000 3.673 18 E HA -0.301 4.052 4.350 0.004 0.000 0.309 18 E C -0.490 176.223 176.600 0.187 0.000 0.819 18 E CA 0.937 57.343 56.400 0.011 0.000 1.111 18 E CB -1.670 27.919 29.700 -0.185 0.000 1.561 18 E HN 0.633 nan 8.360 nan 0.000 0.450 19 W N 2.052 123.284 121.300 -0.114 0.000 2.170 19 W HA 0.130 4.792 4.660 0.004 0.000 0.342 19 W C 1.564 177.902 176.519 -0.301 0.000 1.294 19 W CA 0.147 57.297 57.345 -0.325 0.000 1.246 19 W CB 0.218 29.495 29.460 -0.305 0.000 1.156 19 W HN -0.087 nan 8.180 nan 0.000 0.572 20 R N 2.146 122.546 120.500 -0.167 0.000 2.641 20 R HA 0.029 4.371 4.340 0.004 0.000 0.269 20 R C 1.057 177.373 176.300 0.027 0.000 1.074 20 R CA -0.308 55.632 56.100 -0.267 0.000 1.133 20 R CB 0.477 30.647 30.300 -0.217 0.000 1.029 20 R HN 0.710 nan 8.270 nan 0.000 0.488 21 W N 1.073 122.413 121.300 0.066 0.000 2.338 21 W HA -0.220 4.442 4.660 0.004 0.000 0.304 21 W C 2.067 178.592 176.519 0.010 0.000 1.212 21 W CA 0.461 57.833 57.345 0.045 0.000 1.264 21 W CB -0.376 29.126 29.460 0.070 0.000 1.142 21 W HN 0.478 nan 8.180 nan 0.000 0.512 22 V N -1.732 118.312 119.914 0.218 0.000 2.490 22 V HA -0.251 3.871 4.120 0.004 0.000 0.250 22 V C 1.614 177.755 176.094 0.078 0.000 1.061 22 V CA 2.213 64.581 62.300 0.114 0.000 1.064 22 V CB -0.871 30.990 31.823 0.063 0.000 0.670 22 V HN 0.049 nan 8.190 nan 0.000 0.461 23 D N 0.687 121.124 120.400 0.061 0.000 2.123 23 D HA 0.022 4.664 4.640 0.004 0.000 0.200 23 D C 2.216 178.646 176.300 0.217 0.000 0.976 23 D CA 1.683 55.710 54.000 0.046 0.000 0.831 23 D CB -0.086 40.614 40.800 -0.166 0.000 0.974 23 D HN 0.502 nan 8.370 nan 0.000 0.469 24 I N 1.413 122.150 120.570 0.278 0.000 2.226 24 I HA -0.251 3.922 4.170 0.004 0.000 0.245 24 I C 2.553 178.710 176.117 0.067 0.000 1.100 24 I CA 0.911 62.319 61.300 0.181 0.000 1.374 24 I CB -0.310 37.789 38.000 0.164 0.000 1.057 24 I HN -0.091 nan 8.210 nan 0.000 0.413 25 A N 1.309 124.165 122.820 0.060 0.000 1.892 25 A HA -0.205 4.117 4.320 0.004 0.000 0.218 25 A C 2.321 179.918 177.584 0.021 0.000 1.188 25 A CA 1.641 53.682 52.037 0.007 0.000 0.631 25 A CB -0.966 18.041 19.000 0.012 0.000 0.822 25 A HN 0.387 nan 8.150 nan 0.000 0.447 26 L N -1.202 120.050 121.223 0.048 0.000 2.046 26 L HA -0.203 4.139 4.340 0.004 0.000 0.208 26 L C 2.682 179.596 176.870 0.073 0.000 1.077 26 L CA 1.780 56.651 54.840 0.052 0.000 0.747 26 L CB -0.464 41.624 42.059 0.048 0.000 0.896 26 L HN 0.474 nan 8.230 nan 0.000 0.432 27 E N -0.324 119.937 120.200 0.102 0.000 2.110 27 E HA -0.210 4.143 4.350 0.004 0.000 0.193 27 E C 2.262 178.899 176.600 0.062 0.000 0.988 27 E CA 1.493 57.962 56.400 0.115 0.000 0.804 27 E CB -0.248 29.533 29.700 0.136 0.000 0.745 27 E HN 0.429 nan 8.360 nan 0.000 0.458 28 c N 0.575 119.179 118.600 0.006 0.000 2.413 28 c HA -0.130 4.443 4.570 0.004 0.000 0.276 28 c C 2.378 176.478 174.090 0.015 0.000 1.236 28 c CA 1.294 57.613 56.329 -0.017 0.000 1.735 28 c CB -0.898 41.575 42.510 -0.062 0.000 2.031 28 c HN 0.539 nan 8.230 nan 0.000 0.474 29 E N 0.213 120.427 120.200 0.024 0.000 2.076 29 E HA -0.140 4.213 4.350 0.004 0.000 0.190 29 E C 2.384 179.015 176.600 0.053 0.000 0.979 29 E CA 0.836 57.253 56.400 0.028 0.000 0.807 29 E CB -0.202 29.511 29.700 0.022 0.000 0.761 29 E HN 0.699 nan 8.360 nan 0.000 0.454 30 R N -1.013 119.539 120.500 0.087 0.000 2.254 30 R HA 0.013 4.356 4.340 0.004 0.000 0.195 30 R C 1.064 177.474 176.300 0.183 0.000 0.957 30 R CA 0.908 57.079 56.100 0.117 0.000 1.024 30 R CB 0.123 30.496 30.300 0.122 0.000 0.952 30 R HN 0.216 nan 8.270 nan 0.000 0.484 31 Y N 0.003 120.324 120.300 0.036 0.000 2.965 31 Y HA 0.271 4.824 4.550 0.004 0.000 0.242 31 Y C 1.781 177.717 175.900 0.060 0.000 1.078 31 Y CA -0.195 57.935 58.100 0.050 0.000 1.288 31 Y CB 0.314 38.799 38.460 0.043 0.000 1.459 31 Y HN -0.170 nan 8.280 nan 0.000 0.438 32 L N 0.155 121.473 121.223 0.159 0.000 2.056 32 L HA -0.130 4.213 4.340 0.004 0.000 0.207 32 L C 2.578 179.548 176.870 0.167 0.000 1.078 32 L CA 1.424 56.325 54.840 0.102 0.000 0.749 32 L CB -0.827 41.204 42.059 -0.048 0.000 0.901 32 L HN 0.337 nan 8.230 nan 0.000 0.433 33 A N 0.833 123.699 122.820 0.077 0.000 1.841 33 A HA -0.093 4.229 4.320 0.004 0.000 0.214 33 A C 0.079 177.684 177.584 0.035 0.000 1.195 33 A CA 1.610 53.678 52.037 0.051 0.000 0.611 33 A CB -1.917 17.093 19.000 0.017 0.000 0.835 33 A HN 0.306 nan 8.150 nan 0.000 0.443 34 P HA -0.095 nan 4.420 nan 0.000 0.222 34 P C 0.507 177.780 177.300 -0.045 0.000 1.147 34 P CA 1.209 64.293 63.100 -0.028 0.000 0.790 34 P CB -0.018 31.654 31.700 -0.047 0.000 0.780 35 K N -0.970 119.408 120.400 -0.037 0.000 2.404 35 K HA 0.313 4.635 4.320 0.004 0.000 0.194 35 K C 1.242 177.870 176.600 0.046 0.000 1.023 35 K CA 0.553 56.838 56.287 -0.003 0.000 1.094 35 K CB -0.791 31.704 32.500 -0.009 0.000 0.841 35 K HN 0.160 nan 8.250 nan 0.000 0.523 36 G N 0.671 109.511 108.800 0.067 0.000 2.160 36 G HA2 -0.273 3.689 3.960 0.004 0.000 0.244 36 G HA3 -0.273 3.689 3.960 0.004 0.000 0.244 36 G C -0.247 174.637 174.900 -0.027 0.000 1.022 36 G CA -0.374 44.725 45.100 -0.002 0.000 0.741 36 G HN 0.184 nan 8.290 nan 0.000 0.508 37 F N 0.457 120.410 119.950 0.005 0.000 2.484 37 F HA 0.473 5.002 4.527 0.004 0.000 0.360 37 F C 1.852 177.666 175.800 0.024 0.000 1.101 37 F CA 1.000 59.014 58.000 0.022 0.000 1.251 37 F CB 1.218 40.245 39.000 0.045 0.000 1.132 37 F HN 0.010 nan 8.300 nan 0.000 0.570 38 G N 1.488 110.400 108.800 0.187 0.000 2.408 38 G HA2 0.388 4.351 3.960 0.004 0.000 0.215 38 G HA3 0.388 4.351 3.960 0.004 0.000 0.215 38 G C 0.515 175.557 174.900 0.236 0.000 1.156 38 G CA 0.692 45.899 45.100 0.178 0.000 0.793 38 G HN 1.038 nan 8.290 nan 0.000 0.535 39 G N -2.164 106.809 108.800 0.287 0.000 2.430 39 G HA2 0.444 4.407 3.960 0.004 0.000 0.300 39 G HA3 0.444 4.407 3.960 0.004 0.000 0.300 39 G C -2.217 172.834 174.900 0.252 0.000 1.330 39 G CA -0.220 45.060 45.100 0.300 0.000 0.813 39 G HN 0.504 nan 8.290 nan 0.000 0.487 40 V N 0.559 120.605 119.914 0.220 0.000 2.577 40 V HA 0.524 4.646 4.120 0.004 0.000 0.303 40 V C -0.083 176.154 176.094 0.239 0.000 1.042 40 V CA -0.624 61.743 62.300 0.111 0.000 0.872 40 V CB 1.601 33.391 31.823 -0.056 0.000 0.998 40 V HN 0.844 nan 8.190 nan 0.000 0.423 41 Q N 3.523 123.468 119.800 0.241 0.000 2.294 41 Q HA 0.544 4.887 4.340 0.004 0.000 0.257 41 Q C -0.499 175.673 176.000 0.286 0.000 0.955 41 Q CA -0.406 55.551 55.803 0.256 0.000 0.936 41 Q CB 1.645 30.470 28.738 0.145 0.000 1.188 41 Q HN 0.806 nan 8.270 nan 0.000 0.420 42 V N 1.439 121.509 119.914 0.261 0.000 2.716 42 V HA 0.523 4.646 4.120 0.004 0.000 0.304 42 V C 0.169 176.524 176.094 0.436 0.000 1.053 42 V CA -0.823 61.702 62.300 0.376 0.000 0.984 42 V CB 1.638 33.653 31.823 0.321 0.000 1.021 42 V HN 0.766 nan 8.190 nan 0.000 0.467 43 S N 3.641 119.658 115.700 0.528 0.000 2.576 43 S HA 0.256 4.728 4.470 0.004 0.000 0.272 43 S C -2.305 172.514 174.600 0.366 0.000 1.352 43 S CA -0.173 58.281 58.200 0.424 0.000 1.021 43 S CB 0.040 63.425 63.200 0.309 0.000 0.887 43 S HN 0.853 nan 8.310 nan 0.000 0.542 44 P HA 0.048 nan 4.420 nan 0.000 0.258 44 P C -1.892 175.541 177.300 0.222 0.000 1.172 44 P CA -0.694 62.483 63.100 0.129 0.000 0.762 44 P CB 0.083 31.729 31.700 -0.089 0.000 0.764 45 P HA -0.035 nan 4.420 nan 0.000 0.255 45 P C -0.207 177.162 177.300 0.115 0.000 1.248 45 P CA 0.544 63.794 63.100 0.250 0.000 0.807 45 P CB 0.183 31.731 31.700 -0.254 0.000 1.150 46 N N 0.566 119.320 118.700 0.090 0.000 2.508 46 N HA 0.049 4.791 4.740 0.004 0.000 0.285 46 N C -0.209 175.267 175.510 -0.058 0.000 1.144 46 N CA -0.444 52.598 53.050 -0.015 0.000 0.978 46 N CB 1.400 39.785 38.487 -0.170 0.000 1.180 46 N HN -0.031 nan 8.380 nan 0.000 0.484 47 E N 0.589 120.737 120.200 -0.086 0.000 2.465 47 E HA -0.087 4.266 4.350 0.004 0.000 0.260 47 E C -0.398 176.108 176.600 -0.156 0.000 0.980 47 E CA -0.016 56.324 56.400 -0.100 0.000 0.927 47 E CB 0.305 29.950 29.700 -0.092 0.000 0.934 47 E HN 0.745 nan 8.360 nan 0.000 0.459 48 N N 1.897 120.509 118.700 -0.146 0.000 2.577 48 N HA 0.234 4.977 4.740 0.004 0.000 0.285 48 N C -0.855 174.536 175.510 -0.199 0.000 1.309 48 N CA -0.766 52.181 53.050 -0.171 0.000 0.798 48 N CB 0.999 39.410 38.487 -0.128 0.000 1.463 48 N HN 0.173 nan 8.380 nan 0.000 0.518 49 V N 0.355 120.144 119.914 -0.208 0.000 2.585 49 V HA 0.247 4.370 4.120 0.004 0.000 0.296 49 V C 0.781 176.813 176.094 -0.103 0.000 1.035 49 V CA -0.476 61.729 62.300 -0.159 0.000 1.084 49 V CB 0.333 32.123 31.823 -0.054 0.000 0.953 49 V HN 0.823 nan 8.190 nan 0.000 0.483 50 A N 7.264 130.048 122.820 -0.060 0.000 2.343 50 A HA 0.596 4.918 4.320 0.004 0.000 0.305 50 A C -0.205 177.267 177.584 -0.187 0.000 1.308 50 A CA -0.295 51.647 52.037 -0.158 0.000 0.949 50 A CB -0.363 18.601 19.000 -0.061 0.000 1.148 50 A HN 0.773 nan 8.150 nan 0.000 0.545 51 I N 2.491 122.863 120.570 -0.330 0.000 2.315 51 I HA 0.247 4.419 4.170 0.004 0.000 0.291 51 I C 0.432 176.283 176.117 -0.443 0.000 1.006 51 I CA -0.265 60.881 61.300 -0.257 0.000 1.265 51 I CB 1.219 39.077 38.000 -0.236 0.000 1.387 51 I HN 0.823 nan 8.210 nan 0.000 0.475 52 H N 2.807 121.811 119.070 -0.111 0.000 2.740 52 H HA 0.184 4.742 4.556 0.004 0.000 0.265 52 H C 0.005 175.322 175.328 -0.018 0.000 0.978 52 H CA -0.005 56.006 56.048 -0.063 0.000 1.198 52 H CB 0.344 30.116 29.762 0.016 0.000 1.467 52 H HN 0.417 nan 8.280 nan 0.000 0.511 53 N N 1.857 120.563 118.700 0.009 0.000 2.540 53 N HA 0.158 4.901 4.740 0.004 0.000 0.275 53 N C -2.657 172.777 175.510 -0.127 0.000 1.053 53 N CA -1.867 51.144 53.050 -0.065 0.000 0.876 53 N CB 1.473 39.947 38.487 -0.021 0.000 1.284 53 N HN -0.048 nan 8.380 nan 0.000 0.518 54 P HA 0.197 nan 4.420 nan 0.000 0.277 54 P C -0.593 176.490 177.300 -0.361 0.000 1.276 54 P CA -0.430 62.322 63.100 -0.579 0.000 0.788 54 P CB 0.585 31.452 31.700 -1.389 0.000 1.114 55 F N 2.123 121.859 119.950 -0.356 0.000 2.468 55 F HA 0.146 4.675 4.527 0.004 0.000 0.356 55 F C 0.668 176.467 175.800 -0.002 0.000 1.167 55 F CA -0.204 57.763 58.000 -0.055 0.000 1.135 55 F CB -0.364 38.695 39.000 0.098 0.000 1.197 55 F HN 0.202 nan 8.300 nan 0.000 0.569 56 R N 3.196 123.290 120.500 -0.677 0.000 3.146 56 R HA -0.150 4.193 4.340 0.004 0.000 0.250 56 R C -2.673 173.394 176.300 -0.388 0.000 0.912 56 R CA 0.239 55.946 56.100 -0.655 0.000 0.633 56 R CB -2.463 27.329 30.300 -0.847 0.000 1.180 56 R HN 0.399 nan 8.270 nan 0.000 0.464 57 P HA -0.043 nan 4.420 nan 0.000 0.272 57 P C 1.583 178.558 177.300 -0.541 0.000 1.230 57 P CA -0.433 62.317 63.100 -0.583 0.000 0.788 57 P CB 0.198 30.941 31.700 -1.595 0.000 0.949 58 W N 3.365 124.530 121.300 -0.225 0.000 2.342 58 W HA -0.138 4.524 4.660 0.004 0.000 0.297 58 W C 1.642 178.252 176.519 0.152 0.000 1.213 58 W CA 0.981 58.322 57.345 -0.007 0.000 1.251 58 W CB -1.865 27.746 29.460 0.251 0.000 1.136 58 W HN 0.482 nan 8.180 nan 0.000 0.526 59 W N 3.373 124.186 121.300 -0.812 0.000 2.825 59 W HA 0.008 4.670 4.660 0.004 0.000 0.243 59 W C 1.673 178.109 176.519 -0.139 0.000 1.293 59 W CA 0.889 57.848 57.345 -0.642 0.000 1.403 59 W CB -1.361 27.360 29.460 -1.232 0.000 1.134 59 W HN 0.218 nan 8.180 nan 0.000 0.666 60 E N 1.983 122.102 120.200 -0.136 0.000 2.204 60 E HA -0.203 4.150 4.350 0.004 0.000 0.195 60 E C 1.815 178.419 176.600 0.008 0.000 0.990 60 E CA 1.063 57.433 56.400 -0.050 0.000 0.821 60 E CB -0.580 28.972 29.700 -0.248 0.000 0.750 60 E HN 0.272 nan 8.360 nan 0.000 0.477 61 R N -0.481 120.013 120.500 -0.009 0.000 2.316 61 R HA -0.017 4.325 4.340 0.004 0.000 0.202 61 R C 0.479 176.594 176.300 -0.309 0.000 1.029 61 R CA 0.662 56.670 56.100 -0.154 0.000 1.018 61 R CB -0.027 30.160 30.300 -0.188 0.000 0.888 61 R HN 0.329 nan 8.270 nan 0.000 0.471 62 Y N 0.345 120.766 120.300 0.201 0.000 2.571 62 Y HA 0.189 4.741 4.550 0.004 0.000 0.275 62 Y C 0.201 176.257 175.900 0.260 0.000 1.179 62 Y CA -0.030 58.225 58.100 0.259 0.000 1.242 62 Y CB 0.511 39.166 38.460 0.325 0.000 1.126 62 Y HN -0.098 nan 8.280 nan 0.000 0.524 63 Q N 1.186 121.106 119.800 0.199 0.000 2.700 63 Q HA 0.279 4.622 4.340 0.004 0.000 0.249 63 Q C -2.725 173.269 176.000 -0.010 0.000 1.033 63 Q CA -2.081 53.805 55.803 0.139 0.000 0.804 63 Q CB 1.272 30.085 28.738 0.125 0.000 1.164 63 Q HN 0.064 nan 8.270 nan 0.000 0.500 64 P HA -0.052 nan 4.420 nan 0.000 0.268 64 P C 0.186 177.331 177.300 -0.259 0.000 1.205 64 P CA 0.115 63.100 63.100 -0.191 0.000 0.771 64 P CB 1.204 32.763 31.700 -0.235 0.000 0.858 65 V N 0.708 120.441 119.914 -0.301 0.000 3.307 65 V HA 0.102 4.224 4.120 0.004 0.000 0.244 65 V C 0.853 176.839 176.094 -0.179 0.000 1.196 65 V CA 1.451 63.598 62.300 -0.255 0.000 1.132 65 V CB 0.375 31.906 31.823 -0.487 0.000 0.875 65 V HN 0.798 nan 8.190 nan 0.000 0.468 66 S N -2.172 113.317 115.700 -0.351 0.000 2.703 66 S HA 0.455 4.928 4.470 0.004 0.000 0.273 66 S C -0.830 173.363 174.600 -0.678 0.000 1.178 66 S CA -0.403 57.515 58.200 -0.471 0.000 0.838 66 S CB 0.880 63.964 63.200 -0.193 0.000 1.178 66 S HN -0.014 nan 8.310 nan 0.000 0.494 67 Y N 0.875 121.033 120.300 -0.237 0.000 2.607 67 Y HA 0.457 5.009 4.550 0.004 0.000 0.266 67 Y C 0.610 176.448 175.900 -0.104 0.000 1.178 67 Y CA -0.824 57.060 58.100 -0.360 0.000 1.226 67 Y CB -0.273 37.931 38.460 -0.427 0.000 1.144 67 Y HN 0.385 nan 8.280 nan 0.000 0.528 68 K N 1.236 121.651 120.400 0.025 0.000 2.448 68 K HA 0.162 4.485 4.320 0.004 0.000 0.278 68 K C -0.167 176.471 176.600 0.064 0.000 1.009 68 K CA 0.025 56.358 56.287 0.077 0.000 0.995 68 K CB 0.614 33.142 32.500 0.047 0.000 0.917 68 K HN 0.195 nan 8.250 nan 0.000 0.481 69 L N 3.742 125.017 121.223 0.087 0.000 2.423 69 L HA 0.170 4.512 4.340 0.004 0.000 0.249 69 L C -0.313 176.624 176.870 0.112 0.000 1.276 69 L CA -0.527 54.331 54.840 0.030 0.000 1.199 69 L CB -0.064 41.923 42.059 -0.120 0.000 1.407 69 L HN 0.594 nan 8.230 nan 0.000 0.410 70 c N 2.058 120.717 118.600 0.098 0.000 3.027 70 c HA 0.633 5.205 4.570 0.004 0.000 0.350 70 c C 0.333 174.450 174.090 0.044 0.000 1.042 70 c CA -0.138 56.244 56.329 0.088 0.000 1.350 70 c CB 0.486 43.034 42.510 0.062 0.000 1.809 70 c HN 0.831 nan 8.230 nan 0.000 0.513 71 T N 1.684 116.258 114.554 0.033 0.000 2.778 71 T HA 0.493 4.845 4.350 0.004 0.000 0.293 71 T C 0.965 175.593 174.700 -0.120 0.000 1.144 71 T CA -0.679 61.395 62.100 -0.044 0.000 1.010 71 T CB 1.092 69.942 68.868 -0.030 0.000 1.325 71 T HN 0.508 nan 8.240 nan 0.000 0.515 72 R N 0.151 120.553 120.500 -0.163 0.000 2.193 72 R HA -0.006 4.336 4.340 0.004 0.000 0.229 72 R C 2.148 178.268 176.300 -0.301 0.000 1.110 72 R CA 1.197 57.181 56.100 -0.193 0.000 0.988 72 R CB -0.467 29.723 30.300 -0.183 0.000 0.871 72 R HN 0.578 nan 8.270 nan 0.000 0.458 73 S N -0.534 114.866 115.700 -0.500 0.000 2.461 73 S HA 0.102 4.575 4.470 0.004 0.000 0.228 73 S C 0.816 174.809 174.600 -1.012 0.000 1.005 73 S CA 0.726 58.346 58.200 -0.967 0.000 0.942 73 S CB 0.589 62.616 63.200 -1.954 0.000 0.776 73 S HN 0.652 nan 8.310 nan 0.000 0.514 74 G N 1.348 109.821 108.800 -0.546 0.000 2.369 74 G HA2 0.152 4.115 3.960 0.004 0.000 0.295 74 G HA3 0.152 4.115 3.960 0.004 0.000 0.295 74 G C -1.353 173.658 174.900 0.185 0.000 1.298 74 G CA -0.611 44.408 45.100 -0.134 0.000 0.940 74 G HN 0.331 nan 8.290 nan 0.000 0.536 75 N N -0.739 118.117 118.700 0.260 0.000 2.538 75 N HA 0.434 5.176 4.740 0.004 0.000 0.292 75 N C 1.075 176.780 175.510 0.325 0.000 1.262 75 N CA 0.120 53.318 53.050 0.247 0.000 0.976 75 N CB 0.932 39.513 38.487 0.156 0.000 1.161 75 N HN 0.782 nan 8.380 nan 0.000 0.598 76 E N -0.923 119.414 120.200 0.229 0.000 2.077 76 E HA -0.218 4.134 4.350 0.004 0.000 0.193 76 E C 0.415 177.153 176.600 0.230 0.000 0.989 76 E CA 1.324 57.855 56.400 0.219 0.000 0.800 76 E CB -0.117 29.694 29.700 0.186 0.000 0.746 76 E HN 0.532 nan 8.360 nan 0.000 0.452 77 D N 0.478 120.992 120.400 0.190 0.000 2.117 77 D HA -0.156 4.487 4.640 0.004 0.000 0.197 77 D C 1.740 178.139 176.300 0.165 0.000 0.987 77 D CA 1.078 55.172 54.000 0.156 0.000 0.829 77 D CB -0.106 40.768 40.800 0.123 0.000 0.961 77 D HN 0.344 nan 8.370 nan 0.000 0.460 78 E N -0.439 119.898 120.200 0.227 0.000 2.072 78 E HA -0.145 4.207 4.350 0.004 0.000 0.191 78 E C 1.888 178.632 176.600 0.241 0.000 0.985 78 E CA 0.411 56.972 56.400 0.270 0.000 0.801 78 E CB -0.164 29.755 29.700 0.364 0.000 0.750 78 E HN 0.223 nan 8.360 nan 0.000 0.452 79 F N 1.699 121.682 119.950 0.055 0.000 2.102 79 F HA -0.164 4.365 4.527 0.004 0.000 0.298 79 F C 2.238 177.882 175.800 -0.260 0.000 1.105 79 F CA 1.550 59.295 58.000 -0.425 0.000 1.239 79 F CB 0.065 38.760 39.000 -0.509 0.000 0.991 79 F HN -0.203 nan 8.300 nan 0.000 0.474 80 R N 0.156 120.668 120.500 0.021 0.000 2.081 80 R HA -0.217 4.125 4.340 0.004 0.000 0.235 80 R C 2.308 178.554 176.300 -0.090 0.000 1.131 80 R CA 1.491 57.576 56.100 -0.025 0.000 0.960 80 R CB -0.909 29.454 30.300 0.106 0.000 0.856 80 R HN 0.431 nan 8.270 nan 0.000 0.436 81 N N 1.021 119.700 118.700 -0.036 0.000 2.104 81 N HA -0.221 4.521 4.740 0.004 0.000 0.190 81 N C 1.848 177.298 175.510 -0.101 0.000 1.024 81 N CA 1.444 54.478 53.050 -0.026 0.000 0.853 81 N CB 0.005 38.509 38.487 0.028 0.000 1.008 81 N HN 0.235 nan 8.380 nan 0.000 0.424 82 M N 0.720 120.212 119.600 -0.180 0.000 2.086 82 M HA -0.127 4.356 4.480 0.004 0.000 0.261 82 M C 1.889 177.965 176.300 -0.373 0.000 1.067 82 M CA 1.343 56.495 55.300 -0.247 0.000 1.116 82 M CB -0.046 32.382 32.600 -0.287 0.000 1.348 82 M HN -0.039 nan 8.290 nan 0.000 0.407 83 V N 0.487 120.078 119.914 -0.538 0.000 2.343 83 V HA -0.241 3.881 4.120 0.004 0.000 0.247 83 V C 2.334 178.125 176.094 -0.505 0.000 1.051 83 V CA 2.296 64.252 62.300 -0.572 0.000 1.036 83 V CB -1.200 30.254 31.823 -0.614 0.000 0.654 83 V HN 0.577 nan 8.190 nan 0.000 0.451 84 T N -0.278 114.096 114.554 -0.300 0.000 2.674 84 T HA -0.204 4.148 4.350 0.004 0.000 0.265 84 T C 2.100 176.710 174.700 -0.150 0.000 1.039 84 T CA 1.685 63.703 62.100 -0.136 0.000 1.150 84 T CB -0.232 68.707 68.868 0.117 0.000 0.864 84 T HN 0.403 nan 8.240 nan 0.000 0.427 85 R N -0.033 120.392 120.500 -0.125 0.000 2.092 85 R HA -0.015 4.327 4.340 0.004 0.000 0.231 85 R C 2.790 179.003 176.300 -0.146 0.000 1.119 85 R CA 1.217 57.264 56.100 -0.088 0.000 0.970 85 R CB -0.667 29.599 30.300 -0.056 0.000 0.864 85 R HN 0.385 nan 8.270 nan 0.000 0.440 86 c N 0.668 119.132 118.600 -0.228 0.000 2.462 86 c HA -0.028 4.544 4.570 0.004 0.000 0.278 86 c C 2.292 176.184 174.090 -0.330 0.000 1.253 86 c CA 0.469 56.650 56.329 -0.247 0.000 1.713 86 c CB -0.953 41.394 42.510 -0.272 0.000 2.049 86 c HN 0.514 nan 8.230 nan 0.000 0.477 87 N N 1.636 119.995 118.700 -0.568 0.000 2.149 87 N HA -0.110 4.632 4.740 0.004 0.000 0.188 87 N C 1.294 176.502 175.510 -0.504 0.000 1.019 87 N CA 1.186 53.726 53.050 -0.851 0.000 0.857 87 N CB -0.667 36.615 38.487 -2.007 0.000 0.997 87 N HN 0.521 nan 8.380 nan 0.000 0.426 88 N N 0.255 118.818 118.700 -0.228 0.000 2.381 88 N HA -0.082 4.660 4.740 0.004 0.000 0.182 88 N C 1.375 176.877 175.510 -0.015 0.000 1.025 88 N CA 0.594 53.666 53.050 0.037 0.000 0.888 88 N CB 0.063 38.611 38.487 0.103 0.000 0.965 88 N HN 0.280 nan 8.380 nan 0.000 0.438 89 V N -4.378 115.493 119.914 -0.071 0.000 3.376 89 V HA 0.543 4.665 4.120 0.004 0.000 0.313 89 V C 1.046 177.105 176.094 -0.059 0.000 1.393 89 V CA 0.144 62.417 62.300 -0.046 0.000 1.125 89 V CB -0.089 31.715 31.823 -0.031 0.000 1.037 89 V HN 0.163 nan 8.190 nan 0.000 0.440 90 G N 0.295 109.032 108.800 -0.105 0.000 2.160 90 G HA2 -0.178 3.785 3.960 0.004 0.000 0.244 90 G HA3 -0.178 3.785 3.960 0.004 0.000 0.244 90 G C -0.113 174.738 174.900 -0.082 0.000 1.022 90 G CA 0.105 45.144 45.100 -0.101 0.000 0.741 90 G HN 0.949 nan 8.290 nan 0.000 0.508 91 V N 1.683 121.529 119.914 -0.115 0.000 2.384 91 V HA 0.615 4.737 4.120 0.004 0.000 0.287 91 V C 0.504 176.507 176.094 -0.151 0.000 1.020 91 V CA -1.312 60.945 62.300 -0.073 0.000 0.850 91 V CB 1.507 33.302 31.823 -0.047 0.000 0.987 91 V HN 0.334 nan 8.190 nan 0.000 0.436 92 R N 3.922 124.363 120.500 -0.098 0.000 2.543 92 R HA 0.572 4.914 4.340 0.004 0.000 0.268 92 R C -0.623 175.461 176.300 -0.360 0.000 1.067 92 R CA -0.758 55.195 56.100 -0.245 0.000 1.142 92 R CB 1.035 31.201 30.300 -0.224 0.000 1.110 92 R HN 0.426 nan 8.270 nan 0.000 0.549 93 I N 2.334 122.565 120.570 -0.566 0.000 2.433 93 I HA 0.301 4.473 4.170 0.004 0.000 0.292 93 I C -0.699 174.980 176.117 -0.730 0.000 1.001 93 I CA -0.930 60.068 61.300 -0.502 0.000 1.119 93 I CB 1.169 38.889 38.000 -0.465 0.000 1.289 93 I HN 0.418 nan 8.210 nan 0.000 0.438 94 Y N 4.616 124.859 120.300 -0.095 0.000 2.331 94 Y HA 0.466 5.018 4.550 0.004 0.000 0.334 94 Y C 0.176 176.009 175.900 -0.112 0.000 0.960 94 Y CA -0.909 57.123 58.100 -0.112 0.000 1.130 94 Y CB 1.944 40.471 38.460 0.112 0.000 1.164 94 Y HN 0.179 nan 8.280 nan 0.000 0.458 95 V N 3.292 123.132 119.914 -0.123 0.000 2.465 95 V HA 0.091 4.213 4.120 0.004 0.000 0.279 95 V C -0.102 176.067 176.094 0.124 0.000 1.045 95 V CA -0.714 61.601 62.300 0.024 0.000 0.938 95 V CB 1.362 33.191 31.823 0.011 0.000 0.986 95 V HN 0.666 nan 8.190 nan 0.000 0.467 96 D N 4.531 125.021 120.400 0.150 0.000 2.348 96 D HA 0.256 4.898 4.640 0.004 0.000 0.259 96 D C 0.145 176.562 176.300 0.195 0.000 1.296 96 D CA 0.028 54.121 54.000 0.154 0.000 0.931 96 D CB 1.059 41.978 40.800 0.200 0.000 1.067 96 D HN 0.668 nan 8.370 nan 0.000 0.503 97 A N 4.272 127.197 122.820 0.175 0.000 2.316 97 A HA 0.387 4.710 4.320 0.004 0.000 0.311 97 A C -0.132 177.524 177.584 0.121 0.000 1.339 97 A CA -0.668 51.467 52.037 0.164 0.000 0.960 97 A CB 0.578 19.583 19.000 0.008 0.000 1.152 97 A HN 0.364 nan 8.150 nan 0.000 0.547 98 V N 5.361 125.353 119.914 0.131 0.000 2.304 98 V HA 0.221 4.343 4.120 0.004 0.000 0.262 98 V C 0.792 176.850 176.094 -0.059 0.000 1.061 98 V CA 0.314 62.630 62.300 0.027 0.000 0.872 98 V CB -0.285 31.554 31.823 0.027 0.000 1.077 98 V HN 0.884 nan 8.190 nan 0.000 0.480 99 I N 0.825 121.336 120.570 -0.098 0.000 4.439 99 I HA 0.353 4.525 4.170 0.004 0.000 0.331 99 I C 1.481 177.543 176.117 -0.092 0.000 1.345 99 I CA 0.199 61.461 61.300 -0.063 0.000 1.193 99 I CB 0.276 38.245 38.000 -0.050 0.000 1.221 99 I HN 0.457 nan 8.210 nan 0.000 0.429 100 N N 1.745 120.360 118.700 -0.141 0.000 2.354 100 N HA -0.072 4.671 4.740 0.004 0.000 0.179 100 N C 0.432 175.961 175.510 0.032 0.000 1.021 100 N CA 1.097 54.145 53.050 -0.002 0.000 0.887 100 N CB 0.136 38.729 38.487 0.175 0.000 0.974 100 N HN 0.690 nan 8.380 nan 0.000 0.437 101 H N -3.474 115.609 119.070 0.021 0.000 3.017 101 H HA 0.262 4.820 4.556 0.004 0.000 0.346 101 H C -0.383 174.932 175.328 -0.023 0.000 1.286 101 H CA -0.933 55.124 56.048 0.014 0.000 1.120 101 H CB 0.567 30.343 29.762 0.023 0.000 1.860 101 H HN -0.191 nan 8.280 nan 0.000 0.542 102 M N 0.934 120.601 119.600 0.113 0.000 2.312 102 M HA 0.271 4.753 4.480 0.004 0.000 0.214 102 M C 1.183 177.539 176.300 0.093 0.000 0.803 102 M CA -0.284 54.962 55.300 -0.090 0.000 1.831 102 M CB -0.234 32.022 32.600 -0.572 0.000 1.114 102 M HN 0.846 nan 8.290 nan 0.000 0.892 103 C N -0.188 119.158 119.300 0.077 0.000 2.365 103 C HA 0.812 5.274 4.460 0.004 0.000 0.374 103 C C 0.955 176.020 174.990 0.125 0.000 1.318 103 C CA -1.017 58.085 59.018 0.141 0.000 2.239 103 C CB -0.339 27.495 27.740 0.158 0.000 2.144 103 C HN 0.823 nan 8.230 nan 0.000 0.581 104 G N 1.486 110.340 108.800 0.090 0.000 2.432 104 G HA2 0.165 4.127 3.960 0.004 0.000 0.239 104 G HA3 0.165 4.127 3.960 0.004 0.000 0.239 104 G C 0.920 175.848 174.900 0.045 0.000 1.291 104 G CA 0.200 45.319 45.100 0.033 0.000 0.863 104 G HN 1.051 nan 8.290 nan 0.000 0.560 105 N N 1.341 120.038 118.700 -0.005 0.000 2.453 105 N HA -0.085 4.658 4.740 0.004 0.000 0.183 105 N C 1.528 177.024 175.510 -0.024 0.000 1.041 105 N CA 1.000 54.035 53.050 -0.025 0.000 0.900 105 N CB 0.116 38.569 38.487 -0.056 0.000 0.961 105 N HN 0.414 nan 8.380 nan 0.000 0.443 106 A N 0.597 123.409 122.820 -0.013 0.000 2.348 106 A HA 0.311 4.634 4.320 0.004 0.000 0.224 106 A C 0.630 178.214 177.584 -0.000 0.000 1.227 106 A CA -0.390 51.637 52.037 -0.017 0.000 0.885 106 A CB 0.215 19.201 19.000 -0.023 0.000 0.933 106 A HN 0.091 nan 8.150 nan 0.000 0.506 107 V N 1.891 121.827 119.914 0.036 0.000 2.655 107 V HA 0.077 4.199 4.120 0.004 0.000 0.300 107 V C 0.732 176.818 176.094 -0.013 0.000 1.044 107 V CA -0.003 62.337 62.300 0.067 0.000 1.095 107 V CB 0.983 32.922 31.823 0.193 0.000 0.952 107 V HN 0.449 nan 8.190 nan 0.000 0.485 108 S N 3.674 119.344 115.700 -0.049 0.000 2.562 108 S HA 0.429 4.901 4.470 0.004 0.000 0.281 108 S C 0.536 174.935 174.600 -0.334 0.000 1.333 108 S CA -0.183 57.932 58.200 -0.141 0.000 1.052 108 S CB 0.926 64.067 63.200 -0.099 0.000 0.884 108 S HN 1.082 nan 8.310 nan 0.000 0.506 109 A N 2.189 124.777 122.820 -0.387 0.000 2.425 109 A HA 0.668 4.990 4.320 0.004 0.000 0.242 109 A C 1.041 178.279 177.584 -0.577 0.000 1.077 109 A CA 0.467 52.125 52.037 -0.632 0.000 0.781 109 A CB -0.464 18.293 19.000 -0.404 0.000 1.020 109 A HN 1.433 nan 8.150 nan 0.000 0.494 110 G N -0.692 107.610 108.800 -0.830 0.000 2.288 110 G HA2 0.356 4.319 3.960 0.004 0.000 0.227 110 G HA3 0.356 4.319 3.960 0.004 0.000 0.227 110 G C 0.085 174.787 174.900 -0.329 0.000 1.339 110 G CA 0.597 45.478 45.100 -0.364 0.000 1.057 110 G HN 1.775 nan 8.290 nan 0.000 0.470 111 T N -2.210 112.329 114.554 -0.026 0.000 3.296 111 T HA 0.537 4.890 4.350 0.004 0.000 0.285 111 T C 0.729 175.538 174.700 0.182 0.000 1.014 111 T CA 0.982 63.162 62.100 0.134 0.000 0.920 111 T CB 0.705 69.659 68.868 0.144 0.000 1.143 111 T HN 1.190 nan 8.240 nan 0.000 0.522 112 S N 2.933 118.757 115.700 0.207 0.000 3.919 112 S HA 0.486 4.959 4.470 0.004 0.000 0.245 112 S C 0.114 174.887 174.600 0.289 0.000 1.344 112 S CA -0.479 57.859 58.200 0.229 0.000 0.896 112 S CB -1.008 62.310 63.200 0.197 0.000 1.557 112 S HN 0.778 nan 8.310 nan 0.000 0.468 113 S N 1.342 117.155 115.700 0.188 0.000 2.579 113 S HA 0.373 4.845 4.470 0.004 0.000 0.272 113 S C 0.896 175.510 174.600 0.023 0.000 1.141 113 S CA -0.317 57.919 58.200 0.061 0.000 0.843 113 S CB 1.028 64.258 63.200 0.050 0.000 1.122 113 S HN 0.445 nan 8.310 nan 0.000 0.468 114 T N -2.828 111.706 114.554 -0.033 0.000 3.007 114 T HA -0.056 4.296 4.350 0.004 0.000 0.270 114 T C 1.183 175.882 174.700 -0.001 0.000 1.107 114 T CA 1.084 63.166 62.100 -0.030 0.000 1.118 114 T CB -0.590 68.241 68.868 -0.061 0.000 0.889 114 T HN 0.637 nan 8.240 nan 0.000 0.506 115 c N 0.755 119.362 118.600 0.012 0.000 3.336 115 c HA 0.669 5.241 4.570 0.004 0.000 0.291 115 c C 2.054 176.176 174.090 0.054 0.000 1.363 115 c CA -0.140 56.209 56.329 0.033 0.000 1.737 115 c CB -1.062 41.468 42.510 0.033 0.000 2.274 115 c HN 0.894 nan 8.230 nan 0.000 0.663 116 G N 1.501 110.342 108.800 0.069 0.000 2.148 116 G HA2 -0.221 3.741 3.960 0.004 0.000 0.254 116 G HA3 -0.221 3.741 3.960 0.004 0.000 0.254 116 G C 0.172 175.150 174.900 0.130 0.000 0.981 116 G CA 0.565 45.724 45.100 0.098 0.000 0.670 116 G HN 0.567 nan 8.290 nan 0.000 0.528 117 S N -0.245 115.533 115.700 0.129 0.000 2.549 117 S HA 0.374 4.846 4.470 0.004 0.000 0.286 117 S C 0.122 174.888 174.600 0.277 0.000 1.314 117 S CA -0.348 57.953 58.200 0.169 0.000 1.062 117 S CB 0.812 64.083 63.200 0.119 0.000 0.865 117 S HN 0.541 nan 8.310 nan 0.000 0.498 118 Y N 4.189 124.576 120.300 0.145 0.000 2.411 118 Y HA 0.451 5.003 4.550 0.003 0.000 0.333 118 Y C -0.354 175.672 175.900 0.211 0.000 1.186 118 Y CA -0.458 57.714 58.100 0.120 0.000 1.381 118 Y CB 0.216 38.688 38.460 0.020 0.000 1.273 118 Y HN 0.567 nan 8.280 nan 0.000 0.546 119 F N 3.433 122.831 119.950 -0.921 0.000 2.654 119 F HA 0.455 4.985 4.527 0.004 0.000 0.308 119 F C -1.883 173.258 175.800 -1.099 0.000 1.108 119 F CA -1.533 55.938 58.000 -0.882 0.000 0.957 119 F CB 1.274 39.928 39.000 -0.578 0.000 1.309 119 F HN 0.389 nan 8.300 nan 0.000 0.446 120 N N 2.985 121.147 118.700 -0.898 0.000 2.648 120 N HA 0.440 5.182 4.740 0.004 0.000 0.261 120 N C -2.551 172.668 175.510 -0.485 0.000 1.138 120 N CA -2.386 50.273 53.050 -0.651 0.000 0.804 120 N CB 1.909 40.193 38.487 -0.338 0.000 1.237 120 N HN 0.272 nan 8.380 nan 0.000 0.532 121 P HA -0.022 nan 4.420 nan 0.000 0.215 121 P C 1.310 178.519 177.300 -0.152 0.000 1.153 121 P CA 1.153 64.163 63.100 -0.150 0.000 0.853 121 P CB 0.208 31.919 31.700 0.019 0.000 0.788 122 G N -0.048 108.661 108.800 -0.152 0.000 2.440 122 G HA2 -0.262 3.700 3.960 0.004 0.000 0.218 122 G HA3 -0.262 3.700 3.960 0.004 0.000 0.218 122 G C 1.519 176.347 174.900 -0.118 0.000 1.154 122 G CA 1.390 46.417 45.100 -0.121 0.000 0.767 122 G HN 0.448 nan 8.290 nan 0.000 0.552 123 S N -1.155 114.470 115.700 -0.124 0.000 2.577 123 S HA 0.279 4.751 4.470 0.004 0.000 0.219 123 S C 1.116 175.670 174.600 -0.076 0.000 0.962 123 S CA 0.267 58.414 58.200 -0.089 0.000 0.921 123 S CB 0.196 63.363 63.200 -0.055 0.000 0.789 123 S HN 0.324 nan 8.310 nan 0.000 0.497 124 R N 0.666 121.092 120.500 -0.123 0.000 3.525 124 R HA -0.144 4.198 4.340 0.004 0.000 0.276 124 R C -1.207 175.210 176.300 0.196 0.000 1.116 124 R CA 0.985 57.042 56.100 -0.071 0.000 0.745 124 R CB -2.175 28.023 30.300 -0.169 0.000 1.185 124 R HN 0.531 nan 8.270 nan 0.000 0.454 125 D N -0.019 120.358 120.400 -0.038 0.000 2.412 125 D HA 0.248 4.891 4.640 0.004 0.000 0.224 125 D C -0.858 175.343 176.300 -0.165 0.000 1.093 125 D CA -0.341 53.685 54.000 0.045 0.000 0.850 125 D CB 0.351 41.168 40.800 0.029 0.000 1.046 125 D HN 0.096 nan 8.370 nan 0.000 0.507 126 F N 5.354 125.478 119.950 0.291 0.000 2.449 126 F HA 0.299 4.828 4.527 0.003 0.000 0.344 126 F C -1.357 174.552 175.800 0.181 0.000 1.180 126 F CA -1.720 56.429 58.000 0.248 0.000 1.209 126 F CB 1.803 40.980 39.000 0.295 0.000 1.440 126 F HN 0.270 nan 8.300 nan 0.000 0.526 127 P HA -0.135 nan 4.420 nan 0.000 0.226 127 P C 1.339 178.730 177.300 0.152 0.000 1.153 127 P CA 0.957 64.183 63.100 0.209 0.000 0.777 127 P CB 0.307 32.129 31.700 0.203 0.000 0.794 128 A N -0.347 122.560 122.820 0.144 0.000 2.119 128 A HA 0.002 4.325 4.320 0.004 0.000 0.217 128 A C 2.229 179.816 177.584 0.006 0.000 1.153 128 A CA 0.930 53.012 52.037 0.075 0.000 0.692 128 A CB -1.195 17.844 19.000 0.066 0.000 0.799 128 A HN 0.063 nan 8.150 nan 0.000 0.458 129 V N 0.658 120.548 119.914 -0.039 0.000 2.256 129 V HA 0.005 4.127 4.120 0.004 0.000 0.240 129 V C -1.428 174.612 176.094 -0.090 0.000 1.036 129 V CA 1.364 63.547 62.300 -0.194 0.000 1.008 129 V CB -1.177 30.270 31.823 -0.626 0.000 0.648 129 V HN 0.470 nan 8.190 nan 0.000 0.453 130 P HA 0.377 nan 4.420 nan 0.000 0.293 130 P C -1.830 175.544 177.300 0.122 0.000 1.291 130 P CA -0.232 62.914 63.100 0.078 0.000 0.867 130 P CB 1.201 32.998 31.700 0.161 0.000 1.074 131 Y N -0.193 120.311 120.300 0.341 0.000 2.485 131 Y HA 0.527 5.079 4.550 0.004 0.000 0.345 131 Y C 1.086 177.245 175.900 0.433 0.000 0.998 131 Y CA -0.477 57.843 58.100 0.366 0.000 1.059 131 Y CB 2.170 40.796 38.460 0.276 0.000 1.234 131 Y HN 0.463 nan 8.280 nan 0.000 0.461 132 S N -0.710 115.341 115.700 0.584 0.000 2.810 132 S HA 0.581 5.054 4.470 0.004 0.000 0.315 132 S C 1.135 176.026 174.600 0.485 0.000 1.138 132 S CA -0.281 58.202 58.200 0.472 0.000 0.889 132 S CB 1.218 64.648 63.200 0.383 0.000 1.236 132 S HN 0.848 nan 8.310 nan 0.000 0.548 133 G N -0.195 108.746 108.800 0.236 0.000 2.485 133 G HA2 -0.178 3.785 3.960 0.004 0.000 0.221 133 G HA3 -0.178 3.785 3.960 0.004 0.000 0.221 133 G C 0.755 175.691 174.900 0.059 0.000 1.115 133 G CA 0.635 45.784 45.100 0.081 0.000 0.751 133 G HN 0.791 nan 8.290 nan 0.000 0.567 134 W N 0.678 122.096 121.300 0.196 0.000 2.525 134 W HA 0.145 4.805 4.660 0.001 0.000 0.259 134 W C 1.206 177.785 176.519 0.099 0.000 1.253 134 W CA 0.334 57.751 57.345 0.121 0.000 1.262 134 W CB 0.381 29.877 29.460 0.061 0.000 1.122 134 W HN 0.107 nan 8.180 nan 0.000 0.607 135 D N -1.202 119.357 120.400 0.264 0.000 2.368 135 D HA 0.112 4.755 4.640 0.004 0.000 0.218 135 D C -0.381 175.645 176.300 -0.458 0.000 1.112 135 D CA 0.364 54.330 54.000 -0.056 0.000 0.834 135 D CB -0.146 40.601 40.800 -0.090 0.000 0.953 135 D HN 0.023 nan 8.370 nan 0.000 0.505 136 F N 0.154 120.126 119.950 0.037 0.000 2.598 136 F HA 0.318 4.847 4.527 0.003 0.000 0.327 136 F C 1.354 177.173 175.800 0.030 0.000 1.057 136 F CA -1.071 56.929 58.000 0.001 0.000 0.957 136 F CB 0.948 39.947 39.000 -0.001 0.000 1.278 136 F HN -0.385 nan 8.300 nan 0.000 0.484 137 N N 0.909 119.745 118.700 0.226 0.000 2.362 137 N HA -0.039 4.704 4.740 0.004 0.000 0.204 137 N C 0.765 176.350 175.510 0.125 0.000 1.166 137 N CA 0.338 53.479 53.050 0.153 0.000 0.831 137 N CB -0.289 38.282 38.487 0.141 0.000 1.008 137 N HN 0.544 nan 8.380 nan 0.000 0.472 138 D N -0.076 120.396 120.400 0.121 0.000 2.158 138 D HA -0.132 4.510 4.640 0.004 0.000 0.197 138 D C 1.717 178.046 176.300 0.048 0.000 0.995 138 D CA 1.110 55.147 54.000 0.062 0.000 0.846 138 D CB -0.091 40.725 40.800 0.027 0.000 0.941 138 D HN 0.348 nan 8.370 nan 0.000 0.456 139 G N 0.252 109.087 108.800 0.058 0.000 2.623 139 G HA2 -0.153 3.809 3.960 0.004 0.000 0.214 139 G HA3 -0.153 3.809 3.960 0.004 0.000 0.214 139 G C 1.556 176.495 174.900 0.065 0.000 1.138 139 G CA 0.071 45.203 45.100 0.053 0.000 0.794 139 G HN 0.200 nan 8.290 nan 0.000 0.535 140 K N -0.475 119.974 120.400 0.081 0.000 2.166 140 K HA 0.061 4.384 4.320 0.004 0.000 0.201 140 K C 0.952 177.606 176.600 0.090 0.000 1.052 140 K CA -0.136 56.205 56.287 0.090 0.000 0.969 140 K CB -0.118 32.449 32.500 0.113 0.000 0.761 140 K HN 0.220 nan 8.250 nan 0.000 0.459 141 c N 2.489 121.139 118.600 0.085 0.000 2.611 141 c HA 0.071 4.643 4.570 0.004 0.000 0.416 141 c C 1.026 175.150 174.090 0.056 0.000 1.366 141 c CA 0.212 56.585 56.329 0.073 0.000 1.761 141 c CB -0.168 42.377 42.510 0.058 0.000 2.619 141 c HN 0.440 nan 8.230 nan 0.000 0.606 142 K N 2.370 122.802 120.400 0.054 0.000 2.358 142 K HA 0.085 4.407 4.320 0.004 0.000 0.200 142 K C 0.889 177.507 176.600 0.030 0.000 1.030 142 K CA 0.149 56.462 56.287 0.042 0.000 1.097 142 K CB 0.245 32.773 32.500 0.048 0.000 0.862 142 K HN 0.897 nan 8.250 nan 0.000 0.534 143 T N -2.618 111.951 114.554 0.026 0.000 2.868 143 T HA 0.186 4.538 4.350 0.004 0.000 0.292 143 T C 1.460 176.165 174.700 0.009 0.000 1.028 143 T CA -0.389 61.720 62.100 0.015 0.000 1.059 143 T CB 1.689 70.563 68.868 0.010 0.000 0.991 143 T HN 0.134 nan 8.240 nan 0.000 0.531 144 G N 0.780 109.582 108.800 0.004 0.000 2.422 144 G HA2 -0.195 3.767 3.960 0.004 0.000 0.218 144 G HA3 -0.195 3.767 3.960 0.004 0.000 0.218 144 G C 1.751 176.648 174.900 -0.005 0.000 1.146 144 G CA 0.872 45.972 45.100 -0.000 0.000 0.769 144 G HN 0.961 nan 8.290 nan 0.000 0.547 145 S N -0.763 114.932 115.700 -0.008 0.000 2.446 145 S HA 0.328 4.801 4.470 0.004 0.000 0.225 145 S C 2.040 176.630 174.600 -0.016 0.000 1.016 145 S CA 1.111 59.301 58.200 -0.015 0.000 0.943 145 S CB -0.085 63.103 63.200 -0.020 0.000 0.786 145 S HN 1.564 nan 8.310 nan 0.000 0.508 146 G N 0.828 109.623 108.800 -0.008 0.000 2.176 146 G HA2 -0.184 3.779 3.960 0.004 0.000 0.253 146 G HA3 -0.184 3.779 3.960 0.004 0.000 0.253 146 G C -0.398 174.496 174.900 -0.010 0.000 0.979 146 G CA 0.291 45.388 45.100 -0.005 0.000 0.641 146 G HN 0.570 nan 8.290 nan 0.000 0.530 147 D N -0.211 120.177 120.400 -0.019 0.000 2.384 147 D HA 0.582 5.225 4.640 0.004 0.000 0.250 147 D C 1.006 177.292 176.300 -0.024 0.000 1.029 147 D CA -0.665 53.315 54.000 -0.032 0.000 0.990 147 D CB 0.914 41.686 40.800 -0.047 0.000 1.175 147 D HN 0.229 nan 8.370 nan 0.000 0.532 148 I N 1.212 121.762 120.570 -0.034 0.000 2.598 148 I HA -0.018 4.154 4.170 0.004 0.000 0.284 148 I C 1.276 177.380 176.117 -0.021 0.000 1.140 148 I CA 0.633 61.922 61.300 -0.018 0.000 1.420 148 I CB 0.426 38.418 38.000 -0.013 0.000 1.387 148 I HN 0.319 nan 8.210 nan 0.000 0.553 149 E N 3.439 123.633 120.200 -0.011 0.000 2.421 149 E HA 0.094 4.447 4.350 0.004 0.000 0.209 149 E C 0.017 176.611 176.600 -0.009 0.000 0.871 149 E CA 0.060 56.453 56.400 -0.013 0.000 1.064 149 E CB 0.533 30.228 29.700 -0.009 0.000 1.075 149 E HN 0.498 nan 8.360 nan 0.000 0.513 150 N N 0.638 119.336 118.700 -0.003 0.000 2.558 150 N HA 0.124 4.866 4.740 0.004 0.000 0.285 150 N C 0.072 175.581 175.510 -0.003 0.000 1.112 150 N CA -0.080 52.969 53.050 -0.003 0.000 0.857 150 N CB 1.062 39.549 38.487 -0.000 0.000 1.376 150 N HN -0.094 nan 8.380 nan 0.000 0.526 151 M N 1.176 120.772 119.600 -0.006 0.000 2.630 151 M HA 0.027 4.509 4.480 0.004 0.000 0.254 151 M C 0.547 176.836 176.300 -0.019 0.000 1.092 151 M CA 0.403 55.695 55.300 -0.014 0.000 1.087 151 M CB -0.324 32.266 32.600 -0.016 0.000 1.453 151 M HN 0.383 nan 8.290 nan 0.000 0.509 152 N N 0.981 119.674 118.700 -0.011 0.000 2.459 152 N HA -0.072 4.670 4.740 0.004 0.000 0.181 152 N C 0.180 175.688 175.510 -0.003 0.000 1.046 152 N CA 0.766 53.812 53.050 -0.007 0.000 0.904 152 N CB -0.070 38.415 38.487 -0.003 0.000 0.964 152 N HN 0.306 nan 8.380 nan 0.000 0.444 153 D N 0.125 120.523 120.400 -0.002 0.000 2.467 153 D HA 0.361 5.003 4.640 0.004 0.000 0.220 153 D C 0.772 177.068 176.300 -0.007 0.000 1.103 153 D CA -0.500 53.505 54.000 0.008 0.000 0.886 153 D CB 0.855 41.666 40.800 0.017 0.000 1.025 153 D HN 0.032 nan 8.370 nan 0.000 0.514 154 A N 2.948 125.761 122.820 -0.012 0.000 2.024 154 A HA -0.163 4.160 4.320 0.004 0.000 0.220 154 A C 2.028 179.539 177.584 -0.121 0.000 1.164 154 A CA 1.695 53.688 52.037 -0.073 0.000 0.643 154 A CB -0.469 18.503 19.000 -0.046 0.000 0.806 154 A HN 0.580 nan 8.150 nan 0.000 0.451 155 T N 0.447 115.025 114.554 0.040 0.000 2.701 155 T HA -0.186 4.166 4.350 0.004 0.000 0.263 155 T C 2.125 176.868 174.700 0.070 0.000 1.040 155 T CA 1.734 63.932 62.100 0.163 0.000 1.147 155 T CB -0.320 68.696 68.868 0.247 0.000 0.865 155 T HN 0.891 nan 8.240 nan 0.000 0.426 156 Q N 0.895 120.721 119.800 0.043 0.000 2.224 156 Q HA -0.009 4.333 4.340 0.004 0.000 0.203 156 Q C 2.107 178.111 176.000 0.007 0.000 0.970 156 Q CA 1.003 56.827 55.803 0.036 0.000 0.865 156 Q CB -0.620 28.137 28.738 0.032 0.000 0.922 156 Q HN 0.309 nan 8.270 nan 0.000 0.445 157 V N 0.947 120.839 119.914 -0.036 0.000 2.490 157 V HA -0.212 3.911 4.120 0.004 0.000 0.250 157 V C 2.023 178.104 176.094 -0.023 0.000 1.061 157 V CA 1.994 64.285 62.300 -0.015 0.000 1.064 157 V CB -0.424 31.338 31.823 -0.101 0.000 0.670 157 V HN 0.286 nan 8.190 nan 0.000 0.461 158 R N -0.297 120.078 120.500 -0.209 0.000 2.156 158 R HA 0.068 4.410 4.340 0.004 0.000 0.207 158 R C 1.597 177.869 176.300 -0.047 0.000 1.040 158 R CA 0.806 56.716 56.100 -0.316 0.000 1.013 158 R CB -0.260 29.374 30.300 -1.111 0.000 0.931 158 R HN 0.428 nan 8.270 nan 0.000 0.465 159 D N -1.327 119.107 120.400 0.057 0.000 2.389 159 D HA 0.122 4.765 4.640 0.004 0.000 0.206 159 D C -0.032 176.327 176.300 0.099 0.000 1.055 159 D CA 0.262 54.349 54.000 0.146 0.000 0.856 159 D CB 0.350 41.277 40.800 0.211 0.000 0.957 159 D HN 0.065 nan 8.370 nan 0.000 0.509 160 c N 0.530 119.168 118.600 0.062 0.000 2.407 160 c HA 0.501 5.074 4.570 0.004 0.000 0.366 160 c C 0.631 174.728 174.090 0.011 0.000 1.213 160 c CA -0.996 55.357 56.329 0.039 0.000 2.011 160 c CB 1.435 43.961 42.510 0.025 0.000 2.306 160 c HN 0.036 nan 8.230 nan 0.000 0.527 161 R N 1.113 121.606 120.500 -0.012 0.000 2.316 161 R HA 0.296 4.638 4.340 0.004 0.000 0.314 161 R C -0.572 175.658 176.300 -0.117 0.000 1.069 161 R CA -0.428 55.642 56.100 -0.050 0.000 0.959 161 R CB 0.249 30.521 30.300 -0.046 0.000 0.987 161 R HN 0.478 nan 8.270 nan 0.000 0.446 162 L N 3.475 124.575 121.223 -0.204 0.000 2.565 162 L HA -0.026 4.316 4.340 0.004 0.000 0.275 162 L C -0.024 176.686 176.870 -0.266 0.000 1.137 162 L CA 0.924 55.571 54.840 -0.322 0.000 0.915 162 L CB 0.332 42.052 42.059 -0.566 0.000 1.232 162 L HN 0.754 nan 8.230 nan 0.000 0.473 163 S N 3.954 119.534 115.700 -0.199 0.000 3.581 163 S HA -0.182 4.290 4.470 0.004 0.000 0.354 163 S C 1.192 175.696 174.600 -0.160 0.000 1.059 163 S CA 1.193 59.288 58.200 -0.175 0.000 1.060 163 S CB -1.861 61.214 63.200 -0.208 0.000 0.908 163 S HN 1.807 nan 8.310 nan 0.000 0.475 164 G N -0.837 107.885 108.800 -0.131 0.000 2.179 164 G HA2 -0.298 3.665 3.960 0.004 0.000 0.260 164 G HA3 -0.298 3.665 3.960 0.004 0.000 0.260 164 G C -0.009 174.832 174.900 -0.099 0.000 0.977 164 G CA 0.187 45.227 45.100 -0.100 0.000 0.641 164 G HN 0.703 nan 8.290 nan 0.000 0.533 165 L N 1.267 122.401 121.223 -0.148 0.000 2.418 165 L HA 0.338 4.680 4.340 0.004 0.000 0.274 165 L C 1.353 178.200 176.870 -0.038 0.000 1.135 165 L CA -0.609 54.148 54.840 -0.139 0.000 0.870 165 L CB 0.687 42.514 42.059 -0.387 0.000 1.154 165 L HN 0.105 nan 8.230 nan 0.000 0.462 166 L N 3.604 124.838 121.223 0.018 0.000 2.628 166 L HA -0.071 4.271 4.340 0.004 0.000 0.274 166 L C 0.228 177.246 176.870 0.248 0.000 1.209 166 L CA 0.302 55.167 54.840 0.041 0.000 0.930 166 L CB -0.067 41.897 42.059 -0.159 0.000 1.183 166 L HN 0.571 nan 8.230 nan 0.000 0.492 167 D N 3.988 124.544 120.400 0.260 0.000 2.347 167 D HA 0.323 4.966 4.640 0.004 0.000 0.235 167 D C -0.210 176.226 176.300 0.227 0.000 1.149 167 D CA -0.337 53.797 54.000 0.222 0.000 0.850 167 D CB 0.777 41.658 40.800 0.135 0.000 1.061 167 D HN 0.252 nan 8.370 nan 0.000 0.487 168 L N 2.501 123.747 121.223 0.038 0.000 2.456 168 L HA 0.227 4.570 4.340 0.004 0.000 0.272 168 L C 0.754 177.544 176.870 -0.134 0.000 1.189 168 L CA -0.537 54.135 54.840 -0.281 0.000 0.846 168 L CB 0.740 42.567 42.059 -0.387 0.000 1.111 168 L HN 0.505 nan 8.230 nan 0.000 0.475 169 A N 5.339 128.046 122.820 -0.188 0.000 2.990 169 A HA 0.282 4.605 4.320 0.004 0.000 0.282 169 A C 1.052 178.631 177.584 -0.008 0.000 1.688 169 A CA -0.323 51.696 52.037 -0.030 0.000 1.391 169 A CB -0.599 18.405 19.000 0.007 0.000 1.112 169 A HN 0.815 nan 8.150 nan 0.000 0.588 170 L N 1.149 122.388 121.223 0.027 0.000 2.622 170 L HA -0.036 4.306 4.340 0.004 0.000 0.233 170 L C 2.272 179.179 176.870 0.061 0.000 1.156 170 L CA 0.812 55.675 54.840 0.039 0.000 0.866 170 L CB -0.250 41.849 42.059 0.066 0.000 0.980 170 L HN 0.690 nan 8.230 nan 0.000 0.448 171 G N 0.019 108.861 108.800 0.069 0.000 2.650 171 G HA2 -0.076 3.886 3.960 0.004 0.000 0.214 171 G HA3 -0.076 3.886 3.960 0.004 0.000 0.214 171 G C 0.751 175.671 174.900 0.035 0.000 1.136 171 G CA -0.112 45.012 45.100 0.040 0.000 0.789 171 G HN 0.247 nan 8.290 nan 0.000 0.536 172 K N 0.577 121.008 120.400 0.051 0.000 2.201 172 K HA 0.175 4.497 4.320 0.004 0.000 0.278 172 K C 0.353 176.998 176.600 0.075 0.000 1.027 172 K CA -0.330 56.000 56.287 0.073 0.000 0.909 172 K CB 1.783 34.350 32.500 0.112 0.000 1.062 172 K HN -0.063 nan 8.250 nan 0.000 0.465 173 D N 1.863 122.306 120.400 0.072 0.000 2.158 173 D HA -0.253 4.389 4.640 0.004 0.000 0.197 173 D C 1.450 177.802 176.300 0.086 0.000 0.995 173 D CA 1.529 55.566 54.000 0.061 0.000 0.846 173 D CB 0.050 40.883 40.800 0.054 0.000 0.941 173 D HN 0.620 nan 8.370 nan 0.000 0.456 174 Y N 0.280 120.600 120.300 0.033 0.000 2.145 174 Y HA -0.195 4.358 4.550 0.005 0.000 0.286 174 Y C 2.120 178.075 175.900 0.092 0.000 1.145 174 Y CA 1.526 59.660 58.100 0.056 0.000 1.148 174 Y CB -0.488 38.014 38.460 0.070 0.000 0.981 174 Y HN -0.075 nan 8.280 nan 0.000 0.507 175 V N 0.866 120.825 119.914 0.076 0.000 2.307 175 V HA -0.304 3.818 4.120 0.004 0.000 0.245 175 V C 2.369 178.440 176.094 -0.038 0.000 1.045 175 V CA 2.289 64.613 62.300 0.039 0.000 1.024 175 V CB -0.666 31.164 31.823 0.013 0.000 0.651 175 V HN 0.336 nan 8.190 nan 0.000 0.449 176 R N 0.161 120.639 120.500 -0.035 0.000 2.105 176 R HA -0.153 4.190 4.340 0.004 0.000 0.239 176 R C 2.538 178.777 176.300 -0.102 0.000 1.135 176 R CA 1.804 57.870 56.100 -0.057 0.000 0.967 176 R CB -0.527 29.754 30.300 -0.031 0.000 0.861 176 R HN 0.452 nan 8.270 nan 0.000 0.442 177 S N 0.425 116.050 115.700 -0.125 0.000 2.387 177 S HA -0.037 4.435 4.470 0.004 0.000 0.226 177 S C 1.652 176.128 174.600 -0.208 0.000 1.026 177 S CA 0.876 58.986 58.200 -0.150 0.000 0.972 177 S CB 0.065 63.189 63.200 -0.127 0.000 0.814 177 S HN 0.178 nan 8.310 nan 0.000 0.477 178 K N 1.461 121.686 120.400 -0.291 0.000 2.097 178 K HA 0.105 4.427 4.320 0.004 0.000 0.205 178 K C 1.902 178.350 176.600 -0.254 0.000 1.050 178 K CA 0.882 57.007 56.287 -0.270 0.000 0.938 178 K CB -0.670 31.633 32.500 -0.328 0.000 0.718 178 K HN 0.395 nan 8.250 nan 0.000 0.442 179 I N 1.039 121.479 120.570 -0.217 0.000 2.202 179 I HA -0.249 3.923 4.170 0.004 0.000 0.242 179 I C 2.402 178.357 176.117 -0.269 0.000 1.091 179 I CA 1.205 62.327 61.300 -0.296 0.000 1.368 179 I CB -0.375 37.521 38.000 -0.172 0.000 1.058 179 I HN 0.034 nan 8.210 nan 0.000 0.410 180 A N 0.174 122.861 122.820 -0.220 0.000 1.933 180 A HA -0.270 4.053 4.320 0.004 0.000 0.218 180 A C 2.294 179.746 177.584 -0.221 0.000 1.175 180 A CA 1.906 53.807 52.037 -0.225 0.000 0.628 180 A CB -0.660 18.236 19.000 -0.172 0.000 0.814 180 A HN 0.517 nan 8.150 nan 0.000 0.444 181 E N -1.366 118.727 120.200 -0.180 0.000 2.058 181 E HA -0.273 4.079 4.350 0.004 0.000 0.194 181 E C 1.859 178.412 176.600 -0.079 0.000 0.997 181 E CA 1.734 58.056 56.400 -0.130 0.000 0.801 181 E CB -0.378 29.260 29.700 -0.104 0.000 0.746 181 E HN 0.714 nan 8.360 nan 0.000 0.450 182 Y N 0.848 120.981 120.300 -0.278 0.000 2.145 182 Y HA -0.172 4.381 4.550 0.004 0.000 0.286 182 Y C 2.066 177.860 175.900 -0.177 0.000 1.145 182 Y CA 1.989 59.938 58.100 -0.253 0.000 1.148 182 Y CB -0.377 37.688 38.460 -0.657 0.000 0.981 182 Y HN 0.041 nan 8.280 nan 0.000 0.507 183 M N 0.103 119.401 119.600 -0.503 0.000 2.213 183 M HA -0.209 4.274 4.480 0.004 0.000 0.263 183 M C 1.676 177.833 176.300 -0.238 0.000 1.062 183 M CA 1.518 56.486 55.300 -0.553 0.000 1.105 183 M CB -0.371 31.790 32.600 -0.731 0.000 1.385 183 M HN 0.241 nan 8.290 nan 0.000 0.417 184 N N -0.426 118.122 118.700 -0.253 0.000 2.270 184 N HA -0.145 4.597 4.740 0.004 0.000 0.181 184 N C 1.527 176.990 175.510 -0.079 0.000 1.016 184 N CA 1.050 53.922 53.050 -0.297 0.000 0.870 184 N CB -0.578 37.532 38.487 -0.628 0.000 0.979 184 N HN 0.555 nan 8.380 nan 0.000 0.431 185 H N 0.703 119.689 119.070 -0.139 0.000 2.289 185 H HA -0.065 4.493 4.556 0.004 0.000 0.296 185 H C 1.937 177.252 175.328 -0.022 0.000 1.091 185 H CA 1.315 57.334 56.048 -0.047 0.000 1.274 185 H CB 0.061 29.809 29.762 -0.024 0.000 1.364 185 H HN 0.083 nan 8.280 nan 0.000 0.490 186 L N 0.257 121.428 121.223 -0.086 0.000 2.027 186 L HA -0.182 4.161 4.340 0.004 0.000 0.206 186 L C 2.731 179.606 176.870 0.009 0.000 1.074 186 L CA 0.959 55.742 54.840 -0.094 0.000 0.745 186 L CB -0.315 41.651 42.059 -0.156 0.000 0.898 186 L HN 0.354 nan 8.230 nan 0.000 0.433 187 I N 0.105 120.704 120.570 0.048 0.000 2.163 187 I HA -0.331 3.842 4.170 0.004 0.000 0.243 187 I C 2.069 178.253 176.117 0.112 0.000 1.085 187 I CA 1.395 62.724 61.300 0.047 0.000 1.347 187 I CB -0.399 37.648 38.000 0.078 0.000 1.044 187 I HN 0.300 nan 8.210 nan 0.000 0.408 188 D N 0.698 121.193 120.400 0.160 0.000 2.178 188 D HA -0.093 4.550 4.640 0.004 0.000 0.202 188 D C 2.218 178.647 176.300 0.215 0.000 0.974 188 D CA 1.115 55.240 54.000 0.208 0.000 0.841 188 D CB -0.182 40.755 40.800 0.228 0.000 0.953 188 D HN 0.351 nan 8.370 nan 0.000 0.478 189 I N -0.079 120.607 120.570 0.193 0.000 2.335 189 I HA -0.153 4.020 4.170 0.004 0.000 0.251 189 I C 1.640 177.882 176.117 0.209 0.000 1.129 189 I CA 1.482 62.897 61.300 0.191 0.000 1.402 189 I CB 0.009 38.106 38.000 0.162 0.000 1.069 189 I HN 0.188 nan 8.210 nan 0.000 0.424 190 G N 0.367 109.266 108.800 0.166 0.000 2.200 190 G HA2 -0.132 3.830 3.960 0.004 0.000 0.145 190 G HA3 -0.132 3.830 3.960 0.004 0.000 0.145 190 G C 0.261 175.142 174.900 -0.032 0.000 1.021 190 G CA -0.094 45.122 45.100 0.193 0.000 0.720 190 G HN 0.236 nan 8.290 nan 0.000 0.494 191 V N -0.799 119.026 119.914 -0.149 0.000 2.843 191 V HA 0.699 4.822 4.120 0.004 0.000 0.305 191 V C 1.286 177.122 176.094 -0.430 0.000 1.065 191 V CA 0.980 63.075 62.300 -0.342 0.000 1.116 191 V CB 1.448 33.023 31.823 -0.414 0.000 0.968 191 V HN 1.341 nan 8.190 nan 0.000 0.487 192 A N 2.762 125.237 122.820 -0.574 0.000 2.267 192 A HA 0.760 5.082 4.320 0.004 0.000 0.213 192 A C 1.182 178.555 177.584 -0.353 0.000 1.192 192 A CA 0.673 52.362 52.037 -0.579 0.000 0.851 192 A CB -0.503 18.186 19.000 -0.519 0.000 0.881 192 A HN 2.190 nan 8.150 nan 0.000 0.494 193 G N -1.903 106.623 108.800 -0.457 0.000 2.317 193 G HA2 0.443 4.406 3.960 0.004 0.000 0.293 193 G HA3 0.443 4.406 3.960 0.004 0.000 0.293 193 G C -1.654 172.867 174.900 -0.632 0.000 1.287 193 G CA -0.758 44.205 45.100 -0.230 0.000 0.850 193 G HN 0.242 nan 8.290 nan 0.000 0.515 194 F N -0.056 119.871 119.950 -0.038 0.000 2.581 194 F HA 0.647 5.176 4.527 0.004 0.000 0.311 194 F C 0.271 175.676 175.800 -0.658 0.000 1.113 194 F CA -0.852 57.007 58.000 -0.235 0.000 0.935 194 F CB 2.448 41.317 39.000 -0.218 0.000 1.232 194 F HN 0.443 nan 8.300 nan 0.000 0.445 195 R N 4.062 124.216 120.500 -0.577 0.000 2.216 195 R HA 0.398 4.740 4.340 0.004 0.000 0.332 195 R C -1.043 175.087 176.300 -0.283 0.000 1.056 195 R CA -0.360 55.220 56.100 -0.865 0.000 0.901 195 R CB 0.336 30.280 30.300 -0.593 0.000 1.039 195 R HN 0.577 nan 8.270 nan 0.000 0.456 196 I N 4.504 124.931 120.570 -0.239 0.000 2.308 196 I HA 0.044 4.216 4.170 0.004 0.000 0.293 196 I C 0.386 176.490 176.117 -0.021 0.000 1.078 196 I CA -0.519 60.724 61.300 -0.094 0.000 1.292 196 I CB 0.294 38.239 38.000 -0.092 0.000 1.423 196 I HN 0.604 nan 8.210 nan 0.000 0.493 197 D N 5.634 126.068 120.400 0.057 0.000 2.443 197 D HA 0.296 4.938 4.640 0.004 0.000 0.239 197 D C 0.962 177.337 176.300 0.124 0.000 1.136 197 D CA 0.478 54.563 54.000 0.141 0.000 0.879 197 D CB 0.809 41.769 40.800 0.266 0.000 1.195 197 D HN 0.781 nan 8.370 nan 0.000 0.443 198 A N 2.686 125.596 122.820 0.150 0.000 2.791 198 A HA -0.236 4.086 4.320 0.004 0.000 0.292 198 A C 1.804 179.454 177.584 0.110 0.000 1.487 198 A CA 1.151 53.314 52.037 0.211 0.000 0.760 198 A CB -2.131 17.062 19.000 0.322 0.000 1.031 198 A HN 0.446 nan 8.150 nan 0.000 0.503 199 S N -0.618 115.059 115.700 -0.039 0.000 2.399 199 S HA -0.149 4.323 4.470 0.004 0.000 0.231 199 S C 1.816 176.245 174.600 -0.286 0.000 1.022 199 S CA 1.464 59.568 58.200 -0.161 0.000 0.983 199 S CB -0.144 62.876 63.200 -0.300 0.000 0.803 199 S HN 0.843 nan 8.310 nan 0.000 0.480 200 K N 0.692 120.862 120.400 -0.384 0.000 2.211 200 K HA -0.144 4.179 4.320 0.004 0.000 0.204 200 K C 1.001 177.346 176.600 -0.426 0.000 1.047 200 K CA 1.155 57.183 56.287 -0.432 0.000 0.935 200 K CB -0.115 32.064 32.500 -0.535 0.000 0.728 200 K HN 0.464 nan 8.250 nan 0.000 0.452 201 H N -0.531 118.496 119.070 -0.072 0.000 2.526 201 H HA 0.186 4.744 4.556 0.004 0.000 0.274 201 H C 0.012 175.284 175.328 -0.093 0.000 0.999 201 H CA 0.323 56.321 56.048 -0.083 0.000 1.157 201 H CB 0.079 29.825 29.762 -0.028 0.000 1.407 201 H HN 0.173 nan 8.280 nan 0.000 0.568 202 M N -0.307 119.291 119.600 -0.003 0.000 2.530 202 M HA 0.192 4.674 4.480 0.004 0.000 0.307 202 M C -1.001 175.303 176.300 0.007 0.000 1.161 202 M CA -0.852 54.463 55.300 0.024 0.000 0.903 202 M CB 2.386 35.056 32.600 0.116 0.000 1.711 202 M HN -0.001 nan 8.290 nan 0.000 0.451 203 W N 2.595 123.945 121.300 0.083 0.000 2.251 203 W HA 0.195 4.857 4.660 0.004 0.000 0.327 203 W C -1.745 174.761 176.519 -0.023 0.000 1.361 203 W CA -0.907 56.447 57.345 0.014 0.000 1.234 203 W CB -0.236 29.221 29.460 -0.004 0.000 1.212 203 W HN 0.498 nan 8.180 nan 0.000 0.557 204 P HA -0.239 nan 4.420 nan 0.000 0.217 204 P C 1.714 179.032 177.300 0.030 0.000 1.151 204 P CA 2.558 65.585 63.100 -0.123 0.000 0.849 204 P CB 0.075 31.549 31.700 -0.377 0.000 0.787 205 G N -0.954 107.891 108.800 0.074 0.000 2.443 205 G HA2 -0.203 3.760 3.960 0.004 0.000 0.219 205 G HA3 -0.203 3.760 3.960 0.004 0.000 0.219 205 G C 1.201 176.136 174.900 0.059 0.000 1.131 205 G CA 0.634 45.761 45.100 0.046 0.000 0.775 205 G HN 0.188 nan 8.290 nan 0.000 0.547 206 D N 0.643 121.117 120.400 0.123 0.000 2.123 206 D HA -0.016 4.626 4.640 0.004 0.000 0.200 206 D C 2.587 178.928 176.300 0.068 0.000 0.976 206 D CA 0.251 54.313 54.000 0.103 0.000 0.831 206 D CB -0.114 40.790 40.800 0.174 0.000 0.974 206 D HN 0.337 nan 8.370 nan 0.000 0.469 207 I N 1.100 121.723 120.570 0.087 0.000 2.163 207 I HA -0.267 3.905 4.170 0.004 0.000 0.243 207 I C 2.497 178.625 176.117 0.018 0.000 1.085 207 I CA 1.069 62.400 61.300 0.052 0.000 1.347 207 I CB -0.257 37.805 38.000 0.103 0.000 1.044 207 I HN -0.029 nan 8.210 nan 0.000 0.408 208 K N 1.650 122.067 120.400 0.029 0.000 2.032 208 K HA -0.235 4.087 4.320 0.004 0.000 0.209 208 K C 2.142 178.741 176.600 -0.003 0.000 1.048 208 K CA 1.949 58.244 56.287 0.013 0.000 0.927 208 K CB -0.182 32.329 32.500 0.019 0.000 0.712 208 K HN 0.330 nan 8.250 nan 0.000 0.441 209 A N 1.161 123.981 122.820 0.000 0.000 1.972 209 A HA -0.104 4.219 4.320 0.004 0.000 0.219 209 A C 2.194 179.762 177.584 -0.027 0.000 1.169 209 A CA 1.284 53.315 52.037 -0.009 0.000 0.635 209 A CB -0.390 18.608 19.000 -0.003 0.000 0.810 209 A HN 0.354 nan 8.150 nan 0.000 0.446 210 I N -0.407 120.140 120.570 -0.038 0.000 2.233 210 I HA -0.209 3.963 4.170 0.004 0.000 0.243 210 I C 2.220 178.281 176.117 -0.094 0.000 1.093 210 I CA 0.959 62.213 61.300 -0.076 0.000 1.380 210 I CB -0.298 37.644 38.000 -0.097 0.000 1.067 210 I HN 0.262 nan 8.210 nan 0.000 0.413 211 L N 0.406 121.581 121.223 -0.081 0.000 2.131 211 L HA -0.245 4.098 4.340 0.004 0.000 0.210 211 L C 2.119 178.959 176.870 -0.050 0.000 1.092 211 L CA 1.568 56.360 54.840 -0.081 0.000 0.759 211 L CB -0.822 41.197 42.059 -0.066 0.000 0.903 211 L HN 0.340 nan 8.230 nan 0.000 0.435 212 D N 0.524 120.904 120.400 -0.033 0.000 2.221 212 D HA -0.207 4.436 4.640 0.004 0.000 0.204 212 D C 1.929 178.221 176.300 -0.014 0.000 0.982 212 D CA 1.205 55.195 54.000 -0.016 0.000 0.857 212 D CB 0.146 40.940 40.800 -0.010 0.000 0.934 212 D HN 0.209 nan 8.370 nan 0.000 0.475 213 K N -0.510 119.870 120.400 -0.034 0.000 2.426 213 K HA 0.137 4.460 4.320 0.004 0.000 0.193 213 K C 0.189 176.768 176.600 -0.035 0.000 1.028 213 K CA -0.065 56.203 56.287 -0.032 0.000 1.047 213 K CB 0.443 32.908 32.500 -0.059 0.000 0.821 213 K HN 0.258 nan 8.250 nan 0.000 0.513 214 L N 1.538 122.735 121.223 -0.044 0.000 2.371 214 L HA 0.156 4.498 4.340 0.004 0.000 0.272 214 L C 0.582 177.498 176.870 0.077 0.000 1.124 214 L CA -0.426 54.382 54.840 -0.054 0.000 0.816 214 L CB 0.495 42.513 42.059 -0.069 0.000 1.129 214 L HN 0.211 nan 8.230 nan 0.000 0.448 215 H N 1.378 120.441 119.070 -0.011 0.000 2.757 215 H HA 0.041 4.600 4.556 0.004 0.000 0.370 215 H C -0.079 175.248 175.328 -0.003 0.000 1.172 215 H CA -0.582 55.466 56.048 -0.001 0.000 1.426 215 H CB 0.617 30.386 29.762 0.011 0.000 1.438 215 H HN 0.585 nan 8.280 nan 0.000 0.612 216 N N 0.507 119.280 118.700 0.122 0.000 2.371 216 N HA 0.054 4.796 4.740 0.004 0.000 0.243 216 N C -0.261 175.283 175.510 0.055 0.000 1.287 216 N CA -0.475 52.608 53.050 0.056 0.000 0.911 216 N CB 0.667 39.173 38.487 0.032 0.000 1.142 216 N HN 0.228 nan 8.380 nan 0.000 0.451 217 L N 1.076 122.286 121.223 -0.022 0.000 2.473 217 L HA 0.029 4.371 4.340 0.004 0.000 0.268 217 L C 1.077 178.025 176.870 0.131 0.000 1.215 217 L CA -0.279 54.511 54.840 -0.084 0.000 0.823 217 L CB 0.116 41.860 42.059 -0.526 0.000 1.099 217 L HN 0.632 nan 8.230 nan 0.000 0.483 218 N N 1.050 119.912 118.700 0.270 0.000 2.365 218 N HA -0.101 4.641 4.740 0.004 0.000 0.265 218 N C 0.847 176.555 175.510 0.330 0.000 1.288 218 N CA 0.309 53.557 53.050 0.330 0.000 0.869 218 N CB 0.881 39.644 38.487 0.460 0.000 1.071 218 N HN 0.669 nan 8.380 nan 0.000 0.480 219 S N 2.762 118.546 115.700 0.140 0.000 2.607 219 S HA 0.029 4.502 4.470 0.004 0.000 0.224 219 S C 1.127 175.714 174.600 -0.021 0.000 0.969 219 S CA -0.057 58.193 58.200 0.083 0.000 0.927 219 S CB 0.039 63.259 63.200 0.035 0.000 0.772 219 S HN 0.561 nan 8.310 nan 0.000 0.533 220 N N 0.726 119.343 118.700 -0.139 0.000 2.216 220 N HA 0.011 4.753 4.740 0.004 0.000 0.183 220 N C 0.767 176.040 175.510 -0.394 0.000 1.017 220 N CA 1.088 53.912 53.050 -0.377 0.000 0.861 220 N CB -0.100 37.938 38.487 -0.750 0.000 0.986 220 N HN 0.603 nan 8.380 nan 0.000 0.428 221 W N -0.242 120.964 121.300 -0.156 0.000 2.915 221 W HA 0.291 4.953 4.660 0.004 0.000 0.276 221 W C -0.143 176.008 176.519 -0.614 0.000 1.215 221 W CA -0.197 56.880 57.345 -0.446 0.000 1.514 221 W CB 0.059 29.093 29.460 -0.710 0.000 1.017 221 W HN -0.166 nan 8.180 nan 0.000 0.598 222 F N 0.829 120.885 119.950 0.176 0.000 2.532 222 F HA 0.439 4.968 4.527 0.004 0.000 0.321 222 F C -1.958 173.875 175.800 0.054 0.000 1.089 222 F CA -2.836 55.225 58.000 0.101 0.000 0.926 222 F CB 0.272 39.326 39.000 0.090 0.000 1.168 222 F HN -0.454 nan 8.300 nan 0.000 0.459 223 P HA 0.008 nan 4.420 nan 0.000 0.266 223 P C -0.649 176.721 177.300 0.117 0.000 1.193 223 P CA -0.063 63.110 63.100 0.123 0.000 0.770 223 P CB 0.446 32.207 31.700 0.102 0.000 0.836 224 E N 1.100 121.344 120.200 0.072 0.000 2.452 224 E HA 0.221 4.573 4.350 0.004 0.000 0.261 224 E C 1.224 177.854 176.600 0.051 0.000 0.987 224 E CA 1.182 57.615 56.400 0.055 0.000 0.926 224 E CB -0.278 29.440 29.700 0.031 0.000 0.934 224 E HN 0.767 nan 8.360 nan 0.000 0.452 225 G N 2.620 111.446 108.800 0.044 0.000 2.141 225 G HA2 -0.286 3.676 3.960 0.004 0.000 0.242 225 G HA3 -0.286 3.676 3.960 0.004 0.000 0.242 225 G C 0.183 175.104 174.900 0.036 0.000 0.982 225 G CA 0.129 45.250 45.100 0.035 0.000 0.662 225 G HN 0.466 nan 8.290 nan 0.000 0.527 226 S N 0.486 116.213 115.700 0.044 0.000 2.564 226 S HA 0.468 4.940 4.470 0.004 0.000 0.278 226 S C 0.510 175.094 174.600 -0.026 0.000 1.333 226 S CA 0.110 58.321 58.200 0.018 0.000 1.048 226 S CB 1.150 64.368 63.200 0.031 0.000 0.900 226 S HN 0.483 nan 8.310 nan 0.000 0.505 227 K N 3.080 123.462 120.400 -0.030 0.000 2.156 227 K HA 0.414 4.736 4.320 0.004 0.000 0.254 227 K C -2.625 173.947 176.600 -0.047 0.000 0.950 227 K CA -2.302 53.967 56.287 -0.029 0.000 0.849 227 K CB 0.859 33.350 32.500 -0.015 0.000 1.100 227 K HN 0.329 nan 8.250 nan 0.000 0.434 228 P HA -0.120 nan 4.420 nan 0.000 0.264 228 P C -0.573 176.792 177.300 0.109 0.000 1.193 228 P CA -0.010 63.098 63.100 0.013 0.000 0.763 228 P CB 0.249 32.032 31.700 0.138 0.000 0.810 229 F N 5.239 125.172 119.950 -0.028 0.000 2.578 229 F HA 0.132 4.661 4.527 0.004 0.000 0.381 229 F C -0.015 175.822 175.800 0.061 0.000 1.069 229 F CA -0.484 57.518 58.000 0.005 0.000 1.231 229 F CB -0.123 38.917 39.000 0.067 0.000 1.086 229 F HN 0.139 nan 8.300 nan 0.000 0.564 230 I N 8.855 129.279 120.570 -0.244 0.000 2.389 230 I HA 0.183 4.355 4.170 0.004 0.000 0.288 230 I C -1.001 174.852 176.117 -0.439 0.000 0.999 230 I CA -0.794 60.335 61.300 -0.286 0.000 1.129 230 I CB 0.932 38.846 38.000 -0.143 0.000 1.288 230 I HN 0.527 nan 8.210 nan 0.000 0.444 231 Y N 3.557 123.529 120.300 -0.547 0.000 2.361 231 Y HA 0.716 5.269 4.550 0.004 0.000 0.337 231 Y C -0.586 175.212 175.900 -0.171 0.000 0.965 231 Y CA -1.210 56.651 58.100 -0.398 0.000 1.091 231 Y CB 0.957 39.103 38.460 -0.523 0.000 1.182 231 Y HN 0.487 nan 8.280 nan 0.000 0.450 232 Q N 2.714 122.515 119.800 0.001 0.000 2.290 232 Q HA 0.193 4.536 4.340 0.004 0.000 0.259 232 Q C -0.631 175.379 176.000 0.017 0.000 0.941 232 Q CA -0.766 55.015 55.803 -0.036 0.000 0.912 232 Q CB 1.935 30.653 28.738 -0.034 0.000 1.244 232 Q HN 0.730 nan 8.270 nan 0.000 0.441 233 E N 3.204 123.413 120.200 0.015 0.000 2.029 233 E HA 0.138 4.491 4.350 0.004 0.000 0.276 233 E C -1.327 175.281 176.600 0.013 0.000 1.163 233 E CA -0.106 56.367 56.400 0.121 0.000 0.909 233 E CB 0.372 30.160 29.700 0.146 0.000 1.046 233 E HN 0.298 nan 8.360 nan 0.000 0.406 234 V N 7.130 127.081 119.914 0.062 0.000 2.443 234 V HA 0.297 4.419 4.120 0.004 0.000 0.293 234 V C 0.060 176.184 176.094 0.051 0.000 1.021 234 V CA -0.684 61.560 62.300 -0.094 0.000 0.848 234 V CB 1.584 33.256 31.823 -0.251 0.000 0.998 234 V HN 0.579 nan 8.190 nan 0.000 0.424 235 I N 4.307 124.779 120.570 -0.163 0.000 2.281 235 I HA 0.326 4.498 4.170 0.004 0.000 0.293 235 I C -0.401 175.653 176.117 -0.104 0.000 1.085 235 I CA 0.243 61.368 61.300 -0.292 0.000 1.257 235 I CB 0.624 38.271 38.000 -0.588 0.000 1.430 235 I HN 0.568 nan 8.210 nan 0.000 0.489 236 D N 7.417 127.832 120.400 0.025 0.000 2.440 236 D HA 0.238 4.880 4.640 0.004 0.000 0.252 236 D C -0.076 176.262 176.300 0.064 0.000 1.180 236 D CA -0.426 53.592 54.000 0.029 0.000 0.894 236 D CB 1.298 42.125 40.800 0.044 0.000 1.111 236 D HN 0.173 nan 8.370 nan 0.000 0.544 237 L N 2.818 124.066 121.223 0.042 0.000 2.700 237 L HA 0.507 4.850 4.340 0.004 0.000 0.234 237 L C 1.250 178.153 176.870 0.056 0.000 1.156 237 L CA 0.352 55.230 54.840 0.063 0.000 0.946 237 L CB -0.772 41.320 42.059 0.056 0.000 1.216 237 L HN 0.743 nan 8.230 nan 0.000 0.493 238 G N -1.003 107.823 108.800 0.043 0.000 2.707 238 G HA2 0.224 4.186 3.960 0.004 0.000 0.686 238 G HA3 0.224 4.186 3.960 0.004 0.000 0.686 238 G C 0.616 175.526 174.900 0.018 0.000 1.315 238 G CA -0.372 44.748 45.100 0.033 0.000 0.832 238 G HN 0.730 nan 8.290 nan 0.000 0.573 239 G N -0.837 107.970 108.800 0.012 0.000 2.168 239 G HA2 -0.088 3.875 3.960 0.004 0.000 0.257 239 G HA3 -0.088 3.875 3.960 0.004 0.000 0.257 239 G C 0.202 175.102 174.900 -0.001 0.000 0.997 239 G CA 1.778 46.881 45.100 0.005 0.000 0.708 239 G HN 1.166 nan 8.290 nan 0.000 0.520 240 E N -0.682 119.516 120.200 -0.004 0.000 2.312 240 E HA 0.417 4.769 4.350 0.004 0.000 0.267 240 E C -1.436 175.158 176.600 -0.011 0.000 0.894 240 E CA -1.856 54.537 56.400 -0.012 0.000 0.773 240 E CB 2.220 31.906 29.700 -0.023 0.000 1.241 240 E HN 0.022 nan 8.360 nan 0.000 0.432 241 P HA -0.077 nan 4.420 nan 0.000 0.218 241 P C 0.293 177.586 177.300 -0.012 0.000 1.149 241 P CA 1.117 64.211 63.100 -0.010 0.000 0.817 241 P CB 0.367 32.062 31.700 -0.008 0.000 0.785 242 I N 0.615 121.173 120.570 -0.021 0.000 2.395 242 I HA 0.158 4.330 4.170 0.004 0.000 0.289 242 I C 0.775 176.899 176.117 0.013 0.000 1.023 242 I CA -0.355 60.941 61.300 -0.005 0.000 1.350 242 I CB 0.680 38.667 38.000 -0.022 0.000 1.409 242 I HN -0.255 nan 8.210 nan 0.000 0.507 243 K N 4.012 124.428 120.400 0.027 0.000 2.259 243 K HA 0.399 4.722 4.320 0.004 0.000 0.249 243 K C 0.607 177.232 176.600 0.042 0.000 0.942 243 K CA -0.674 55.620 56.287 0.011 0.000 0.816 243 K CB 1.834 34.314 32.500 -0.034 0.000 1.155 243 K HN 0.438 nan 8.250 nan 0.000 0.428 244 S N 0.786 116.500 115.700 0.023 0.000 2.374 244 S HA -0.185 4.287 4.470 0.004 0.000 0.227 244 S C 1.789 176.249 174.600 -0.232 0.000 1.037 244 S CA 2.185 60.407 58.200 0.037 0.000 1.024 244 S CB -0.188 63.082 63.200 0.117 0.000 0.861 244 S HN 0.779 nan 8.310 nan 0.000 0.456 245 S N 1.860 117.211 115.700 -0.582 0.000 2.442 245 S HA -0.151 4.322 4.470 0.004 0.000 0.236 245 S C 1.093 175.251 174.600 -0.737 0.000 1.007 245 S CA 1.159 58.530 58.200 -1.382 0.000 0.965 245 S CB -0.495 62.230 63.200 -0.791 0.000 0.773 245 S HN 0.373 nan 8.310 nan 0.000 0.504 246 D N 0.553 120.766 120.400 -0.311 0.000 2.309 246 D HA -0.048 4.594 4.640 0.004 0.000 0.212 246 D C 0.565 176.649 176.300 -0.361 0.000 0.968 246 D CA 0.967 54.798 54.000 -0.281 0.000 0.882 246 D CB -0.284 40.341 40.800 -0.292 0.000 0.918 246 D HN 0.645 nan 8.370 nan 0.000 0.503 247 Y N -1.203 119.030 120.300 -0.113 0.000 2.467 247 Y HA 0.134 4.686 4.550 0.004 0.000 0.250 247 Y C 1.370 177.412 175.900 0.236 0.000 1.155 247 Y CA -0.458 57.674 58.100 0.053 0.000 1.249 247 Y CB 0.068 38.565 38.460 0.062 0.000 1.146 247 Y HN -0.174 nan 8.280 nan 0.000 0.524 248 F N -0.152 119.915 119.950 0.196 0.000 2.333 248 F HA -0.052 4.477 4.527 0.004 0.000 0.300 248 F C 2.288 178.247 175.800 0.265 0.000 1.083 248 F CA 0.902 59.028 58.000 0.210 0.000 1.395 248 F CB -1.252 37.824 39.000 0.127 0.000 1.056 248 F HN 0.118 nan 8.300 nan 0.000 0.529 249 G N -0.275 108.738 108.800 0.356 0.000 2.470 249 G HA2 -0.231 3.732 3.960 0.004 0.000 0.220 249 G HA3 -0.231 3.732 3.960 0.004 0.000 0.220 249 G C 1.551 176.585 174.900 0.224 0.000 1.121 249 G CA 0.664 45.927 45.100 0.272 0.000 0.766 249 G HN 0.281 nan 8.290 nan 0.000 0.553 250 N N 0.328 119.148 118.700 0.199 0.000 2.356 250 N HA 0.244 4.987 4.740 0.004 0.000 0.178 250 N C 1.088 176.573 175.510 -0.042 0.000 1.075 250 N CA 0.964 54.059 53.050 0.076 0.000 0.889 250 N CB 1.207 39.760 38.487 0.109 0.000 0.999 250 N HN 0.458 nan 8.380 nan 0.000 0.464 251 G N -0.167 108.669 108.800 0.061 0.000 2.350 251 G HA2 0.068 4.031 3.960 0.004 0.000 0.276 251 G HA3 0.068 4.031 3.960 0.004 0.000 0.276 251 G C -1.258 173.802 174.900 0.266 0.000 1.313 251 G CA -0.926 44.139 45.100 -0.059 0.000 0.903 251 G HN -0.045 nan 8.290 nan 0.000 0.490 252 R N -1.188 119.407 120.500 0.159 0.000 2.726 252 R HA 0.562 4.905 4.340 0.004 0.000 0.272 252 R C -0.522 175.880 176.300 0.170 0.000 1.097 252 R CA -0.150 56.039 56.100 0.148 0.000 1.198 252 R CB 0.925 31.261 30.300 0.061 0.000 1.114 252 R HN 0.368 nan 8.270 nan 0.000 0.550 253 V N 0.454 120.488 119.914 0.199 0.000 2.760 253 V HA 0.140 4.262 4.120 0.004 0.000 0.309 253 V C -0.060 176.148 176.094 0.189 0.000 1.077 253 V CA -1.069 61.366 62.300 0.224 0.000 0.910 253 V CB 2.067 34.097 31.823 0.344 0.000 1.008 253 V HN 0.970 nan 8.190 nan 0.000 0.424 254 T N 0.394 115.073 114.554 0.207 0.000 2.871 254 T HA 0.181 4.533 4.350 0.004 0.000 0.296 254 T C -0.045 174.755 174.700 0.167 0.000 0.998 254 T CA -0.114 62.118 62.100 0.221 0.000 1.162 254 T CB 0.645 69.669 68.868 0.260 0.000 0.947 254 T HN 0.697 nan 8.240 nan 0.000 0.536 255 E N 2.380 122.571 120.200 -0.015 0.000 1.998 255 E HA 0.309 4.662 4.350 0.004 0.000 0.257 255 E C -0.287 176.114 176.600 -0.331 0.000 1.038 255 E CA -1.026 55.309 56.400 -0.109 0.000 0.869 255 E CB -0.626 28.991 29.700 -0.138 0.000 1.135 255 E HN 0.669 nan 8.360 nan 0.000 0.430 256 F N 2.308 122.196 119.950 -0.102 0.000 2.451 256 F HA -0.013 4.517 4.527 0.004 0.000 0.299 256 F C 1.748 177.444 175.800 -0.174 0.000 1.101 256 F CA 0.757 58.689 58.000 -0.113 0.000 1.436 256 F CB 0.132 39.165 39.000 0.055 0.000 1.074 256 F HN 0.374 nan 8.300 nan 0.000 0.553 257 K N -0.915 119.431 120.400 -0.089 0.000 2.209 257 K HA -0.230 4.092 4.320 0.004 0.000 0.204 257 K C 1.796 178.143 176.600 -0.421 0.000 1.048 257 K CA 1.287 57.467 56.287 -0.178 0.000 0.940 257 K CB -0.395 32.002 32.500 -0.171 0.000 0.729 257 K HN 0.280 nan 8.250 nan 0.000 0.451 258 Y N 1.113 120.905 120.300 -0.846 0.000 2.089 258 Y HA -0.205 4.347 4.550 0.004 0.000 0.282 258 Y C 2.407 178.158 175.900 -0.248 0.000 1.139 258 Y CA 2.025 59.635 58.100 -0.816 0.000 1.123 258 Y CB -0.714 37.295 38.460 -0.752 0.000 0.980 258 Y HN 0.033 nan 8.280 nan 0.000 0.493 259 G N -0.588 108.173 108.800 -0.065 0.000 2.408 259 G HA2 -0.206 3.756 3.960 0.004 0.000 0.217 259 G HA3 -0.206 3.756 3.960 0.004 0.000 0.217 259 G C 1.785 176.695 174.900 0.018 0.000 1.150 259 G CA 0.874 45.972 45.100 -0.003 0.000 0.776 259 G HN 0.625 nan 8.290 nan 0.000 0.542 260 A N 0.974 123.815 122.820 0.036 0.000 1.865 260 A HA -0.043 4.279 4.320 0.004 0.000 0.217 260 A C 2.409 180.053 177.584 0.100 0.000 1.191 260 A CA 2.050 54.142 52.037 0.091 0.000 0.623 260 A CB -0.291 18.780 19.000 0.119 0.000 0.826 260 A HN 0.212 nan 8.150 nan 0.000 0.444 261 K N -0.729 119.753 120.400 0.137 0.000 2.057 261 K HA -0.028 4.294 4.320 0.004 0.000 0.206 261 K C 1.885 178.515 176.600 0.050 0.000 1.050 261 K CA 1.048 57.474 56.287 0.231 0.000 0.935 261 K CB -1.006 31.785 32.500 0.486 0.000 0.715 261 K HN 0.415 nan 8.250 nan 0.000 0.439 262 L N 1.021 122.208 121.223 -0.061 0.000 2.083 262 L HA -0.052 4.290 4.340 0.004 0.000 0.209 262 L C 2.071 178.766 176.870 -0.291 0.000 1.083 262 L CA 2.080 56.690 54.840 -0.384 0.000 0.752 262 L CB -1.082 40.700 42.059 -0.462 0.000 0.899 262 L HN 0.252 nan 8.230 nan 0.000 0.433 263 G N -1.979 106.728 108.800 -0.156 0.000 2.440 263 G HA2 -0.269 3.693 3.960 0.004 0.000 0.218 263 G HA3 -0.269 3.693 3.960 0.004 0.000 0.218 263 G C 1.449 176.201 174.900 -0.247 0.000 1.154 263 G CA 1.236 46.231 45.100 -0.174 0.000 0.767 263 G HN 0.426 nan 8.290 nan 0.000 0.552 264 T N 0.831 115.314 114.554 -0.118 0.000 2.708 264 T HA -0.114 4.239 4.350 0.004 0.000 0.266 264 T C 2.551 177.195 174.700 -0.094 0.000 1.037 264 T CA 1.253 63.328 62.100 -0.042 0.000 1.146 264 T CB -0.305 68.649 68.868 0.143 0.000 0.865 264 T HN 0.064 nan 8.240 nan 0.000 0.435 265 V N 1.845 121.683 119.914 -0.126 0.000 2.255 265 V HA -0.139 3.984 4.120 0.004 0.000 0.247 265 V C 2.481 178.401 176.094 -0.290 0.000 1.051 265 V CA 1.327 63.510 62.300 -0.195 0.000 1.018 265 V CB -0.536 31.080 31.823 -0.346 0.000 0.641 265 V HN 0.437 nan 8.190 nan 0.000 0.445 266 I N -0.163 120.193 120.570 -0.357 0.000 2.493 266 I HA -0.126 4.046 4.170 0.004 0.000 0.254 266 I C 2.472 178.403 176.117 -0.310 0.000 1.160 266 I CA 1.419 62.511 61.300 -0.346 0.000 1.445 266 I CB -1.100 36.694 38.000 -0.344 0.000 1.086 266 I HN 0.326 nan 8.210 nan 0.000 0.433 267 R N 1.094 121.348 120.500 -0.409 0.000 2.276 267 R HA -0.015 4.328 4.340 0.004 0.000 0.203 267 R C 0.303 176.406 176.300 -0.328 0.000 1.017 267 R CA 0.035 55.796 56.100 -0.564 0.000 1.010 267 R CB 0.005 29.507 30.300 -1.329 0.000 0.900 267 R HN 0.240 nan 8.270 nan 0.000 0.469 268 K N -0.455 119.834 120.400 -0.184 0.000 3.096 268 K HA -0.175 4.148 4.320 0.004 0.000 0.266 268 K C -0.989 175.735 176.600 0.207 0.000 1.043 268 K CA 0.443 56.718 56.287 -0.021 0.000 0.758 268 K CB -1.004 31.477 32.500 -0.031 0.000 1.260 268 K HN 0.142 nan 8.250 nan 0.000 0.481 269 W N 0.578 121.864 121.300 -0.024 0.000 2.359 269 W HA 0.308 4.970 4.660 0.004 0.000 0.344 269 W C 1.394 177.922 176.519 0.016 0.000 1.170 269 W CA -1.085 56.258 57.345 -0.003 0.000 1.296 269 W CB 0.220 29.682 29.460 0.003 0.000 1.197 269 W HN 0.298 nan 8.180 nan 0.000 0.618 270 N N 0.186 119.021 118.700 0.226 0.000 2.741 270 N HA -0.212 4.531 4.740 0.004 0.000 0.250 270 N C 0.808 176.396 175.510 0.129 0.000 1.115 270 N CA 2.245 55.380 53.050 0.142 0.000 0.724 270 N CB -1.186 37.400 38.487 0.165 0.000 1.090 270 N HN 0.958 nan 8.380 nan 0.000 0.558 271 G N -1.720 107.153 108.800 0.122 0.000 2.155 271 G HA2 -0.329 3.634 3.960 0.004 0.000 0.257 271 G HA3 -0.329 3.634 3.960 0.004 0.000 0.257 271 G C -0.218 174.773 174.900 0.152 0.000 0.983 271 G CA 0.679 45.849 45.100 0.117 0.000 0.676 271 G HN 0.584 nan 8.290 nan 0.000 0.528 272 E N 0.759 121.044 120.200 0.141 0.000 2.319 272 E HA 0.544 4.896 4.350 0.004 0.000 0.268 272 E C 0.501 177.021 176.600 -0.134 0.000 1.050 272 E CA -0.031 56.444 56.400 0.124 0.000 0.878 272 E CB 1.255 31.080 29.700 0.209 0.000 1.066 272 E HN 0.657 nan 8.360 nan 0.000 0.406 273 K N 0.936 121.096 120.400 -0.399 0.000 2.556 273 K HA 0.324 4.646 4.320 0.004 0.000 0.274 273 K C 0.570 176.926 176.600 -0.406 0.000 0.966 273 K CA -0.792 55.224 56.287 -0.451 0.000 0.865 273 K CB 0.860 33.033 32.500 -0.544 0.000 1.444 273 K HN 0.302 nan 8.250 nan 0.000 0.433 274 M N 1.117 120.513 119.600 -0.339 0.000 2.279 274 M HA -0.162 4.320 4.480 0.004 0.000 0.264 274 M C 1.875 178.134 176.300 -0.068 0.000 1.062 274 M CA 2.191 57.308 55.300 -0.305 0.000 1.099 274 M CB -0.411 31.976 32.600 -0.356 0.000 1.394 274 M HN 0.824 nan 8.290 nan 0.000 0.426 275 S N -0.091 115.569 115.700 -0.067 0.000 2.419 275 S HA -0.170 4.302 4.470 0.004 0.000 0.235 275 S C 1.551 176.360 174.600 0.350 0.000 1.019 275 S CA 0.944 59.259 58.200 0.191 0.000 0.982 275 S CB -0.769 62.470 63.200 0.066 0.000 0.789 275 S HN 0.440 nan 8.310 nan 0.000 0.490 276 Y N 1.704 122.089 120.300 0.140 0.000 2.497 276 Y HA 0.274 4.826 4.550 0.004 0.000 0.292 276 Y C 1.850 177.936 175.900 0.309 0.000 1.137 276 Y CA -0.690 57.514 58.100 0.173 0.000 1.285 276 Y CB -0.930 37.640 38.460 0.183 0.000 0.991 276 Y HN 0.300 nan 8.280 nan 0.000 0.556 277 L N -0.189 121.196 121.223 0.269 0.000 2.622 277 L HA -0.105 4.237 4.340 0.004 0.000 0.233 277 L C 2.344 179.110 176.870 -0.173 0.000 1.156 277 L CA 0.585 55.414 54.840 -0.019 0.000 0.866 277 L CB -0.368 41.408 42.059 -0.471 0.000 0.980 277 L HN 0.090 nan 8.230 nan 0.000 0.448 278 K N 1.936 122.039 120.400 -0.496 0.000 2.074 278 K HA -0.223 4.099 4.320 0.004 0.000 0.209 278 K C 1.257 177.589 176.600 -0.446 0.000 1.048 278 K CA 2.044 57.653 56.287 -1.130 0.000 0.926 278 K CB -0.071 31.801 32.500 -1.047 0.000 0.713 278 K HN 0.625 nan 8.250 nan 0.000 0.444 279 N N -1.008 117.614 118.700 -0.129 0.000 2.320 279 N HA -0.034 4.709 4.740 0.004 0.000 0.237 279 N C -0.286 175.264 175.510 0.067 0.000 1.129 279 N CA -0.714 52.309 53.050 -0.044 0.000 0.854 279 N CB -0.053 38.410 38.487 -0.040 0.000 1.083 279 N HN 0.186 nan 8.380 nan 0.000 0.504 280 W N 1.801 122.905 121.300 -0.326 0.000 2.391 280 W HA 0.124 4.787 4.660 0.004 0.000 0.339 280 W C 0.623 176.777 176.519 -0.608 0.000 1.252 280 W CA 2.045 58.951 57.345 -0.732 0.000 1.304 280 W CB 0.476 29.395 29.460 -0.902 0.000 1.179 280 W HN 0.520 nan 8.180 nan 0.000 0.567 281 G N 3.477 111.541 108.800 -1.226 0.000 2.317 281 G HA2 -0.269 3.693 3.960 0.004 0.000 0.196 281 G HA3 -0.269 3.693 3.960 0.004 0.000 0.196 281 G C 0.477 174.920 174.900 -0.762 0.000 1.255 281 G CA 0.042 44.480 45.100 -1.103 0.000 1.243 281 G HN 0.522 nan 8.290 nan 0.000 0.535 282 E N 0.721 120.768 120.200 -0.255 0.000 2.209 282 E HA -0.058 4.295 4.350 0.004 0.000 0.196 282 E C 2.479 178.967 176.600 -0.187 0.000 0.993 282 E CA 1.037 57.368 56.400 -0.115 0.000 0.819 282 E CB -0.407 29.309 29.700 0.027 0.000 0.745 282 E HN 0.644 nan 8.360 nan 0.000 0.477 283 G N 0.031 108.715 108.800 -0.194 0.000 2.470 283 G HA2 -0.212 3.750 3.960 0.004 0.000 0.220 283 G HA3 -0.212 3.750 3.960 0.004 0.000 0.220 283 G C 0.640 175.398 174.900 -0.236 0.000 1.121 283 G CA 0.179 45.184 45.100 -0.159 0.000 0.766 283 G HN 0.268 nan 8.290 nan 0.000 0.553 284 W N -0.128 120.744 121.300 -0.714 0.000 3.316 284 W HA 0.446 5.108 4.660 0.004 0.000 0.327 284 W C 1.637 177.732 176.519 -0.706 0.000 1.232 284 W CA -0.159 56.685 57.345 -0.835 0.000 1.805 284 W CB 0.166 28.791 29.460 -1.391 0.000 1.090 284 W HN 0.299 nan 8.180 nan 0.000 0.654 285 G N -0.816 107.804 108.800 -0.301 0.000 2.141 285 G HA2 -0.281 3.681 3.960 0.004 0.000 0.231 285 G HA3 -0.281 3.681 3.960 0.004 0.000 0.231 285 G C 0.089 175.062 174.900 0.121 0.000 0.984 285 G CA -0.546 44.510 45.100 -0.073 0.000 0.660 285 G HN -0.019 nan 8.290 nan 0.000 0.525 286 F N 1.349 121.250 119.950 -0.082 0.000 2.399 286 F HA 0.651 5.181 4.527 0.004 0.000 0.313 286 F C 1.592 177.444 175.800 0.086 0.000 1.202 286 F CA -1.304 56.660 58.000 -0.058 0.000 1.192 286 F CB 0.194 39.013 39.000 -0.301 0.000 1.256 286 F HN 0.339 nan 8.300 nan 0.000 0.558 287 M N 1.203 121.044 119.600 0.401 0.000 2.167 287 M HA 0.374 4.856 4.480 0.004 0.000 0.300 287 M C -2.543 173.953 176.300 0.327 0.000 1.171 287 M CA -1.398 54.123 55.300 0.369 0.000 1.171 287 M CB -0.434 32.423 32.600 0.429 0.000 1.396 287 M HN 0.148 nan 8.290 nan 0.000 0.466 288 P HA -0.009 nan 4.420 nan 0.000 0.264 288 P C 0.264 177.519 177.300 -0.075 0.000 1.183 288 P CA 0.223 63.352 63.100 0.048 0.000 0.763 288 P CB 0.739 32.381 31.700 -0.096 0.000 0.807 289 S N 2.936 118.563 115.700 -0.121 0.000 2.392 289 S HA -0.220 4.252 4.470 0.004 0.000 0.232 289 S C 1.325 175.705 174.600 -0.366 0.000 1.041 289 S CA 2.076 59.964 58.200 -0.521 0.000 1.026 289 S CB -0.862 62.167 63.200 -0.285 0.000 0.845 289 S HN 0.630 nan 8.310 nan 0.000 0.465 290 D N -0.434 119.830 120.400 -0.226 0.000 2.378 290 D HA -0.015 4.627 4.640 0.004 0.000 0.227 290 D C 1.617 177.795 176.300 -0.203 0.000 1.012 290 D CA 0.377 54.267 54.000 -0.184 0.000 0.905 290 D CB -0.187 40.514 40.800 -0.165 0.000 0.895 290 D HN 0.287 nan 8.370 nan 0.000 0.532 291 R N -0.151 120.186 120.500 -0.272 0.000 2.419 291 R HA 0.399 4.742 4.340 0.004 0.000 0.235 291 R C 0.319 176.552 176.300 -0.112 0.000 0.899 291 R CA 0.110 56.047 56.100 -0.271 0.000 1.048 291 R CB 0.222 30.069 30.300 -0.755 0.000 1.182 291 R HN 0.179 nan 8.270 nan 0.000 0.544 292 A N 2.461 125.188 122.820 -0.154 0.000 2.409 292 A HA 0.321 4.644 4.320 0.004 0.000 0.262 292 A C -0.142 177.396 177.584 -0.077 0.000 1.113 292 A CA -0.244 51.729 52.037 -0.106 0.000 0.790 292 A CB 0.341 19.209 19.000 -0.221 0.000 1.046 292 A HN 0.110 nan 8.150 nan 0.000 0.496 293 L N 5.744 126.960 121.223 -0.013 0.000 2.262 293 L HA 0.579 4.921 4.340 0.004 0.000 0.288 293 L C -0.205 176.662 176.870 -0.005 0.000 1.035 293 L CA -0.136 54.704 54.840 -0.000 0.000 0.820 293 L CB 0.711 42.744 42.059 -0.043 0.000 1.204 293 L HN 0.645 nan 8.230 nan 0.000 0.424 294 V N 3.470 123.309 119.914 -0.126 0.000 2.881 294 V HA 0.849 4.972 4.120 0.004 0.000 0.316 294 V C -0.783 175.199 176.094 -0.187 0.000 1.070 294 V CA -0.660 61.355 62.300 -0.474 0.000 0.976 294 V CB 1.886 33.088 31.823 -1.035 0.000 1.038 294 V HN 0.724 nan 8.190 nan 0.000 0.446 295 F N -0.542 119.190 119.950 -0.364 0.000 2.746 295 F HA 0.709 5.239 4.527 0.004 0.000 0.311 295 F C -0.077 175.738 175.800 0.026 0.000 1.135 295 F CA -0.864 57.050 58.000 -0.142 0.000 0.954 295 F CB 0.555 39.476 39.000 -0.131 0.000 1.276 295 F HN 0.262 nan 8.300 nan 0.000 0.440 296 V N 0.111 120.154 119.914 0.215 0.000 2.302 296 V HA 0.010 4.133 4.120 0.004 0.000 0.243 296 V C 0.308 176.577 176.094 0.291 0.000 1.036 296 V CA 2.047 64.468 62.300 0.201 0.000 1.020 296 V CB -0.542 31.354 31.823 0.122 0.000 0.657 296 V HN 0.918 nan 8.190 nan 0.000 0.453 297 D N -0.378 120.273 120.400 0.419 0.000 2.523 297 D HA 0.322 4.964 4.640 0.004 0.000 0.236 297 D C -0.845 175.671 176.300 0.361 0.000 1.094 297 D CA -0.673 53.563 54.000 0.394 0.000 0.942 297 D CB 1.706 42.685 40.800 0.298 0.000 1.447 297 D HN 0.289 nan 8.370 nan 0.000 0.479 298 N N -1.642 117.174 118.700 0.194 0.000 2.966 298 N HA 0.092 4.834 4.740 0.004 0.000 0.314 298 N C 1.129 176.547 175.510 -0.153 0.000 1.397 298 N CA -0.505 52.509 53.050 -0.060 0.000 0.776 298 N CB 0.295 38.577 38.487 -0.340 0.000 1.576 298 N HN 0.614 nan 8.380 nan 0.000 0.592 299 H N -1.381 117.511 119.070 -0.296 0.000 2.457 299 H HA 0.018 4.577 4.556 0.004 0.000 0.294 299 H C -0.202 174.730 175.328 -0.661 0.000 1.064 299 H CA 1.121 56.726 56.048 -0.739 0.000 1.330 299 H CB 0.014 29.058 29.762 -1.197 0.000 1.395 299 H HN 0.468 nan 8.280 nan 0.000 0.541 300 D N 1.523 121.408 120.400 -0.858 0.000 2.106 300 D HA -0.128 4.514 4.640 0.004 0.000 0.203 300 D C 1.989 178.228 176.300 -0.101 0.000 0.977 300 D CA 1.459 55.199 54.000 -0.433 0.000 0.844 300 D CB -0.233 40.413 40.800 -0.257 0.000 1.002 300 D HN 0.575 nan 8.370 nan 0.000 0.461 301 N N 1.055 119.754 118.700 -0.002 0.000 2.494 301 N HA -0.152 4.590 4.740 0.004 0.000 0.182 301 N C 1.479 177.074 175.510 0.142 0.000 1.076 301 N CA 0.657 53.785 53.050 0.130 0.000 0.908 301 N CB -0.731 37.891 38.487 0.225 0.000 0.967 301 N HN 0.345 nan 8.380 nan 0.000 0.449 302 Q N 0.607 120.459 119.800 0.086 0.000 2.436 302 Q HA -0.055 4.287 4.340 0.004 0.000 0.209 302 Q C 0.846 177.017 176.000 0.285 0.000 0.965 302 Q CA 0.755 56.654 55.803 0.159 0.000 0.910 302 Q CB -0.139 28.672 28.738 0.122 0.000 0.980 302 Q HN 0.620 nan 8.270 nan 0.000 0.491 303 R N -1.329 119.287 120.500 0.195 0.000 2.600 303 R HA 0.426 4.769 4.340 0.004 0.000 0.392 303 R C 0.646 177.157 176.300 0.352 0.000 1.032 303 R CA 0.051 56.328 56.100 0.294 0.000 1.139 303 R CB 0.431 30.704 30.300 -0.045 0.000 1.400 303 R HN 0.178 nan 8.270 nan 0.000 0.566 304 G N 0.831 109.802 108.800 0.284 0.000 2.162 304 G HA2 -0.292 3.670 3.960 0.004 0.000 0.260 304 G HA3 -0.292 3.670 3.960 0.004 0.000 0.260 304 G C -0.081 174.932 174.900 0.188 0.000 0.976 304 G CA 0.345 45.588 45.100 0.238 0.000 0.655 304 G HN 0.555 nan 8.290 nan 0.000 0.533 305 H N -0.200 118.947 119.070 0.130 0.000 2.490 305 H HA 0.475 5.033 4.556 0.004 0.000 0.354 305 H C 1.487 176.843 175.328 0.046 0.000 1.365 305 H CA 0.379 56.502 56.048 0.125 0.000 1.413 305 H CB 0.986 30.902 29.762 0.255 0.000 1.631 305 H HN 1.051 nan 8.280 nan 0.000 0.607 306 G N -0.114 108.765 108.800 0.130 0.000 2.556 306 G HA2 -0.358 3.604 3.960 0.004 0.000 0.283 306 G HA3 -0.358 3.604 3.960 0.004 0.000 0.283 306 G C 0.898 175.773 174.900 -0.043 0.000 1.177 306 G CA 0.847 45.942 45.100 -0.009 0.000 0.978 306 G HN 0.747 nan 8.290 nan 0.000 0.554 307 A N 0.716 123.485 122.820 -0.084 0.000 2.208 307 A HA 0.562 4.885 4.320 0.004 0.000 0.209 307 A C 2.736 180.337 177.584 0.028 0.000 1.161 307 A CA 1.742 53.749 52.037 -0.050 0.000 0.782 307 A CB -0.977 17.968 19.000 -0.092 0.000 0.816 307 A HN 2.894 nan 8.150 nan 0.000 0.477 308 G N -0.450 108.390 108.800 0.067 0.000 2.634 308 G HA2 0.237 4.199 3.960 0.004 0.000 0.309 308 G HA3 0.237 4.199 3.960 0.004 0.000 0.309 308 G C 1.059 176.037 174.900 0.131 0.000 1.265 308 G CA 0.489 45.656 45.100 0.111 0.000 0.998 308 G HN 2.512 nan 8.290 nan 0.000 0.551 309 G N -2.981 105.898 108.800 0.131 0.000 3.363 309 G HA2 0.495 4.457 3.960 0.004 0.000 0.685 309 G HA3 0.495 4.457 3.960 0.004 0.000 0.685 309 G C 0.595 175.600 174.900 0.174 0.000 1.199 309 G CA 0.820 46.008 45.100 0.146 0.000 0.946 309 G HN 2.307 nan 8.290 nan 0.000 0.558 310 A N 1.582 124.524 122.820 0.204 0.000 2.070 310 A HA 0.221 4.543 4.320 0.004 0.000 0.220 310 A C 2.642 180.423 177.584 0.328 0.000 1.159 310 A CA 2.707 54.908 52.037 0.274 0.000 0.656 310 A CB -0.358 18.814 19.000 0.287 0.000 0.800 310 A HN 2.275 nan 8.150 nan 0.000 0.453 311 S N -0.553 115.313 115.700 0.276 0.000 2.496 311 S HA 0.112 4.585 4.470 0.004 0.000 0.224 311 S C 0.747 175.330 174.600 -0.029 0.000 0.996 311 S CA -0.231 58.008 58.200 0.066 0.000 0.927 311 S CB -0.414 62.869 63.200 0.139 0.000 0.774 311 S HN 0.260 nan 8.310 nan 0.000 0.524 312 I N 3.006 123.621 120.570 0.074 0.000 2.741 312 I HA 0.091 4.264 4.170 0.004 0.000 0.288 312 I C 0.312 176.470 176.117 0.069 0.000 1.192 312 I CA 0.050 61.406 61.300 0.093 0.000 1.426 312 I CB -0.495 37.597 38.000 0.154 0.000 1.367 312 I HN 0.339 nan 8.210 nan 0.000 0.563 313 L N 6.920 128.203 121.223 0.100 0.000 2.325 313 L HA 0.474 4.817 4.340 0.004 0.000 0.279 313 L C 0.607 177.608 176.870 0.218 0.000 1.054 313 L CA -0.241 54.690 54.840 0.152 0.000 0.804 313 L CB 1.631 43.804 42.059 0.190 0.000 1.200 313 L HN 0.786 nan 8.230 nan 0.000 0.436 314 T N -1.863 112.669 114.554 -0.038 0.000 2.778 314 T HA 0.320 4.673 4.350 0.004 0.000 0.293 314 T C 0.777 174.965 174.700 -0.852 0.000 1.144 314 T CA -0.633 61.146 62.100 -0.536 0.000 1.010 314 T CB 0.773 69.472 68.868 -0.282 0.000 1.325 314 T HN 0.422 nan 8.240 nan 0.000 0.515 315 F N -0.960 118.442 119.950 -0.913 0.000 2.287 315 F HA 0.105 4.634 4.527 0.004 0.000 0.301 315 F C 1.671 177.398 175.800 -0.123 0.000 1.069 315 F CA 0.269 58.007 58.000 -0.437 0.000 1.372 315 F CB -1.116 37.647 39.000 -0.394 0.000 1.056 315 F HN 0.578 nan 8.300 nan 0.000 0.523 316 W N 1.266 122.141 121.300 -0.708 0.000 2.374 316 W HA -0.093 4.569 4.660 0.004 0.000 0.288 316 W C 0.766 177.212 176.519 -0.121 0.000 1.218 316 W CA 0.873 57.978 57.345 -0.399 0.000 1.245 316 W CB -0.164 28.995 29.460 -0.503 0.000 1.126 316 W HN -0.051 nan 8.180 nan 0.000 0.545 317 D N -0.049 120.418 120.400 0.113 0.000 2.970 317 D HA 0.238 4.880 4.640 0.004 0.000 0.282 317 D C 1.264 177.687 176.300 0.205 0.000 1.291 317 D CA 0.118 54.195 54.000 0.128 0.000 0.967 317 D CB 0.564 41.411 40.800 0.079 0.000 1.017 317 D HN 0.021 nan 8.370 nan 0.000 0.512 318 A N 1.204 124.170 122.820 0.243 0.000 1.883 318 A HA -0.247 4.075 4.320 0.004 0.000 0.217 318 A C 2.180 179.969 177.584 0.342 0.000 1.186 318 A CA 1.280 53.543 52.037 0.376 0.000 0.624 318 A CB -0.222 18.900 19.000 0.203 0.000 0.822 318 A HN 0.318 nan 8.150 nan 0.000 0.444 319 R N -0.351 120.268 120.500 0.199 0.000 2.080 319 R HA -0.088 4.255 4.340 0.004 0.000 0.236 319 R C 2.033 178.437 176.300 0.175 0.000 1.137 319 R CA 1.841 58.043 56.100 0.170 0.000 0.943 319 R CB -0.435 29.929 30.300 0.106 0.000 0.846 319 R HN 0.517 nan 8.270 nan 0.000 0.431 320 L N -0.434 120.867 121.223 0.130 0.000 2.141 320 L HA -0.175 4.167 4.340 0.004 0.000 0.209 320 L C 2.394 179.328 176.870 0.106 0.000 1.094 320 L CA 1.022 55.899 54.840 0.062 0.000 0.763 320 L CB -0.611 41.444 42.059 -0.006 0.000 0.908 320 L HN 0.304 nan 8.230 nan 0.000 0.437 321 Y N 1.422 121.771 120.300 0.083 0.000 2.145 321 Y HA -0.274 4.278 4.550 0.004 0.000 0.286 321 Y C 2.564 178.551 175.900 0.146 0.000 1.145 321 Y CA 1.610 59.781 58.100 0.117 0.000 1.148 321 Y CB -0.134 38.448 38.460 0.204 0.000 0.981 321 Y HN -0.005 nan 8.280 nan 0.000 0.507 322 K N -0.725 119.834 120.400 0.266 0.000 2.097 322 K HA -0.200 4.123 4.320 0.004 0.000 0.206 322 K C 2.171 178.751 176.600 -0.034 0.000 1.049 322 K CA 1.659 58.086 56.287 0.234 0.000 0.933 322 K CB -0.191 32.595 32.500 0.477 0.000 0.717 322 K HN 0.368 nan 8.250 nan 0.000 0.442 323 M N 0.109 119.606 119.600 -0.172 0.000 2.086 323 M HA -0.137 4.346 4.480 0.004 0.000 0.261 323 M C 2.469 178.563 176.300 -0.344 0.000 1.067 323 M CA 1.463 56.453 55.300 -0.517 0.000 1.116 323 M CB -0.524 31.913 32.600 -0.273 0.000 1.348 323 M HN 0.208 nan 8.290 nan 0.000 0.407 324 A N -0.162 122.507 122.820 -0.252 0.000 1.877 324 A HA -0.099 4.224 4.320 0.004 0.000 0.216 324 A C 2.242 179.739 177.584 -0.145 0.000 1.186 324 A CA 1.610 53.510 52.037 -0.229 0.000 0.620 324 A CB -0.967 17.918 19.000 -0.191 0.000 0.822 324 A HN 0.310 nan 8.150 nan 0.000 0.443 325 V N -0.051 119.728 119.914 -0.225 0.000 2.407 325 V HA -0.169 3.954 4.120 0.004 0.000 0.248 325 V C 2.791 178.865 176.094 -0.034 0.000 1.055 325 V CA 1.891 64.093 62.300 -0.164 0.000 1.049 325 V CB -1.411 30.233 31.823 -0.299 0.000 0.662 325 V HN 0.619 nan 8.190 nan 0.000 0.455 326 G N -0.879 107.896 108.800 -0.041 0.000 2.421 326 G HA2 -0.313 3.650 3.960 0.004 0.000 0.216 326 G HA3 -0.313 3.650 3.960 0.004 0.000 0.216 326 G C 1.570 176.547 174.900 0.129 0.000 1.171 326 G CA 0.981 46.107 45.100 0.043 0.000 0.775 326 G HN 0.475 nan 8.290 nan 0.000 0.543 327 F N 0.992 120.948 119.950 0.010 0.000 2.095 327 F HA -0.070 4.459 4.527 0.004 0.000 0.298 327 F C 2.665 178.527 175.800 0.104 0.000 1.104 327 F CA 2.202 60.200 58.000 -0.004 0.000 1.232 327 F CB -0.115 38.565 39.000 -0.533 0.000 0.987 327 F HN 0.168 nan 8.300 nan 0.000 0.475 328 M N -0.080 119.626 119.600 0.178 0.000 2.080 328 M HA -0.227 4.255 4.480 0.004 0.000 0.260 328 M C 1.963 178.344 176.300 0.135 0.000 1.068 328 M CA 1.956 57.414 55.300 0.264 0.000 1.109 328 M CB -0.443 32.335 32.600 0.297 0.000 1.342 328 M HN 0.305 nan 8.290 nan 0.000 0.405 329 L N 0.028 121.288 121.223 0.062 0.000 2.275 329 L HA -0.079 4.263 4.340 0.004 0.000 0.215 329 L C 2.635 179.556 176.870 0.085 0.000 1.119 329 L CA 0.807 55.667 54.840 0.035 0.000 0.790 329 L CB -0.729 41.332 42.059 0.004 0.000 0.919 329 L HN 0.424 nan 8.230 nan 0.000 0.443 330 A N -1.947 120.898 122.820 0.041 0.000 1.975 330 A HA -0.095 4.227 4.320 0.004 0.000 0.215 330 A C 1.213 179.035 177.584 0.396 0.000 1.170 330 A CA 0.367 52.487 52.037 0.139 0.000 0.656 330 A CB -0.388 18.501 19.000 -0.184 0.000 0.821 330 A HN 0.301 nan 8.150 nan 0.000 0.449 331 H N 0.773 119.924 119.070 0.134 0.000 2.610 331 H HA 0.188 4.747 4.556 0.004 0.000 0.336 331 H C -1.727 173.682 175.328 0.134 0.000 1.087 331 H CA -1.460 54.624 56.048 0.061 0.000 1.405 331 H CB 1.523 31.135 29.762 -0.250 0.000 1.460 331 H HN 0.099 nan 8.280 nan 0.000 0.538 332 P HA -0.149 nan 4.420 nan 0.000 0.226 332 P C 0.260 177.656 177.300 0.159 0.000 1.153 332 P CA 0.583 63.699 63.100 0.027 0.000 0.777 332 P CB -0.172 31.502 31.700 -0.045 0.000 0.794 333 Y N 2.282 122.771 120.300 0.315 0.000 2.632 333 Y HA 0.317 4.870 4.550 0.004 0.000 0.329 333 Y C 1.179 177.131 175.900 0.086 0.000 1.174 333 Y CA 1.472 59.697 58.100 0.209 0.000 1.469 333 Y CB -0.297 38.297 38.460 0.224 0.000 1.242 333 Y HN 0.319 nan 8.280 nan 0.000 0.540 334 G N 4.588 113.031 108.800 -0.596 0.000 2.829 334 G HA2 -0.280 3.683 3.960 0.004 0.000 0.628 334 G HA3 -0.280 3.683 3.960 0.004 0.000 0.628 334 G C -1.470 173.326 174.900 -0.173 0.000 1.412 334 G CA -0.407 44.398 45.100 -0.492 0.000 0.864 334 G HN 0.889 nan 8.290 nan 0.000 0.544 335 F N 1.929 121.743 119.950 -0.227 0.000 2.415 335 F HA 0.645 5.174 4.527 0.004 0.000 0.348 335 F C 1.202 176.900 175.800 -0.170 0.000 1.119 335 F CA 0.145 58.048 58.000 -0.161 0.000 1.069 335 F CB 1.512 40.445 39.000 -0.112 0.000 1.124 335 F HN 0.804 nan 8.300 nan 0.000 0.472 336 T N 4.207 118.410 114.554 -0.586 0.000 2.806 336 T HA 0.410 4.762 4.350 0.004 0.000 0.290 336 T C -0.352 174.227 174.700 -0.203 0.000 0.966 336 T CA -0.882 61.027 62.100 -0.319 0.000 1.060 336 T CB 1.337 70.035 68.868 -0.284 0.000 0.927 336 T HN 0.775 nan 8.240 nan 0.000 0.485 337 R N 2.396 122.867 120.500 -0.048 0.000 2.437 337 R HA 0.585 4.927 4.340 0.004 0.000 0.310 337 R C -1.476 174.864 176.300 0.066 0.000 0.955 337 R CA -0.706 55.399 56.100 0.009 0.000 0.851 337 R CB 1.372 31.654 30.300 -0.031 0.000 1.161 337 R HN 0.593 nan 8.270 nan 0.000 0.446 338 V N 5.711 125.678 119.914 0.088 0.000 2.439 338 V HA 0.274 4.396 4.120 0.004 0.000 0.282 338 V C 0.306 176.487 176.094 0.146 0.000 1.039 338 V CA -0.665 61.711 62.300 0.127 0.000 0.913 338 V CB 1.439 33.366 31.823 0.174 0.000 0.983 338 V HN 0.798 nan 8.190 nan 0.000 0.460 339 M N 4.484 124.188 119.600 0.173 0.000 2.235 339 M HA 0.440 4.922 4.480 0.004 0.000 0.351 339 M C -0.067 176.295 176.300 0.104 0.000 1.178 339 M CA 0.755 56.151 55.300 0.160 0.000 1.143 339 M CB 1.288 34.010 32.600 0.204 0.000 1.530 339 M HN 0.643 nan 8.290 nan 0.000 0.461 340 S N 2.653 118.380 115.700 0.045 0.000 2.647 340 S HA 0.803 5.276 4.470 0.004 0.000 0.300 340 S C -1.229 173.457 174.600 0.144 0.000 1.129 340 S CA -0.607 57.630 58.200 0.062 0.000 1.029 340 S CB 0.790 63.977 63.200 -0.022 0.000 1.007 340 S HN 0.820 nan 8.310 nan 0.000 0.484 341 S N 2.678 118.450 115.700 0.120 0.000 2.715 341 S HA 0.764 5.236 4.470 0.004 0.000 0.307 341 S C -1.382 173.320 174.600 0.170 0.000 1.119 341 S CA -0.715 57.545 58.200 0.101 0.000 0.937 341 S CB 0.885 64.022 63.200 -0.104 0.000 1.150 341 S HN 0.753 nan 8.310 nan 0.000 0.521 342 Y N -0.672 119.730 120.300 0.170 0.000 2.549 342 Y HA 0.757 5.310 4.550 0.004 0.000 0.339 342 Y C -0.163 175.739 175.900 0.003 0.000 1.053 342 Y CA -1.391 56.672 58.100 -0.060 0.000 1.105 342 Y CB 0.582 38.834 38.460 -0.346 0.000 1.258 342 Y HN 0.382 nan 8.280 nan 0.000 0.478 343 R N 1.549 122.100 120.500 0.086 0.000 2.441 343 R HA 0.360 4.702 4.340 0.004 0.000 0.284 343 R C -1.405 175.229 176.300 0.556 0.000 1.070 343 R CA -0.235 55.974 56.100 0.180 0.000 1.047 343 R CB 0.673 30.978 30.300 0.009 0.000 1.016 343 R HN 0.951 nan 8.270 nan 0.000 0.477 344 W N 2.188 123.755 121.300 0.445 0.000 3.031 344 W HA 0.494 5.156 4.660 0.004 0.000 0.337 344 W C -2.540 174.157 176.519 0.295 0.000 1.187 344 W CA -2.542 54.989 57.345 0.309 0.000 1.166 344 W CB 0.372 30.003 29.460 0.283 0.000 1.437 344 W HN 0.312 nan 8.180 nan 0.000 0.551 345 P HA 0.124 nan 4.420 nan 0.000 0.244 345 P C -0.216 177.061 177.300 -0.037 0.000 1.769 345 P CA -0.113 63.017 63.100 0.051 0.000 1.102 345 P CB 0.182 31.936 31.700 0.090 0.000 1.937 346 R N 2.409 122.670 120.500 -0.400 0.000 2.537 346 R HA 0.046 4.389 4.340 0.004 0.000 0.281 346 R C -0.941 175.204 176.300 -0.258 0.000 0.988 346 R CA 0.442 56.247 56.100 -0.491 0.000 1.077 346 R CB -0.074 29.597 30.300 -1.048 0.000 0.932 346 R HN 0.318 nan 8.270 nan 0.000 0.409 347 Y N 5.236 125.310 120.300 -0.376 0.000 2.307 347 Y HA 0.294 4.846 4.550 0.004 0.000 0.323 347 Y C -1.662 174.079 175.900 -0.264 0.000 1.100 347 Y CA -1.021 56.955 58.100 -0.206 0.000 1.140 347 Y CB 0.779 39.207 38.460 -0.053 0.000 1.159 347 Y HN 0.464 nan 8.280 nan 0.000 0.436 348 F N 4.368 124.210 119.950 -0.179 0.000 2.411 348 F HA 0.433 4.963 4.527 0.004 0.000 0.355 348 F C 0.167 175.936 175.800 -0.052 0.000 1.117 348 F CA -0.333 57.629 58.000 -0.063 0.000 1.139 348 F CB 1.359 40.295 39.000 -0.106 0.000 1.120 348 F HN 0.447 nan 8.300 nan 0.000 0.493 349 E N 2.543 122.897 120.200 0.256 0.000 2.241 349 E HA 0.281 4.633 4.350 0.004 0.000 0.263 349 E C -0.721 175.985 176.600 0.177 0.000 0.882 349 E CA -0.691 55.839 56.400 0.217 0.000 0.769 349 E CB 0.689 30.560 29.700 0.285 0.000 1.185 349 E HN 0.677 nan 8.360 nan 0.000 0.415 350 N N 3.405 122.181 118.700 0.127 0.000 2.705 350 N HA -0.291 4.451 4.740 0.004 0.000 0.255 350 N C 0.593 176.169 175.510 0.110 0.000 1.008 350 N CA 1.202 54.309 53.050 0.096 0.000 0.742 350 N CB -0.728 37.809 38.487 0.082 0.000 0.906 350 N HN 0.928 nan 8.380 nan 0.000 0.541 351 G N -1.409 107.468 108.800 0.128 0.000 2.284 351 G HA2 -0.363 3.599 3.960 0.004 0.000 0.247 351 G HA3 -0.363 3.599 3.960 0.004 0.000 0.247 351 G C 0.137 175.201 174.900 0.272 0.000 1.012 351 G CA 0.767 45.945 45.100 0.130 0.000 0.618 351 G HN 0.505 nan 8.290 nan 0.000 0.521 352 K N 0.691 121.277 120.400 0.310 0.000 2.267 352 K HA 0.443 4.766 4.320 0.004 0.000 0.246 352 K C -1.395 175.345 176.600 0.234 0.000 0.954 352 K CA -0.738 55.743 56.287 0.324 0.000 0.824 352 K CB 1.430 34.048 32.500 0.197 0.000 1.167 352 K HN 0.051 nan 8.250 nan 0.000 0.431 353 D N 2.588 123.004 120.400 0.027 0.000 2.344 353 D HA 0.010 4.653 4.640 0.004 0.000 0.253 353 D C 1.024 177.377 176.300 0.089 0.000 1.255 353 D CA -0.259 53.572 54.000 -0.283 0.000 0.894 353 D CB 1.001 41.596 40.800 -0.342 0.000 1.067 353 D HN 0.301 nan 8.370 nan 0.000 0.492 354 V N 1.783 121.791 119.914 0.156 0.000 3.380 354 V HA 0.072 4.195 4.120 0.004 0.000 0.268 354 V C 0.706 177.036 176.094 0.392 0.000 1.168 354 V CA 0.676 63.145 62.300 0.281 0.000 1.156 354 V CB -0.453 31.525 31.823 0.258 0.000 0.785 354 V HN 0.354 nan 8.190 nan 0.000 0.487 355 N N 1.755 120.603 118.700 0.246 0.000 2.273 355 N HA 0.080 4.823 4.740 0.004 0.000 0.231 355 N C 0.871 176.353 175.510 -0.047 0.000 1.134 355 N CA 0.738 53.799 53.050 0.017 0.000 0.856 355 N CB 0.245 38.768 38.487 0.061 0.000 1.068 355 N HN 0.800 nan 8.380 nan 0.000 0.510 356 D N -0.419 120.118 120.400 0.227 0.000 2.392 356 D HA -0.141 4.501 4.640 0.004 0.000 0.228 356 D C 1.516 178.050 176.300 0.390 0.000 1.003 356 D CA 0.226 54.380 54.000 0.257 0.000 0.917 356 D CB -0.442 40.637 40.800 0.465 0.000 0.890 356 D HN 0.491 nan 8.370 nan 0.000 0.532 357 W N 0.539 122.079 121.300 0.401 0.000 2.942 357 W HA 0.284 4.947 4.660 0.004 0.000 0.263 357 W C -0.242 176.379 176.519 0.170 0.000 1.296 357 W CA -0.592 56.958 57.345 0.342 0.000 1.504 357 W CB -0.668 28.978 29.460 0.311 0.000 1.096 357 W HN -0.297 nan 8.180 nan 0.000 0.639 358 V N 3.380 122.905 119.914 -0.649 0.000 2.617 358 V HA 0.175 4.297 4.120 0.004 0.000 0.304 358 V C 1.448 177.530 176.094 -0.020 0.000 1.040 358 V CA 0.872 62.765 62.300 -0.679 0.000 1.149 358 V CB -0.132 31.311 31.823 -0.632 0.000 0.914 358 V HN 0.169 nan 8.190 nan 0.000 0.487 359 G N 6.688 115.467 108.800 -0.035 0.000 2.553 359 G HA2 0.431 4.393 3.960 0.004 0.000 0.278 359 G HA3 0.431 4.393 3.960 0.004 0.000 0.278 359 G C -2.356 172.208 174.900 -0.560 0.000 1.349 359 G CA -0.945 44.106 45.100 -0.082 0.000 1.037 359 G HN 0.633 nan 8.290 nan 0.000 0.508 360 P HA 0.188 nan 4.420 nan 0.000 0.271 360 P C -2.653 174.104 177.300 -0.905 0.000 1.233 360 P CA -1.042 61.162 63.100 -1.492 0.000 0.789 360 P CB -0.144 31.065 31.700 -0.818 0.000 0.951 361 P HA 0.055 nan 4.420 nan 0.000 0.262 361 P C -0.424 176.666 177.300 -0.351 0.000 1.182 361 P CA 0.690 63.440 63.100 -0.584 0.000 0.761 361 P CB -0.240 31.006 31.700 -0.756 0.000 0.795 362 N N -0.039 118.550 118.700 -0.185 0.000 2.484 362 N HA 0.351 5.093 4.740 0.004 0.000 0.269 362 N C -1.726 173.774 175.510 -0.017 0.000 1.237 362 N CA -0.921 52.080 53.050 -0.082 0.000 0.838 362 N CB 1.423 39.882 38.487 -0.046 0.000 1.593 362 N HN 0.014 nan 8.380 nan 0.000 0.485 363 D N 1.071 121.475 120.400 0.007 0.000 2.454 363 D HA 0.239 4.881 4.640 0.004 0.000 0.225 363 D C -0.374 175.968 176.300 0.071 0.000 1.081 363 D CA -0.089 53.925 54.000 0.024 0.000 0.864 363 D CB 0.338 41.143 40.800 0.009 0.000 1.040 363 D HN 0.588 nan 8.370 nan 0.000 0.517 364 N N 2.036 120.801 118.700 0.107 0.000 2.716 364 N HA -0.235 4.508 4.740 0.004 0.000 0.250 364 N C 1.133 176.859 175.510 0.360 0.000 1.033 364 N CA 1.362 54.534 53.050 0.203 0.000 0.727 364 N CB -0.999 37.549 38.487 0.102 0.000 0.950 364 N HN 0.868 nan 8.380 nan 0.000 0.541 365 G N -3.472 105.534 108.800 0.343 0.000 2.232 365 G HA2 -0.291 3.671 3.960 0.004 0.000 0.226 365 G HA3 -0.291 3.671 3.960 0.004 0.000 0.226 365 G C -0.048 174.838 174.900 -0.024 0.000 0.996 365 G CA 0.044 45.189 45.100 0.075 0.000 0.626 365 G HN 0.502 nan 8.290 nan 0.000 0.509 366 V N 3.006 122.929 119.914 0.014 0.000 2.408 366 V HA 0.447 4.570 4.120 0.004 0.000 0.267 366 V C 1.058 177.128 176.094 -0.041 0.000 1.047 366 V CA 0.196 62.483 62.300 -0.022 0.000 0.937 366 V CB 1.017 32.839 31.823 -0.003 0.000 0.999 366 V HN 0.325 nan 8.190 nan 0.000 0.472 367 T N 6.185 120.698 114.554 -0.068 0.000 2.908 367 T HA 0.057 4.409 4.350 0.004 0.000 0.301 367 T C 0.378 175.077 174.700 -0.002 0.000 1.019 367 T CA 0.174 62.242 62.100 -0.054 0.000 1.152 367 T CB 0.013 68.845 68.868 -0.060 0.000 0.966 367 T HN 0.566 nan 8.240 nan 0.000 0.540 368 K N 3.098 123.519 120.400 0.035 0.000 2.326 368 K HA 0.104 4.426 4.320 0.004 0.000 0.275 368 K C 0.973 177.672 176.600 0.165 0.000 1.018 368 K CA -0.426 55.908 56.287 0.079 0.000 0.962 368 K CB 0.656 33.182 32.500 0.044 0.000 0.953 368 K HN 0.722 nan 8.250 nan 0.000 0.475 369 E N 1.028 121.251 120.200 0.038 0.000 2.418 369 E HA 0.001 4.353 4.350 0.004 0.000 0.261 369 E C -0.711 175.813 176.600 -0.126 0.000 1.070 369 E CA -0.586 55.763 56.400 -0.085 0.000 0.931 369 E CB 0.552 30.202 29.700 -0.084 0.000 0.954 369 E HN 0.073 nan 8.360 nan 0.000 0.439 370 V N 3.571 123.152 119.914 -0.555 0.000 2.405 370 V HA 0.094 4.216 4.120 0.004 0.000 0.264 370 V C 0.473 176.386 176.094 -0.303 0.000 1.048 370 V CA -0.008 61.849 62.300 -0.738 0.000 0.966 370 V CB 0.099 31.047 31.823 -1.458 0.000 1.015 370 V HN 0.809 nan 8.190 nan 0.000 0.477 371 T N 4.106 118.594 114.554 -0.111 0.000 2.909 371 T HA 0.649 5.001 4.350 0.004 0.000 0.286 371 T C -0.416 174.257 174.700 -0.046 0.000 1.002 371 T CA -0.758 61.309 62.100 -0.056 0.000 1.074 371 T CB 1.477 70.341 68.868 -0.007 0.000 0.984 371 T HN 0.239 nan 8.240 nan 0.000 0.495 372 I N 3.186 123.738 120.570 -0.031 0.000 2.330 372 I HA 0.315 4.487 4.170 0.004 0.000 0.289 372 I C 0.204 176.324 176.117 0.004 0.000 1.001 372 I CA -1.034 60.257 61.300 -0.015 0.000 1.193 372 I CB 0.775 38.770 38.000 -0.009 0.000 1.345 372 I HN 0.674 nan 8.210 nan 0.000 0.461 373 N N 8.287 126.994 118.700 0.011 0.000 2.482 373 N HA 0.163 4.905 4.740 0.004 0.000 0.260 373 N C -1.547 173.976 175.510 0.022 0.000 1.236 373 N CA -1.237 51.823 53.050 0.017 0.000 0.938 373 N CB 0.564 39.063 38.487 0.020 0.000 1.128 373 N HN 0.292 nan 8.380 nan 0.000 0.448 374 P HA -0.130 nan 4.420 nan 0.000 0.218 374 P C 0.408 177.727 177.300 0.031 0.000 1.146 374 P CA 1.193 64.308 63.100 0.026 0.000 0.813 374 P CB 0.127 31.839 31.700 0.020 0.000 0.778 375 D N -1.793 118.624 120.400 0.029 0.000 2.328 375 D HA -0.042 4.601 4.640 0.004 0.000 0.226 375 D C 0.664 176.993 176.300 0.048 0.000 1.066 375 D CA 1.108 55.129 54.000 0.034 0.000 0.861 375 D CB -1.239 39.574 40.800 0.021 0.000 0.912 375 D HN 0.236 nan 8.370 nan 0.000 0.521 376 T N -4.325 110.259 114.554 0.049 0.000 6.412 376 T HA -0.269 4.083 4.350 0.004 0.000 0.279 376 T C 0.568 175.277 174.700 0.015 0.000 2.177 376 T CA 1.472 63.604 62.100 0.053 0.000 3.599 376 T CB -3.071 65.871 68.868 0.123 0.000 1.259 376 T HN 0.568 nan 8.240 nan 0.000 1.146 377 T N -1.000 113.572 114.554 0.030 0.000 2.770 377 T HA 0.641 4.993 4.350 0.004 0.000 0.281 377 T C 0.850 175.566 174.700 0.027 0.000 0.981 377 T CA -0.230 61.896 62.100 0.043 0.000 0.955 377 T CB 1.132 70.036 68.868 0.059 0.000 1.060 377 T HN 0.644 nan 8.240 nan 0.000 0.531 378 c N 0.295 118.930 118.600 0.057 0.000 2.397 378 c HA 0.873 5.445 4.570 0.004 0.000 0.343 378 c C 1.320 175.458 174.090 0.080 0.000 1.188 378 c CA -0.454 55.910 56.329 0.059 0.000 1.992 378 c CB 0.779 43.346 42.510 0.094 0.000 2.358 378 c HN 1.177 nan 8.230 nan 0.000 0.518 379 G N 0.483 109.327 108.800 0.074 0.000 2.671 379 G HA2 0.453 4.415 3.960 0.004 0.000 0.275 379 G HA3 0.453 4.415 3.960 0.004 0.000 0.275 379 G C 0.034 175.006 174.900 0.119 0.000 1.368 379 G CA -0.156 44.987 45.100 0.071 0.000 1.044 379 G HN 0.783 nan 8.290 nan 0.000 0.543 380 N N 0.063 118.794 118.700 0.051 0.000 2.714 380 N HA -0.152 4.591 4.740 0.004 0.000 0.250 380 N C 0.068 175.467 175.510 -0.184 0.000 1.117 380 N CA 1.293 54.339 53.050 -0.007 0.000 0.719 380 N CB -0.591 37.954 38.487 0.098 0.000 1.081 380 N HN 0.667 nan 8.380 nan 0.000 0.557 381 D N -4.064 116.265 120.400 -0.119 0.000 3.077 381 D HA -0.232 4.411 4.640 0.004 0.000 0.212 381 D C -0.369 175.795 176.300 -0.227 0.000 1.125 381 D CA 1.090 54.987 54.000 -0.171 0.000 0.970 381 D CB -1.476 39.204 40.800 -0.201 0.000 1.110 381 D HN 0.543 nan 8.370 nan 0.000 0.419 382 W N 0.354 121.625 121.300 -0.049 0.000 2.266 382 W HA 0.337 4.999 4.660 0.004 0.000 0.317 382 W C 1.744 178.239 176.519 -0.039 0.000 1.310 382 W CA -0.878 56.446 57.345 -0.034 0.000 1.207 382 W CB 0.673 30.051 29.460 -0.136 0.000 1.199 382 W HN -0.273 nan 8.180 nan 0.000 0.544 383 V N 2.322 122.306 119.914 0.116 0.000 2.535 383 V HA -0.200 3.923 4.120 0.004 0.000 0.246 383 V C 1.212 177.364 176.094 0.096 0.000 1.045 383 V CA 0.421 62.687 62.300 -0.058 0.000 1.058 383 V CB -0.788 30.685 31.823 -0.584 0.000 0.689 383 V HN 0.884 nan 8.190 nan 0.000 0.461 384 c N 1.290 119.979 118.600 0.149 0.000 4.056 384 c HA -0.162 4.410 4.570 0.004 0.000 0.302 384 c C 1.706 175.643 174.090 -0.255 0.000 1.356 384 c CA 0.517 56.897 56.329 0.085 0.000 2.074 384 c CB -2.559 39.975 42.510 0.040 0.000 1.328 384 c HN 0.679 nan 8.230 nan 0.000 0.684 385 E N 0.449 120.372 120.200 -0.462 0.000 2.171 385 E HA -0.207 4.145 4.350 0.004 0.000 0.197 385 E C 1.946 178.275 176.600 -0.452 0.000 0.997 385 E CA 1.773 57.515 56.400 -1.097 0.000 0.810 385 E CB -0.166 29.102 29.700 -0.719 0.000 0.738 385 E HN 0.976 nan 8.360 nan 0.000 0.467 386 H N -0.287 118.686 119.070 -0.162 0.000 2.545 386 H HA 0.099 4.658 4.556 0.004 0.000 0.282 386 H C 1.371 176.821 175.328 0.203 0.000 1.020 386 H CA 0.901 56.996 56.048 0.079 0.000 1.243 386 H CB 0.003 29.739 29.762 -0.043 0.000 1.377 386 H HN 0.083 nan 8.280 nan 0.000 0.581 387 R N -0.566 119.673 120.500 -0.436 0.000 2.312 387 R HA 0.052 4.394 4.340 0.004 0.000 0.205 387 R C -0.184 176.263 176.300 0.246 0.000 0.904 387 R CA -0.416 55.566 56.100 -0.196 0.000 1.052 387 R CB 0.249 30.248 30.300 -0.501 0.000 1.014 387 R HN 0.111 nan 8.270 nan 0.000 0.503 388 W N 2.002 123.331 121.300 0.050 0.000 2.322 388 W HA 0.083 4.745 4.660 0.004 0.000 0.328 388 W C 1.555 178.156 176.519 0.136 0.000 1.395 388 W CA -0.863 56.541 57.345 0.098 0.000 1.267 388 W CB -0.053 29.486 29.460 0.133 0.000 1.259 388 W HN 0.098 nan 8.180 nan 0.000 0.560 389 R N 1.842 122.526 120.500 0.305 0.000 2.113 389 R HA -0.305 4.037 4.340 0.004 0.000 0.244 389 R C 1.681 178.103 176.300 0.204 0.000 1.142 389 R CA 2.483 58.712 56.100 0.215 0.000 0.953 389 R CB 0.036 30.408 30.300 0.121 0.000 0.860 389 R HN 0.488 nan 8.270 nan 0.000 0.438 390 Q N -0.011 119.919 119.800 0.215 0.000 2.170 390 Q HA -0.073 4.269 4.340 0.004 0.000 0.203 390 Q C 1.972 178.125 176.000 0.254 0.000 0.976 390 Q CA 1.600 57.515 55.803 0.187 0.000 0.858 390 Q CB -0.027 28.842 28.738 0.218 0.000 0.907 390 Q HN 0.472 nan 8.270 nan 0.000 0.433 391 I N -0.341 120.416 120.570 0.312 0.000 2.385 391 I HA -0.136 4.037 4.170 0.004 0.000 0.244 391 I C 2.502 178.749 176.117 0.216 0.000 1.089 391 I CA 0.445 61.894 61.300 0.250 0.000 1.410 391 I CB -0.260 37.884 38.000 0.239 0.000 1.117 391 I HN 0.137 nan 8.210 nan 0.000 0.429 392 R N 1.588 122.264 120.500 0.295 0.000 2.096 392 R HA -0.226 4.117 4.340 0.004 0.000 0.240 392 R C 1.796 178.180 176.300 0.141 0.000 1.139 392 R CA 2.067 58.347 56.100 0.301 0.000 0.952 392 R CB -0.509 30.053 30.300 0.437 0.000 0.854 392 R HN 0.354 nan 8.270 nan 0.000 0.436 393 N N 0.045 118.837 118.700 0.153 0.000 2.244 393 N HA -0.097 4.645 4.740 0.004 0.000 0.183 393 N C 1.649 177.243 175.510 0.140 0.000 1.016 393 N CA 1.057 54.189 53.050 0.136 0.000 0.866 393 N CB -0.159 38.409 38.487 0.135 0.000 0.980 393 N HN 0.216 nan 8.380 nan 0.000 0.430 394 M N 0.090 119.758 119.600 0.114 0.000 2.319 394 M HA 0.013 4.495 4.480 0.004 0.000 0.265 394 M C 1.917 178.242 176.300 0.043 0.000 1.068 394 M CA 0.464 55.817 55.300 0.088 0.000 1.118 394 M CB -0.748 31.889 32.600 0.061 0.000 1.395 394 M HN -0.108 nan 8.290 nan 0.000 0.435 395 V N 0.850 120.731 119.914 -0.055 0.000 2.343 395 V HA -0.283 3.839 4.120 0.004 0.000 0.247 395 V C 2.247 178.224 176.094 -0.195 0.000 1.051 395 V CA 1.844 64.008 62.300 -0.226 0.000 1.036 395 V CB -0.858 30.617 31.823 -0.580 0.000 0.654 395 V HN 0.582 nan 8.190 nan 0.000 0.451 396 N N -0.759 117.863 118.700 -0.130 0.000 2.270 396 N HA -0.171 4.571 4.740 0.004 0.000 0.181 396 N C 1.987 177.379 175.510 -0.196 0.000 1.016 396 N CA 1.119 54.085 53.050 -0.141 0.000 0.870 396 N CB -0.076 38.362 38.487 -0.081 0.000 0.979 396 N HN 0.449 nan 8.380 nan 0.000 0.431 397 F N 2.599 122.385 119.950 -0.273 0.000 2.091 397 F HA -0.176 4.354 4.527 0.004 0.000 0.299 397 F C 2.646 178.314 175.800 -0.220 0.000 1.103 397 F CA 1.513 59.325 58.000 -0.312 0.000 1.228 397 F CB -0.394 38.575 39.000 -0.051 0.000 0.984 397 F HN -0.068 nan 8.300 nan 0.000 0.477 398 R N 0.244 120.841 120.500 0.161 0.000 2.096 398 R HA -0.181 4.161 4.340 0.004 0.000 0.235 398 R C 2.059 178.305 176.300 -0.091 0.000 1.127 398 R CA 1.702 57.841 56.100 0.065 0.000 0.968 398 R CB -0.358 29.942 30.300 0.001 0.000 0.861 398 R HN 0.309 nan 8.270 nan 0.000 0.440 399 N N 0.117 118.731 118.700 -0.143 0.000 2.084 399 N HA -0.149 4.594 4.740 0.004 0.000 0.190 399 N C 1.792 177.199 175.510 -0.173 0.000 1.030 399 N CA 1.482 54.442 53.050 -0.151 0.000 0.849 399 N CB -0.472 37.924 38.487 -0.152 0.000 1.012 399 N HN 0.050 nan 8.380 nan 0.000 0.423 400 V N 1.141 120.894 119.914 -0.268 0.000 2.407 400 V HA -0.131 3.992 4.120 0.004 0.000 0.248 400 V C 2.106 178.054 176.094 -0.244 0.000 1.055 400 V CA 1.524 63.652 62.300 -0.287 0.000 1.049 400 V CB -0.512 31.019 31.823 -0.486 0.000 0.662 400 V HN 0.321 nan 8.190 nan 0.000 0.455 401 V N -2.375 117.367 119.914 -0.286 0.000 3.647 401 V HA 0.260 4.382 4.120 0.004 0.000 0.279 401 V C 0.642 176.682 176.094 -0.091 0.000 1.314 401 V CA -0.254 61.921 62.300 -0.208 0.000 1.125 401 V CB -0.338 31.311 31.823 -0.291 0.000 0.907 401 V HN 0.434 nan 8.190 nan 0.000 0.434 402 D N 1.944 122.293 120.400 -0.086 0.000 2.581 402 D HA 0.321 4.963 4.640 0.004 0.000 0.238 402 D C 1.520 177.805 176.300 -0.027 0.000 1.145 402 D CA 2.100 56.070 54.000 -0.050 0.000 0.866 402 D CB 0.296 41.062 40.800 -0.057 0.000 1.151 402 D HN 0.689 nan 8.370 nan 0.000 0.500 403 G N 3.139 111.934 108.800 -0.008 0.000 2.225 403 G HA2 -0.256 3.706 3.960 0.004 0.000 0.254 403 G HA3 -0.256 3.706 3.960 0.004 0.000 0.254 403 G C 0.258 175.169 174.900 0.018 0.000 0.988 403 G CA 0.109 45.212 45.100 0.004 0.000 0.625 403 G HN 0.583 nan 8.290 nan 0.000 0.527 404 Q N 1.394 121.207 119.800 0.022 0.000 2.293 404 Q HA 0.400 4.742 4.340 0.004 0.000 0.251 404 Q C -2.168 173.879 176.000 0.077 0.000 0.930 404 Q CA -1.444 54.383 55.803 0.041 0.000 0.893 404 Q CB 1.472 30.227 28.738 0.029 0.000 1.215 404 Q HN 0.376 nan 8.270 nan 0.000 0.425 405 P HA 0.060 nan 4.420 nan 0.000 0.275 405 P C -0.490 176.922 177.300 0.187 0.000 1.227 405 P CA -0.387 62.788 63.100 0.126 0.000 0.781 405 P CB 0.359 32.122 31.700 0.105 0.000 0.906 406 F N 2.739 122.710 119.950 0.035 0.000 2.571 406 F HA 0.275 4.804 4.527 0.004 0.000 0.384 406 F C 0.502 176.382 175.800 0.133 0.000 1.058 406 F CA 1.410 59.438 58.000 0.046 0.000 1.200 406 F CB 0.111 39.035 39.000 -0.126 0.000 1.077 406 F HN 0.312 nan 8.300 nan 0.000 0.558 407 T N 4.522 118.958 114.554 -0.197 0.000 2.739 407 T HA 0.237 4.589 4.350 0.004 0.000 0.303 407 T C -0.567 174.143 174.700 0.017 0.000 1.389 407 T CA -0.702 61.363 62.100 -0.059 0.000 1.001 407 T CB 0.904 69.811 68.868 0.066 0.000 1.436 407 T HN 0.600 nan 8.240 nan 0.000 0.500 408 N N 0.981 119.753 118.700 0.120 0.000 2.727 408 N HA -0.138 4.604 4.740 0.004 0.000 0.249 408 N C -0.513 175.179 175.510 0.303 0.000 1.048 408 N CA 0.722 53.904 53.050 0.221 0.000 0.714 408 N CB -0.804 37.833 38.487 0.249 0.000 0.959 408 N HN 0.603 nan 8.380 nan 0.000 0.544 409 W N 1.122 122.455 121.300 0.055 0.000 2.210 409 W HA 0.247 4.909 4.660 0.004 0.000 0.330 409 W C -0.410 176.261 176.519 0.253 0.000 1.334 409 W CA -0.004 57.410 57.345 0.115 0.000 1.227 409 W CB 0.180 29.660 29.460 0.032 0.000 1.178 409 W HN 0.213 nan 8.180 nan 0.000 0.560 410 Y N 5.684 125.621 120.300 -0.606 0.000 2.462 410 Y HA 0.382 4.934 4.550 0.004 0.000 0.346 410 Y C -1.284 174.183 175.900 -0.722 0.000 0.976 410 Y CA -0.833 57.026 58.100 -0.400 0.000 1.044 410 Y CB 1.340 39.748 38.460 -0.087 0.000 1.230 410 Y HN 0.528 nan 8.280 nan 0.000 0.455 411 D N 1.949 121.610 120.400 -1.232 0.000 2.596 411 D HA 0.214 4.856 4.640 0.004 0.000 0.234 411 D C -0.878 174.811 176.300 -1.018 0.000 1.181 411 D CA -0.856 52.569 54.000 -0.957 0.000 0.856 411 D CB 1.143 41.858 40.800 -0.140 0.000 1.498 411 D HN 0.442 nan 8.370 nan 0.000 0.446 412 N N 0.889 119.255 118.700 -0.557 0.000 2.276 412 N HA 0.161 4.903 4.740 0.004 0.000 0.212 412 N C 1.314 176.788 175.510 -0.060 0.000 1.127 412 N CA 0.232 53.161 53.050 -0.201 0.000 0.834 412 N CB 0.302 38.767 38.487 -0.036 0.000 1.014 412 N HN 0.996 nan 8.380 nan 0.000 0.491 413 G N -1.333 107.427 108.800 -0.067 0.000 2.162 413 G HA2 -0.322 3.641 3.960 0.004 0.000 0.260 413 G HA3 -0.322 3.641 3.960 0.004 0.000 0.260 413 G C 0.357 175.255 174.900 -0.004 0.000 0.976 413 G CA 0.766 45.873 45.100 0.012 0.000 0.655 413 G HN 0.650 nan 8.290 nan 0.000 0.533 414 S N -1.195 114.472 115.700 -0.054 0.000 3.697 414 S HA 0.435 4.908 4.470 0.004 0.000 0.184 414 S C 0.852 175.329 174.600 -0.205 0.000 1.045 414 S CA 0.525 58.670 58.200 -0.091 0.000 1.330 414 S CB 0.292 63.518 63.200 0.043 0.000 1.393 414 S HN 0.230 nan 8.310 nan 0.000 0.855 415 N N 1.267 119.806 118.700 -0.267 0.000 2.299 415 N HA 0.268 5.010 4.740 0.004 0.000 0.246 415 N C -1.215 174.088 175.510 -0.346 0.000 1.254 415 N CA 0.071 52.937 53.050 -0.308 0.000 0.879 415 N CB 1.101 39.399 38.487 -0.314 0.000 1.214 415 N HN 0.447 nan 8.380 nan 0.000 0.510 416 Q N 1.576 121.122 119.800 -0.422 0.000 2.372 416 Q HA 0.438 4.781 4.340 0.004 0.000 0.259 416 Q C -0.384 175.382 176.000 -0.390 0.000 0.993 416 Q CA -0.529 54.898 55.803 -0.627 0.000 0.854 416 Q CB 2.351 30.311 28.738 -1.296 0.000 1.231 416 Q HN 0.063 nan 8.270 nan 0.000 0.462 417 V N -1.133 118.706 119.914 -0.124 0.000 3.078 417 V HA 1.047 5.169 4.120 0.004 0.000 0.311 417 V C -1.308 174.801 176.094 0.024 0.000 1.138 417 V CA -0.850 61.344 62.300 -0.176 0.000 1.007 417 V CB 1.973 33.591 31.823 -0.342 0.000 1.045 417 V HN 0.733 nan 8.190 nan 0.000 0.432 418 A N 2.486 125.167 122.820 -0.232 0.000 2.594 418 A HA 1.046 5.368 4.320 0.004 0.000 0.295 418 A C -1.173 176.239 177.584 -0.288 0.000 1.071 418 A CA -0.310 51.536 52.037 -0.319 0.000 0.685 418 A CB 1.825 20.614 19.000 -0.351 0.000 1.285 418 A HN 2.367 nan 8.150 nan 0.000 0.405 419 F N -0.995 118.636 119.950 -0.532 0.000 2.713 419 F HA 0.837 5.367 4.527 0.004 0.000 0.311 419 F C 0.002 175.620 175.800 -0.303 0.000 1.141 419 F CA -0.417 57.421 58.000 -0.269 0.000 0.939 419 F CB 0.904 39.902 39.000 -0.004 0.000 1.325 419 F HN 0.993 nan 8.300 nan 0.000 0.453 420 G N 0.604 109.567 108.800 0.272 0.000 2.537 420 G HA2 0.669 4.631 3.960 0.004 0.000 0.323 420 G HA3 0.669 4.631 3.960 0.004 0.000 0.323 420 G C -1.415 173.688 174.900 0.339 0.000 1.207 420 G CA -1.247 44.072 45.100 0.364 0.000 0.976 420 G HN 0.593 nan 8.290 nan 0.000 0.487 421 R N 0.587 121.242 120.500 0.259 0.000 2.352 421 R HA 0.451 4.794 4.340 0.004 0.000 0.304 421 R C 0.922 177.285 176.300 0.106 0.000 1.104 421 R CA 0.068 56.288 56.100 0.200 0.000 0.991 421 R CB 0.455 30.863 30.300 0.180 0.000 1.140 421 R HN 1.164 nan 8.270 nan 0.000 0.540 422 G N 3.807 112.670 108.800 0.105 0.000 2.634 422 G HA2 -0.447 3.516 3.960 0.004 0.000 0.309 422 G HA3 -0.447 3.516 3.960 0.004 0.000 0.309 422 G C 0.353 175.287 174.900 0.057 0.000 1.265 422 G CA 0.728 45.870 45.100 0.069 0.000 0.998 422 G HN 0.804 nan 8.290 nan 0.000 0.551 423 N N -0.133 118.587 118.700 0.034 0.000 2.273 423 N HA 0.325 5.067 4.740 0.004 0.000 0.231 423 N C 1.470 176.990 175.510 0.018 0.000 1.134 423 N CA -0.224 52.840 53.050 0.024 0.000 0.856 423 N CB 0.374 38.874 38.487 0.022 0.000 1.068 423 N HN 0.457 nan 8.380 nan 0.000 0.510 424 R N -0.239 120.261 120.500 -0.000 0.000 2.316 424 R HA 0.247 4.589 4.340 0.004 0.000 0.201 424 R C 0.218 176.467 176.300 -0.085 0.000 0.888 424 R CA 0.339 56.419 56.100 -0.033 0.000 1.041 424 R CB 1.334 31.591 30.300 -0.072 0.000 1.115 424 R HN 0.268 nan 8.270 nan 0.000 0.559 425 G N 0.314 109.062 108.800 -0.087 0.000 2.698 425 G HA2 0.501 4.463 3.960 0.004 0.000 0.293 425 G HA3 0.501 4.463 3.960 0.004 0.000 0.293 425 G C -2.089 172.927 174.900 0.194 0.000 1.437 425 G CA -0.400 44.628 45.100 -0.121 0.000 0.852 425 G HN 0.004 nan 8.290 nan 0.000 0.499 426 F N 0.614 120.628 119.950 0.107 0.000 2.608 426 F HA 0.805 5.334 4.527 0.004 0.000 0.309 426 F C -1.150 174.607 175.800 -0.072 0.000 1.103 426 F CA -1.015 56.979 58.000 -0.010 0.000 0.954 426 F CB 2.048 40.988 39.000 -0.101 0.000 1.267 426 F HN 0.512 nan 8.300 nan 0.000 0.444 427 I N 5.420 125.424 120.570 -0.944 0.000 2.686 427 I HA 0.746 4.919 4.170 0.004 0.000 0.295 427 I C -1.798 173.665 176.117 -1.090 0.000 1.114 427 I CA -0.789 59.968 61.300 -0.906 0.000 1.038 427 I CB 2.036 39.495 38.000 -0.903 0.000 1.238 427 I HN 0.381 nan 8.210 nan 0.000 0.420 428 V N 6.836 126.223 119.914 -0.879 0.000 2.623 428 V HA 0.509 4.632 4.120 0.004 0.000 0.304 428 V C -1.115 174.706 176.094 -0.455 0.000 1.054 428 V CA -0.514 61.404 62.300 -0.638 0.000 0.882 428 V CB 1.742 33.063 31.823 -0.836 0.000 1.002 428 V HN 0.460 nan 8.190 nan 0.000 0.424 429 F N 2.620 122.576 119.950 0.010 0.000 2.520 429 F HA 0.583 5.112 4.527 0.004 0.000 0.322 429 F C 0.180 176.057 175.800 0.128 0.000 1.103 429 F CA -0.598 57.441 58.000 0.065 0.000 0.926 429 F CB 2.028 41.005 39.000 -0.039 0.000 1.154 429 F HN 0.469 nan 8.300 nan 0.000 0.453 430 N N 2.026 120.890 118.700 0.273 0.000 2.569 430 N HA 0.201 4.944 4.740 0.004 0.000 0.254 430 N C -0.823 174.671 175.510 -0.027 0.000 1.004 430 N CA -0.241 52.867 53.050 0.096 0.000 0.904 430 N CB 0.460 39.046 38.487 0.166 0.000 1.165 430 N HN 0.506 nan 8.380 nan 0.000 0.513 431 N N 1.951 120.565 118.700 -0.143 0.000 2.328 431 N HA 0.178 4.920 4.740 0.004 0.000 0.247 431 N C -1.121 174.218 175.510 -0.284 0.000 1.165 431 N CA -0.184 52.759 53.050 -0.178 0.000 0.873 431 N CB 0.288 38.667 38.487 -0.179 0.000 1.125 431 N HN 0.514 nan 8.380 nan 0.000 0.513 432 D N -0.618 119.509 120.400 -0.455 0.000 2.387 432 D HA 0.165 4.807 4.640 0.004 0.000 0.255 432 D C -0.156 175.826 176.300 -0.530 0.000 1.081 432 D CA -0.174 53.392 54.000 -0.722 0.000 0.994 432 D CB 0.984 40.834 40.800 -1.583 0.000 1.127 432 D HN 0.062 nan 8.370 nan 0.000 0.513 433 D N 0.833 121.016 120.400 -0.362 0.000 2.519 433 D HA 0.149 4.791 4.640 0.004 0.000 0.238 433 D C -0.154 176.302 176.300 0.260 0.000 1.192 433 D CA -0.030 53.981 54.000 0.018 0.000 0.835 433 D CB -0.168 40.725 40.800 0.154 0.000 0.975 433 D HN 0.312 nan 8.370 nan 0.000 0.490 434 W N -1.691 119.625 121.300 0.026 0.000 3.074 434 W HA 0.400 5.063 4.660 0.004 0.000 0.332 434 W C -0.625 175.935 176.519 0.069 0.000 1.253 434 W CA -1.052 56.318 57.345 0.042 0.000 1.180 434 W CB -0.140 29.341 29.460 0.035 0.000 1.445 434 W HN -0.420 nan 8.180 nan 0.000 0.573 435 T N 2.986 117.723 114.554 0.306 0.000 2.930 435 T HA 0.136 4.488 4.350 0.004 0.000 0.306 435 T C -1.016 173.876 174.700 0.319 0.000 1.045 435 T CA 0.301 62.541 62.100 0.233 0.000 1.134 435 T CB 0.176 69.174 68.868 0.216 0.000 0.961 435 T HN 0.328 nan 8.240 nan 0.000 0.545 436 F N 3.516 123.497 119.950 0.052 0.000 2.334 436 F HA 0.515 5.044 4.527 0.004 0.000 0.367 436 F C 0.110 175.943 175.800 0.054 0.000 1.115 436 F CA -1.523 56.507 58.000 0.051 0.000 1.116 436 F CB 0.461 39.450 39.000 -0.018 0.000 1.230 436 F HN 0.405 nan 8.300 nan 0.000 0.484 437 S N 7.409 123.303 115.700 0.324 0.000 2.774 437 S HA 0.783 5.256 4.470 0.004 0.000 0.297 437 S C -1.755 172.878 174.600 0.055 0.000 1.143 437 S CA -0.411 57.845 58.200 0.093 0.000 1.090 437 S CB 0.394 63.736 63.200 0.236 0.000 1.019 437 S HN 0.645 nan 8.310 nan 0.000 0.482 438 L N 3.700 124.718 121.223 -0.343 0.000 2.591 438 L HA 0.529 4.872 4.340 0.004 0.000 0.257 438 L C -0.565 176.132 176.870 -0.289 0.000 0.935 438 L CA 0.013 54.748 54.840 -0.175 0.000 0.873 438 L CB 2.257 44.279 42.059 -0.061 0.000 1.397 438 L HN 0.541 nan 8.230 nan 0.000 0.414 439 T N 4.663 119.221 114.554 0.008 0.000 2.749 439 T HA 0.671 5.023 4.350 0.004 0.000 0.295 439 T C -0.407 174.283 174.700 -0.017 0.000 0.936 439 T CA -0.008 62.120 62.100 0.046 0.000 1.060 439 T CB 0.059 68.998 68.868 0.118 0.000 0.904 439 T HN 0.357 nan 8.240 nan 0.000 0.500 440 L N 2.797 124.028 121.223 0.013 0.000 2.370 440 L HA 0.502 4.844 4.340 0.004 0.000 0.266 440 L C -0.023 176.794 176.870 -0.089 0.000 1.002 440 L CA -1.310 53.514 54.840 -0.028 0.000 0.818 440 L CB 2.086 44.155 42.059 0.017 0.000 1.325 440 L HN 0.403 nan 8.230 nan 0.000 0.418 441 Q N 0.720 120.459 119.800 -0.102 0.000 2.286 441 Q HA 0.099 4.441 4.340 0.004 0.000 0.267 441 Q C 0.688 176.408 176.000 -0.466 0.000 1.028 441 Q CA 0.399 56.098 55.803 -0.173 0.000 0.901 441 Q CB 1.180 29.884 28.738 -0.056 0.000 1.183 441 Q HN 0.712 nan 8.270 nan 0.000 0.392 442 T N 0.319 114.483 114.554 -0.651 0.000 3.037 442 T HA 0.258 4.610 4.350 0.004 0.000 0.252 442 T C 1.317 175.719 174.700 -0.496 0.000 1.073 442 T CA 0.410 61.784 62.100 -1.209 0.000 1.091 442 T CB -0.055 68.252 68.868 -0.935 0.000 0.935 442 T HN 0.997 nan 8.240 nan 0.000 0.488 443 G N 1.338 109.993 108.800 -0.242 0.000 2.184 443 G HA2 -0.217 3.745 3.960 0.004 0.000 0.264 443 G HA3 -0.217 3.745 3.960 0.004 0.000 0.264 443 G C -0.055 174.802 174.900 -0.072 0.000 0.975 443 G CA 0.418 45.465 45.100 -0.090 0.000 0.642 443 G HN 0.639 nan 8.290 nan 0.000 0.536 444 L N 0.929 122.075 121.223 -0.129 0.000 2.379 444 L HA 0.496 4.839 4.340 0.004 0.000 0.269 444 L C -1.710 175.162 176.870 0.002 0.000 1.084 444 L CA -2.350 52.443 54.840 -0.078 0.000 0.802 444 L CB 1.100 43.017 42.059 -0.238 0.000 1.175 444 L HN -0.136 nan 8.230 nan 0.000 0.448 445 P HA 0.037 nan 4.420 nan 0.000 0.267 445 P C -0.736 176.657 177.300 0.155 0.000 1.200 445 P CA -0.272 62.888 63.100 0.101 0.000 0.772 445 P CB 0.523 32.284 31.700 0.102 0.000 0.855 446 A N 2.391 125.264 122.820 0.088 0.000 2.531 446 A HA 0.502 4.824 4.320 0.004 0.000 0.236 446 A C 0.862 178.503 177.584 0.095 0.000 1.062 446 A CA 1.240 53.332 52.037 0.092 0.000 0.760 446 A CB -0.891 18.134 19.000 0.043 0.000 0.995 446 A HN 0.766 nan 8.150 nan 0.000 0.501 447 G N 0.054 108.928 108.800 0.123 0.000 2.343 447 G HA2 0.450 4.413 3.960 0.004 0.000 0.289 447 G HA3 0.450 4.413 3.960 0.004 0.000 0.289 447 G C -0.784 174.111 174.900 -0.007 0.000 1.295 447 G CA -0.168 44.925 45.100 -0.013 0.000 0.869 447 G HN 0.933 nan 8.290 nan 0.000 0.522 448 T N 0.933 115.370 114.554 -0.195 0.000 2.749 448 T HA 0.633 4.986 4.350 0.004 0.000 0.287 448 T C -1.287 173.184 174.700 -0.382 0.000 0.970 448 T CA 0.162 62.096 62.100 -0.278 0.000 0.980 448 T CB 0.681 69.399 68.868 -0.251 0.000 0.924 448 T HN 0.366 nan 8.240 nan 0.000 0.456 449 Y N 0.667 120.782 120.300 -0.307 0.000 2.409 449 Y HA 0.390 4.943 4.550 0.004 0.000 0.343 449 Y C 0.439 176.193 175.900 -0.243 0.000 0.973 449 Y CA -1.215 56.748 58.100 -0.229 0.000 1.064 449 Y CB 0.975 39.333 38.460 -0.170 0.000 1.207 449 Y HN 0.595 nan 8.280 nan 0.000 0.452 450 c N 2.442 121.001 118.600 -0.068 0.000 2.576 450 c HA 0.100 4.672 4.570 0.004 0.000 0.401 450 c C 0.505 174.556 174.090 -0.065 0.000 1.314 450 c CA -0.672 55.604 56.329 -0.088 0.000 1.855 450 c CB -0.774 41.680 42.510 -0.093 0.000 2.537 450 c HN 0.762 nan 8.230 nan 0.000 0.578 451 D N 1.882 122.240 120.400 -0.069 0.000 2.382 451 D HA 0.128 4.770 4.640 0.004 0.000 0.259 451 D C 0.986 177.239 176.300 -0.080 0.000 1.224 451 D CA -0.205 53.753 54.000 -0.069 0.000 0.894 451 D CB 0.907 41.659 40.800 -0.081 0.000 1.127 451 D HN 0.456 nan 8.370 nan 0.000 0.487 452 V N 2.656 122.531 119.914 -0.065 0.000 3.623 452 V HA 0.027 4.150 4.120 0.004 0.000 0.271 452 V C 1.445 177.496 176.094 -0.071 0.000 1.248 452 V CA 0.229 62.511 62.300 -0.030 0.000 1.156 452 V CB -0.593 31.270 31.823 0.067 0.000 0.870 452 V HN 0.501 nan 8.190 nan 0.000 0.453 453 I N 2.226 122.685 120.570 -0.185 0.000 2.429 453 I HA -0.022 4.151 4.170 0.004 0.000 0.247 453 I C 2.756 178.749 176.117 -0.207 0.000 1.099 453 I CA 1.938 63.052 61.300 -0.310 0.000 1.422 453 I CB -1.214 36.349 38.000 -0.727 0.000 1.112 453 I HN 0.586 nan 8.210 nan 0.000 0.430 454 S N -0.208 115.387 115.700 -0.174 0.000 2.496 454 S HA 0.267 4.739 4.470 0.004 0.000 0.224 454 S C 1.045 175.604 174.600 -0.067 0.000 0.996 454 S CA 0.428 58.561 58.200 -0.112 0.000 0.927 454 S CB -0.096 63.044 63.200 -0.100 0.000 0.774 454 S HN 0.454 nan 8.310 nan 0.000 0.524 455 G N -0.271 108.494 108.800 -0.058 0.000 2.650 455 G HA2 0.528 4.490 3.960 0.004 0.000 0.310 455 G HA3 0.528 4.490 3.960 0.004 0.000 0.310 455 G C -2.352 172.537 174.900 -0.019 0.000 1.270 455 G CA -0.670 44.411 45.100 -0.032 0.000 0.810 455 G HN 0.173 nan 8.290 nan 0.000 0.493 456 D N -0.128 120.264 120.400 -0.013 0.000 2.547 456 D HA 0.336 4.978 4.640 0.004 0.000 0.231 456 D C -0.823 175.464 176.300 -0.022 0.000 1.099 456 D CA -0.550 53.447 54.000 -0.004 0.000 0.901 456 D CB 2.884 43.692 40.800 0.013 0.000 1.478 456 D HN 0.380 nan 8.370 nan 0.000 0.471 457 K N 1.766 122.151 120.400 -0.025 0.000 2.312 457 K HA 0.302 4.624 4.320 0.004 0.000 0.287 457 K C -0.806 175.782 176.600 -0.021 0.000 1.062 457 K CA -0.307 55.957 56.287 -0.037 0.000 0.934 457 K CB 0.458 32.927 32.500 -0.051 0.000 1.027 457 K HN 0.308 nan 8.250 nan 0.000 0.478 458 I N 5.477 126.033 120.570 -0.024 0.000 2.448 458 I HA 0.074 4.246 4.170 0.004 0.000 0.281 458 I C -0.511 175.593 176.117 -0.021 0.000 1.027 458 I CA -1.010 60.281 61.300 -0.016 0.000 1.111 458 I CB 1.015 39.009 38.000 -0.009 0.000 1.236 458 I HN 0.766 nan 8.210 nan 0.000 0.452 459 N N 6.019 124.706 118.700 -0.021 0.000 2.524 459 N HA -0.231 4.511 4.740 0.004 0.000 0.329 459 N C 1.095 176.587 175.510 -0.029 0.000 1.153 459 N CA 1.210 54.245 53.050 -0.025 0.000 0.804 459 N CB -0.277 38.198 38.487 -0.019 0.000 1.031 459 N HN 1.084 nan 8.380 nan 0.000 0.574 460 G N 0.420 109.196 108.800 -0.040 0.000 2.307 460 G HA2 -0.263 3.699 3.960 0.004 0.000 0.210 460 G HA3 -0.263 3.699 3.960 0.004 0.000 0.210 460 G C 0.088 174.961 174.900 -0.045 0.000 1.005 460 G CA 0.342 45.417 45.100 -0.041 0.000 0.634 460 G HN 0.788 nan 8.290 nan 0.000 0.496 461 N N -1.677 116.997 118.700 -0.043 0.000 3.204 461 N HA 0.710 5.452 4.740 0.004 0.000 0.285 461 N C -1.099 174.381 175.510 -0.050 0.000 1.536 461 N CA 0.204 53.227 53.050 -0.045 0.000 0.832 461 N CB 1.530 39.999 38.487 -0.030 0.000 1.645 461 N HN 0.345 nan 8.380 nan 0.000 0.586 462 c N -0.109 118.461 118.600 -0.050 0.000 2.507 462 c HA 0.518 5.091 4.570 0.004 0.000 0.319 462 c C 1.488 175.557 174.090 -0.035 0.000 1.208 462 c CA -0.499 55.799 56.329 -0.052 0.000 1.619 462 c CB 1.030 43.496 42.510 -0.073 0.000 2.230 462 c HN 0.884 nan 8.230 nan 0.000 0.492 463 T N -1.346 113.190 114.554 -0.030 0.000 3.060 463 T HA 0.313 4.665 4.350 0.004 0.000 0.249 463 T C 0.807 175.492 174.700 -0.025 0.000 1.079 463 T CA 0.642 62.730 62.100 -0.021 0.000 1.013 463 T CB 0.188 69.048 68.868 -0.013 0.000 0.975 463 T HN 0.871 nan 8.240 nan 0.000 0.518 464 G N 1.200 109.978 108.800 -0.035 0.000 3.175 464 G HA2 0.599 4.561 3.960 0.004 0.000 0.153 464 G HA3 0.599 4.561 3.960 0.004 0.000 0.153 464 G C -0.529 174.344 174.900 -0.044 0.000 1.216 464 G CA -0.979 44.097 45.100 -0.040 0.000 0.943 464 G HN 0.256 nan 8.290 nan 0.000 0.611 465 I N 0.977 121.516 120.570 -0.052 0.000 2.754 465 I HA 0.173 4.345 4.170 0.004 0.000 0.285 465 I C 0.163 176.231 176.117 -0.082 0.000 1.166 465 I CA 0.427 61.697 61.300 -0.051 0.000 1.417 465 I CB 0.828 38.798 38.000 -0.051 0.000 1.382 465 I HN 0.301 nan 8.210 nan 0.000 0.588 466 K N 5.724 126.064 120.400 -0.100 0.000 2.221 466 K HA 0.584 4.906 4.320 0.004 0.000 0.258 466 K C -0.864 175.546 176.600 -0.316 0.000 0.944 466 K CA -0.745 55.394 56.287 -0.247 0.000 0.823 466 K CB 2.274 34.567 32.500 -0.345 0.000 1.113 466 K HN 0.307 nan 8.250 nan 0.000 0.431 467 I N 3.139 123.483 120.570 -0.377 0.000 2.441 467 I HA 0.262 4.434 4.170 0.004 0.000 0.295 467 I C -0.780 175.091 176.117 -0.410 0.000 0.994 467 I CA -0.816 60.279 61.300 -0.341 0.000 1.144 467 I CB 1.101 38.932 38.000 -0.281 0.000 1.314 467 I HN 0.539 nan 8.210 nan 0.000 0.445 468 Y N 4.649 124.870 120.300 -0.131 0.000 2.402 468 Y HA 0.403 4.955 4.550 0.004 0.000 0.332 468 Y C 0.193 176.045 175.900 -0.080 0.000 0.960 468 Y CA -0.832 57.231 58.100 -0.060 0.000 1.228 468 Y CB 1.569 39.986 38.460 -0.072 0.000 1.120 468 Y HN 0.167 nan 8.280 nan 0.000 0.491 469 V N 4.232 124.206 119.914 0.101 0.000 2.406 469 V HA 0.255 4.377 4.120 0.004 0.000 0.272 469 V C 0.352 176.479 176.094 0.056 0.000 1.043 469 V CA -0.674 61.646 62.300 0.033 0.000 0.915 469 V CB 0.791 32.634 31.823 0.032 0.000 0.988 469 V HN 0.898 nan 8.190 nan 0.000 0.466 470 S N 3.039 118.747 115.700 0.014 0.000 2.641 470 S HA 0.176 4.649 4.470 0.004 0.000 0.261 470 S C 0.818 175.423 174.600 0.008 0.000 1.257 470 S CA -0.519 57.688 58.200 0.012 0.000 0.983 470 S CB 0.665 63.862 63.200 -0.006 0.000 0.990 470 S HN 0.683 nan 8.310 nan 0.000 0.572 471 D N 1.017 121.420 120.400 0.005 0.000 2.263 471 D HA -0.083 4.559 4.640 0.004 0.000 0.208 471 D C 0.857 177.156 176.300 -0.002 0.000 0.971 471 D CA 1.300 55.302 54.000 0.004 0.000 0.867 471 D CB -0.296 40.505 40.800 0.002 0.000 0.929 471 D HN 0.813 nan 8.370 nan 0.000 0.492 472 D N -1.169 119.226 120.400 -0.008 0.000 2.340 472 D HA 0.119 4.762 4.640 0.004 0.000 0.217 472 D C 1.483 177.767 176.300 -0.027 0.000 1.081 472 D CA 0.512 54.505 54.000 -0.013 0.000 0.842 472 D CB 0.149 40.943 40.800 -0.010 0.000 0.934 472 D HN 0.163 nan 8.370 nan 0.000 0.511 473 G N 0.231 109.009 108.800 -0.037 0.000 2.176 473 G HA2 -0.289 3.673 3.960 0.004 0.000 0.253 473 G HA3 -0.289 3.673 3.960 0.004 0.000 0.253 473 G C 0.187 175.017 174.900 -0.118 0.000 0.979 473 G CA 0.093 45.148 45.100 -0.075 0.000 0.641 473 G HN 0.444 nan 8.290 nan 0.000 0.530 474 K N 0.662 121.013 120.400 -0.082 0.000 2.144 474 K HA 0.710 5.032 4.320 0.004 0.000 0.270 474 K C 0.128 176.674 176.600 -0.089 0.000 1.005 474 K CA 0.329 56.565 56.287 -0.085 0.000 0.932 474 K CB 1.682 34.156 32.500 -0.044 0.000 1.021 474 K HN 0.707 nan 8.250 nan 0.000 0.462 475 A N 1.851 124.607 122.820 -0.106 0.000 2.549 475 A HA 0.313 4.635 4.320 0.004 0.000 0.297 475 A C -1.741 175.692 177.584 -0.253 0.000 1.061 475 A CA -0.719 51.193 52.037 -0.207 0.000 0.690 475 A CB 0.991 19.762 19.000 -0.380 0.000 1.287 475 A HN 0.843 nan 8.150 nan 0.000 0.402 476 H N 0.208 119.056 119.070 -0.370 0.000 2.502 476 H HA 0.675 5.233 4.556 0.004 0.000 0.327 476 H C -1.531 173.448 175.328 -0.582 0.000 1.099 476 H CA 0.150 56.016 56.048 -0.303 0.000 1.323 476 H CB 0.436 30.097 29.762 -0.169 0.000 1.450 476 H HN 0.418 nan 8.280 nan 0.000 0.502 477 F N 2.176 121.712 119.950 -0.691 0.000 2.529 477 F HA 0.401 4.931 4.527 0.004 0.000 0.320 477 F C -0.293 175.150 175.800 -0.596 0.000 1.118 477 F CA -0.678 57.012 58.000 -0.517 0.000 0.915 477 F CB 2.105 40.786 39.000 -0.532 0.000 1.161 477 F HN 0.403 nan 8.300 nan 0.000 0.445 478 S N 4.491 120.123 115.700 -0.113 0.000 2.659 478 S HA 0.712 5.185 4.470 0.004 0.000 0.312 478 S C -0.754 173.848 174.600 0.004 0.000 1.114 478 S CA -0.501 57.683 58.200 -0.028 0.000 1.063 478 S CB 0.821 64.078 63.200 0.096 0.000 0.996 478 S HN 0.429 nan 8.310 nan 0.000 0.478 479 I N 2.081 122.668 120.570 0.029 0.000 2.468 479 I HA 0.317 4.489 4.170 0.004 0.000 0.285 479 I C 0.265 176.442 176.117 0.100 0.000 1.039 479 I CA -0.491 60.846 61.300 0.062 0.000 1.074 479 I CB 1.937 39.979 38.000 0.071 0.000 1.228 479 I HN 0.515 nan 8.210 nan 0.000 0.436 480 S N 4.327 120.072 115.700 0.076 0.000 2.572 480 S HA 0.043 4.516 4.470 0.004 0.000 0.279 480 S C 1.497 176.133 174.600 0.060 0.000 1.341 480 S CA -0.445 57.801 58.200 0.076 0.000 1.043 480 S CB 0.499 63.736 63.200 0.062 0.000 0.887 480 S HN 0.774 nan 8.310 nan 0.000 0.516 481 N N 3.010 121.739 118.700 0.049 0.000 2.453 481 N HA -0.069 4.674 4.740 0.004 0.000 0.183 481 N C 0.890 176.416 175.510 0.027 0.000 1.041 481 N CA 0.746 53.804 53.050 0.013 0.000 0.900 481 N CB -0.363 38.121 38.487 -0.005 0.000 0.961 481 N HN 0.392 nan 8.380 nan 0.000 0.443 482 S N -0.067 115.657 115.700 0.041 0.000 2.575 482 S HA 0.312 4.784 4.470 0.004 0.000 0.215 482 S C 0.845 175.466 174.600 0.036 0.000 0.966 482 S CA -0.297 57.925 58.200 0.038 0.000 0.911 482 S CB -0.005 63.219 63.200 0.040 0.000 0.780 482 S HN 0.619 nan 8.310 nan 0.000 0.514 483 A N 1.639 124.483 122.820 0.039 0.000 2.540 483 A HA 0.134 4.456 4.320 0.004 0.000 0.239 483 A C 1.112 178.720 177.584 0.041 0.000 1.061 483 A CA -0.084 51.974 52.037 0.036 0.000 0.758 483 A CB 0.138 19.161 19.000 0.039 0.000 0.991 483 A HN 0.422 nan 8.150 nan 0.000 0.502 484 E N 0.825 121.041 120.200 0.028 0.000 2.085 484 E HA -0.143 4.209 4.350 0.004 0.000 0.194 484 E C -0.391 176.245 176.600 0.059 0.000 0.994 484 E CA 1.349 57.767 56.400 0.030 0.000 0.801 484 E CB 0.119 29.823 29.700 0.006 0.000 0.743 484 E HN 0.696 nan 8.360 nan 0.000 0.453 485 D N 0.189 120.618 120.400 0.049 0.000 2.446 485 D HA 0.110 4.752 4.640 0.004 0.000 0.251 485 D C -2.283 174.080 176.300 0.105 0.000 1.137 485 D CA -1.365 52.695 54.000 0.099 0.000 0.890 485 D CB 1.444 42.212 40.800 -0.054 0.000 1.071 485 D HN 0.057 nan 8.370 nan 0.000 0.528 486 P HA 0.131 nan 4.420 nan 0.000 0.226 486 P C -0.821 176.643 177.300 0.274 0.000 1.758 486 P CA -0.270 62.937 63.100 0.179 0.000 0.896 486 P CB -0.789 30.994 31.700 0.139 0.000 1.784 487 F N -1.310 118.575 119.950 -0.108 0.000 2.631 487 F HA 0.687 5.217 4.527 0.004 0.000 0.308 487 F C -1.567 174.062 175.800 -0.285 0.000 1.097 487 F CA -2.289 55.527 58.000 -0.306 0.000 0.952 487 F CB 0.855 39.491 39.000 -0.607 0.000 1.307 487 F HN -0.302 nan 8.300 nan 0.000 0.450 488 I N 2.196 122.547 120.570 -0.364 0.000 2.582 488 I HA 0.788 4.960 4.170 0.004 0.000 0.292 488 I C -0.891 175.036 176.117 -0.316 0.000 1.066 488 I CA -1.102 60.013 61.300 -0.307 0.000 1.053 488 I CB 2.128 40.081 38.000 -0.079 0.000 1.241 488 I HN 1.028 nan 8.210 nan 0.000 0.421 489 A N 7.477 130.162 122.820 -0.225 0.000 2.398 489 A HA 0.902 5.224 4.320 0.004 0.000 0.301 489 A C -0.917 176.711 177.584 0.073 0.000 1.041 489 A CA -0.473 51.494 52.037 -0.117 0.000 0.711 489 A CB 1.257 20.126 19.000 -0.218 0.000 1.240 489 A HN 0.705 nan 8.150 nan 0.000 0.420 490 I N 0.073 120.757 120.570 0.189 0.000 2.828 490 I HA 0.957 5.129 4.170 0.004 0.000 0.302 490 I C -0.615 175.593 176.117 0.151 0.000 1.101 490 I CA -0.939 60.417 61.300 0.093 0.000 1.031 490 I CB 2.411 40.397 38.000 -0.023 0.000 1.231 490 I HN 0.950 nan 8.210 nan 0.000 0.427 491 H N 2.581 121.729 119.070 0.131 0.000 2.960 491 H HA 0.724 5.282 4.556 0.004 0.000 0.323 491 H C 0.308 175.733 175.328 0.161 0.000 1.326 491 H CA -0.387 55.663 56.048 0.003 0.000 1.124 491 H CB 1.096 30.710 29.762 -0.248 0.000 1.853 491 H HN 0.647 nan 8.280 nan 0.000 0.536 492 A N 0.070 123.065 122.820 0.291 0.000 1.948 492 A HA -0.195 4.127 4.320 0.004 0.000 0.220 492 A C 1.519 179.204 177.584 0.169 0.000 1.177 492 A CA 1.997 54.168 52.037 0.223 0.000 0.636 492 A CB -0.847 18.220 19.000 0.111 0.000 0.815 492 A HN 0.797 nan 8.150 nan 0.000 0.449 493 E N -0.260 120.136 120.200 0.327 0.000 2.489 493 E HA -0.015 4.337 4.350 0.004 0.000 0.193 493 E C 1.482 178.106 176.600 0.040 0.000 1.057 493 E CA 0.601 57.118 56.400 0.195 0.000 0.866 493 E CB 0.033 29.875 29.700 0.236 0.000 0.916 493 E HN 0.742 nan 8.360 nan 0.000 0.500 494 S N 0.186 115.778 115.700 -0.181 0.000 2.540 494 S HA 0.104 4.576 4.470 0.004 0.000 0.218 494 S C 0.598 175.088 174.600 -0.183 0.000 0.977 494 S CA -0.429 57.627 58.200 -0.241 0.000 0.918 494 S CB 0.149 63.078 63.200 -0.453 0.000 0.806 494 S HN -0.044 nan 8.310 nan 0.000 0.496 495 K N 1.711 121.959 120.400 -0.254 0.000 2.298 495 K HA 0.334 4.656 4.320 0.004 0.000 0.280 495 K C -0.170 176.221 176.600 -0.349 0.000 1.032 495 K CA -0.409 55.526 56.287 -0.586 0.000 0.958 495 K CB 0.450 32.498 32.500 -0.753 0.000 0.978 495 K HN 0.339 nan 8.250 nan 0.000 0.472 496 L N 0.000 121.016 121.223 -0.346 0.000 2.949 496 L HA 0.000 4.342 4.340 0.004 0.000 0.249 496 L CA 0.000 54.714 54.840 -0.210 0.000 0.813 496 L CB 0.000 41.954 42.059 -0.175 0.000 0.961 496 L HN 0.000 nan 8.230 nan 0.000 0.502