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 2wvk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRLEIPNHTE RFGVVRLHEV QRILELDSGR VRDESPAVGL RRLDDADLRD DATA SEQUENCE VLEQTAIVVP TRNERLKLLE GVLSGIPHEA LILVASNSSP DRFQMERDLL DATA SEQUENCE EEFAHLTERP ALIFHQKDPA LAEALRAGGY PHPIGEDGLV RSGKAEGMIL DATA SEQUENCE ALVFAALSGR RYVGFIDADN YFPGAVWEYV RAYAAGFLMA KTPFAMVRIL DATA SEQUENCE WRYKPKLTED EGVVFRRYGR VSERNNRALN QLIGGVSGFE TDVVKTANAG DATA SEQUENCE EHAMSLGLAL RLPLASGYAV EPQELVSLLE LYGGVFPLED EEVLQHGVEI DATA SEQUENCE FQIETRNPHL HENKGDEHIR DMLLACLATV YHSKLATEEV RQSVLEELQA DATA SEQUENCE AGALAPGEEP PPPVLYPPLS SLDLQAVRKA LRGHFSRFRV P 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.328 55.300 0.048 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 R N 3.142 123.668 120.500 0.044 0.000 2.265 2 R HA 0.791 5.130 4.340 -0.002 0.000 0.319 2 R C -1.699 174.624 176.300 0.037 0.000 1.006 2 R CA -0.297 55.825 56.100 0.037 0.000 0.880 2 R CB 1.118 31.442 30.300 0.040 0.000 1.077 2 R HN 0.616 nan 8.270 nan 0.000 0.454 3 L N 2.848 124.089 121.223 0.030 0.000 2.346 3 L HA 0.331 4.670 4.340 -0.002 0.000 0.274 3 L C 0.006 176.898 176.870 0.036 0.000 1.007 3 L CA -0.593 54.269 54.840 0.037 0.000 0.818 3 L CB 1.888 43.967 42.059 0.034 0.000 1.284 3 L HN 0.635 nan 8.230 nan 0.000 0.424 4 E N 2.505 122.730 120.200 0.041 0.000 2.408 4 E HA 0.278 4.627 4.350 -0.002 0.000 0.259 4 E C -0.880 175.739 176.600 0.033 0.000 1.110 4 E CA -0.308 56.113 56.400 0.035 0.000 0.929 4 E CB 1.139 30.862 29.700 0.038 0.000 0.971 4 E HN 0.448 nan 8.360 nan 0.000 0.438 5 I N 3.021 123.602 120.570 0.019 0.000 2.339 5 I HA 0.212 4.380 4.170 -0.002 0.000 0.290 5 I C -2.064 174.048 176.117 -0.010 0.000 0.994 5 I CA -2.967 58.334 61.300 0.001 0.000 1.191 5 I CB 1.855 39.851 38.000 -0.007 0.000 1.343 5 I HN 0.520 nan 8.210 nan 0.000 0.458 6 P HA -0.047 nan 4.420 nan 0.000 0.258 6 P C 0.210 177.512 177.300 0.002 0.000 1.187 6 P CA 0.374 63.473 63.100 -0.002 0.000 0.767 6 P CB 0.386 32.072 31.700 -0.023 0.000 0.770 7 N N 3.276 121.991 118.700 0.026 0.000 2.149 7 N HA -0.195 4.543 4.740 -0.002 0.000 0.188 7 N C -0.211 175.225 175.510 -0.123 0.000 1.019 7 N CA 0.991 54.024 53.050 -0.028 0.000 0.857 7 N CB 0.012 38.515 38.487 0.026 0.000 0.997 7 N HN 0.558 nan 8.380 nan 0.000 0.426 8 H N -1.438 117.637 119.070 0.008 0.000 2.621 8 H HA 0.439 4.994 4.556 -0.002 0.000 0.360 8 H C -0.920 174.428 175.328 0.033 0.000 1.163 8 H CA -0.325 55.730 56.048 0.012 0.000 1.194 8 H CB 2.256 32.020 29.762 0.004 0.000 1.649 8 H HN -0.148 nan 8.280 nan 0.000 0.532 9 T N 1.644 116.297 114.554 0.165 0.000 2.991 9 T HA 0.132 4.481 4.350 -0.002 0.000 0.303 9 T C -0.697 174.035 174.700 0.052 0.000 1.015 9 T CA -0.828 61.346 62.100 0.123 0.000 1.007 9 T CB 1.590 70.572 68.868 0.189 0.000 1.034 9 T HN 0.516 nan 8.240 nan 0.000 0.446 10 E N 2.408 122.613 120.200 0.008 0.000 2.166 10 E HA 0.241 4.590 4.350 -0.002 0.000 0.279 10 E C -0.302 176.308 176.600 0.017 0.000 1.095 10 E CA -0.227 56.175 56.400 0.004 0.000 0.888 10 E CB 0.395 30.086 29.700 -0.016 0.000 1.041 10 E HN 0.278 nan 8.360 nan 0.000 0.414 11 R N 3.901 124.423 120.500 0.036 0.000 2.202 11 R HA 0.329 4.668 4.340 -0.002 0.000 0.334 11 R C -1.120 175.273 176.300 0.156 0.000 1.036 11 R CA -0.266 55.865 56.100 0.053 0.000 0.878 11 R CB 0.470 30.773 30.300 0.005 0.000 1.067 11 R HN 0.431 nan 8.270 nan 0.000 0.457 12 F N 3.509 123.445 119.950 -0.024 0.000 2.659 12 F HA 0.395 4.921 4.527 -0.002 0.000 0.342 12 F C 0.749 176.563 175.800 0.022 0.000 1.168 12 F CA 0.183 58.181 58.000 -0.003 0.000 1.003 12 F CB 0.996 39.998 39.000 0.003 0.000 1.267 12 F HN 0.743 nan 8.300 nan 0.000 0.463 13 G N 3.435 112.065 108.800 -0.283 0.000 2.622 13 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.307 13 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.307 13 G C 0.718 175.604 174.900 -0.024 0.000 1.226 13 G CA 0.795 45.803 45.100 -0.154 0.000 0.997 13 G HN 1.549 nan 8.290 nan 0.000 0.551 14 V N -0.901 119.034 119.914 0.035 0.000 3.647 14 V HA 0.559 4.677 4.120 -0.002 0.000 0.279 14 V C 1.253 177.382 176.094 0.058 0.000 1.314 14 V CA 0.707 63.032 62.300 0.042 0.000 1.125 14 V CB -0.084 31.763 31.823 0.038 0.000 0.907 14 V HN 0.927 nan 8.190 nan 0.000 0.434 15 V N 1.658 121.635 119.914 0.104 0.000 2.775 15 V HA 0.474 4.592 4.120 -0.002 0.000 0.299 15 V C 0.403 176.519 176.094 0.037 0.000 1.062 15 V CA -0.130 62.234 62.300 0.106 0.000 1.063 15 V CB 0.889 32.835 31.823 0.205 0.000 0.994 15 V HN 0.468 nan 8.190 nan 0.000 0.483 16 R N 3.295 123.760 120.500 -0.059 0.000 2.407 16 R HA 0.469 4.808 4.340 -0.002 0.000 0.298 16 R C -1.167 174.888 176.300 -0.408 0.000 1.166 16 R CA -0.514 55.454 56.100 -0.220 0.000 1.006 16 R CB 0.928 31.062 30.300 -0.275 0.000 1.145 16 R HN 0.547 nan 8.270 nan 0.000 0.538 17 L N 4.673 125.740 121.223 -0.261 0.000 2.259 17 L HA 0.367 4.705 4.340 -0.002 0.000 0.288 17 L C -0.725 176.002 176.870 -0.239 0.000 1.051 17 L CA -0.286 54.414 54.840 -0.234 0.000 0.824 17 L CB 0.041 42.042 42.059 -0.098 0.000 1.206 17 L HN 0.566 nan 8.230 nan 0.000 0.429 18 H N 3.687 122.659 119.070 -0.163 0.000 2.548 18 H HA 0.255 4.809 4.556 -0.002 0.000 0.331 18 H C -0.034 175.244 175.328 -0.083 0.000 1.093 18 H CA -0.479 55.472 56.048 -0.161 0.000 1.367 18 H CB 0.929 30.496 29.762 -0.324 0.000 1.455 18 H HN 0.591 nan 8.280 nan 0.000 0.519 19 E N 0.988 121.248 120.200 0.099 0.000 2.485 19 E HA -0.023 4.325 4.350 -0.002 0.000 0.266 19 E C -0.029 176.610 176.600 0.065 0.000 1.137 19 E CA -0.082 56.357 56.400 0.065 0.000 1.010 19 E CB 0.763 30.510 29.700 0.079 0.000 0.986 19 E HN 0.225 nan 8.360 nan 0.000 0.460 20 V N 2.556 122.498 119.914 0.047 0.000 2.617 20 V HA -0.119 4.000 4.120 -0.002 0.000 0.304 20 V C 0.124 176.256 176.094 0.063 0.000 1.040 20 V CA 0.855 63.187 62.300 0.053 0.000 1.149 20 V CB 0.317 32.156 31.823 0.027 0.000 0.914 20 V HN 0.537 nan 8.190 nan 0.000 0.487 21 Q N 4.993 124.842 119.800 0.082 0.000 2.331 21 Q HA 0.548 4.886 4.340 -0.002 0.000 0.267 21 Q C -0.653 175.396 176.000 0.082 0.000 1.006 21 Q CA -0.789 55.061 55.803 0.078 0.000 0.818 21 Q CB 2.381 31.176 28.738 0.096 0.000 1.276 21 Q HN 0.603 nan 8.270 nan 0.000 0.450 22 R N 1.521 122.064 120.500 0.072 0.000 2.441 22 R HA 0.323 4.662 4.340 -0.002 0.000 0.284 22 R C -0.254 176.095 176.300 0.081 0.000 1.070 22 R CA -0.247 55.902 56.100 0.080 0.000 1.047 22 R CB 0.668 31.011 30.300 0.071 0.000 1.016 22 R HN 0.519 nan 8.270 nan 0.000 0.477 23 I N 3.956 124.583 120.570 0.096 0.000 2.452 23 I HA -0.082 4.086 4.170 -0.002 0.000 0.287 23 I C 1.255 177.423 176.117 0.085 0.000 1.079 23 I CA 0.232 61.584 61.300 0.088 0.000 1.387 23 I CB 0.704 38.766 38.000 0.103 0.000 1.404 23 I HN 0.569 nan 8.210 nan 0.000 0.522 24 L N 5.250 126.514 121.223 0.069 0.000 2.249 24 L HA 0.167 4.505 4.340 -0.002 0.000 0.207 24 L C 0.814 177.724 176.870 0.067 0.000 1.090 24 L CA 0.784 55.662 54.840 0.064 0.000 0.802 24 L CB 0.015 42.104 42.059 0.051 0.000 0.947 24 L HN 0.646 nan 8.230 nan 0.000 0.453 25 E N -0.488 119.755 120.200 0.071 0.000 2.311 25 E HA 0.168 4.517 4.350 -0.002 0.000 0.281 25 E C 0.147 176.804 176.600 0.094 0.000 0.905 25 E CA -0.319 56.126 56.400 0.075 0.000 0.778 25 E CB 1.946 31.683 29.700 0.061 0.000 1.240 25 E HN 0.012 nan 8.360 nan 0.000 0.410 26 L N 2.194 123.489 121.223 0.119 0.000 2.027 26 L HA 0.007 4.346 4.340 -0.002 0.000 0.206 26 L C 0.729 177.727 176.870 0.213 0.000 1.074 26 L CA 1.306 56.253 54.840 0.178 0.000 0.745 26 L CB -0.009 42.185 42.059 0.225 0.000 0.898 26 L HN 0.575 nan 8.230 nan 0.000 0.433 27 D N -1.117 119.390 120.400 0.180 0.000 2.358 27 D HA 0.073 4.712 4.640 -0.002 0.000 0.253 27 D C 0.268 176.635 176.300 0.111 0.000 1.288 27 D CA -0.325 53.789 54.000 0.191 0.000 0.950 27 D CB 1.089 42.018 40.800 0.215 0.000 1.197 27 D HN -0.019 nan 8.370 nan 0.000 0.550 28 S N 1.924 117.679 115.700 0.092 0.000 2.679 28 S HA 0.542 5.011 4.470 -0.002 0.000 0.233 28 S C 1.274 175.906 174.600 0.054 0.000 0.951 28 S CA -0.049 58.188 58.200 0.062 0.000 0.973 28 S CB -0.376 62.855 63.200 0.052 0.000 0.778 28 S HN 0.959 nan 8.310 nan 0.000 0.477 29 G N 1.736 110.574 108.800 0.063 0.000 2.645 29 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.239 29 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.239 29 G C -0.656 174.272 174.900 0.047 0.000 1.331 29 G CA -0.771 44.360 45.100 0.051 0.000 0.890 29 G HN 0.582 nan 8.290 nan 0.000 0.572 30 R N 0.097 120.619 120.500 0.037 0.000 2.239 30 R HA 0.490 4.829 4.340 -0.002 0.000 0.332 30 R C 0.644 176.960 176.300 0.026 0.000 0.988 30 R CA -0.117 56.002 56.100 0.032 0.000 0.859 30 R CB 1.484 31.801 30.300 0.028 0.000 1.148 30 R HN 1.064 nan 8.270 nan 0.000 0.482 31 V N 2.129 122.058 119.914 0.026 0.000 2.740 31 V HA 0.224 4.342 4.120 -0.002 0.000 0.303 31 V C 0.296 176.402 176.094 0.019 0.000 1.054 31 V CA 0.198 62.511 62.300 0.022 0.000 1.106 31 V CB 1.429 33.264 31.823 0.021 0.000 0.957 31 V HN 0.813 nan 8.190 nan 0.000 0.486 32 R N 1.596 122.106 120.500 0.017 0.000 4.650 32 R HA 0.307 4.646 4.340 -0.002 0.000 0.128 32 R C -0.309 175.999 176.300 0.013 0.000 1.329 32 R CA 0.098 56.207 56.100 0.015 0.000 0.975 32 R CB -0.378 29.930 30.300 0.013 0.000 1.371 32 R HN 0.730 nan 8.270 nan 0.000 0.424 33 D N 3.527 123.934 120.400 0.013 0.000 2.346 33 D HA 0.034 4.672 4.640 -0.002 0.000 0.267 33 D C -0.570 175.738 176.300 0.013 0.000 1.320 33 D CA 0.546 54.553 54.000 0.012 0.000 0.951 33 D CB 0.217 41.023 40.800 0.011 0.000 1.079 33 D HN 0.102 nan 8.370 nan 0.000 0.509 34 E N 0.967 121.174 120.200 0.013 0.000 2.344 34 E HA 0.156 4.504 4.350 -0.002 0.000 0.270 34 E C -0.123 176.485 176.600 0.012 0.000 1.021 34 E CA 0.060 56.468 56.400 0.014 0.000 0.887 34 E CB 1.197 30.905 29.700 0.013 0.000 0.997 34 E HN 0.188 nan 8.360 nan 0.000 0.429 35 S N 3.456 119.164 115.700 0.013 0.000 2.473 35 S HA 0.456 4.924 4.470 -0.002 0.000 0.307 35 S C -2.469 172.138 174.600 0.012 0.000 1.094 35 S CA -1.536 56.671 58.200 0.012 0.000 1.070 35 S CB 0.894 64.101 63.200 0.012 0.000 1.019 35 S HN 0.217 nan 8.310 nan 0.000 0.480 36 P HA 0.465 nan 4.420 nan 0.000 0.288 36 P C -1.236 176.070 177.300 0.010 0.000 1.363 36 P CA -0.383 62.723 63.100 0.011 0.000 0.837 36 P CB 0.815 32.520 31.700 0.010 0.000 0.981 37 A N 3.062 125.889 122.820 0.011 0.000 2.290 37 A HA 0.341 4.660 4.320 -0.002 0.000 0.310 37 A C 1.211 178.800 177.584 0.008 0.000 1.202 37 A CA -0.567 51.476 52.037 0.010 0.000 0.837 37 A CB 0.906 19.913 19.000 0.012 0.000 1.139 37 A HN 0.323 nan 8.150 nan 0.000 0.509 38 V N 3.103 123.021 119.914 0.006 0.000 2.453 38 V HA -0.103 4.016 4.120 -0.002 0.000 0.247 38 V C 2.456 178.551 176.094 0.002 0.000 1.048 38 V CA 2.756 65.057 62.300 0.003 0.000 1.049 38 V CB -0.605 31.218 31.823 -0.000 0.000 0.672 38 V HN 1.036 nan 8.190 nan 0.000 0.457 39 G N 0.022 108.825 108.800 0.003 0.000 2.426 39 G HA2 0.095 4.054 3.960 -0.002 0.000 0.214 39 G HA3 0.095 4.054 3.960 -0.002 0.000 0.214 39 G C 0.573 175.478 174.900 0.008 0.000 1.156 39 G CA 0.853 45.955 45.100 0.004 0.000 0.802 39 G HN 0.523 nan 8.290 nan 0.000 0.534 40 L N -3.169 118.061 121.223 0.012 0.000 2.260 40 L HA 0.987 5.325 4.340 -0.002 0.000 0.265 40 L C -0.536 176.343 176.870 0.016 0.000 1.015 40 L CA -1.663 53.187 54.840 0.017 0.000 0.826 40 L CB 1.489 43.561 42.059 0.021 0.000 1.373 40 L HN -0.238 nan 8.230 nan 0.000 0.450 41 R N 0.129 120.640 120.500 0.018 0.000 2.502 41 R HA 0.464 4.802 4.340 -0.002 0.000 0.300 41 R C -1.209 175.101 176.300 0.016 0.000 0.984 41 R CA -0.535 55.575 56.100 0.016 0.000 0.882 41 R CB 1.504 31.812 30.300 0.015 0.000 1.180 41 R HN 0.734 nan 8.270 nan 0.000 0.444 42 R N 5.255 125.765 120.500 0.017 0.000 2.207 42 R HA 0.336 4.675 4.340 -0.002 0.000 0.334 42 R C -0.814 175.495 176.300 0.014 0.000 1.013 42 R CA -0.389 55.722 56.100 0.019 0.000 0.858 42 R CB 0.480 30.793 30.300 0.022 0.000 1.094 42 R HN 0.550 nan 8.270 nan 0.000 0.457 43 L N 4.216 125.446 121.223 0.011 0.000 2.281 43 L HA 0.197 4.536 4.340 -0.002 0.000 0.285 43 L C 0.162 177.042 176.870 0.016 0.000 1.074 43 L CA -0.533 54.309 54.840 0.004 0.000 0.817 43 L CB 1.203 43.253 42.059 -0.015 0.000 1.168 43 L HN 0.655 nan 8.230 nan 0.000 0.434 44 D N 1.585 121.996 120.400 0.018 0.000 2.425 44 D HA -0.077 4.561 4.640 -0.002 0.000 0.247 44 D C 0.981 177.300 176.300 0.032 0.000 1.147 44 D CA -0.027 53.989 54.000 0.026 0.000 0.879 44 D CB 1.097 41.912 40.800 0.024 0.000 1.179 44 D HN 0.636 nan 8.370 nan 0.000 0.456 45 D N 3.249 123.677 120.400 0.046 0.000 2.126 45 D HA -0.295 4.344 4.640 -0.002 0.000 0.190 45 D C 1.798 178.129 176.300 0.051 0.000 1.001 45 D CA 2.205 56.242 54.000 0.061 0.000 0.841 45 D CB -0.048 40.802 40.800 0.083 0.000 0.949 45 D HN 0.452 nan 8.370 nan 0.000 0.446 46 A N 0.167 123.015 122.820 0.046 0.000 1.940 46 A HA -0.204 4.115 4.320 -0.002 0.000 0.219 46 A C 1.970 179.576 177.584 0.037 0.000 1.176 46 A CA 2.033 54.096 52.037 0.043 0.000 0.631 46 A CB -0.717 18.305 19.000 0.037 0.000 0.814 46 A HN 0.312 nan 8.150 nan 0.000 0.446 47 D N 0.232 120.650 120.400 0.030 0.000 2.104 47 D HA -0.159 4.479 4.640 -0.002 0.000 0.194 47 D C 1.937 178.250 176.300 0.021 0.000 0.994 47 D CA 1.200 55.215 54.000 0.025 0.000 0.830 47 D CB -0.508 40.303 40.800 0.018 0.000 0.959 47 D HN 0.459 nan 8.370 nan 0.000 0.452 48 L N 0.512 121.742 121.223 0.012 0.000 2.043 48 L HA -0.195 4.144 4.340 -0.002 0.000 0.212 48 L C 2.571 179.447 176.870 0.010 0.000 1.075 48 L CA 1.409 56.245 54.840 -0.006 0.000 0.752 48 L CB -0.269 41.774 42.059 -0.027 0.000 0.891 48 L HN 0.024 nan 8.230 nan 0.000 0.432 49 R N -0.580 119.940 120.500 0.033 0.000 2.115 49 R HA -0.105 4.234 4.340 -0.002 0.000 0.226 49 R C 1.684 178.018 176.300 0.057 0.000 1.100 49 R CA 1.083 57.214 56.100 0.053 0.000 0.980 49 R CB -0.404 29.941 30.300 0.074 0.000 0.875 49 R HN 0.340 nan 8.270 nan 0.000 0.445 50 D N 0.569 121.000 120.400 0.051 0.000 2.178 50 D HA -0.082 4.556 4.640 -0.002 0.000 0.202 50 D C 1.952 178.294 176.300 0.071 0.000 0.974 50 D CA 0.911 54.943 54.000 0.054 0.000 0.841 50 D CB 0.056 40.884 40.800 0.047 0.000 0.953 50 D HN 0.007 nan 8.370 nan 0.000 0.478 51 V N 0.800 120.757 119.914 0.072 0.000 2.453 51 V HA -0.145 3.973 4.120 -0.002 0.000 0.247 51 V C 2.557 178.728 176.094 0.128 0.000 1.048 51 V CA 0.897 63.263 62.300 0.109 0.000 1.049 51 V CB -0.327 31.522 31.823 0.042 0.000 0.672 51 V HN 0.180 nan 8.190 nan 0.000 0.457 52 L N -0.304 120.969 121.223 0.083 0.000 2.201 52 L HA -0.138 4.201 4.340 -0.002 0.000 0.212 52 L C 2.426 179.343 176.870 0.078 0.000 1.105 52 L CA 1.289 56.178 54.840 0.082 0.000 0.775 52 L CB -0.518 41.568 42.059 0.045 0.000 0.913 52 L HN 0.366 nan 8.230 nan 0.000 0.440 53 E N -0.064 120.178 120.200 0.070 0.000 2.401 53 E HA -0.216 4.132 4.350 -0.002 0.000 0.199 53 E C 1.280 177.905 176.600 0.042 0.000 1.023 53 E CA 0.715 57.147 56.400 0.053 0.000 0.859 53 E CB 0.106 29.836 29.700 0.049 0.000 0.780 53 E HN 0.592 nan 8.360 nan 0.000 0.523 54 Q N -0.342 119.498 119.800 0.065 0.000 2.179 54 Q HA 0.119 4.458 4.340 -0.002 0.000 0.213 54 Q C -0.494 175.525 176.000 0.031 0.000 0.833 54 Q CA 0.091 55.905 55.803 0.018 0.000 0.990 54 Q CB 1.435 30.170 28.738 -0.005 0.000 1.132 54 Q HN -0.042 nan 8.270 nan 0.000 0.493 55 T N 0.803 115.407 114.554 0.083 0.000 2.829 55 T HA 0.622 4.971 4.350 -0.002 0.000 0.280 55 T C -0.590 174.137 174.700 0.045 0.000 0.999 55 T CA -0.618 61.543 62.100 0.101 0.000 0.983 55 T CB 1.716 70.684 68.868 0.166 0.000 0.968 55 T HN 0.161 nan 8.240 nan 0.000 0.446 56 A N 2.855 125.681 122.820 0.011 0.000 2.290 56 A HA 0.740 5.059 4.320 -0.002 0.000 0.310 56 A C -0.471 177.092 177.584 -0.034 0.000 1.202 56 A CA -0.558 51.473 52.037 -0.010 0.000 0.837 56 A CB 0.001 18.985 19.000 -0.028 0.000 1.139 56 A HN 0.760 nan 8.150 nan 0.000 0.509 57 I N 3.099 123.659 120.570 -0.015 0.000 2.359 57 I HA 0.217 4.386 4.170 -0.002 0.000 0.284 57 I C -0.217 175.863 176.117 -0.062 0.000 1.018 57 I CA 0.001 61.288 61.300 -0.022 0.000 1.173 57 I CB 1.644 39.677 38.000 0.055 0.000 1.326 57 I HN 0.378 nan 8.210 nan 0.000 0.462 58 V N 7.346 127.154 119.914 -0.176 0.000 2.508 58 V HA 0.201 4.320 4.120 -0.002 0.000 0.281 58 V C 0.120 176.229 176.094 0.025 0.000 1.041 58 V CA -0.404 61.831 62.300 -0.109 0.000 1.016 58 V CB 1.119 32.815 31.823 -0.211 0.000 0.984 58 V HN 0.357 nan 8.190 nan 0.000 0.478 59 V N 7.721 127.638 119.914 0.006 0.000 2.289 59 V HA 0.313 4.432 4.120 -0.002 0.000 0.272 59 V C -2.138 173.945 176.094 -0.017 0.000 1.026 59 V CA -1.461 60.849 62.300 0.017 0.000 0.807 59 V CB 1.329 33.137 31.823 -0.025 0.000 1.044 59 V HN 0.745 nan 8.190 nan 0.000 0.443 60 P HA 0.356 nan 4.420 nan 0.000 0.277 60 P C -0.316 176.966 177.300 -0.030 0.000 1.240 60 P CA 0.048 63.137 63.100 -0.018 0.000 0.798 60 P CB 1.657 33.379 31.700 0.036 0.000 0.979 61 T N 0.981 115.500 114.554 -0.057 0.000 3.041 61 T HA 0.460 4.809 4.350 -0.002 0.000 0.321 61 T C -1.292 173.385 174.700 -0.038 0.000 1.184 61 T CA -0.693 61.384 62.100 -0.038 0.000 1.050 61 T CB 0.868 69.715 68.868 -0.035 0.000 1.159 61 T HN 0.422 nan 8.240 nan 0.000 0.469 62 R N 3.861 124.348 120.500 -0.020 0.000 2.607 62 R HA 0.366 4.705 4.340 -0.002 0.000 0.278 62 R C -0.028 176.276 176.300 0.007 0.000 1.637 62 R CA -0.318 55.774 56.100 -0.014 0.000 1.325 62 R CB -0.147 30.137 30.300 -0.028 0.000 1.211 62 R HN 0.842 nan 8.270 nan 0.000 0.565 63 N N 1.156 119.871 118.700 0.024 0.000 2.754 63 N HA -0.218 4.521 4.740 -0.002 0.000 0.248 63 N C -0.546 174.972 175.510 0.014 0.000 1.093 63 N CA 1.075 54.141 53.050 0.027 0.000 0.699 63 N CB -0.608 37.897 38.487 0.030 0.000 1.016 63 N HN 0.625 nan 8.380 nan 0.000 0.552 64 E N 1.003 121.204 120.200 0.003 0.000 2.404 64 E HA 0.170 4.519 4.350 -0.002 0.000 0.261 64 E C 0.442 177.030 176.600 -0.019 0.000 1.074 64 E CA -0.248 56.146 56.400 -0.010 0.000 0.917 64 E CB 0.606 30.292 29.700 -0.024 0.000 0.965 64 E HN 0.059 nan 8.360 nan 0.000 0.433 65 R N 3.320 123.803 120.500 -0.028 0.000 2.583 65 R HA -0.044 4.295 4.340 -0.002 0.000 0.274 65 R C 0.985 177.252 176.300 -0.056 0.000 0.998 65 R CA 0.172 56.251 56.100 -0.036 0.000 1.081 65 R CB 0.250 30.523 30.300 -0.045 0.000 0.940 65 R HN 0.657 nan 8.270 nan 0.000 0.413 66 L N 3.843 125.038 121.223 -0.046 0.000 2.023 66 L HA -0.201 4.138 4.340 -0.002 0.000 0.205 66 L C 2.011 178.835 176.870 -0.076 0.000 1.073 66 L CA 1.403 56.208 54.840 -0.058 0.000 0.745 66 L CB -0.442 41.591 42.059 -0.042 0.000 0.900 66 L HN 0.532 nan 8.230 nan 0.000 0.435 67 K N 0.749 121.110 120.400 -0.065 0.000 2.097 67 K HA -0.235 4.084 4.320 -0.002 0.000 0.214 67 K C 1.921 178.450 176.600 -0.119 0.000 1.052 67 K CA 1.683 57.926 56.287 -0.074 0.000 0.932 67 K CB -0.897 31.574 32.500 -0.049 0.000 0.716 67 K HN 0.188 nan 8.250 nan 0.000 0.455 68 L N -0.130 120.998 121.223 -0.157 0.000 2.027 68 L HA -0.102 4.237 4.340 -0.002 0.000 0.206 68 L C 2.305 179.063 176.870 -0.187 0.000 1.074 68 L CA 0.724 55.422 54.840 -0.236 0.000 0.745 68 L CB -0.394 41.477 42.059 -0.313 0.000 0.898 68 L HN 0.180 nan 8.230 nan 0.000 0.433 69 L N -0.191 120.944 121.223 -0.148 0.000 2.046 69 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 69 L C 2.447 179.209 176.870 -0.180 0.000 1.077 69 L CA 1.820 56.577 54.840 -0.138 0.000 0.747 69 L CB -0.771 41.223 42.059 -0.109 0.000 0.896 69 L HN 0.233 nan 8.230 nan 0.000 0.432 70 E N -0.271 119.824 120.200 -0.175 0.000 2.106 70 E HA -0.156 4.192 4.350 -0.002 0.000 0.192 70 E C 2.015 178.474 176.600 -0.235 0.000 0.984 70 E CA 1.138 57.405 56.400 -0.222 0.000 0.806 70 E CB -0.289 29.331 29.700 -0.133 0.000 0.750 70 E HN 0.639 nan 8.360 nan 0.000 0.458 71 G N 0.530 109.226 108.800 -0.174 0.000 2.422 71 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.218 71 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.218 71 G C 1.738 176.547 174.900 -0.153 0.000 1.140 71 G CA 0.612 45.623 45.100 -0.149 0.000 0.775 71 G HN 0.211 nan 8.290 nan 0.000 0.545 72 V N 0.771 120.586 119.914 -0.165 0.000 2.515 72 V HA -0.090 4.029 4.120 -0.002 0.000 0.250 72 V C 2.875 178.877 176.094 -0.154 0.000 1.058 72 V CA 1.268 63.489 62.300 -0.131 0.000 1.064 72 V CB -0.231 31.531 31.823 -0.101 0.000 0.675 72 V HN 0.357 nan 8.190 nan 0.000 0.461 73 L N 0.446 121.494 121.223 -0.292 0.000 2.005 73 L HA -0.139 4.200 4.340 -0.002 0.000 0.207 73 L C 2.771 179.478 176.870 -0.272 0.000 1.072 73 L CA 1.798 56.362 54.840 -0.460 0.000 0.744 73 L CB -0.992 40.412 42.059 -1.091 0.000 0.895 73 L HN 0.541 nan 8.230 nan 0.000 0.433 74 S N 0.089 115.653 115.700 -0.227 0.000 2.428 74 S HA -0.195 4.274 4.470 -0.002 0.000 0.240 74 S C 1.799 176.493 174.600 0.156 0.000 1.036 74 S CA 1.373 59.665 58.200 0.153 0.000 1.009 74 S CB -0.993 62.266 63.200 0.098 0.000 0.803 74 S HN 0.508 nan 8.310 nan 0.000 0.486 75 G N 0.353 109.201 108.800 0.079 0.000 2.939 75 G HA2 0.380 4.338 3.960 -0.002 0.000 0.210 75 G HA3 0.380 4.338 3.960 -0.002 0.000 0.210 75 G C 0.391 175.425 174.900 0.224 0.000 1.160 75 G CA -0.466 44.711 45.100 0.129 0.000 0.770 75 G HN 0.554 nan 8.290 nan 0.000 0.543 76 I N 2.070 122.743 120.570 0.171 0.000 2.471 76 I HA 0.177 4.346 4.170 -0.002 0.000 0.286 76 I C -2.010 174.246 176.117 0.232 0.000 1.079 76 I CA -1.905 59.486 61.300 0.152 0.000 1.398 76 I CB 1.219 39.277 38.000 0.097 0.000 1.403 76 I HN -0.124 nan 8.210 nan 0.000 0.530 77 P HA -0.114 nan 4.420 nan 0.000 0.263 77 P C 0.441 177.868 177.300 0.211 0.000 1.175 77 P CA 0.400 63.629 63.100 0.214 0.000 0.761 77 P CB 0.418 32.098 31.700 -0.033 0.000 0.794 78 H N 2.661 121.828 119.070 0.161 0.000 2.353 78 H HA -0.201 4.353 4.556 -0.003 0.000 0.298 78 H C 1.265 176.645 175.328 0.086 0.000 1.103 78 H CA 2.125 58.242 56.048 0.114 0.000 1.293 78 H CB 0.078 29.895 29.762 0.092 0.000 1.372 78 H HN 0.472 nan 8.280 nan 0.000 0.501 79 E N 0.144 120.409 120.200 0.108 0.000 2.268 79 E HA 0.067 4.416 4.350 -0.002 0.000 0.195 79 E C 0.652 177.256 176.600 0.007 0.000 0.995 79 E CA 0.662 57.090 56.400 0.046 0.000 0.836 79 E CB -0.028 29.726 29.700 0.089 0.000 0.763 79 E HN 0.525 nan 8.360 nan 0.000 0.491 80 A N 0.337 123.167 122.820 0.016 0.000 2.351 80 A HA 0.216 4.535 4.320 -0.002 0.000 0.257 80 A C 0.978 178.565 177.584 0.006 0.000 1.087 80 A CA -0.439 51.614 52.037 0.026 0.000 0.798 80 A CB 0.390 19.417 19.000 0.045 0.000 1.033 80 A HN 0.210 nan 8.150 nan 0.000 0.488 81 L N 2.132 123.367 121.223 0.019 0.000 2.007 81 L HA 0.204 4.542 4.340 -0.002 0.000 0.205 81 L C 0.620 177.508 176.870 0.029 0.000 1.073 81 L CA 1.657 56.510 54.840 0.022 0.000 0.744 81 L CB -0.720 41.360 42.059 0.036 0.000 0.898 81 L HN 0.738 nan 8.230 nan 0.000 0.435 82 I N 0.113 120.697 120.570 0.023 0.000 7.253 82 I HA -0.206 3.963 4.170 -0.002 0.000 0.126 82 I C -1.376 174.744 176.117 0.004 0.000 1.837 82 I CA 0.144 61.455 61.300 0.017 0.000 2.037 82 I CB -0.913 37.113 38.000 0.045 0.000 3.621 82 I HN 0.076 nan 8.210 nan 0.000 0.169 83 L N 6.801 128.010 121.223 -0.022 0.000 2.376 83 L HA 0.656 4.995 4.340 -0.002 0.000 0.275 83 L C -0.130 176.666 176.870 -0.124 0.000 0.987 83 L CA -1.097 53.712 54.840 -0.051 0.000 0.828 83 L CB 1.829 43.899 42.059 0.018 0.000 1.249 83 L HN 0.142 nan 8.230 nan 0.000 0.409 84 V N 2.723 122.518 119.914 -0.197 0.000 2.389 84 V HA 0.423 4.542 4.120 -0.002 0.000 0.264 84 V C 0.724 176.482 176.094 -0.560 0.000 1.049 84 V CA -0.254 61.895 62.300 -0.252 0.000 0.932 84 V CB 1.214 32.932 31.823 -0.176 0.000 1.011 84 V HN 0.859 nan 8.190 nan 0.000 0.475 85 A N 4.398 126.882 122.820 -0.560 0.000 2.252 85 A HA 0.685 5.004 4.320 -0.002 0.000 0.309 85 A C 0.177 177.464 177.584 -0.494 0.000 1.285 85 A CA -0.187 51.289 52.037 -0.934 0.000 0.900 85 A CB 0.886 19.664 19.000 -0.370 0.000 1.157 85 A HN 0.703 nan 8.150 nan 0.000 0.536 86 S N 1.588 116.985 115.700 -0.505 0.000 2.503 86 S HA 0.537 5.006 4.470 -0.002 0.000 0.301 86 S C -0.035 174.242 174.600 -0.538 0.000 1.087 86 S CA -0.665 57.375 58.200 -0.268 0.000 1.042 86 S CB 0.785 64.049 63.200 0.106 0.000 1.043 86 S HN 0.795 nan 8.310 nan 0.000 0.489 87 N N 2.007 120.472 118.700 -0.391 0.000 2.598 87 N HA 0.255 4.994 4.740 -0.002 0.000 0.295 87 N C -0.932 174.520 175.510 -0.097 0.000 1.729 87 N CA -0.126 52.646 53.050 -0.463 0.000 0.877 87 N CB 0.455 38.795 38.487 -0.244 0.000 1.405 87 N HN 0.402 nan 8.380 nan 0.000 0.491 88 S N -0.314 115.453 115.700 0.112 0.000 2.722 88 S HA 0.277 4.746 4.470 -0.002 0.000 0.292 88 S C 0.120 174.855 174.600 0.224 0.000 1.135 88 S CA -0.680 57.623 58.200 0.172 0.000 1.003 88 S CB 1.577 64.879 63.200 0.170 0.000 1.067 88 S HN 0.376 nan 8.310 nan 0.000 0.546 89 S N 1.755 117.532 115.700 0.129 0.000 2.573 89 S HA 0.038 4.507 4.470 -0.002 0.000 0.297 89 S C -1.808 172.845 174.600 0.089 0.000 1.280 89 S CA -0.522 57.732 58.200 0.089 0.000 1.061 89 S CB -0.047 63.189 63.200 0.061 0.000 0.812 89 S HN 0.363 nan 8.310 nan 0.000 0.500 90 P HA -0.207 nan 4.420 nan 0.000 0.219 90 P C 0.688 178.029 177.300 0.068 0.000 1.153 90 P CA 2.095 65.185 63.100 -0.016 0.000 0.865 90 P CB -0.130 31.553 31.700 -0.028 0.000 0.788 91 D N -2.329 118.108 120.400 0.061 0.000 2.301 91 D HA -0.024 4.615 4.640 -0.002 0.000 0.206 91 D C 1.864 178.202 176.300 0.063 0.000 0.979 91 D CA 0.415 54.448 54.000 0.055 0.000 0.874 91 D CB -0.883 39.934 40.800 0.028 0.000 0.968 91 D HN 0.046 nan 8.370 nan 0.000 0.510 92 R N -0.456 120.093 120.500 0.081 0.000 2.073 92 R HA -0.090 4.249 4.340 -0.002 0.000 0.234 92 R C 1.952 178.321 176.300 0.116 0.000 1.134 92 R CA 1.091 57.239 56.100 0.080 0.000 0.952 92 R CB -0.695 29.654 30.300 0.081 0.000 0.850 92 R HN 0.188 nan 8.270 nan 0.000 0.433 93 F N 2.360 122.322 119.950 0.020 0.000 2.111 93 F HA -0.342 4.185 4.527 0.001 0.000 0.300 93 F C 2.507 178.308 175.800 0.003 0.000 1.088 93 F CA 2.173 60.194 58.000 0.033 0.000 1.243 93 F CB -0.425 38.596 39.000 0.034 0.000 0.996 93 F HN 0.003 nan 8.300 nan 0.000 0.483 94 Q N 0.260 120.028 119.800 -0.052 0.000 2.079 94 Q HA -0.179 4.160 4.340 -0.002 0.000 0.200 94 Q C 2.134 178.034 176.000 -0.167 0.000 0.974 94 Q CA 2.292 57.996 55.803 -0.164 0.000 0.840 94 Q CB -0.374 28.337 28.738 -0.044 0.000 0.898 94 Q HN 0.575 nan 8.270 nan 0.000 0.430 95 M N -0.297 119.247 119.600 -0.093 0.000 2.086 95 M HA -0.171 4.307 4.480 -0.002 0.000 0.261 95 M C 1.941 178.176 176.300 -0.108 0.000 1.067 95 M CA 1.983 57.237 55.300 -0.077 0.000 1.116 95 M CB -0.516 32.062 32.600 -0.038 0.000 1.348 95 M HN 0.203 nan 8.290 nan 0.000 0.407 96 E N 0.491 120.614 120.200 -0.128 0.000 2.058 96 E HA -0.188 4.161 4.350 -0.002 0.000 0.194 96 E C 2.129 178.605 176.600 -0.208 0.000 0.997 96 E CA 1.204 57.518 56.400 -0.144 0.000 0.801 96 E CB -0.237 29.397 29.700 -0.111 0.000 0.746 96 E HN 0.468 nan 8.360 nan 0.000 0.450 97 R N 0.951 121.238 120.500 -0.354 0.000 2.094 97 R HA -0.172 4.166 4.340 -0.002 0.000 0.239 97 R C 1.963 178.167 176.300 -0.161 0.000 1.137 97 R CA 1.686 57.596 56.100 -0.316 0.000 0.943 97 R CB -0.426 29.620 30.300 -0.422 0.000 0.850 97 R HN 0.220 nan 8.270 nan 0.000 0.433 98 D N 0.999 121.318 120.400 -0.136 0.000 2.123 98 D HA -0.182 4.457 4.640 -0.002 0.000 0.196 98 D C 1.928 178.205 176.300 -0.038 0.000 0.992 98 D CA 0.852 54.807 54.000 -0.074 0.000 0.833 98 D CB -0.336 40.426 40.800 -0.063 0.000 0.954 98 D HN 0.168 nan 8.370 nan 0.000 0.455 99 L N 0.067 121.261 121.223 -0.048 0.000 2.017 99 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 99 L C 2.273 179.157 176.870 0.024 0.000 1.073 99 L CA 0.966 55.795 54.840 -0.018 0.000 0.745 99 L CB -0.112 41.916 42.059 -0.052 0.000 0.894 99 L HN 0.020 nan 8.230 nan 0.000 0.432 100 L N 0.046 121.266 121.223 -0.006 0.000 2.056 100 L HA -0.228 4.110 4.340 -0.002 0.000 0.207 100 L C 2.449 179.385 176.870 0.109 0.000 1.078 100 L CA 1.834 56.704 54.840 0.049 0.000 0.749 100 L CB -0.545 41.508 42.059 -0.011 0.000 0.901 100 L HN 0.333 nan 8.230 nan 0.000 0.433 101 E N -0.637 119.593 120.200 0.049 0.000 2.058 101 E HA -0.301 4.048 4.350 -0.002 0.000 0.194 101 E C 2.105 178.767 176.600 0.104 0.000 0.997 101 E CA 1.553 57.986 56.400 0.055 0.000 0.801 101 E CB -0.110 29.590 29.700 0.001 0.000 0.746 101 E HN 0.613 nan 8.360 nan 0.000 0.450 102 E N -0.434 119.826 120.200 0.101 0.000 2.058 102 E HA -0.218 4.131 4.350 -0.002 0.000 0.194 102 E C 1.954 178.661 176.600 0.178 0.000 0.997 102 E CA 1.220 57.703 56.400 0.137 0.000 0.801 102 E CB -0.237 29.525 29.700 0.104 0.000 0.746 102 E HN 0.254 nan 8.360 nan 0.000 0.450 103 F N 1.042 121.016 119.950 0.040 0.000 2.069 103 F HA -0.197 4.326 4.527 -0.007 0.000 0.298 103 F C 2.100 177.927 175.800 0.044 0.000 1.113 103 F CA 1.814 59.832 58.000 0.030 0.000 1.214 103 F CB -0.566 38.440 39.000 0.009 0.000 0.978 103 F HN 0.070 nan 8.300 nan 0.000 0.474 104 A N -0.759 122.131 122.820 0.117 0.000 1.902 104 A HA -0.245 4.073 4.320 -0.002 0.000 0.217 104 A C 2.065 179.640 177.584 -0.014 0.000 1.181 104 A CA 1.872 53.919 52.037 0.016 0.000 0.623 104 A CB -1.418 17.645 19.000 0.105 0.000 0.818 104 A HN 0.663 nan 8.150 nan 0.000 0.443 105 H N 0.289 119.332 119.070 -0.045 0.000 2.257 105 H HA -0.144 4.409 4.556 -0.005 0.000 0.292 105 H C 1.743 177.023 175.328 -0.080 0.000 1.075 105 H CA 2.338 58.360 56.048 -0.043 0.000 1.212 105 H CB -0.608 29.142 29.762 -0.021 0.000 1.354 105 H HN 0.316 nan 8.280 nan 0.000 0.497 106 L N -0.258 120.814 121.223 -0.251 0.000 2.079 106 L HA -0.171 4.168 4.340 -0.002 0.000 0.210 106 L C 2.328 179.016 176.870 -0.303 0.000 1.081 106 L CA 1.980 56.622 54.840 -0.330 0.000 0.752 106 L CB -0.633 41.312 42.059 -0.190 0.000 0.896 106 L HN 0.594 nan 8.230 nan 0.000 0.433 107 T N -4.369 109.969 114.554 -0.360 0.000 3.107 107 T HA 0.035 4.383 4.350 -0.002 0.000 0.249 107 T C 0.651 175.292 174.700 -0.098 0.000 1.096 107 T CA -0.180 61.742 62.100 -0.297 0.000 1.012 107 T CB 0.009 68.539 68.868 -0.563 0.000 0.977 107 T HN 0.298 nan 8.240 nan 0.000 0.527 108 E N 1.024 121.153 120.200 -0.118 0.000 2.240 108 E HA -0.212 4.137 4.350 -0.002 0.000 0.194 108 E C -0.170 176.444 176.600 0.023 0.000 1.385 108 E CA 0.126 56.505 56.400 -0.035 0.000 0.686 108 E CB -0.699 28.983 29.700 -0.029 0.000 1.125 108 E HN 0.695 nan 8.360 nan 0.000 0.359 109 R N 1.434 121.921 120.500 -0.022 0.000 2.594 109 R HA 0.420 4.759 4.340 -0.002 0.000 0.265 109 R C -3.008 173.281 176.300 -0.019 0.000 1.070 109 R CA -1.686 54.373 56.100 -0.068 0.000 0.909 109 R CB 1.672 31.873 30.300 -0.165 0.000 1.243 109 R HN -0.041 nan 8.270 nan 0.000 0.455 110 P HA 0.453 nan 4.420 nan 0.000 0.282 110 P C -1.520 175.815 177.300 0.057 0.000 1.249 110 P CA -0.374 62.751 63.100 0.041 0.000 0.806 110 P CB 1.870 33.598 31.700 0.047 0.000 0.984 111 A N 2.588 125.455 122.820 0.080 0.000 2.574 111 A HA 0.684 5.003 4.320 -0.002 0.000 0.297 111 A C -1.280 176.348 177.584 0.073 0.000 1.062 111 A CA -0.671 51.411 52.037 0.074 0.000 0.686 111 A CB 0.964 20.013 19.000 0.082 0.000 1.285 111 A HN 0.424 nan 8.150 nan 0.000 0.403 112 L N 1.399 122.649 121.223 0.045 0.000 2.319 112 L HA 0.867 5.205 4.340 -0.002 0.000 0.267 112 L C -0.418 176.419 176.870 -0.054 0.000 1.011 112 L CA -0.786 54.060 54.840 0.011 0.000 0.818 112 L CB 2.043 44.092 42.059 -0.015 0.000 1.316 112 L HN 0.760 nan 8.230 nan 0.000 0.432 113 I N 1.535 122.079 120.570 -0.043 0.000 2.692 113 I HA 0.625 4.793 4.170 -0.002 0.000 0.293 113 I C -1.625 174.556 176.117 0.106 0.000 1.200 113 I CA -0.304 60.946 61.300 -0.082 0.000 1.036 113 I CB 1.873 39.836 38.000 -0.062 0.000 1.258 113 I HN 0.617 nan 8.210 nan 0.000 0.421 114 F N 4.938 124.887 119.950 -0.001 0.000 2.685 114 F HA 0.604 5.131 4.527 0.000 0.000 0.315 114 F C -1.577 174.275 175.800 0.086 0.000 1.126 114 F CA -0.790 57.249 58.000 0.065 0.000 0.950 114 F CB 1.329 40.028 39.000 -0.502 0.000 1.360 114 F HN 0.459 nan 8.300 nan 0.000 0.469 115 H N 1.864 121.013 119.070 0.133 0.000 2.547 115 H HA 0.292 4.846 4.556 -0.003 0.000 0.342 115 H C 0.138 175.474 175.328 0.013 0.000 1.048 115 H CA -0.269 55.632 56.048 -0.244 0.000 1.204 115 H CB 2.355 31.552 29.762 -0.942 0.000 1.493 115 H HN 0.935 nan 8.280 nan 0.000 0.511 116 Q N 2.369 122.009 119.800 -0.267 0.000 2.197 116 Q HA -0.133 4.206 4.340 -0.002 0.000 0.207 116 Q C 0.608 176.632 176.000 0.040 0.000 0.984 116 Q CA 1.139 56.907 55.803 -0.057 0.000 0.869 116 Q CB 0.335 28.994 28.738 -0.131 0.000 0.906 116 Q HN 0.380 nan 8.270 nan 0.000 0.426 117 K N 1.160 121.662 120.400 0.169 0.000 2.446 117 K HA 0.078 4.397 4.320 -0.002 0.000 0.203 117 K C -0.274 176.406 176.600 0.134 0.000 1.027 117 K CA 0.002 56.391 56.287 0.170 0.000 1.166 117 K CB 0.106 32.718 32.500 0.188 0.000 0.869 117 K HN 0.111 nan 8.250 nan 0.000 0.504 118 D N 2.473 122.964 120.400 0.152 0.000 2.383 118 D HA 0.024 4.663 4.640 -0.002 0.000 0.252 118 D C -1.380 174.961 176.300 0.069 0.000 1.166 118 D CA -1.829 52.232 54.000 0.102 0.000 0.879 118 D CB 1.555 42.470 40.800 0.191 0.000 1.164 118 D HN -0.038 nan 8.370 nan 0.000 0.462 119 P HA -0.091 nan 4.420 nan 0.000 0.221 119 P C 0.993 178.291 177.300 -0.003 0.000 1.150 119 P CA 0.686 63.792 63.100 0.010 0.000 0.800 119 P CB 0.220 31.918 31.700 -0.004 0.000 0.787 120 A N 0.589 123.399 122.820 -0.017 0.000 1.902 120 A HA -0.138 4.181 4.320 -0.002 0.000 0.217 120 A C 2.418 180.003 177.584 0.000 0.000 1.181 120 A CA 1.345 53.336 52.037 -0.077 0.000 0.623 120 A CB -1.574 17.309 19.000 -0.194 0.000 0.818 120 A HN 0.124 nan 8.150 nan 0.000 0.443 121 L N -0.889 120.369 121.223 0.059 0.000 2.083 121 L HA -0.199 4.140 4.340 -0.002 0.000 0.209 121 L C 3.108 179.968 176.870 -0.016 0.000 1.083 121 L CA 1.039 55.888 54.840 0.016 0.000 0.752 121 L CB -0.649 41.424 42.059 0.024 0.000 0.899 121 L HN 0.453 nan 8.230 nan 0.000 0.433 122 A N -0.482 122.338 122.820 0.000 0.000 1.902 122 A HA -0.204 4.115 4.320 -0.002 0.000 0.217 122 A C 2.269 179.847 177.584 -0.011 0.000 1.181 122 A CA 1.491 53.525 52.037 -0.005 0.000 0.623 122 A CB -0.364 18.639 19.000 0.004 0.000 0.818 122 A HN 0.309 nan 8.150 nan 0.000 0.443 123 E N -0.173 120.021 120.200 -0.009 0.000 2.106 123 E HA -0.085 4.264 4.350 -0.002 0.000 0.192 123 E C 2.360 178.956 176.600 -0.007 0.000 0.984 123 E CA 1.077 57.473 56.400 -0.006 0.000 0.806 123 E CB -0.424 29.275 29.700 -0.002 0.000 0.750 123 E HN 0.535 nan 8.360 nan 0.000 0.458 124 A N 1.212 124.024 122.820 -0.013 0.000 1.865 124 A HA -0.170 4.149 4.320 -0.002 0.000 0.217 124 A C 2.406 179.967 177.584 -0.039 0.000 1.191 124 A CA 1.238 53.261 52.037 -0.023 0.000 0.623 124 A CB -0.815 18.156 19.000 -0.048 0.000 0.826 124 A HN 0.209 nan 8.150 nan 0.000 0.444 125 L N -0.363 120.831 121.223 -0.047 0.000 1.989 125 L HA -0.259 4.080 4.340 -0.002 0.000 0.211 125 L C 2.864 179.734 176.870 -0.001 0.000 1.071 125 L CA 2.113 56.937 54.840 -0.026 0.000 0.749 125 L CB -0.584 41.471 42.059 -0.007 0.000 0.890 125 L HN 0.606 nan 8.230 nan 0.000 0.431 126 R N 0.349 120.840 120.500 -0.016 0.000 2.189 126 R HA -0.011 4.328 4.340 -0.002 0.000 0.218 126 R C 2.140 178.428 176.300 -0.019 0.000 1.074 126 R CA 1.006 57.088 56.100 -0.031 0.000 0.991 126 R CB -0.526 29.752 30.300 -0.036 0.000 0.883 126 R HN 0.228 nan 8.270 nan 0.000 0.457 127 A N 1.515 124.329 122.820 -0.010 0.000 1.898 127 A HA 0.037 4.355 4.320 -0.002 0.000 0.216 127 A C 2.283 179.866 177.584 -0.002 0.000 1.181 127 A CA 1.188 53.223 52.037 -0.003 0.000 0.620 127 A CB -0.888 18.115 19.000 0.004 0.000 0.819 127 A HN 0.509 nan 8.150 nan 0.000 0.442 128 G N -1.218 107.580 108.800 -0.003 0.000 3.210 128 G HA2 0.381 4.340 3.960 -0.002 0.000 0.220 128 G HA3 0.381 4.340 3.960 -0.002 0.000 0.220 128 G C 1.009 175.929 174.900 0.033 0.000 1.200 128 G CA 0.518 45.621 45.100 0.004 0.000 0.834 128 G HN 1.567 nan 8.290 nan 0.000 0.524 129 G N -0.664 108.147 108.800 0.018 0.000 2.314 129 G HA2 -0.306 3.652 3.960 -0.002 0.000 0.292 129 G HA3 -0.306 3.652 3.960 -0.002 0.000 0.292 129 G C -0.110 174.811 174.900 0.036 0.000 1.059 129 G CA 0.523 45.629 45.100 0.010 0.000 0.982 129 G HN 0.804 nan 8.290 nan 0.000 0.505 130 Y N 0.047 120.246 120.300 -0.167 0.000 2.497 130 Y HA 0.450 4.999 4.550 -0.002 0.000 0.333 130 Y C -1.894 173.790 175.900 -0.361 0.000 1.046 130 Y CA -1.652 56.289 58.100 -0.265 0.000 1.160 130 Y CB 1.653 40.071 38.460 -0.071 0.000 1.123 130 Y HN 0.108 nan 8.280 nan 0.000 0.638 131 P HA -0.033 nan 4.420 nan 0.000 0.245 131 P C 0.481 177.638 177.300 -0.237 0.000 1.212 131 P CA 1.066 63.996 63.100 -0.283 0.000 0.774 131 P CB 0.002 31.555 31.700 -0.245 0.000 0.999 132 H N 1.041 120.026 119.070 -0.140 0.000 2.489 132 H HA -0.042 4.512 4.556 -0.002 0.000 0.295 132 H C -0.836 174.577 175.328 0.141 0.000 1.082 132 H CA 1.026 57.038 56.048 -0.060 0.000 1.295 132 H CB -1.415 28.206 29.762 -0.236 0.000 1.380 132 H HN 0.394 nan 8.280 nan 0.000 0.548 133 P HA 0.088 nan 4.420 nan 0.000 0.275 133 P C -0.219 177.136 177.300 0.092 0.000 1.310 133 P CA 0.151 63.306 63.100 0.093 0.000 0.904 133 P CB 0.534 32.115 31.700 -0.199 0.000 1.381 134 I N 0.450 121.054 120.570 0.056 0.000 2.648 134 I HA 0.153 4.322 4.170 -0.002 0.000 0.284 134 I C 1.305 177.451 176.117 0.048 0.000 1.153 134 I CA 0.009 61.330 61.300 0.036 0.000 1.426 134 I CB -0.186 37.821 38.000 0.012 0.000 1.381 134 I HN -0.067 nan 8.210 nan 0.000 0.571 135 G N 4.441 113.265 108.800 0.040 0.000 2.616 135 G HA2 0.161 4.120 3.960 -0.002 0.000 0.268 135 G HA3 0.161 4.120 3.960 -0.002 0.000 0.268 135 G C 0.614 175.529 174.900 0.026 0.000 1.213 135 G CA -0.286 44.836 45.100 0.037 0.000 0.926 135 G HN 0.724 nan 8.290 nan 0.000 0.523 136 E N 0.008 120.221 120.200 0.022 0.000 2.106 136 E HA -0.091 4.257 4.350 -0.002 0.000 0.192 136 E C 1.897 178.505 176.600 0.013 0.000 0.984 136 E CA 1.308 57.718 56.400 0.015 0.000 0.806 136 E CB 0.070 29.778 29.700 0.013 0.000 0.750 136 E HN 0.632 nan 8.360 nan 0.000 0.458 137 D N -0.433 119.976 120.400 0.014 0.000 2.390 137 D HA -0.046 4.593 4.640 -0.002 0.000 0.235 137 D C 1.157 177.464 176.300 0.012 0.000 1.040 137 D CA 0.884 54.892 54.000 0.012 0.000 0.923 137 D CB -0.301 40.507 40.800 0.014 0.000 0.886 137 D HN 0.268 nan 8.370 nan 0.000 0.532 138 G N -0.155 108.652 108.800 0.012 0.000 2.143 138 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.249 138 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.249 138 G C -0.094 174.814 174.900 0.012 0.000 0.981 138 G CA 0.425 45.531 45.100 0.010 0.000 0.665 138 G HN 0.557 nan 8.290 nan 0.000 0.528 139 L N -2.783 118.451 121.223 0.017 0.000 2.434 139 L HA 0.844 5.183 4.340 -0.002 0.000 0.260 139 L C 0.529 177.415 176.870 0.026 0.000 0.983 139 L CA -1.767 53.085 54.840 0.020 0.000 0.820 139 L CB 1.270 43.344 42.059 0.024 0.000 1.361 139 L HN 0.126 nan 8.230 nan 0.000 0.410 140 V N 2.168 122.095 119.914 0.022 0.000 2.795 140 V HA -0.121 3.997 4.120 -0.002 0.000 0.298 140 V C 1.141 177.253 176.094 0.031 0.000 1.107 140 V CA 0.420 62.732 62.300 0.021 0.000 1.270 140 V CB -1.267 30.560 31.823 0.007 0.000 0.831 140 V HN 0.958 nan 8.190 nan 0.000 0.473 141 R N 3.905 124.433 120.500 0.047 0.000 2.738 141 R HA 0.333 4.672 4.340 -0.002 0.000 0.268 141 R C 0.276 176.599 176.300 0.038 0.000 1.062 141 R CA -0.508 55.621 56.100 0.049 0.000 1.158 141 R CB 0.218 30.560 30.300 0.070 0.000 1.046 141 R HN 0.524 nan 8.270 nan 0.000 0.493 142 S N -0.352 115.361 115.700 0.022 0.000 2.584 142 S HA 0.535 5.004 4.470 -0.002 0.000 0.270 142 S C 0.210 174.820 174.600 0.016 0.000 1.346 142 S CA 0.568 58.770 58.200 0.003 0.000 1.018 142 S CB 1.090 64.284 63.200 -0.010 0.000 0.899 142 S HN 0.867 nan 8.310 nan 0.000 0.542 143 G N 0.644 109.443 108.800 -0.001 0.000 2.337 143 G HA2 0.091 4.050 3.960 -0.002 0.000 0.310 143 G HA3 0.091 4.050 3.960 -0.002 0.000 0.310 143 G C -0.061 174.838 174.900 -0.002 0.000 1.534 143 G CA -0.491 44.610 45.100 0.002 0.000 0.982 143 G HN 0.568 nan 8.290 nan 0.000 0.672 144 K N 0.230 120.614 120.400 -0.026 0.000 1.973 144 K HA 0.116 4.435 4.320 -0.002 0.000 0.210 144 K C 2.953 179.565 176.600 0.020 0.000 1.045 144 K CA 2.234 58.504 56.287 -0.028 0.000 0.937 144 K CB -0.392 32.066 32.500 -0.070 0.000 0.721 144 K HN 0.930 nan 8.250 nan 0.000 0.438 145 A N 1.469 124.328 122.820 0.065 0.000 1.894 145 A HA -0.333 3.985 4.320 -0.002 0.000 0.220 145 A C 1.933 179.572 177.584 0.091 0.000 1.237 145 A CA 2.616 54.734 52.037 0.135 0.000 0.660 145 A CB -1.104 18.079 19.000 0.305 0.000 0.835 145 A HN 0.560 nan 8.150 nan 0.000 0.461 146 E N -0.546 119.706 120.200 0.087 0.000 2.147 146 E HA -0.112 4.236 4.350 -0.002 0.000 0.199 146 E C 2.073 178.682 176.600 0.015 0.000 1.005 146 E CA 1.335 57.727 56.400 -0.014 0.000 0.810 146 E CB -0.726 28.992 29.700 0.030 0.000 0.736 146 E HN 0.634 nan 8.360 nan 0.000 0.460 147 G N 0.545 109.377 108.800 0.053 0.000 2.433 147 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.216 147 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.216 147 G C 1.517 176.514 174.900 0.162 0.000 1.186 147 G CA 1.171 46.336 45.100 0.108 0.000 0.779 147 G HN 0.135 nan 8.290 nan 0.000 0.543 148 M N -0.018 119.657 119.600 0.125 0.000 2.108 148 M HA -0.010 4.468 4.480 -0.002 0.000 0.261 148 M C 2.640 179.021 176.300 0.134 0.000 1.066 148 M CA 1.174 56.584 55.300 0.184 0.000 1.107 148 M CB -0.571 32.082 32.600 0.088 0.000 1.356 148 M HN 0.191 nan 8.290 nan 0.000 0.406 149 I N 0.637 121.225 120.570 0.029 0.000 2.163 149 I HA -0.323 3.846 4.170 -0.002 0.000 0.243 149 I C 2.388 178.455 176.117 -0.084 0.000 1.085 149 I CA 1.407 62.664 61.300 -0.072 0.000 1.347 149 I CB -0.392 37.505 38.000 -0.171 0.000 1.044 149 I HN 0.273 nan 8.210 nan 0.000 0.408 150 L N 0.124 121.315 121.223 -0.054 0.000 2.056 150 L HA -0.201 4.138 4.340 -0.002 0.000 0.207 150 L C 2.856 179.677 176.870 -0.081 0.000 1.078 150 L CA 1.267 56.009 54.840 -0.163 0.000 0.749 150 L CB -0.779 41.145 42.059 -0.225 0.000 0.901 150 L HN 0.261 nan 8.230 nan 0.000 0.433 151 A N 0.367 123.290 122.820 0.171 0.000 1.883 151 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 151 A C 2.209 179.882 177.584 0.149 0.000 1.186 151 A CA 1.659 53.865 52.037 0.281 0.000 0.624 151 A CB -0.754 18.478 19.000 0.387 0.000 0.822 151 A HN 0.385 nan 8.150 nan 0.000 0.444 152 L N -0.775 120.508 121.223 0.099 0.000 2.217 152 L HA -0.097 4.242 4.340 -0.002 0.000 0.211 152 L C 2.424 179.270 176.870 -0.040 0.000 1.107 152 L CA 0.502 55.365 54.840 0.039 0.000 0.783 152 L CB -0.413 41.673 42.059 0.046 0.000 0.919 152 L HN 0.226 nan 8.230 nan 0.000 0.442 153 V N -0.520 119.329 119.914 -0.109 0.000 2.307 153 V HA -0.267 3.852 4.120 -0.002 0.000 0.245 153 V C 2.268 178.209 176.094 -0.254 0.000 1.045 153 V CA 1.899 64.061 62.300 -0.231 0.000 1.024 153 V CB -0.511 31.096 31.823 -0.359 0.000 0.651 153 V HN 0.215 nan 8.190 nan 0.000 0.449 154 F N 0.661 120.485 119.950 -0.210 0.000 2.134 154 F HA -0.138 4.388 4.527 -0.000 0.000 0.299 154 F C 2.439 178.213 175.800 -0.042 0.000 1.097 154 F CA 1.465 59.378 58.000 -0.146 0.000 1.264 154 F CB -0.934 37.937 39.000 -0.215 0.000 1.001 154 F HN 0.087 nan 8.300 nan 0.000 0.479 155 A N 0.218 123.108 122.820 0.116 0.000 1.873 155 A HA -0.210 4.109 4.320 -0.002 0.000 0.218 155 A C 2.440 180.026 177.584 0.003 0.000 1.193 155 A CA 2.278 54.339 52.037 0.041 0.000 0.629 155 A CB -1.457 17.537 19.000 -0.011 0.000 0.826 155 A HN 0.338 nan 8.150 nan 0.000 0.447 156 A N -0.478 122.323 122.820 -0.031 0.000 1.851 156 A HA -0.098 4.221 4.320 -0.002 0.000 0.216 156 A C 2.177 179.734 177.584 -0.044 0.000 1.195 156 A CA 1.667 53.669 52.037 -0.057 0.000 0.622 156 A CB -0.791 18.161 19.000 -0.080 0.000 0.831 156 A HN 0.488 nan 8.150 nan 0.000 0.444 157 L N 0.643 121.841 121.223 -0.042 0.000 2.187 157 L HA -0.167 4.171 4.340 -0.002 0.000 0.213 157 L C 2.662 179.556 176.870 0.039 0.000 1.100 157 L CA 1.467 56.300 54.840 -0.013 0.000 0.765 157 L CB -0.262 41.808 42.059 0.018 0.000 0.904 157 L HN 0.620 nan 8.230 nan 0.000 0.437 158 S N -1.264 114.489 115.700 0.088 0.000 2.558 158 S HA 0.162 4.631 4.470 -0.002 0.000 0.217 158 S C 1.530 176.143 174.600 0.022 0.000 0.975 158 S CA 0.309 58.574 58.200 0.108 0.000 0.912 158 S CB 0.425 63.727 63.200 0.172 0.000 0.776 158 S HN 0.496 nan 8.310 nan 0.000 0.526 159 G N 1.586 110.374 108.800 -0.021 0.000 2.136 159 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.242 159 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.242 159 G C 0.051 174.902 174.900 -0.081 0.000 0.989 159 G CA -0.216 44.851 45.100 -0.056 0.000 0.682 159 G HN 0.484 nan 8.290 nan 0.000 0.522 160 R N -0.320 120.132 120.500 -0.081 0.000 2.500 160 R HA 0.491 4.829 4.340 -0.002 0.000 0.275 160 R C 1.400 177.559 176.300 -0.236 0.000 1.051 160 R CA -0.466 55.557 56.100 -0.127 0.000 1.088 160 R CB 0.563 30.818 30.300 -0.075 0.000 1.063 160 R HN 0.350 nan 8.270 nan 0.000 0.511 161 R N 0.714 120.958 120.500 -0.427 0.000 2.189 161 R HA 0.099 4.438 4.340 -0.002 0.000 0.203 161 R C -0.055 175.723 176.300 -0.870 0.000 1.012 161 R CA 0.833 56.498 56.100 -0.725 0.000 1.015 161 R CB 0.270 29.838 30.300 -1.220 0.000 0.938 161 R HN 0.385 nan 8.270 nan 0.000 0.472 162 Y N -0.414 119.709 120.300 -0.295 0.000 2.429 162 Y HA 0.520 5.068 4.550 -0.003 0.000 0.342 162 Y C -0.243 175.521 175.900 -0.226 0.000 1.004 162 Y CA -1.469 56.376 58.100 -0.426 0.000 1.075 162 Y CB 2.029 40.108 38.460 -0.635 0.000 1.214 162 Y HN -0.352 nan 8.280 nan 0.000 0.455 163 V N 1.858 121.758 119.914 -0.024 0.000 2.808 163 V HA 0.988 5.107 4.120 -0.002 0.000 0.308 163 V C -0.794 175.188 176.094 -0.188 0.000 1.099 163 V CA -0.168 62.056 62.300 -0.127 0.000 0.920 163 V CB 1.801 33.514 31.823 -0.184 0.000 1.014 163 V HN 0.947 nan 8.190 nan 0.000 0.425 164 G N 4.519 113.122 108.800 -0.327 0.000 2.690 164 G HA2 0.751 4.710 3.960 -0.002 0.000 0.291 164 G HA3 0.751 4.710 3.960 -0.002 0.000 0.291 164 G C -1.934 172.767 174.900 -0.332 0.000 1.403 164 G CA -0.644 44.243 45.100 -0.355 0.000 0.864 164 G HN 0.624 nan 8.290 nan 0.000 0.480 165 F N 0.244 120.214 119.950 0.034 0.000 2.532 165 F HA 0.669 5.195 4.527 -0.003 0.000 0.321 165 F C -0.135 175.815 175.800 0.249 0.000 1.089 165 F CA -1.046 57.018 58.000 0.106 0.000 0.926 165 F CB 2.392 41.390 39.000 -0.002 0.000 1.168 165 F HN 0.029 nan 8.300 nan 0.000 0.459 166 I N 1.802 122.584 120.570 0.354 0.000 2.608 166 I HA 0.182 4.351 4.170 -0.002 0.000 0.295 166 I C -0.671 175.573 176.117 0.213 0.000 1.049 166 I CA -0.804 60.669 61.300 0.287 0.000 1.063 166 I CB 1.848 39.967 38.000 0.199 0.000 1.248 166 I HN 0.548 nan 8.210 nan 0.000 0.424 167 D N 4.786 125.301 120.400 0.192 0.000 2.336 167 D HA 0.248 4.887 4.640 -0.002 0.000 0.249 167 D C 0.906 177.279 176.300 0.122 0.000 1.213 167 D CA -0.032 54.034 54.000 0.110 0.000 0.870 167 D CB 1.589 42.373 40.800 -0.026 0.000 1.076 167 D HN 0.665 nan 8.370 nan 0.000 0.483 168 A N 3.896 126.756 122.820 0.067 0.000 2.234 168 A HA -0.168 4.151 4.320 -0.002 0.000 0.216 168 A C 1.201 178.791 177.584 0.011 0.000 1.167 168 A CA 0.572 52.619 52.037 0.016 0.000 0.698 168 A CB -0.026 18.963 19.000 -0.019 0.000 0.779 168 A HN 0.479 nan 8.150 nan 0.000 0.475 169 D N 0.814 121.270 120.400 0.094 0.000 2.713 169 D HA 0.136 4.775 4.640 -0.002 0.000 0.229 169 D C -0.871 175.542 176.300 0.187 0.000 1.136 169 D CA -0.019 54.053 54.000 0.120 0.000 1.010 169 D CB -0.694 40.231 40.800 0.209 0.000 1.084 169 D HN 0.195 nan 8.370 nan 0.000 0.495 170 N N 1.765 120.450 118.700 -0.025 0.000 2.572 170 N HA 0.026 4.765 4.740 -0.002 0.000 0.287 170 N C -0.280 175.160 175.510 -0.117 0.000 1.136 170 N CA -0.444 52.608 53.050 0.004 0.000 0.900 170 N CB 0.532 39.054 38.487 0.060 0.000 1.484 170 N HN 0.040 nan 8.380 nan 0.000 0.526 171 Y N 1.465 121.789 120.300 0.040 0.000 2.632 171 Y HA 0.177 4.724 4.550 -0.006 0.000 0.301 171 Y C 0.100 175.745 175.900 -0.424 0.000 1.172 171 Y CA 0.788 58.800 58.100 -0.148 0.000 1.328 171 Y CB 0.046 38.415 38.460 -0.151 0.000 1.016 171 Y HN 0.393 nan 8.280 nan 0.000 0.529 172 F N -0.144 119.778 119.950 -0.046 0.000 2.564 172 F HA 0.335 4.864 4.527 0.004 0.000 0.368 172 F C -1.931 173.783 175.800 -0.142 0.000 1.127 172 F CA -2.608 55.337 58.000 -0.092 0.000 1.170 172 F CB 1.280 40.206 39.000 -0.123 0.000 1.397 172 F HN -0.152 nan 8.300 nan 0.000 0.493 173 P HA -0.130 nan 4.420 nan 0.000 0.219 173 P C 1.819 179.115 177.300 -0.006 0.000 1.146 173 P CA 1.228 64.305 63.100 -0.039 0.000 0.808 173 P CB 0.307 31.978 31.700 -0.048 0.000 0.779 174 G N 0.044 108.854 108.800 0.018 0.000 2.422 174 G HA2 -0.208 3.750 3.960 -0.002 0.000 0.218 174 G HA3 -0.208 3.750 3.960 -0.002 0.000 0.218 174 G C 1.621 176.516 174.900 -0.009 0.000 1.140 174 G CA 0.780 45.898 45.100 0.030 0.000 0.775 174 G HN 0.307 nan 8.290 nan 0.000 0.545 175 A N 0.283 123.019 122.820 -0.141 0.000 1.902 175 A HA 0.065 4.384 4.320 -0.002 0.000 0.217 175 A C 2.602 179.629 177.584 -0.929 0.000 1.181 175 A CA 1.816 53.552 52.037 -0.503 0.000 0.623 175 A CB -0.598 18.079 19.000 -0.537 0.000 0.818 175 A HN 0.246 nan 8.150 nan 0.000 0.443 176 V N -2.151 117.428 119.914 -0.559 0.000 2.261 176 V HA -0.278 3.840 4.120 -0.002 0.000 0.246 176 V C 2.177 178.179 176.094 -0.152 0.000 1.047 176 V CA 1.927 63.993 62.300 -0.390 0.000 1.015 176 V CB -1.125 30.615 31.823 -0.138 0.000 0.642 176 V HN 0.836 nan 8.190 nan 0.000 0.446 177 W N 1.119 122.306 121.300 -0.187 0.000 2.304 177 W HA -0.285 4.374 4.660 -0.002 0.000 0.315 177 W C 2.639 179.111 176.519 -0.079 0.000 1.233 177 W CA 2.562 59.849 57.345 -0.095 0.000 1.261 177 W CB -0.206 29.218 29.460 -0.060 0.000 1.150 177 W HN 0.381 nan 8.180 nan 0.000 0.494 178 E N -1.196 119.086 120.200 0.137 0.000 2.058 178 E HA -0.310 4.038 4.350 -0.002 0.000 0.194 178 E C 2.177 178.771 176.600 -0.010 0.000 0.997 178 E CA 1.918 58.345 56.400 0.045 0.000 0.801 178 E CB -0.781 29.026 29.700 0.178 0.000 0.746 178 E HN 0.291 nan 8.360 nan 0.000 0.450 179 Y N 0.357 120.548 120.300 -0.182 0.000 2.165 179 Y HA -0.187 4.362 4.550 -0.001 0.000 0.286 179 Y C 2.511 177.997 175.900 -0.690 0.000 1.155 179 Y CA 0.785 58.688 58.100 -0.328 0.000 1.164 179 Y CB -1.077 37.226 38.460 -0.263 0.000 0.978 179 Y HN 0.010 nan 8.280 nan 0.000 0.513 180 V N 0.391 120.078 119.914 -0.379 0.000 2.307 180 V HA -0.227 3.892 4.120 -0.002 0.000 0.245 180 V C 2.458 178.350 176.094 -0.337 0.000 1.045 180 V CA 1.631 63.677 62.300 -0.422 0.000 1.024 180 V CB -0.470 31.225 31.823 -0.214 0.000 0.651 180 V HN 0.273 nan 8.190 nan 0.000 0.449 181 R N 0.629 120.859 120.500 -0.452 0.000 2.127 181 R HA -0.088 4.250 4.340 -0.002 0.000 0.238 181 R C 2.378 178.538 176.300 -0.233 0.000 1.134 181 R CA 1.505 57.356 56.100 -0.413 0.000 0.975 181 R CB -1.075 28.822 30.300 -0.673 0.000 0.865 181 R HN 0.542 nan 8.270 nan 0.000 0.447 182 A N 0.795 123.492 122.820 -0.204 0.000 1.933 182 A HA -0.176 4.143 4.320 -0.002 0.000 0.218 182 A C 1.793 179.345 177.584 -0.053 0.000 1.175 182 A CA 1.085 53.059 52.037 -0.105 0.000 0.628 182 A CB -0.599 18.372 19.000 -0.048 0.000 0.814 182 A HN 0.205 nan 8.150 nan 0.000 0.444 183 Y N -0.093 120.118 120.300 -0.147 0.000 2.128 183 Y HA -0.145 4.404 4.550 -0.002 0.000 0.284 183 Y C 3.000 178.717 175.900 -0.305 0.000 1.154 183 Y CA 0.329 58.277 58.100 -0.253 0.000 1.149 183 Y CB -1.435 36.999 38.460 -0.043 0.000 0.976 183 Y HN 0.338 nan 8.280 nan 0.000 0.505 184 A N 0.252 123.089 122.820 0.028 0.000 1.883 184 A HA -0.139 4.179 4.320 -0.002 0.000 0.217 184 A C 2.584 180.093 177.584 -0.125 0.000 1.186 184 A CA 2.251 54.282 52.037 -0.011 0.000 0.624 184 A CB -1.291 17.688 19.000 -0.035 0.000 0.822 184 A HN 0.397 nan 8.150 nan 0.000 0.444 185 A N -0.502 122.224 122.820 -0.156 0.000 1.903 185 A HA -0.017 4.302 4.320 -0.002 0.000 0.219 185 A C 2.454 179.831 177.584 -0.344 0.000 1.191 185 A CA 2.372 54.298 52.037 -0.186 0.000 0.638 185 A CB -1.538 17.378 19.000 -0.141 0.000 0.823 185 A HN 0.807 nan 8.150 nan 0.000 0.451 186 G N -1.316 107.180 108.800 -0.507 0.000 2.433 186 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.216 186 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.216 186 G C 1.304 175.632 174.900 -0.954 0.000 1.186 186 G CA 1.095 45.605 45.100 -0.983 0.000 0.779 186 G HN 0.417 nan 8.290 nan 0.000 0.543 187 F N 0.269 119.923 119.950 -0.493 0.000 2.216 187 F HA 0.071 4.597 4.527 -0.003 0.000 0.300 187 F C 2.413 178.010 175.800 -0.339 0.000 1.085 187 F CA 0.199 57.912 58.000 -0.479 0.000 1.326 187 F CB -0.865 37.627 39.000 -0.847 0.000 1.027 187 F HN 0.036 nan 8.300 nan 0.000 0.497 188 L N -0.158 120.987 121.223 -0.131 0.000 1.955 188 L HA -0.251 4.088 4.340 -0.002 0.000 0.213 188 L C 2.459 179.284 176.870 -0.075 0.000 1.072 188 L CA 1.881 56.674 54.840 -0.077 0.000 0.755 188 L CB -0.779 41.234 42.059 -0.077 0.000 0.888 188 L HN 0.081 nan 8.230 nan 0.000 0.432 189 M N -0.802 118.702 119.600 -0.159 0.000 2.255 189 M HA -0.181 4.298 4.480 -0.002 0.000 0.259 189 M C 0.986 177.329 176.300 0.072 0.000 1.071 189 M CA 1.057 56.309 55.300 -0.079 0.000 1.074 189 M CB -0.603 31.906 32.600 -0.151 0.000 1.384 189 M HN 0.355 nan 8.290 nan 0.000 0.415 190 A N 0.399 123.228 122.820 0.014 0.000 2.386 190 A HA 0.130 4.448 4.320 -0.002 0.000 0.248 190 A C 0.869 178.584 177.584 0.218 0.000 1.082 190 A CA -0.052 52.156 52.037 0.285 0.000 0.789 190 A CB 0.381 19.552 19.000 0.285 0.000 1.025 190 A HN 0.183 nan 8.150 nan 0.000 0.490 191 K N 0.287 120.836 120.400 0.248 0.000 2.506 191 K HA 0.176 4.495 4.320 -0.002 0.000 0.204 191 K C -0.073 176.632 176.600 0.176 0.000 1.045 191 K CA 0.390 56.783 56.287 0.177 0.000 1.074 191 K CB 0.519 33.117 32.500 0.163 0.000 0.842 191 K HN 0.799 nan 8.250 nan 0.000 0.514 192 T N 0.021 114.685 114.554 0.183 0.000 2.923 192 T HA 0.337 4.686 4.350 -0.002 0.000 0.311 192 T C -2.514 172.181 174.700 -0.008 0.000 1.183 192 T CA -1.523 60.661 62.100 0.139 0.000 1.020 192 T CB 1.882 70.877 68.868 0.211 0.000 1.165 192 T HN -0.181 nan 8.240 nan 0.000 0.482 193 P HA 0.190 nan 4.420 nan 0.000 0.247 193 P C -0.496 176.382 177.300 -0.704 0.000 1.225 193 P CA 0.115 62.885 63.100 -0.550 0.000 0.768 193 P CB -0.323 30.842 31.700 -0.891 0.000 1.020 194 F N 1.176 121.163 119.950 0.062 0.000 2.359 194 F HA 0.622 5.147 4.527 -0.002 0.000 0.369 194 F C 0.450 176.352 175.800 0.171 0.000 1.084 194 F CA -1.363 56.682 58.000 0.076 0.000 1.096 194 F CB 1.035 40.020 39.000 -0.024 0.000 1.335 194 F HN -0.113 nan 8.300 nan 0.000 0.457 195 A N 4.245 127.311 122.820 0.410 0.000 2.515 195 A HA 0.894 5.212 4.320 -0.002 0.000 0.298 195 A C -1.341 176.549 177.584 0.510 0.000 1.059 195 A CA -0.707 51.610 52.037 0.466 0.000 0.698 195 A CB 2.172 21.505 19.000 0.554 0.000 1.289 195 A HN 0.716 nan 8.150 nan 0.000 0.404 196 M N 2.393 122.225 119.600 0.388 0.000 2.393 196 M HA 0.686 5.165 4.480 -0.002 0.000 0.299 196 M C -2.109 174.292 176.300 0.167 0.000 1.103 196 M CA -0.572 54.905 55.300 0.295 0.000 0.910 196 M CB 2.000 34.758 32.600 0.263 0.000 1.659 196 M HN 0.429 nan 8.290 nan 0.000 0.445 197 V N 4.908 124.814 119.914 -0.012 0.000 2.444 197 V HA 0.583 4.702 4.120 -0.002 0.000 0.294 197 V C -0.801 175.345 176.094 0.086 0.000 1.022 197 V CA -0.607 61.667 62.300 -0.042 0.000 0.850 197 V CB 1.890 33.481 31.823 -0.387 0.000 0.992 197 V HN 0.856 nan 8.190 nan 0.000 0.426 198 R N 4.905 125.506 120.500 0.167 0.000 2.388 198 R HA 0.625 4.964 4.340 -0.002 0.000 0.314 198 R C -0.864 175.544 176.300 0.181 0.000 0.959 198 R CA -0.486 55.727 56.100 0.189 0.000 0.851 198 R CB 1.976 32.351 30.300 0.125 0.000 1.168 198 R HN 0.596 nan 8.270 nan 0.000 0.472 199 I N 5.085 125.791 120.570 0.227 0.000 2.532 199 I HA 0.354 4.522 4.170 -0.002 0.000 0.292 199 I C 0.138 176.285 176.117 0.049 0.000 1.014 199 I CA -0.520 60.872 61.300 0.154 0.000 1.340 199 I CB 0.944 39.042 38.000 0.164 0.000 1.422 199 I HN 0.484 nan 8.210 nan 0.000 0.528 200 L N 2.745 123.959 121.223 -0.015 0.000 2.403 200 L HA 0.744 5.083 4.340 -0.002 0.000 0.253 200 L C -1.796 175.019 176.870 -0.093 0.000 1.045 200 L CA -0.803 53.967 54.840 -0.117 0.000 0.845 200 L CB 2.152 44.179 42.059 -0.054 0.000 1.447 200 L HN 0.724 nan 8.230 nan 0.000 0.411 201 W N 2.305 123.397 121.300 -0.347 0.000 2.968 201 W HA 0.707 5.367 4.660 0.000 0.000 0.337 201 W C -1.436 175.088 176.519 0.008 0.000 1.060 201 W CA -0.573 56.705 57.345 -0.113 0.000 1.240 201 W CB 1.365 30.813 29.460 -0.020 0.000 1.370 201 W HN 0.865 nan 8.180 nan 0.000 0.459 202 R N 4.882 124.940 120.500 -0.737 0.000 2.740 202 R HA 0.708 5.047 4.340 -0.002 0.000 0.282 202 R C -2.141 173.734 176.300 -0.709 0.000 0.969 202 R CA -0.884 54.781 56.100 -0.724 0.000 0.918 202 R CB 2.401 32.505 30.300 -0.326 0.000 1.175 202 R HN 0.612 nan 8.270 nan 0.000 0.464 203 Y N 1.688 121.585 120.300 -0.671 0.000 2.373 203 Y HA 0.382 4.931 4.550 -0.002 0.000 0.336 203 Y C -1.389 174.434 175.900 -0.128 0.000 0.979 203 Y CA -1.309 56.572 58.100 -0.365 0.000 1.080 203 Y CB 1.872 40.124 38.460 -0.346 0.000 1.190 203 Y HN 0.779 nan 8.280 nan 0.000 0.446 204 K N 8.668 128.737 120.400 -0.552 0.000 2.262 204 K HA 0.531 4.850 4.320 -0.002 0.000 0.282 204 K C -2.806 173.342 176.600 -0.753 0.000 1.066 204 K CA -1.819 54.180 56.287 -0.480 0.000 0.901 204 K CB 0.912 33.256 32.500 -0.259 0.000 1.089 204 K HN 0.472 nan 8.250 nan 0.000 0.476 205 P HA 0.416 nan 4.420 nan 0.000 0.345 205 P C -1.347 175.904 177.300 -0.080 0.000 1.344 205 P CA -0.409 62.590 63.100 -0.167 0.000 0.803 205 P CB 0.306 32.100 31.700 0.158 0.000 1.876 206 K N -3.087 117.313 120.400 0.001 0.000 3.663 206 K HA 0.076 4.395 4.320 -0.002 0.000 0.413 206 K C 0.102 176.715 176.600 0.021 0.000 1.089 206 K CA -0.738 55.548 56.287 -0.002 0.000 0.860 206 K CB -0.619 31.867 32.500 -0.023 0.000 1.492 206 K HN 0.166 nan 8.250 nan 0.000 0.517 207 L N 0.441 121.671 121.223 0.012 0.000 2.127 207 L HA 0.005 4.343 4.340 -0.002 0.000 0.211 207 L C 0.726 177.609 176.870 0.021 0.000 1.089 207 L CA 2.089 56.940 54.840 0.017 0.000 0.757 207 L CB -0.005 42.060 42.059 0.009 0.000 0.899 207 L HN 0.762 nan 8.230 nan 0.000 0.434 208 T N 0.183 114.747 114.554 0.017 0.000 3.256 208 T HA 0.292 4.641 4.350 -0.002 0.000 0.249 208 T C -0.682 174.033 174.700 0.024 0.000 0.975 208 T CA -0.176 61.935 62.100 0.018 0.000 1.011 208 T CB -0.264 68.610 68.868 0.010 0.000 1.127 208 T HN 0.397 nan 8.240 nan 0.000 0.543 209 E N 0.915 121.138 120.200 0.040 0.000 2.347 209 E HA 0.397 4.746 4.350 -0.002 0.000 0.285 209 E C -2.009 174.646 176.600 0.092 0.000 0.925 209 E CA -0.647 55.789 56.400 0.061 0.000 0.779 209 E CB 1.115 30.845 29.700 0.051 0.000 1.233 209 E HN -0.076 nan 8.360 nan 0.000 0.414 210 D N 2.410 122.865 120.400 0.093 0.000 2.253 210 D HA 0.299 4.938 4.640 -0.002 0.000 0.249 210 D C 0.379 176.750 176.300 0.118 0.000 1.049 210 D CA -0.088 53.967 54.000 0.091 0.000 0.929 210 D CB 1.253 42.084 40.800 0.053 0.000 1.176 210 D HN 0.599 nan 8.370 nan 0.000 0.437 211 E N 0.400 120.666 120.200 0.111 0.000 2.581 211 E HA 0.179 4.527 4.350 -0.002 0.000 0.195 211 E C 0.355 177.025 176.600 0.117 0.000 0.936 211 E CA -0.091 56.367 56.400 0.096 0.000 1.387 211 E CB -0.284 29.612 29.700 0.327 0.000 1.424 211 E HN 0.579 nan 8.360 nan 0.000 0.742 212 G N 1.422 110.282 108.800 0.100 0.000 2.854 212 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.686 212 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.686 212 G C 0.230 175.203 174.900 0.121 0.000 1.202 212 G CA -0.260 44.896 45.100 0.093 0.000 0.878 212 G HN 0.366 nan 8.290 nan 0.000 0.583 213 V N 1.885 121.851 119.914 0.087 0.000 3.016 213 V HA 0.213 4.332 4.120 -0.002 0.000 0.344 213 V C 1.631 177.771 176.094 0.077 0.000 1.457 213 V CA 1.245 63.591 62.300 0.076 0.000 1.568 213 V CB -0.305 31.549 31.823 0.052 0.000 1.224 213 V HN 1.338 nan 8.190 nan 0.000 0.450 214 V N -1.054 118.925 119.914 0.108 0.000 3.113 214 V HA 0.164 4.283 4.120 -0.002 0.000 0.252 214 V C 1.124 177.302 176.094 0.141 0.000 1.681 214 V CA 0.315 62.673 62.300 0.097 0.000 1.042 214 V CB 0.531 32.400 31.823 0.077 0.000 0.922 214 V HN 0.455 nan 8.190 nan 0.000 0.407 215 F N 1.247 121.225 119.950 0.047 0.000 2.270 215 F HA 0.193 4.719 4.527 -0.002 0.000 0.295 215 F C 2.213 178.079 175.800 0.110 0.000 1.087 215 F CA 1.980 60.026 58.000 0.077 0.000 1.365 215 F CB -0.147 38.859 39.000 0.011 0.000 1.056 215 F HN -0.032 nan 8.300 nan 0.000 0.506 216 R N 0.624 121.220 120.500 0.161 0.000 2.132 216 R HA -0.198 4.141 4.340 -0.002 0.000 0.233 216 R C 2.295 178.563 176.300 -0.052 0.000 1.125 216 R CA 2.101 58.236 56.100 0.060 0.000 0.914 216 R CB -0.360 30.006 30.300 0.109 0.000 0.845 216 R HN 0.176 nan 8.270 nan 0.000 0.431 217 R N -0.200 120.294 120.500 -0.009 0.000 2.249 217 R HA -0.194 4.144 4.340 -0.002 0.000 0.230 217 R C 1.999 178.267 176.300 -0.054 0.000 1.121 217 R CA 1.102 57.185 56.100 -0.029 0.000 0.997 217 R CB -0.853 29.448 30.300 0.002 0.000 0.867 217 R HN 0.507 nan 8.270 nan 0.000 0.465 218 Y N 1.192 121.371 120.300 -0.202 0.000 2.337 218 Y HA 0.058 4.608 4.550 -0.001 0.000 0.293 218 Y C 2.254 177.980 175.900 -0.289 0.000 1.123 218 Y CA 1.131 59.078 58.100 -0.255 0.000 1.201 218 Y CB -0.455 37.827 38.460 -0.296 0.000 1.011 218 Y HN 0.031 nan 8.280 nan 0.000 0.545 219 G N 0.738 109.208 108.800 -0.550 0.000 2.394 219 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.215 219 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.215 219 G C 1.791 176.474 174.900 -0.362 0.000 1.165 219 G CA 0.533 45.308 45.100 -0.541 0.000 0.784 219 G HN 0.292 nan 8.290 nan 0.000 0.535 220 R N 0.614 120.969 120.500 -0.241 0.000 2.211 220 R HA -0.080 4.259 4.340 -0.002 0.000 0.240 220 R C 2.364 178.560 176.300 -0.173 0.000 1.144 220 R CA 1.740 57.741 56.100 -0.165 0.000 0.992 220 R CB -0.424 29.812 30.300 -0.106 0.000 0.869 220 R HN 0.386 nan 8.270 nan 0.000 0.462 221 V N 0.020 119.799 119.914 -0.225 0.000 2.492 221 V HA -0.104 4.014 4.120 -0.002 0.000 0.241 221 V C 2.280 178.241 176.094 -0.223 0.000 1.041 221 V CA 1.890 64.074 62.300 -0.194 0.000 1.057 221 V CB -0.047 31.682 31.823 -0.157 0.000 0.711 221 V HN 0.520 nan 8.190 nan 0.000 0.468 222 S N 0.139 115.635 115.700 -0.341 0.000 2.370 222 S HA -0.319 4.149 4.470 -0.002 0.000 0.226 222 S C 2.000 176.469 174.600 -0.218 0.000 1.033 222 S CA 2.014 60.033 58.200 -0.300 0.000 1.011 222 S CB -0.840 62.102 63.200 -0.431 0.000 0.852 222 S HN 0.840 nan 8.310 nan 0.000 0.457 223 E N 1.458 121.523 120.200 -0.225 0.000 2.070 223 E HA -0.298 4.050 4.350 -0.002 0.000 0.197 223 E C 2.311 178.835 176.600 -0.127 0.000 1.004 223 E CA 1.529 57.831 56.400 -0.164 0.000 0.805 223 E CB -0.215 29.393 29.700 -0.153 0.000 0.744 223 E HN 0.506 nan 8.360 nan 0.000 0.451 224 R N 0.846 121.272 120.500 -0.124 0.000 2.075 224 R HA -0.098 4.241 4.340 -0.002 0.000 0.232 224 R C 1.898 178.147 176.300 -0.086 0.000 1.126 224 R CA 2.011 58.054 56.100 -0.095 0.000 0.963 224 R CB -0.553 29.695 30.300 -0.087 0.000 0.858 224 R HN 0.228 nan 8.270 nan 0.000 0.435 225 N N 0.948 119.590 118.700 -0.096 0.000 2.025 225 N HA -0.160 4.578 4.740 -0.002 0.000 0.194 225 N C 1.297 176.763 175.510 -0.074 0.000 1.044 225 N CA 1.742 54.745 53.050 -0.078 0.000 0.851 225 N CB -0.698 37.740 38.487 -0.082 0.000 1.036 225 N HN 0.269 nan 8.380 nan 0.000 0.422 226 N N 0.937 119.585 118.700 -0.088 0.000 2.069 226 N HA -0.214 4.525 4.740 -0.002 0.000 0.196 226 N C 1.791 177.256 175.510 -0.075 0.000 1.024 226 N CA 0.909 53.910 53.050 -0.082 0.000 0.869 226 N CB -0.428 38.004 38.487 -0.092 0.000 1.035 226 N HN 0.337 nan 8.380 nan 0.000 0.434 227 R N 0.717 121.171 120.500 -0.076 0.000 2.097 227 R HA -0.102 4.237 4.340 -0.002 0.000 0.236 227 R C 2.153 178.418 176.300 -0.058 0.000 1.135 227 R CA 1.858 57.918 56.100 -0.066 0.000 0.934 227 R CB -0.471 29.790 30.300 -0.065 0.000 0.846 227 R HN 0.256 nan 8.270 nan 0.000 0.431 228 A N 0.361 123.149 122.820 -0.054 0.000 1.978 228 A HA -0.165 4.154 4.320 -0.002 0.000 0.220 228 A C 2.166 179.723 177.584 -0.046 0.000 1.170 228 A CA 1.391 53.403 52.037 -0.042 0.000 0.636 228 A CB -0.529 18.452 19.000 -0.033 0.000 0.810 228 A HN 0.375 nan 8.150 nan 0.000 0.448 229 L N -0.058 121.131 121.223 -0.057 0.000 2.056 229 L HA -0.175 4.164 4.340 -0.002 0.000 0.207 229 L C 2.135 178.949 176.870 -0.093 0.000 1.078 229 L CA 1.303 56.100 54.840 -0.071 0.000 0.749 229 L CB -0.435 41.581 42.059 -0.072 0.000 0.901 229 L HN 0.395 nan 8.230 nan 0.000 0.433 230 N N -0.578 118.071 118.700 -0.085 0.000 2.309 230 N HA -0.183 4.556 4.740 -0.002 0.000 0.182 230 N C 1.775 177.241 175.510 -0.074 0.000 1.018 230 N CA 0.867 53.863 53.050 -0.089 0.000 0.876 230 N CB -0.181 38.263 38.487 -0.073 0.000 0.972 230 N HN 0.475 nan 8.380 nan 0.000 0.434 231 Q N 0.396 120.161 119.800 -0.059 0.000 2.084 231 Q HA -0.072 4.267 4.340 -0.002 0.000 0.202 231 Q C 2.046 178.018 176.000 -0.046 0.000 0.978 231 Q CA 0.859 56.636 55.803 -0.044 0.000 0.844 231 Q CB -0.093 28.625 28.738 -0.033 0.000 0.898 231 Q HN 0.209 nan 8.270 nan 0.000 0.426 232 L N 0.532 121.718 121.223 -0.061 0.000 1.976 232 L HA -0.178 4.160 4.340 -0.002 0.000 0.209 232 L C 1.952 178.758 176.870 -0.107 0.000 1.071 232 L CA 1.584 56.385 54.840 -0.065 0.000 0.746 232 L CB -0.360 41.661 42.059 -0.064 0.000 0.890 232 L HN 0.209 nan 8.230 nan 0.000 0.432 233 I N -0.485 119.962 120.570 -0.206 0.000 2.091 233 I HA -0.299 3.870 4.170 -0.002 0.000 0.239 233 I C 2.562 178.605 176.117 -0.124 0.000 1.061 233 I CA 1.622 62.712 61.300 -0.351 0.000 1.317 233 I CB -1.523 36.239 38.000 -0.397 0.000 1.031 233 I HN 0.435 nan 8.210 nan 0.000 0.401 234 G N 0.630 109.393 108.800 -0.061 0.000 2.505 234 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.220 234 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.220 234 G C 1.719 176.641 174.900 0.038 0.000 1.145 234 G CA 1.075 46.185 45.100 0.016 0.000 0.761 234 G HN 0.546 nan 8.290 nan 0.000 0.571 235 G N 0.213 109.020 108.800 0.012 0.000 2.476 235 G HA2 -0.193 3.765 3.960 -0.002 0.000 0.218 235 G HA3 -0.193 3.765 3.960 -0.002 0.000 0.218 235 G C 1.775 176.708 174.900 0.055 0.000 1.164 235 G CA 1.476 46.588 45.100 0.020 0.000 0.768 235 G HN 0.379 nan 8.290 nan 0.000 0.560 236 V N 0.874 120.853 119.914 0.108 0.000 2.346 236 V HA -0.127 3.992 4.120 -0.002 0.000 0.244 236 V C 3.089 179.318 176.094 0.225 0.000 1.037 236 V CA 2.144 64.556 62.300 0.186 0.000 1.029 236 V CB -0.251 31.803 31.823 0.385 0.000 0.663 236 V HN 0.566 nan 8.190 nan 0.000 0.454 237 S N 0.152 116.034 115.700 0.304 0.000 2.382 237 S HA -0.058 4.410 4.470 -0.002 0.000 0.228 237 S C 1.871 176.672 174.600 0.336 0.000 1.027 237 S CA 2.358 60.773 58.200 0.358 0.000 0.991 237 S CB -0.173 63.239 63.200 0.353 0.000 0.823 237 S HN 1.244 nan 8.310 nan 0.000 0.469 238 G N -0.307 108.594 108.800 0.169 0.000 2.268 238 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.240 238 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.240 238 G C 0.065 174.861 174.900 -0.173 0.000 1.010 238 G CA 0.277 45.363 45.100 -0.024 0.000 0.618 238 G HN 0.567 nan 8.290 nan 0.000 0.516 239 F N 1.878 121.841 119.950 0.022 0.000 2.388 239 F HA 0.529 5.055 4.527 -0.002 0.000 0.358 239 F C 0.585 176.383 175.800 -0.003 0.000 1.122 239 F CA -0.762 57.245 58.000 0.011 0.000 1.056 239 F CB 1.587 40.600 39.000 0.022 0.000 1.155 239 F HN 0.149 nan 8.300 nan 0.000 0.461 240 E N 2.638 122.908 120.200 0.117 0.000 2.406 240 E HA 0.058 4.406 4.350 -0.002 0.000 0.258 240 E C -0.285 176.342 176.600 0.045 0.000 1.043 240 E CA 0.162 56.593 56.400 0.051 0.000 0.929 240 E CB 0.670 30.378 29.700 0.014 0.000 0.969 240 E HN 0.632 nan 8.360 nan 0.000 0.462 241 T N 2.864 117.425 114.554 0.011 0.000 2.938 241 T HA 0.252 4.601 4.350 -0.002 0.000 0.285 241 T C -1.081 173.591 174.700 -0.047 0.000 1.028 241 T CA -0.732 61.356 62.100 -0.020 0.000 1.005 241 T CB 1.318 70.167 68.868 -0.032 0.000 1.157 241 T HN 0.507 nan 8.240 nan 0.000 0.550 242 D N 2.219 122.580 120.400 -0.065 0.000 2.978 242 D HA 0.219 4.858 4.640 -0.002 0.000 0.268 242 D C 0.026 176.282 176.300 -0.073 0.000 1.252 242 D CA -0.215 53.743 54.000 -0.070 0.000 0.771 242 D CB 0.691 41.448 40.800 -0.071 0.000 1.361 242 D HN 0.277 nan 8.370 nan 0.000 0.558 243 V N 0.986 120.859 119.914 -0.069 0.000 3.359 243 V HA 0.243 4.362 4.120 -0.002 0.000 0.245 243 V C 0.253 176.316 176.094 -0.052 0.000 1.247 243 V CA 0.532 62.797 62.300 -0.058 0.000 1.145 243 V CB 0.982 32.773 31.823 -0.053 0.000 0.906 243 V HN 0.157 nan 8.190 nan 0.000 0.464 244 V N 3.447 123.323 119.914 -0.063 0.000 2.446 244 V HA 0.286 4.404 4.120 -0.002 0.000 0.276 244 V C 0.776 176.834 176.094 -0.059 0.000 1.030 244 V CA 0.211 62.476 62.300 -0.059 0.000 1.033 244 V CB 0.850 32.631 31.823 -0.070 0.000 0.993 244 V HN 0.396 nan 8.190 nan 0.000 0.477 245 K N 2.618 122.988 120.400 -0.049 0.000 2.469 245 K HA 0.169 4.488 4.320 -0.002 0.000 0.204 245 K C 0.983 177.549 176.600 -0.056 0.000 1.047 245 K CA 0.265 56.516 56.287 -0.060 0.000 1.072 245 K CB 0.996 33.462 32.500 -0.057 0.000 0.863 245 K HN 0.823 nan 8.250 nan 0.000 0.530 246 T N -3.227 111.302 114.554 -0.042 0.000 3.442 246 T HA 0.375 4.723 4.350 -0.002 0.000 0.295 246 T C 1.404 176.084 174.700 -0.034 0.000 1.007 246 T CA 0.154 62.238 62.100 -0.027 0.000 0.962 246 T CB 0.626 69.496 68.868 0.003 0.000 1.187 246 T HN -0.038 nan 8.240 nan 0.000 0.490 247 A N 2.741 125.532 122.820 -0.048 0.000 1.940 247 A HA -0.065 4.254 4.320 -0.002 0.000 0.219 247 A C 1.771 179.333 177.584 -0.036 0.000 1.176 247 A CA 1.093 53.102 52.037 -0.047 0.000 0.631 247 A CB -0.402 18.566 19.000 -0.052 0.000 0.814 247 A HN 0.624 nan 8.150 nan 0.000 0.446 248 N N 0.233 118.920 118.700 -0.022 0.000 2.453 248 N HA 0.302 5.041 4.740 -0.002 0.000 0.270 248 N C -0.068 175.465 175.510 0.039 0.000 1.195 248 N CA 0.550 53.611 53.050 0.018 0.000 0.902 248 N CB 0.453 38.969 38.487 0.048 0.000 1.186 248 N HN 0.378 nan 8.380 nan 0.000 0.510 249 A N 0.577 123.402 122.820 0.008 0.000 2.993 249 A HA 0.336 4.654 4.320 -0.002 0.000 0.281 249 A C 1.655 179.291 177.584 0.086 0.000 1.847 249 A CA -0.116 51.952 52.037 0.052 0.000 1.470 249 A CB -0.776 18.254 19.000 0.050 0.000 1.028 249 A HN 0.373 nan 8.150 nan 0.000 0.604 250 G N 1.154 110.034 108.800 0.134 0.000 2.491 250 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.218 250 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.218 250 G C 0.570 175.663 174.900 0.322 0.000 1.180 250 G CA 0.494 45.699 45.100 0.174 0.000 0.774 250 G HN 0.771 nan 8.290 nan 0.000 0.562 251 E N 2.096 122.484 120.200 0.312 0.000 2.029 251 E HA 0.225 4.573 4.350 -0.002 0.000 0.276 251 E C -0.259 176.640 176.600 0.498 0.000 1.163 251 E CA -0.131 56.520 56.400 0.418 0.000 0.909 251 E CB 0.104 30.030 29.700 0.377 0.000 1.046 251 E HN 0.739 nan 8.360 nan 0.000 0.406 252 H N 0.286 119.514 119.070 0.264 0.000 2.985 252 H HA 0.785 5.340 4.556 -0.002 0.000 0.360 252 H C -1.504 173.739 175.328 -0.142 0.000 1.221 252 H CA -1.296 54.794 56.048 0.070 0.000 1.121 252 H CB 1.448 31.261 29.762 0.085 0.000 1.854 252 H HN 0.363 nan 8.280 nan 0.000 0.551 253 A N 1.355 123.935 122.820 -0.399 0.000 2.485 253 A HA 0.758 5.076 4.320 -0.002 0.000 0.292 253 A C -0.958 176.736 177.584 0.183 0.000 1.147 253 A CA -0.866 50.965 52.037 -0.343 0.000 0.750 253 A CB 2.280 20.810 19.000 -0.783 0.000 1.331 253 A HN 0.852 nan 8.150 nan 0.000 0.419 254 M N 1.048 120.949 119.600 0.502 0.000 2.366 254 M HA 0.352 4.831 4.480 -0.002 0.000 0.287 254 M C -0.574 175.922 176.300 0.327 0.000 1.083 254 M CA -0.176 55.410 55.300 0.476 0.000 0.934 254 M CB 1.881 34.686 32.600 0.342 0.000 1.852 254 M HN 1.156 nan 8.290 nan 0.000 0.502 255 S N 3.243 119.119 115.700 0.294 0.000 2.549 255 S HA 0.177 4.646 4.470 -0.002 0.000 0.283 255 S C 0.855 175.490 174.600 0.058 0.000 1.320 255 S CA -0.654 57.589 58.200 0.072 0.000 1.058 255 S CB 1.120 64.391 63.200 0.117 0.000 0.882 255 S HN 0.800 nan 8.310 nan 0.000 0.498 256 L N 4.302 125.483 121.223 -0.070 0.000 2.043 256 L HA 0.013 4.351 4.340 -0.002 0.000 0.212 256 L C 2.534 179.433 176.870 0.048 0.000 1.075 256 L CA 2.455 57.278 54.840 -0.027 0.000 0.752 256 L CB -1.504 40.491 42.059 -0.106 0.000 0.891 256 L HN 1.041 nan 8.230 nan 0.000 0.432 257 G N -1.002 107.834 108.800 0.061 0.000 2.469 257 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.219 257 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.219 257 G C 1.660 176.765 174.900 0.341 0.000 1.150 257 G CA 1.013 46.247 45.100 0.224 0.000 0.763 257 G HN 0.402 nan 8.290 nan 0.000 0.561 258 L N 0.272 121.720 121.223 0.375 0.000 2.044 258 L HA 0.065 4.404 4.340 -0.002 0.000 0.205 258 L C 3.295 180.286 176.870 0.202 0.000 1.075 258 L CA 1.418 56.432 54.840 0.289 0.000 0.747 258 L CB -0.539 41.719 42.059 0.333 0.000 0.903 258 L HN 0.336 nan 8.230 nan 0.000 0.435 259 A N 0.441 123.375 122.820 0.189 0.000 1.865 259 A HA -0.249 4.070 4.320 -0.002 0.000 0.217 259 A C 2.052 179.710 177.584 0.124 0.000 1.191 259 A CA 1.796 53.934 52.037 0.168 0.000 0.623 259 A CB -0.964 18.131 19.000 0.158 0.000 0.826 259 A HN 0.475 nan 8.150 nan 0.000 0.444 260 L N -1.402 119.876 121.223 0.092 0.000 2.450 260 L HA -0.099 4.240 4.340 -0.002 0.000 0.224 260 L C 2.632 179.546 176.870 0.072 0.000 1.149 260 L CA 1.076 55.950 54.840 0.057 0.000 0.816 260 L CB -0.347 41.730 42.059 0.031 0.000 0.932 260 L HN 0.332 nan 8.230 nan 0.000 0.449 261 R N -0.536 120.021 120.500 0.095 0.000 2.173 261 R HA 0.157 4.495 4.340 -0.002 0.000 0.208 261 R C 0.427 176.790 176.300 0.105 0.000 1.035 261 R CA 0.117 56.274 56.100 0.096 0.000 1.004 261 R CB 0.228 30.582 30.300 0.089 0.000 0.917 261 R HN 0.219 nan 8.270 nan 0.000 0.462 262 L N 2.581 123.875 121.223 0.118 0.000 2.350 262 L HA 0.317 4.655 4.340 -0.002 0.000 0.275 262 L C -1.986 174.942 176.870 0.096 0.000 1.099 262 L CA -2.288 52.614 54.840 0.103 0.000 0.808 262 L CB 0.752 42.887 42.059 0.126 0.000 1.149 262 L HN -0.057 nan 8.230 nan 0.000 0.442 263 P HA 0.296 nan 4.420 nan 0.000 0.274 263 P C -1.135 176.227 177.300 0.104 0.000 1.256 263 P CA -0.257 62.895 63.100 0.087 0.000 0.795 263 P CB 0.971 32.687 31.700 0.026 0.000 1.038 264 L N -0.435 120.873 121.223 0.141 0.000 2.455 264 L HA 0.655 4.994 4.340 -0.002 0.000 0.264 264 L C -0.154 176.788 176.870 0.120 0.000 0.968 264 L CA -1.012 53.917 54.840 0.148 0.000 0.827 264 L CB 2.107 44.291 42.059 0.208 0.000 1.317 264 L HN 0.337 nan 8.230 nan 0.000 0.407 265 A N 0.798 123.655 122.820 0.063 0.000 2.294 265 A HA 0.670 4.989 4.320 -0.002 0.000 0.330 265 A C 0.815 178.416 177.584 0.029 0.000 1.133 265 A CA 0.085 52.125 52.037 0.006 0.000 0.836 265 A CB 1.296 20.292 19.000 -0.006 0.000 1.190 265 A HN 0.852 nan 8.150 nan 0.000 0.492 266 S N 1.546 117.234 115.700 -0.019 0.000 2.348 266 S HA 0.143 4.611 4.470 -0.002 0.000 0.219 266 S C 1.346 175.935 174.600 -0.019 0.000 1.033 266 S CA 0.763 58.971 58.200 0.014 0.000 0.974 266 S CB -0.885 62.300 63.200 -0.025 0.000 0.868 266 S HN 1.204 nan 8.310 nan 0.000 0.459 267 G N -0.109 108.669 108.800 -0.037 0.000 2.546 267 G HA2 0.362 4.321 3.960 -0.002 0.000 0.239 267 G HA3 0.362 4.321 3.960 -0.002 0.000 0.239 267 G C 0.165 175.025 174.900 -0.067 0.000 1.476 267 G CA -0.500 44.549 45.100 -0.085 0.000 1.064 267 G HN 0.343 nan 8.290 nan 0.000 0.561 268 Y N 0.631 120.939 120.300 0.013 0.000 2.716 268 Y HA 0.053 4.602 4.550 -0.003 0.000 0.302 268 Y C 2.776 178.684 175.900 0.013 0.000 1.160 268 Y CA 0.633 58.746 58.100 0.021 0.000 1.362 268 Y CB -0.332 38.152 38.460 0.040 0.000 0.988 268 Y HN 0.327 nan 8.280 nan 0.000 0.546 269 A N -0.474 122.428 122.820 0.136 0.000 2.066 269 A HA -0.079 4.240 4.320 -0.002 0.000 0.218 269 A C 2.256 179.868 177.584 0.046 0.000 1.157 269 A CA 1.166 53.252 52.037 0.082 0.000 0.670 269 A CB -1.034 18.000 19.000 0.057 0.000 0.804 269 A HN 0.260 nan 8.150 nan 0.000 0.453 270 V N 0.121 120.056 119.914 0.036 0.000 2.225 270 V HA -0.415 3.704 4.120 -0.002 0.000 0.252 270 V C 2.243 178.322 176.094 -0.026 0.000 1.055 270 V CA 2.653 64.958 62.300 0.009 0.000 1.032 270 V CB -1.533 30.286 31.823 -0.006 0.000 0.655 270 V HN 0.586 nan 8.190 nan 0.000 0.458 271 E N 1.050 121.222 120.200 -0.047 0.000 2.033 271 E HA -0.141 4.207 4.350 -0.002 0.000 0.199 271 E C 0.295 176.847 176.600 -0.080 0.000 1.011 271 E CA 2.202 58.526 56.400 -0.127 0.000 0.815 271 E CB -1.830 27.810 29.700 -0.100 0.000 0.755 271 E HN 0.552 nan 8.360 nan 0.000 0.451 272 P HA -0.197 nan 4.420 nan 0.000 0.216 272 P C 1.281 178.575 177.300 -0.010 0.000 1.153 272 P CA 1.364 64.454 63.100 -0.017 0.000 0.858 272 P CB 0.053 31.756 31.700 0.005 0.000 0.789 273 Q N -0.042 119.758 119.800 0.000 0.000 2.061 273 Q HA -0.211 4.127 4.340 -0.002 0.000 0.204 273 Q C 2.112 178.117 176.000 0.008 0.000 0.984 273 Q CA 1.588 57.396 55.803 0.008 0.000 0.846 273 Q CB -0.729 28.017 28.738 0.013 0.000 0.902 273 Q HN 0.417 nan 8.270 nan 0.000 0.421 274 E N 0.184 120.384 120.200 0.001 0.000 2.082 274 E HA -0.243 4.106 4.350 -0.002 0.000 0.215 274 E C 2.189 178.808 176.600 0.031 0.000 1.048 274 E CA 1.612 58.023 56.400 0.020 0.000 0.869 274 E CB -0.273 29.415 29.700 -0.019 0.000 0.773 274 E HN 0.275 nan 8.360 nan 0.000 0.466 275 L N 0.282 121.509 121.223 0.007 0.000 1.989 275 L HA -0.223 4.116 4.340 -0.002 0.000 0.211 275 L C 2.572 179.451 176.870 0.014 0.000 1.071 275 L CA 1.006 55.852 54.840 0.010 0.000 0.749 275 L CB -0.626 41.421 42.059 -0.021 0.000 0.890 275 L HN 0.112 nan 8.230 nan 0.000 0.431 276 V N -0.394 119.523 119.914 0.005 0.000 2.255 276 V HA -0.310 3.808 4.120 -0.002 0.000 0.247 276 V C 2.594 178.703 176.094 0.026 0.000 1.051 276 V CA 2.180 64.487 62.300 0.011 0.000 1.018 276 V CB -0.671 31.160 31.823 0.014 0.000 0.641 276 V HN 0.426 nan 8.190 nan 0.000 0.445 277 S N 0.259 115.968 115.700 0.015 0.000 2.359 277 S HA -0.222 4.246 4.470 -0.002 0.000 0.223 277 S C 1.962 176.551 174.600 -0.019 0.000 1.039 277 S CA 1.855 60.049 58.200 -0.009 0.000 1.042 277 S CB -0.607 62.591 63.200 -0.004 0.000 0.915 277 S HN 0.449 nan 8.310 nan 0.000 0.439 278 L N 0.912 122.168 121.223 0.054 0.000 2.021 278 L HA -0.211 4.127 4.340 -0.002 0.000 0.215 278 L C 2.350 179.314 176.870 0.156 0.000 1.074 278 L CA 1.392 56.321 54.840 0.149 0.000 0.760 278 L CB -0.636 41.547 42.059 0.208 0.000 0.889 278 L HN 0.312 nan 8.230 nan 0.000 0.433 279 L N -1.170 120.147 121.223 0.157 0.000 2.109 279 L HA -0.155 4.183 4.340 -0.002 0.000 0.207 279 L C 2.524 179.564 176.870 0.283 0.000 1.086 279 L CA 0.987 56.001 54.840 0.290 0.000 0.760 279 L CB -0.510 41.657 42.059 0.180 0.000 0.910 279 L HN 0.265 nan 8.230 nan 0.000 0.437 280 E N 0.405 120.699 120.200 0.157 0.000 2.051 280 E HA -0.214 4.135 4.350 -0.002 0.000 0.192 280 E C 2.345 178.982 176.600 0.061 0.000 0.991 280 E CA 1.181 57.684 56.400 0.172 0.000 0.799 280 E CB -0.160 29.563 29.700 0.037 0.000 0.748 280 E HN 0.454 nan 8.360 nan 0.000 0.449 281 L N -0.411 120.680 121.223 -0.219 0.000 2.056 281 L HA -0.157 4.182 4.340 -0.002 0.000 0.207 281 L C 1.341 177.878 176.870 -0.554 0.000 1.078 281 L CA 1.068 55.558 54.840 -0.582 0.000 0.749 281 L CB -0.052 41.300 42.059 -1.179 0.000 0.901 281 L HN 0.190 nan 8.230 nan 0.000 0.433 282 Y N -1.732 118.626 120.300 0.097 0.000 2.660 282 Y HA 0.319 4.867 4.550 -0.002 0.000 0.254 282 Y C 1.776 177.700 175.900 0.040 0.000 1.176 282 Y CA -0.301 57.835 58.100 0.060 0.000 1.195 282 Y CB -0.387 38.099 38.460 0.043 0.000 1.190 282 Y HN -0.079 nan 8.280 nan 0.000 0.535 283 G N -0.227 108.640 108.800 0.112 0.000 2.551 283 G HA2 0.299 4.258 3.960 -0.002 0.000 0.216 283 G HA3 0.299 4.258 3.960 -0.002 0.000 0.216 283 G C 1.613 176.305 174.900 -0.347 0.000 1.137 283 G CA 0.703 45.689 45.100 -0.190 0.000 0.798 283 G HN 0.587 nan 8.290 nan 0.000 0.536 284 G N -0.852 107.870 108.800 -0.130 0.000 2.259 284 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.217 284 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.217 284 G C 1.049 175.847 174.900 -0.170 0.000 1.001 284 G CA 0.340 45.361 45.100 -0.133 0.000 0.627 284 G HN 0.725 nan 8.290 nan 0.000 0.501 285 V N 0.574 120.329 119.914 -0.266 0.000 3.590 285 V HA 0.402 4.521 4.120 -0.002 0.000 0.272 285 V C 0.444 176.067 176.094 -0.786 0.000 1.233 285 V CA 1.102 63.122 62.300 -0.467 0.000 1.182 285 V CB -1.311 30.201 31.823 -0.519 0.000 0.901 285 V HN 0.323 nan 8.190 nan 0.000 0.485 286 F N -0.729 119.190 119.950 -0.052 0.000 2.631 286 F HA 0.550 5.075 4.527 -0.002 0.000 0.308 286 F C -2.458 173.320 175.800 -0.036 0.000 1.097 286 F CA -2.832 55.143 58.000 -0.042 0.000 0.952 286 F CB 1.330 40.300 39.000 -0.050 0.000 1.307 286 F HN -0.227 nan 8.300 nan 0.000 0.450 287 P HA 0.150 nan 4.420 nan 0.000 0.262 287 P C -1.023 176.334 177.300 0.095 0.000 1.182 287 P CA 0.077 63.237 63.100 0.100 0.000 0.761 287 P CB 0.629 32.375 31.700 0.077 0.000 0.795 288 L N 2.010 123.281 121.223 0.079 0.000 2.319 288 L HA 0.407 4.745 4.340 -0.002 0.000 0.281 288 L C 0.772 177.686 176.870 0.073 0.000 1.005 288 L CA 0.085 54.975 54.840 0.083 0.000 0.828 288 L CB 1.441 43.582 42.059 0.137 0.000 1.227 288 L HN 0.064 nan 8.230 nan 0.000 0.415 289 E N 1.013 121.248 120.200 0.058 0.000 2.042 289 E HA -0.024 4.325 4.350 -0.002 0.000 0.189 289 E C -0.122 176.509 176.600 0.053 0.000 0.974 289 E CA 0.551 56.978 56.400 0.046 0.000 0.806 289 E CB -0.078 29.639 29.700 0.030 0.000 0.769 289 E HN 0.844 nan 8.360 nan 0.000 0.451 290 D N 2.226 122.664 120.400 0.062 0.000 3.061 290 D HA -0.147 4.492 4.640 -0.002 0.000 0.226 290 D C 0.979 177.311 176.300 0.053 0.000 1.168 290 D CA 0.357 54.389 54.000 0.054 0.000 0.822 290 D CB 0.567 41.404 40.800 0.063 0.000 1.152 290 D HN 0.050 nan 8.370 nan 0.000 0.555 291 E N 3.553 123.787 120.200 0.057 0.000 2.006 291 E HA -0.161 4.188 4.350 -0.002 0.000 0.192 291 E C 1.566 178.232 176.600 0.109 0.000 0.993 291 E CA 0.700 57.144 56.400 0.072 0.000 0.808 291 E CB 0.003 29.746 29.700 0.071 0.000 0.764 291 E HN 0.602 nan 8.360 nan 0.000 0.449 292 E N 0.639 120.928 120.200 0.147 0.000 2.219 292 E HA -0.134 4.215 4.350 -0.002 0.000 0.198 292 E C 2.169 179.013 176.600 0.408 0.000 0.998 292 E CA 0.621 57.201 56.400 0.301 0.000 0.818 292 E CB 0.038 29.924 29.700 0.310 0.000 0.741 292 E HN 0.073 nan 8.360 nan 0.000 0.477 293 V N 0.920 120.878 119.914 0.074 0.000 2.426 293 V HA -0.178 3.941 4.120 -0.002 0.000 0.242 293 V C 2.376 178.460 176.094 -0.016 0.000 1.036 293 V CA 1.107 63.303 62.300 -0.173 0.000 1.044 293 V CB -0.459 30.950 31.823 -0.690 0.000 0.688 293 V HN 0.201 nan 8.190 nan 0.000 0.462 294 L N 0.546 121.773 121.223 0.006 0.000 2.263 294 L HA -0.221 4.117 4.340 -0.002 0.000 0.216 294 L C 2.177 179.084 176.870 0.063 0.000 1.111 294 L CA 2.410 57.277 54.840 0.045 0.000 0.773 294 L CB -0.575 41.519 42.059 0.057 0.000 0.906 294 L HN 0.459 nan 8.230 nan 0.000 0.439 295 Q N -1.952 117.913 119.800 0.108 0.000 2.259 295 Q HA -0.067 4.272 4.340 -0.002 0.000 0.201 295 Q C 1.770 177.762 176.000 -0.013 0.000 0.938 295 Q CA 1.055 56.890 55.803 0.053 0.000 0.872 295 Q CB -0.049 28.736 28.738 0.077 0.000 0.971 295 Q HN 0.704 nan 8.270 nan 0.000 0.494 296 H N -0.822 118.320 119.070 0.120 0.000 2.648 296 H HA 0.280 4.835 4.556 -0.002 0.000 0.265 296 H C 0.779 176.185 175.328 0.131 0.000 0.961 296 H CA 0.271 56.398 56.048 0.131 0.000 1.185 296 H CB 0.819 30.682 29.762 0.168 0.000 1.449 296 H HN 0.390 nan 8.280 nan 0.000 0.523 297 G N 1.269 110.197 108.800 0.214 0.000 2.894 297 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.247 297 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.247 297 G C -0.427 174.556 174.900 0.138 0.000 1.442 297 G CA -0.069 45.097 45.100 0.110 0.000 0.897 297 G HN 0.193 nan 8.290 nan 0.000 0.550 298 V N 0.314 120.261 119.914 0.054 0.000 2.555 298 V HA 0.611 4.729 4.120 -0.002 0.000 0.302 298 V C 0.233 176.372 176.094 0.074 0.000 1.038 298 V CA -0.540 61.816 62.300 0.094 0.000 0.887 298 V CB 1.776 33.614 31.823 0.026 0.000 0.991 298 V HN 0.771 nan 8.190 nan 0.000 0.434 299 E N 3.720 123.994 120.200 0.123 0.000 2.151 299 E HA 0.585 4.933 4.350 -0.002 0.000 0.275 299 E C -1.156 175.482 176.600 0.065 0.000 0.936 299 E CA -0.455 55.952 56.400 0.012 0.000 0.777 299 E CB 1.977 31.770 29.700 0.156 0.000 1.108 299 E HN 0.568 nan 8.360 nan 0.000 0.401 300 I N 4.084 124.585 120.570 -0.114 0.000 2.355 300 I HA 0.276 4.445 4.170 -0.002 0.000 0.288 300 I C -0.697 175.383 176.117 -0.062 0.000 0.999 300 I CA -0.573 60.731 61.300 0.007 0.000 1.163 300 I CB 0.631 38.632 38.000 0.002 0.000 1.316 300 I HN 0.366 nan 8.210 nan 0.000 0.454 301 F N 4.520 124.529 119.950 0.097 0.000 2.404 301 F HA 0.372 4.897 4.527 -0.002 0.000 0.345 301 F C 0.507 176.350 175.800 0.072 0.000 1.110 301 F CA -0.243 57.828 58.000 0.119 0.000 1.130 301 F CB 1.163 40.187 39.000 0.040 0.000 1.129 301 F HN 0.372 nan 8.300 nan 0.000 0.500 302 Q N 4.839 124.768 119.800 0.216 0.000 2.413 302 Q HA 0.479 4.818 4.340 -0.002 0.000 0.258 302 Q C -1.005 175.084 176.000 0.148 0.000 1.037 302 Q CA -0.276 55.614 55.803 0.144 0.000 0.764 302 Q CB 1.875 30.661 28.738 0.079 0.000 1.217 302 Q HN 0.572 nan 8.270 nan 0.000 0.490 303 I N 1.520 122.180 120.570 0.151 0.000 2.377 303 I HA 0.251 4.420 4.170 -0.002 0.000 0.293 303 I C 0.038 176.223 176.117 0.113 0.000 0.987 303 I CA -0.586 60.793 61.300 0.133 0.000 1.185 303 I CB 1.743 39.818 38.000 0.125 0.000 1.341 303 I HN 0.477 nan 8.210 nan 0.000 0.455 304 E N 5.595 125.862 120.200 0.111 0.000 2.081 304 E HA 0.237 4.586 4.350 -0.002 0.000 0.276 304 E C -0.343 176.364 176.600 0.178 0.000 0.950 304 E CA -0.618 55.859 56.400 0.129 0.000 0.776 304 E CB 0.955 30.716 29.700 0.102 0.000 1.094 304 E HN 0.681 nan 8.360 nan 0.000 0.402 305 T N 2.129 116.828 114.554 0.241 0.000 2.898 305 T HA 0.198 4.547 4.350 -0.002 0.000 0.301 305 T C 1.156 176.045 174.700 0.315 0.000 1.049 305 T CA -0.729 61.545 62.100 0.291 0.000 1.095 305 T CB 1.358 70.462 68.868 0.393 0.000 0.976 305 T HN 0.424 nan 8.240 nan 0.000 0.539 306 R N 0.979 121.627 120.500 0.247 0.000 2.119 306 R HA 0.105 4.443 4.340 -0.002 0.000 0.222 306 R C 0.433 176.827 176.300 0.156 0.000 1.088 306 R CA 0.518 56.738 56.100 0.201 0.000 0.984 306 R CB -0.462 29.924 30.300 0.144 0.000 0.884 306 R HN 0.658 nan 8.270 nan 0.000 0.447 307 N N 1.963 120.746 118.700 0.139 0.000 2.499 307 N HA 0.193 4.932 4.740 -0.002 0.000 0.281 307 N C -2.514 172.868 175.510 -0.213 0.000 1.098 307 N CA -1.466 51.562 53.050 -0.036 0.000 0.979 307 N CB 1.064 39.520 38.487 -0.051 0.000 1.121 307 N HN -0.113 nan 8.380 nan 0.000 0.466 308 P HA -0.024 nan 4.420 nan 0.000 0.266 308 P C -0.494 176.313 177.300 -0.821 0.000 1.195 308 P CA 0.517 62.755 63.100 -1.436 0.000 0.768 308 P CB 0.291 31.360 31.700 -1.051 0.000 0.838 309 H N 3.288 121.790 119.070 -0.945 0.000 2.820 309 H HA 0.218 4.773 4.556 -0.001 0.000 0.278 309 H C -0.202 174.878 175.328 -0.414 0.000 1.142 309 H CA -0.425 55.462 56.048 -0.269 0.000 1.346 309 H CB 0.226 30.172 29.762 0.306 0.000 1.438 309 H HN 0.235 nan 8.280 nan 0.000 0.473 310 L N 5.778 126.725 121.223 -0.461 0.000 2.371 310 L HA 0.254 4.593 4.340 -0.002 0.000 0.262 310 L C -0.106 176.634 176.870 -0.216 0.000 1.054 310 L CA -0.494 54.193 54.840 -0.256 0.000 0.924 310 L CB 0.232 42.182 42.059 -0.182 0.000 1.295 310 L HN 0.555 nan 8.230 nan 0.000 0.441 311 H N 2.528 121.696 119.070 0.164 0.000 2.459 311 H HA 0.296 4.850 4.556 -0.003 0.000 0.332 311 H C -0.476 174.929 175.328 0.128 0.000 1.094 311 H CA -0.865 55.277 56.048 0.158 0.000 1.224 311 H CB 1.876 31.734 29.762 0.160 0.000 1.449 311 H HN 0.398 nan 8.280 nan 0.000 0.484 312 E N 3.187 123.537 120.200 0.249 0.000 1.996 312 E HA 0.168 4.517 4.350 -0.002 0.000 0.280 312 E C -0.512 176.191 176.600 0.171 0.000 1.092 312 E CA -0.659 55.852 56.400 0.184 0.000 0.862 312 E CB -0.311 29.508 29.700 0.199 0.000 1.066 312 E HN 0.681 nan 8.360 nan 0.000 0.396 313 N N 1.454 120.234 118.700 0.132 0.000 3.126 313 N HA 0.405 5.143 4.740 -0.002 0.000 0.233 313 N C -0.872 174.623 175.510 -0.024 0.000 1.069 313 N CA -0.683 52.479 53.050 0.187 0.000 1.071 313 N CB 1.423 40.173 38.487 0.438 0.000 1.683 313 N HN 0.219 nan 8.380 nan 0.000 0.586 314 K N 0.183 120.645 120.400 0.103 0.000 2.160 314 K HA 0.858 5.177 4.320 -0.002 0.000 0.251 314 K C -0.881 175.789 176.600 0.117 0.000 0.760 314 K CA -0.278 55.986 56.287 -0.037 0.000 0.613 314 K CB 1.090 33.586 32.500 -0.006 0.000 1.455 314 K HN 1.045 nan 8.250 nan 0.000 0.378 315 G N 1.643 110.483 108.800 0.068 0.000 2.785 315 G HA2 -0.221 3.737 3.960 -0.002 0.000 0.685 315 G HA3 -0.221 3.737 3.960 -0.002 0.000 0.685 315 G C -0.004 174.953 174.900 0.096 0.000 1.480 315 G CA 0.244 45.395 45.100 0.086 0.000 0.915 315 G HN 0.733 nan 8.290 nan 0.000 0.576 316 D N 0.912 121.354 120.400 0.070 0.000 2.612 316 D HA -0.268 4.371 4.640 -0.002 0.000 0.279 316 D C 1.926 178.274 176.300 0.080 0.000 1.324 316 D CA 1.949 55.985 54.000 0.060 0.000 1.135 316 D CB -0.685 40.144 40.800 0.047 0.000 1.774 316 D HN 0.703 nan 8.370 nan 0.000 0.598 317 E N -0.105 120.148 120.200 0.087 0.000 2.271 317 E HA -0.320 4.029 4.350 -0.002 0.000 0.209 317 E C 2.095 178.786 176.600 0.152 0.000 1.046 317 E CA 1.697 58.160 56.400 0.105 0.000 0.840 317 E CB -0.800 28.959 29.700 0.098 0.000 0.738 317 E HN 0.709 nan 8.360 nan 0.000 0.470 318 H N -0.046 119.059 119.070 0.058 0.000 2.393 318 H HA -0.036 4.519 4.556 -0.003 0.000 0.300 318 H C 2.384 177.602 175.328 -0.183 0.000 1.043 318 H CA 1.524 57.579 56.048 0.011 0.000 1.205 318 H CB -0.117 29.672 29.762 0.044 0.000 1.411 318 H HN 0.008 nan 8.280 nan 0.000 0.560 319 I N 0.545 121.154 120.570 0.065 0.000 2.315 319 I HA -0.291 3.877 4.170 -0.002 0.000 0.251 319 I C 2.789 178.872 176.117 -0.057 0.000 1.125 319 I CA 1.255 62.536 61.300 -0.031 0.000 1.392 319 I CB -0.233 37.765 38.000 -0.004 0.000 1.065 319 I HN 0.337 nan 8.210 nan 0.000 0.424 320 R N 0.757 121.241 120.500 -0.026 0.000 2.057 320 R HA -0.149 4.190 4.340 -0.002 0.000 0.229 320 R C 1.649 177.923 176.300 -0.044 0.000 1.136 320 R CA 1.820 57.905 56.100 -0.025 0.000 0.952 320 R CB -0.215 30.088 30.300 0.005 0.000 0.848 320 R HN 0.276 nan 8.270 nan 0.000 0.430 321 D N 0.475 120.853 120.400 -0.036 0.000 2.277 321 D HA -0.113 4.525 4.640 -0.002 0.000 0.208 321 D C 1.987 178.231 176.300 -0.095 0.000 0.962 321 D CA 0.544 54.552 54.000 0.014 0.000 0.865 321 D CB 0.004 40.899 40.800 0.159 0.000 0.939 321 D HN 0.287 nan 8.370 nan 0.000 0.510 322 M N 0.565 119.927 119.600 -0.397 0.000 2.089 322 M HA -0.190 4.289 4.480 -0.002 0.000 0.257 322 M C 2.149 178.360 176.300 -0.148 0.000 1.071 322 M CA 1.196 56.238 55.300 -0.429 0.000 1.096 322 M CB -0.349 32.032 32.600 -0.365 0.000 1.330 322 M HN 0.113 nan 8.290 nan 0.000 0.403 323 L N 0.355 121.516 121.223 -0.103 0.000 2.023 323 L HA -0.161 4.178 4.340 -0.002 0.000 0.205 323 L C 2.299 179.151 176.870 -0.030 0.000 1.073 323 L CA 1.351 56.154 54.840 -0.063 0.000 0.745 323 L CB -1.029 40.994 42.059 -0.061 0.000 0.900 323 L HN 0.321 nan 8.230 nan 0.000 0.435 324 L N 0.762 121.976 121.223 -0.016 0.000 1.989 324 L HA -0.194 4.145 4.340 -0.002 0.000 0.211 324 L C 2.600 179.490 176.870 0.033 0.000 1.071 324 L CA 2.385 57.228 54.840 0.005 0.000 0.749 324 L CB -1.354 40.714 42.059 0.014 0.000 0.890 324 L HN 0.308 nan 8.230 nan 0.000 0.431 325 A N -0.262 122.594 122.820 0.061 0.000 1.892 325 A HA -0.316 4.003 4.320 -0.002 0.000 0.218 325 A C 2.606 180.233 177.584 0.071 0.000 1.188 325 A CA 2.057 54.149 52.037 0.091 0.000 0.631 325 A CB -1.578 17.519 19.000 0.162 0.000 0.822 325 A HN 0.731 nan 8.150 nan 0.000 0.447 326 C N -1.143 118.185 119.300 0.047 0.000 2.436 326 C HA -0.021 4.437 4.460 -0.002 0.000 0.277 326 C C 2.536 177.545 174.990 0.032 0.000 1.241 326 C CA 1.305 60.342 59.018 0.031 0.000 1.721 326 C CB -1.511 26.230 27.740 0.002 0.000 2.043 326 C HN 0.524 nan 8.230 nan 0.000 0.472 327 L N 1.497 122.731 121.223 0.019 0.000 2.275 327 L HA 0.034 4.373 4.340 -0.002 0.000 0.215 327 L C 2.722 179.628 176.870 0.060 0.000 1.119 327 L CA 1.712 56.565 54.840 0.021 0.000 0.790 327 L CB -0.781 41.271 42.059 -0.011 0.000 0.919 327 L HN 0.463 nan 8.230 nan 0.000 0.443 328 A N -0.631 122.237 122.820 0.079 0.000 1.858 328 A HA -0.246 4.072 4.320 -0.002 0.000 0.216 328 A C 2.494 180.215 177.584 0.229 0.000 1.190 328 A CA 2.258 54.394 52.037 0.164 0.000 0.617 328 A CB -1.190 17.903 19.000 0.154 0.000 0.827 328 A HN 0.482 nan 8.150 nan 0.000 0.443 329 T N -1.737 112.905 114.554 0.147 0.000 2.803 329 T HA -0.123 4.226 4.350 -0.002 0.000 0.269 329 T C 1.656 176.421 174.700 0.109 0.000 1.052 329 T CA 1.917 64.092 62.100 0.125 0.000 1.136 329 T CB -0.790 68.119 68.868 0.068 0.000 0.864 329 T HN 0.140 nan 8.240 nan 0.000 0.467 330 V N 0.035 120.002 119.914 0.087 0.000 2.323 330 V HA -0.020 4.099 4.120 -0.002 0.000 0.244 330 V C 2.296 178.427 176.094 0.061 0.000 1.041 330 V CA 1.517 63.851 62.300 0.057 0.000 1.025 330 V CB -1.317 30.528 31.823 0.036 0.000 0.656 330 V HN 0.517 nan 8.190 nan 0.000 0.451 331 Y N 0.756 121.015 120.300 -0.067 0.000 2.298 331 Y HA -0.254 4.295 4.550 -0.002 0.000 0.287 331 Y C 2.406 178.163 175.900 -0.239 0.000 1.164 331 Y CA 1.948 59.941 58.100 -0.179 0.000 1.229 331 Y CB -0.240 38.056 38.460 -0.274 0.000 0.977 331 Y HN 0.361 nan 8.280 nan 0.000 0.538 332 H N -1.411 117.646 119.070 -0.022 0.000 2.586 332 H HA 0.229 4.783 4.556 -0.002 0.000 0.273 332 H C 0.809 176.097 175.328 -0.067 0.000 0.997 332 H CA 0.473 56.470 56.048 -0.086 0.000 1.177 332 H CB 0.146 29.911 29.762 0.005 0.000 1.471 332 H HN 0.097 nan 8.280 nan 0.000 0.538 333 S N 0.863 116.590 115.700 0.044 0.000 2.572 333 S HA 0.010 4.478 4.470 -0.002 0.000 0.279 333 S C 1.132 175.763 174.600 0.051 0.000 1.341 333 S CA -0.350 57.880 58.200 0.049 0.000 1.043 333 S CB 0.750 63.979 63.200 0.048 0.000 0.887 333 S HN 0.311 nan 8.310 nan 0.000 0.516 334 K N 3.556 124.014 120.400 0.097 0.000 2.589 334 K HA 0.153 4.472 4.320 -0.002 0.000 0.192 334 K C 0.797 177.549 176.600 0.253 0.000 1.029 334 K CA 0.519 56.918 56.287 0.187 0.000 1.031 334 K CB -0.082 32.545 32.500 0.211 0.000 0.821 334 K HN 0.529 nan 8.250 nan 0.000 0.502 335 L N -0.324 120.994 121.223 0.159 0.000 2.701 335 L HA 0.245 4.583 4.340 -0.002 0.000 0.238 335 L C 0.552 177.454 176.870 0.053 0.000 1.106 335 L CA -0.452 54.462 54.840 0.123 0.000 0.898 335 L CB 0.329 42.489 42.059 0.168 0.000 1.188 335 L HN -0.002 nan 8.230 nan 0.000 0.508 336 A N 1.270 124.101 122.820 0.018 0.000 2.524 336 A HA 0.329 4.647 4.320 -0.002 0.000 0.250 336 A C 0.662 178.230 177.584 -0.027 0.000 1.078 336 A CA 0.144 52.169 52.037 -0.020 0.000 0.761 336 A CB -0.246 18.712 19.000 -0.070 0.000 1.012 336 A HN 0.328 nan 8.150 nan 0.000 0.500 337 T N 0.184 114.727 114.554 -0.018 0.000 2.922 337 T HA 0.368 4.717 4.350 -0.002 0.000 0.285 337 T C 0.898 175.583 174.700 -0.026 0.000 1.005 337 T CA 0.034 62.122 62.100 -0.020 0.000 1.061 337 T CB 1.293 70.154 68.868 -0.011 0.000 1.007 337 T HN 0.645 nan 8.240 nan 0.000 0.502 338 E N 1.266 121.451 120.200 -0.025 0.000 2.108 338 E HA -0.273 4.076 4.350 -0.002 0.000 0.203 338 E C 2.078 178.677 176.600 -0.002 0.000 1.022 338 E CA 2.288 58.676 56.400 -0.019 0.000 0.823 338 E CB -0.213 29.479 29.700 -0.014 0.000 0.744 338 E HN 0.834 nan 8.360 nan 0.000 0.456 339 E N 0.076 120.273 120.200 -0.005 0.000 2.160 339 E HA -0.160 4.189 4.350 -0.002 0.000 0.195 339 E C 2.268 178.871 176.600 0.005 0.000 0.991 339 E CA 1.423 57.822 56.400 -0.001 0.000 0.810 339 E CB -0.596 29.099 29.700 -0.009 0.000 0.742 339 E HN 0.309 nan 8.360 nan 0.000 0.466 340 V N 1.624 121.539 119.914 0.002 0.000 2.307 340 V HA -0.214 3.905 4.120 -0.002 0.000 0.245 340 V C 2.650 178.768 176.094 0.040 0.000 1.045 340 V CA 1.978 64.283 62.300 0.008 0.000 1.024 340 V CB -0.672 31.149 31.823 -0.004 0.000 0.651 340 V HN 0.155 nan 8.190 nan 0.000 0.449 341 R N -0.354 120.174 120.500 0.047 0.000 2.096 341 R HA -0.230 4.109 4.340 -0.002 0.000 0.240 341 R C 2.532 178.961 176.300 0.215 0.000 1.139 341 R CA 1.964 58.165 56.100 0.169 0.000 0.952 341 R CB -0.436 29.884 30.300 0.033 0.000 0.854 341 R HN 0.508 nan 8.270 nan 0.000 0.436 342 Q N 0.302 120.166 119.800 0.106 0.000 2.016 342 Q HA -0.159 4.180 4.340 -0.002 0.000 0.200 342 Q C 2.153 178.163 176.000 0.016 0.000 0.978 342 Q CA 1.965 57.801 55.803 0.055 0.000 0.833 342 Q CB -0.263 28.494 28.738 0.032 0.000 0.895 342 Q HN 0.233 nan 8.270 nan 0.000 0.427 343 S N -0.460 115.247 115.700 0.011 0.000 2.389 343 S HA -0.161 4.307 4.470 -0.002 0.000 0.231 343 S C 2.019 176.610 174.600 -0.014 0.000 1.052 343 S CA 1.775 59.971 58.200 -0.006 0.000 1.053 343 S CB -0.308 62.887 63.200 -0.007 0.000 0.886 343 S HN 0.302 nan 8.310 nan 0.000 0.456 344 V N 2.076 121.990 119.914 0.001 0.000 2.379 344 V HA -0.049 4.070 4.120 -0.002 0.000 0.245 344 V C 2.443 178.495 176.094 -0.069 0.000 1.044 344 V CA 1.462 63.753 62.300 -0.015 0.000 1.036 344 V CB -0.585 31.255 31.823 0.030 0.000 0.664 344 V HN 0.487 nan 8.190 nan 0.000 0.453 345 L N 0.476 121.639 121.223 -0.100 0.000 1.997 345 L HA -0.259 4.079 4.340 -0.002 0.000 0.216 345 L C 2.473 179.269 176.870 -0.123 0.000 1.074 345 L CA 2.314 57.036 54.840 -0.198 0.000 0.763 345 L CB -1.186 40.763 42.059 -0.183 0.000 0.890 345 L HN 0.467 nan 8.230 nan 0.000 0.434 346 E N -0.646 119.509 120.200 -0.075 0.000 2.070 346 E HA -0.247 4.101 4.350 -0.002 0.000 0.197 346 E C 1.904 178.471 176.600 -0.056 0.000 1.004 346 E CA 1.528 57.894 56.400 -0.057 0.000 0.805 346 E CB -0.043 29.633 29.700 -0.040 0.000 0.744 346 E HN 0.523 nan 8.360 nan 0.000 0.451 347 E N 0.312 120.479 120.200 -0.055 0.000 2.204 347 E HA -0.168 4.181 4.350 -0.002 0.000 0.195 347 E C 2.145 178.712 176.600 -0.054 0.000 0.990 347 E CA 0.613 56.983 56.400 -0.050 0.000 0.821 347 E CB 0.008 29.679 29.700 -0.048 0.000 0.750 347 E HN 0.309 nan 8.360 nan 0.000 0.477 348 L N 0.773 121.955 121.223 -0.069 0.000 2.013 348 L HA -0.165 4.174 4.340 -0.002 0.000 0.204 348 L C 2.725 179.558 176.870 -0.061 0.000 1.081 348 L CA 1.596 56.394 54.840 -0.070 0.000 0.751 348 L CB -1.152 40.846 42.059 -0.102 0.000 0.901 348 L HN 0.207 nan 8.230 nan 0.000 0.440 349 Q N 0.171 119.928 119.800 -0.071 0.000 2.436 349 Q HA -0.026 4.312 4.340 -0.002 0.000 0.209 349 Q C 1.048 177.022 176.000 -0.043 0.000 0.965 349 Q CA 1.102 56.871 55.803 -0.057 0.000 0.910 349 Q CB -0.121 28.578 28.738 -0.065 0.000 0.980 349 Q HN 0.376 nan 8.270 nan 0.000 0.491 350 A N 0.465 123.259 122.820 -0.043 0.000 3.012 350 A HA 0.669 4.988 4.320 -0.002 0.000 0.295 350 A C 0.711 178.276 177.584 -0.031 0.000 1.338 350 A CA 0.120 52.137 52.037 -0.034 0.000 0.981 350 A CB 0.096 19.076 19.000 -0.033 0.000 1.091 350 A HN 0.430 nan 8.150 nan 0.000 0.602 351 A N -0.908 121.894 122.820 -0.031 0.000 2.405 351 A HA 0.515 4.834 4.320 -0.002 0.000 0.224 351 A C 0.784 178.355 177.584 -0.022 0.000 1.245 351 A CA 0.595 52.617 52.037 -0.026 0.000 1.203 351 A CB -0.617 18.365 19.000 -0.030 0.000 1.108 351 A HN 2.113 nan 8.150 nan 0.000 0.451 352 G N -0.749 108.037 108.800 -0.023 0.000 3.081 352 G HA2 0.434 4.393 3.960 -0.002 0.000 0.603 352 G HA3 0.434 4.393 3.960 -0.002 0.000 0.603 352 G C 0.185 175.071 174.900 -0.022 0.000 1.106 352 G CA 0.203 45.292 45.100 -0.018 0.000 1.001 352 G HN 1.973 nan 8.290 nan 0.000 0.445 353 A N 3.787 126.591 122.820 -0.027 0.000 2.515 353 A HA 0.622 4.941 4.320 -0.002 0.000 0.253 353 A C 1.447 179.014 177.584 -0.029 0.000 0.863 353 A CA 0.663 52.681 52.037 -0.032 0.000 1.124 353 A CB -0.220 18.748 19.000 -0.052 0.000 1.214 353 A HN 1.959 nan 8.150 nan 0.000 0.470 354 L N -1.608 119.602 121.223 -0.021 0.000 3.991 354 L HA -0.338 4.001 4.340 -0.002 0.000 0.437 354 L C 1.197 178.055 176.870 -0.020 0.000 1.138 354 L CA 0.432 55.262 54.840 -0.017 0.000 0.964 354 L CB -2.843 39.210 42.059 -0.011 0.000 1.867 354 L HN 1.637 nan 8.230 nan 0.000 1.028 355 A N -1.300 121.503 122.820 -0.028 0.000 2.928 355 A HA -0.164 4.155 4.320 -0.002 0.000 0.950 355 A C -0.770 176.801 177.584 -0.022 0.000 2.035 355 A CA 0.947 52.966 52.037 -0.029 0.000 2.459 355 A CB -1.079 17.906 19.000 -0.025 0.000 1.431 355 A HN 0.355 nan 8.150 nan 0.000 0.658 356 P HA 0.261 nan 4.420 nan 0.000 0.217 356 P C 1.107 178.389 177.300 -0.030 0.000 1.153 356 P CA 1.966 65.053 63.100 -0.023 0.000 0.843 356 P CB 0.098 31.789 31.700 -0.015 0.000 0.794 357 G N -2.214 106.568 108.800 -0.030 0.000 2.192 357 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.193 357 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.193 357 G C -0.098 174.789 174.900 -0.022 0.000 0.999 357 G CA -0.414 44.675 45.100 -0.019 0.000 0.659 357 G HN 0.288 nan 8.290 nan 0.000 0.503 358 E N 0.150 120.324 120.200 -0.043 0.000 2.340 358 E HA 0.560 4.909 4.350 -0.002 0.000 0.273 358 E C -0.718 175.827 176.600 -0.092 0.000 0.891 358 E CA -0.497 55.874 56.400 -0.048 0.000 0.757 358 E CB 2.003 31.675 29.700 -0.047 0.000 1.231 358 E HN 0.494 nan 8.360 nan 0.000 0.439 359 E N 1.689 121.851 120.200 -0.064 0.000 2.317 359 E HA 0.415 4.763 4.350 -0.002 0.000 0.270 359 E C -2.337 174.245 176.600 -0.030 0.000 0.885 359 E CA -1.916 54.420 56.400 -0.106 0.000 0.760 359 E CB 2.041 31.765 29.700 0.040 0.000 1.227 359 E HN 0.196 nan 8.360 nan 0.000 0.434 360 P HA 0.136 nan 4.420 nan 0.000 0.272 360 P C -2.542 174.862 177.300 0.173 0.000 1.223 360 P CA -1.305 61.830 63.100 0.059 0.000 0.784 360 P CB -0.300 31.439 31.700 0.064 0.000 0.923 361 P HA 0.120 nan 4.420 nan 0.000 0.267 361 P C -2.175 175.134 177.300 0.015 0.000 1.205 361 P CA -1.009 62.123 63.100 0.054 0.000 0.765 361 P CB -0.837 30.870 31.700 0.013 0.000 0.828 362 P HA 0.055 nan 4.420 nan 0.000 0.271 362 P C -2.224 174.921 177.300 -0.259 0.000 1.233 362 P CA -0.775 61.949 63.100 -0.626 0.000 0.795 362 P CB -1.188 30.137 31.700 -0.625 0.000 0.936 363 P HA 0.065 nan 4.420 nan 0.000 0.275 363 P C -0.656 176.560 177.300 -0.141 0.000 1.228 363 P CA -0.057 62.977 63.100 -0.110 0.000 0.786 363 P CB 0.436 32.098 31.700 -0.063 0.000 0.927 364 V N 1.309 121.141 119.914 -0.137 0.000 2.313 364 V HA 0.494 4.612 4.120 -0.002 0.000 0.278 364 V C -0.169 175.780 176.094 -0.241 0.000 1.017 364 V CA -0.628 61.558 62.300 -0.189 0.000 0.823 364 V CB 0.571 32.277 31.823 -0.195 0.000 1.010 364 V HN 0.283 nan 8.190 nan 0.000 0.443 365 L N 5.087 126.173 121.223 -0.230 0.000 2.329 365 L HA 0.623 4.962 4.340 -0.002 0.000 0.279 365 L C -0.502 176.231 176.870 -0.229 0.000 1.014 365 L CA -0.737 53.990 54.840 -0.189 0.000 0.814 365 L CB 1.685 43.685 42.059 -0.099 0.000 1.257 365 L HN 0.532 nan 8.230 nan 0.000 0.424 366 Y N 2.702 122.991 120.300 -0.019 0.000 2.314 366 Y HA 0.261 4.810 4.550 -0.002 0.000 0.334 366 Y C -1.836 174.046 175.900 -0.030 0.000 1.266 366 Y CA -1.756 56.331 58.100 -0.022 0.000 1.391 366 Y CB 0.057 38.592 38.460 0.125 0.000 1.306 366 Y HN 0.365 nan 8.280 nan 0.000 0.558 367 P HA 0.237 nan 4.420 nan 0.000 0.278 367 P C -2.714 174.739 177.300 0.255 0.000 1.258 367 P CA -1.984 61.148 63.100 0.052 0.000 0.811 367 P CB 0.622 32.244 31.700 -0.131 0.000 1.063 368 P HA 0.106 nan 4.420 nan 0.000 0.268 368 P C 0.921 178.341 177.300 0.201 0.000 1.208 368 P CA 0.322 63.518 63.100 0.160 0.000 0.777 368 P CB 0.277 32.036 31.700 0.098 0.000 0.875 369 L N 1.243 122.506 121.223 0.066 0.000 2.554 369 L HA -0.096 4.242 4.340 -0.002 0.000 0.226 369 L C 2.147 179.007 176.870 -0.017 0.000 1.137 369 L CA 0.791 55.581 54.840 -0.084 0.000 0.863 369 L CB -0.532 41.407 42.059 -0.201 0.000 0.985 369 L HN 0.457 nan 8.230 nan 0.000 0.451 370 S N -1.019 114.705 115.700 0.041 0.000 2.374 370 S HA -0.302 4.166 4.470 -0.002 0.000 0.227 370 S C 2.182 176.822 174.600 0.066 0.000 1.037 370 S CA 1.510 59.736 58.200 0.044 0.000 1.024 370 S CB -0.718 62.514 63.200 0.053 0.000 0.861 370 S HN 0.485 nan 8.310 nan 0.000 0.456 371 S N 2.053 117.826 115.700 0.120 0.000 2.407 371 S HA -0.254 4.215 4.470 -0.002 0.000 0.244 371 S C 0.865 175.560 174.600 0.158 0.000 1.077 371 S CA 1.448 59.753 58.200 0.175 0.000 1.159 371 S CB -1.251 62.136 63.200 0.313 0.000 1.045 371 S HN 0.689 nan 8.310 nan 0.000 0.438 372 L N 2.788 124.096 121.223 0.141 0.000 2.562 372 L HA 0.151 4.490 4.340 -0.002 0.000 0.271 372 L C -0.253 176.624 176.870 0.011 0.000 1.167 372 L CA -0.054 54.826 54.840 0.066 0.000 0.917 372 L CB 0.180 42.169 42.059 -0.117 0.000 1.187 372 L HN 0.254 nan 8.230 nan 0.000 0.482 373 D N 4.988 125.402 120.400 0.023 0.000 2.376 373 D HA -0.088 4.551 4.640 -0.002 0.000 0.278 373 D C 1.052 177.336 176.300 -0.027 0.000 1.384 373 D CA 0.079 54.079 54.000 0.000 0.000 1.033 373 D CB 0.630 41.434 40.800 0.007 0.000 1.102 373 D HN 0.547 nan 8.370 nan 0.000 0.530 374 L N 3.362 124.561 121.223 -0.040 0.000 2.201 374 L HA -0.124 4.215 4.340 -0.002 0.000 0.212 374 L C 2.001 178.842 176.870 -0.049 0.000 1.105 374 L CA 1.257 56.061 54.840 -0.060 0.000 0.775 374 L CB -0.524 41.496 42.059 -0.064 0.000 0.913 374 L HN 0.523 nan 8.230 nan 0.000 0.440 375 Q N -0.486 119.294 119.800 -0.034 0.000 2.046 375 Q HA -0.068 4.271 4.340 -0.002 0.000 0.200 375 Q C 2.326 178.313 176.000 -0.021 0.000 0.975 375 Q CA 1.695 57.480 55.803 -0.028 0.000 0.836 375 Q CB -0.317 28.408 28.738 -0.022 0.000 0.896 375 Q HN 0.467 nan 8.270 nan 0.000 0.428 376 A N 0.196 123.007 122.820 -0.016 0.000 1.948 376 A HA -0.167 4.152 4.320 -0.002 0.000 0.220 376 A C 2.410 179.988 177.584 -0.010 0.000 1.177 376 A CA 1.800 53.832 52.037 -0.008 0.000 0.636 376 A CB -0.699 18.298 19.000 -0.005 0.000 0.815 376 A HN 0.226 nan 8.150 nan 0.000 0.449 377 V N -0.169 119.728 119.914 -0.028 0.000 2.270 377 V HA -0.232 3.886 4.120 -0.002 0.000 0.245 377 V C 2.637 178.723 176.094 -0.013 0.000 1.043 377 V CA 2.146 64.422 62.300 -0.041 0.000 1.014 377 V CB -0.789 30.978 31.823 -0.094 0.000 0.645 377 V HN 0.654 nan 8.190 nan 0.000 0.447 378 R N 0.557 121.044 120.500 -0.021 0.000 2.091 378 R HA -0.273 4.066 4.340 -0.002 0.000 0.238 378 R C 2.390 178.702 176.300 0.021 0.000 1.136 378 R CA 2.278 58.375 56.100 -0.005 0.000 0.959 378 R CB -0.263 30.011 30.300 -0.042 0.000 0.856 378 R HN 0.443 nan 8.270 nan 0.000 0.437 379 K N 0.574 120.980 120.400 0.010 0.000 2.063 379 K HA -0.089 4.230 4.320 -0.002 0.000 0.208 379 K C 1.675 178.304 176.600 0.049 0.000 1.048 379 K CA 1.966 58.265 56.287 0.019 0.000 0.928 379 K CB -0.473 32.032 32.500 0.008 0.000 0.713 379 K HN 0.243 nan 8.250 nan 0.000 0.442 380 A N -0.327 122.529 122.820 0.059 0.000 2.172 380 A HA 0.033 4.352 4.320 -0.002 0.000 0.216 380 A C 1.461 179.163 177.584 0.196 0.000 1.154 380 A CA 1.033 53.128 52.037 0.097 0.000 0.701 380 A CB -0.145 18.891 19.000 0.060 0.000 0.789 380 A HN 0.305 nan 8.150 nan 0.000 0.465 381 L N -1.344 120.009 121.223 0.217 0.000 2.858 381 L HA 0.230 4.568 4.340 -0.002 0.000 0.251 381 L C 1.879 178.946 176.870 0.329 0.000 1.149 381 L CA 0.242 55.328 54.840 0.409 0.000 0.955 381 L CB -0.555 41.734 42.059 0.382 0.000 1.289 381 L HN 0.248 nan 8.230 nan 0.000 0.542 382 R N 0.579 121.163 120.500 0.140 0.000 2.261 382 R HA -0.240 4.098 4.340 -0.002 0.000 0.241 382 R C 1.638 177.902 176.300 -0.059 0.000 1.113 382 R CA 1.963 58.083 56.100 0.033 0.000 0.908 382 R CB -1.408 28.883 30.300 -0.014 0.000 0.938 382 R HN 0.419 nan 8.270 nan 0.000 0.427 383 G N 0.188 108.803 108.800 -0.308 0.000 2.990 383 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.206 383 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.206 383 G C 0.657 175.239 174.900 -0.531 0.000 1.169 383 G CA 0.246 45.085 45.100 -0.435 0.000 0.819 383 G HN 0.544 nan 8.290 nan 0.000 0.517 384 H N -2.091 117.014 119.070 0.059 0.000 3.360 384 H HA 0.147 4.701 4.556 -0.003 0.000 0.262 384 H C 1.199 176.485 175.328 -0.069 0.000 1.149 384 H CA -0.700 55.304 56.048 -0.072 0.000 1.181 384 H CB 0.057 29.721 29.762 -0.164 0.000 1.564 384 H HN 0.310 nan 8.280 nan 0.000 0.565 385 F N 3.257 123.282 119.950 0.126 0.000 2.408 385 F HA -0.180 4.346 4.527 -0.002 0.000 0.300 385 F C 2.101 177.980 175.800 0.132 0.000 1.090 385 F CA 0.808 58.950 58.000 0.236 0.000 1.427 385 F CB 0.187 39.314 39.000 0.211 0.000 1.070 385 F HN 0.021 nan 8.300 nan 0.000 0.549 386 S N 0.579 116.392 115.700 0.188 0.000 2.365 386 S HA -0.320 4.149 4.470 -0.002 0.000 0.225 386 S C 1.915 176.534 174.600 0.033 0.000 1.039 386 S CA 1.774 60.034 58.200 0.101 0.000 1.033 386 S CB -0.615 62.610 63.200 0.043 0.000 0.887 386 S HN 0.614 nan 8.310 nan 0.000 0.447 387 R N 0.266 120.713 120.500 -0.087 0.000 2.240 387 R HA 0.177 4.515 4.340 -0.002 0.000 0.203 387 R C 1.405 177.627 176.300 -0.130 0.000 1.011 387 R CA 0.753 56.766 56.100 -0.145 0.000 1.007 387 R CB -0.439 29.732 30.300 -0.216 0.000 0.911 387 R HN 0.308 nan 8.270 nan 0.000 0.468 388 F N 1.123 121.084 119.950 0.017 0.000 2.270 388 F HA 0.267 4.792 4.527 -0.003 0.000 0.295 388 F C 1.069 176.824 175.800 -0.076 0.000 1.087 388 F CA 0.049 58.014 58.000 -0.059 0.000 1.365 388 F CB -0.373 38.522 39.000 -0.174 0.000 1.056 388 F HN -0.194 nan 8.300 nan 0.000 0.506 389 R N 0.878 121.462 120.500 0.140 0.000 2.449 389 R HA 0.244 4.582 4.340 -0.002 0.000 0.296 389 R C -0.798 175.570 176.300 0.113 0.000 1.047 389 R CA -0.149 56.051 56.100 0.167 0.000 1.018 389 R CB 0.902 31.370 30.300 0.281 0.000 0.962 389 R HN -0.130 nan 8.270 nan 0.000 0.428 390 V N 7.550 127.523 119.914 0.098 0.000 2.328 390 V HA 0.241 4.359 4.120 -0.002 0.000 0.278 390 V C -1.618 174.522 176.094 0.076 0.000 1.021 390 V CA -2.072 60.268 62.300 0.067 0.000 0.838 390 V CB 1.516 33.366 31.823 0.045 0.000 0.999 390 V HN 0.766 nan 8.190 nan 0.000 0.447 391 P HA 0.000 nan 4.420 nan 0.000 0.216 391 P CA 0.000 63.137 63.100 0.061 0.000 0.800 391 P CB 0.000 31.721 31.700 0.035 0.000 0.726