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 2bqr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF I 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 0.000 176.362 176.300 0.103 0.000 1.140 1 M CA 0.000 55.333 55.300 0.056 0.000 0.988 1 M CB 0.000 32.630 32.600 0.050 0.000 1.302 2 I N 4.888 125.534 120.570 0.126 0.000 2.447 2 I HA 0.586 4.757 4.170 0.002 0.000 0.287 2 I C -0.927 175.299 176.117 0.182 0.000 1.023 2 I CA -0.989 60.429 61.300 0.198 0.000 1.083 2 I CB 2.135 40.265 38.000 0.216 0.000 1.245 2 I HN 0.386 nan 8.210 nan 0.000 0.434 3 V N 6.868 126.902 119.914 0.202 0.000 2.513 3 V HA 0.473 4.594 4.120 0.002 0.000 0.299 3 V C -0.384 175.834 176.094 0.208 0.000 1.035 3 V CA -0.696 61.730 62.300 0.209 0.000 0.889 3 V CB 2.337 34.301 31.823 0.236 0.000 0.988 3 V HN 0.515 nan 8.190 nan 0.000 0.440 4 L N 5.005 126.351 121.223 0.205 0.000 2.342 4 L HA 0.618 4.959 4.340 0.002 0.000 0.276 4 L C -1.327 175.653 176.870 0.184 0.000 0.997 4 L CA -0.445 54.487 54.840 0.154 0.000 0.838 4 L CB 1.166 43.274 42.059 0.082 0.000 1.224 4 L HN 0.634 nan 8.230 nan 0.000 0.416 5 F N 5.937 125.874 119.950 -0.021 0.000 2.408 5 F HA 0.631 5.159 4.527 0.003 0.000 0.344 5 F C -0.880 174.807 175.800 -0.188 0.000 1.112 5 F CA -0.538 57.352 58.000 -0.183 0.000 1.096 5 F CB 1.447 40.313 39.000 -0.224 0.000 1.129 5 F HN 0.111 nan 8.300 nan 0.000 0.486 6 V N 5.746 125.143 119.914 -0.861 0.000 2.448 6 V HA 0.343 4.464 4.120 0.002 0.000 0.295 6 V C -0.973 174.446 176.094 -1.124 0.000 1.025 6 V CA -0.736 61.141 62.300 -0.705 0.000 0.859 6 V CB 1.537 33.167 31.823 -0.321 0.000 0.988 6 V HN 0.685 nan 8.190 nan 0.000 0.431 7 D N 4.032 123.957 120.400 -0.791 0.000 2.620 7 D HA 0.370 5.011 4.640 0.002 0.000 0.252 7 D C -0.938 175.224 176.300 -0.230 0.000 1.207 7 D CA -0.421 53.167 54.000 -0.685 0.000 0.884 7 D CB 1.314 41.819 40.800 -0.492 0.000 1.262 7 D HN 0.165 nan 8.370 nan 0.000 0.552 8 F N 1.883 121.643 119.950 -0.316 0.000 2.495 8 F HA 0.191 4.720 4.527 0.002 0.000 0.365 8 F C 1.297 177.041 175.800 -0.094 0.000 1.090 8 F CA -0.777 57.096 58.000 -0.211 0.000 1.235 8 F CB 0.120 38.946 39.000 -0.290 0.000 1.119 8 F HN 0.120 nan 8.300 nan 0.000 0.562 9 D N 2.853 123.319 120.400 0.111 0.000 2.424 9 D HA -0.040 4.601 4.640 0.002 0.000 0.244 9 D C 0.565 176.833 176.300 -0.053 0.000 1.134 9 D CA 0.065 54.129 54.000 0.107 0.000 0.881 9 D CB 0.167 41.035 40.800 0.113 0.000 1.191 9 D HN 0.670 nan 8.370 nan 0.000 0.445 10 Y N 0.134 120.566 120.300 0.219 0.000 2.915 10 Y HA -0.356 4.195 4.550 0.002 0.000 0.223 10 Y C 0.855 176.827 175.900 0.120 0.000 1.055 10 Y CA -0.378 57.790 58.100 0.112 0.000 0.930 10 Y CB -2.248 36.266 38.460 0.091 0.000 1.091 10 Y HN 0.291 nan 8.280 nan 0.000 0.517 11 F N 1.319 121.204 119.950 -0.108 0.000 2.037 11 F HA -0.389 4.140 4.527 0.002 0.000 0.296 11 F C 2.227 177.997 175.800 -0.049 0.000 1.132 11 F CA 2.376 60.333 58.000 -0.072 0.000 1.211 11 F CB -0.884 38.150 39.000 0.057 0.000 0.951 11 F HN 0.369 nan 8.300 nan 0.000 0.503 12 Y N 0.072 120.092 120.300 -0.467 0.000 2.151 12 Y HA -0.197 4.354 4.550 0.002 0.000 0.284 12 Y C 2.640 178.162 175.900 -0.631 0.000 1.166 12 Y CA 0.981 58.503 58.100 -0.964 0.000 1.163 12 Y CB -1.806 36.209 38.460 -0.742 0.000 0.974 12 Y HN 0.200 nan 8.280 nan 0.000 0.511 13 A N -0.537 122.246 122.820 -0.062 0.000 1.968 13 A HA -0.186 4.135 4.320 0.002 0.000 0.217 13 A C 2.275 179.914 177.584 0.091 0.000 1.169 13 A CA 1.366 53.441 52.037 0.063 0.000 0.638 13 A CB -0.695 18.418 19.000 0.188 0.000 0.812 13 A HN 0.512 nan 8.150 nan 0.000 0.446 14 Q N -0.204 119.578 119.800 -0.029 0.000 2.167 14 Q HA -0.098 4.244 4.340 0.002 0.000 0.202 14 Q C 1.792 177.695 176.000 -0.163 0.000 0.970 14 Q CA 1.576 57.275 55.803 -0.174 0.000 0.855 14 Q CB -0.107 28.220 28.738 -0.685 0.000 0.911 14 Q HN 0.420 nan 8.270 nan 0.000 0.438 15 V N 1.258 120.999 119.914 -0.289 0.000 2.515 15 V HA -0.183 3.938 4.120 0.002 0.000 0.250 15 V C 2.062 178.118 176.094 -0.064 0.000 1.058 15 V CA 1.577 63.742 62.300 -0.226 0.000 1.064 15 V CB -0.324 31.288 31.823 -0.351 0.000 0.675 15 V HN 0.334 nan 8.190 nan 0.000 0.461 16 E N 0.004 120.184 120.200 -0.034 0.000 2.152 16 E HA -0.171 4.180 4.350 0.002 0.000 0.192 16 E C 2.172 178.791 176.600 0.031 0.000 0.983 16 E CA 0.849 57.272 56.400 0.038 0.000 0.818 16 E CB -0.057 29.679 29.700 0.059 0.000 0.758 16 E HN 0.700 nan 8.360 nan 0.000 0.467 17 E N 0.457 120.679 120.200 0.035 0.000 2.072 17 E HA -0.106 4.245 4.350 0.002 0.000 0.191 17 E C 2.248 178.864 176.600 0.026 0.000 0.985 17 E CA 0.888 57.319 56.400 0.050 0.000 0.801 17 E CB 0.051 29.811 29.700 0.101 0.000 0.750 17 E HN 0.011 nan 8.360 nan 0.000 0.452 18 V N 1.267 121.184 119.914 0.004 0.000 2.332 18 V HA -0.239 3.882 4.120 0.002 0.000 0.248 18 V C 2.141 178.236 176.094 0.002 0.000 1.055 18 V CA 1.323 63.620 62.300 -0.005 0.000 1.038 18 V CB -0.284 31.522 31.823 -0.028 0.000 0.651 18 V HN 0.207 nan 8.190 nan 0.000 0.450 19 L N -0.224 121.002 121.223 0.005 0.000 2.376 19 L HA 0.060 4.401 4.340 0.002 0.000 0.219 19 L C 1.195 178.073 176.870 0.014 0.000 1.133 19 L CA 1.465 56.310 54.840 0.009 0.000 0.816 19 L CB -0.796 41.272 42.059 0.014 0.000 0.933 19 L HN 0.488 nan 8.230 nan 0.000 0.449 20 N N -1.230 117.481 118.700 0.018 0.000 2.722 20 N HA 0.146 4.887 4.740 0.002 0.000 0.242 20 N C -2.187 173.336 175.510 0.022 0.000 1.398 20 N CA -0.916 52.146 53.050 0.020 0.000 0.755 20 N CB 1.117 39.619 38.487 0.025 0.000 1.268 20 N HN -0.181 nan 8.380 nan 0.000 0.522 21 P HA -0.169 nan 4.420 nan 0.000 0.221 21 P C 1.184 178.497 177.300 0.022 0.000 1.141 21 P CA 1.160 64.272 63.100 0.021 0.000 0.794 21 P CB 0.115 31.824 31.700 0.016 0.000 0.764 22 S N -1.987 113.725 115.700 0.020 0.000 2.595 22 S HA -0.013 4.458 4.470 0.002 0.000 0.235 22 S C 1.543 176.155 174.600 0.021 0.000 0.974 22 S CA 0.575 58.786 58.200 0.019 0.000 0.942 22 S CB -1.229 61.981 63.200 0.017 0.000 0.766 22 S HN 0.152 nan 8.310 nan 0.000 0.536 23 L N -0.064 121.174 121.223 0.025 0.000 2.354 23 L HA 0.213 4.554 4.340 0.002 0.000 0.212 23 L C 0.972 177.860 176.870 0.030 0.000 1.091 23 L CA 0.133 54.988 54.840 0.026 0.000 0.828 23 L CB -0.212 41.865 42.059 0.031 0.000 0.973 23 L HN 0.135 nan 8.230 nan 0.000 0.461 24 K N 1.329 121.752 120.400 0.038 0.000 2.466 24 K HA 0.063 4.384 4.320 0.002 0.000 0.278 24 K C 0.930 177.548 176.600 0.029 0.000 1.048 24 K CA 1.029 57.342 56.287 0.044 0.000 1.088 24 K CB 0.347 32.874 32.500 0.046 0.000 0.884 24 K HN 0.370 nan 8.250 nan 0.000 0.478 25 G N 3.192 112.006 108.800 0.023 0.000 2.339 25 G HA2 -0.226 3.736 3.960 0.002 0.000 0.209 25 G HA3 -0.226 3.736 3.960 0.002 0.000 0.209 25 G C -0.096 174.812 174.900 0.015 0.000 1.015 25 G CA -0.378 44.732 45.100 0.017 0.000 0.635 25 G HN 0.509 nan 8.290 nan 0.000 0.499 26 K N 2.078 122.484 120.400 0.010 0.000 2.098 26 K HA 0.523 4.844 4.320 0.002 0.000 0.258 26 K C -2.564 174.029 176.600 -0.012 0.000 0.973 26 K CA -1.841 54.448 56.287 0.004 0.000 0.898 26 K CB 1.982 34.482 32.500 0.000 0.000 1.057 26 K HN 0.063 nan 8.250 nan 0.000 0.447 27 P HA 0.042 nan 4.420 nan 0.000 0.276 27 P C -0.755 176.482 177.300 -0.105 0.000 1.253 27 P CA -0.156 62.919 63.100 -0.042 0.000 0.766 27 P CB 0.639 32.336 31.700 -0.005 0.000 0.845 28 V N 5.122 124.972 119.914 -0.107 0.000 2.459 28 V HA 0.320 4.441 4.120 0.002 0.000 0.295 28 V C 0.309 176.312 176.094 -0.153 0.000 1.029 28 V CA -0.712 61.515 62.300 -0.121 0.000 0.874 28 V CB 2.190 33.990 31.823 -0.039 0.000 0.985 28 V HN 0.261 nan 8.190 nan 0.000 0.438 29 V N 5.303 125.074 119.914 -0.238 0.000 2.407 29 V HA 0.392 4.513 4.120 0.002 0.000 0.291 29 V C -0.191 175.865 176.094 -0.063 0.000 1.018 29 V CA -0.635 61.550 62.300 -0.193 0.000 0.842 29 V CB 1.854 33.461 31.823 -0.360 0.000 0.996 29 V HN 0.608 nan 8.190 nan 0.000 0.426 30 V N 4.835 124.748 119.914 -0.002 0.000 2.385 30 V HA 0.396 4.517 4.120 0.002 0.000 0.269 30 V C 0.188 176.299 176.094 0.028 0.000 1.043 30 V CA -0.178 62.156 62.300 0.057 0.000 0.906 30 V CB 0.835 32.720 31.823 0.103 0.000 0.995 30 V HN 1.077 nan 8.190 nan 0.000 0.467 31 C N 4.144 123.419 119.300 -0.042 0.000 2.771 31 C HA 0.831 5.292 4.460 0.002 0.000 0.333 31 C C -0.114 174.697 174.990 -0.298 0.000 1.267 31 C CA -1.051 57.835 59.018 -0.221 0.000 1.721 31 C CB 1.466 28.935 27.740 -0.451 0.000 2.222 31 C HN 0.492 nan 8.230 nan 0.000 0.485 32 V N 1.422 121.150 119.914 -0.311 0.000 2.334 32 V HA 0.359 4.480 4.120 0.002 0.000 0.281 32 V C -0.933 174.989 176.094 -0.287 0.000 1.016 32 V CA 0.001 62.189 62.300 -0.187 0.000 0.832 32 V CB 0.397 32.187 31.823 -0.056 0.000 0.999 32 V HN 0.682 nan 8.190 nan 0.000 0.439 33 F N 3.159 123.110 119.950 0.002 0.000 2.421 33 F HA 0.240 4.768 4.527 0.002 0.000 0.358 33 F C 1.708 177.471 175.800 -0.062 0.000 1.115 33 F CA -0.317 57.658 58.000 -0.043 0.000 1.160 33 F CB 1.630 40.609 39.000 -0.034 0.000 1.123 33 F HN 0.602 nan 8.300 nan 0.000 0.508 34 S N 1.248 116.974 115.700 0.043 0.000 2.603 34 S HA 0.129 4.600 4.470 0.002 0.000 0.229 34 S C 1.878 176.466 174.600 -0.019 0.000 0.972 34 S CA 0.319 58.507 58.200 -0.020 0.000 0.935 34 S CB -0.568 62.578 63.200 -0.090 0.000 0.769 34 S HN 1.169 nan 8.310 nan 0.000 0.536 35 G N 1.714 110.513 108.800 -0.002 0.000 2.189 35 G HA2 -0.362 3.599 3.960 0.002 0.000 0.267 35 G HA3 -0.362 3.599 3.960 0.002 0.000 0.267 35 G C 0.905 175.787 174.900 -0.030 0.000 0.975 35 G CA 0.694 45.790 45.100 -0.006 0.000 0.644 35 G HN 0.561 nan 8.290 nan 0.000 0.537 36 R N -0.193 120.246 120.500 -0.100 0.000 1.730 36 R HA 0.373 4.714 4.340 0.002 0.000 0.133 36 R C 1.880 178.177 176.300 -0.004 0.000 0.773 36 R CA 1.144 57.211 56.100 -0.054 0.000 1.633 36 R CB -0.675 29.566 30.300 -0.097 0.000 0.594 36 R HN 0.571 nan 8.270 nan 0.000 0.666 37 F N 0.699 120.666 119.950 0.029 0.000 2.181 37 F HA 0.287 4.815 4.527 0.002 0.000 0.285 37 F C 0.445 176.257 175.800 0.021 0.000 1.134 37 F CA -1.042 56.970 58.000 0.019 0.000 1.139 37 F CB -0.183 38.825 39.000 0.014 0.000 1.614 37 F HN 0.117 nan 8.300 nan 0.000 0.519 38 E N 0.128 120.512 120.200 0.306 0.000 2.316 38 E HA 0.060 4.411 4.350 0.002 0.000 0.275 38 E C -0.837 175.842 176.600 0.131 0.000 1.029 38 E CA -0.159 56.319 56.400 0.130 0.000 0.871 38 E CB 0.088 29.854 29.700 0.109 0.000 1.022 38 E HN 0.645 nan 8.360 nan 0.000 0.418 39 D N 2.142 122.560 120.400 0.030 0.000 2.837 39 D HA -0.176 4.465 4.640 0.002 0.000 0.230 39 D C -0.630 175.690 176.300 0.033 0.000 1.152 39 D CA 1.357 55.435 54.000 0.129 0.000 0.736 39 D CB -1.525 39.333 40.800 0.097 0.000 1.084 39 D HN 0.414 nan 8.370 nan 0.000 0.429 40 S N -1.114 114.416 115.700 -0.284 0.000 2.584 40 S HA 0.729 5.200 4.470 0.002 0.000 0.273 40 S C 0.815 175.280 174.600 -0.224 0.000 1.311 40 S CA 0.462 58.245 58.200 -0.696 0.000 1.034 40 S CB 2.656 65.008 63.200 -1.412 0.000 0.939 40 S HN 0.945 nan 8.310 nan 0.000 0.513 41 G N 0.537 109.228 108.800 -0.182 0.000 2.325 41 G HA2 0.537 4.498 3.960 0.002 0.000 0.285 41 G HA3 0.537 4.498 3.960 0.002 0.000 0.285 41 G C -0.900 173.937 174.900 -0.105 0.000 1.303 41 G CA -0.278 44.743 45.100 -0.132 0.000 0.970 41 G HN 1.707 nan 8.290 nan 0.000 0.490 42 A N -1.543 121.203 122.820 -0.124 0.000 2.532 42 A HA 0.884 5.205 4.320 0.002 0.000 0.290 42 A C -0.633 176.892 177.584 -0.098 0.000 1.143 42 A CA -0.276 51.714 52.037 -0.079 0.000 0.728 42 A CB 1.787 20.760 19.000 -0.044 0.000 1.317 42 A HN 1.808 nan 8.150 nan 0.000 0.414 43 V N 1.523 121.408 119.914 -0.049 0.000 2.432 43 V HA 0.431 4.552 4.120 0.002 0.000 0.275 43 V C 1.315 177.393 176.094 -0.025 0.000 1.043 43 V CA 0.572 62.852 62.300 -0.034 0.000 0.925 43 V CB 0.827 32.647 31.823 -0.006 0.000 0.985 43 V HN 1.193 nan 8.190 nan 0.000 0.466 44 A N 4.117 126.936 122.820 -0.002 0.000 1.975 44 A HA 0.269 4.590 4.320 0.002 0.000 0.215 44 A C 1.037 178.594 177.584 -0.046 0.000 1.170 44 A CA 1.394 53.444 52.037 0.021 0.000 0.656 44 A CB 0.212 19.308 19.000 0.160 0.000 0.821 44 A HN 0.774 nan 8.150 nan 0.000 0.449 45 T N -3.472 111.061 114.554 -0.035 0.000 2.717 45 T HA 0.522 4.873 4.350 0.002 0.000 0.315 45 T C -1.934 172.735 174.700 -0.050 0.000 1.746 45 T CA 0.129 62.186 62.100 -0.072 0.000 1.001 45 T CB 0.950 69.745 68.868 -0.123 0.000 1.673 45 T HN 1.256 nan 8.240 nan 0.000 0.498 46 A N 2.127 124.898 122.820 -0.081 0.000 2.572 46 A HA 0.790 5.112 4.320 0.002 0.000 0.295 46 A C -0.457 177.032 177.584 -0.158 0.000 1.072 46 A CA -0.804 51.173 52.037 -0.099 0.000 0.691 46 A CB 1.280 20.211 19.000 -0.115 0.000 1.291 46 A HN 1.015 nan 8.150 nan 0.000 0.404 47 N N -0.169 118.421 118.700 -0.184 0.000 2.317 47 N HA 0.176 4.917 4.740 0.002 0.000 0.245 47 N C 0.240 175.504 175.510 -0.411 0.000 1.294 47 N CA 0.143 52.919 53.050 -0.456 0.000 0.924 47 N CB -0.120 38.094 38.487 -0.455 0.000 1.186 47 N HN 0.554 nan 8.380 nan 0.000 0.495 48 Y N -1.150 118.840 120.300 -0.517 0.000 2.352 48 Y HA -0.051 4.500 4.550 0.001 0.000 0.292 48 Y C 1.855 177.635 175.900 -0.200 0.000 1.136 48 Y CA 1.096 59.024 58.100 -0.287 0.000 1.227 48 Y CB -0.227 38.080 38.460 -0.255 0.000 0.991 48 Y HN 0.552 nan 8.280 nan 0.000 0.545 49 E N 0.119 120.292 120.200 -0.045 0.000 2.118 49 E HA -0.221 4.130 4.350 0.002 0.000 0.195 49 E C 2.336 178.969 176.600 0.055 0.000 0.992 49 E CA 1.406 57.810 56.400 0.006 0.000 0.804 49 E CB -0.541 29.170 29.700 0.018 0.000 0.741 49 E HN 0.432 nan 8.360 nan 0.000 0.458 50 A N 0.612 123.432 122.820 -0.000 0.000 1.930 50 A HA -0.080 4.241 4.320 0.002 0.000 0.215 50 A C 1.962 179.552 177.584 0.011 0.000 1.176 50 A CA 1.011 53.080 52.037 0.052 0.000 0.632 50 A CB -0.214 18.760 19.000 -0.043 0.000 0.819 50 A HN 0.073 nan 8.150 nan 0.000 0.445 51 R N 0.025 120.451 120.500 -0.123 0.000 2.237 51 R HA -0.049 4.292 4.340 0.002 0.000 0.219 51 R C 1.730 177.929 176.300 -0.169 0.000 1.080 51 R CA 1.173 57.175 56.100 -0.162 0.000 0.995 51 R CB -0.208 29.909 30.300 -0.305 0.000 0.875 51 R HN 0.487 nan 8.270 nan 0.000 0.462 52 K N -0.057 120.182 120.400 -0.268 0.000 2.209 52 K HA -0.100 4.221 4.320 0.002 0.000 0.204 52 K C 0.594 176.818 176.600 -0.627 0.000 1.048 52 K CA 1.092 57.084 56.287 -0.492 0.000 0.940 52 K CB 0.069 32.120 32.500 -0.749 0.000 0.729 52 K HN 0.132 nan 8.250 nan 0.000 0.451 53 F N -0.393 119.544 119.950 -0.021 0.000 2.684 53 F HA 0.274 4.802 4.527 0.002 0.000 0.298 53 F C 1.251 177.043 175.800 -0.013 0.000 1.120 53 F CA -0.091 57.902 58.000 -0.012 0.000 1.332 53 F CB 0.716 39.712 39.000 -0.007 0.000 0.986 53 F HN 0.102 nan 8.300 nan 0.000 0.524 54 G N -0.005 108.828 108.800 0.054 0.000 2.176 54 G HA2 -0.261 3.700 3.960 0.002 0.000 0.253 54 G HA3 -0.261 3.700 3.960 0.002 0.000 0.253 54 G C 0.024 174.944 174.900 0.035 0.000 0.979 54 G CA 0.042 45.164 45.100 0.037 0.000 0.641 54 G HN 0.143 nan 8.290 nan 0.000 0.530 55 V N 2.497 122.441 119.914 0.050 0.000 2.389 55 V HA 0.558 4.679 4.120 0.002 0.000 0.264 55 V C 0.620 176.698 176.094 -0.027 0.000 1.049 55 V CA 0.889 63.208 62.300 0.032 0.000 0.932 55 V CB 0.680 32.537 31.823 0.056 0.000 1.011 55 V HN 0.729 nan 8.190 nan 0.000 0.475 56 K N 3.812 124.192 120.400 -0.032 0.000 2.466 56 K HA 0.886 5.207 4.320 0.002 0.000 0.277 56 K C -0.497 176.072 176.600 -0.051 0.000 1.039 56 K CA -0.988 55.259 56.287 -0.067 0.000 0.904 56 K CB 1.717 34.168 32.500 -0.081 0.000 1.506 56 K HN 0.456 nan 8.250 nan 0.000 0.441 57 A N 0.033 122.813 122.820 -0.067 0.000 2.567 57 A HA 0.405 4.726 4.320 0.002 0.000 0.240 57 A C 1.231 178.791 177.584 -0.040 0.000 1.053 57 A CA 1.225 53.228 52.037 -0.057 0.000 0.755 57 A CB -1.319 17.635 19.000 -0.076 0.000 0.978 57 A HN 1.406 nan 8.150 nan 0.000 0.507 58 G N 1.238 110.020 108.800 -0.029 0.000 2.258 58 G HA2 -0.218 3.743 3.960 0.002 0.000 0.233 58 G HA3 -0.218 3.743 3.960 0.002 0.000 0.233 58 G C 0.405 175.298 174.900 -0.011 0.000 1.006 58 G CA 0.216 45.303 45.100 -0.021 0.000 0.620 58 G HN 1.951 nan 8.290 nan 0.000 0.511 59 I N -0.160 120.407 120.570 -0.006 0.000 2.532 59 I HA 0.694 4.865 4.170 0.002 0.000 0.292 59 I C -2.219 173.906 176.117 0.013 0.000 1.014 59 I CA -2.560 58.745 61.300 0.008 0.000 1.340 59 I CB 1.172 39.182 38.000 0.016 0.000 1.422 59 I HN -0.119 nan 8.210 nan 0.000 0.528 60 P HA 0.097 nan 4.420 nan 0.000 0.265 60 P C 0.746 178.066 177.300 0.034 0.000 1.187 60 P CA 0.196 63.315 63.100 0.031 0.000 0.766 60 P CB 0.581 32.316 31.700 0.059 0.000 0.820 61 I N 2.157 122.733 120.570 0.011 0.000 2.264 61 I HA -0.241 3.930 4.170 0.002 0.000 0.248 61 I C 2.096 178.229 176.117 0.027 0.000 1.111 61 I CA 1.288 62.596 61.300 0.013 0.000 1.382 61 I CB -0.420 37.552 38.000 -0.045 0.000 1.060 61 I HN 0.193 nan 8.210 nan 0.000 0.418 62 V N 0.682 120.630 119.914 0.058 0.000 2.282 62 V HA -0.275 3.846 4.120 0.002 0.000 0.249 62 V C 2.492 178.617 176.094 0.051 0.000 1.057 62 V CA 1.850 64.193 62.300 0.071 0.000 1.032 62 V CB -0.588 31.319 31.823 0.141 0.000 0.645 62 V HN 0.400 nan 8.190 nan 0.000 0.447 63 E N -0.098 120.137 120.200 0.057 0.000 2.204 63 E HA -0.076 4.276 4.350 0.002 0.000 0.194 63 E C 2.230 178.870 176.600 0.066 0.000 0.989 63 E CA 1.246 57.677 56.400 0.052 0.000 0.824 63 E CB -0.474 29.253 29.700 0.047 0.000 0.756 63 E HN 0.598 nan 8.360 nan 0.000 0.477 64 A N 1.238 124.112 122.820 0.089 0.000 1.897 64 A HA -0.132 4.189 4.320 0.002 0.000 0.215 64 A C 2.023 179.716 177.584 0.182 0.000 1.181 64 A CA 1.161 53.290 52.037 0.153 0.000 0.620 64 A CB -0.205 18.937 19.000 0.237 0.000 0.821 64 A HN 0.084 nan 8.150 nan 0.000 0.443 65 K N -0.200 120.254 120.400 0.090 0.000 2.211 65 K HA -0.140 4.181 4.320 0.002 0.000 0.203 65 K C 2.072 178.697 176.600 0.041 0.000 1.050 65 K CA 1.415 57.718 56.287 0.025 0.000 0.945 65 K CB -0.108 32.294 32.500 -0.162 0.000 0.732 65 K HN 0.554 nan 8.250 nan 0.000 0.451 66 K N 1.262 121.683 120.400 0.035 0.000 2.211 66 K HA -0.083 4.239 4.320 0.002 0.000 0.203 66 K C 1.778 178.392 176.600 0.025 0.000 1.050 66 K CA 0.941 57.242 56.287 0.024 0.000 0.945 66 K CB 0.128 32.642 32.500 0.024 0.000 0.732 66 K HN 0.065 nan 8.250 nan 0.000 0.451 67 I N 0.318 120.914 120.570 0.043 0.000 2.556 67 I HA -0.051 4.120 4.170 0.002 0.000 0.251 67 I C 0.731 176.838 176.117 -0.018 0.000 1.105 67 I CA 0.465 61.779 61.300 0.023 0.000 1.436 67 I CB 0.375 38.411 38.000 0.060 0.000 1.139 67 I HN 0.008 nan 8.210 nan 0.000 0.438 68 L N 2.846 124.096 121.223 0.044 0.000 2.679 68 L HA 0.267 4.608 4.340 0.002 0.000 0.238 68 L C -1.645 175.311 176.870 0.142 0.000 1.330 68 L CA -1.062 53.794 54.840 0.025 0.000 0.935 68 L CB 0.676 42.747 42.059 0.021 0.000 1.243 68 L HN -0.049 nan 8.230 nan 0.000 0.484 69 P HA -0.117 nan 4.420 nan 0.000 0.228 69 P C 0.399 177.779 177.300 0.134 0.000 1.151 69 P CA 1.139 64.299 63.100 0.100 0.000 0.770 69 P CB 0.368 32.087 31.700 0.033 0.000 0.786 70 N N -0.733 118.027 118.700 0.100 0.000 2.205 70 N HA 0.157 4.898 4.740 0.002 0.000 0.201 70 N C 0.818 176.375 175.510 0.079 0.000 1.128 70 N CA -0.081 53.019 53.050 0.083 0.000 0.867 70 N CB 0.469 38.972 38.487 0.026 0.000 0.996 70 N HN 0.099 nan 8.380 nan 0.000 0.503 71 A N 0.675 123.543 122.820 0.081 0.000 2.366 71 A HA 0.333 4.654 4.320 0.002 0.000 0.250 71 A C 0.430 177.950 177.584 -0.106 0.000 1.099 71 A CA -0.110 51.879 52.037 -0.079 0.000 0.794 71 A CB 0.425 19.277 19.000 -0.246 0.000 1.056 71 A HN -0.023 nan 8.150 nan 0.000 0.499 72 V N 0.894 120.698 119.914 -0.182 0.000 2.432 72 V HA 0.255 4.376 4.120 0.002 0.000 0.275 72 V C -0.969 174.975 176.094 -0.250 0.000 1.043 72 V CA 0.126 62.372 62.300 -0.090 0.000 0.925 72 V CB -0.004 31.798 31.823 -0.036 0.000 0.985 72 V HN 0.631 nan 8.190 nan 0.000 0.466 73 Y N 5.458 125.810 120.300 0.088 0.000 2.331 73 Y HA 0.679 5.230 4.550 0.002 0.000 0.338 73 Y C 0.018 176.014 175.900 0.160 0.000 0.976 73 Y CA -0.513 57.663 58.100 0.127 0.000 1.137 73 Y CB 1.476 40.045 38.460 0.182 0.000 1.172 73 Y HN 0.434 nan 8.280 nan 0.000 0.478 74 L N 6.218 127.584 121.223 0.239 0.000 2.381 74 L HA 0.584 4.925 4.340 0.002 0.000 0.268 74 L C -2.536 174.487 176.870 0.255 0.000 0.997 74 L CA -2.332 52.641 54.840 0.221 0.000 0.818 74 L CB 2.613 44.755 42.059 0.138 0.000 1.310 74 L HN 0.383 nan 8.230 nan 0.000 0.416 75 P HA 0.103 nan 4.420 nan 0.000 0.281 75 P C -0.547 176.854 177.300 0.168 0.000 1.252 75 P CA -0.521 62.748 63.100 0.282 0.000 0.778 75 P CB 1.264 33.143 31.700 0.298 0.000 0.895 76 M N 4.645 124.330 119.600 0.142 0.000 2.248 76 M HA -0.030 4.451 4.480 0.002 0.000 0.343 76 M C 0.179 176.482 176.300 0.006 0.000 1.243 76 M CA 0.981 56.379 55.300 0.164 0.000 1.025 76 M CB 0.065 32.767 32.600 0.170 0.000 1.759 76 M HN 0.290 nan 8.290 nan 0.000 0.452 77 R N 4.048 124.398 120.500 -0.250 0.000 2.564 77 R HA 0.170 4.511 4.340 0.002 0.000 0.282 77 R C 0.632 176.286 176.300 -1.076 0.000 1.573 77 R CA -0.629 55.136 56.100 -0.558 0.000 1.588 77 R CB 0.633 30.634 30.300 -0.499 0.000 1.154 77 R HN 0.716 nan 8.270 nan 0.000 0.606 78 K N 1.454 121.525 120.400 -0.548 0.000 2.089 78 K HA -0.227 4.094 4.320 0.002 0.000 0.210 78 K C 0.916 177.336 176.600 -0.300 0.000 1.048 78 K CA 1.908 57.978 56.287 -0.361 0.000 0.926 78 K CB 0.414 32.870 32.500 -0.073 0.000 0.714 78 K HN 0.311 nan 8.250 nan 0.000 0.448 79 E N 0.025 120.085 120.200 -0.234 0.000 2.085 79 E HA -0.142 4.209 4.350 0.002 0.000 0.194 79 E C 1.989 178.494 176.600 -0.159 0.000 0.994 79 E CA 1.060 57.384 56.400 -0.127 0.000 0.801 79 E CB -0.149 29.504 29.700 -0.078 0.000 0.743 79 E HN 0.044 nan 8.360 nan 0.000 0.453 80 V N 0.291 120.014 119.914 -0.318 0.000 2.295 80 V HA -0.268 3.853 4.120 0.002 0.000 0.246 80 V C 1.832 177.850 176.094 -0.127 0.000 1.049 80 V CA 1.839 63.989 62.300 -0.251 0.000 1.024 80 V CB -0.701 30.916 31.823 -0.343 0.000 0.648 80 V HN 0.289 nan 8.190 nan 0.000 0.447 81 Y N 0.436 120.665 120.300 -0.118 0.000 2.274 81 Y HA -0.202 4.349 4.550 0.002 0.000 0.290 81 Y C 2.569 178.581 175.900 0.187 0.000 1.145 81 Y CA 1.229 59.280 58.100 -0.082 0.000 1.203 81 Y CB -1.132 37.156 38.460 -0.288 0.000 0.984 81 Y HN 0.292 nan 8.280 nan 0.000 0.533 82 Q N 0.686 120.619 119.800 0.222 0.000 2.046 82 Q HA -0.174 4.167 4.340 0.002 0.000 0.200 82 Q C 2.038 178.146 176.000 0.179 0.000 0.975 82 Q CA 1.866 57.799 55.803 0.216 0.000 0.836 82 Q CB -0.295 28.519 28.738 0.126 0.000 0.896 82 Q HN 0.556 nan 8.270 nan 0.000 0.428 83 Q N -0.907 118.961 119.800 0.114 0.000 2.124 83 Q HA -0.096 4.245 4.340 0.002 0.000 0.202 83 Q C 2.086 178.160 176.000 0.122 0.000 0.977 83 Q CA 1.505 57.363 55.803 0.092 0.000 0.850 83 Q CB 0.083 28.849 28.738 0.048 0.000 0.901 83 Q HN 0.269 nan 8.270 nan 0.000 0.429 84 V N 0.212 120.226 119.914 0.166 0.000 2.358 84 V HA -0.245 3.876 4.120 0.002 0.000 0.246 84 V C 2.332 178.578 176.094 0.254 0.000 1.047 84 V CA 1.872 64.284 62.300 0.186 0.000 1.035 84 V CB -0.512 31.429 31.823 0.196 0.000 0.658 84 V HN 0.354 nan 8.190 nan 0.000 0.452 85 S N -0.303 115.635 115.700 0.397 0.000 2.368 85 S HA -0.213 4.258 4.470 0.002 0.000 0.225 85 S C 2.248 176.967 174.600 0.199 0.000 1.030 85 S CA 2.118 60.523 58.200 0.342 0.000 0.999 85 S CB -0.314 63.088 63.200 0.337 0.000 0.844 85 S HN 0.600 nan 8.310 nan 0.000 0.459 86 S N 1.427 117.223 115.700 0.159 0.000 2.370 86 S HA -0.054 4.417 4.470 0.002 0.000 0.226 86 S C 1.983 176.635 174.600 0.087 0.000 1.033 86 S CA 1.139 59.403 58.200 0.108 0.000 1.011 86 S CB -0.331 62.921 63.200 0.087 0.000 0.852 86 S HN 0.554 nan 8.310 nan 0.000 0.457 87 R N 0.575 121.122 120.500 0.079 0.000 2.092 87 R HA 0.059 4.400 4.340 0.002 0.000 0.231 87 R C 2.175 178.498 176.300 0.038 0.000 1.119 87 R CA 1.172 57.302 56.100 0.051 0.000 0.970 87 R CB -0.492 29.832 30.300 0.039 0.000 0.864 87 R HN 0.417 nan 8.270 nan 0.000 0.440 88 I N 0.290 120.875 120.570 0.026 0.000 2.315 88 I HA -0.237 3.934 4.170 0.002 0.000 0.248 88 I C 2.240 178.392 176.117 0.058 0.000 1.117 88 I CA 0.922 62.203 61.300 -0.030 0.000 1.404 88 I CB -0.141 37.717 38.000 -0.237 0.000 1.071 88 I HN 0.106 nan 8.210 nan 0.000 0.419 89 M N 0.918 120.585 119.600 0.111 0.000 2.159 89 M HA -0.180 4.302 4.480 0.002 0.000 0.263 89 M C 1.861 178.213 176.300 0.088 0.000 1.063 89 M CA 1.718 57.085 55.300 0.111 0.000 1.110 89 M CB -0.826 31.834 32.600 0.100 0.000 1.374 89 M HN 0.142 nan 8.290 nan 0.000 0.411 90 N N -0.284 118.460 118.700 0.074 0.000 2.309 90 N HA -0.055 4.686 4.740 0.002 0.000 0.182 90 N C 1.673 177.231 175.510 0.080 0.000 1.018 90 N CA 1.065 54.155 53.050 0.066 0.000 0.876 90 N CB -0.354 38.163 38.487 0.051 0.000 0.972 90 N HN 0.390 nan 8.380 nan 0.000 0.434 91 L N 0.286 121.562 121.223 0.088 0.000 2.156 91 L HA -0.028 4.313 4.340 0.002 0.000 0.208 91 L C 1.989 179.009 176.870 0.249 0.000 1.095 91 L CA 0.617 55.538 54.840 0.134 0.000 0.770 91 L CB -0.293 41.826 42.059 0.100 0.000 0.914 91 L HN 0.123 nan 8.230 nan 0.000 0.439 92 L N -0.826 120.507 121.223 0.183 0.000 2.217 92 L HA -0.136 4.205 4.340 0.002 0.000 0.211 92 L C 2.650 179.675 176.870 0.259 0.000 1.107 92 L CA 0.705 55.674 54.840 0.216 0.000 0.783 92 L CB -0.393 41.722 42.059 0.092 0.000 0.919 92 L HN 0.154 nan 8.230 nan 0.000 0.442 93 R N 0.301 120.898 120.500 0.162 0.000 2.127 93 R HA -0.140 4.202 4.340 0.002 0.000 0.238 93 R C 1.835 178.188 176.300 0.089 0.000 1.134 93 R CA 0.997 57.164 56.100 0.112 0.000 0.975 93 R CB -0.083 30.260 30.300 0.073 0.000 0.865 93 R HN 0.242 nan 8.270 nan 0.000 0.447 94 E N -0.675 119.563 120.200 0.063 0.000 2.516 94 E HA -0.139 4.212 4.350 0.002 0.000 0.199 94 E C 0.384 176.812 176.600 -0.287 0.000 1.069 94 E CA 0.839 57.170 56.400 -0.115 0.000 0.876 94 E CB 0.113 29.694 29.700 -0.198 0.000 0.843 94 E HN 0.538 nan 8.360 nan 0.000 0.530 95 Y N -0.998 119.315 120.300 0.022 0.000 2.453 95 Y HA 0.247 4.798 4.550 0.002 0.000 0.247 95 Y C 0.631 176.551 175.900 0.033 0.000 1.124 95 Y CA -0.216 57.898 58.100 0.025 0.000 1.243 95 Y CB 1.257 39.731 38.460 0.023 0.000 1.213 95 Y HN -0.202 nan 8.280 nan 0.000 0.523 96 S N -0.592 115.199 115.700 0.151 0.000 2.602 96 S HA 0.172 4.643 4.470 0.002 0.000 0.301 96 S C -0.382 174.269 174.600 0.084 0.000 1.091 96 S CA -0.619 57.647 58.200 0.109 0.000 0.895 96 S CB 0.530 63.806 63.200 0.126 0.000 1.090 96 S HN 0.207 nan 8.310 nan 0.000 0.449 97 E N 2.481 122.717 120.200 0.061 0.000 2.152 97 E HA 0.098 4.449 4.350 0.002 0.000 0.192 97 E C -0.024 176.609 176.600 0.056 0.000 0.983 97 E CA 0.835 57.264 56.400 0.049 0.000 0.818 97 E CB 0.069 29.791 29.700 0.035 0.000 0.758 97 E HN 0.468 nan 8.360 nan 0.000 0.467 98 K N 1.257 121.694 120.400 0.062 0.000 2.231 98 K HA 0.357 4.678 4.320 0.002 0.000 0.275 98 K C -0.696 175.956 176.600 0.085 0.000 1.105 98 K CA -0.105 56.221 56.287 0.064 0.000 0.931 98 K CB 0.692 33.227 32.500 0.058 0.000 1.296 98 K HN 0.083 nan 8.250 nan 0.000 0.446 99 I N 1.357 121.979 120.570 0.086 0.000 2.569 99 I HA 0.204 4.376 4.170 0.002 0.000 0.290 99 I C -1.355 174.828 176.117 0.110 0.000 1.088 99 I CA -0.605 60.760 61.300 0.108 0.000 1.047 99 I CB 1.871 39.931 38.000 0.099 0.000 1.237 99 I HN 0.545 nan 8.210 nan 0.000 0.421 100 E N 8.150 128.444 120.200 0.157 0.000 2.114 100 E HA 0.401 4.752 4.350 0.002 0.000 0.266 100 E C -1.232 175.484 176.600 0.194 0.000 0.896 100 E CA -0.674 55.824 56.400 0.163 0.000 0.750 100 E CB 1.233 31.030 29.700 0.161 0.000 1.121 100 E HN 0.605 nan 8.360 nan 0.000 0.413 101 I N 5.031 125.673 120.570 0.119 0.000 2.294 101 I HA 0.126 4.297 4.170 0.002 0.000 0.295 101 I C 1.091 177.261 176.117 0.089 0.000 1.098 101 I CA -0.092 61.254 61.300 0.076 0.000 1.277 101 I CB 1.100 39.127 38.000 0.046 0.000 1.434 101 I HN 0.685 nan 8.210 nan 0.000 0.498 102 A N 4.763 127.658 122.820 0.124 0.000 1.970 102 A HA 0.030 4.351 4.320 0.002 0.000 0.216 102 A C 1.118 178.734 177.584 0.053 0.000 1.170 102 A CA 1.338 53.458 52.037 0.138 0.000 0.645 102 A CB -0.032 19.136 19.000 0.281 0.000 0.816 102 A HN 0.697 nan 8.150 nan 0.000 0.447 103 S N -2.911 112.782 115.700 -0.013 0.000 2.757 103 S HA 0.423 4.894 4.470 0.002 0.000 0.285 103 S C 0.545 175.098 174.600 -0.077 0.000 1.196 103 S CA 0.087 58.268 58.200 -0.032 0.000 0.856 103 S CB 0.052 63.226 63.200 -0.044 0.000 1.212 103 S HN 0.354 nan 8.310 nan 0.000 0.516 104 I N 1.228 121.778 120.570 -0.032 0.000 2.850 104 I HA -0.083 4.089 4.170 0.002 0.000 0.266 104 I C 0.559 176.529 176.117 -0.246 0.000 1.257 104 I CA 2.088 63.385 61.300 -0.004 0.000 1.465 104 I CB -0.213 37.905 38.000 0.196 0.000 1.091 104 I HN 0.798 nan 8.210 nan 0.000 0.467 105 D N -0.792 119.329 120.400 -0.465 0.000 2.672 105 D HA 0.111 4.753 4.640 0.002 0.000 0.287 105 D C -0.312 175.255 176.300 -1.222 0.000 1.559 105 D CA -0.238 53.106 54.000 -1.093 0.000 0.796 105 D CB -0.029 40.209 40.800 -0.936 0.000 1.181 105 D HN 0.324 nan 8.370 nan 0.000 0.458 106 E N 0.166 119.929 120.200 -0.729 0.000 2.317 106 E HA 0.766 5.117 4.350 0.002 0.000 0.270 106 E C -1.283 175.058 176.600 -0.431 0.000 0.885 106 E CA -1.234 54.790 56.400 -0.627 0.000 0.760 106 E CB 2.599 32.193 29.700 -0.177 0.000 1.227 106 E HN 0.245 nan 8.360 nan 0.000 0.434 107 A N 2.023 124.549 122.820 -0.490 0.000 2.566 107 A HA 0.581 4.902 4.320 0.002 0.000 0.297 107 A C -2.065 175.425 177.584 -0.156 0.000 1.059 107 A CA -0.647 51.275 52.037 -0.192 0.000 0.691 107 A CB 0.784 19.701 19.000 -0.138 0.000 1.282 107 A HN 0.546 nan 8.150 nan 0.000 0.401 108 Y N 1.249 121.635 120.300 0.143 0.000 2.352 108 Y HA 0.652 5.203 4.550 0.002 0.000 0.339 108 Y C 0.044 176.010 175.900 0.110 0.000 0.992 108 Y CA -0.571 57.643 58.100 0.189 0.000 1.100 108 Y CB 1.871 40.441 38.460 0.184 0.000 1.192 108 Y HN 0.555 nan 8.280 nan 0.000 0.458 109 L N 3.251 124.624 121.223 0.249 0.000 2.346 109 L HA 0.364 4.705 4.340 0.002 0.000 0.276 109 L C -0.681 176.291 176.870 0.170 0.000 1.006 109 L CA -0.846 54.097 54.840 0.172 0.000 0.817 109 L CB 1.704 43.834 42.059 0.119 0.000 1.272 109 L HN 0.596 nan 8.230 nan 0.000 0.421 110 D N 4.505 124.987 120.400 0.137 0.000 2.479 110 D HA 0.224 4.865 4.640 0.002 0.000 0.218 110 D C 0.176 176.540 176.300 0.107 0.000 1.131 110 D CA -0.320 53.749 54.000 0.116 0.000 0.916 110 D CB 0.692 41.544 40.800 0.087 0.000 1.022 110 D HN 0.474 nan 8.370 nan 0.000 0.515 111 I N 0.686 121.325 120.570 0.116 0.000 3.261 111 I HA 0.259 4.430 4.170 0.002 0.000 0.341 111 I C 0.587 176.763 176.117 0.098 0.000 1.355 111 I CA -0.555 60.810 61.300 0.110 0.000 1.070 111 I CB 0.475 38.547 38.000 0.121 0.000 1.742 111 I HN -0.087 nan 8.210 nan 0.000 0.498 112 S N 0.992 116.740 115.700 0.081 0.000 2.406 112 S HA -0.004 4.467 4.470 0.002 0.000 0.224 112 S C 1.039 175.668 174.600 0.048 0.000 1.030 112 S CA 0.789 59.027 58.200 0.063 0.000 0.958 112 S CB -0.024 63.206 63.200 0.051 0.000 0.811 112 S HN 0.605 nan 8.310 nan 0.000 0.489 113 D N 0.782 121.211 120.400 0.047 0.000 2.395 113 D HA 0.168 4.809 4.640 0.002 0.000 0.226 113 D C 0.786 177.111 176.300 0.042 0.000 1.146 113 D CA 0.234 54.257 54.000 0.038 0.000 0.830 113 D CB 0.339 41.157 40.800 0.031 0.000 0.958 113 D HN 0.263 nan 8.370 nan 0.000 0.501 114 K N -0.070 120.363 120.400 0.056 0.000 2.481 114 K HA 0.212 4.533 4.320 0.002 0.000 0.210 114 K C 0.061 176.701 176.600 0.067 0.000 1.161 114 K CA 0.062 56.386 56.287 0.062 0.000 1.023 114 K CB 2.533 35.082 32.500 0.082 0.000 0.971 114 K HN -0.083 nan 8.250 nan 0.000 0.577 115 V N 0.357 120.309 119.914 0.064 0.000 3.188 115 V HA 0.338 4.459 4.120 0.002 0.000 0.305 115 V C 0.411 176.531 176.094 0.043 0.000 1.232 115 V CA -0.780 61.559 62.300 0.065 0.000 1.043 115 V CB 2.639 34.518 31.823 0.093 0.000 1.068 115 V HN 0.026 nan 8.190 nan 0.000 0.439 116 R N 0.444 120.963 120.500 0.032 0.000 2.287 116 R HA 0.298 4.639 4.340 0.002 0.000 0.197 116 R C -0.582 175.701 176.300 -0.028 0.000 0.900 116 R CA 0.540 56.642 56.100 0.003 0.000 1.052 116 R CB 0.556 30.857 30.300 0.002 0.000 1.117 116 R HN 0.963 nan 8.270 nan 0.000 0.568 117 D N -3.205 117.191 120.400 -0.008 0.000 2.759 117 D HA 0.052 4.693 4.640 0.002 0.000 0.321 117 D C 0.014 176.357 176.300 0.070 0.000 1.267 117 D CA -0.764 53.198 54.000 -0.063 0.000 0.933 117 D CB -0.062 40.705 40.800 -0.056 0.000 1.431 117 D HN -0.300 nan 8.370 nan 0.000 0.504 118 Y N -0.320 120.009 120.300 0.049 0.000 2.421 118 Y HA 0.066 4.616 4.550 0.001 0.000 0.292 118 Y C 2.418 178.374 175.900 0.093 0.000 1.136 118 Y CA 0.850 58.992 58.100 0.071 0.000 1.255 118 Y CB -0.414 38.080 38.460 0.055 0.000 0.991 118 Y HN 0.454 nan 8.280 nan 0.000 0.552 119 R N 0.708 121.332 120.500 0.206 0.000 2.075 119 R HA -0.150 4.191 4.340 0.002 0.000 0.232 119 R C 1.776 178.184 176.300 0.180 0.000 1.126 119 R CA 1.732 57.917 56.100 0.141 0.000 0.963 119 R CB -0.071 30.271 30.300 0.070 0.000 0.858 119 R HN 0.355 nan 8.270 nan 0.000 0.435 120 E N -0.177 120.113 120.200 0.150 0.000 2.152 120 E HA -0.113 4.238 4.350 0.002 0.000 0.192 120 E C 1.876 178.570 176.600 0.157 0.000 0.983 120 E CA 0.917 57.398 56.400 0.135 0.000 0.818 120 E CB 0.012 29.771 29.700 0.098 0.000 0.758 120 E HN 0.446 nan 8.360 nan 0.000 0.467 121 A N 0.871 123.807 122.820 0.193 0.000 1.855 121 A HA -0.208 4.113 4.320 0.002 0.000 0.215 121 A C 2.029 179.705 177.584 0.154 0.000 1.191 121 A CA 1.292 53.437 52.037 0.181 0.000 0.613 121 A CB -0.889 18.262 19.000 0.251 0.000 0.829 121 A HN 0.409 nan 8.150 nan 0.000 0.442 122 Y N 1.103 121.448 120.300 0.074 0.000 2.114 122 Y HA -0.294 4.257 4.550 0.002 0.000 0.282 122 Y C 2.274 178.191 175.900 0.028 0.000 1.165 122 Y CA 2.288 60.409 58.100 0.035 0.000 1.148 122 Y CB -0.480 38.001 38.460 0.035 0.000 0.972 122 Y HN 0.450 nan 8.280 nan 0.000 0.504 123 N N -0.260 118.600 118.700 0.267 0.000 2.069 123 N HA -0.229 4.512 4.740 0.002 0.000 0.191 123 N C 1.716 177.250 175.510 0.040 0.000 1.031 123 N CA 1.136 54.284 53.050 0.163 0.000 0.852 123 N CB -0.315 38.269 38.487 0.161 0.000 1.018 123 N HN 0.292 nan 8.380 nan 0.000 0.423 124 L N 1.352 122.607 121.223 0.053 0.000 2.127 124 L HA -0.059 4.282 4.340 0.002 0.000 0.211 124 L C 2.063 178.887 176.870 -0.077 0.000 1.089 124 L CA 1.464 56.322 54.840 0.030 0.000 0.757 124 L CB -1.061 41.042 42.059 0.073 0.000 0.899 124 L HN 0.108 nan 8.230 nan 0.000 0.434 125 G N -0.418 108.307 108.800 -0.126 0.000 2.511 125 G HA2 -0.262 3.699 3.960 0.002 0.000 0.216 125 G HA3 -0.262 3.699 3.960 0.002 0.000 0.216 125 G C 1.578 176.342 174.900 -0.225 0.000 1.218 125 G CA 1.037 46.009 45.100 -0.213 0.000 0.788 125 G HN 0.429 nan 8.290 nan 0.000 0.560 126 L N 0.309 121.383 121.223 -0.248 0.000 2.081 126 L HA -0.116 4.225 4.340 0.002 0.000 0.212 126 L C 2.844 179.652 176.870 -0.103 0.000 1.080 126 L CA 1.380 56.117 54.840 -0.172 0.000 0.754 126 L CB -0.387 41.598 42.059 -0.123 0.000 0.893 126 L HN 0.256 nan 8.230 nan 0.000 0.433 127 E N 0.907 121.063 120.200 -0.074 0.000 2.110 127 E HA -0.195 4.156 4.350 0.002 0.000 0.193 127 E C 2.191 178.737 176.600 -0.090 0.000 0.988 127 E CA 1.300 57.684 56.400 -0.027 0.000 0.804 127 E CB 0.018 29.748 29.700 0.050 0.000 0.745 127 E HN 0.540 nan 8.360 nan 0.000 0.458 128 I N 0.408 120.844 120.570 -0.223 0.000 2.286 128 I HA -0.230 3.941 4.170 0.002 0.000 0.245 128 I C 2.487 178.477 176.117 -0.211 0.000 1.104 128 I CA 0.858 61.946 61.300 -0.354 0.000 1.397 128 I CB -0.136 37.576 38.000 -0.480 0.000 1.072 128 I HN -0.009 nan 8.210 nan 0.000 0.417 129 K N 0.609 120.906 120.400 -0.173 0.000 2.063 129 K HA -0.188 4.133 4.320 0.002 0.000 0.208 129 K C 2.011 178.550 176.600 -0.102 0.000 1.048 129 K CA 1.384 57.590 56.287 -0.135 0.000 0.928 129 K CB -0.229 32.195 32.500 -0.126 0.000 0.713 129 K HN 0.282 nan 8.250 nan 0.000 0.442 130 N N 0.951 119.603 118.700 -0.081 0.000 2.142 130 N HA -0.157 4.584 4.740 0.002 0.000 0.186 130 N C 1.752 177.240 175.510 -0.037 0.000 1.023 130 N CA 1.139 54.160 53.050 -0.048 0.000 0.852 130 N CB 0.051 38.522 38.487 -0.027 0.000 0.998 130 N HN 0.010 nan 8.380 nan 0.000 0.424 131 K N 1.416 121.799 120.400 -0.029 0.000 2.063 131 K HA 0.008 4.329 4.320 0.002 0.000 0.208 131 K C 1.958 178.542 176.600 -0.028 0.000 1.048 131 K CA 0.959 57.248 56.287 0.005 0.000 0.928 131 K CB -0.279 32.263 32.500 0.070 0.000 0.713 131 K HN 0.194 nan 8.250 nan 0.000 0.442 132 I N -0.032 120.493 120.570 -0.075 0.000 2.286 132 I HA -0.186 3.985 4.170 0.002 0.000 0.245 132 I C 1.990 178.047 176.117 -0.101 0.000 1.104 132 I CA 0.422 61.656 61.300 -0.111 0.000 1.397 132 I CB -0.239 37.651 38.000 -0.184 0.000 1.072 132 I HN 0.139 nan 8.210 nan 0.000 0.417 133 L N 0.971 122.142 121.223 -0.086 0.000 2.131 133 L HA -0.185 4.157 4.340 0.002 0.000 0.210 133 L C 2.218 179.061 176.870 -0.046 0.000 1.092 133 L CA 1.903 56.702 54.840 -0.068 0.000 0.759 133 L CB -0.608 41.418 42.059 -0.056 0.000 0.903 133 L HN 0.209 nan 8.230 nan 0.000 0.435 134 E N -0.755 119.424 120.200 -0.035 0.000 2.033 134 E HA -0.153 4.198 4.350 0.002 0.000 0.189 134 E C 2.102 178.691 176.600 -0.020 0.000 0.979 134 E CA 1.007 57.394 56.400 -0.021 0.000 0.802 134 E CB -0.052 29.642 29.700 -0.010 0.000 0.763 134 E HN 0.441 nan 8.360 nan 0.000 0.449 135 K N 0.227 120.614 120.400 -0.021 0.000 2.155 135 K HA -0.071 4.250 4.320 0.002 0.000 0.203 135 K C 1.558 178.142 176.600 -0.026 0.000 1.052 135 K CA 0.872 57.149 56.287 -0.017 0.000 0.948 135 K CB 0.249 32.744 32.500 -0.009 0.000 0.728 135 K HN -0.014 nan 8.250 nan 0.000 0.448 136 E N -0.438 119.735 120.200 -0.045 0.000 2.541 136 E HA 0.064 4.415 4.350 0.002 0.000 0.219 136 E C -0.351 176.217 176.600 -0.054 0.000 0.922 136 E CA 0.142 56.511 56.400 -0.051 0.000 1.095 136 E CB 1.005 30.659 29.700 -0.077 0.000 1.112 136 E HN 0.042 nan 8.360 nan 0.000 0.516 137 K N 0.632 120.999 120.400 -0.056 0.000 3.251 137 K HA -0.151 4.170 4.320 0.002 0.000 0.282 137 K C -0.176 176.383 176.600 -0.068 0.000 1.201 137 K CA 0.490 56.748 56.287 -0.049 0.000 0.827 137 K CB -1.695 30.787 32.500 -0.031 0.000 1.286 137 K HN 0.127 nan 8.250 nan 0.000 0.503 138 I N 1.782 122.291 120.570 -0.102 0.000 2.406 138 I HA 0.136 4.308 4.170 0.002 0.000 0.290 138 I C 1.139 177.172 176.117 -0.140 0.000 0.999 138 I CA -0.319 60.901 61.300 -0.135 0.000 1.124 138 I CB 1.725 39.610 38.000 -0.191 0.000 1.289 138 I HN 0.146 nan 8.210 nan 0.000 0.441 139 T N 4.450 118.936 114.554 -0.113 0.000 2.889 139 T HA 0.701 5.052 4.350 0.002 0.000 0.291 139 T C -0.116 174.539 174.700 -0.074 0.000 0.995 139 T CA -0.556 61.494 62.100 -0.083 0.000 1.092 139 T CB 1.667 70.510 68.868 -0.041 0.000 0.954 139 T HN 0.490 nan 8.240 nan 0.000 0.506 140 V N -0.427 119.452 119.914 -0.060 0.000 3.007 140 V HA 0.807 4.928 4.120 0.002 0.000 0.311 140 V C -0.401 175.666 176.094 -0.044 0.000 1.120 140 V CA -0.854 61.438 62.300 -0.013 0.000 0.980 140 V CB 1.839 33.671 31.823 0.015 0.000 1.033 140 V HN 1.009 nan 8.190 nan 0.000 0.429 141 T N 2.721 117.246 114.554 -0.048 0.000 2.829 141 T HA 0.706 5.058 4.350 0.002 0.000 0.282 141 T C -0.416 174.218 174.700 -0.110 0.000 0.990 141 T CA -0.299 61.763 62.100 -0.062 0.000 1.028 141 T CB 1.501 70.355 68.868 -0.023 0.000 0.951 141 T HN 0.763 nan 8.240 nan 0.000 0.460 142 V N 2.058 121.915 119.914 -0.095 0.000 2.581 142 V HA 0.840 4.961 4.120 0.002 0.000 0.303 142 V C 0.505 176.585 176.094 -0.022 0.000 1.041 142 V CA -0.653 61.586 62.300 -0.101 0.000 0.907 142 V CB 2.017 33.758 31.823 -0.136 0.000 0.994 142 V HN 1.033 nan 8.190 nan 0.000 0.442 143 G N 3.742 112.572 108.800 0.049 0.000 2.566 143 G HA2 0.793 4.755 3.960 0.002 0.000 0.311 143 G HA3 0.793 4.755 3.960 0.002 0.000 0.311 143 G C -1.383 173.579 174.900 0.103 0.000 1.322 143 G CA -0.449 44.717 45.100 0.111 0.000 0.969 143 G HN 0.570 nan 8.290 nan 0.000 0.490 144 I N 1.284 121.884 120.570 0.050 0.000 2.534 144 I HA 0.591 4.762 4.170 0.002 0.000 0.288 144 I C -0.181 175.901 176.117 -0.057 0.000 1.077 144 I CA -0.443 60.869 61.300 0.019 0.000 1.051 144 I CB 2.299 40.283 38.000 -0.026 0.000 1.234 144 I HN 0.594 nan 8.210 nan 0.000 0.425 145 S N 3.603 119.323 115.700 0.034 0.000 2.724 145 S HA 0.299 4.770 4.470 0.002 0.000 0.278 145 S C 0.364 175.078 174.600 0.191 0.000 1.190 145 S CA -0.664 57.561 58.200 0.041 0.000 0.860 145 S CB 1.417 64.694 63.200 0.128 0.000 1.206 145 S HN 0.729 nan 8.310 nan 0.000 0.507 146 K N 0.422 120.948 120.400 0.210 0.000 2.283 146 K HA 0.015 4.336 4.320 0.002 0.000 0.202 146 K C 0.344 177.065 176.600 0.202 0.000 1.048 146 K CA 1.310 57.725 56.287 0.214 0.000 0.948 146 K CB -0.586 32.006 32.500 0.153 0.000 0.742 146 K HN 0.509 nan 8.250 nan 0.000 0.458 147 N N -0.783 118.072 118.700 0.258 0.000 2.774 147 N HA 0.168 4.910 4.740 0.002 0.000 0.264 147 N C -0.336 175.331 175.510 0.263 0.000 1.415 147 N CA -1.096 52.117 53.050 0.271 0.000 0.815 147 N CB 1.235 39.960 38.487 0.397 0.000 1.514 147 N HN -0.257 nan 8.380 nan 0.000 0.523 148 K N -0.453 120.071 120.400 0.207 0.000 2.032 148 K HA -0.100 4.221 4.320 0.002 0.000 0.209 148 K C 1.406 178.044 176.600 0.063 0.000 1.048 148 K CA 1.720 58.051 56.287 0.073 0.000 0.927 148 K CB -0.451 31.870 32.500 -0.299 0.000 0.712 148 K HN 0.348 nan 8.250 nan 0.000 0.441 149 V N 0.809 120.708 119.914 -0.025 0.000 2.255 149 V HA -0.255 3.866 4.120 0.002 0.000 0.247 149 V C 2.018 177.936 176.094 -0.294 0.000 1.051 149 V CA 1.891 64.022 62.300 -0.283 0.000 1.018 149 V CB -0.529 30.912 31.823 -0.637 0.000 0.641 149 V HN 0.202 nan 8.190 nan 0.000 0.445 150 F N 0.294 120.223 119.950 -0.035 0.000 2.365 150 F HA -0.022 4.505 4.527 0.001 0.000 0.300 150 F C 2.323 178.123 175.800 0.000 0.000 1.090 150 F CA 0.972 58.959 58.000 -0.022 0.000 1.408 150 F CB -0.640 38.358 39.000 -0.002 0.000 1.060 150 F HN 0.084 nan 8.300 nan 0.000 0.534 151 A N 0.265 123.194 122.820 0.181 0.000 1.877 151 A HA -0.244 4.077 4.320 0.002 0.000 0.216 151 A C 2.235 179.866 177.584 0.078 0.000 1.186 151 A CA 1.913 54.053 52.037 0.171 0.000 0.620 151 A CB -0.695 18.465 19.000 0.266 0.000 0.822 151 A HN 0.342 nan 8.150 nan 0.000 0.443 152 K N -0.348 119.950 120.400 -0.171 0.000 2.057 152 K HA -0.059 4.262 4.320 0.002 0.000 0.207 152 K C 1.805 178.317 176.600 -0.147 0.000 1.049 152 K CA 1.495 57.478 56.287 -0.507 0.000 0.931 152 K CB -0.309 31.717 32.500 -0.790 0.000 0.714 152 K HN 0.485 nan 8.250 nan 0.000 0.440 153 I N 1.046 121.550 120.570 -0.110 0.000 2.286 153 I HA -0.258 3.913 4.170 0.002 0.000 0.248 153 I C 2.444 178.582 176.117 0.035 0.000 1.115 153 I CA 1.034 62.302 61.300 -0.052 0.000 1.392 153 I CB -0.343 37.610 38.000 -0.079 0.000 1.065 153 I HN 0.299 nan 8.210 nan 0.000 0.418 154 A N 0.819 123.683 122.820 0.075 0.000 1.883 154 A HA -0.225 4.096 4.320 0.002 0.000 0.217 154 A C 2.545 180.180 177.584 0.085 0.000 1.186 154 A CA 2.068 54.156 52.037 0.086 0.000 0.624 154 A CB -0.892 18.162 19.000 0.090 0.000 0.822 154 A HN 0.435 nan 8.150 nan 0.000 0.444 155 A N -0.252 122.647 122.820 0.132 0.000 1.898 155 A HA -0.164 4.157 4.320 0.002 0.000 0.216 155 A C 1.743 179.391 177.584 0.107 0.000 1.181 155 A CA 1.838 53.960 52.037 0.141 0.000 0.620 155 A CB -0.633 18.537 19.000 0.283 0.000 0.819 155 A HN 0.452 nan 8.150 nan 0.000 0.442 156 D N -0.358 120.101 120.400 0.098 0.000 2.182 156 D HA -0.150 4.491 4.640 0.002 0.000 0.201 156 D C 1.890 178.223 176.300 0.054 0.000 0.986 156 D CA 1.380 55.420 54.000 0.067 0.000 0.847 156 D CB -0.266 40.553 40.800 0.030 0.000 0.942 156 D HN 0.528 nan 8.370 nan 0.000 0.467 157 M N -0.474 119.155 119.600 0.049 0.000 2.435 157 M HA 0.089 4.570 4.480 0.002 0.000 0.265 157 M C 1.957 178.278 176.300 0.036 0.000 1.104 157 M CA 0.587 55.910 55.300 0.040 0.000 1.140 157 M CB 0.310 32.933 32.600 0.039 0.000 1.372 157 M HN -0.068 nan 8.290 nan 0.000 0.456 158 A N 1.111 123.954 122.820 0.038 0.000 2.195 158 A HA 0.039 4.360 4.320 0.002 0.000 0.210 158 A C 0.836 178.427 177.584 0.012 0.000 1.165 158 A CA -0.049 52.002 52.037 0.024 0.000 0.806 158 A CB -0.309 18.705 19.000 0.024 0.000 0.847 158 A HN 0.469 nan 8.150 nan 0.000 0.482 159 K N 1.200 121.618 120.400 0.029 0.000 2.319 159 K HA 0.402 4.723 4.320 0.002 0.000 0.265 159 K C -2.593 173.996 176.600 -0.017 0.000 1.000 159 K CA -1.270 55.032 56.287 0.025 0.000 0.943 159 K CB 0.072 32.624 32.500 0.087 0.000 0.950 159 K HN 0.079 nan 8.250 nan 0.000 0.485 160 P HA 0.052 nan 4.420 nan 0.000 0.280 160 P C -0.698 176.544 177.300 -0.096 0.000 1.272 160 P CA -0.546 62.474 63.100 -0.134 0.000 0.819 160 P CB 0.475 31.897 31.700 -0.462 0.000 1.122 161 N N -1.131 117.541 118.700 -0.047 0.000 2.701 161 N HA -0.162 4.579 4.740 0.002 0.000 0.252 161 N C -0.026 175.455 175.510 -0.049 0.000 1.002 161 N CA 1.283 54.306 53.050 -0.044 0.000 0.758 161 N CB -1.301 37.161 38.487 -0.041 0.000 0.937 161 N HN 0.741 nan 8.380 nan 0.000 0.538 162 G N -0.559 108.215 108.800 -0.043 0.000 2.932 162 G HA2 0.792 4.753 3.960 0.002 0.000 0.283 162 G HA3 0.792 4.753 3.960 0.002 0.000 0.283 162 G C -0.859 174.011 174.900 -0.050 0.000 1.336 162 G CA -0.442 44.636 45.100 -0.036 0.000 1.056 162 G HN 0.503 nan 8.290 nan 0.000 0.522 163 I N -0.727 119.818 120.570 -0.041 0.000 2.710 163 I HA 0.643 4.814 4.170 0.002 0.000 0.290 163 I C -1.534 174.586 176.117 0.006 0.000 1.318 163 I CA -0.827 60.428 61.300 -0.075 0.000 1.045 163 I CB 2.125 39.994 38.000 -0.218 0.000 1.307 163 I HN 0.619 nan 8.210 nan 0.000 0.424 164 K N 6.258 126.672 120.400 0.022 0.000 2.546 164 K HA 0.712 5.033 4.320 0.002 0.000 0.264 164 K C -2.249 174.383 176.600 0.052 0.000 0.937 164 K CA -0.616 55.715 56.287 0.074 0.000 0.833 164 K CB 2.487 35.019 32.500 0.053 0.000 1.378 164 K HN 0.390 nan 8.250 nan 0.000 0.432 165 V N 4.472 124.415 119.914 0.049 0.000 2.513 165 V HA 0.499 4.620 4.120 0.002 0.000 0.299 165 V C -0.296 175.731 176.094 -0.110 0.000 1.035 165 V CA -0.759 61.497 62.300 -0.073 0.000 0.889 165 V CB 1.588 33.349 31.823 -0.103 0.000 0.988 165 V HN 0.683 nan 8.190 nan 0.000 0.440 166 I N 4.265 124.733 120.570 -0.169 0.000 2.428 166 I HA 0.278 4.449 4.170 0.002 0.000 0.279 166 I C -0.281 175.722 176.117 -0.189 0.000 1.040 166 I CA -0.568 60.663 61.300 -0.115 0.000 1.171 166 I CB 1.328 39.315 38.000 -0.021 0.000 1.312 166 I HN 0.817 nan 8.210 nan 0.000 0.470 167 D N 2.671 122.995 120.400 -0.126 0.000 2.360 167 D HA 0.043 4.684 4.640 0.002 0.000 0.242 167 D C 0.630 176.967 176.300 0.062 0.000 1.184 167 D CA -0.324 53.725 54.000 0.082 0.000 0.930 167 D CB 0.880 41.795 40.800 0.191 0.000 1.161 167 D HN 0.341 nan 8.370 nan 0.000 0.447 168 D N -0.552 119.931 120.400 0.139 0.000 2.172 168 D HA -0.252 4.389 4.640 0.002 0.000 0.196 168 D C 1.559 177.838 176.300 -0.034 0.000 0.999 168 D CA 1.674 55.682 54.000 0.014 0.000 0.856 168 D CB -0.119 40.697 40.800 0.026 0.000 0.934 168 D HN 0.760 nan 8.370 nan 0.000 0.453 169 E N 0.621 120.820 120.200 -0.002 0.000 2.077 169 E HA -0.266 4.085 4.350 0.002 0.000 0.193 169 E C 1.870 178.446 176.600 -0.039 0.000 0.989 169 E CA 1.079 57.469 56.400 -0.017 0.000 0.800 169 E CB 0.010 29.711 29.700 0.002 0.000 0.746 169 E HN 0.339 nan 8.360 nan 0.000 0.452 170 E N -0.352 119.820 120.200 -0.047 0.000 2.371 170 E HA -0.067 4.284 4.350 0.002 0.000 0.194 170 E C 1.965 178.496 176.600 -0.115 0.000 1.012 170 E CA 0.316 56.682 56.400 -0.057 0.000 0.860 170 E CB 0.418 30.094 29.700 -0.039 0.000 0.811 170 E HN 0.161 nan 8.360 nan 0.000 0.502 171 V N 1.677 121.467 119.914 -0.208 0.000 2.307 171 V HA -0.240 3.882 4.120 0.002 0.000 0.245 171 V C 2.185 178.106 176.094 -0.288 0.000 1.045 171 V CA 1.538 63.570 62.300 -0.447 0.000 1.024 171 V CB -0.326 31.142 31.823 -0.592 0.000 0.651 171 V HN 0.180 nan 8.190 nan 0.000 0.449 172 K N 0.278 120.578 120.400 -0.166 0.000 2.147 172 K HA -0.166 4.155 4.320 0.002 0.000 0.205 172 K C 2.132 178.702 176.600 -0.050 0.000 1.049 172 K CA 1.348 57.581 56.287 -0.090 0.000 0.936 172 K CB -0.503 31.961 32.500 -0.060 0.000 0.722 172 K HN 0.450 nan 8.250 nan 0.000 0.446 173 R N 1.128 121.600 120.500 -0.047 0.000 2.066 173 R HA -0.011 4.330 4.340 0.002 0.000 0.232 173 R C 2.378 178.679 176.300 0.002 0.000 1.131 173 R CA 0.903 56.992 56.100 -0.019 0.000 0.955 173 R CB -0.257 30.033 30.300 -0.017 0.000 0.851 173 R HN 0.064 nan 8.270 nan 0.000 0.432 174 L N 0.630 121.859 121.223 0.010 0.000 2.046 174 L HA -0.144 4.197 4.340 0.002 0.000 0.208 174 L C 2.418 179.342 176.870 0.089 0.000 1.077 174 L CA 1.105 55.987 54.840 0.070 0.000 0.747 174 L CB -0.345 41.804 42.059 0.151 0.000 0.896 174 L HN 0.284 nan 8.230 nan 0.000 0.432 175 I N -0.285 120.336 120.570 0.085 0.000 2.761 175 I HA -0.307 3.864 4.170 0.002 0.000 0.266 175 I C 2.618 178.762 176.117 0.045 0.000 1.239 175 I CA 1.193 62.547 61.300 0.090 0.000 1.451 175 I CB -0.216 37.821 38.000 0.061 0.000 1.096 175 I HN 0.298 nan 8.210 nan 0.000 0.465 176 R N 0.891 121.409 120.500 0.030 0.000 2.257 176 R HA -0.030 4.311 4.340 0.002 0.000 0.195 176 R C 2.002 178.312 176.300 0.018 0.000 0.921 176 R CA 0.659 56.770 56.100 0.018 0.000 1.069 176 R CB 0.260 30.565 30.300 0.009 0.000 1.115 176 R HN 0.431 nan 8.270 nan 0.000 0.571 177 E N -0.110 120.103 120.200 0.022 0.000 2.389 177 E HA 0.021 4.372 4.350 0.002 0.000 0.199 177 E C -0.044 176.569 176.600 0.022 0.000 0.978 177 E CA -0.298 56.113 56.400 0.018 0.000 0.912 177 E CB 0.083 29.793 29.700 0.016 0.000 0.907 177 E HN 0.050 nan 8.360 nan 0.000 0.494 178 L N 3.196 124.439 121.223 0.034 0.000 2.462 178 L HA 0.103 4.445 4.340 0.002 0.000 0.272 178 L C -0.287 176.590 176.870 0.012 0.000 1.166 178 L CA 0.113 54.971 54.840 0.030 0.000 0.880 178 L CB 0.763 42.853 42.059 0.052 0.000 1.142 178 L HN 0.040 nan 8.230 nan 0.000 0.473 179 D N 4.151 124.554 120.400 0.004 0.000 2.412 179 D HA -0.117 4.524 4.640 0.002 0.000 0.257 179 D C 1.410 177.702 176.300 -0.013 0.000 1.217 179 D CA 0.159 54.157 54.000 -0.003 0.000 0.897 179 D CB 0.535 41.333 40.800 -0.004 0.000 1.132 179 D HN 0.648 nan 8.370 nan 0.000 0.493 180 I N 4.879 125.441 120.570 -0.014 0.000 2.290 180 I HA -0.347 3.824 4.170 0.002 0.000 0.253 180 I C 2.070 178.172 176.117 -0.026 0.000 1.112 180 I CA 1.990 63.276 61.300 -0.023 0.000 1.377 180 I CB -0.028 37.963 38.000 -0.016 0.000 1.060 180 I HN 0.547 nan 8.210 nan 0.000 0.428 181 A N -0.769 122.039 122.820 -0.020 0.000 2.070 181 A HA -0.182 4.139 4.320 0.002 0.000 0.220 181 A C 1.796 179.364 177.584 -0.028 0.000 1.159 181 A CA 1.776 53.801 52.037 -0.021 0.000 0.656 181 A CB -0.631 18.359 19.000 -0.017 0.000 0.800 181 A HN 0.508 nan 8.150 nan 0.000 0.453 182 D N -0.303 120.079 120.400 -0.031 0.000 2.336 182 D HA 0.114 4.755 4.640 0.002 0.000 0.229 182 D C -0.062 176.197 176.300 -0.068 0.000 1.061 182 D CA 0.232 54.209 54.000 -0.039 0.000 0.875 182 D CB 0.196 40.980 40.800 -0.027 0.000 0.904 182 D HN 0.155 nan 8.370 nan 0.000 0.525 183 V N 2.749 122.618 119.914 -0.075 0.000 2.455 183 V HA 0.125 4.246 4.120 0.002 0.000 0.273 183 V C -1.989 174.062 176.094 -0.071 0.000 1.045 183 V CA -1.509 60.724 62.300 -0.112 0.000 0.976 183 V CB 1.163 32.918 31.823 -0.113 0.000 0.993 183 V HN -0.125 nan 8.190 nan 0.000 0.475 184 P HA 0.167 nan 4.420 nan 0.000 0.264 184 P C 0.943 178.212 177.300 -0.052 0.000 1.183 184 P CA 1.484 64.535 63.100 -0.081 0.000 0.763 184 P CB 0.516 32.144 31.700 -0.120 0.000 0.807 185 G N 2.527 111.275 108.800 -0.087 0.000 2.175 185 G HA2 -0.182 3.779 3.960 0.002 0.000 0.244 185 G HA3 -0.182 3.779 3.960 0.002 0.000 0.244 185 G C 0.004 174.859 174.900 -0.075 0.000 0.982 185 G CA -0.522 44.498 45.100 -0.134 0.000 0.641 185 G HN 0.469 nan 8.290 nan 0.000 0.527 186 I N 2.540 123.090 120.570 -0.034 0.000 2.388 186 I HA 0.530 4.701 4.170 0.002 0.000 0.281 186 I C 1.188 177.287 176.117 -0.030 0.000 1.046 186 I CA -0.433 60.855 61.300 -0.020 0.000 1.187 186 I CB 0.227 38.225 38.000 -0.002 0.000 1.351 186 I HN 0.160 nan 8.210 nan 0.000 0.472 187 G N 4.548 113.328 108.800 -0.034 0.000 2.532 187 G HA2 0.182 4.143 3.960 0.002 0.000 0.291 187 G HA3 0.182 4.143 3.960 0.002 0.000 0.291 187 G C 0.869 175.754 174.900 -0.026 0.000 1.349 187 G CA -0.357 44.724 45.100 -0.032 0.000 1.038 187 G HN 0.497 nan 8.290 nan 0.000 0.518 188 N N -0.613 118.073 118.700 -0.024 0.000 2.104 188 N HA -0.106 4.635 4.740 0.002 0.000 0.190 188 N C 2.243 177.741 175.510 -0.020 0.000 1.024 188 N CA 0.852 53.890 53.050 -0.021 0.000 0.853 188 N CB -0.123 38.353 38.487 -0.019 0.000 1.008 188 N HN 0.458 nan 8.380 nan 0.000 0.424 189 I N 0.647 121.204 120.570 -0.022 0.000 2.252 189 I HA -0.196 3.975 4.170 0.002 0.000 0.245 189 I C 1.817 177.921 176.117 -0.022 0.000 1.102 189 I CA 1.056 62.342 61.300 -0.022 0.000 1.385 189 I CB -0.393 37.593 38.000 -0.024 0.000 1.064 189 I HN 0.096 nan 8.210 nan 0.000 0.414 190 T N 0.630 115.170 114.554 -0.023 0.000 2.896 190 T HA 0.012 4.363 4.350 0.002 0.000 0.263 190 T C 2.073 176.763 174.700 -0.016 0.000 1.050 190 T CA 1.098 63.185 62.100 -0.020 0.000 1.140 190 T CB -0.147 68.709 68.868 -0.020 0.000 0.877 190 T HN 0.424 nan 8.240 nan 0.000 0.457 191 A N 1.536 124.346 122.820 -0.016 0.000 1.940 191 A HA -0.159 4.162 4.320 0.002 0.000 0.219 191 A C 2.194 179.770 177.584 -0.013 0.000 1.176 191 A CA 1.843 53.872 52.037 -0.014 0.000 0.631 191 A CB -0.562 18.429 19.000 -0.015 0.000 0.814 191 A HN 0.585 nan 8.150 nan 0.000 0.446 192 E N 0.024 120.215 120.200 -0.015 0.000 2.031 192 E HA -0.225 4.126 4.350 0.002 0.000 0.193 192 E C 1.944 178.535 176.600 -0.015 0.000 0.994 192 E CA 1.518 57.910 56.400 -0.014 0.000 0.800 192 E CB -0.129 29.562 29.700 -0.015 0.000 0.752 192 E HN 0.630 nan 8.360 nan 0.000 0.447 193 K N 0.218 120.608 120.400 -0.017 0.000 2.152 193 K HA -0.144 4.177 4.320 0.002 0.000 0.206 193 K C 2.237 178.827 176.600 -0.018 0.000 1.048 193 K CA 1.067 57.343 56.287 -0.019 0.000 0.933 193 K CB -0.126 32.360 32.500 -0.023 0.000 0.721 193 K HN 0.233 nan 8.250 nan 0.000 0.447 194 L N 0.929 122.143 121.223 -0.015 0.000 2.141 194 L HA -0.152 4.190 4.340 0.002 0.000 0.209 194 L C 2.255 179.118 176.870 -0.011 0.000 1.094 194 L CA 1.151 55.984 54.840 -0.012 0.000 0.763 194 L CB -0.247 41.807 42.059 -0.009 0.000 0.908 194 L HN 0.141 nan 8.230 nan 0.000 0.437 195 K N 0.370 120.764 120.400 -0.011 0.000 2.057 195 K HA -0.143 4.178 4.320 0.002 0.000 0.206 195 K C 2.031 178.626 176.600 -0.009 0.000 1.050 195 K CA 1.112 57.394 56.287 -0.009 0.000 0.935 195 K CB -0.030 32.465 32.500 -0.009 0.000 0.715 195 K HN 0.245 nan 8.250 nan 0.000 0.439 196 K N 0.775 121.169 120.400 -0.011 0.000 2.280 196 K HA -0.082 4.239 4.320 0.002 0.000 0.202 196 K C 1.696 178.289 176.600 -0.011 0.000 1.047 196 K CA 0.831 57.112 56.287 -0.011 0.000 0.942 196 K CB -0.010 32.483 32.500 -0.013 0.000 0.739 196 K HN 0.143 nan 8.250 nan 0.000 0.457 197 L N -0.601 120.614 121.223 -0.012 0.000 2.592 197 L HA 0.115 4.456 4.340 0.002 0.000 0.227 197 L C 1.248 178.113 176.870 -0.008 0.000 1.127 197 L CA 0.293 55.126 54.840 -0.012 0.000 0.884 197 L CB 0.106 42.156 42.059 -0.016 0.000 1.065 197 L HN 0.421 nan 8.230 nan 0.000 0.457 198 G N 0.838 109.634 108.800 -0.007 0.000 2.205 198 G HA2 -0.294 3.667 3.960 0.002 0.000 0.261 198 G HA3 -0.294 3.667 3.960 0.002 0.000 0.261 198 G C 0.365 175.264 174.900 -0.003 0.000 0.980 198 G CA -0.201 44.896 45.100 -0.004 0.000 0.632 198 G HN 0.286 nan 8.290 nan 0.000 0.533 199 I N 1.653 122.221 120.570 -0.004 0.000 2.421 199 I HA 0.143 4.314 4.170 0.002 0.000 0.291 199 I C 1.161 177.276 176.117 -0.003 0.000 1.089 199 I CA 0.019 61.318 61.300 -0.002 0.000 1.354 199 I CB 0.580 38.578 38.000 -0.002 0.000 1.413 199 I HN 0.125 nan 8.210 nan 0.000 0.513 200 N N 4.868 123.567 118.700 -0.002 0.000 2.332 200 N HA 0.116 4.857 4.740 0.002 0.000 0.190 200 N C 0.011 175.520 175.510 -0.002 0.000 1.117 200 N CA 0.338 53.387 53.050 -0.003 0.000 0.883 200 N CB 0.843 39.329 38.487 -0.002 0.000 1.089 200 N HN 0.468 nan 8.380 nan 0.000 0.480 201 K N 0.482 120.882 120.400 -0.000 0.000 2.444 201 K HA 0.316 4.637 4.320 0.002 0.000 0.252 201 K C 1.096 177.697 176.600 0.001 0.000 0.993 201 K CA -0.661 55.627 56.287 0.002 0.000 0.847 201 K CB 1.430 33.934 32.500 0.007 0.000 1.340 201 K HN -0.168 nan 8.250 nan 0.000 0.446 202 L N 0.820 122.044 121.223 0.001 0.000 1.990 202 L HA -0.248 4.093 4.340 0.002 0.000 0.213 202 L C 2.380 179.253 176.870 0.005 0.000 1.072 202 L CA 1.491 56.328 54.840 -0.005 0.000 0.755 202 L CB -0.446 41.617 42.059 0.006 0.000 0.889 202 L HN 0.496 nan 8.230 nan 0.000 0.432 203 V N 0.449 120.371 119.914 0.013 0.000 2.278 203 V HA -0.383 3.739 4.120 0.002 0.000 0.251 203 V C 1.978 178.079 176.094 0.012 0.000 1.062 203 V CA 2.619 64.927 62.300 0.014 0.000 1.038 203 V CB -0.452 31.379 31.823 0.013 0.000 0.646 203 V HN 0.527 nan 8.190 nan 0.000 0.447 204 D N 0.250 120.656 120.400 0.010 0.000 2.203 204 D HA -0.188 4.454 4.640 0.002 0.000 0.199 204 D C 2.276 178.584 176.300 0.014 0.000 0.997 204 D CA 1.965 55.971 54.000 0.010 0.000 0.863 204 D CB -0.651 40.153 40.800 0.006 0.000 0.928 204 D HN 0.774 nan 8.370 nan 0.000 0.458 205 T N -1.728 112.836 114.554 0.015 0.000 2.977 205 T HA -0.081 4.270 4.350 0.002 0.000 0.271 205 T C 1.994 176.717 174.700 0.039 0.000 1.105 205 T CA 0.541 62.657 62.100 0.025 0.000 1.116 205 T CB -0.393 68.490 68.868 0.026 0.000 0.878 205 T HN 0.198 nan 8.240 nan 0.000 0.509 206 L N 1.708 122.950 121.223 0.031 0.000 2.270 206 L HA 0.101 4.442 4.340 0.002 0.000 0.210 206 L C 2.619 179.508 176.870 0.032 0.000 1.104 206 L CA 1.024 55.885 54.840 0.034 0.000 0.804 206 L CB -0.444 41.629 42.059 0.024 0.000 0.937 206 L HN 0.400 nan 8.230 nan 0.000 0.450 207 S N -0.525 115.190 115.700 0.025 0.000 2.803 207 S HA 0.295 4.766 4.470 0.002 0.000 0.228 207 S C 0.326 174.940 174.600 0.023 0.000 0.953 207 S CA -0.241 57.972 58.200 0.021 0.000 0.983 207 S CB -0.628 62.580 63.200 0.014 0.000 0.784 207 S HN 0.219 nan 8.310 nan 0.000 0.498 208 I N 1.100 121.690 120.570 0.033 0.000 2.619 208 I HA 0.279 4.450 4.170 0.002 0.000 0.292 208 I C -0.502 175.648 176.117 0.054 0.000 1.100 208 I CA -0.691 60.628 61.300 0.031 0.000 1.043 208 I CB 2.181 40.193 38.000 0.018 0.000 1.239 208 I HN 0.085 nan 8.210 nan 0.000 0.420 209 E N 5.098 125.327 120.200 0.049 0.000 2.292 209 E HA -0.053 4.298 4.350 0.002 0.000 0.265 209 E C 0.714 177.374 176.600 0.099 0.000 1.093 209 E CA 0.172 56.620 56.400 0.079 0.000 0.922 209 E CB 0.538 30.271 29.700 0.054 0.000 1.001 209 E HN 0.497 nan 8.360 nan 0.000 0.444 210 F N 4.810 124.763 119.950 0.005 0.000 2.127 210 F HA -0.346 4.180 4.527 -0.001 0.000 0.299 210 F C 1.392 177.196 175.800 0.007 0.000 1.068 210 F CA 2.110 60.114 58.000 0.007 0.000 1.263 210 F CB 0.206 39.211 39.000 0.009 0.000 1.016 210 F HN 0.459 nan 8.300 nan 0.000 0.491 211 D N -0.066 120.318 120.400 -0.025 0.000 2.218 211 D HA -0.179 4.462 4.640 0.002 0.000 0.204 211 D C 2.095 178.294 176.300 -0.168 0.000 0.976 211 D CA 1.309 55.233 54.000 -0.127 0.000 0.853 211 D CB -0.216 40.596 40.800 0.019 0.000 0.939 211 D HN 0.275 nan 8.370 nan 0.000 0.481 212 K N 0.671 121.001 120.400 -0.116 0.000 2.167 212 K HA -0.030 4.291 4.320 0.002 0.000 0.203 212 K C 1.886 178.401 176.600 -0.141 0.000 1.052 212 K CA 0.220 56.448 56.287 -0.097 0.000 0.956 212 K CB -0.333 32.136 32.500 -0.051 0.000 0.735 212 K HN -0.011 nan 8.250 nan 0.000 0.451 213 L N 1.404 122.508 121.223 -0.198 0.000 2.027 213 L HA -0.050 4.292 4.340 0.002 0.000 0.206 213 L C 2.200 178.890 176.870 -0.300 0.000 1.074 213 L CA 1.861 56.573 54.840 -0.213 0.000 0.745 213 L CB -0.588 41.357 42.059 -0.190 0.000 0.898 213 L HN 0.205 nan 8.230 nan 0.000 0.433 214 K N -0.921 119.154 120.400 -0.542 0.000 2.103 214 K HA -0.145 4.176 4.320 0.002 0.000 0.207 214 K C 1.906 178.368 176.600 -0.231 0.000 1.048 214 K CA 1.459 57.465 56.287 -0.467 0.000 0.930 214 K CB -0.526 31.595 32.500 -0.632 0.000 0.716 214 K HN 0.467 nan 8.250 nan 0.000 0.444 215 G N 1.157 109.840 108.800 -0.194 0.000 2.408 215 G HA2 -0.251 3.710 3.960 0.002 0.000 0.217 215 G HA3 -0.251 3.710 3.960 0.002 0.000 0.217 215 G C 1.391 176.238 174.900 -0.088 0.000 1.150 215 G CA 0.854 45.886 45.100 -0.113 0.000 0.776 215 G HN 0.342 nan 8.290 nan 0.000 0.542 216 M N 0.652 120.197 119.600 -0.093 0.000 2.160 216 M HA 0.246 4.727 4.480 0.002 0.000 0.264 216 M C 2.035 178.299 176.300 -0.060 0.000 1.073 216 M CA 1.320 56.580 55.300 -0.067 0.000 1.142 216 M CB -0.002 32.562 32.600 -0.059 0.000 1.358 216 M HN 0.327 nan 8.290 nan 0.000 0.422 217 I N -2.810 117.718 120.570 -0.070 0.000 4.009 217 I HA 0.559 4.730 4.170 0.002 0.000 0.331 217 I C 0.430 176.517 176.117 -0.050 0.000 1.462 217 I CA -0.109 61.160 61.300 -0.051 0.000 1.117 217 I CB -0.312 37.668 38.000 -0.033 0.000 1.091 217 I HN 0.346 nan 8.210 nan 0.000 0.410 218 G N 2.325 111.083 108.800 -0.070 0.000 2.690 218 G HA2 -0.241 3.720 3.960 0.002 0.000 0.686 218 G HA3 -0.241 3.720 3.960 0.002 0.000 0.686 218 G C 0.112 174.980 174.900 -0.053 0.000 1.277 218 G CA 0.181 45.248 45.100 -0.055 0.000 0.799 218 G HN 0.557 nan 8.290 nan 0.000 0.613 219 E N 0.553 120.743 120.200 -0.017 0.000 2.047 219 E HA 0.002 4.353 4.350 0.002 0.000 0.191 219 E C 2.805 179.485 176.600 0.133 0.000 0.987 219 E CA 2.009 58.450 56.400 0.069 0.000 0.799 219 E CB -0.260 29.515 29.700 0.125 0.000 0.752 219 E HN 1.238 nan 8.360 nan 0.000 0.449 220 A N 1.615 124.484 122.820 0.082 0.000 1.873 220 A HA -0.217 4.104 4.320 0.002 0.000 0.218 220 A C 2.187 179.835 177.584 0.107 0.000 1.193 220 A CA 1.767 53.853 52.037 0.081 0.000 0.629 220 A CB -0.510 18.503 19.000 0.023 0.000 0.826 220 A HN 0.106 nan 8.150 nan 0.000 0.447 221 K N -0.413 120.027 120.400 0.066 0.000 2.148 221 K HA -0.027 4.294 4.320 0.002 0.000 0.204 221 K C 2.265 178.968 176.600 0.171 0.000 1.050 221 K CA 1.163 57.508 56.287 0.097 0.000 0.942 221 K CB -0.534 31.984 32.500 0.031 0.000 0.724 221 K HN 0.478 nan 8.250 nan 0.000 0.446 222 A N 1.719 124.619 122.820 0.133 0.000 1.841 222 A HA -0.163 4.158 4.320 0.002 0.000 0.214 222 A C 2.065 179.830 177.584 0.301 0.000 1.195 222 A CA 1.500 53.636 52.037 0.166 0.000 0.611 222 A CB -0.334 18.681 19.000 0.025 0.000 0.835 222 A HN 0.223 nan 8.150 nan 0.000 0.443 223 K N -1.630 118.984 120.400 0.356 0.000 2.103 223 K HA -0.187 4.134 4.320 0.002 0.000 0.207 223 K C 1.948 178.682 176.600 0.223 0.000 1.048 223 K CA 1.716 58.160 56.287 0.261 0.000 0.930 223 K CB -0.403 32.214 32.500 0.196 0.000 0.716 223 K HN 0.629 nan 8.250 nan 0.000 0.444 224 Y N 1.856 122.221 120.300 0.108 0.000 2.089 224 Y HA -0.229 4.323 4.550 0.003 0.000 0.282 224 Y C 1.826 177.753 175.900 0.046 0.000 1.139 224 Y CA 1.484 59.635 58.100 0.085 0.000 1.123 224 Y CB -0.451 38.026 38.460 0.029 0.000 0.980 224 Y HN -0.097 nan 8.280 nan 0.000 0.493 225 L N -0.253 120.944 121.223 -0.044 0.000 2.046 225 L HA -0.241 4.100 4.340 0.002 0.000 0.208 225 L C 2.536 179.354 176.870 -0.087 0.000 1.077 225 L CA 1.602 56.339 54.840 -0.171 0.000 0.747 225 L CB -0.630 41.421 42.059 -0.014 0.000 0.896 225 L HN 0.309 nan 8.230 nan 0.000 0.432 226 I N -0.180 120.405 120.570 0.025 0.000 2.226 226 I HA -0.299 3.872 4.170 0.002 0.000 0.245 226 I C 2.736 178.866 176.117 0.022 0.000 1.100 226 I CA 1.677 63.005 61.300 0.046 0.000 1.374 226 I CB -0.305 37.758 38.000 0.104 0.000 1.057 226 I HN 0.356 nan 8.210 nan 0.000 0.413 227 S N 0.804 116.522 115.700 0.029 0.000 2.423 227 S HA -0.071 4.400 4.470 0.002 0.000 0.231 227 S C 1.936 176.573 174.600 0.063 0.000 1.014 227 S CA 0.747 58.982 58.200 0.058 0.000 0.965 227 S CB -0.642 62.630 63.200 0.120 0.000 0.785 227 S HN 0.405 nan 8.310 nan 0.000 0.495 228 L N 0.881 122.080 121.223 -0.041 0.000 2.179 228 L HA 0.107 4.448 4.340 0.002 0.000 0.208 228 L C 3.061 179.958 176.870 0.046 0.000 1.096 228 L CA 0.965 55.783 54.840 -0.036 0.000 0.779 228 L CB -0.636 41.226 42.059 -0.328 0.000 0.922 228 L HN 0.457 nan 8.230 nan 0.000 0.443 229 A N 0.078 122.900 122.820 0.004 0.000 1.929 229 A HA -0.141 4.180 4.320 0.002 0.000 0.216 229 A C 2.273 179.876 177.584 0.031 0.000 1.176 229 A CA 1.086 53.137 52.037 0.024 0.000 0.628 229 A CB -0.330 18.677 19.000 0.011 0.000 0.816 229 A HN 0.304 nan 8.150 nan 0.000 0.444 230 R N -0.982 119.536 120.500 0.029 0.000 2.307 230 R HA -0.009 4.332 4.340 0.002 0.000 0.199 230 R C -0.043 176.275 176.300 0.030 0.000 1.000 230 R CA 0.623 56.738 56.100 0.024 0.000 1.023 230 R CB -0.030 30.280 30.300 0.018 0.000 0.908 230 R HN 0.503 nan 8.270 nan 0.000 0.473 231 D N 1.294 121.727 120.400 0.055 0.000 2.775 231 D HA -0.142 4.499 4.640 0.002 0.000 0.235 231 D C -0.451 175.889 176.300 0.066 0.000 1.120 231 D CA 0.974 55.012 54.000 0.064 0.000 0.708 231 D CB -0.761 40.045 40.800 0.010 0.000 1.084 231 D HN 0.577 nan 8.370 nan 0.000 0.434 232 E N -0.370 119.879 120.200 0.081 0.000 2.693 232 E HA 0.007 4.358 4.350 0.002 0.000 0.214 232 E C 0.265 176.904 176.600 0.065 0.000 0.990 232 E CA -0.609 55.823 56.400 0.052 0.000 1.047 232 E CB 0.241 29.954 29.700 0.022 0.000 1.039 232 E HN 0.422 nan 8.360 nan 0.000 0.475 233 Y N 2.378 122.691 120.300 0.022 0.000 2.480 233 Y HA 0.202 4.753 4.550 0.001 0.000 0.341 233 Y C -0.084 175.838 175.900 0.037 0.000 1.031 233 Y CA -0.017 58.095 58.100 0.020 0.000 1.295 233 Y CB 0.411 38.871 38.460 0.001 0.000 1.162 233 Y HN -0.130 nan 8.280 nan 0.000 0.523 234 N N 4.557 122.920 118.700 -0.563 0.000 2.651 234 N HA 0.063 4.804 4.740 0.002 0.000 0.277 234 N C -1.516 173.732 175.510 -0.436 0.000 1.787 234 N CA -0.246 52.580 53.050 -0.373 0.000 0.818 234 N CB 0.162 38.561 38.487 -0.146 0.000 1.316 234 N HN 0.603 nan 8.380 nan 0.000 0.503 235 E N 1.387 121.144 120.200 -0.738 0.000 2.344 235 E HA 0.216 4.567 4.350 0.002 0.000 0.270 235 E C -1.975 174.503 176.600 -0.202 0.000 1.021 235 E CA -1.253 54.907 56.400 -0.400 0.000 0.887 235 E CB 0.689 30.189 29.700 -0.333 0.000 0.997 235 E HN 0.377 nan 8.360 nan 0.000 0.429 236 P HA 0.214 nan 4.420 nan 0.000 0.274 236 P C -0.252 177.012 177.300 -0.061 0.000 1.256 236 P CA -0.547 62.511 63.100 -0.071 0.000 0.795 236 P CB 0.753 32.422 31.700 -0.052 0.000 1.038 237 I N 1.308 121.862 120.570 -0.025 0.000 2.322 237 I HA 0.274 4.445 4.170 0.002 0.000 0.292 237 I C 1.184 177.306 176.117 0.008 0.000 1.060 237 I CA 0.136 61.432 61.300 -0.007 0.000 1.309 237 I CB -0.256 37.773 38.000 0.049 0.000 1.415 237 I HN 0.257 nan 8.210 nan 0.000 0.492 238 R N 4.018 124.520 120.500 0.003 0.000 2.637 238 R HA 0.525 4.866 4.340 0.002 0.000 0.291 238 R C -0.777 175.541 176.300 0.031 0.000 0.963 238 R CA -0.576 55.532 56.100 0.013 0.000 0.901 238 R CB 1.351 31.650 30.300 -0.002 0.000 1.160 238 R HN 0.548 nan 8.270 nan 0.000 0.457 239 T N 4.285 118.860 114.554 0.034 0.000 2.799 239 T HA 0.176 4.527 4.350 0.002 0.000 0.296 239 T C 0.095 174.816 174.700 0.036 0.000 0.947 239 T CA 0.156 62.281 62.100 0.042 0.000 1.141 239 T CB 0.222 69.113 68.868 0.039 0.000 0.891 239 T HN 0.354 nan 8.240 nan 0.000 0.533 240 R N 2.181 122.706 120.500 0.041 0.000 2.407 240 R HA 0.637 4.978 4.340 0.002 0.000 0.303 240 R C -0.825 175.500 176.300 0.042 0.000 0.981 240 R CA -0.606 55.516 56.100 0.035 0.000 0.905 240 R CB 1.247 31.567 30.300 0.034 0.000 1.099 240 R HN 0.390 nan 8.270 nan 0.000 0.459 241 V N 3.340 123.278 119.914 0.040 0.000 2.715 241 V HA 0.405 4.526 4.120 0.002 0.000 0.310 241 V C 0.247 176.379 176.094 0.063 0.000 1.054 241 V CA -1.165 61.168 62.300 0.056 0.000 0.928 241 V CB 1.793 33.652 31.823 0.061 0.000 1.007 241 V HN 0.677 nan 8.190 nan 0.000 0.437 242 R N 2.322 122.881 120.500 0.099 0.000 2.523 242 R HA 0.058 4.399 4.340 0.002 0.000 0.281 242 R C 0.552 176.913 176.300 0.102 0.000 0.969 242 R CA 0.476 56.656 56.100 0.133 0.000 1.093 242 R CB 0.226 30.659 30.300 0.223 0.000 0.917 242 R HN 0.679 nan 8.270 nan 0.000 0.408 243 K N 0.096 120.484 120.400 -0.021 0.000 2.402 243 K HA 0.088 4.409 4.320 0.002 0.000 0.203 243 K C 0.319 176.667 176.600 -0.420 0.000 1.077 243 K CA 0.099 56.245 56.287 -0.235 0.000 1.051 243 K CB 0.865 33.270 32.500 -0.158 0.000 0.907 243 K HN 0.454 nan 8.250 nan 0.000 0.554 244 S N 0.504 116.132 115.700 -0.120 0.000 2.550 244 S HA 0.611 5.082 4.470 0.002 0.000 0.270 244 S C -1.786 172.957 174.600 0.239 0.000 1.145 244 S CA -0.721 57.480 58.200 0.002 0.000 0.852 244 S CB 1.241 64.413 63.200 -0.046 0.000 1.119 244 S HN 0.106 nan 8.310 nan 0.000 0.465 245 I N 2.468 123.236 120.570 0.330 0.000 2.610 245 I HA 0.666 4.837 4.170 0.002 0.000 0.289 245 I C 0.189 176.441 176.117 0.224 0.000 1.163 245 I CA -0.383 61.072 61.300 0.257 0.000 1.044 245 I CB 2.120 40.263 38.000 0.239 0.000 1.251 245 I HN 0.895 nan 8.210 nan 0.000 0.424 246 G N 4.380 113.267 108.800 0.145 0.000 2.606 246 G HA2 0.779 4.740 3.960 0.002 0.000 0.300 246 G HA3 0.779 4.740 3.960 0.002 0.000 0.300 246 G C -2.005 172.950 174.900 0.091 0.000 1.360 246 G CA -0.715 44.451 45.100 0.109 0.000 0.783 246 G HN 0.594 nan 8.290 nan 0.000 0.484 247 R N -1.097 119.444 120.500 0.069 0.000 2.629 247 R HA 0.694 5.035 4.340 0.002 0.000 0.266 247 R C -1.948 174.379 176.300 0.045 0.000 1.051 247 R CA -0.626 55.516 56.100 0.069 0.000 0.895 247 R CB 1.512 31.871 30.300 0.099 0.000 1.246 247 R HN 0.513 nan 8.270 nan 0.000 0.459 248 I N 4.897 125.490 120.570 0.037 0.000 2.569 248 I HA 0.468 4.639 4.170 0.002 0.000 0.290 248 I C -0.352 175.776 176.117 0.018 0.000 1.088 248 I CA -1.157 60.154 61.300 0.018 0.000 1.047 248 I CB 2.142 40.142 38.000 0.000 0.000 1.237 248 I HN 0.539 nan 8.210 nan 0.000 0.421 249 V N 1.410 121.329 119.914 0.008 0.000 3.103 249 V HA 0.695 4.816 4.120 0.002 0.000 0.318 249 V C -0.143 175.897 176.094 -0.090 0.000 1.114 249 V CA -0.455 61.844 62.300 -0.002 0.000 1.020 249 V CB 1.783 33.646 31.823 0.067 0.000 1.085 249 V HN 0.674 nan 8.190 nan 0.000 0.446 250 T N 2.938 117.424 114.554 -0.114 0.000 2.895 250 T HA 0.634 4.985 4.350 0.002 0.000 0.283 250 T C -0.175 174.298 174.700 -0.377 0.000 1.014 250 T CA -0.383 61.604 62.100 -0.189 0.000 1.037 250 T CB 1.266 70.071 68.868 -0.105 0.000 1.006 250 T HN 0.689 nan 8.240 nan 0.000 0.468 251 M N 1.989 121.285 119.600 -0.506 0.000 2.359 251 M HA 0.370 4.851 4.480 0.002 0.000 0.322 251 M C 1.391 177.558 176.300 -0.222 0.000 1.166 251 M CA -0.776 54.060 55.300 -0.774 0.000 1.067 251 M CB 0.999 33.156 32.600 -0.739 0.000 1.523 251 M HN 0.444 nan 8.290 nan 0.000 0.467 252 K N 1.221 121.632 120.400 0.019 0.000 2.152 252 K HA -0.102 4.219 4.320 0.002 0.000 0.206 252 K C -0.033 176.600 176.600 0.056 0.000 1.048 252 K CA 1.432 57.776 56.287 0.095 0.000 0.933 252 K CB 0.166 32.773 32.500 0.179 0.000 0.721 252 K HN 0.674 nan 8.250 nan 0.000 0.447 253 R N -1.008 119.513 120.500 0.034 0.000 2.634 253 R HA 0.275 4.616 4.340 0.002 0.000 0.263 253 R C -1.385 174.917 176.300 0.004 0.000 1.060 253 R CA -0.998 55.121 56.100 0.032 0.000 0.898 253 R CB 0.274 30.606 30.300 0.054 0.000 1.253 253 R HN -0.207 nan 8.270 nan 0.000 0.461 254 N N 0.768 119.468 118.700 0.001 0.000 2.344 254 N HA 0.266 5.007 4.740 0.002 0.000 0.236 254 N C -0.430 175.082 175.510 0.003 0.000 1.279 254 N CA 0.284 53.327 53.050 -0.011 0.000 0.882 254 N CB 0.648 39.133 38.487 -0.002 0.000 1.110 254 N HN 0.700 nan 8.380 nan 0.000 0.436 255 S N -0.967 114.733 115.700 -0.001 0.000 2.643 255 S HA 0.490 4.961 4.470 0.002 0.000 0.266 255 S C -1.033 173.571 174.600 0.007 0.000 1.130 255 S CA -0.859 57.348 58.200 0.012 0.000 0.817 255 S CB 0.887 64.106 63.200 0.031 0.000 1.107 255 S HN 0.633 nan 8.310 nan 0.000 0.471 256 R N 0.540 121.048 120.500 0.012 0.000 2.538 256 R HA 0.242 4.583 4.340 0.002 0.000 0.372 256 R C -0.301 176.007 176.300 0.013 0.000 0.950 256 R CA -0.421 55.685 56.100 0.009 0.000 1.168 256 R CB 0.256 30.561 30.300 0.008 0.000 1.542 256 R HN 0.553 nan 8.270 nan 0.000 0.536 257 N N 2.510 121.222 118.700 0.019 0.000 2.402 257 N HA -0.021 4.721 4.740 0.002 0.000 0.252 257 N C 1.081 176.601 175.510 0.018 0.000 1.118 257 N CA -0.009 53.053 53.050 0.020 0.000 0.945 257 N CB 1.248 39.750 38.487 0.025 0.000 1.147 257 N HN 0.069 nan 8.380 nan 0.000 0.495 258 L N 4.594 125.826 121.223 0.014 0.000 2.051 258 L HA -0.166 4.175 4.340 0.002 0.000 0.214 258 L C 1.731 178.601 176.870 -0.001 0.000 1.076 258 L CA 1.935 56.780 54.840 0.007 0.000 0.758 258 L CB -0.274 41.796 42.059 0.018 0.000 0.890 258 L HN 0.534 nan 8.230 nan 0.000 0.433 259 E N -0.332 119.875 120.200 0.012 0.000 2.150 259 E HA -0.237 4.114 4.350 0.002 0.000 0.193 259 E C 2.095 178.696 176.600 0.003 0.000 0.985 259 E CA 1.268 57.675 56.400 0.012 0.000 0.814 259 E CB -0.100 29.614 29.700 0.024 0.000 0.752 259 E HN 0.751 nan 8.360 nan 0.000 0.466 260 E N 0.164 120.375 120.200 0.018 0.000 2.285 260 E HA -0.040 4.311 4.350 0.002 0.000 0.194 260 E C 1.914 178.563 176.600 0.081 0.000 0.997 260 E CA 0.232 56.656 56.400 0.039 0.000 0.845 260 E CB 0.169 29.905 29.700 0.058 0.000 0.782 260 E HN 0.189 nan 8.360 nan 0.000 0.491 261 I N 0.379 120.983 120.570 0.056 0.000 2.494 261 I HA -0.131 4.040 4.170 0.002 0.000 0.250 261 I C 2.226 178.330 176.117 -0.022 0.000 1.112 261 I CA 0.311 61.666 61.300 0.093 0.000 1.438 261 I CB -0.103 37.914 38.000 0.027 0.000 1.111 261 I HN -0.046 nan 8.210 nan 0.000 0.431 262 K N 0.949 121.236 120.400 -0.189 0.000 2.071 262 K HA -0.244 4.077 4.320 0.002 0.000 0.217 262 K C -0.440 175.751 176.600 -0.681 0.000 1.054 262 K CA 2.207 58.148 56.287 -0.576 0.000 0.937 262 K CB -1.567 30.615 32.500 -0.530 0.000 0.719 262 K HN 0.249 nan 8.250 nan 0.000 0.454 263 P HA -0.192 nan 4.420 nan 0.000 0.215 263 P C 1.058 178.289 177.300 -0.115 0.000 1.163 263 P CA 1.495 64.498 63.100 -0.163 0.000 0.894 263 P CB -0.098 31.450 31.700 -0.253 0.000 0.791 264 Y N -1.227 119.032 120.300 -0.069 0.000 2.181 264 Y HA -0.149 4.402 4.550 0.002 0.000 0.288 264 Y C 2.311 178.186 175.900 -0.042 0.000 1.146 264 Y CA 0.888 58.968 58.100 -0.033 0.000 1.164 264 Y CB -1.468 36.970 38.460 -0.038 0.000 0.982 264 Y HN -0.116 nan 8.280 nan 0.000 0.515 265 L N -0.974 120.265 121.223 0.027 0.000 2.017 265 L HA -0.196 4.145 4.340 0.002 0.000 0.208 265 L C 1.923 178.831 176.870 0.065 0.000 1.073 265 L CA 1.770 56.587 54.840 -0.037 0.000 0.745 265 L CB -0.973 40.973 42.059 -0.189 0.000 0.894 265 L HN 0.058 nan 8.230 nan 0.000 0.432 266 F N 0.059 120.064 119.950 0.091 0.000 2.186 266 F HA -0.088 4.440 4.527 0.002 0.000 0.299 266 F C 2.793 178.641 175.800 0.080 0.000 1.090 266 F CA 1.350 59.398 58.000 0.080 0.000 1.307 266 F CB -1.130 38.048 39.000 0.297 0.000 1.019 266 F HN 0.141 nan 8.300 nan 0.000 0.489 267 R N 0.417 121.080 120.500 0.272 0.000 2.091 267 R HA -0.149 4.192 4.340 0.002 0.000 0.238 267 R C 2.333 178.734 176.300 0.168 0.000 1.136 267 R CA 1.373 57.588 56.100 0.191 0.000 0.959 267 R CB -0.427 29.961 30.300 0.146 0.000 0.856 267 R HN 0.223 nan 8.270 nan 0.000 0.437 268 A N 0.794 123.709 122.820 0.158 0.000 1.933 268 A HA -0.123 4.198 4.320 0.002 0.000 0.218 268 A C 2.112 179.804 177.584 0.181 0.000 1.175 268 A CA 1.289 53.411 52.037 0.142 0.000 0.628 268 A CB -0.417 18.645 19.000 0.104 0.000 0.814 268 A HN 0.346 nan 8.150 nan 0.000 0.444 269 I N -0.672 120.006 120.570 0.179 0.000 2.252 269 I HA -0.178 3.993 4.170 0.002 0.000 0.245 269 I C 2.469 178.749 176.117 0.272 0.000 1.102 269 I CA 1.040 62.490 61.300 0.249 0.000 1.385 269 I CB -0.381 37.618 38.000 -0.002 0.000 1.064 269 I HN 0.267 nan 8.210 nan 0.000 0.414 270 E N 1.065 121.378 120.200 0.189 0.000 2.058 270 E HA -0.241 4.110 4.350 0.002 0.000 0.194 270 E C 2.042 178.779 176.600 0.229 0.000 0.997 270 E CA 1.439 57.968 56.400 0.216 0.000 0.801 270 E CB -0.190 29.625 29.700 0.193 0.000 0.746 270 E HN 0.557 nan 8.360 nan 0.000 0.450 271 E N 0.153 120.469 120.200 0.193 0.000 2.107 271 E HA -0.066 4.285 4.350 0.002 0.000 0.191 271 E C 2.198 178.939 176.600 0.235 0.000 0.982 271 E CA 0.851 57.363 56.400 0.187 0.000 0.809 271 E CB 0.055 29.836 29.700 0.134 0.000 0.756 271 E HN 0.038 nan 8.360 nan 0.000 0.459 272 S N 0.231 116.072 115.700 0.234 0.000 2.368 272 S HA -0.142 4.329 4.470 0.002 0.000 0.224 272 S C 1.713 176.331 174.600 0.031 0.000 1.029 272 S CA 0.901 59.223 58.200 0.203 0.000 0.988 272 S CB -0.306 63.132 63.200 0.396 0.000 0.838 272 S HN 0.297 nan 8.310 nan 0.000 0.462 273 Y N 0.240 120.569 120.300 0.049 0.000 2.224 273 Y HA -0.170 4.381 4.550 0.002 0.000 0.289 273 Y C 2.280 178.180 175.900 -0.000 0.000 1.146 273 Y CA 1.441 59.493 58.100 -0.079 0.000 1.182 273 Y CB -0.537 37.868 38.460 -0.092 0.000 0.983 273 Y HN 0.361 nan 8.280 nan 0.000 0.524 274 Y N 0.986 121.340 120.300 0.090 0.000 2.207 274 Y HA -0.239 4.312 4.550 0.002 0.000 0.287 274 Y C 1.967 177.865 175.900 -0.003 0.000 1.156 274 Y CA 1.704 59.831 58.100 0.046 0.000 1.182 274 Y CB -0.248 38.244 38.460 0.053 0.000 0.979 274 Y HN -0.049 nan 8.280 nan 0.000 0.521 275 K N -0.143 120.252 120.400 -0.008 0.000 2.296 275 K HA -0.025 4.297 4.320 0.002 0.000 0.200 275 K C 1.957 178.439 176.600 -0.197 0.000 1.048 275 K CA 0.834 57.048 56.287 -0.120 0.000 0.966 275 K CB -0.084 32.433 32.500 0.029 0.000 0.754 275 K HN 0.375 nan 8.250 nan 0.000 0.466 276 L N 1.309 122.386 121.223 -0.242 0.000 2.083 276 L HA -0.142 4.199 4.340 0.002 0.000 0.209 276 L C 0.694 177.381 176.870 -0.305 0.000 1.083 276 L CA 0.688 55.311 54.840 -0.363 0.000 0.752 276 L CB -0.647 41.097 42.059 -0.525 0.000 0.899 276 L HN 0.423 nan 8.230 nan 0.000 0.433 277 D N 1.400 121.650 120.400 -0.250 0.000 3.323 277 D HA -0.278 4.363 4.640 0.002 0.000 0.198 277 D C 0.316 176.510 176.300 -0.177 0.000 1.187 277 D CA 0.572 54.443 54.000 -0.215 0.000 0.932 277 D CB 0.147 40.789 40.800 -0.263 0.000 0.814 277 D HN 0.320 nan 8.370 nan 0.000 0.397 278 K N 0.300 120.617 120.400 -0.139 0.000 3.578 278 K HA -0.206 4.115 4.320 0.002 0.000 0.268 278 K C 0.632 177.141 176.600 -0.151 0.000 0.986 278 K CA 1.307 57.525 56.287 -0.116 0.000 1.133 278 K CB -1.362 31.079 32.500 -0.098 0.000 1.317 278 K HN 0.649 nan 8.250 nan 0.000 0.517 279 R N 0.674 121.022 120.500 -0.254 0.000 2.441 279 R HA 0.525 4.867 4.340 0.002 0.000 0.284 279 R C 0.267 176.366 176.300 -0.335 0.000 1.070 279 R CA -0.189 55.691 56.100 -0.367 0.000 1.047 279 R CB 0.551 30.423 30.300 -0.715 0.000 1.016 279 R HN 0.073 nan 8.270 nan 0.000 0.477 280 I N 4.701 125.146 120.570 -0.208 0.000 2.447 280 I HA 0.334 4.505 4.170 0.002 0.000 0.287 280 I C -2.208 173.942 176.117 0.055 0.000 1.023 280 I CA -2.314 58.935 61.300 -0.086 0.000 1.083 280 I CB 2.257 40.255 38.000 -0.004 0.000 1.245 280 I HN 0.379 nan 8.210 nan 0.000 0.434 281 P HA 0.327 nan 4.420 nan 0.000 0.290 281 P C -0.730 176.688 177.300 0.197 0.000 1.275 281 P CA -0.637 62.649 63.100 0.309 0.000 0.841 281 P CB 1.898 33.821 31.700 0.372 0.000 1.042 282 K N 0.645 121.168 120.400 0.205 0.000 2.358 282 K HA 0.430 4.751 4.320 0.002 0.000 0.200 282 K C 0.533 177.268 176.600 0.225 0.000 1.030 282 K CA -0.007 56.373 56.287 0.154 0.000 1.097 282 K CB 0.835 33.412 32.500 0.129 0.000 0.862 282 K HN 0.500 nan 8.250 nan 0.000 0.534 283 A N 1.576 124.544 122.820 0.246 0.000 2.449 283 A HA 0.708 5.029 4.320 0.002 0.000 0.302 283 A C -1.464 176.275 177.584 0.259 0.000 1.048 283 A CA -0.698 51.482 52.037 0.238 0.000 0.708 283 A CB 1.401 20.515 19.000 0.190 0.000 1.274 283 A HN 0.214 nan 8.150 nan 0.000 0.410 284 I N 1.185 121.817 120.570 0.104 0.000 2.656 284 I HA 0.656 4.827 4.170 0.002 0.000 0.292 284 I C -1.709 174.242 176.117 -0.277 0.000 1.144 284 I CA -0.525 60.754 61.300 -0.035 0.000 1.038 284 I CB 1.901 39.942 38.000 0.068 0.000 1.244 284 I HN 0.872 nan 8.210 nan 0.000 0.420 285 H N 4.889 123.860 119.070 -0.165 0.000 2.679 285 H HA 0.535 5.092 4.556 0.002 0.000 0.360 285 H C -1.029 174.217 175.328 -0.136 0.000 1.105 285 H CA -0.484 55.501 56.048 -0.105 0.000 1.196 285 H CB 2.386 32.097 29.762 -0.084 0.000 1.636 285 H HN 0.240 nan 8.280 nan 0.000 0.531 286 V N 4.069 123.990 119.914 0.013 0.000 2.394 286 V HA 0.304 4.425 4.120 0.002 0.000 0.282 286 V C -0.384 175.716 176.094 0.010 0.000 1.031 286 V CA -0.607 61.686 62.300 -0.011 0.000 0.881 286 V CB 1.388 33.208 31.823 -0.005 0.000 0.982 286 V HN 0.505 nan 8.190 nan 0.000 0.451 287 V N 4.396 124.305 119.914 -0.008 0.000 2.459 287 V HA 0.860 4.981 4.120 0.002 0.000 0.295 287 V C 0.251 176.335 176.094 -0.017 0.000 1.029 287 V CA -0.465 61.829 62.300 -0.009 0.000 0.874 287 V CB 1.565 33.376 31.823 -0.019 0.000 0.985 287 V HN 0.969 nan 8.190 nan 0.000 0.438 288 A N 4.106 126.916 122.820 -0.016 0.000 2.401 288 A HA 0.889 5.210 4.320 0.002 0.000 0.310 288 A C -0.996 176.574 177.584 -0.024 0.000 1.075 288 A CA -0.616 51.407 52.037 -0.023 0.000 0.746 288 A CB 1.982 20.971 19.000 -0.019 0.000 1.277 288 A HN 0.648 nan 8.150 nan 0.000 0.425 289 V N 2.720 122.615 119.914 -0.031 0.000 2.334 289 V HA 0.420 4.541 4.120 0.002 0.000 0.281 289 V C 0.828 176.906 176.094 -0.027 0.000 1.016 289 V CA -0.078 62.206 62.300 -0.028 0.000 0.832 289 V CB 1.124 32.928 31.823 -0.032 0.000 0.999 289 V HN 1.123 nan 8.190 nan 0.000 0.439 290 T N 1.039 115.581 114.554 -0.020 0.000 2.802 290 T HA 0.122 4.473 4.350 0.002 0.000 0.305 290 T C 1.298 175.989 174.700 -0.014 0.000 1.053 290 T CA 0.172 62.262 62.100 -0.016 0.000 1.058 290 T CB 0.687 69.548 68.868 -0.011 0.000 0.988 290 T HN 0.850 nan 8.240 nan 0.000 0.539 291 E N 0.652 120.846 120.200 -0.011 0.000 2.273 291 E HA -0.224 4.127 4.350 0.002 0.000 0.198 291 E C 0.409 177.007 176.600 -0.003 0.000 1.002 291 E CA 1.577 57.973 56.400 -0.006 0.000 0.828 291 E CB -0.562 29.136 29.700 -0.003 0.000 0.747 291 E HN 0.893 nan 8.360 nan 0.000 0.491 292 D N 1.063 121.460 120.400 -0.004 0.000 2.895 292 D HA 0.098 4.739 4.640 0.002 0.000 0.258 292 D C 0.300 176.597 176.300 -0.005 0.000 1.311 292 D CA -0.530 53.469 54.000 -0.003 0.000 0.843 292 D CB 0.361 41.159 40.800 -0.003 0.000 1.055 292 D HN 0.019 nan 8.370 nan 0.000 0.486 293 L N -0.251 120.968 121.223 -0.006 0.000 3.976 293 L HA -0.233 4.108 4.340 0.002 0.000 0.418 293 L C -0.236 176.627 176.870 -0.012 0.000 1.177 293 L CA 0.931 55.765 54.840 -0.009 0.000 0.968 293 L CB -2.278 39.777 42.059 -0.006 0.000 1.933 293 L HN 0.402 nan 8.230 nan 0.000 0.976 294 D N -0.244 120.149 120.400 -0.012 0.000 2.312 294 D HA 0.620 5.261 4.640 0.002 0.000 0.248 294 D C 0.343 176.634 176.300 -0.015 0.000 1.086 294 D CA -0.241 53.752 54.000 -0.013 0.000 0.948 294 D CB 0.991 41.784 40.800 -0.011 0.000 1.162 294 D HN 0.176 nan 8.370 nan 0.000 0.446 295 I N 2.637 123.198 120.570 -0.016 0.000 2.418 295 I HA 0.293 4.464 4.170 0.002 0.000 0.287 295 I C -0.499 175.609 176.117 -0.014 0.000 1.008 295 I CA -0.999 60.291 61.300 -0.017 0.000 1.104 295 I CB 1.526 39.513 38.000 -0.021 0.000 1.264 295 I HN 0.128 nan 8.210 nan 0.000 0.438 296 V N 2.831 122.738 119.914 -0.011 0.000 2.864 296 V HA 0.950 5.071 4.120 0.002 0.000 0.314 296 V C -0.261 175.833 176.094 0.001 0.000 1.073 296 V CA -0.494 61.803 62.300 -0.005 0.000 0.956 296 V CB 1.768 33.589 31.823 -0.004 0.000 1.023 296 V HN 0.816 nan 8.190 nan 0.000 0.435 297 S N 2.897 118.604 115.700 0.013 0.000 2.537 297 S HA 0.791 5.262 4.470 0.002 0.000 0.271 297 S C -1.257 173.376 174.600 0.054 0.000 1.148 297 S CA -1.053 57.167 58.200 0.033 0.000 0.868 297 S CB 2.417 65.640 63.200 0.040 0.000 1.115 297 S HN 0.937 nan 8.310 nan 0.000 0.461 298 R N 1.167 121.699 120.500 0.053 0.000 2.513 298 R HA 0.773 5.114 4.340 0.002 0.000 0.301 298 R C 0.213 176.507 176.300 -0.010 0.000 0.968 298 R CA -0.339 55.780 56.100 0.032 0.000 0.872 298 R CB 1.657 31.963 30.300 0.009 0.000 1.177 298 R HN 0.999 nan 8.270 nan 0.000 0.444 299 G N 0.722 109.475 108.800 -0.078 0.000 3.140 299 G HA2 0.775 4.736 3.960 0.002 0.000 0.271 299 G HA3 0.775 4.736 3.960 0.002 0.000 0.271 299 G C -1.213 173.519 174.900 -0.280 0.000 1.370 299 G CA -0.586 44.266 45.100 -0.412 0.000 1.014 299 G HN 0.377 nan 8.290 nan 0.000 0.541 300 R N -0.865 119.436 120.500 -0.331 0.000 2.808 300 R HA 0.407 4.748 4.340 0.002 0.000 0.254 300 R C -1.618 174.620 176.300 -0.103 0.000 1.145 300 R CA -0.401 55.580 56.100 -0.197 0.000 1.066 300 R CB 1.274 31.476 30.300 -0.163 0.000 1.268 300 R HN 0.627 nan 8.270 nan 0.000 0.447 301 T N 4.223 118.702 114.554 -0.124 0.000 2.859 301 T HA 0.579 4.930 4.350 0.002 0.000 0.281 301 T C -0.853 173.793 174.700 -0.090 0.000 1.005 301 T CA -0.208 61.906 62.100 0.023 0.000 1.025 301 T CB 0.591 69.470 68.868 0.018 0.000 0.977 301 T HN 0.223 nan 8.240 nan 0.000 0.458 302 F N 2.848 122.749 119.950 -0.082 0.000 2.507 302 F HA 0.418 4.946 4.527 0.002 0.000 0.327 302 F C -1.247 174.474 175.800 -0.131 0.000 1.068 302 F CA -2.407 55.495 58.000 -0.164 0.000 0.965 302 F CB 1.335 40.107 39.000 -0.380 0.000 1.192 302 F HN 0.333 nan 8.300 nan 0.000 0.476 303 P HA -0.075 nan 4.420 nan 0.000 0.233 303 P C -0.299 177.109 177.300 0.181 0.000 1.167 303 P CA 1.352 64.534 63.100 0.135 0.000 0.770 303 P CB 0.057 31.860 31.700 0.172 0.000 0.837 304 H N -2.118 117.060 119.070 0.179 0.000 2.864 304 H HA 0.588 5.145 4.556 0.002 0.000 0.354 304 H C 0.110 175.508 175.328 0.117 0.000 1.208 304 H CA -0.986 55.136 56.048 0.124 0.000 1.191 304 H CB 0.493 30.313 29.762 0.097 0.000 1.889 304 H HN -0.157 nan 8.280 nan 0.000 0.574 305 G N 0.059 108.951 108.800 0.154 0.000 2.664 305 G HA2 0.358 4.320 3.960 0.002 0.000 0.242 305 G HA3 0.358 4.320 3.960 0.002 0.000 0.242 305 G C -0.192 174.710 174.900 0.004 0.000 1.225 305 G CA -0.602 44.542 45.100 0.073 0.000 0.849 305 G HN 0.541 nan 8.290 nan 0.000 0.581 306 I N 0.845 121.391 120.570 -0.039 0.000 2.354 306 I HA 0.245 4.416 4.170 0.002 0.000 0.292 306 I C 0.714 176.830 176.117 -0.002 0.000 0.989 306 I CA -0.554 60.679 61.300 -0.111 0.000 1.188 306 I CB 1.871 39.794 38.000 -0.128 0.000 1.342 306 I HN 0.570 nan 8.210 nan 0.000 0.457 307 S N 4.990 120.663 115.700 -0.045 0.000 2.652 307 S HA 0.279 4.750 4.470 0.002 0.000 0.270 307 S C 0.904 175.368 174.600 -0.226 0.000 1.243 307 S CA -0.710 57.437 58.200 -0.089 0.000 0.999 307 S CB 1.800 64.960 63.200 -0.067 0.000 0.973 307 S HN 0.731 nan 8.310 nan 0.000 0.544 308 K N 0.201 120.327 120.400 -0.457 0.000 2.147 308 K HA -0.139 4.182 4.320 0.002 0.000 0.205 308 K C 1.491 178.024 176.600 -0.113 0.000 1.049 308 K CA 1.476 57.371 56.287 -0.653 0.000 0.936 308 K CB -0.218 31.892 32.500 -0.652 0.000 0.722 308 K HN 0.658 nan 8.250 nan 0.000 0.446 309 E N -0.128 120.021 120.200 -0.085 0.000 2.031 309 E HA -0.126 4.225 4.350 0.002 0.000 0.193 309 E C 1.937 178.560 176.600 0.038 0.000 0.994 309 E CA 1.862 58.250 56.400 -0.021 0.000 0.800 309 E CB -0.516 29.147 29.700 -0.062 0.000 0.752 309 E HN 0.252 nan 8.360 nan 0.000 0.447 310 T N 0.727 115.278 114.554 -0.004 0.000 2.652 310 T HA -0.215 4.136 4.350 0.002 0.000 0.267 310 T C 1.932 176.664 174.700 0.054 0.000 1.039 310 T CA 1.612 63.712 62.100 0.001 0.000 1.153 310 T CB -0.565 68.235 68.868 -0.113 0.000 0.863 310 T HN 0.299 nan 8.240 nan 0.000 0.428 311 A N 0.524 123.384 122.820 0.066 0.000 1.903 311 A HA -0.180 4.141 4.320 0.002 0.000 0.219 311 A C 2.078 179.774 177.584 0.186 0.000 1.191 311 A CA 1.809 53.966 52.037 0.200 0.000 0.638 311 A CB -1.232 17.968 19.000 0.333 0.000 0.823 311 A HN 0.559 nan 8.150 nan 0.000 0.451 312 Y N 1.053 121.400 120.300 0.079 0.000 2.097 312 Y HA -0.266 4.285 4.550 0.002 0.000 0.282 312 Y C 3.300 179.279 175.900 0.132 0.000 1.152 312 Y CA 2.276 60.413 58.100 0.061 0.000 1.136 312 Y CB -0.395 37.963 38.460 -0.169 0.000 0.975 312 Y HN 0.524 nan 8.280 nan 0.000 0.498 313 S N -0.529 115.318 115.700 0.246 0.000 2.355 313 S HA -0.207 4.264 4.470 0.002 0.000 0.222 313 S C 1.960 176.678 174.600 0.197 0.000 1.031 313 S CA 1.312 59.630 58.200 0.198 0.000 0.993 313 S CB -0.529 62.751 63.200 0.133 0.000 0.859 313 S HN 0.419 nan 8.310 nan 0.000 0.453 314 E N 2.484 122.799 120.200 0.193 0.000 2.118 314 E HA -0.149 4.202 4.350 0.002 0.000 0.195 314 E C 2.155 178.859 176.600 0.173 0.000 0.992 314 E CA 1.768 58.291 56.400 0.204 0.000 0.804 314 E CB -0.683 29.177 29.700 0.267 0.000 0.741 314 E HN 0.751 nan 8.360 nan 0.000 0.458 315 S N -0.888 114.920 115.700 0.180 0.000 2.419 315 S HA -0.124 4.347 4.470 0.002 0.000 0.233 315 S C 2.037 176.718 174.600 0.135 0.000 1.016 315 S CA 1.196 59.481 58.200 0.141 0.000 0.974 315 S CB -0.558 62.733 63.200 0.151 0.000 0.786 315 S HN 0.138 nan 8.310 nan 0.000 0.492 316 V N 1.932 121.959 119.914 0.188 0.000 2.427 316 V HA -0.110 4.011 4.120 0.002 0.000 0.248 316 V C 2.652 178.809 176.094 0.105 0.000 1.051 316 V CA 1.912 64.307 62.300 0.158 0.000 1.048 316 V CB -0.774 31.182 31.823 0.221 0.000 0.666 316 V HN 0.470 nan 8.190 nan 0.000 0.456 317 K N 0.287 120.751 120.400 0.107 0.000 2.001 317 K HA -0.059 4.262 4.320 0.002 0.000 0.208 317 K C 2.138 178.772 176.600 0.056 0.000 1.048 317 K CA 1.377 57.711 56.287 0.079 0.000 0.932 317 K CB -0.398 32.153 32.500 0.084 0.000 0.715 317 K HN 0.323 nan 8.250 nan 0.000 0.437 318 L N 0.947 122.204 121.223 0.057 0.000 2.127 318 L HA -0.204 4.137 4.340 0.002 0.000 0.211 318 L C 2.438 179.323 176.870 0.026 0.000 1.089 318 L CA 0.524 55.383 54.840 0.032 0.000 0.757 318 L CB -0.470 41.603 42.059 0.024 0.000 0.899 318 L HN 0.195 nan 8.230 nan 0.000 0.434 319 L N -0.342 120.900 121.223 0.031 0.000 2.072 319 L HA -0.186 4.155 4.340 0.002 0.000 0.205 319 L C 2.508 179.389 176.870 0.018 0.000 1.079 319 L CA 1.661 56.512 54.840 0.018 0.000 0.752 319 L CB -0.506 41.560 42.059 0.012 0.000 0.906 319 L HN 0.227 nan 8.230 nan 0.000 0.436 320 Q N -0.526 119.291 119.800 0.028 0.000 2.119 320 Q HA -0.247 4.094 4.340 0.002 0.000 0.201 320 Q C 2.220 178.232 176.000 0.020 0.000 0.972 320 Q CA 1.705 57.524 55.803 0.026 0.000 0.847 320 Q CB -0.193 28.566 28.738 0.035 0.000 0.903 320 Q HN 0.502 nan 8.270 nan 0.000 0.433 321 K N 1.012 121.424 120.400 0.020 0.000 2.057 321 K HA -0.135 4.186 4.320 0.002 0.000 0.207 321 K C 1.919 178.526 176.600 0.010 0.000 1.049 321 K CA 1.016 57.312 56.287 0.014 0.000 0.931 321 K CB -0.004 32.503 32.500 0.013 0.000 0.714 321 K HN 0.145 nan 8.250 nan 0.000 0.440 322 I N 0.963 121.539 120.570 0.010 0.000 2.226 322 I HA -0.298 3.873 4.170 0.002 0.000 0.245 322 I C 2.125 178.245 176.117 0.005 0.000 1.100 322 I CA 1.085 62.389 61.300 0.007 0.000 1.374 322 I CB -0.201 37.802 38.000 0.005 0.000 1.057 322 I HN 0.197 nan 8.210 nan 0.000 0.413 323 L N 0.291 121.518 121.223 0.007 0.000 2.027 323 L HA -0.210 4.131 4.340 0.002 0.000 0.206 323 L C 2.637 179.511 176.870 0.007 0.000 1.074 323 L CA 1.266 56.110 54.840 0.006 0.000 0.745 323 L CB -0.613 41.451 42.059 0.009 0.000 0.898 323 L HN 0.219 nan 8.230 nan 0.000 0.433 324 E N 1.119 121.325 120.200 0.009 0.000 2.153 324 E HA -0.227 4.124 4.350 0.002 0.000 0.194 324 E C 1.355 177.958 176.600 0.006 0.000 0.988 324 E CA 1.442 57.847 56.400 0.008 0.000 0.811 324 E CB -0.005 29.701 29.700 0.010 0.000 0.746 324 E HN 0.471 nan 8.360 nan 0.000 0.466 325 E N -0.058 120.145 120.200 0.005 0.000 2.437 325 E HA 0.119 4.470 4.350 0.002 0.000 0.195 325 E C -0.629 175.972 176.600 0.002 0.000 1.029 325 E CA -0.026 56.376 56.400 0.003 0.000 0.948 325 E CB 0.418 30.120 29.700 0.003 0.000 1.082 325 E HN 0.055 nan 8.360 nan 0.000 0.456 326 D N 0.244 120.645 120.400 0.002 0.000 2.614 326 D HA 0.024 4.665 4.640 0.002 0.000 0.203 326 D C -0.055 176.245 176.300 0.001 0.000 1.312 326 D CA -0.073 53.928 54.000 0.001 0.000 0.889 326 D CB 1.174 41.974 40.800 -0.001 0.000 1.615 326 D HN -0.170 nan 8.370 nan 0.000 0.567 327 E N 1.247 121.447 120.200 0.001 0.000 2.274 327 E HA 0.016 4.367 4.350 0.002 0.000 0.194 327 E C 0.585 177.186 176.600 0.001 0.000 0.996 327 E CA 0.590 56.991 56.400 0.001 0.000 0.840 327 E CB 0.144 29.845 29.700 0.001 0.000 0.772 327 E HN 0.273 nan 8.360 nan 0.000 0.491 328 R N 1.302 121.801 120.500 -0.001 0.000 2.784 328 R HA 0.151 4.492 4.340 0.002 0.000 0.266 328 R C 0.139 176.437 176.300 -0.003 0.000 1.044 328 R CA 0.128 56.227 56.100 -0.002 0.000 1.151 328 R CB 0.416 30.714 30.300 -0.004 0.000 1.037 328 R HN -0.004 nan 8.270 nan 0.000 0.478 329 K N 1.195 121.593 120.400 -0.003 0.000 2.168 329 K HA 0.266 4.587 4.320 0.002 0.000 0.258 329 K C -0.016 176.577 176.600 -0.012 0.000 1.010 329 K CA -0.202 56.082 56.287 -0.005 0.000 0.929 329 K CB 0.668 33.167 32.500 -0.002 0.000 0.998 329 K HN 0.354 nan 8.250 nan 0.000 0.479 330 I N 1.856 122.416 120.570 -0.018 0.000 2.359 330 I HA 0.210 4.381 4.170 0.002 0.000 0.294 330 I C 1.314 177.402 176.117 -0.049 0.000 0.987 330 I CA -0.291 60.991 61.300 -0.031 0.000 1.225 330 I CB 1.656 39.637 38.000 -0.033 0.000 1.366 330 I HN 0.672 nan 8.210 nan 0.000 0.466 331 R N 4.930 125.397 120.500 -0.054 0.000 2.123 331 R HA 0.284 4.625 4.340 0.002 0.000 0.209 331 R C 0.147 176.379 176.300 -0.113 0.000 1.078 331 R CA 0.389 56.448 56.100 -0.069 0.000 1.028 331 R CB 0.596 30.871 30.300 -0.042 0.000 0.939 331 R HN 0.559 nan 8.270 nan 0.000 0.463 332 R N 0.299 120.741 120.500 -0.096 0.000 2.574 332 R HA 0.366 4.708 4.340 0.002 0.000 0.288 332 R C -1.548 174.699 176.300 -0.087 0.000 1.004 332 R CA -0.776 55.258 56.100 -0.111 0.000 0.895 332 R CB 2.241 32.497 30.300 -0.074 0.000 1.191 332 R HN 0.011 nan 8.270 nan 0.000 0.444 333 I N 0.517 121.029 120.570 -0.096 0.000 2.740 333 I HA 0.822 4.993 4.170 0.002 0.000 0.303 333 I C -0.376 175.726 176.117 -0.026 0.000 1.044 333 I CA -0.259 61.010 61.300 -0.052 0.000 1.064 333 I CB 2.356 40.329 38.000 -0.044 0.000 1.249 333 I HN 0.754 nan 8.210 nan 0.000 0.433 334 G N 4.384 113.174 108.800 -0.016 0.000 2.441 334 G HA2 0.582 4.543 3.960 0.002 0.000 0.294 334 G HA3 0.582 4.543 3.960 0.002 0.000 0.294 334 G C -1.818 173.064 174.900 -0.031 0.000 1.393 334 G CA -0.024 45.072 45.100 -0.007 0.000 0.796 334 G HN 1.184 nan 8.290 nan 0.000 0.494 335 V N -2.501 117.381 119.914 -0.053 0.000 3.102 335 V HA 0.997 5.118 4.120 0.002 0.000 0.312 335 V C -0.531 175.430 176.094 -0.221 0.000 1.135 335 V CA -1.355 60.844 62.300 -0.168 0.000 1.022 335 V CB 2.048 33.716 31.823 -0.258 0.000 1.056 335 V HN 1.122 nan 8.190 nan 0.000 0.436 336 R N 1.181 121.464 120.500 -0.362 0.000 2.533 336 R HA 0.702 5.043 4.340 0.002 0.000 0.288 336 R C -2.209 173.866 176.300 -0.375 0.000 1.039 336 R CA -0.370 55.581 56.100 -0.249 0.000 0.909 336 R CB 1.778 32.024 30.300 -0.090 0.000 1.195 336 R HN 0.724 nan 8.270 nan 0.000 0.438 337 F N 2.418 122.443 119.950 0.124 0.000 2.469 337 F HA 0.619 5.148 4.527 0.002 0.000 0.332 337 F C 0.345 176.272 175.800 0.211 0.000 1.103 337 F CA -0.169 57.930 58.000 0.166 0.000 0.979 337 F CB 2.279 41.333 39.000 0.090 0.000 1.137 337 F HN 0.664 nan 8.300 nan 0.000 0.463 338 S N 0.478 116.353 115.700 0.291 0.000 2.776 338 S HA 0.635 5.106 4.470 0.002 0.000 0.292 338 S C -1.052 173.469 174.600 -0.132 0.000 1.187 338 S CA -1.339 56.785 58.200 -0.125 0.000 0.834 338 S CB 1.709 64.839 63.200 -0.118 0.000 1.199 338 S HN 0.599 nan 8.310 nan 0.000 0.514 339 K N 0.445 120.635 120.400 -0.350 0.000 3.585 339 K HA -0.118 4.203 4.320 0.002 0.000 0.275 339 K C -1.220 175.392 176.600 0.020 0.000 1.026 339 K CA 0.238 56.439 56.287 -0.142 0.000 0.800 339 K CB -1.870 30.634 32.500 0.006 0.000 1.401 339 K HN 0.419 nan 8.250 nan 0.000 0.453 340 F N 0.977 120.952 119.950 0.043 0.000 2.459 340 F HA 0.270 4.798 4.527 0.002 0.000 0.346 340 F C 1.818 177.634 175.800 0.027 0.000 1.128 340 F CA -1.130 56.886 58.000 0.027 0.000 1.268 340 F CB 0.189 39.196 39.000 0.011 0.000 1.161 340 F HN 0.039 nan 8.300 nan 0.000 0.583 341 I N 0.000 120.707 120.570 0.229 0.000 2.984 341 I HA 0.000 4.171 4.170 0.002 0.000 0.288 341 I CA 0.000 61.380 61.300 0.134 0.000 1.566 341 I CB 0.000 38.060 38.000 0.100 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494