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 1ftj_1_B DATA FIRST_RESID 3 DATA SEQUENCE NKTVVVTTIL ESPYVMMKKN HEMLEGNERY EGYCVDLAAE IAKHCGFKYK DATA SEQUENCE LTIVGDGKYG ARDADTKIWN GMVGELVYGK ADIAIAPLTI TLVREEVIDF DATA SEQUENCE SKPFMSLGIS IMIKKGTPIE SAEDLSKQTE IAYGTLDSGS TKEFFRRSKI DATA SEQUENCE AVFDKMWTYM RSAEPSVFVR TTAEGVARVR KSKGKYAYLL ESTMNEYIEQ DATA SEQUENCE RKPcDTMKVG GNLDSKGYGI ATPKGSSLGN AVNLAVLKLN EQGLLDKLKN DATA SEQUENCE KWWYDKGEc 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.521 175.510 0.019 0.000 1.280 3 N CA 0.000 53.063 53.050 0.022 0.000 0.885 3 N CB 0.000 nan 38.487 nan 0.000 1.341 4 K N -0.002 120.403 120.400 0.009 0.000 2.211 4 K HA 0.941 5.261 4.320 0.000 0.000 0.237 4 K C 0.480 177.088 176.600 0.013 0.000 1.002 4 K CA -0.150 56.140 56.287 0.005 0.000 0.885 4 K CB 0.833 nan 32.500 nan 0.000 1.136 4 K HN 0.912 nan 8.250 nan 0.000 0.448 5 T N 1.804 116.368 114.554 0.017 0.000 2.834 5 T HA 0.283 4.633 4.350 0.000 0.000 0.298 5 T C 0.133 174.840 174.700 0.012 0.000 0.966 5 T CA -0.300 61.822 62.100 0.037 0.000 1.141 5 T CB 0.420 69.306 68.868 0.029 0.000 0.905 5 T HN 0.379 nan 8.240 nan 0.000 0.535 6 V N 5.210 125.132 119.914 0.014 0.000 2.508 6 V HA 0.092 4.212 4.120 0.000 0.000 0.281 6 V C 0.486 176.582 176.094 0.004 0.000 1.041 6 V CA -0.442 61.802 62.300 -0.093 0.000 1.016 6 V CB 0.990 32.570 31.823 -0.404 0.000 0.984 6 V HN 0.651 nan 8.190 nan 0.000 0.478 7 V N 6.933 126.827 119.914 -0.033 0.000 2.389 7 V HA 0.183 4.303 4.120 0.000 0.000 0.264 7 V C 0.191 176.274 176.094 -0.019 0.000 1.049 7 V CA -0.255 62.043 62.300 -0.003 0.000 0.932 7 V CB 1.240 33.053 31.823 -0.016 0.000 1.011 7 V HN 0.617 nan 8.190 nan 0.000 0.475 8 V N 4.481 124.410 119.914 0.024 0.000 2.432 8 V HA 0.321 4.441 4.120 0.000 0.000 0.275 8 V C 0.549 176.622 176.094 -0.035 0.000 1.043 8 V CA -0.118 62.178 62.300 -0.007 0.000 0.925 8 V CB 1.644 33.490 31.823 0.039 0.000 0.985 8 V HN 0.882 nan 8.190 nan 0.000 0.466 9 T N 3.892 118.409 114.554 -0.062 0.000 2.795 9 T HA 0.598 4.949 4.350 0.000 0.000 0.282 9 T C -0.265 174.375 174.700 -0.100 0.000 0.980 9 T CA -0.002 62.052 62.100 -0.077 0.000 1.012 9 T CB 1.243 70.069 68.868 -0.070 0.000 0.936 9 T HN 0.926 nan 8.240 nan 0.000 0.457 10 T N 3.698 118.172 114.554 -0.132 0.000 2.681 10 T HA 0.714 5.064 4.350 0.000 0.000 0.296 10 T C -1.640 172.942 174.700 -0.196 0.000 1.157 10 T CA -0.681 61.322 62.100 -0.161 0.000 1.025 10 T CB 1.228 69.998 68.868 -0.164 0.000 1.441 10 T HN 0.688 nan 8.240 nan 0.000 0.504 11 I N 1.307 121.749 120.570 -0.214 0.000 2.769 11 I HA 0.524 4.694 4.170 0.000 0.000 0.298 11 I C -1.127 174.903 176.117 -0.145 0.000 1.128 11 I CA -1.276 59.889 61.300 -0.225 0.000 1.031 11 I CB 1.731 39.486 38.000 -0.409 0.000 1.235 11 I HN 0.560 nan 8.210 nan 0.000 0.423 12 L N 5.806 126.972 121.223 -0.095 0.000 2.433 12 L HA 0.269 4.609 4.340 0.000 0.000 0.284 12 L C -0.701 176.176 176.870 0.011 0.000 1.120 12 L CA 0.340 55.163 54.840 -0.028 0.000 0.879 12 L CB -0.169 41.898 42.059 0.013 0.000 1.232 12 L HN 0.508 nan 8.230 nan 0.000 0.454 13 E N 2.164 122.388 120.200 0.039 0.000 2.317 13 E HA 0.253 4.603 4.350 0.000 0.000 0.270 13 E C -1.059 175.593 176.600 0.087 0.000 0.899 13 E CA -0.382 56.091 56.400 0.122 0.000 0.814 13 E CB 1.459 31.277 29.700 0.195 0.000 1.296 13 E HN 0.353 nan 8.360 nan 0.000 0.404 14 S N 5.853 121.542 115.700 -0.018 0.000 2.549 14 S HA 0.273 4.743 4.470 0.000 0.000 0.279 14 S C -1.861 172.291 174.600 -0.746 0.000 1.321 14 S CA -0.859 57.162 58.200 -0.299 0.000 1.054 14 S CB 0.957 64.092 63.200 -0.108 0.000 0.899 14 S HN 0.508 nan 8.310 nan 0.000 0.497 15 P HA 0.192 nan 4.420 nan 0.000 0.259 15 P C -0.078 176.693 177.300 -0.881 0.000 1.530 15 P CA -0.085 62.323 63.100 -1.153 0.000 1.022 15 P CB -0.049 30.783 31.700 -1.447 0.000 1.514 16 Y N 0.250 120.308 120.300 -0.403 0.000 2.133 16 Y HA -0.023 4.527 4.550 0.000 0.000 0.287 16 Y C 1.424 177.158 175.900 -0.278 0.000 1.134 16 Y CA 1.106 59.072 58.100 -0.223 0.000 1.133 16 Y CB -0.337 38.078 38.460 -0.075 0.000 0.987 16 Y HN -0.238 nan 8.280 nan 0.000 0.502 17 V N 1.202 121.069 119.914 -0.080 0.000 2.567 17 V HA 0.356 4.477 4.120 0.000 0.000 0.298 17 V C -0.727 175.333 176.094 -0.057 0.000 1.047 17 V CA -0.932 61.303 62.300 -0.108 0.000 0.880 17 V CB 1.623 33.372 31.823 -0.124 0.000 1.009 17 V HN 0.077 nan 8.190 nan 0.000 0.429 18 M N 4.801 124.389 119.600 -0.020 0.000 2.446 18 M HA 0.605 5.085 4.480 0.000 0.000 0.294 18 M C -0.710 175.666 176.300 0.126 0.000 1.158 18 M CA -0.847 54.477 55.300 0.040 0.000 0.899 18 M CB 2.425 35.013 32.600 -0.020 0.000 1.687 18 M HN 0.602 nan 8.290 nan 0.000 0.455 19 M N 3.367 123.042 119.600 0.126 0.000 2.251 19 M HA 0.243 4.723 4.480 0.000 0.000 0.346 19 M C -0.544 175.734 176.300 -0.036 0.000 1.499 19 M CA 0.378 55.701 55.300 0.039 0.000 1.128 19 M CB -0.008 32.620 32.600 0.047 0.000 1.809 19 M HN 0.425 nan 8.290 nan 0.000 0.464 20 K N 3.769 124.078 120.400 -0.151 0.000 2.469 20 K HA -0.018 4.302 4.320 0.000 0.000 0.274 20 K C -0.193 176.339 176.600 -0.114 0.000 0.983 20 K CA 0.063 56.196 56.287 -0.257 0.000 0.974 20 K CB 0.309 32.341 32.500 -0.781 0.000 0.913 20 K HN 0.601 nan 8.250 nan 0.000 0.493 21 K N 2.749 123.128 120.400 -0.035 0.000 2.472 21 K HA -0.144 4.176 4.320 0.000 0.000 0.280 21 K C -0.335 176.393 176.600 0.212 0.000 1.028 21 K CA 0.351 56.681 56.287 0.070 0.000 1.045 21 K CB 0.111 32.645 32.500 0.058 0.000 0.902 21 K HN 0.559 nan 8.250 nan 0.000 0.478 22 N N 2.771 121.559 118.700 0.147 0.000 2.747 22 N HA -0.201 4.539 4.740 0.000 0.000 0.249 22 N C -0.825 174.747 175.510 0.104 0.000 1.107 22 N CA 1.023 54.140 53.050 0.112 0.000 0.707 22 N CB -1.467 37.062 38.487 0.069 0.000 1.054 22 N HN 0.660 nan 8.380 nan 0.000 0.555 23 H N -0.605 118.435 119.070 -0.051 0.000 2.755 23 H HA 0.211 4.767 4.556 0.000 0.000 0.273 23 H C 1.256 176.522 175.328 -0.104 0.000 1.055 23 H CA 0.060 56.059 56.048 -0.082 0.000 1.191 23 H CB 0.596 30.290 29.762 -0.113 0.000 1.536 23 H HN 0.178 nan 8.280 nan 0.000 0.529 24 E N 0.333 120.542 120.200 0.015 0.000 2.130 24 E HA -0.176 4.174 4.350 0.000 0.000 0.196 24 E C 1.175 177.758 176.600 -0.029 0.000 0.998 24 E CA 1.401 57.792 56.400 -0.015 0.000 0.806 24 E CB -0.107 29.594 29.700 0.002 0.000 0.738 24 E HN 0.479 nan 8.360 nan 0.000 0.459 25 M N -0.188 119.389 119.600 -0.038 0.000 2.495 25 M HA 0.137 4.617 4.480 0.000 0.000 0.237 25 M C 0.309 176.575 176.300 -0.057 0.000 1.131 25 M CA -0.123 55.152 55.300 -0.041 0.000 1.032 25 M CB 0.337 32.914 32.600 -0.038 0.000 1.513 25 M HN 0.007 nan 8.290 nan 0.000 0.488 26 L N 0.577 121.752 121.223 -0.080 0.000 2.540 26 L HA 0.367 4.707 4.340 0.000 0.000 0.215 26 L C 0.800 177.637 176.870 -0.055 0.000 1.204 26 L CA 0.010 54.799 54.840 -0.086 0.000 0.841 26 L CB 0.391 42.375 42.059 -0.124 0.000 1.420 26 L HN 0.179 nan 8.230 nan 0.000 0.519 27 E N -1.182 118.993 120.200 -0.043 0.000 2.367 27 E HA 0.602 4.952 4.350 0.000 0.000 0.273 27 E C -0.127 176.467 176.600 -0.009 0.000 0.903 27 E CA -0.411 55.976 56.400 -0.022 0.000 0.764 27 E CB 1.208 nan 29.700 nan 0.000 1.252 27 E HN 1.097 nan 8.360 nan 0.000 0.446 28 G N 0.852 109.662 108.800 0.017 0.000 2.642 28 G HA2 -0.236 3.724 3.960 0.000 0.000 0.231 28 G HA3 -0.236 3.724 3.960 0.000 0.000 0.231 28 G C 0.616 175.563 174.900 0.080 0.000 1.338 28 G CA 0.315 45.436 45.100 0.035 0.000 0.883 28 G HN 0.898 nan 8.290 nan 0.000 0.570 29 N N 0.914 119.657 118.700 0.073 0.000 2.309 29 N HA -0.044 4.696 4.740 0.000 0.000 0.182 29 N C 2.061 177.651 175.510 0.134 0.000 1.018 29 N CA 1.809 54.946 53.050 0.144 0.000 0.876 29 N CB -0.300 38.206 38.487 0.031 0.000 0.972 29 N HN 0.879 nan 8.380 nan 0.000 0.434 30 E N 1.153 121.390 120.200 0.061 0.000 2.472 30 E HA -0.052 4.298 4.350 0.000 0.000 0.200 30 E C 1.574 178.196 176.600 0.036 0.000 1.046 30 E CA 0.710 57.147 56.400 0.062 0.000 0.871 30 E CB -0.106 29.633 29.700 0.064 0.000 0.806 30 E HN 0.212 nan 8.360 nan 0.000 0.533 31 R N -0.640 119.813 120.500 -0.079 0.000 2.092 31 R HA -0.014 4.326 4.340 0.000 0.000 0.231 31 R C 0.021 176.053 176.300 -0.447 0.000 1.119 31 R CA 0.976 56.909 56.100 -0.278 0.000 0.970 31 R CB -0.120 29.799 30.300 -0.635 0.000 0.864 31 R HN 0.254 nan 8.270 nan 0.000 0.440 32 Y N 0.594 120.895 120.300 0.001 0.000 2.376 32 Y HA 0.237 4.787 4.550 0.000 0.000 0.325 32 Y C 0.255 176.124 175.900 -0.052 0.000 1.199 32 Y CA -1.084 56.995 58.100 -0.034 0.000 1.206 32 Y CB 0.996 39.444 38.460 -0.022 0.000 1.229 32 Y HN 0.046 nan 8.280 nan 0.000 0.480 33 E N 0.083 120.328 120.200 0.076 0.000 2.429 33 E HA 0.856 5.206 4.350 0.000 0.000 0.276 33 E C -0.712 175.680 176.600 -0.346 0.000 0.953 33 E CA -1.279 55.103 56.400 -0.030 0.000 0.787 33 E CB 2.642 32.399 29.700 0.095 0.000 1.307 33 E HN 0.878 nan 8.360 nan 0.000 0.458 34 G N -0.080 108.201 108.800 -0.865 0.000 2.351 34 G HA2 -0.132 3.828 3.960 0.000 0.000 0.353 34 G HA3 -0.132 3.828 3.960 0.000 0.000 0.353 34 G C -0.652 173.462 174.900 -1.309 0.000 1.358 34 G CA -0.330 43.849 45.100 -1.535 0.000 0.995 34 G HN 0.625 nan 8.290 nan 0.000 0.611 35 Y N -0.083 119.396 120.300 -1.369 0.000 2.128 35 Y HA -0.126 4.424 4.550 0.000 0.000 0.284 35 Y C 2.950 178.738 175.900 -0.188 0.000 1.154 35 Y CA 3.100 60.874 58.100 -0.543 0.000 1.149 35 Y CB -0.347 38.045 38.460 -0.114 0.000 0.976 35 Y HN 0.559 nan 8.280 nan 0.000 0.505 36 C N -1.001 118.331 119.300 0.055 0.000 2.448 36 C HA -0.058 4.402 4.460 0.000 0.000 0.280 36 C C 2.747 177.657 174.990 -0.132 0.000 1.398 36 C CA 0.806 59.819 59.018 -0.008 0.000 1.774 36 C CB -1.121 26.674 27.740 0.093 0.000 1.888 36 C HN 0.507 nan 8.230 nan 0.000 0.519 37 V N 1.017 120.843 119.914 -0.147 0.000 2.379 37 V HA -0.150 3.970 4.120 0.000 0.000 0.245 37 V C 2.076 178.140 176.094 -0.051 0.000 1.044 37 V CA 2.073 64.331 62.300 -0.070 0.000 1.036 37 V CB -0.555 31.241 31.823 -0.045 0.000 0.664 37 V HN 0.448 nan 8.190 nan 0.000 0.453 38 D N -0.055 120.293 120.400 -0.087 0.000 2.117 38 D HA -0.116 4.524 4.640 0.000 0.000 0.198 38 D C 1.948 178.168 176.300 -0.134 0.000 0.982 38 D CA 0.977 54.954 54.000 -0.039 0.000 0.828 38 D CB -0.315 40.517 40.800 0.052 0.000 0.967 38 D HN 0.316 nan 8.370 nan 0.000 0.464 39 L N 1.067 122.127 121.223 -0.273 0.000 2.042 39 L HA -0.093 4.247 4.340 0.000 0.000 0.210 39 L C 2.072 178.794 176.870 -0.248 0.000 1.076 39 L CA 1.797 56.445 54.840 -0.320 0.000 0.749 39 L CB -0.828 40.944 42.059 -0.478 0.000 0.893 39 L HN -0.024 nan 8.230 nan 0.000 0.432 40 A N -0.457 122.219 122.820 -0.240 0.000 1.902 40 A HA -0.101 4.219 4.320 0.000 0.000 0.217 40 A C 2.463 179.818 177.584 -0.382 0.000 1.181 40 A CA 1.870 53.712 52.037 -0.324 0.000 0.623 40 A CB -1.210 17.598 19.000 -0.320 0.000 0.818 40 A HN 0.588 nan 8.150 nan 0.000 0.443 41 A N -0.638 122.094 122.820 -0.147 0.000 1.933 41 A HA -0.147 4.173 4.320 0.000 0.000 0.218 41 A C 1.995 179.535 177.584 -0.074 0.000 1.175 41 A CA 1.656 53.693 52.037 -0.001 0.000 0.628 41 A CB -0.387 18.674 19.000 0.101 0.000 0.814 41 A HN 0.495 nan 8.150 nan 0.000 0.444 42 E N -0.101 120.053 120.200 -0.076 0.000 2.047 42 E HA -0.127 4.223 4.350 0.000 0.000 0.191 42 E C 2.085 178.689 176.600 0.007 0.000 0.987 42 E CA 0.914 57.316 56.400 0.004 0.000 0.799 42 E CB -0.315 29.389 29.700 0.008 0.000 0.752 42 E HN 0.545 nan 8.360 nan 0.000 0.449 43 I N 1.194 121.686 120.570 -0.130 0.000 2.208 43 I HA -0.238 3.933 4.170 0.000 0.000 0.245 43 I C 2.474 178.356 176.117 -0.391 0.000 1.097 43 I CA 1.127 62.332 61.300 -0.159 0.000 1.363 43 I CB -1.395 36.523 38.000 -0.136 0.000 1.051 43 I HN -0.045 nan 8.210 nan 0.000 0.413 44 A N 1.055 123.477 122.820 -0.663 0.000 1.902 44 A HA -0.234 4.086 4.320 0.000 0.000 0.217 44 A C 2.655 179.856 177.584 -0.639 0.000 1.181 44 A CA 2.692 54.007 52.037 -1.204 0.000 0.623 44 A CB -0.847 17.713 19.000 -0.732 0.000 0.818 44 A HN 0.442 nan 8.150 nan 0.000 0.443 45 K N -0.798 119.412 120.400 -0.316 0.000 2.057 45 K HA -0.166 4.155 4.320 0.000 0.000 0.206 45 K C 1.955 178.385 176.600 -0.284 0.000 1.050 45 K CA 1.654 57.795 56.287 -0.243 0.000 0.935 45 K CB -1.185 nan 32.500 nan 0.000 0.715 45 K HN 0.794 nan 8.250 nan 0.000 0.439 46 H N -0.824 118.141 119.070 -0.175 0.000 2.395 46 H HA -0.009 4.547 4.556 0.000 0.000 0.299 46 H C 2.027 177.295 175.328 -0.100 0.000 1.070 46 H CA 1.582 57.563 56.048 -0.112 0.000 1.356 46 H CB -0.088 29.622 29.762 -0.086 0.000 1.401 46 H HN 0.522 nan 8.280 nan 0.000 0.524 47 C N 0.086 119.346 119.300 -0.066 0.000 2.626 47 C HA 0.243 4.703 4.460 0.000 0.000 0.266 47 C C 1.592 176.594 174.990 0.021 0.000 1.317 47 C CA 0.521 59.543 59.018 0.006 0.000 1.716 47 C CB -0.684 27.134 27.740 0.131 0.000 1.819 47 C HN 0.790 nan 8.230 nan 0.000 0.578 48 G N 1.762 110.501 108.800 -0.101 0.000 2.272 48 G HA2 -0.235 3.725 3.960 0.000 0.000 0.280 48 G HA3 -0.235 3.725 3.960 0.000 0.000 0.280 48 G C -0.330 174.629 174.900 0.098 0.000 1.067 48 G CA 0.548 45.635 45.100 -0.021 0.000 0.902 48 G HN 0.781 nan 8.290 nan 0.000 0.500 49 F N -1.815 118.167 119.950 0.053 0.000 2.588 49 F HA 0.873 5.400 4.527 0.000 0.000 0.314 49 F C -0.222 175.665 175.800 0.145 0.000 1.069 49 F CA -2.560 55.485 58.000 0.074 0.000 0.931 49 F CB 1.239 40.275 39.000 0.059 0.000 1.260 49 F HN 0.014 nan 8.300 nan 0.000 0.465 50 K N 1.866 122.534 120.400 0.446 0.000 2.118 50 K HA 0.539 4.859 4.320 0.000 0.000 0.267 50 K C -1.524 175.352 176.600 0.461 0.000 0.991 50 K CA -0.683 55.796 56.287 0.319 0.000 0.916 50 K CB 1.447 34.021 32.500 0.124 0.000 1.041 50 K HN 0.794 nan 8.250 nan 0.000 0.455 51 Y N -1.455 118.964 120.300 0.199 0.000 2.625 51 Y HA 0.513 5.063 4.550 0.000 0.000 0.338 51 Y C -1.330 174.623 175.900 0.088 0.000 1.123 51 Y CA -1.403 56.792 58.100 0.158 0.000 1.046 51 Y CB 1.345 39.960 38.460 0.258 0.000 1.299 51 Y HN 0.294 nan 8.280 nan 0.000 0.464 52 K N 2.877 123.374 120.400 0.162 0.000 2.502 52 K HA 0.483 4.803 4.320 0.000 0.000 0.254 52 K C -1.636 175.059 176.600 0.158 0.000 0.947 52 K CA -0.556 55.774 56.287 0.072 0.000 0.834 52 K CB 1.125 33.650 32.500 0.043 0.000 1.112 52 K HN 0.904 nan 8.250 nan 0.000 0.427 53 L N 2.960 124.284 121.223 0.167 0.000 2.410 53 L HA 0.200 4.540 4.340 0.000 0.000 0.273 53 L C 0.302 177.181 176.870 0.016 0.000 1.152 53 L CA 0.281 55.184 54.840 0.105 0.000 0.855 53 L CB 1.293 43.406 42.059 0.090 0.000 1.129 53 L HN 0.633 nan 8.230 nan 0.000 0.463 54 T N 4.033 118.555 114.554 -0.054 0.000 2.916 54 T HA 0.491 4.841 4.350 0.000 0.000 0.298 54 T C -0.511 174.118 174.700 -0.119 0.000 1.031 54 T CA -0.518 61.551 62.100 -0.053 0.000 0.993 54 T CB 1.294 70.155 68.868 -0.012 0.000 1.045 54 T HN 0.149 nan 8.240 nan 0.000 0.454 55 I N 3.801 124.308 120.570 -0.104 0.000 2.325 55 I HA 0.249 4.419 4.170 0.000 0.000 0.291 55 I C 0.961 177.035 176.117 -0.072 0.000 1.019 55 I CA -0.777 60.452 61.300 -0.118 0.000 1.302 55 I CB 1.005 38.953 38.000 -0.087 0.000 1.401 55 I HN 0.396 nan 8.210 nan 0.000 0.485 56 V N 8.014 127.874 119.914 -0.090 0.000 2.717 56 V HA -0.090 4.030 4.120 0.000 0.000 0.302 56 V C 1.716 177.786 176.094 -0.040 0.000 1.097 56 V CA 1.152 63.412 62.300 -0.067 0.000 1.262 56 V CB 0.587 32.351 31.823 -0.098 0.000 0.846 56 V HN 1.058 nan 8.190 nan 0.000 0.485 57 G N 5.269 114.058 108.800 -0.017 0.000 2.505 57 G HA2 -0.277 3.683 3.960 0.000 0.000 0.220 57 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 57 G C 0.894 175.794 174.900 -0.001 0.000 1.145 57 G CA 0.982 46.080 45.100 -0.004 0.000 0.761 57 G HN 1.047 nan 8.290 nan 0.000 0.571 58 D N -0.914 119.487 120.400 0.002 0.000 2.349 58 D HA 0.234 4.874 4.640 0.000 0.000 0.214 58 D C 1.650 177.953 176.300 0.004 0.000 1.063 58 D CA 0.452 54.457 54.000 0.010 0.000 0.847 58 D CB -0.619 40.195 40.800 0.024 0.000 0.933 58 D HN 0.520 nan 8.370 nan 0.000 0.513 59 G N 0.387 109.175 108.800 -0.021 0.000 2.179 59 G HA2 -0.330 3.630 3.960 0.000 0.000 0.257 59 G HA3 -0.330 3.630 3.960 0.000 0.000 0.257 59 G C 0.048 174.914 174.900 -0.057 0.000 1.010 59 G CA 0.579 45.654 45.100 -0.041 0.000 0.736 59 G HN 0.506 nan 8.290 nan 0.000 0.513 60 K N -1.753 118.617 120.400 -0.051 0.000 2.295 60 K HA 0.616 4.936 4.320 0.000 0.000 0.239 60 K C 0.600 177.149 176.600 -0.085 0.000 0.991 60 K CA -1.098 55.184 56.287 -0.008 0.000 0.845 60 K CB 1.202 33.751 32.500 0.082 0.000 1.197 60 K HN -0.009 nan 8.250 nan 0.000 0.441 61 Y N 0.544 120.882 120.300 0.065 0.000 2.176 61 Y HA 0.061 4.611 4.550 0.000 0.000 0.291 61 Y C 1.115 177.075 175.900 0.100 0.000 1.122 61 Y CA 1.238 59.375 58.100 0.062 0.000 1.128 61 Y CB 0.474 38.970 38.460 0.061 0.000 1.005 61 Y HN 0.803 nan 8.280 nan 0.000 0.509 62 G N -0.661 108.318 108.800 0.298 0.000 2.414 62 G HA2 0.465 4.425 3.960 0.000 0.000 0.213 62 G HA3 0.465 4.425 3.960 0.000 0.000 0.213 62 G C -1.684 173.479 174.900 0.438 0.000 1.444 62 G CA -0.518 44.781 45.100 0.331 0.000 1.076 62 G HN 0.461 nan 8.290 nan 0.000 0.638 63 A N 2.412 125.464 122.820 0.386 0.000 2.572 63 A HA 0.930 5.251 4.320 0.000 0.000 0.295 63 A C -0.246 177.198 177.584 -0.233 0.000 1.072 63 A CA -0.808 51.320 52.037 0.151 0.000 0.691 63 A CB 1.752 20.785 19.000 0.054 0.000 1.291 63 A HN 1.046 nan 8.150 nan 0.000 0.404 64 R N 1.378 121.350 120.500 -0.880 0.000 2.254 64 R HA 0.226 4.566 4.340 0.000 0.000 0.318 64 R C -0.836 175.181 176.300 -0.471 0.000 1.031 64 R CA -0.444 55.014 56.100 -1.070 0.000 0.905 64 R CB 0.629 29.949 30.300 -1.634 0.000 1.050 64 R HN 0.843 nan 8.270 nan 0.000 0.456 65 D N 3.333 123.554 120.400 -0.297 0.000 2.417 65 D HA -0.005 4.635 4.640 0.000 0.000 0.250 65 D C 0.678 176.883 176.300 -0.158 0.000 1.166 65 D CA 0.226 54.127 54.000 -0.165 0.000 0.881 65 D CB 1.512 42.253 40.800 -0.098 0.000 1.164 65 D HN 0.701 nan 8.370 nan 0.000 0.467 66 A N 3.892 126.642 122.820 -0.117 0.000 1.877 66 A HA -0.185 4.135 4.320 0.000 0.000 0.216 66 A C 1.987 179.532 177.584 -0.065 0.000 1.186 66 A CA 2.437 54.420 52.037 -0.090 0.000 0.620 66 A CB -0.950 18.013 19.000 -0.061 0.000 0.822 66 A HN 0.768 nan 8.150 nan 0.000 0.443 67 D N -0.970 119.399 120.400 -0.052 0.000 2.075 67 D HA -0.120 4.520 4.640 0.000 0.000 0.196 67 D C 2.202 178.479 176.300 -0.038 0.000 0.985 67 D CA 2.697 56.675 54.000 -0.037 0.000 0.834 67 D CB -1.416 nan 40.800 nan 0.000 0.987 67 D HN 0.664 nan 8.370 nan 0.000 0.452 68 T N -3.559 110.969 114.554 -0.043 0.000 2.995 68 T HA 0.000 4.350 4.350 0.000 0.000 0.269 68 T C 1.318 175.995 174.700 -0.038 0.000 1.091 68 T CA 1.575 63.654 62.100 -0.036 0.000 1.128 68 T CB 0.026 68.873 68.868 -0.035 0.000 0.891 68 T HN 0.335 nan 8.240 nan 0.000 0.492 69 K N -0.002 120.355 120.400 -0.072 0.000 3.500 69 K HA -0.119 4.201 4.320 0.000 0.000 0.313 69 K C -0.082 176.467 176.600 -0.085 0.000 1.338 69 K CA 0.582 56.812 56.287 -0.095 0.000 0.963 69 K CB -2.474 30.003 32.500 -0.038 0.000 1.267 69 K HN 0.586 nan 8.250 nan 0.000 0.448 70 I N 0.638 121.182 120.570 -0.044 0.000 2.395 70 I HA 0.128 4.298 4.170 0.000 0.000 0.289 70 I C 0.712 176.863 176.117 0.057 0.000 1.023 70 I CA -0.565 60.785 61.300 0.084 0.000 1.350 70 I CB 0.404 38.422 38.000 0.031 0.000 1.409 70 I HN -0.045 nan 8.210 nan 0.000 0.507 71 W N 6.260 127.713 121.300 0.255 0.000 2.287 71 W HA 0.189 4.849 4.660 0.000 0.000 0.313 71 W C 0.472 177.109 176.519 0.197 0.000 1.267 71 W CA -0.128 57.324 57.345 0.178 0.000 1.201 71 W CB 0.527 30.044 29.460 0.095 0.000 1.196 71 W HN 0.529 nan 8.180 nan 0.000 0.536 72 N N 1.768 120.680 118.700 0.353 0.000 2.671 72 N HA 0.783 5.523 4.740 0.000 0.000 0.303 72 N C 0.564 176.210 175.510 0.226 0.000 1.277 72 N CA 0.038 53.228 53.050 0.232 0.000 0.933 72 N CB 0.049 38.616 38.487 0.132 0.000 1.190 72 N HN 0.687 nan 8.380 nan 0.000 0.600 73 G N -0.734 108.148 108.800 0.138 0.000 2.641 73 G HA2 -0.314 3.646 3.960 0.000 0.000 0.254 73 G HA3 -0.314 3.646 3.960 0.000 0.000 0.254 73 G C 0.674 175.610 174.900 0.060 0.000 1.315 73 G CA 0.537 45.689 45.100 0.086 0.000 0.907 73 G HN 0.682 nan 8.290 nan 0.000 0.572 74 M N -0.589 119.015 119.600 0.005 0.000 2.149 74 M HA -0.118 4.363 4.480 0.000 0.000 0.261 74 M C 2.777 179.055 176.300 -0.035 0.000 1.064 74 M CA 2.059 57.341 55.300 -0.030 0.000 1.102 74 M CB -0.603 31.958 32.600 -0.065 0.000 1.369 74 M HN 0.386 nan 8.290 nan 0.000 0.408 75 V N 0.339 120.247 119.914 -0.010 0.000 2.287 75 V HA -0.215 3.905 4.120 0.000 0.000 0.248 75 V C 2.609 178.619 176.094 -0.140 0.000 1.053 75 V CA 2.269 64.487 62.300 -0.136 0.000 1.027 75 V CB -1.713 30.021 31.823 -0.147 0.000 0.646 75 V HN 0.629 nan 8.190 nan 0.000 0.447 76 G N -0.670 108.179 108.800 0.082 0.000 2.440 76 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 76 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 76 G C 1.458 176.453 174.900 0.159 0.000 1.154 76 G CA 0.852 46.079 45.100 0.212 0.000 0.767 76 G HN 0.578 nan 8.290 nan 0.000 0.552 77 E N -0.397 119.857 120.200 0.090 0.000 2.110 77 E HA -0.088 4.262 4.350 0.000 0.000 0.193 77 E C 2.444 179.032 176.600 -0.020 0.000 0.988 77 E CA 0.467 56.902 56.400 0.058 0.000 0.804 77 E CB -0.104 29.606 29.700 0.015 0.000 0.745 77 E HN 0.264 nan 8.360 nan 0.000 0.458 78 L N 0.209 121.370 121.223 -0.103 0.000 2.044 78 L HA -0.126 4.214 4.340 0.000 0.000 0.205 78 L C 2.321 179.056 176.870 -0.225 0.000 1.075 78 L CA 1.122 55.862 54.840 -0.167 0.000 0.747 78 L CB -0.648 41.276 42.059 -0.226 0.000 0.903 78 L HN -0.017 nan 8.230 nan 0.000 0.435 79 V N -1.444 118.262 119.914 -0.346 0.000 2.332 79 V HA -0.308 3.812 4.120 0.000 0.000 0.248 79 V C 1.752 177.515 176.094 -0.552 0.000 1.055 79 V CA 1.668 63.640 62.300 -0.547 0.000 1.038 79 V CB -0.713 30.619 31.823 -0.818 0.000 0.651 79 V HN 0.427 nan 8.190 nan 0.000 0.450 80 Y N 0.032 120.313 120.300 -0.032 0.000 2.493 80 Y HA 0.452 5.003 4.550 0.000 0.000 0.275 80 Y C 1.795 177.679 175.900 -0.026 0.000 1.183 80 Y CA 0.370 58.463 58.100 -0.013 0.000 1.258 80 Y CB 0.024 38.490 38.460 0.010 0.000 1.108 80 Y HN 0.320 nan 8.280 nan 0.000 0.521 81 G N 0.377 109.187 108.800 0.017 0.000 2.153 81 G HA2 -0.310 3.650 3.960 0.000 0.000 0.252 81 G HA3 -0.310 3.650 3.960 0.000 0.000 0.252 81 G C 1.238 176.143 174.900 0.009 0.000 0.994 81 G CA 0.370 45.468 45.100 -0.004 0.000 0.698 81 G HN 0.243 nan 8.290 nan 0.000 0.521 82 K N -0.275 120.143 120.400 0.031 0.000 2.366 82 K HA 0.462 4.782 4.320 0.000 0.000 0.198 82 K C 1.222 177.818 176.600 -0.007 0.000 1.044 82 K CA 1.291 57.592 56.287 0.023 0.000 0.973 82 K CB 0.166 32.694 32.500 0.046 0.000 0.767 82 K HN 1.177 nan 8.250 nan 0.000 0.475 83 A N 0.485 123.288 122.820 -0.029 0.000 2.556 83 A HA 0.432 4.753 4.320 0.000 0.000 0.294 83 A C -0.475 177.062 177.584 -0.079 0.000 1.091 83 A CA -0.673 51.334 52.037 -0.050 0.000 0.704 83 A CB 1.178 20.147 19.000 -0.052 0.000 1.300 83 A HN -0.067 nan 8.150 nan 0.000 0.406 84 D N -0.065 120.278 120.400 -0.095 0.000 2.327 84 D HA 0.214 4.854 4.640 0.000 0.000 0.205 84 D C 0.082 176.291 176.300 -0.152 0.000 0.989 84 D CA 1.163 55.085 54.000 -0.129 0.000 0.873 84 D CB 0.812 41.519 40.800 -0.156 0.000 0.955 84 D HN 0.466 nan 8.370 nan 0.000 0.515 85 I N -0.245 120.244 120.570 -0.135 0.000 2.828 85 I HA 0.410 4.580 4.170 0.000 0.000 0.295 85 I C -2.055 174.003 176.117 -0.098 0.000 1.459 85 I CA -0.784 60.440 61.300 -0.128 0.000 1.015 85 I CB 2.085 39.999 38.000 -0.143 0.000 1.345 85 I HN -0.196 nan 8.210 nan 0.000 0.449 86 A N 7.827 130.595 122.820 -0.087 0.000 2.304 86 A HA 0.796 5.116 4.320 0.000 0.000 0.314 86 A C -1.013 176.555 177.584 -0.027 0.000 1.187 86 A CA -0.385 51.614 52.037 -0.064 0.000 0.810 86 A CB 0.666 19.626 19.000 -0.066 0.000 1.183 86 A HN 0.570 nan 8.150 nan 0.000 0.487 87 I N 2.699 123.240 120.570 -0.048 0.000 2.502 87 I HA 0.563 4.733 4.170 0.000 0.000 0.276 87 I C 0.219 176.304 176.117 -0.053 0.000 1.057 87 I CA 0.144 61.408 61.300 -0.061 0.000 1.163 87 I CB 1.061 38.986 38.000 -0.124 0.000 1.288 87 I HN 0.766 nan 8.210 nan 0.000 0.479 88 A N 7.037 129.866 122.820 0.014 0.000 2.599 88 A HA 0.762 5.082 4.320 0.000 0.000 0.290 88 A C -2.766 174.773 177.584 -0.076 0.000 1.101 88 A CA -1.092 50.918 52.037 -0.045 0.000 0.674 88 A CB 1.469 20.413 19.000 -0.094 0.000 1.277 88 A HN 0.283 nan 8.150 nan 0.000 0.419 89 P HA 0.241 nan 4.420 nan 0.000 0.231 89 P C -0.834 175.960 177.300 -0.843 0.000 1.756 89 P CA 0.217 62.512 63.100 -1.342 0.000 0.990 89 P CB -0.403 30.175 31.700 -1.868 0.000 1.973 90 L N 2.063 123.123 121.223 -0.271 0.000 2.257 90 L HA 0.335 4.675 4.340 0.000 0.000 0.290 90 L C 0.085 177.019 176.870 0.106 0.000 1.044 90 L CA 0.030 54.923 54.840 0.088 0.000 0.810 90 L CB 0.990 43.210 42.059 0.267 0.000 1.193 90 L HN -0.058 nan 8.230 nan 0.000 0.425 91 T N 6.326 120.927 114.554 0.077 0.000 2.870 91 T HA 0.331 4.681 4.350 0.000 0.000 0.300 91 T C 0.517 175.036 174.700 -0.302 0.000 0.989 91 T CA 0.029 62.113 62.100 -0.027 0.000 1.139 91 T CB 0.001 68.852 68.868 -0.029 0.000 0.920 91 T HN 0.401 nan 8.240 nan 0.000 0.537 92 I N 4.586 124.780 120.570 -0.628 0.000 2.505 92 I HA 0.189 4.359 4.170 0.000 0.000 0.287 92 I C 1.146 177.001 176.117 -0.436 0.000 1.104 92 I CA -0.012 60.632 61.300 -1.093 0.000 1.387 92 I CB 0.011 37.478 38.000 -0.887 0.000 1.404 92 I HN 0.713 nan 8.210 nan 0.000 0.528 93 T N 2.748 117.170 114.554 -0.219 0.000 2.906 93 T HA 0.343 4.693 4.350 0.000 0.000 0.295 93 T C 0.490 175.219 174.700 0.049 0.000 1.075 93 T CA -0.907 61.171 62.100 -0.037 0.000 1.005 93 T CB 1.891 70.784 68.868 0.041 0.000 1.136 93 T HN 0.360 nan 8.240 nan 0.000 0.498 94 L N 2.545 123.793 121.223 0.042 0.000 2.017 94 L HA -0.010 4.330 4.340 0.000 0.000 0.208 94 L C 2.670 179.602 176.870 0.103 0.000 1.073 94 L CA 2.541 57.416 54.840 0.059 0.000 0.745 94 L CB -1.033 41.046 42.059 0.033 0.000 0.894 94 L HN 0.787 nan 8.230 nan 0.000 0.432 95 V N -2.273 117.723 119.914 0.136 0.000 2.469 95 V HA -0.234 3.886 4.120 0.000 0.000 0.251 95 V C 2.559 178.801 176.094 0.246 0.000 1.064 95 V CA 1.948 64.383 62.300 0.225 0.000 1.066 95 V CB -1.060 30.937 31.823 0.290 0.000 0.667 95 V HN 0.496 nan 8.190 nan 0.000 0.461 96 R N -0.071 120.541 120.500 0.188 0.000 2.075 96 R HA 0.018 4.358 4.340 0.000 0.000 0.226 96 R C 2.478 178.781 176.300 0.004 0.000 1.114 96 R CA 1.260 57.377 56.100 0.028 0.000 0.972 96 R CB -0.344 30.100 30.300 0.240 0.000 0.869 96 R HN 0.549 nan 8.270 nan 0.000 0.437 97 E N 0.978 121.285 120.200 0.179 0.000 2.267 97 E HA -0.208 4.142 4.350 0.000 0.000 0.197 97 E C 1.553 178.162 176.600 0.015 0.000 0.998 97 E CA 1.079 57.558 56.400 0.131 0.000 0.830 97 E CB 0.081 29.884 29.700 0.172 0.000 0.751 97 E HN 0.462 nan 8.360 nan 0.000 0.491 98 E N 0.032 120.243 120.200 0.018 0.000 2.208 98 E HA -0.120 4.230 4.350 0.000 0.000 0.193 98 E C 2.142 178.709 176.600 -0.055 0.000 0.988 98 E CA 1.263 57.668 56.400 0.008 0.000 0.828 98 E CB 0.234 29.971 29.700 0.062 0.000 0.763 98 E HN 0.208 nan 8.360 nan 0.000 0.478 99 V N -1.337 118.481 119.914 -0.160 0.000 3.523 99 V HA 0.248 4.368 4.120 0.000 0.000 0.255 99 V C 0.782 176.668 176.094 -0.346 0.000 1.226 99 V CA -0.163 61.970 62.300 -0.279 0.000 1.092 99 V CB -0.232 31.313 31.823 -0.464 0.000 0.817 99 V HN 0.128 nan 8.190 nan 0.000 0.458 100 I N -2.584 117.763 120.570 -0.373 0.000 3.145 100 I HA 0.748 4.918 4.170 0.000 0.000 0.313 100 I C -1.513 174.386 176.117 -0.364 0.000 1.122 100 I CA -0.865 60.190 61.300 -0.408 0.000 0.987 100 I CB 2.102 39.766 38.000 -0.560 0.000 1.236 100 I HN -0.206 nan 8.210 nan 0.000 0.453 101 D N 2.283 122.480 120.400 -0.340 0.000 2.177 101 D HA 0.529 5.169 4.640 0.000 0.000 0.247 101 D C -1.234 174.883 176.300 -0.305 0.000 1.063 101 D CA 0.312 54.179 54.000 -0.221 0.000 0.867 101 D CB 1.658 42.383 40.800 -0.126 0.000 1.168 101 D HN 0.292 nan 8.370 nan 0.000 0.445 102 F N 0.466 120.399 119.950 -0.028 0.000 2.522 102 F HA 0.271 4.798 4.527 0.000 0.000 0.324 102 F C 1.130 176.940 175.800 0.017 0.000 1.077 102 F CA -0.800 57.199 58.000 -0.001 0.000 0.944 102 F CB 1.470 40.471 39.000 0.001 0.000 1.175 102 F HN 0.148 nan 8.300 nan 0.000 0.468 103 S N 1.947 117.812 115.700 0.276 0.000 2.641 103 S HA 0.415 4.885 4.470 0.000 0.000 0.261 103 S C -0.026 174.673 174.600 0.165 0.000 1.257 103 S CA -1.018 57.290 58.200 0.179 0.000 0.983 103 S CB 0.587 63.892 63.200 0.174 0.000 0.990 103 S HN 0.377 nan 8.310 nan 0.000 0.572 104 K N 1.760 122.226 120.400 0.109 0.000 2.336 104 K HA 0.268 4.588 4.320 0.000 0.000 0.262 104 K C -2.327 174.320 176.600 0.079 0.000 0.992 104 K CA -1.743 54.584 56.287 0.066 0.000 0.927 104 K CB -0.500 32.028 32.500 0.047 0.000 0.956 104 K HN 0.535 nan 8.250 nan 0.000 0.495 105 P HA -0.007 nan 4.420 nan 0.000 0.268 105 P C 0.135 177.466 177.300 0.051 0.000 1.204 105 P CA 0.112 63.181 63.100 -0.051 0.000 0.768 105 P CB 0.132 31.738 31.700 -0.158 0.000 0.842 106 F N 0.856 120.858 119.950 0.086 0.000 2.749 106 F HA 0.514 5.041 4.527 0.000 0.000 0.300 106 F C 0.545 176.421 175.800 0.126 0.000 1.103 106 F CA -0.383 57.692 58.000 0.125 0.000 1.342 106 F CB 0.243 39.356 39.000 0.188 0.000 1.098 106 F HN 0.108 nan 8.300 nan 0.000 0.586 107 M N 0.654 120.088 119.600 -0.276 0.000 2.365 107 M HA 0.429 4.909 4.480 0.000 0.000 0.288 107 M C -1.511 174.533 176.300 -0.427 0.000 1.152 107 M CA -0.300 54.843 55.300 -0.263 0.000 0.948 107 M CB 2.081 34.551 32.600 -0.216 0.000 1.729 107 M HN -0.075 nan 8.290 nan 0.000 0.487 108 S N 5.096 120.599 115.700 -0.328 0.000 2.617 108 S HA 0.913 5.383 4.470 0.000 0.000 0.283 108 S C -0.898 173.470 174.600 -0.387 0.000 1.189 108 S CA -0.796 57.204 58.200 -0.335 0.000 1.036 108 S CB 1.529 64.601 63.200 -0.213 0.000 1.014 108 S HN 0.612 nan 8.310 nan 0.000 0.522 109 L N -1.178 119.811 121.223 -0.390 0.000 3.064 109 L HA 0.989 5.329 4.340 0.000 0.000 0.282 109 L C -0.593 176.101 176.870 -0.294 0.000 1.045 109 L CA -0.777 53.855 54.840 -0.347 0.000 0.986 109 L CB 0.870 42.650 42.059 -0.464 0.000 1.571 109 L HN 0.832 nan 8.230 nan 0.000 0.377 110 G N -0.141 108.507 108.800 -0.253 0.000 2.673 110 G HA2 0.586 4.546 3.960 0.000 0.000 0.292 110 G HA3 0.586 4.546 3.960 0.000 0.000 0.292 110 G C -1.351 173.395 174.900 -0.257 0.000 1.450 110 G CA -0.772 44.169 45.100 -0.264 0.000 0.837 110 G HN 0.660 nan 8.290 nan 0.000 0.505 111 I N 1.525 121.881 120.570 -0.357 0.000 2.692 111 I HA 0.340 4.510 4.170 0.000 0.000 0.284 111 I C 0.967 176.946 176.117 -0.230 0.000 1.159 111 I CA 0.476 61.577 61.300 -0.331 0.000 1.423 111 I CB 1.109 38.775 38.000 -0.556 0.000 1.380 111 I HN 0.631 nan 8.210 nan 0.000 0.580 112 S N 5.844 121.460 115.700 -0.140 0.000 2.685 112 S HA 0.721 5.191 4.470 0.000 0.000 0.282 112 S C -0.790 173.776 174.600 -0.056 0.000 1.159 112 S CA -0.977 57.175 58.200 -0.080 0.000 0.833 112 S CB 1.632 64.806 63.200 -0.043 0.000 1.151 112 S HN 0.383 nan 8.310 nan 0.000 0.485 113 I N 1.471 122.023 120.570 -0.030 0.000 2.354 113 I HA 0.424 4.594 4.170 0.000 0.000 0.292 113 I C -0.316 175.803 176.117 0.004 0.000 0.989 113 I CA -0.482 60.802 61.300 -0.028 0.000 1.188 113 I CB 1.728 39.706 38.000 -0.037 0.000 1.342 113 I HN 0.655 nan 8.210 nan 0.000 0.457 114 M N 8.604 128.221 119.600 0.028 0.000 2.205 114 M HA 0.637 5.117 4.480 0.000 0.000 0.344 114 M C -1.210 175.127 176.300 0.063 0.000 1.085 114 M CA -0.539 54.808 55.300 0.078 0.000 1.001 114 M CB 1.245 33.943 32.600 0.163 0.000 1.626 114 M HN 0.620 nan 8.290 nan 0.000 0.442 115 I N 1.175 121.776 120.570 0.051 0.000 2.892 115 I HA 0.653 4.823 4.170 0.000 0.000 0.306 115 I C -0.945 175.204 176.117 0.053 0.000 1.078 115 I CA -1.137 60.186 61.300 0.040 0.000 1.032 115 I CB 1.777 39.787 38.000 0.016 0.000 1.229 115 I HN 0.622 nan 8.210 nan 0.000 0.435 116 K N 2.972 123.405 120.400 0.055 0.000 2.326 116 K HA 0.242 4.562 4.320 0.000 0.000 0.275 116 K C -0.418 176.204 176.600 0.037 0.000 1.018 116 K CA -0.066 56.252 56.287 0.052 0.000 0.962 116 K CB 0.675 33.210 32.500 0.058 0.000 0.953 116 K HN 0.581 nan 8.250 nan 0.000 0.475 117 K N 2.171 122.590 120.400 0.033 0.000 2.472 117 K HA 0.068 4.388 4.320 0.000 0.000 0.280 117 K C 0.701 177.313 176.600 0.021 0.000 1.028 117 K CA 1.216 57.518 56.287 0.025 0.000 1.045 117 K CB 0.335 32.848 32.500 0.022 0.000 0.902 117 K HN 0.912 nan 8.250 nan 0.000 0.478 118 G N 2.165 110.975 108.800 0.017 0.000 2.376 118 G HA2 -0.235 3.725 3.960 0.000 0.000 0.208 118 G HA3 -0.235 3.725 3.960 0.000 0.000 0.208 118 G C 0.165 175.072 174.900 0.013 0.000 1.032 118 G CA -0.290 44.819 45.100 0.015 0.000 0.641 118 G HN 0.577 nan 8.290 nan 0.000 0.503 119 T N 4.134 118.697 114.554 0.015 0.000 2.822 119 T HA 0.385 4.735 4.350 0.000 0.000 0.288 119 T C -1.760 172.941 174.700 0.001 0.000 0.991 119 T CA 0.315 62.422 62.100 0.011 0.000 1.176 119 T CB 1.209 70.085 68.868 0.014 0.000 0.951 119 T HN 0.071 nan 8.240 nan 0.000 0.526 120 P HA 0.204 nan 4.420 nan 0.000 0.271 120 P C -0.587 176.702 177.300 -0.019 0.000 1.601 120 P CA 0.317 63.413 63.100 -0.008 0.000 0.856 120 P CB -0.416 31.280 31.700 -0.006 0.000 1.820 121 I N -0.206 120.351 120.570 -0.023 0.000 2.533 121 I HA 0.325 4.495 4.170 0.000 0.000 0.290 121 I C 1.045 177.145 176.117 -0.028 0.000 1.056 121 I CA -0.258 61.019 61.300 -0.038 0.000 1.057 121 I CB 2.153 40.116 38.000 -0.063 0.000 1.240 121 I HN -0.140 nan 8.210 nan 0.000 0.423 122 E N 3.328 123.511 120.200 -0.027 0.000 2.539 122 E HA 0.516 4.866 4.350 0.000 0.000 0.215 122 E C 0.366 176.957 176.600 -0.015 0.000 0.965 122 E CA 0.746 57.136 56.400 -0.017 0.000 1.019 122 E CB 0.545 nan 29.700 nan 0.000 1.059 122 E HN 0.691 nan 8.360 nan 0.000 0.496 123 S N -3.222 112.463 115.700 -0.025 0.000 2.661 123 S HA 0.689 5.159 4.470 0.000 0.000 0.268 123 S C 1.312 175.897 174.600 -0.024 0.000 1.162 123 S CA 0.070 58.264 58.200 -0.009 0.000 0.817 123 S CB 0.961 64.164 63.200 0.005 0.000 1.141 123 S HN 0.841 nan 8.310 nan 0.000 0.477 124 A N 0.489 123.331 122.820 0.037 0.000 1.929 124 A HA 0.059 4.380 4.320 0.000 0.000 0.216 124 A C 1.917 179.517 177.584 0.028 0.000 1.176 124 A CA 1.642 53.719 52.037 0.068 0.000 0.628 124 A CB -1.155 18.038 19.000 0.322 0.000 0.816 124 A HN 0.924 nan 8.150 nan 0.000 0.444 125 E N -0.050 120.170 120.200 0.033 0.000 2.085 125 E HA -0.262 4.088 4.350 0.000 0.000 0.194 125 E C 1.246 177.828 176.600 -0.030 0.000 0.994 125 E CA 1.520 57.921 56.400 0.000 0.000 0.801 125 E CB -0.127 29.567 29.700 -0.009 0.000 0.743 125 E HN 0.539 nan 8.360 nan 0.000 0.453 126 D N 0.500 120.872 120.400 -0.046 0.000 2.097 126 D HA -0.169 4.471 4.640 0.000 0.000 0.195 126 D C 2.148 178.379 176.300 -0.115 0.000 0.989 126 D CA 0.794 54.755 54.000 -0.065 0.000 0.827 126 D CB -0.378 40.385 40.800 -0.061 0.000 0.966 126 D HN 0.232 nan 8.370 nan 0.000 0.456 127 L N 1.015 122.114 121.223 -0.206 0.000 2.013 127 L HA -0.222 4.118 4.340 0.000 0.000 0.212 127 L C 2.534 179.225 176.870 -0.299 0.000 1.073 127 L CA 1.651 56.236 54.840 -0.426 0.000 0.753 127 L CB -0.612 40.936 42.059 -0.853 0.000 0.890 127 L HN 0.109 nan 8.230 nan 0.000 0.432 128 S N -0.794 114.814 115.700 -0.154 0.000 2.447 128 S HA -0.143 4.327 4.470 0.000 0.000 0.233 128 S C 1.673 176.275 174.600 0.002 0.000 1.006 128 S CA 0.745 58.948 58.200 0.006 0.000 0.957 128 S CB -0.214 63.027 63.200 0.067 0.000 0.773 128 S HN 0.413 nan 8.310 nan 0.000 0.507 129 K N 0.920 121.303 120.400 -0.028 0.000 2.374 129 K HA 0.178 4.498 4.320 0.000 0.000 0.196 129 K C 0.903 177.488 176.600 -0.025 0.000 1.023 129 K CA 0.002 56.278 56.287 -0.018 0.000 1.103 129 K CB 0.168 32.656 32.500 -0.019 0.000 0.848 129 K HN 0.618 nan 8.250 nan 0.000 0.528 130 Q N -0.335 119.442 119.800 -0.039 0.000 2.552 130 Q HA 0.274 4.614 4.340 0.000 0.000 0.289 130 Q C -0.265 175.700 176.000 -0.057 0.000 1.097 130 Q CA -0.288 55.493 55.803 -0.037 0.000 0.812 130 Q CB 1.909 30.626 28.738 -0.035 0.000 1.460 130 Q HN -0.118 nan 8.270 nan 0.000 0.452 131 T N -0.128 114.397 114.554 -0.049 0.000 2.992 131 T HA 0.026 4.376 4.350 0.000 0.000 0.255 131 T C 1.068 175.749 174.700 -0.031 0.000 0.938 131 T CA 0.618 62.675 62.100 -0.071 0.000 0.895 131 T CB 0.291 69.141 68.868 -0.030 0.000 1.221 131 T HN 0.713 nan 8.240 nan 0.000 0.512 132 E N 1.667 121.862 120.200 -0.009 0.000 2.153 132 E HA -0.014 4.336 4.350 0.000 0.000 0.194 132 E C 0.376 176.994 176.600 0.030 0.000 0.988 132 E CA 0.859 57.266 56.400 0.012 0.000 0.811 132 E CB -0.317 29.390 29.700 0.011 0.000 0.746 132 E HN 0.444 nan 8.360 nan 0.000 0.466 133 I N 1.745 122.333 120.570 0.030 0.000 2.321 133 I HA 0.348 4.518 4.170 0.000 0.000 0.291 133 I C 0.066 176.253 176.117 0.116 0.000 0.998 133 I CA -0.961 60.380 61.300 0.069 0.000 1.227 133 I CB 1.423 39.449 38.000 0.044 0.000 1.368 133 I HN 0.129 nan 8.210 nan 0.000 0.466 134 A N 6.989 129.904 122.820 0.158 0.000 2.287 134 A HA 0.721 5.041 4.320 0.000 0.000 0.273 134 A C -0.959 176.736 177.584 0.186 0.000 1.091 134 A CA 0.001 52.155 52.037 0.195 0.000 0.817 134 A CB 0.502 19.684 19.000 0.303 0.000 1.069 134 A HN 0.719 nan 8.150 nan 0.000 0.492 135 Y N -2.513 117.829 120.300 0.069 0.000 2.565 135 Y HA 0.691 5.241 4.550 0.000 0.000 0.330 135 Y C -0.095 175.784 175.900 -0.034 0.000 1.150 135 Y CA -0.524 57.446 58.100 -0.217 0.000 1.055 135 Y CB 0.539 38.879 38.460 -0.200 0.000 1.337 135 Y HN 1.138 nan 8.280 nan 0.000 0.457 136 G N 0.211 109.034 108.800 0.037 0.000 2.782 136 G HA2 0.710 4.670 3.960 0.000 0.000 0.304 136 G HA3 0.710 4.670 3.960 0.000 0.000 0.304 136 G C -1.183 173.864 174.900 0.245 0.000 1.315 136 G CA -0.404 44.731 45.100 0.058 0.000 0.791 136 G HN 1.273 nan 8.290 nan 0.000 0.519 137 T N -2.746 112.062 114.554 0.422 0.000 2.778 137 T HA 0.633 4.983 4.350 0.000 0.000 0.293 137 T C -0.786 174.292 174.700 0.630 0.000 1.144 137 T CA -0.622 61.720 62.100 0.403 0.000 1.010 137 T CB 1.421 70.522 68.868 0.389 0.000 1.325 137 T HN 1.003 nan 8.240 nan 0.000 0.515 138 L N 1.454 122.948 121.223 0.451 0.000 2.485 138 L HA 0.323 4.663 4.340 0.000 0.000 0.275 138 L C 1.218 178.291 176.870 0.338 0.000 1.207 138 L CA 0.477 55.573 54.840 0.427 0.000 0.855 138 L CB 0.344 42.586 42.059 0.305 0.000 1.114 138 L HN 0.916 nan 8.230 nan 0.000 0.485 139 D N 0.623 121.191 120.400 0.279 0.000 2.224 139 D HA -0.083 4.557 4.640 0.000 0.000 0.205 139 D C 0.693 177.029 176.300 0.059 0.000 0.965 139 D CA 1.260 55.339 54.000 0.132 0.000 0.852 139 D CB 0.403 41.284 40.800 0.136 0.000 0.947 139 D HN 0.446 nan 8.370 nan 0.000 0.494 140 S N -0.691 115.083 115.700 0.125 0.000 2.474 140 S HA 0.605 5.076 4.470 0.000 0.000 0.224 140 S C -0.098 174.596 174.600 0.156 0.000 1.209 140 S CA -0.251 58.018 58.200 0.114 0.000 1.212 140 S CB -0.024 63.251 63.200 0.126 0.000 1.137 140 S HN 0.278 nan 8.310 nan 0.000 0.446 141 G N 0.498 109.367 108.800 0.114 0.000 3.135 141 G HA2 0.441 4.401 3.960 0.000 0.000 0.278 141 G HA3 0.441 4.401 3.960 0.000 0.000 0.278 141 G C 0.766 175.695 174.900 0.048 0.000 1.302 141 G CA 0.038 45.182 45.100 0.074 0.000 0.880 141 G HN 0.466 nan 8.290 nan 0.000 0.574 142 S N -1.174 114.528 115.700 0.004 0.000 2.428 142 S HA -0.071 4.399 4.470 0.000 0.000 0.230 142 S C 2.012 176.632 174.600 0.032 0.000 1.014 142 S CA 2.082 60.289 58.200 0.013 0.000 0.957 142 S CB -0.463 62.725 63.200 -0.021 0.000 0.784 142 S HN 0.442 nan 8.310 nan 0.000 0.499 143 T N 2.262 116.834 114.554 0.030 0.000 2.737 143 T HA -0.024 4.326 4.350 0.000 0.000 0.265 143 T C 1.744 176.616 174.700 0.287 0.000 1.038 143 T CA 1.555 63.717 62.100 0.104 0.000 1.144 143 T CB -0.282 68.630 68.868 0.074 0.000 0.866 143 T HN 0.525 nan 8.240 nan 0.000 0.434 144 K N 0.731 121.268 120.400 0.228 0.000 2.057 144 K HA -0.136 4.184 4.320 0.000 0.000 0.207 144 K C 2.282 178.899 176.600 0.028 0.000 1.049 144 K CA 1.145 57.575 56.287 0.238 0.000 0.931 144 K CB 0.050 32.619 32.500 0.115 0.000 0.714 144 K HN 0.122 nan 8.250 nan 0.000 0.440 145 E N 0.139 120.330 120.200 -0.015 0.000 2.110 145 E HA -0.201 4.149 4.350 0.000 0.000 0.193 145 E C 1.728 178.236 176.600 -0.154 0.000 0.988 145 E CA 0.919 57.249 56.400 -0.118 0.000 0.804 145 E CB -0.333 29.339 29.700 -0.047 0.000 0.745 145 E HN 0.367 nan 8.360 nan 0.000 0.458 146 F N 0.492 120.319 119.950 -0.206 0.000 2.095 146 F HA -0.226 4.301 4.527 0.000 0.000 0.298 146 F C 1.993 177.555 175.800 -0.397 0.000 1.104 146 F CA 1.360 59.167 58.000 -0.322 0.000 1.232 146 F CB -0.300 38.441 39.000 -0.431 0.000 0.987 146 F HN -0.100 nan 8.300 nan 0.000 0.475 147 F N 0.482 120.370 119.950 -0.102 0.000 2.206 147 F HA -0.018 4.509 4.527 0.000 0.000 0.298 147 F C 2.694 178.123 175.800 -0.619 0.000 1.090 147 F CA 1.581 59.505 58.000 -0.127 0.000 1.323 147 F CB -0.853 38.337 39.000 0.316 0.000 1.028 147 F HN -0.136 nan 8.300 nan 0.000 0.492 148 R N 0.904 120.777 120.500 -1.045 0.000 2.091 148 R HA -0.159 4.181 4.340 0.000 0.000 0.238 148 R C 2.235 178.079 176.300 -0.761 0.000 1.136 148 R CA 1.859 56.949 56.100 -1.683 0.000 0.959 148 R CB -0.216 29.366 30.300 -1.196 0.000 0.856 148 R HN 0.210 nan 8.270 nan 0.000 0.437 149 R N 0.466 120.667 120.500 -0.498 0.000 2.359 149 R HA 0.147 4.487 4.340 0.000 0.000 0.231 149 R C 0.548 176.664 176.300 -0.307 0.000 0.913 149 R CA 0.506 56.413 56.100 -0.322 0.000 1.075 149 R CB -0.243 nan 30.300 nan 0.000 1.087 149 R HN 0.234 nan 8.270 nan 0.000 0.515 150 S N -0.251 115.229 115.700 -0.367 0.000 2.565 150 S HA 0.471 4.941 4.470 0.000 0.000 0.274 150 S C 1.301 175.837 174.600 -0.106 0.000 1.309 150 S CA 0.447 58.458 58.200 -0.315 0.000 1.043 150 S CB 1.339 64.283 63.200 -0.426 0.000 0.939 150 S HN 0.639 nan 8.310 nan 0.000 0.504 151 K N 3.654 124.005 120.400 -0.081 0.000 2.360 151 K HA 0.395 4.715 4.320 0.000 0.000 0.196 151 K C 0.560 177.148 176.600 -0.021 0.000 1.049 151 K CA 0.145 56.413 56.287 -0.031 0.000 1.049 151 K CB -0.548 nan 32.500 nan 0.000 0.881 151 K HN 0.802 nan 8.250 nan 0.000 0.542 152 I N 1.565 122.116 120.570 -0.032 0.000 2.683 152 I HA 0.088 4.258 4.170 0.000 0.000 0.286 152 I C 2.041 178.094 176.117 -0.106 0.000 1.175 152 I CA -0.140 61.096 61.300 -0.106 0.000 1.429 152 I CB 1.316 39.185 38.000 -0.219 0.000 1.371 152 I HN 0.353 nan 8.210 nan 0.000 0.569 153 A N 6.417 129.172 122.820 -0.108 0.000 1.881 153 A HA -0.189 4.132 4.320 0.000 0.000 0.219 153 A C 2.191 179.754 177.584 -0.035 0.000 1.215 153 A CA 2.308 54.312 52.037 -0.055 0.000 0.648 153 A CB -0.854 18.112 19.000 -0.057 0.000 0.832 153 A HN 0.635 nan 8.150 nan 0.000 0.455 154 V N -1.010 118.813 119.914 -0.152 0.000 2.343 154 V HA -0.222 3.898 4.120 0.000 0.000 0.247 154 V C 2.382 178.604 176.094 0.213 0.000 1.051 154 V CA 2.103 64.370 62.300 -0.056 0.000 1.036 154 V CB -0.965 30.759 31.823 -0.165 0.000 0.654 154 V HN 0.561 nan 8.190 nan 0.000 0.451 155 F N 0.311 120.410 119.950 0.248 0.000 2.206 155 F HA -0.090 4.438 4.527 0.000 0.000 0.298 155 F C 2.392 178.448 175.800 0.426 0.000 1.090 155 F CA 1.066 59.318 58.000 0.420 0.000 1.323 155 F CB -1.097 38.018 39.000 0.192 0.000 1.028 155 F HN 0.289 nan 8.300 nan 0.000 0.492 156 D N 0.880 121.520 120.400 0.400 0.000 2.117 156 D HA -0.213 4.427 4.640 0.000 0.000 0.198 156 D C 2.135 178.643 176.300 0.348 0.000 0.982 156 D CA 1.167 55.370 54.000 0.338 0.000 0.828 156 D CB 0.050 40.962 40.800 0.186 0.000 0.967 156 D HN 0.268 nan 8.370 nan 0.000 0.464 157 K N -0.150 120.418 120.400 0.280 0.000 2.097 157 K HA -0.078 4.242 4.320 0.000 0.000 0.205 157 K C 2.411 179.202 176.600 0.319 0.000 1.050 157 K CA 0.966 57.397 56.287 0.239 0.000 0.938 157 K CB -0.045 32.555 32.500 0.167 0.000 0.718 157 K HN 0.126 nan 8.250 nan 0.000 0.442 158 M N -0.760 119.099 119.600 0.433 0.000 2.200 158 M HA -0.118 4.362 4.480 0.000 0.000 0.265 158 M C 2.012 178.585 176.300 0.455 0.000 1.066 158 M CA 1.294 56.900 55.300 0.509 0.000 1.127 158 M CB -0.376 32.546 32.600 0.537 0.000 1.379 158 M HN 0.372 nan 8.290 nan 0.000 0.420 159 W N 1.185 122.684 121.300 0.332 0.000 2.388 159 W HA -0.160 4.500 4.660 0.000 0.000 0.294 159 W C 1.556 178.180 176.519 0.176 0.000 1.212 159 W CA 1.625 59.127 57.345 0.261 0.000 1.271 159 W CB -0.224 29.418 29.460 0.304 0.000 1.126 159 W HN 0.159 nan 8.180 nan 0.000 0.535 160 T N 0.441 115.062 114.554 0.111 0.000 2.720 160 T HA -0.317 4.033 4.350 0.000 0.000 0.268 160 T C 1.327 175.958 174.700 -0.115 0.000 1.037 160 T CA 2.070 64.150 62.100 -0.034 0.000 1.144 160 T CB -0.875 68.050 68.868 0.097 0.000 0.864 160 T HN 0.393 nan 8.240 nan 0.000 0.444 161 Y N 1.417 121.647 120.300 -0.118 0.000 2.184 161 Y HA 0.008 4.558 4.550 0.000 0.000 0.290 161 Y C 2.280 177.991 175.900 -0.314 0.000 1.129 161 Y CA 1.154 59.146 58.100 -0.181 0.000 1.144 161 Y CB -0.451 37.924 38.460 -0.142 0.000 0.995 161 Y HN 0.080 nan 8.280 nan 0.000 0.513 162 M N 0.762 119.942 119.600 -0.701 0.000 2.117 162 M HA -0.189 4.291 4.480 0.000 0.000 0.262 162 M C 2.330 178.213 176.300 -0.695 0.000 1.065 162 M CA 2.262 57.048 55.300 -0.857 0.000 1.114 162 M CB -0.418 31.930 32.600 -0.420 0.000 1.361 162 M HN 0.374 nan 8.290 nan 0.000 0.408 163 R N 0.372 120.396 120.500 -0.794 0.000 2.152 163 R HA -0.080 4.260 4.340 0.000 0.000 0.232 163 R C 1.380 177.473 176.300 -0.344 0.000 1.117 163 R CA 1.837 57.530 56.100 -0.678 0.000 0.981 163 R CB -0.553 29.106 30.300 -1.070 0.000 0.870 163 R HN 0.370 nan 8.270 nan 0.000 0.451 164 S N -0.912 114.566 115.700 -0.371 0.000 2.730 164 S HA 0.481 4.951 4.470 0.000 0.000 0.244 164 S C 0.389 174.818 174.600 -0.285 0.000 1.022 164 S CA -0.403 57.646 58.200 -0.251 0.000 1.014 164 S CB 0.875 63.963 63.200 -0.186 0.000 0.963 164 S HN 0.429 nan 8.310 nan 0.000 0.540 165 A N 2.060 124.606 122.820 -0.457 0.000 2.440 165 A HA 0.555 4.875 4.320 0.000 0.000 0.251 165 A C 0.152 177.570 177.584 -0.276 0.000 1.089 165 A CA -0.003 51.746 52.037 -0.480 0.000 0.779 165 A CB 0.236 18.710 19.000 -0.877 0.000 1.022 165 A HN 0.367 nan 8.150 nan 0.000 0.492 166 E N 2.752 122.846 120.200 -0.177 0.000 2.234 166 E HA 0.467 4.817 4.350 0.000 0.000 0.266 166 E C -2.191 174.360 176.600 -0.081 0.000 0.877 166 E CA -1.382 54.952 56.400 -0.110 0.000 0.758 166 E CB 1.395 31.049 29.700 -0.075 0.000 1.170 166 E HN 0.729 nan 8.360 nan 0.000 0.415 167 P HA 0.119 nan 4.420 nan 0.000 0.274 167 P C 0.063 177.294 177.300 -0.116 0.000 1.256 167 P CA -0.502 62.550 63.100 -0.079 0.000 0.795 167 P CB 0.677 32.337 31.700 -0.067 0.000 1.038 168 S N -0.335 115.313 115.700 -0.087 0.000 2.642 168 S HA -0.028 4.442 4.470 0.000 0.000 0.308 168 S C 1.243 175.730 174.600 -0.189 0.000 1.255 168 S CA -0.172 57.972 58.200 -0.093 0.000 1.057 168 S CB -0.333 62.898 63.200 0.052 0.000 0.785 168 S HN 0.341 nan 8.310 nan 0.000 0.500 169 V N 3.888 123.545 119.914 -0.428 0.000 3.623 169 V HA 0.359 4.479 4.120 0.000 0.000 0.271 169 V C 0.318 176.224 176.094 -0.313 0.000 1.248 169 V CA -0.008 62.073 62.300 -0.365 0.000 1.156 169 V CB -1.237 30.296 31.823 -0.484 0.000 0.870 169 V HN 0.618 nan 8.190 nan 0.000 0.453 170 F N 1.514 121.520 119.950 0.094 0.000 2.371 170 F HA 0.689 5.216 4.527 0.000 0.000 0.329 170 F C 0.349 176.219 175.800 0.117 0.000 1.107 170 F CA -0.732 57.360 58.000 0.154 0.000 1.137 170 F CB 1.365 40.441 39.000 0.128 0.000 1.214 170 F HN 0.027 nan 8.300 nan 0.000 0.536 171 V N 0.160 120.290 119.914 0.360 0.000 3.046 171 V HA 0.604 4.724 4.120 0.000 0.000 0.316 171 V C 0.457 176.670 176.094 0.199 0.000 1.104 171 V CA -1.113 61.302 62.300 0.192 0.000 1.006 171 V CB 2.053 33.927 31.823 0.085 0.000 1.058 171 V HN 0.725 nan 8.190 nan 0.000 0.440 172 R N 0.820 121.397 120.500 0.128 0.000 2.093 172 R HA 0.209 4.549 4.340 0.000 0.000 0.224 172 R C 0.823 177.210 176.300 0.146 0.000 1.101 172 R CA 1.451 57.625 56.100 0.124 0.000 0.979 172 R CB -0.055 30.293 30.300 0.080 0.000 0.877 172 R HN 1.041 nan 8.270 nan 0.000 0.441 173 T N -5.277 109.358 114.554 0.135 0.000 2.864 173 T HA 0.231 4.582 4.350 0.000 0.000 0.299 173 T C 0.769 175.569 174.700 0.167 0.000 1.166 173 T CA -0.846 61.350 62.100 0.161 0.000 1.007 173 T CB 1.845 70.781 68.868 0.112 0.000 1.219 173 T HN -0.162 nan 8.240 nan 0.000 0.506 174 T N 1.134 115.827 114.554 0.230 0.000 2.788 174 T HA -0.040 4.310 4.350 0.000 0.000 0.268 174 T C 2.374 177.139 174.700 0.110 0.000 1.044 174 T CA 1.633 63.891 62.100 0.264 0.000 1.139 174 T CB -0.799 68.261 68.868 0.321 0.000 0.867 174 T HN 0.845 nan 8.240 nan 0.000 0.454 175 A N 1.315 124.194 122.820 0.098 0.000 1.940 175 A HA -0.161 4.159 4.320 0.000 0.000 0.219 175 A C 2.205 179.784 177.584 -0.008 0.000 1.176 175 A CA 1.926 53.996 52.037 0.056 0.000 0.631 175 A CB -0.589 18.449 19.000 0.064 0.000 0.814 175 A HN 0.616 nan 8.150 nan 0.000 0.446 176 E N -0.667 119.518 120.200 -0.025 0.000 2.106 176 E HA -0.083 4.267 4.350 0.000 0.000 0.192 176 E C 2.046 178.539 176.600 -0.179 0.000 0.984 176 E CA 0.900 57.259 56.400 -0.069 0.000 0.806 176 E CB -0.370 29.310 29.700 -0.033 0.000 0.750 176 E HN 0.524 nan 8.360 nan 0.000 0.458 177 G N 0.375 108.966 108.800 -0.348 0.000 2.402 177 G HA2 -0.211 3.749 3.960 0.000 0.000 0.216 177 G HA3 -0.211 3.749 3.960 0.000 0.000 0.216 177 G C 1.632 176.263 174.900 -0.449 0.000 1.162 177 G CA 0.864 45.475 45.100 -0.816 0.000 0.777 177 G HN 0.212 nan 8.290 nan 0.000 0.539 178 V N 1.625 121.397 119.914 -0.236 0.000 2.295 178 V HA -0.121 3.999 4.120 0.000 0.000 0.246 178 V C 3.331 179.426 176.094 0.002 0.000 1.049 178 V CA 1.999 64.290 62.300 -0.015 0.000 1.024 178 V CB -0.892 30.967 31.823 0.061 0.000 0.648 178 V HN 0.458 nan 8.190 nan 0.000 0.447 179 A N -0.166 122.638 122.820 -0.026 0.000 1.972 179 A HA -0.253 4.067 4.320 0.000 0.000 0.219 179 A C 2.397 179.964 177.584 -0.027 0.000 1.169 179 A CA 2.034 54.061 52.037 -0.017 0.000 0.635 179 A CB -0.557 18.428 19.000 -0.025 0.000 0.810 179 A HN 0.497 nan 8.150 nan 0.000 0.446 180 R N -0.570 119.888 120.500 -0.070 0.000 2.075 180 R HA -0.069 4.271 4.340 0.000 0.000 0.232 180 R C 1.942 178.280 176.300 0.064 0.000 1.126 180 R CA 1.601 57.630 56.100 -0.119 0.000 0.963 180 R CB -0.362 29.709 30.300 -0.382 0.000 0.858 180 R HN 0.295 nan 8.270 nan 0.000 0.435 181 V N 1.042 121.083 119.914 0.213 0.000 2.295 181 V HA -0.247 3.873 4.120 0.000 0.000 0.246 181 V C 2.345 178.518 176.094 0.133 0.000 1.049 181 V CA 1.966 64.423 62.300 0.262 0.000 1.024 181 V CB -0.474 31.477 31.823 0.215 0.000 0.648 181 V HN 0.384 nan 8.190 nan 0.000 0.447 182 R N -0.154 120.396 120.500 0.083 0.000 2.120 182 R HA -0.151 4.189 4.340 0.000 0.000 0.234 182 R C 1.948 178.272 176.300 0.039 0.000 1.123 182 R CA 1.132 57.264 56.100 0.053 0.000 0.975 182 R CB -0.161 30.161 30.300 0.037 0.000 0.866 182 R HN 0.310 nan 8.270 nan 0.000 0.446 183 K N -0.765 119.653 120.400 0.031 0.000 2.358 183 K HA 0.178 4.498 4.320 0.000 0.000 0.197 183 K C 1.206 177.820 176.600 0.023 0.000 1.025 183 K CA 0.260 56.557 56.287 0.016 0.000 1.104 183 K CB 0.785 33.282 32.500 -0.004 0.000 0.855 183 K HN -0.117 nan 8.250 nan 0.000 0.531 184 S N 0.726 116.457 115.700 0.051 0.000 2.562 184 S HA 0.044 4.514 4.470 0.000 0.000 0.221 184 S C 0.043 174.682 174.600 0.066 0.000 0.975 184 S CA 0.175 58.417 58.200 0.070 0.000 0.918 184 S CB -0.115 63.176 63.200 0.151 0.000 0.772 184 S HN 0.266 nan 8.310 nan 0.000 0.531 185 K N -0.401 120.030 120.400 0.053 0.000 3.130 185 K HA -0.217 4.103 4.320 0.000 0.000 0.282 185 K C 0.715 177.345 176.600 0.050 0.000 1.145 185 K CA 0.330 56.643 56.287 0.043 0.000 0.831 185 K CB -2.016 30.504 32.500 0.033 0.000 1.226 185 K HN 0.563 nan 8.250 nan 0.000 0.478 186 G N -0.054 108.787 108.800 0.068 0.000 2.157 186 G HA2 -0.290 3.670 3.960 0.000 0.000 0.239 186 G HA3 -0.290 3.670 3.960 0.000 0.000 0.239 186 G C 0.491 175.437 174.900 0.076 0.000 0.982 186 G CA 0.424 45.563 45.100 0.065 0.000 0.650 186 G HN 0.161 nan 8.290 nan 0.000 0.527 187 K N -0.714 119.746 120.400 0.100 0.000 2.417 187 K HA 0.283 4.603 4.320 0.000 0.000 0.196 187 K C -0.129 176.590 176.600 0.198 0.000 1.023 187 K CA -0.079 56.277 56.287 0.114 0.000 1.122 187 K CB 0.238 32.793 32.500 0.090 0.000 0.850 187 K HN 0.609 nan 8.250 nan 0.000 0.521 188 Y N 0.062 120.399 120.300 0.061 0.000 2.396 188 Y HA 0.470 5.020 4.550 0.000 0.000 0.332 188 Y C -1.557 174.411 175.900 0.114 0.000 1.034 188 Y CA -1.322 56.831 58.100 0.088 0.000 1.057 188 Y CB 1.470 39.965 38.460 0.058 0.000 1.220 188 Y HN -0.031 nan 8.280 nan 0.000 0.440 189 A N 5.106 127.668 122.820 -0.430 0.000 2.350 189 A HA 0.641 4.961 4.320 0.000 0.000 0.324 189 A C -2.372 174.945 177.584 -0.444 0.000 1.118 189 A CA -0.575 51.298 52.037 -0.272 0.000 0.783 189 A CB 0.821 19.745 19.000 -0.126 0.000 1.236 189 A HN 0.691 nan 8.150 nan 0.000 0.457 190 Y N 1.860 121.990 120.300 -0.284 0.000 2.341 190 Y HA 0.603 5.153 4.550 0.000 0.000 0.337 190 Y C -0.847 175.041 175.900 -0.020 0.000 1.014 190 Y CA -1.194 56.824 58.100 -0.138 0.000 1.111 190 Y CB 1.306 39.811 38.460 0.075 0.000 1.194 190 Y HN 0.550 nan 8.280 nan 0.000 0.462 191 L N 8.151 129.163 121.223 -0.352 0.000 2.257 191 L HA 0.555 4.895 4.340 0.000 0.000 0.290 191 L C -0.607 175.932 176.870 -0.553 0.000 1.044 191 L CA -0.386 54.280 54.840 -0.291 0.000 0.810 191 L CB 0.441 42.451 42.059 -0.080 0.000 1.193 191 L HN 0.652 nan 8.230 nan 0.000 0.425 192 L N -0.165 120.844 121.223 -0.356 0.000 2.600 192 L HA 0.622 4.962 4.340 0.000 0.000 0.257 192 L C -0.889 175.917 176.870 -0.107 0.000 1.048 192 L CA -1.109 53.568 54.840 -0.272 0.000 0.869 192 L CB 1.882 43.802 42.059 -0.232 0.000 1.482 192 L HN 0.328 nan 8.230 nan 0.000 0.408 193 E N 0.723 120.898 120.200 -0.043 0.000 2.384 193 E HA 0.072 4.422 4.350 0.000 0.000 0.266 193 E C 0.955 177.580 176.600 0.043 0.000 1.012 193 E CA 0.495 56.881 56.400 -0.023 0.000 0.901 193 E CB 1.319 31.034 29.700 0.026 0.000 0.967 193 E HN 0.755 nan 8.360 nan 0.000 0.435 194 S N 1.937 117.633 115.700 -0.007 0.000 2.380 194 S HA -0.301 4.169 4.470 0.000 0.000 0.229 194 S C 1.965 176.651 174.600 0.145 0.000 1.043 194 S CA 2.018 60.240 58.200 0.037 0.000 1.038 194 S CB -0.972 62.210 63.200 -0.029 0.000 0.872 194 S HN 0.742 nan 8.310 nan 0.000 0.456 195 T N 1.213 115.865 114.554 0.164 0.000 2.684 195 T HA -0.097 4.253 4.350 0.000 0.000 0.267 195 T C 1.894 176.967 174.700 0.621 0.000 1.036 195 T CA 1.729 64.048 62.100 0.364 0.000 1.148 195 T CB -0.726 68.392 68.868 0.417 0.000 0.863 195 T HN 0.446 nan 8.240 nan 0.000 0.436 196 M N 1.253 121.135 119.600 0.469 0.000 2.200 196 M HA 0.039 4.519 4.480 0.000 0.000 0.265 196 M C 2.566 179.075 176.300 0.348 0.000 1.066 196 M CA 1.191 56.738 55.300 0.412 0.000 1.127 196 M CB -0.569 32.248 32.600 0.361 0.000 1.379 196 M HN 0.200 nan 8.290 nan 0.000 0.420 197 N N 1.035 119.900 118.700 0.275 0.000 2.058 197 N HA -0.172 4.568 4.740 0.000 0.000 0.191 197 N C 1.395 177.042 175.510 0.228 0.000 1.037 197 N CA 1.705 54.883 53.050 0.214 0.000 0.848 197 N CB -0.089 38.483 38.487 0.143 0.000 1.021 197 N HN 0.398 nan 8.380 nan 0.000 0.422 198 E N -1.293 119.081 120.200 0.289 0.000 2.153 198 E HA -0.208 4.142 4.350 0.000 0.000 0.194 198 E C 1.635 178.455 176.600 0.367 0.000 0.988 198 E CA 0.832 57.432 56.400 0.335 0.000 0.811 198 E CB -0.226 29.706 29.700 0.386 0.000 0.746 198 E HN 0.486 nan 8.360 nan 0.000 0.466 199 Y N 1.462 121.896 120.300 0.223 0.000 2.133 199 Y HA -0.203 4.347 4.550 0.000 0.000 0.287 199 Y C 1.965 177.833 175.900 -0.053 0.000 1.134 199 Y CA 1.269 59.285 58.100 -0.140 0.000 1.133 199 Y CB -0.109 38.047 38.460 -0.506 0.000 0.987 199 Y HN -0.066 nan 8.280 nan 0.000 0.502 200 I N 0.986 121.521 120.570 -0.058 0.000 2.264 200 I HA -0.290 3.880 4.170 0.000 0.000 0.248 200 I C 2.389 178.450 176.117 -0.094 0.000 1.111 200 I CA 1.882 63.114 61.300 -0.115 0.000 1.382 200 I CB -1.460 36.588 38.000 0.080 0.000 1.060 200 I HN 0.436 nan 8.210 nan 0.000 0.418 201 E N 0.660 120.860 120.200 0.001 0.000 2.209 201 E HA -0.221 4.129 4.350 0.000 0.000 0.196 201 E C 1.242 177.836 176.600 -0.010 0.000 0.993 201 E CA 0.947 57.362 56.400 0.024 0.000 0.819 201 E CB 0.233 29.982 29.700 0.082 0.000 0.745 201 E HN 0.425 nan 8.360 nan 0.000 0.477 202 Q N 0.440 120.201 119.800 -0.066 0.000 2.201 202 Q HA 0.147 4.487 4.340 0.000 0.000 0.217 202 Q C -0.509 175.388 176.000 -0.172 0.000 0.860 202 Q CA 0.099 55.861 55.803 -0.069 0.000 0.984 202 Q CB 0.748 29.492 28.738 0.011 0.000 1.095 202 Q HN 0.025 nan 8.270 nan 0.000 0.477 203 R N 0.541 120.912 120.500 -0.215 0.000 2.637 203 R HA 0.420 4.760 4.340 0.000 0.000 0.291 203 R C 0.074 176.310 176.300 -0.107 0.000 0.963 203 R CA -0.699 55.269 56.100 -0.220 0.000 0.901 203 R CB 1.396 31.492 30.300 -0.339 0.000 1.160 203 R HN -0.031 nan 8.270 nan 0.000 0.457 204 K N 2.740 123.096 120.400 -0.073 0.000 2.440 204 K HA 0.048 4.368 4.320 0.000 0.000 0.270 204 K C -1.385 175.198 176.600 -0.029 0.000 0.980 204 K CA -0.866 55.399 56.287 -0.037 0.000 0.953 204 K CB 0.443 32.929 32.500 -0.023 0.000 0.925 204 K HN 0.324 nan 8.250 nan 0.000 0.497 205 P HA 0.077 nan 4.420 nan 0.000 0.255 205 P C -0.741 176.557 177.300 -0.005 0.000 1.427 205 P CA -0.036 63.060 63.100 -0.006 0.000 0.863 205 P CB -0.519 31.181 31.700 0.002 0.000 1.444 206 c N 1.059 119.652 118.600 -0.012 0.000 4.028 206 c HA -0.122 4.448 4.570 0.000 0.000 0.300 206 c C 1.071 175.165 174.090 0.007 0.000 1.399 206 c CA 0.923 57.248 56.329 -0.006 0.000 2.051 206 c CB -3.173 39.335 42.510 -0.004 0.000 1.318 206 c HN 0.517 nan 8.230 nan 0.000 0.696 207 D N -0.708 119.700 120.400 0.012 0.000 2.469 207 D HA 0.170 4.810 4.640 0.000 0.000 0.215 207 D C 0.530 176.849 176.300 0.031 0.000 1.154 207 D CA 0.715 54.728 54.000 0.021 0.000 0.832 207 D CB 0.032 40.845 40.800 0.021 0.000 1.008 207 D HN 0.697 nan 8.370 nan 0.000 0.506 208 T N -2.793 111.782 114.554 0.034 0.000 2.942 208 T HA 0.733 5.083 4.350 0.000 0.000 0.289 208 T C -0.198 174.530 174.700 0.047 0.000 1.044 208 T CA -0.875 61.255 62.100 0.049 0.000 1.023 208 T CB 2.415 71.322 68.868 0.065 0.000 1.123 208 T HN 0.010 nan 8.240 nan 0.000 0.512 209 M N 1.196 120.828 119.600 0.053 0.000 2.470 209 M HA 0.412 4.892 4.480 0.000 0.000 0.285 209 M C -1.393 174.939 176.300 0.052 0.000 1.213 209 M CA -0.806 54.523 55.300 0.049 0.000 0.901 209 M CB 3.018 35.640 32.600 0.036 0.000 1.718 209 M HN 0.879 nan 8.290 nan 0.000 0.469 210 K N 2.836 123.269 120.400 0.054 0.000 2.227 210 K HA 0.622 4.942 4.320 0.000 0.000 0.280 210 K C -1.234 175.384 176.600 0.030 0.000 1.041 210 K CA -0.553 55.762 56.287 0.048 0.000 0.905 210 K CB 0.940 33.477 32.500 0.061 0.000 1.068 210 K HN 0.494 nan 8.250 nan 0.000 0.470 211 V N 1.202 121.126 119.914 0.017 0.000 2.604 211 V HA 0.905 5.025 4.120 0.000 0.000 0.305 211 V C 0.239 176.334 176.094 0.002 0.000 1.043 211 V CA 0.174 62.479 62.300 0.007 0.000 0.888 211 V CB 0.549 32.373 31.823 0.000 0.000 0.995 211 V HN 1.107 nan 8.190 nan 0.000 0.429 212 G N 2.767 111.569 108.800 0.003 0.000 2.725 212 G HA2 0.334 4.294 3.960 0.000 0.000 0.220 212 G HA3 0.334 4.294 3.960 0.000 0.000 0.220 212 G C 0.181 175.081 174.900 0.001 0.000 1.357 212 G CA -0.013 45.089 45.100 0.003 0.000 0.866 212 G HN 2.038 nan 8.290 nan 0.000 0.548 213 G N -0.762 108.040 108.800 0.002 0.000 2.535 213 G HA2 0.555 4.515 3.960 0.000 0.000 0.303 213 G HA3 0.555 4.515 3.960 0.000 0.000 0.303 213 G C -0.089 174.797 174.900 -0.023 0.000 1.237 213 G CA -0.266 44.828 45.100 -0.009 0.000 0.986 213 G HN 0.817 nan 8.290 nan 0.000 0.494 214 N N -0.416 118.255 118.700 -0.049 0.000 2.520 214 N HA 0.125 4.865 4.740 0.000 0.000 0.273 214 N C 0.993 176.442 175.510 -0.102 0.000 1.155 214 N CA -0.620 52.371 53.050 -0.098 0.000 0.967 214 N CB 1.605 40.019 38.487 -0.121 0.000 1.092 214 N HN 0.101 nan 8.380 nan 0.000 0.457 215 L N 0.896 122.004 121.223 -0.191 0.000 2.478 215 L HA 0.038 4.378 4.340 0.000 0.000 0.223 215 L C 0.531 177.259 176.870 -0.237 0.000 1.140 215 L CA 1.126 55.841 54.840 -0.209 0.000 0.842 215 L CB -1.117 40.602 42.059 -0.567 0.000 0.953 215 L HN 0.673 nan 8.230 nan 0.000 0.452 216 D N -4.189 116.035 120.400 -0.294 0.000 2.779 216 D HA 0.344 4.985 4.640 0.000 0.000 0.331 216 D C -0.890 175.295 176.300 -0.193 0.000 1.331 216 D CA -0.654 53.216 54.000 -0.216 0.000 0.866 216 D CB 0.910 41.526 40.800 -0.307 0.000 1.409 216 D HN -0.256 nan 8.370 nan 0.000 0.486 217 S N -0.888 114.721 115.700 -0.152 0.000 2.571 217 S HA 0.746 5.216 4.470 0.000 0.000 0.284 217 S C -0.712 173.787 174.600 -0.169 0.000 1.128 217 S CA -0.908 57.198 58.200 -0.156 0.000 0.970 217 S CB 1.546 64.678 63.200 -0.113 0.000 1.039 217 S HN 0.726 nan 8.310 nan 0.000 0.485 218 K N 0.704 120.974 120.400 -0.218 0.000 2.544 218 K HA 0.793 5.113 4.320 0.000 0.000 0.282 218 K C -0.724 175.688 176.600 -0.313 0.000 1.020 218 K CA -1.219 54.928 56.287 -0.234 0.000 0.830 218 K CB 0.806 33.171 32.500 -0.226 0.000 1.521 218 K HN 0.676 nan 8.250 nan 0.000 0.376 219 G N -0.346 108.251 108.800 -0.339 0.000 2.694 219 G HA2 0.583 4.543 3.960 0.000 0.000 0.290 219 G HA3 0.583 4.543 3.960 0.000 0.000 0.290 219 G C -1.982 172.668 174.900 -0.417 0.000 1.386 219 G CA -0.606 44.236 45.100 -0.430 0.000 0.872 219 G HN 0.280 nan 8.290 nan 0.000 0.475 220 Y N -0.322 119.659 120.300 -0.532 0.000 2.334 220 Y HA 0.694 5.244 4.550 0.000 0.000 0.328 220 Y C 0.886 176.426 175.900 -0.601 0.000 1.130 220 Y CA -0.968 56.747 58.100 -0.642 0.000 1.163 220 Y CB 1.992 39.831 38.460 -1.036 0.000 1.207 220 Y HN 0.714 nan 8.280 nan 0.000 0.471 221 G N 2.197 110.994 108.800 -0.005 0.000 2.574 221 G HA2 0.635 4.595 3.960 0.000 0.000 0.299 221 G HA3 0.635 4.595 3.960 0.000 0.000 0.299 221 G C -1.421 173.850 174.900 0.618 0.000 1.298 221 G CA -0.926 44.357 45.100 0.305 0.000 0.952 221 G HN 0.541 nan 8.290 nan 0.000 0.477 222 I N 1.383 122.268 120.570 0.525 0.000 2.371 222 I HA 0.445 4.615 4.170 0.000 0.000 0.290 222 I C 0.758 176.997 176.117 0.204 0.000 1.028 222 I CA -0.263 61.224 61.300 0.311 0.000 1.345 222 I CB 1.516 39.613 38.000 0.162 0.000 1.407 222 I HN 0.516 nan 8.210 nan 0.000 0.501 223 A N 5.026 127.869 122.820 0.039 0.000 2.325 223 A HA 0.853 5.173 4.320 0.000 0.000 0.333 223 A C -0.130 177.330 177.584 -0.207 0.000 1.155 223 A CA -0.394 51.495 52.037 -0.247 0.000 0.814 223 A CB 1.063 19.725 19.000 -0.564 0.000 1.206 223 A HN 0.710 nan 8.150 nan 0.000 0.482 224 T N -0.269 114.139 114.554 -0.244 0.000 2.906 224 T HA 0.727 5.077 4.350 0.000 0.000 0.295 224 T C -3.182 171.383 174.700 -0.225 0.000 1.075 224 T CA -2.066 59.918 62.100 -0.193 0.000 1.005 224 T CB 1.478 70.266 68.868 -0.134 0.000 1.136 224 T HN 0.305 nan 8.240 nan 0.000 0.498 225 P HA 0.227 nan 4.420 nan 0.000 0.269 225 P C -0.360 176.838 177.300 -0.170 0.000 1.209 225 P CA -0.489 62.493 63.100 -0.197 0.000 0.776 225 P CB 0.374 31.979 31.700 -0.158 0.000 0.876 226 K N 2.029 122.324 120.400 -0.175 0.000 2.491 226 K HA 0.185 4.505 4.320 0.000 0.000 0.279 226 K C 1.168 177.709 176.600 -0.098 0.000 1.026 226 K CA 1.296 57.502 56.287 -0.133 0.000 1.070 226 K CB -0.732 31.690 32.500 -0.130 0.000 0.887 226 K HN 0.791 nan 8.250 nan 0.000 0.481 227 G N 2.153 110.906 108.800 -0.077 0.000 2.143 227 G HA2 -0.295 3.665 3.960 0.000 0.000 0.248 227 G HA3 -0.295 3.665 3.960 0.000 0.000 0.248 227 G C 0.095 174.959 174.900 -0.060 0.000 0.991 227 G CA 0.441 45.506 45.100 -0.059 0.000 0.689 227 G HN 0.678 nan 8.290 nan 0.000 0.522 228 S N -0.594 115.062 115.700 -0.074 0.000 2.579 228 S HA 0.527 4.998 4.470 0.000 0.000 0.275 228 S C 1.839 176.405 174.600 -0.057 0.000 1.345 228 S CA 0.789 58.943 58.200 -0.076 0.000 1.031 228 S CB 1.024 64.165 63.200 -0.098 0.000 0.892 228 S HN 0.592 nan 8.310 nan 0.000 0.529 229 S N 3.224 118.890 115.700 -0.056 0.000 2.423 229 S HA 0.003 4.473 4.470 0.000 0.000 0.231 229 S C 1.662 176.244 174.600 -0.029 0.000 1.014 229 S CA 0.938 59.116 58.200 -0.037 0.000 0.965 229 S CB -0.408 62.771 63.200 -0.036 0.000 0.785 229 S HN 0.693 nan 8.310 nan 0.000 0.495 230 L N 1.061 122.251 121.223 -0.054 0.000 2.240 230 L HA 0.077 4.417 4.340 0.000 0.000 0.211 230 L C 2.677 179.546 176.870 -0.002 0.000 1.106 230 L CA 0.619 55.439 54.840 -0.033 0.000 0.793 230 L CB -1.332 40.659 42.059 -0.113 0.000 0.927 230 L HN 0.355 nan 8.230 nan 0.000 0.446 231 G N 1.374 110.160 108.800 -0.023 0.000 2.719 231 G HA2 -0.464 3.496 3.960 0.000 0.000 0.219 231 G HA3 -0.464 3.496 3.960 0.000 0.000 0.219 231 G C 1.311 176.220 174.900 0.015 0.000 1.234 231 G CA 1.704 46.797 45.100 -0.012 0.000 0.788 231 G HN 0.441 nan 8.290 nan 0.000 0.619 232 N N 1.251 119.960 118.700 0.015 0.000 2.043 232 N HA -0.033 4.707 4.740 0.000 0.000 0.193 232 N C 2.387 177.919 175.510 0.036 0.000 1.037 232 N CA 2.360 55.424 53.050 0.023 0.000 0.851 232 N CB -0.574 37.924 38.487 0.018 0.000 1.027 232 N HN 0.342 nan 8.380 nan 0.000 0.422 233 A N -0.146 122.703 122.820 0.048 0.000 1.933 233 A HA -0.041 4.279 4.320 0.000 0.000 0.218 233 A C 2.472 180.100 177.584 0.074 0.000 1.175 233 A CA 1.544 53.621 52.037 0.066 0.000 0.628 233 A CB -0.855 18.200 19.000 0.090 0.000 0.814 233 A HN 0.207 nan 8.150 nan 0.000 0.444 234 V N 0.788 120.752 119.914 0.084 0.000 2.343 234 V HA -0.265 3.855 4.120 0.000 0.000 0.247 234 V C 2.446 178.577 176.094 0.062 0.000 1.051 234 V CA 2.339 64.691 62.300 0.086 0.000 1.036 234 V CB -1.062 30.813 31.823 0.086 0.000 0.654 234 V HN 0.769 nan 8.190 nan 0.000 0.451 235 N N 0.317 119.052 118.700 0.057 0.000 2.069 235 N HA -0.160 4.581 4.740 0.000 0.000 0.191 235 N C 1.686 177.220 175.510 0.040 0.000 1.031 235 N CA 1.748 54.832 53.050 0.057 0.000 0.852 235 N CB -0.301 38.216 38.487 0.050 0.000 1.018 235 N HN 0.433 nan 8.380 nan 0.000 0.423 236 L N -0.384 120.858 121.223 0.031 0.000 2.083 236 L HA -0.068 4.272 4.340 0.000 0.000 0.209 236 L C 2.420 179.286 176.870 -0.007 0.000 1.083 236 L CA 1.141 55.991 54.840 0.017 0.000 0.752 236 L CB -0.635 41.438 42.059 0.022 0.000 0.899 236 L HN 0.260 nan 8.230 nan 0.000 0.433 237 A N -0.284 122.531 122.820 -0.009 0.000 1.930 237 A HA -0.124 4.196 4.320 0.000 0.000 0.217 237 A C 2.332 179.856 177.584 -0.100 0.000 1.175 237 A CA 1.511 53.502 52.037 -0.077 0.000 0.627 237 A CB -0.703 18.277 19.000 -0.034 0.000 0.815 237 A HN 0.186 nan 8.150 nan 0.000 0.443 238 V N 0.234 120.135 119.914 -0.021 0.000 2.343 238 V HA -0.264 3.856 4.120 0.000 0.000 0.247 238 V C 2.558 178.659 176.094 0.012 0.000 1.051 238 V CA 1.955 64.265 62.300 0.017 0.000 1.036 238 V CB -0.783 31.101 31.823 0.101 0.000 0.654 238 V HN 0.574 nan 8.190 nan 0.000 0.451 239 L N -0.333 120.894 121.223 0.007 0.000 2.046 239 L HA -0.224 4.116 4.340 0.000 0.000 0.208 239 L C 2.574 179.430 176.870 -0.024 0.000 1.077 239 L CA 1.932 56.774 54.840 0.004 0.000 0.747 239 L CB -0.599 41.464 42.059 0.007 0.000 0.896 239 L HN 0.309 nan 8.230 nan 0.000 0.432 240 K N 0.605 120.967 120.400 -0.063 0.000 2.026 240 K HA -0.158 4.162 4.320 0.000 0.000 0.208 240 K C 2.154 178.682 176.600 -0.120 0.000 1.048 240 K CA 1.221 57.449 56.287 -0.099 0.000 0.929 240 K CB -0.078 32.322 32.500 -0.166 0.000 0.713 240 K HN 0.179 nan 8.250 nan 0.000 0.439 241 L N 0.998 122.123 121.223 -0.164 0.000 2.079 241 L HA -0.221 4.119 4.340 0.000 0.000 0.210 241 L C 2.366 179.220 176.870 -0.026 0.000 1.081 241 L CA 1.243 56.011 54.840 -0.120 0.000 0.752 241 L CB -0.652 41.333 42.059 -0.124 0.000 0.896 241 L HN 0.347 nan 8.230 nan 0.000 0.433 242 N N 0.452 119.154 118.700 0.003 0.000 2.142 242 N HA -0.196 4.544 4.740 0.000 0.000 0.186 242 N C 1.725 177.247 175.510 0.019 0.000 1.023 242 N CA 1.439 54.510 53.050 0.035 0.000 0.852 242 N CB 0.048 38.564 38.487 0.048 0.000 0.998 242 N HN 0.316 nan 8.380 nan 0.000 0.424 243 E N -0.529 119.673 120.200 0.003 0.000 2.204 243 E HA -0.095 4.255 4.350 0.000 0.000 0.194 243 E C 1.374 177.978 176.600 0.006 0.000 0.989 243 E CA 0.585 56.987 56.400 0.004 0.000 0.824 243 E CB 0.027 29.727 29.700 -0.002 0.000 0.756 243 E HN 0.479 nan 8.360 nan 0.000 0.477 244 Q N -0.608 119.193 119.800 0.000 0.000 2.472 244 Q HA 0.002 4.342 4.340 0.000 0.000 0.208 244 Q C 1.329 177.341 176.000 0.021 0.000 0.958 244 Q CA 0.883 56.692 55.803 0.010 0.000 0.932 244 Q CB 0.825 29.567 28.738 0.007 0.000 1.007 244 Q HN 0.442 nan 8.270 nan 0.000 0.508 245 G N 1.342 110.156 108.800 0.025 0.000 2.179 245 G HA2 -0.340 3.620 3.960 0.000 0.000 0.260 245 G HA3 -0.340 3.620 3.960 0.000 0.000 0.260 245 G C 0.708 175.637 174.900 0.049 0.000 0.977 245 G CA 0.594 45.716 45.100 0.037 0.000 0.641 245 G HN 0.419 nan 8.290 nan 0.000 0.533 246 L N 0.471 121.718 121.223 0.040 0.000 2.017 246 L HA 0.162 4.502 4.340 0.000 0.000 0.208 246 L C 2.806 179.717 176.870 0.069 0.000 1.073 246 L CA 2.459 57.325 54.840 0.043 0.000 0.745 246 L CB -0.289 41.781 42.059 0.018 0.000 0.894 246 L HN 0.384 nan 8.230 nan 0.000 0.432 247 L N -0.607 120.668 121.223 0.087 0.000 2.127 247 L HA -0.212 4.128 4.340 0.000 0.000 0.211 247 L C 2.136 179.141 176.870 0.225 0.000 1.089 247 L CA 1.178 56.122 54.840 0.174 0.000 0.757 247 L CB -0.966 41.222 42.059 0.215 0.000 0.899 247 L HN 0.335 nan 8.230 nan 0.000 0.434 248 D N 0.075 120.565 120.400 0.149 0.000 2.149 248 D HA -0.157 4.483 4.640 0.000 0.000 0.201 248 D C 2.114 178.511 176.300 0.162 0.000 0.972 248 D CA 0.975 55.058 54.000 0.138 0.000 0.835 248 D CB 0.050 40.902 40.800 0.088 0.000 0.966 248 D HN 0.236 nan 8.370 nan 0.000 0.476 249 K N 0.614 121.096 120.400 0.137 0.000 2.026 249 K HA -0.067 4.253 4.320 0.000 0.000 0.208 249 K C 2.234 178.942 176.600 0.180 0.000 1.048 249 K CA 0.747 57.110 56.287 0.127 0.000 0.929 249 K CB -0.087 32.465 32.500 0.087 0.000 0.713 249 K HN 0.068 nan 8.250 nan 0.000 0.439 250 L N 0.665 122.021 121.223 0.222 0.000 2.131 250 L HA -0.171 4.169 4.340 0.000 0.000 0.210 250 L C 2.505 179.766 176.870 0.653 0.000 1.092 250 L CA 1.101 56.156 54.840 0.358 0.000 0.759 250 L CB -0.429 41.688 42.059 0.096 0.000 0.903 250 L HN 0.180 nan 8.230 nan 0.000 0.435 251 K N 0.746 121.479 120.400 0.556 0.000 2.026 251 K HA -0.142 4.178 4.320 0.000 0.000 0.208 251 K C 1.852 178.671 176.600 0.364 0.000 1.048 251 K CA 1.478 57.991 56.287 0.377 0.000 0.929 251 K CB -0.109 32.441 32.500 0.083 0.000 0.713 251 K HN 0.214 nan 8.250 nan 0.000 0.439 252 N N 0.736 119.631 118.700 0.325 0.000 2.188 252 N HA -0.151 4.589 4.740 0.000 0.000 0.184 252 N C 1.548 177.191 175.510 0.221 0.000 1.018 252 N CA 1.096 54.355 53.050 0.350 0.000 0.858 252 N CB -0.170 38.488 38.487 0.285 0.000 0.989 252 N HN 0.345 nan 8.380 nan 0.000 0.426 253 K N 0.064 120.543 120.400 0.132 0.000 2.057 253 K HA -0.135 4.185 4.320 0.000 0.000 0.207 253 K C 1.279 177.691 176.600 -0.314 0.000 1.049 253 K CA 1.232 57.437 56.287 -0.137 0.000 0.931 253 K CB -0.091 32.248 32.500 -0.267 0.000 0.714 253 K HN 0.175 nan 8.250 nan 0.000 0.440 254 W N -1.214 120.223 121.300 0.229 0.000 3.114 254 W HA 0.128 4.788 4.660 0.000 0.000 0.279 254 W C 1.774 178.292 176.519 -0.002 0.000 1.277 254 W CA -0.737 56.671 57.345 0.105 0.000 1.630 254 W CB 0.189 29.695 29.460 0.078 0.000 1.087 254 W HN 0.160 nan 8.180 nan 0.000 0.637 255 W N -2.066 119.198 121.300 -0.060 0.000 3.008 255 W HA -0.013 4.647 4.660 0.000 0.000 0.259 255 W C 1.437 177.697 176.519 -0.432 0.000 1.045 255 W CA 0.688 57.816 57.345 -0.363 0.000 1.814 255 W CB -0.685 28.148 29.460 -1.046 0.000 1.089 255 W HN -0.145 nan 8.180 nan 0.000 0.606 256 Y N 0.382 120.890 120.300 0.348 0.000 2.441 256 Y HA 0.012 4.562 4.550 0.000 0.000 0.288 256 Y C 1.953 177.912 175.900 0.098 0.000 1.118 256 Y CA 0.391 58.603 58.100 0.187 0.000 1.215 256 Y CB -1.050 37.505 38.460 0.158 0.000 1.118 256 Y HN -0.209 nan 8.280 nan 0.000 0.547 257 D N 0.228 120.728 120.400 0.166 0.000 2.224 257 D HA -0.090 4.550 4.640 0.000 0.000 0.205 257 D C 1.733 178.040 176.300 0.013 0.000 0.965 257 D CA 0.921 54.958 54.000 0.062 0.000 0.852 257 D CB 0.046 40.840 40.800 -0.009 0.000 0.947 257 D HN 0.141 nan 8.370 nan 0.000 0.494 258 K N 0.679 121.083 120.400 0.007 0.000 2.305 258 K HA 0.081 4.401 4.320 0.000 0.000 0.199 258 K C 1.167 177.768 176.600 0.003 0.000 1.047 258 K CA 0.013 56.297 56.287 -0.005 0.000 0.976 258 K CB -0.521 32.003 32.500 0.040 0.000 0.765 258 K HN 0.043 nan 8.250 nan 0.000 0.474 259 G N 2.075 110.892 108.800 0.028 0.000 2.168 259 G HA2 -0.178 3.782 3.960 0.000 0.000 0.240 259 G HA3 -0.178 3.782 3.960 0.000 0.000 0.240 259 G C 0.166 175.064 174.900 -0.003 0.000 1.080 259 G CA 0.105 45.215 45.100 0.016 0.000 0.877 259 G HN 0.295 nan 8.290 nan 0.000 0.446 260 E N 0.757 120.938 120.200 -0.032 0.000 2.526 260 E HA 0.119 4.469 4.350 0.000 0.000 0.208 260 E C 0.505 177.096 176.600 -0.015 0.000 0.997 260 E CA -0.342 56.043 56.400 -0.026 0.000 0.961 260 E CB 0.454 30.128 29.700 -0.044 0.000 1.030 260 E HN 0.487 nan 8.360 nan 0.000 0.483 261 c N 0.000 118.596 118.600 -0.006 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.331 56.329 0.003 0.000 1.963 261 c CB 0.000 42.511 42.510 0.002 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568