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 1gce_1_A DATA FIRST_RESID 1 DATA SEQUENCE TPVSEKQLAE VVANTVTPLM KAQSVPGMAV AVIYQGKPHY YTFGKADIAA DATA SEQUENCE NKPVTPQTLF ELGSISKTFT GVLGGDAIAR GEISLDDPVT RYWPQLTGKQ DATA SEQUENCE WQGIRMLDLA TYTAGGLPLQ VPDEVTDNAS LLRFYQNWQP QWKPGTTRLY DATA SEQUENCE ANASIGLFGA LAVKPSGMPY EQAMTTRVLK PLKLDHTWIN VPKAEEAHYA DATA SEQUENCE WGYRDGKAVR AVRXXPGMLD AQAYGVKTNV QDMANWVMAN MAPENVADAS DATA SEQUENCE LKQGIALAQS RYWRIGSMYQ GLGWEMLNWP VEANTVVEGS DSKVALAPLP DATA SEQUENCE VAEVNPPAPP VKASWVHKTG STGGFGSYVA FIPEKQIGIV MLANTSYPNP DATA SEQUENCE ARVEAAYHIL EALQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.753 174.700 0.088 0.000 1.109 1 T CA 0.000 62.131 62.100 0.052 0.000 1.349 1 T CB 0.000 68.886 68.868 0.031 0.000 0.612 2 P HA 0.384 nan 4.420 nan 0.000 0.273 2 P C -0.460 176.912 177.300 0.119 0.000 1.319 2 P CA -0.246 62.926 63.100 0.121 0.000 0.885 2 P CB 0.596 32.333 31.700 0.062 0.000 1.015 3 V N 3.673 123.695 119.914 0.181 0.000 2.509 3 V HA 0.184 4.290 4.120 -0.025 0.000 0.284 3 V C 1.215 177.389 176.094 0.133 0.000 1.047 3 V CA -0.215 62.127 62.300 0.070 0.000 0.952 3 V CB 1.472 33.230 31.823 -0.108 0.000 0.988 3 V HN 0.738 nan 8.190 nan 0.000 0.469 4 S N 2.912 118.653 115.700 0.069 0.000 2.624 4 S HA 0.199 4.654 4.470 -0.025 0.000 0.263 4 S C 1.035 175.672 174.600 0.062 0.000 1.287 4 S CA 0.028 58.274 58.200 0.076 0.000 0.990 4 S CB 1.107 64.337 63.200 0.050 0.000 0.950 4 S HN 0.761 nan 8.310 nan 0.000 0.561 5 E N 0.898 121.146 120.200 0.080 0.000 2.110 5 E HA -0.166 4.169 4.350 -0.025 0.000 0.193 5 E C 1.952 178.597 176.600 0.074 0.000 0.988 5 E CA 1.743 58.194 56.400 0.084 0.000 0.804 5 E CB -0.225 29.547 29.700 0.120 0.000 0.745 5 E HN 0.769 nan 8.360 nan 0.000 0.458 6 K N -0.121 120.316 120.400 0.061 0.000 2.026 6 K HA -0.195 4.110 4.320 -0.025 0.000 0.208 6 K C 2.220 178.837 176.600 0.028 0.000 1.048 6 K CA 1.680 57.999 56.287 0.053 0.000 0.929 6 K CB -0.042 32.484 32.500 0.043 0.000 0.713 6 K HN 0.174 nan 8.250 nan 0.000 0.439 7 Q N 0.271 120.076 119.800 0.009 0.000 2.119 7 Q HA -0.155 4.170 4.340 -0.025 0.000 0.201 7 Q C 2.130 178.094 176.000 -0.059 0.000 0.972 7 Q CA 1.127 56.918 55.803 -0.019 0.000 0.847 7 Q CB -0.105 28.619 28.738 -0.022 0.000 0.903 7 Q HN 0.250 nan 8.270 nan 0.000 0.433 8 L N 0.795 121.970 121.223 -0.080 0.000 2.046 8 L HA -0.117 4.208 4.340 -0.025 0.000 0.208 8 L C 2.166 178.939 176.870 -0.162 0.000 1.077 8 L CA 2.037 56.784 54.840 -0.154 0.000 0.747 8 L CB -0.800 41.145 42.059 -0.190 0.000 0.896 8 L HN 0.116 nan 8.230 nan 0.000 0.432 9 A N -0.861 121.933 122.820 -0.044 0.000 1.902 9 A HA -0.230 4.075 4.320 -0.025 0.000 0.217 9 A C 2.184 179.713 177.584 -0.092 0.000 1.181 9 A CA 1.877 53.886 52.037 -0.047 0.000 0.623 9 A CB -0.605 18.494 19.000 0.166 0.000 0.818 9 A HN 0.621 nan 8.150 nan 0.000 0.443 10 E N -0.478 119.699 120.200 -0.039 0.000 2.072 10 E HA -0.101 4.234 4.350 -0.025 0.000 0.191 10 E C 1.998 178.577 176.600 -0.034 0.000 0.985 10 E CA 1.146 57.536 56.400 -0.016 0.000 0.801 10 E CB -0.244 29.456 29.700 0.000 0.000 0.750 10 E HN 0.390 nan 8.360 nan 0.000 0.452 11 V N 1.017 120.888 119.914 -0.071 0.000 2.332 11 V HA -0.250 3.855 4.120 -0.025 0.000 0.248 11 V C 2.323 178.380 176.094 -0.061 0.000 1.055 11 V CA 1.402 63.665 62.300 -0.061 0.000 1.038 11 V CB -0.382 31.371 31.823 -0.117 0.000 0.651 11 V HN 0.133 nan 8.190 nan 0.000 0.450 12 V N 0.195 120.009 119.914 -0.165 0.000 2.270 12 V HA -0.225 3.881 4.120 -0.025 0.000 0.245 12 V C 2.714 178.773 176.094 -0.059 0.000 1.043 12 V CA 1.997 64.192 62.300 -0.175 0.000 1.014 12 V CB -1.211 30.309 31.823 -0.504 0.000 0.645 12 V HN 0.549 nan 8.190 nan 0.000 0.447 13 A N 0.657 123.490 122.820 0.021 0.000 1.908 13 A HA -0.238 4.067 4.320 -0.025 0.000 0.218 13 A C 1.966 179.567 177.584 0.029 0.000 1.181 13 A CA 2.165 54.288 52.037 0.143 0.000 0.627 13 A CB -0.732 18.384 19.000 0.193 0.000 0.818 13 A HN 0.601 nan 8.150 nan 0.000 0.445 14 N N -0.580 118.129 118.700 0.016 0.000 2.453 14 N HA -0.050 4.675 4.740 -0.025 0.000 0.183 14 N C 1.358 176.854 175.510 -0.023 0.000 1.041 14 N CA 1.624 54.678 53.050 0.007 0.000 0.900 14 N CB -0.344 38.160 38.487 0.029 0.000 0.961 14 N HN 0.550 nan 8.380 nan 0.000 0.443 15 T N -0.607 113.929 114.554 -0.029 0.000 3.004 15 T HA 0.116 4.451 4.350 -0.025 0.000 0.243 15 T C 2.106 176.734 174.700 -0.120 0.000 1.020 15 T CA 0.136 62.205 62.100 -0.051 0.000 1.145 15 T CB -0.031 68.875 68.868 0.063 0.000 0.876 15 T HN -0.110 nan 8.240 nan 0.000 0.449 16 V N 2.079 121.871 119.914 -0.202 0.000 2.358 16 V HA -0.166 3.939 4.120 -0.025 0.000 0.246 16 V C 2.794 178.659 176.094 -0.380 0.000 1.047 16 V CA 1.940 64.013 62.300 -0.377 0.000 1.035 16 V CB -1.106 30.255 31.823 -0.770 0.000 0.658 16 V HN 0.511 nan 8.190 nan 0.000 0.452 17 T N 0.426 114.801 114.554 -0.298 0.000 2.652 17 T HA -0.121 4.214 4.350 -0.025 0.000 0.267 17 T C 0.003 174.631 174.700 -0.121 0.000 1.039 17 T CA 2.115 64.116 62.100 -0.165 0.000 1.153 17 T CB -1.165 67.680 68.868 -0.038 0.000 0.863 17 T HN 0.443 nan 8.240 nan 0.000 0.428 18 P HA 0.027 nan 4.420 nan 0.000 0.219 18 P C 1.607 178.842 177.300 -0.109 0.000 1.150 18 P CA 0.430 63.477 63.100 -0.088 0.000 0.814 18 P CB -0.134 31.518 31.700 -0.080 0.000 0.787 19 L N -1.189 119.951 121.223 -0.139 0.000 2.017 19 L HA -0.126 4.199 4.340 -0.025 0.000 0.208 19 L C 2.217 178.957 176.870 -0.215 0.000 1.073 19 L CA 2.045 56.788 54.840 -0.162 0.000 0.745 19 L CB -1.192 40.768 42.059 -0.166 0.000 0.894 19 L HN -0.121 nan 8.230 nan 0.000 0.432 20 M N -0.342 119.124 119.600 -0.223 0.000 2.159 20 M HA -0.210 4.255 4.480 -0.025 0.000 0.263 20 M C 2.161 178.376 176.300 -0.140 0.000 1.063 20 M CA 2.281 57.456 55.300 -0.209 0.000 1.110 20 M CB -0.347 32.153 32.600 -0.167 0.000 1.374 20 M HN 0.384 nan 8.290 nan 0.000 0.411 21 K N 0.418 120.754 120.400 -0.106 0.000 2.062 21 K HA 0.034 4.339 4.320 -0.025 0.000 0.205 21 K C 1.921 178.480 176.600 -0.070 0.000 1.051 21 K CA 1.450 57.694 56.287 -0.072 0.000 0.941 21 K CB -0.421 32.047 32.500 -0.052 0.000 0.719 21 K HN 0.165 nan 8.250 nan 0.000 0.440 22 A N 1.137 123.910 122.820 -0.078 0.000 1.969 22 A HA -0.070 4.235 4.320 -0.025 0.000 0.218 22 A C 1.761 179.309 177.584 -0.060 0.000 1.169 22 A CA 0.990 52.990 52.037 -0.061 0.000 0.635 22 A CB -0.183 18.782 19.000 -0.058 0.000 0.810 22 A HN 0.346 nan 8.150 nan 0.000 0.445 23 Q N -0.486 119.253 119.800 -0.102 0.000 2.247 23 Q HA 0.182 4.507 4.340 -0.025 0.000 0.204 23 Q C 0.102 176.054 176.000 -0.081 0.000 0.872 23 Q CA 0.553 56.299 55.803 -0.094 0.000 0.951 23 Q CB 0.212 28.828 28.738 -0.204 0.000 1.099 23 Q HN 0.560 nan 8.270 nan 0.000 0.501 24 S N -0.104 115.550 115.700 -0.078 0.000 3.581 24 S HA -0.113 4.342 4.470 -0.025 0.000 0.354 24 S C 0.251 174.813 174.600 -0.064 0.000 1.059 24 S CA 0.371 58.535 58.200 -0.060 0.000 1.060 24 S CB -1.773 61.407 63.200 -0.033 0.000 0.908 24 S HN 0.227 nan 8.310 nan 0.000 0.475 25 V N 1.523 121.376 119.914 -0.102 0.000 2.470 25 V HA 0.112 4.217 4.120 -0.025 0.000 0.276 25 V C -0.636 175.440 176.094 -0.029 0.000 1.040 25 V CA -1.326 60.929 62.300 -0.075 0.000 1.008 25 V CB 0.784 32.501 31.823 -0.176 0.000 0.990 25 V HN 0.173 nan 8.190 nan 0.000 0.477 26 P HA 0.057 nan 4.420 nan 0.000 0.215 26 P C 0.630 177.981 177.300 0.084 0.000 1.157 26 P CA 1.074 64.160 63.100 -0.024 0.000 0.863 26 P CB 0.251 31.886 31.700 -0.110 0.000 0.787 27 G N -1.716 107.191 108.800 0.180 0.000 2.704 27 G HA2 0.672 4.617 3.960 -0.025 0.000 0.293 27 G HA3 0.672 4.617 3.960 -0.025 0.000 0.293 27 G C -1.986 173.122 174.900 0.347 0.000 1.421 27 G CA -0.370 44.895 45.100 0.276 0.000 0.870 27 G HN 0.025 nan 8.290 nan 0.000 0.492 28 M N 0.867 120.693 119.600 0.376 0.000 2.365 28 M HA 0.660 5.125 4.480 -0.025 0.000 0.287 28 M C -1.448 175.078 176.300 0.378 0.000 1.154 28 M CA -0.716 54.767 55.300 0.305 0.000 0.941 28 M CB 2.170 34.874 32.600 0.173 0.000 1.704 28 M HN 0.932 nan 8.290 nan 0.000 0.479 29 A N 4.109 127.038 122.820 0.181 0.000 2.303 29 A HA 0.791 5.096 4.320 -0.025 0.000 0.320 29 A C -1.401 176.315 177.584 0.220 0.000 1.192 29 A CA -0.551 51.626 52.037 0.233 0.000 0.821 29 A CB 1.129 20.249 19.000 0.200 0.000 1.188 29 A HN 0.593 nan 8.150 nan 0.000 0.492 30 V N 1.154 121.289 119.914 0.368 0.000 2.680 30 V HA 0.844 4.949 4.120 -0.025 0.000 0.309 30 V C 0.187 176.540 176.094 0.433 0.000 1.052 30 V CA -0.240 62.291 62.300 0.385 0.000 0.908 30 V CB 1.810 33.910 31.823 0.462 0.000 1.001 30 V HN 1.322 nan 8.190 nan 0.000 0.431 31 A N 3.568 126.599 122.820 0.352 0.000 2.381 31 A HA 0.865 5.170 4.320 -0.025 0.000 0.299 31 A C -1.292 176.420 177.584 0.215 0.000 1.049 31 A CA -0.501 51.707 52.037 0.284 0.000 0.715 31 A CB 1.838 21.024 19.000 0.311 0.000 1.222 31 A HN 0.665 nan 8.150 nan 0.000 0.428 32 V N 3.995 124.034 119.914 0.210 0.000 2.448 32 V HA 0.399 4.504 4.120 -0.025 0.000 0.295 32 V C -0.558 175.652 176.094 0.194 0.000 1.025 32 V CA -0.590 61.823 62.300 0.187 0.000 0.859 32 V CB 1.581 33.526 31.823 0.202 0.000 0.988 32 V HN 0.723 nan 8.190 nan 0.000 0.431 33 I N 5.392 126.032 120.570 0.118 0.000 2.304 33 I HA 0.435 4.590 4.170 -0.025 0.000 0.291 33 I C -0.715 175.527 176.117 0.208 0.000 1.018 33 I CA -0.361 60.999 61.300 0.101 0.000 1.260 33 I CB 0.476 38.459 38.000 -0.028 0.000 1.390 33 I HN 0.675 nan 8.210 nan 0.000 0.475 34 Y N 5.301 125.674 120.300 0.122 0.000 2.441 34 Y HA 0.253 4.787 4.550 -0.025 0.000 0.334 34 Y C 0.130 176.099 175.900 0.116 0.000 1.061 34 Y CA -1.023 57.122 58.100 0.075 0.000 1.032 34 Y CB 1.415 39.869 38.460 -0.010 0.000 1.266 34 Y HN 0.686 nan 8.280 nan 0.000 0.441 35 Q N 4.305 123.876 119.800 -0.382 0.000 2.435 35 Q HA -0.221 4.104 4.340 -0.025 0.000 0.312 35 Q C 0.978 176.881 176.000 -0.162 0.000 1.333 35 Q CA 1.369 56.956 55.803 -0.361 0.000 0.883 35 Q CB -1.475 26.952 28.738 -0.518 0.000 1.170 35 Q HN 1.490 nan 8.270 nan 0.000 0.443 36 G N -0.123 108.605 108.800 -0.121 0.000 2.148 36 G HA2 -0.368 3.577 3.960 -0.025 0.000 0.254 36 G HA3 -0.368 3.577 3.960 -0.025 0.000 0.254 36 G C -0.044 174.789 174.900 -0.113 0.000 0.981 36 G CA 0.873 45.908 45.100 -0.108 0.000 0.670 36 G HN 0.615 nan 8.290 nan 0.000 0.528 37 K N -1.007 119.320 120.400 -0.121 0.000 2.551 37 K HA 0.725 5.030 4.320 -0.025 0.000 0.269 37 K C -3.419 172.977 176.600 -0.340 0.000 0.949 37 K CA -2.206 53.949 56.287 -0.221 0.000 0.849 37 K CB 2.894 35.233 32.500 -0.267 0.000 1.411 37 K HN 0.009 nan 8.250 nan 0.000 0.432 38 P HA 0.200 nan 4.420 nan 0.000 0.282 38 P C -1.168 175.602 177.300 -0.883 0.000 1.249 38 P CA -0.166 62.621 63.100 -0.522 0.000 0.806 38 P CB 0.642 32.046 31.700 -0.494 0.000 0.984 39 H N 1.935 120.676 119.070 -0.549 0.000 2.658 39 H HA 0.298 4.839 4.556 -0.025 0.000 0.337 39 H C -0.608 174.274 175.328 -0.743 0.000 1.009 39 H CA -0.240 55.491 56.048 -0.528 0.000 1.231 39 H CB 0.950 30.626 29.762 -0.144 0.000 1.508 39 H HN 0.395 nan 8.280 nan 0.000 0.517 40 Y N 1.995 122.049 120.300 -0.409 0.000 2.361 40 Y HA 0.338 4.873 4.550 -0.025 0.000 0.332 40 Y C -0.545 174.930 175.900 -0.707 0.000 1.101 40 Y CA -0.753 57.120 58.100 -0.378 0.000 1.137 40 Y CB 1.079 39.444 38.460 -0.158 0.000 1.207 40 Y HN 0.448 nan 8.280 nan 0.000 0.463 41 Y N 0.218 120.672 120.300 0.257 0.000 2.361 41 Y HA 0.502 5.037 4.550 -0.025 0.000 0.328 41 Y C -0.276 175.651 175.900 0.045 0.000 1.044 41 Y CA -1.362 56.791 58.100 0.088 0.000 1.085 41 Y CB 1.995 40.570 38.460 0.191 0.000 1.194 41 Y HN 0.569 nan 8.280 nan 0.000 0.438 42 T N -0.022 114.481 114.554 -0.083 0.000 2.829 42 T HA 0.850 5.185 4.350 -0.025 0.000 0.280 42 T C -1.047 173.472 174.700 -0.301 0.000 0.999 42 T CA -0.706 61.391 62.100 -0.005 0.000 0.983 42 T CB 1.091 70.005 68.868 0.076 0.000 0.968 42 T HN 0.256 nan 8.240 nan 0.000 0.446 43 F N 0.717 120.773 119.950 0.176 0.000 2.576 43 F HA 0.752 5.264 4.527 -0.025 0.000 0.313 43 F C 1.150 177.032 175.800 0.136 0.000 1.078 43 F CA 0.029 58.111 58.000 0.137 0.000 0.921 43 F CB 1.850 40.918 39.000 0.113 0.000 1.232 43 F HN 1.217 nan 8.300 nan 0.000 0.459 44 G N 2.202 111.170 108.800 0.279 0.000 2.569 44 G HA2 -0.132 3.813 3.960 -0.025 0.000 0.259 44 G HA3 -0.132 3.813 3.960 -0.025 0.000 0.259 44 G C -1.136 173.861 174.900 0.162 0.000 1.263 44 G CA -0.721 44.494 45.100 0.192 0.000 0.928 44 G HN 0.521 nan 8.290 nan 0.000 0.572 45 K N 0.192 120.677 120.400 0.141 0.000 2.207 45 K HA 0.740 5.045 4.320 -0.025 0.000 0.255 45 K C 1.044 177.756 176.600 0.186 0.000 0.941 45 K CA -0.117 56.249 56.287 0.133 0.000 0.825 45 K CB 1.587 34.132 32.500 0.075 0.000 1.119 45 K HN 0.960 nan 8.250 nan 0.000 0.430 46 A N 1.071 124.002 122.820 0.186 0.000 2.044 46 A HA -0.001 4.304 4.320 -0.025 0.000 0.213 46 A C 0.135 177.896 177.584 0.295 0.000 1.169 46 A CA 0.994 53.150 52.037 0.198 0.000 0.724 46 A CB 0.212 19.284 19.000 0.121 0.000 0.840 46 A HN 0.624 nan 8.150 nan 0.000 0.463 47 D N -0.912 119.648 120.400 0.266 0.000 2.479 47 D HA 0.391 5.016 4.640 -0.025 0.000 0.246 47 D C 0.578 176.983 176.300 0.176 0.000 1.336 47 D CA -0.409 53.779 54.000 0.312 0.000 0.967 47 D CB 0.788 41.763 40.800 0.292 0.000 1.275 47 D HN 0.125 nan 8.370 nan 0.000 0.577 48 I N 2.051 122.704 120.570 0.139 0.000 2.202 48 I HA -0.195 3.960 4.170 -0.025 0.000 0.242 48 I C 2.426 178.541 176.117 -0.003 0.000 1.091 48 I CA 1.178 62.471 61.300 -0.012 0.000 1.368 48 I CB -0.047 37.834 38.000 -0.198 0.000 1.058 48 I HN 0.420 nan 8.210 nan 0.000 0.410 49 A N 0.664 123.486 122.820 0.003 0.000 1.898 49 A HA -0.072 4.233 4.320 -0.025 0.000 0.216 49 A C 2.403 179.984 177.584 -0.005 0.000 1.181 49 A CA 1.772 53.796 52.037 -0.021 0.000 0.620 49 A CB -0.708 18.259 19.000 -0.056 0.000 0.819 49 A HN 0.432 nan 8.150 nan 0.000 0.442 50 A N -1.412 121.420 122.820 0.019 0.000 2.208 50 A HA 0.205 4.510 4.320 -0.025 0.000 0.209 50 A C 0.976 178.583 177.584 0.038 0.000 1.161 50 A CA 0.924 52.981 52.037 0.032 0.000 0.782 50 A CB -0.505 18.530 19.000 0.058 0.000 0.816 50 A HN 0.766 nan 8.150 nan 0.000 0.477 51 N N -0.739 117.986 118.700 0.041 0.000 2.740 51 N HA -0.146 4.579 4.740 -0.025 0.000 0.248 51 N C -0.761 174.781 175.510 0.054 0.000 1.062 51 N CA 0.940 54.014 53.050 0.039 0.000 0.704 51 N CB -1.546 36.955 38.487 0.023 0.000 0.968 51 N HN 0.599 nan 8.380 nan 0.000 0.547 52 K N 0.655 121.101 120.400 0.077 0.000 2.201 52 K HA 0.365 4.670 4.320 -0.025 0.000 0.278 52 K C -2.267 174.389 176.600 0.093 0.000 1.027 52 K CA -1.494 54.842 56.287 0.081 0.000 0.909 52 K CB 1.357 33.914 32.500 0.096 0.000 1.062 52 K HN 0.206 nan 8.250 nan 0.000 0.465 53 P HA 0.121 nan 4.420 nan 0.000 0.278 53 P C -0.328 177.044 177.300 0.120 0.000 1.258 53 P CA -0.545 62.614 63.100 0.097 0.000 0.811 53 P CB 0.903 32.647 31.700 0.074 0.000 1.063 54 V N 1.837 121.845 119.914 0.156 0.000 2.530 54 V HA 0.288 4.393 4.120 -0.025 0.000 0.282 54 V C 1.126 177.316 176.094 0.160 0.000 1.048 54 V CA 0.569 62.992 62.300 0.206 0.000 0.997 54 V CB 0.556 32.575 31.823 0.327 0.000 0.987 54 V HN 0.871 nan 8.190 nan 0.000 0.477 55 T N 2.817 117.460 114.554 0.148 0.000 2.888 55 T HA 0.505 4.840 4.350 -0.025 0.000 0.288 55 T C -2.439 172.308 174.700 0.077 0.000 1.063 55 T CA -2.105 60.048 62.100 0.089 0.000 1.010 55 T CB 2.157 71.062 68.868 0.063 0.000 1.214 55 T HN 0.328 nan 8.240 nan 0.000 0.533 56 P HA 0.078 nan 4.420 nan 0.000 0.239 56 P C 0.999 178.225 177.300 -0.123 0.000 1.184 56 P CA 0.573 63.595 63.100 -0.129 0.000 0.760 56 P CB 0.081 31.584 31.700 -0.328 0.000 0.884 57 Q N -1.904 117.854 119.800 -0.072 0.000 2.352 57 Q HA 0.096 4.421 4.340 -0.025 0.000 0.212 57 Q C 0.334 176.304 176.000 -0.051 0.000 0.888 57 Q CA 0.535 56.247 55.803 -0.151 0.000 0.934 57 Q CB -0.240 28.396 28.738 -0.170 0.000 1.093 57 Q HN 0.194 nan 8.270 nan 0.000 0.523 58 T N 2.586 117.185 114.554 0.074 0.000 2.902 58 T HA 0.190 4.525 4.350 -0.025 0.000 0.301 58 T C 0.338 175.056 174.700 0.031 0.000 1.012 58 T CA 0.185 62.319 62.100 0.056 0.000 1.151 58 T CB 0.456 69.344 68.868 0.033 0.000 0.946 58 T HN 0.084 nan 8.240 nan 0.000 0.542 59 L N 3.990 125.175 121.223 -0.062 0.000 2.292 59 L HA 0.534 4.859 4.340 -0.025 0.000 0.284 59 L C -0.504 176.239 176.870 -0.211 0.000 1.065 59 L CA -0.514 54.280 54.840 -0.076 0.000 0.806 59 L CB 0.436 42.382 42.059 -0.189 0.000 1.175 59 L HN 0.551 nan 8.230 nan 0.000 0.431 60 F N 0.446 120.386 119.950 -0.018 0.000 2.561 60 F HA 0.381 4.893 4.527 -0.026 0.000 0.321 60 F C 0.276 175.845 175.800 -0.385 0.000 1.065 60 F CA -0.870 57.094 58.000 -0.060 0.000 0.934 60 F CB 1.605 40.733 39.000 0.214 0.000 1.215 60 F HN 0.380 nan 8.300 nan 0.000 0.471 61 E N 2.358 122.127 120.200 -0.719 0.000 2.259 61 E HA 0.213 4.548 4.350 -0.025 0.000 0.281 61 E C 0.460 176.995 176.600 -0.107 0.000 1.037 61 E CA -0.144 55.972 56.400 -0.474 0.000 0.854 61 E CB 1.092 30.397 29.700 -0.658 0.000 1.051 61 E HN 0.617 nan 8.360 nan 0.000 0.409 62 L N 2.696 123.902 121.223 -0.027 0.000 2.313 62 L HA 0.040 4.365 4.340 -0.025 0.000 0.214 62 L C 1.391 178.322 176.870 0.102 0.000 1.119 62 L CA 0.670 55.548 54.840 0.063 0.000 0.809 62 L CB -0.816 41.271 42.059 0.046 0.000 0.933 62 L HN 0.919 nan 8.230 nan 0.000 0.449 63 G N 0.211 109.073 108.800 0.102 0.000 2.566 63 G HA2 -0.376 3.569 3.960 -0.025 0.000 0.280 63 G HA3 -0.376 3.569 3.960 -0.025 0.000 0.280 63 G C 0.761 175.774 174.900 0.188 0.000 1.225 63 G CA 0.267 45.453 45.100 0.142 0.000 0.966 63 G HN 0.173 nan 8.290 nan 0.000 0.560 64 S N 0.236 116.039 115.700 0.172 0.000 2.500 64 S HA 0.017 4.472 4.470 -0.025 0.000 0.239 64 S C 2.286 176.953 174.600 0.112 0.000 0.989 64 S CA 1.316 59.617 58.200 0.168 0.000 0.951 64 S CB -0.292 62.974 63.200 0.111 0.000 0.759 64 S HN 0.462 nan 8.310 nan 0.000 0.523 65 I N 1.049 121.680 120.570 0.103 0.000 2.916 65 I HA -0.098 4.057 4.170 -0.025 0.000 0.267 65 I C 1.917 178.113 176.117 0.132 0.000 1.263 65 I CA 0.467 61.814 61.300 0.078 0.000 1.471 65 I CB -0.262 37.812 38.000 0.122 0.000 1.089 65 I HN 0.181 nan 8.210 nan 0.000 0.468 66 S N 0.793 116.581 115.700 0.146 0.000 2.442 66 S HA -0.145 4.310 4.470 -0.025 0.000 0.236 66 S C 1.855 176.570 174.600 0.192 0.000 1.007 66 S CA 1.063 59.356 58.200 0.156 0.000 0.965 66 S CB -0.146 63.093 63.200 0.065 0.000 0.773 66 S HN 0.451 nan 8.310 nan 0.000 0.504 67 K N 0.994 121.470 120.400 0.127 0.000 2.283 67 K HA -0.074 4.231 4.320 -0.025 0.000 0.202 67 K C 2.383 179.002 176.600 0.031 0.000 1.048 67 K CA 1.524 57.876 56.287 0.108 0.000 0.948 67 K CB -0.369 32.209 32.500 0.131 0.000 0.742 67 K HN 0.579 nan 8.250 nan 0.000 0.458 68 T N -1.371 113.116 114.554 -0.112 0.000 2.904 68 T HA -0.079 4.256 4.350 -0.025 0.000 0.267 68 T C 1.700 176.414 174.700 0.022 0.000 1.059 68 T CA 0.748 62.626 62.100 -0.369 0.000 1.137 68 T CB -0.317 67.950 68.868 -1.003 0.000 0.879 68 T HN 0.019 nan 8.240 nan 0.000 0.467 69 F N 2.172 122.134 119.950 0.021 0.000 2.206 69 F HA 0.075 4.586 4.527 -0.026 0.000 0.298 69 F C 2.941 178.785 175.800 0.073 0.000 1.090 69 F CA 1.201 59.171 58.000 -0.050 0.000 1.323 69 F CB -0.960 37.849 39.000 -0.318 0.000 1.028 69 F HN 0.142 nan 8.300 nan 0.000 0.492 70 T N -0.681 114.054 114.554 0.301 0.000 2.777 70 T HA -0.120 4.215 4.350 -0.025 0.000 0.266 70 T C 2.392 177.271 174.700 0.300 0.000 1.040 70 T CA 1.387 63.675 62.100 0.314 0.000 1.141 70 T CB -1.014 68.026 68.868 0.286 0.000 0.868 70 T HN 0.424 nan 8.240 nan 0.000 0.444 71 G N 0.985 109.931 108.800 0.243 0.000 2.418 71 G HA2 -0.155 3.790 3.960 -0.025 0.000 0.217 71 G HA3 -0.155 3.790 3.960 -0.025 0.000 0.217 71 G C 1.684 176.737 174.900 0.254 0.000 1.158 71 G CA 0.758 46.000 45.100 0.237 0.000 0.771 71 G HN 0.436 nan 8.290 nan 0.000 0.545 72 V N 0.535 120.605 119.914 0.261 0.000 2.453 72 V HA -0.073 4.032 4.120 -0.025 0.000 0.247 72 V C 2.639 178.853 176.094 0.201 0.000 1.048 72 V CA 1.415 63.872 62.300 0.262 0.000 1.049 72 V CB -0.269 31.785 31.823 0.385 0.000 0.672 72 V HN 0.340 nan 8.190 nan 0.000 0.457 73 L N 1.396 122.726 121.223 0.178 0.000 2.046 73 L HA -0.013 4.312 4.340 -0.025 0.000 0.208 73 L C 2.308 179.214 176.870 0.061 0.000 1.077 73 L CA 2.419 57.306 54.840 0.079 0.000 0.747 73 L CB -1.239 40.820 42.059 0.001 0.000 0.896 73 L HN 0.265 nan 8.230 nan 0.000 0.432 74 G N -1.231 107.646 108.800 0.128 0.000 2.408 74 G HA2 -0.173 3.772 3.960 -0.025 0.000 0.217 74 G HA3 -0.173 3.772 3.960 -0.025 0.000 0.217 74 G C 1.518 176.516 174.900 0.163 0.000 1.150 74 G CA 0.506 45.679 45.100 0.121 0.000 0.776 74 G HN 0.581 nan 8.290 nan 0.000 0.542 75 G N 0.585 109.498 108.800 0.187 0.000 2.422 75 G HA2 -0.212 3.733 3.960 -0.025 0.000 0.218 75 G HA3 -0.212 3.733 3.960 -0.025 0.000 0.218 75 G C 1.425 176.385 174.900 0.100 0.000 1.146 75 G CA 1.334 46.526 45.100 0.152 0.000 0.769 75 G HN 0.501 nan 8.290 nan 0.000 0.547 76 D N 0.496 120.945 120.400 0.082 0.000 2.117 76 D HA 0.043 4.668 4.640 -0.025 0.000 0.197 76 D C 2.669 178.985 176.300 0.026 0.000 0.987 76 D CA 1.376 55.405 54.000 0.049 0.000 0.829 76 D CB -0.238 40.587 40.800 0.041 0.000 0.961 76 D HN 0.233 nan 8.370 nan 0.000 0.460 77 A N 0.019 122.845 122.820 0.010 0.000 1.933 77 A HA -0.099 4.206 4.320 -0.025 0.000 0.218 77 A C 2.311 179.899 177.584 0.006 0.000 1.175 77 A CA 1.071 53.098 52.037 -0.017 0.000 0.628 77 A CB -0.737 18.218 19.000 -0.075 0.000 0.814 77 A HN 0.386 nan 8.150 nan 0.000 0.444 78 I N -0.289 120.303 120.570 0.036 0.000 2.252 78 I HA -0.238 3.917 4.170 -0.025 0.000 0.245 78 I C 2.888 179.035 176.117 0.050 0.000 1.102 78 I CA 1.047 62.380 61.300 0.056 0.000 1.385 78 I CB -0.295 37.758 38.000 0.089 0.000 1.064 78 I HN 0.328 nan 8.210 nan 0.000 0.414 79 A N 0.618 123.466 122.820 0.047 0.000 2.070 79 A HA -0.150 4.155 4.320 -0.025 0.000 0.220 79 A C 2.308 179.908 177.584 0.027 0.000 1.159 79 A CA 1.288 53.347 52.037 0.038 0.000 0.656 79 A CB -0.508 18.514 19.000 0.036 0.000 0.800 79 A HN 0.348 nan 8.150 nan 0.000 0.453 80 R N -1.792 118.722 120.500 0.023 0.000 2.240 80 R HA 0.174 4.499 4.340 -0.025 0.000 0.203 80 R C 1.354 177.666 176.300 0.021 0.000 1.011 80 R CA 0.595 56.705 56.100 0.016 0.000 1.007 80 R CB -0.027 30.277 30.300 0.007 0.000 0.911 80 R HN 0.674 nan 8.270 nan 0.000 0.468 81 G N 0.900 109.718 108.800 0.030 0.000 2.157 81 G HA2 -0.288 3.657 3.960 -0.025 0.000 0.239 81 G HA3 -0.288 3.657 3.960 -0.025 0.000 0.239 81 G C 0.543 175.472 174.900 0.048 0.000 0.982 81 G CA 0.373 45.496 45.100 0.039 0.000 0.650 81 G HN 0.414 nan 8.290 nan 0.000 0.527 82 E N -0.400 119.822 120.200 0.038 0.000 2.158 82 E HA 0.226 4.561 4.350 -0.025 0.000 0.191 82 E C 1.510 178.159 176.600 0.082 0.000 0.982 82 E CA 1.212 57.640 56.400 0.046 0.000 0.823 82 E CB 0.152 29.855 29.700 0.006 0.000 0.766 82 E HN 0.911 nan 8.360 nan 0.000 0.468 83 I N -4.008 116.592 120.570 0.050 0.000 3.191 83 I HA 0.545 4.700 4.170 -0.025 0.000 0.313 83 I C -0.846 175.334 176.117 0.106 0.000 1.193 83 I CA -1.141 60.200 61.300 0.068 0.000 0.968 83 I CB 2.498 40.372 38.000 -0.210 0.000 1.262 83 I HN -0.300 nan 8.210 nan 0.000 0.456 84 S N 2.047 117.846 115.700 0.165 0.000 2.538 84 S HA 0.553 5.008 4.470 -0.025 0.000 0.288 84 S C 0.371 175.066 174.600 0.159 0.000 1.108 84 S CA -0.803 57.485 58.200 0.146 0.000 0.971 84 S CB 1.747 65.032 63.200 0.143 0.000 1.041 84 S HN 0.778 nan 8.310 nan 0.000 0.483 85 L N 2.488 123.786 121.223 0.125 0.000 2.275 85 L HA 0.015 4.340 4.340 -0.025 0.000 0.215 85 L C 1.189 178.128 176.870 0.113 0.000 1.119 85 L CA 0.860 55.761 54.840 0.101 0.000 0.790 85 L CB -0.154 41.917 42.059 0.020 0.000 0.919 85 L HN 0.667 nan 8.230 nan 0.000 0.443 86 D N -0.659 119.812 120.400 0.118 0.000 2.355 86 D HA -0.018 4.607 4.640 -0.025 0.000 0.218 86 D C 0.321 176.703 176.300 0.137 0.000 1.004 86 D CA 0.467 54.536 54.000 0.115 0.000 0.880 86 D CB 0.073 40.928 40.800 0.091 0.000 0.911 86 D HN 0.250 nan 8.370 nan 0.000 0.528 87 D N 1.793 122.299 120.400 0.177 0.000 2.372 87 D HA 0.114 4.739 4.640 -0.025 0.000 0.243 87 D C -2.020 174.406 176.300 0.210 0.000 1.121 87 D CA -1.294 52.821 54.000 0.193 0.000 0.898 87 D CB 0.928 41.907 40.800 0.299 0.000 1.202 87 D HN 0.062 nan 8.370 nan 0.000 0.428 88 P HA 0.015 nan 4.420 nan 0.000 0.274 88 P C 0.954 178.381 177.300 0.213 0.000 1.231 88 P CA -0.414 62.792 63.100 0.177 0.000 0.790 88 P CB 1.109 32.885 31.700 0.127 0.000 0.951 89 V N 2.118 122.184 119.914 0.253 0.000 2.392 89 V HA -0.242 3.863 4.120 -0.025 0.000 0.249 89 V C 2.632 178.821 176.094 0.157 0.000 1.059 89 V CA 2.980 65.426 62.300 0.243 0.000 1.051 89 V CB -1.986 29.970 31.823 0.222 0.000 0.658 89 V HN 0.731 nan 8.190 nan 0.000 0.455 90 T N -1.259 113.346 114.554 0.084 0.000 2.977 90 T HA -0.255 4.080 4.350 -0.025 0.000 0.271 90 T C 1.863 176.547 174.700 -0.027 0.000 1.105 90 T CA 1.399 63.505 62.100 0.010 0.000 1.116 90 T CB -0.477 68.392 68.868 0.002 0.000 0.878 90 T HN 0.505 nan 8.240 nan 0.000 0.509 91 R N -0.102 120.334 120.500 -0.106 0.000 2.115 91 R HA -0.058 4.267 4.340 -0.025 0.000 0.230 91 R C 1.154 177.144 176.300 -0.517 0.000 1.111 91 R CA 1.169 57.056 56.100 -0.354 0.000 0.976 91 R CB -0.213 29.759 30.300 -0.548 0.000 0.870 91 R HN 0.555 nan 8.270 nan 0.000 0.445 92 Y N -2.767 117.562 120.300 0.048 0.000 2.449 92 Y HA 0.133 4.666 4.550 -0.028 0.000 0.254 92 Y C 0.012 175.960 175.900 0.080 0.000 1.140 92 Y CA -0.368 57.747 58.100 0.026 0.000 1.272 92 Y CB 0.578 39.024 38.460 -0.023 0.000 1.114 92 Y HN 0.109 nan 8.280 nan 0.000 0.525 93 W N 1.845 123.121 121.300 -0.041 0.000 2.073 93 W HA 0.394 5.046 4.660 -0.013 0.000 0.295 93 W C -2.552 173.900 176.519 -0.111 0.000 1.005 93 W CA -3.598 53.694 57.345 -0.090 0.000 1.451 93 W CB 0.951 30.314 29.460 -0.162 0.000 1.515 93 W HN -0.104 nan 8.180 nan 0.000 0.341 94 P HA -0.264 nan 4.420 nan 0.000 0.216 94 P C 1.820 179.064 177.300 -0.094 0.000 1.150 94 P CA 2.272 65.373 63.100 0.001 0.000 0.843 94 P CB 0.295 32.011 31.700 0.027 0.000 0.787 95 Q N -0.943 118.777 119.800 -0.133 0.000 2.500 95 Q HA -0.062 4.263 4.340 -0.025 0.000 0.213 95 Q C 0.727 176.451 176.000 -0.460 0.000 0.974 95 Q CA 0.609 56.266 55.803 -0.244 0.000 0.918 95 Q CB -0.874 27.770 28.738 -0.156 0.000 0.980 95 Q HN 0.273 nan 8.270 nan 0.000 0.505 96 L N 3.518 124.343 121.223 -0.664 0.000 2.395 96 L HA 0.090 4.415 4.340 -0.025 0.000 0.268 96 L C 0.842 177.505 176.870 -0.346 0.000 1.223 96 L CA 0.415 54.824 54.840 -0.719 0.000 1.093 96 L CB 0.452 41.912 42.059 -0.998 0.000 1.349 96 L HN 0.168 nan 8.230 nan 0.000 0.427 97 T N -0.523 113.908 114.554 -0.205 0.000 3.065 97 T HA 0.194 4.529 4.350 -0.025 0.000 0.252 97 T C 0.985 175.698 174.700 0.021 0.000 1.099 97 T CA 0.163 62.219 62.100 -0.073 0.000 1.063 97 T CB -0.269 68.563 68.868 -0.060 0.000 0.948 97 T HN 0.552 nan 8.240 nan 0.000 0.506 98 G N 1.807 110.657 108.800 0.084 0.000 2.265 98 G HA2 0.196 4.141 3.960 -0.025 0.000 0.240 98 G HA3 0.196 4.141 3.960 -0.025 0.000 0.240 98 G C 0.761 175.785 174.900 0.207 0.000 1.270 98 G CA -0.618 44.588 45.100 0.176 0.000 0.901 98 G HN 0.114 nan 8.290 nan 0.000 0.507 99 K N 1.473 121.935 120.400 0.102 0.000 2.442 99 K HA -0.095 4.210 4.320 -0.025 0.000 0.198 99 K C 2.536 179.168 176.600 0.054 0.000 1.042 99 K CA 0.785 57.118 56.287 0.076 0.000 0.958 99 K CB 0.064 32.581 32.500 0.029 0.000 0.766 99 K HN 0.845 nan 8.250 nan 0.000 0.474 100 Q N -0.822 118.980 119.800 0.004 0.000 2.364 100 Q HA -0.147 4.178 4.340 -0.025 0.000 0.207 100 Q C 1.079 176.976 176.000 -0.172 0.000 0.970 100 Q CA 0.983 56.690 55.803 -0.161 0.000 0.888 100 Q CB -0.387 28.141 28.738 -0.350 0.000 0.951 100 Q HN 0.359 nan 8.270 nan 0.000 0.469 101 W N 1.957 123.294 121.300 0.062 0.000 3.047 101 W HA 0.150 4.798 4.660 -0.020 0.000 0.250 101 W C 0.973 177.548 176.519 0.093 0.000 1.314 101 W CA -0.344 57.071 57.345 0.118 0.000 1.540 101 W CB 0.335 29.857 29.460 0.103 0.000 1.127 101 W HN 0.179 nan 8.180 nan 0.000 0.679 102 Q N 0.508 120.436 119.800 0.214 0.000 2.289 102 Q HA 0.310 4.636 4.340 -0.025 0.000 0.273 102 Q C 1.265 177.343 176.000 0.131 0.000 1.029 102 Q CA 1.309 57.204 55.803 0.154 0.000 0.896 102 Q CB 0.545 29.341 28.738 0.096 0.000 1.182 102 Q HN 0.357 nan 8.270 nan 0.000 0.385 103 G N 3.906 112.792 108.800 0.143 0.000 2.194 103 G HA2 -0.237 3.708 3.960 -0.025 0.000 0.236 103 G HA3 -0.237 3.708 3.960 -0.025 0.000 0.236 103 G C 0.077 175.079 174.900 0.169 0.000 0.987 103 G CA -0.003 45.177 45.100 0.134 0.000 0.635 103 G HN 0.632 nan 8.290 nan 0.000 0.520 104 I N 2.072 122.774 120.570 0.220 0.000 2.312 104 I HA 0.412 4.567 4.170 -0.025 0.000 0.291 104 I C 0.936 177.223 176.117 0.284 0.000 1.031 104 I CA -0.630 60.830 61.300 0.267 0.000 1.293 104 I CB 0.773 38.981 38.000 0.346 0.000 1.403 104 I HN 0.087 nan 8.210 nan 0.000 0.484 105 R N 4.798 125.442 120.500 0.240 0.000 2.607 105 R HA 0.420 4.745 4.340 -0.025 0.000 0.261 105 R C 0.970 177.404 176.300 0.223 0.000 1.051 105 R CA -0.894 55.339 56.100 0.222 0.000 1.110 105 R CB 0.771 31.181 30.300 0.184 0.000 1.158 105 R HN 0.480 nan 8.270 nan 0.000 0.543 106 M N 0.823 120.558 119.600 0.225 0.000 2.213 106 M HA -0.123 4.342 4.480 -0.025 0.000 0.263 106 M C 1.968 178.322 176.300 0.090 0.000 1.062 106 M CA 1.399 56.844 55.300 0.242 0.000 1.105 106 M CB -0.872 31.898 32.600 0.283 0.000 1.385 106 M HN 0.560 nan 8.290 nan 0.000 0.417 107 L N 1.121 122.368 121.223 0.040 0.000 2.012 107 L HA -0.209 4.116 4.340 -0.025 0.000 0.210 107 L C 1.839 178.698 176.870 -0.017 0.000 1.073 107 L CA 2.020 56.809 54.840 -0.084 0.000 0.748 107 L CB -0.868 41.186 42.059 -0.009 0.000 0.891 107 L HN 0.244 nan 8.230 nan 0.000 0.431 108 D N -0.471 120.002 120.400 0.121 0.000 2.144 108 D HA -0.198 4.428 4.640 -0.025 0.000 0.199 108 D C 2.338 178.665 176.300 0.045 0.000 0.984 108 D CA 1.637 55.719 54.000 0.136 0.000 0.834 108 D CB -0.118 40.790 40.800 0.180 0.000 0.955 108 D HN 0.408 nan 8.370 nan 0.000 0.465 109 L N 0.834 122.092 121.223 0.058 0.000 2.017 109 L HA -0.141 4.184 4.340 -0.025 0.000 0.208 109 L C 2.635 179.425 176.870 -0.133 0.000 1.073 109 L CA 1.076 55.950 54.840 0.055 0.000 0.745 109 L CB -0.444 41.722 42.059 0.178 0.000 0.894 109 L HN -0.023 nan 8.230 nan 0.000 0.432 110 A N -0.269 122.298 122.820 -0.421 0.000 1.972 110 A HA -0.166 4.139 4.320 -0.025 0.000 0.219 110 A C 2.063 179.248 177.584 -0.665 0.000 1.169 110 A CA 2.056 53.601 52.037 -0.820 0.000 0.635 110 A CB -0.653 17.419 19.000 -1.547 0.000 0.810 110 A HN 0.522 nan 8.150 nan 0.000 0.446 111 T N -6.322 107.952 114.554 -0.468 0.000 3.129 111 T HA 0.327 4.662 4.350 -0.025 0.000 0.267 111 T C 0.168 174.666 174.700 -0.337 0.000 1.018 111 T CA 0.169 62.032 62.100 -0.396 0.000 0.903 111 T CB -0.546 68.389 68.868 0.111 0.000 1.067 111 T HN 0.672 nan 8.240 nan 0.000 0.549 112 Y N 0.914 121.219 120.300 0.008 0.000 4.177 112 Y HA -0.247 4.288 4.550 -0.025 0.000 0.227 112 Y C 1.143 176.991 175.900 -0.087 0.000 1.154 112 Y CA 0.485 58.580 58.100 -0.008 0.000 1.887 112 Y CB -3.171 35.312 38.460 0.039 0.000 1.594 112 Y HN 0.614 nan 8.280 nan 0.000 0.668 113 T N -4.415 110.117 114.554 -0.038 0.000 3.266 113 T HA 0.699 5.034 4.350 -0.025 0.000 0.278 113 T C 1.422 176.117 174.700 -0.008 0.000 1.010 113 T CA 0.145 62.147 62.100 -0.164 0.000 0.909 113 T CB 0.564 69.105 68.868 -0.545 0.000 1.122 113 T HN 0.495 nan 8.240 nan 0.000 0.536 114 A N 1.316 124.188 122.820 0.085 0.000 2.067 114 A HA 0.541 4.846 4.320 -0.025 0.000 0.219 114 A C 1.958 179.704 177.584 0.271 0.000 1.158 114 A CA 0.774 52.903 52.037 0.154 0.000 0.661 114 A CB -0.832 18.220 19.000 0.087 0.000 0.801 114 A HN 1.513 nan 8.150 nan 0.000 0.452 115 G N -3.470 105.514 108.800 0.308 0.000 2.157 115 G HA2 0.398 4.343 3.960 -0.025 0.000 0.114 115 G HA3 0.398 4.343 3.960 -0.025 0.000 0.114 115 G C 0.983 176.276 174.900 0.655 0.000 1.041 115 G CA 0.376 45.738 45.100 0.436 0.000 0.714 115 G HN 1.989 nan 8.290 nan 0.000 0.492 116 G N -0.820 108.361 108.800 0.634 0.000 2.155 116 G HA2 -0.060 3.885 3.960 -0.025 0.000 0.135 116 G HA3 -0.060 3.885 3.960 -0.025 0.000 0.135 116 G C 0.342 175.556 174.900 0.523 0.000 1.023 116 G CA -0.084 45.410 45.100 0.656 0.000 0.688 116 G HN 1.136 nan 8.290 nan 0.000 0.499 117 L N 2.239 123.570 121.223 0.180 0.000 2.490 117 L HA 0.271 4.597 4.340 -0.025 0.000 0.274 117 L C -0.753 176.138 176.870 0.035 0.000 1.201 117 L CA -1.295 53.410 54.840 -0.224 0.000 0.869 117 L CB 0.501 42.354 42.059 -0.344 0.000 1.123 117 L HN 0.111 nan 8.230 nan 0.000 0.484 118 P HA -0.046 nan 4.420 nan 0.000 0.272 118 P C 0.602 177.909 177.300 0.012 0.000 1.230 118 P CA -0.543 62.615 63.100 0.097 0.000 0.788 118 P CB 1.045 32.840 31.700 0.158 0.000 0.949 119 L N 0.483 121.677 121.223 -0.048 0.000 2.021 119 L HA -0.184 4.141 4.340 -0.025 0.000 0.215 119 L C 0.970 177.782 176.870 -0.097 0.000 1.074 119 L CA 2.074 56.818 54.840 -0.161 0.000 0.760 119 L CB -0.651 41.325 42.059 -0.139 0.000 0.889 119 L HN 0.402 nan 8.230 nan 0.000 0.433 120 Q N -1.059 118.716 119.800 -0.041 0.000 2.399 120 Q HA 0.426 4.751 4.340 -0.025 0.000 0.276 120 Q C -0.899 175.030 176.000 -0.118 0.000 1.098 120 Q CA -0.951 54.831 55.803 -0.035 0.000 0.827 120 Q CB 1.961 30.687 28.738 -0.021 0.000 1.386 120 Q HN -0.097 nan 8.270 nan 0.000 0.443 121 V N 3.718 123.523 119.914 -0.182 0.000 2.488 121 V HA 0.191 4.296 4.120 -0.025 0.000 0.277 121 V C -1.757 174.087 176.094 -0.416 0.000 1.046 121 V CA -1.110 60.897 62.300 -0.487 0.000 0.986 121 V CB 0.710 32.341 31.823 -0.320 0.000 0.989 121 V HN 0.638 nan 8.190 nan 0.000 0.475 122 P HA 0.082 nan 4.420 nan 0.000 0.268 122 P C 0.155 177.334 177.300 -0.202 0.000 1.208 122 P CA -0.194 62.727 63.100 -0.299 0.000 0.777 122 P CB 0.894 32.425 31.700 -0.282 0.000 0.875 123 D N 1.288 121.621 120.400 -0.112 0.000 2.265 123 D HA -0.152 4.473 4.640 -0.025 0.000 0.208 123 D C 1.554 177.818 176.300 -0.060 0.000 0.977 123 D CA 1.306 55.265 54.000 -0.069 0.000 0.871 123 D CB -0.092 40.684 40.800 -0.040 0.000 0.925 123 D HN 0.576 nan 8.370 nan 0.000 0.485 124 E N 0.261 120.421 120.200 -0.066 0.000 2.160 124 E HA -0.085 4.250 4.350 -0.025 0.000 0.195 124 E C 0.671 177.251 176.600 -0.035 0.000 0.991 124 E CA 0.367 56.744 56.400 -0.039 0.000 0.810 124 E CB 0.036 29.719 29.700 -0.028 0.000 0.742 124 E HN 0.038 nan 8.360 nan 0.000 0.466 125 V N 2.704 122.575 119.914 -0.071 0.000 2.390 125 V HA -0.013 4.092 4.120 -0.025 0.000 0.260 125 V C 0.942 177.022 176.094 -0.023 0.000 1.043 125 V CA 1.103 63.376 62.300 -0.046 0.000 1.047 125 V CB 0.280 32.040 31.823 -0.104 0.000 1.066 125 V HN 0.364 nan 8.190 nan 0.000 0.481 126 T N -0.700 113.855 114.554 0.003 0.000 3.091 126 T HA 0.341 4.676 4.350 -0.025 0.000 0.277 126 T C -0.063 174.648 174.700 0.017 0.000 0.996 126 T CA 0.027 62.130 62.100 0.006 0.000 0.897 126 T CB 0.063 68.934 68.868 0.005 0.000 1.109 126 T HN 0.727 nan 8.240 nan 0.000 0.534 127 D N -0.445 119.974 120.400 0.033 0.000 2.713 127 D HA 0.222 4.847 4.640 -0.025 0.000 0.306 127 D C 0.150 176.495 176.300 0.075 0.000 1.299 127 D CA -0.938 53.088 54.000 0.043 0.000 0.823 127 D CB 0.014 40.839 40.800 0.041 0.000 1.353 127 D HN -0.081 nan 8.370 nan 0.000 0.447 128 N N -0.736 118.013 118.700 0.081 0.000 2.244 128 N HA -0.041 4.684 4.740 -0.025 0.000 0.183 128 N C 1.651 177.273 175.510 0.187 0.000 1.016 128 N CA 0.963 54.091 53.050 0.130 0.000 0.866 128 N CB -0.036 38.509 38.487 0.097 0.000 0.980 128 N HN 0.483 nan 8.380 nan 0.000 0.430 129 A N 1.140 124.040 122.820 0.134 0.000 1.902 129 A HA -0.159 4.146 4.320 -0.025 0.000 0.217 129 A C 2.325 179.991 177.584 0.137 0.000 1.181 129 A CA 1.871 53.984 52.037 0.127 0.000 0.623 129 A CB -0.646 18.405 19.000 0.085 0.000 0.818 129 A HN 0.407 nan 8.150 nan 0.000 0.443 130 S N -0.448 115.326 115.700 0.123 0.000 2.428 130 S HA 0.040 4.495 4.470 -0.025 0.000 0.230 130 S C 1.875 176.586 174.600 0.184 0.000 1.014 130 S CA 0.908 59.182 58.200 0.123 0.000 0.957 130 S CB -0.484 62.763 63.200 0.077 0.000 0.784 130 S HN 0.423 nan 8.310 nan 0.000 0.499 131 L N 0.398 121.761 121.223 0.232 0.000 2.017 131 L HA -0.019 4.306 4.340 -0.025 0.000 0.208 131 L C 2.500 179.690 176.870 0.532 0.000 1.073 131 L CA 1.490 56.549 54.840 0.365 0.000 0.745 131 L CB -0.482 41.806 42.059 0.381 0.000 0.894 131 L HN 0.392 nan 8.230 nan 0.000 0.432 132 L N 0.161 121.660 121.223 0.461 0.000 2.046 132 L HA -0.222 4.103 4.340 -0.025 0.000 0.208 132 L C 2.625 179.574 176.870 0.132 0.000 1.077 132 L CA 1.686 56.665 54.840 0.232 0.000 0.747 132 L CB -0.632 41.489 42.059 0.105 0.000 0.896 132 L HN 0.095 nan 8.230 nan 0.000 0.432 133 R N -1.429 119.164 120.500 0.154 0.000 2.091 133 R HA -0.239 4.086 4.340 -0.025 0.000 0.238 133 R C 2.201 178.604 176.300 0.172 0.000 1.136 133 R CA 2.111 58.288 56.100 0.128 0.000 0.959 133 R CB -0.693 29.680 30.300 0.122 0.000 0.856 133 R HN 0.505 nan 8.270 nan 0.000 0.437 134 F N -0.395 119.586 119.950 0.051 0.000 2.075 134 F HA -0.215 4.296 4.527 -0.027 0.000 0.297 134 F C 1.437 177.272 175.800 0.059 0.000 1.113 134 F CA 1.472 59.464 58.000 -0.012 0.000 1.218 134 F CB -0.614 38.289 39.000 -0.161 0.000 0.984 134 F HN 0.014 nan 8.300 nan 0.000 0.472 135 Y N 0.593 120.831 120.300 -0.102 0.000 2.293 135 Y HA -0.144 4.392 4.550 -0.025 0.000 0.291 135 Y C 2.599 178.652 175.900 0.255 0.000 1.137 135 Y CA 1.407 59.486 58.100 -0.035 0.000 1.202 135 Y CB -0.822 37.666 38.460 0.046 0.000 0.990 135 Y HN 0.165 nan 8.280 nan 0.000 0.537 136 Q N -0.119 119.813 119.800 0.220 0.000 2.123 136 Q HA -0.175 4.150 4.340 -0.025 0.000 0.199 136 Q C 1.935 178.040 176.000 0.174 0.000 0.966 136 Q CA 1.087 57.004 55.803 0.189 0.000 0.845 136 Q CB -0.452 28.313 28.738 0.044 0.000 0.907 136 Q HN 0.588 nan 8.270 nan 0.000 0.439 137 N N -0.422 118.352 118.700 0.124 0.000 2.376 137 N HA -0.109 4.616 4.740 -0.025 0.000 0.177 137 N C 0.074 175.624 175.510 0.067 0.000 1.024 137 N CA -0.111 52.987 53.050 0.080 0.000 0.893 137 N CB 0.110 38.649 38.487 0.086 0.000 0.980 137 N HN 0.112 nan 8.380 nan 0.000 0.439 138 W N 3.271 124.497 121.300 -0.122 0.000 2.347 138 W HA 0.039 4.685 4.660 -0.023 0.000 0.333 138 W C -0.572 175.852 176.519 -0.158 0.000 1.383 138 W CA 0.145 57.385 57.345 -0.176 0.000 1.283 138 W CB 0.381 29.672 29.460 -0.281 0.000 1.253 138 W HN 0.005 nan 8.180 nan 0.000 0.563 139 Q N 7.834 127.134 119.800 -0.833 0.000 2.348 139 Q HA 0.309 4.634 4.340 -0.025 0.000 0.265 139 Q C -2.096 173.130 176.000 -1.290 0.000 0.998 139 Q CA -2.123 53.126 55.803 -0.923 0.000 0.831 139 Q CB 1.226 29.684 28.738 -0.466 0.000 1.251 139 Q HN 0.325 nan 8.270 nan 0.000 0.456 140 P HA 0.016 nan 4.420 nan 0.000 0.265 140 P C 0.241 177.215 177.300 -0.544 0.000 1.193 140 P CA 0.221 62.708 63.100 -1.022 0.000 0.765 140 P CB 0.738 31.955 31.700 -0.806 0.000 0.823 141 Q N 1.995 121.537 119.800 -0.430 0.000 2.376 141 Q HA 0.042 4.367 4.340 -0.025 0.000 0.206 141 Q C -0.362 175.173 176.000 -0.775 0.000 0.921 141 Q CA 0.656 56.028 55.803 -0.719 0.000 0.911 141 Q CB 0.346 28.401 28.738 -1.138 0.000 1.032 141 Q HN 0.492 nan 8.270 nan 0.000 0.510 142 W N 0.843 122.107 121.300 -0.060 0.000 2.975 142 W HA 0.426 5.071 4.660 -0.026 0.000 0.342 142 W C -0.541 175.947 176.519 -0.051 0.000 1.168 142 W CA -0.964 56.355 57.345 -0.044 0.000 1.141 142 W CB 0.938 30.386 29.460 -0.019 0.000 1.445 142 W HN -0.210 nan 8.180 nan 0.000 0.560 143 K N 2.297 122.818 120.400 0.203 0.000 2.295 143 K HA 0.140 4.445 4.320 -0.025 0.000 0.270 143 K C -1.971 174.701 176.600 0.120 0.000 1.011 143 K CA -1.104 55.247 56.287 0.107 0.000 0.953 143 K CB -0.031 32.520 32.500 0.085 0.000 0.956 143 K HN -0.068 nan 8.250 nan 0.000 0.477 144 P HA -0.055 nan 4.420 nan 0.000 0.269 144 P C 0.312 177.670 177.300 0.098 0.000 1.209 144 P CA 0.352 63.519 63.100 0.112 0.000 0.776 144 P CB 0.553 32.332 31.700 0.132 0.000 0.876 145 G N 1.937 110.759 108.800 0.036 0.000 2.176 145 G HA2 -0.256 3.689 3.960 -0.025 0.000 0.252 145 G HA3 -0.256 3.689 3.960 -0.025 0.000 0.252 145 G C 0.553 175.380 174.900 -0.121 0.000 1.024 145 G CA 0.714 45.813 45.100 -0.002 0.000 0.755 145 G HN 0.786 nan 8.290 nan 0.000 0.507 146 T N -4.996 109.454 114.554 -0.174 0.000 2.980 146 T HA 0.444 4.779 4.350 -0.025 0.000 0.252 146 T C 0.615 175.150 174.700 -0.275 0.000 0.962 146 T CA 1.214 63.226 62.100 -0.146 0.000 0.932 146 T CB 1.117 69.965 68.868 -0.032 0.000 1.188 146 T HN 0.589 nan 8.240 nan 0.000 0.500 147 T N 2.022 116.364 114.554 -0.353 0.000 2.881 147 T HA 0.557 4.892 4.350 -0.025 0.000 0.290 147 T C -1.193 173.265 174.700 -0.403 0.000 1.000 147 T CA -0.696 61.109 62.100 -0.491 0.000 0.978 147 T CB 2.650 70.968 68.868 -0.917 0.000 0.997 147 T HN 0.250 nan 8.240 nan 0.000 0.443 148 R N 2.954 123.245 120.500 -0.347 0.000 2.229 148 R HA 0.605 4.930 4.340 -0.025 0.000 0.328 148 R C -1.431 174.788 176.300 -0.134 0.000 1.009 148 R CA -0.740 55.243 56.100 -0.195 0.000 0.864 148 R CB 0.358 30.583 30.300 -0.124 0.000 1.085 148 R HN 0.424 nan 8.270 nan 0.000 0.453 149 L N 6.466 127.667 121.223 -0.037 0.000 2.427 149 L HA 0.231 4.556 4.340 -0.025 0.000 0.264 149 L C -1.306 175.537 176.870 -0.044 0.000 0.989 149 L CA -0.816 54.012 54.840 -0.019 0.000 0.865 149 L CB 0.845 42.932 42.059 0.047 0.000 1.209 149 L HN 0.566 nan 8.230 nan 0.000 0.430 150 Y N 5.022 125.166 120.300 -0.261 0.000 2.881 150 Y HA 0.366 4.900 4.550 -0.026 0.000 0.335 150 Y C -0.296 175.393 175.900 -0.353 0.000 1.263 150 Y CA 0.385 58.092 58.100 -0.654 0.000 1.572 150 Y CB 0.124 38.274 38.460 -0.517 0.000 1.237 150 Y HN 0.794 nan 8.280 nan 0.000 0.568 151 A N 5.917 128.195 122.820 -0.903 0.000 2.540 151 A HA 0.351 4.656 4.320 -0.025 0.000 0.297 151 A C -0.067 177.414 177.584 -0.171 0.000 1.056 151 A CA -0.835 50.879 52.037 -0.539 0.000 0.700 151 A CB 0.870 19.782 19.000 -0.147 0.000 1.280 151 A HN 0.767 nan 8.150 nan 0.000 0.398 152 N N 1.239 119.852 118.700 -0.146 0.000 2.354 152 N HA -0.082 4.643 4.740 -0.025 0.000 0.179 152 N C 1.804 177.371 175.510 0.095 0.000 1.021 152 N CA 1.379 54.467 53.050 0.063 0.000 0.887 152 N CB -0.037 38.519 38.487 0.115 0.000 0.974 152 N HN 0.808 nan 8.380 nan 0.000 0.437 153 A N 0.091 122.970 122.820 0.099 0.000 2.067 153 A HA -0.059 4.246 4.320 -0.025 0.000 0.219 153 A C 2.464 180.218 177.584 0.282 0.000 1.158 153 A CA 1.424 53.596 52.037 0.224 0.000 0.661 153 A CB -0.352 18.794 19.000 0.243 0.000 0.801 153 A HN 0.266 nan 8.150 nan 0.000 0.452 154 S N -0.738 115.082 115.700 0.200 0.000 2.315 154 S HA 0.025 4.480 4.470 -0.025 0.000 0.211 154 S C 1.891 176.600 174.600 0.182 0.000 1.029 154 S CA 0.860 59.177 58.200 0.194 0.000 0.956 154 S CB -0.392 62.949 63.200 0.235 0.000 0.918 154 S HN 0.506 nan 8.310 nan 0.000 0.470 155 I N 1.244 121.942 120.570 0.212 0.000 2.454 155 I HA -0.045 4.110 4.170 -0.025 0.000 0.254 155 I C 2.109 178.321 176.117 0.159 0.000 1.156 155 I CA 1.295 62.699 61.300 0.174 0.000 1.433 155 I CB -0.598 37.519 38.000 0.195 0.000 1.082 155 I HN 0.481 nan 8.210 nan 0.000 0.432 156 G N 0.871 109.729 108.800 0.096 0.000 2.418 156 G HA2 -0.290 3.655 3.960 -0.025 0.000 0.217 156 G HA3 -0.290 3.655 3.960 -0.025 0.000 0.217 156 G C 1.535 176.405 174.900 -0.051 0.000 1.158 156 G CA 0.880 45.964 45.100 -0.025 0.000 0.771 156 G HN 0.389 nan 8.290 nan 0.000 0.545 157 L N -0.231 121.008 121.223 0.026 0.000 2.056 157 L HA 0.153 4.478 4.340 -0.025 0.000 0.207 157 L C 2.432 179.258 176.870 -0.074 0.000 1.078 157 L CA 1.477 56.275 54.840 -0.070 0.000 0.749 157 L CB -0.749 41.233 42.059 -0.129 0.000 0.901 157 L HN 0.230 nan 8.230 nan 0.000 0.433 158 F N 0.501 120.393 119.950 -0.098 0.000 2.091 158 F HA -0.137 4.382 4.527 -0.014 0.000 0.299 158 F C 2.166 177.901 175.800 -0.107 0.000 1.103 158 F CA 1.923 59.866 58.000 -0.095 0.000 1.228 158 F CB -1.054 37.904 39.000 -0.070 0.000 0.984 158 F HN 0.119 nan 8.300 nan 0.000 0.477 159 G N -0.485 108.188 108.800 -0.210 0.000 2.422 159 G HA2 -0.188 3.757 3.960 -0.025 0.000 0.218 159 G HA3 -0.188 3.757 3.960 -0.025 0.000 0.218 159 G C 1.787 176.526 174.900 -0.269 0.000 1.146 159 G CA 0.829 45.769 45.100 -0.268 0.000 0.769 159 G HN 0.667 nan 8.290 nan 0.000 0.547 160 A N 0.391 123.028 122.820 -0.304 0.000 1.930 160 A HA 0.198 4.503 4.320 -0.025 0.000 0.217 160 A C 2.388 179.800 177.584 -0.286 0.000 1.175 160 A CA 1.033 52.905 52.037 -0.275 0.000 0.627 160 A CB -0.279 18.537 19.000 -0.306 0.000 0.815 160 A HN 0.347 nan 8.150 nan 0.000 0.443 161 L N -1.037 119.983 121.223 -0.339 0.000 2.179 161 L HA -0.049 4.276 4.340 -0.025 0.000 0.208 161 L C 2.971 179.583 176.870 -0.431 0.000 1.096 161 L CA 0.771 55.412 54.840 -0.332 0.000 0.779 161 L CB -0.521 41.384 42.059 -0.257 0.000 0.922 161 L HN 0.409 nan 8.230 nan 0.000 0.443 162 A N 0.368 122.850 122.820 -0.563 0.000 2.019 162 A HA -0.133 4.172 4.320 -0.025 0.000 0.219 162 A C 2.131 179.504 177.584 -0.352 0.000 1.164 162 A CA 1.773 53.449 52.037 -0.601 0.000 0.644 162 A CB -0.641 17.841 19.000 -0.863 0.000 0.805 162 A HN 0.341 nan 8.150 nan 0.000 0.449 163 V N -3.464 116.306 119.914 -0.240 0.000 3.649 163 V HA 0.112 4.217 4.120 -0.025 0.000 0.275 163 V C 1.662 177.688 176.094 -0.114 0.000 1.281 163 V CA 1.177 63.391 62.300 -0.144 0.000 1.143 163 V CB -0.476 31.300 31.823 -0.078 0.000 0.892 163 V HN 0.403 nan 8.190 nan 0.000 0.441 164 K N 1.219 121.542 120.400 -0.128 0.000 2.032 164 K HA -0.066 4.239 4.320 -0.025 0.000 0.209 164 K C 0.001 176.586 176.600 -0.026 0.000 1.048 164 K CA 2.213 58.457 56.287 -0.071 0.000 0.927 164 K CB -1.301 31.169 32.500 -0.050 0.000 0.712 164 K HN 0.470 nan 8.250 nan 0.000 0.441 165 P HA -0.166 nan 4.420 nan 0.000 0.218 165 P C 1.291 178.588 177.300 -0.005 0.000 1.148 165 P CA 1.483 64.598 63.100 0.025 0.000 0.822 165 P CB 0.025 31.756 31.700 0.052 0.000 0.784 166 S N -1.581 114.101 115.700 -0.031 0.000 2.428 166 S HA 0.056 4.511 4.470 -0.025 0.000 0.230 166 S C 1.870 176.452 174.600 -0.031 0.000 1.014 166 S CA 1.061 59.241 58.200 -0.034 0.000 0.957 166 S CB -1.407 61.761 63.200 -0.053 0.000 0.784 166 S HN 0.289 nan 8.310 nan 0.000 0.499 167 G N 0.703 109.484 108.800 -0.032 0.000 2.176 167 G HA2 -0.244 3.701 3.960 -0.025 0.000 0.253 167 G HA3 -0.244 3.701 3.960 -0.025 0.000 0.253 167 G C -0.013 174.866 174.900 -0.034 0.000 0.979 167 G CA 0.475 45.558 45.100 -0.028 0.000 0.641 167 G HN 0.545 nan 8.290 nan 0.000 0.530 168 M N 0.626 120.199 119.600 -0.044 0.000 2.423 168 M HA 0.454 4.919 4.480 -0.025 0.000 0.335 168 M C -2.336 173.936 176.300 -0.047 0.000 1.177 168 M CA -1.979 53.292 55.300 -0.048 0.000 1.038 168 M CB 1.472 34.036 32.600 -0.061 0.000 1.641 168 M HN -0.123 nan 8.290 nan 0.000 0.455 169 P HA 0.017 nan 4.420 nan 0.000 0.272 169 P C -0.064 177.232 177.300 -0.006 0.000 1.230 169 P CA -0.163 62.927 63.100 -0.016 0.000 0.788 169 P CB 0.424 32.117 31.700 -0.013 0.000 0.949 170 Y N 1.669 121.908 120.300 -0.100 0.000 2.102 170 Y HA -0.307 4.226 4.550 -0.028 0.000 0.280 170 Y C 2.320 178.164 175.900 -0.093 0.000 1.178 170 Y CA 2.281 60.317 58.100 -0.107 0.000 1.146 170 Y CB -0.261 38.129 38.460 -0.117 0.000 0.968 170 Y HN 0.484 nan 8.280 nan 0.000 0.504 171 E N -0.430 119.760 120.200 -0.016 0.000 2.077 171 E HA -0.327 4.008 4.350 -0.025 0.000 0.193 171 E C 2.331 178.841 176.600 -0.149 0.000 0.989 171 E CA 1.486 57.831 56.400 -0.092 0.000 0.800 171 E CB -0.268 29.427 29.700 -0.008 0.000 0.746 171 E HN 0.689 nan 8.360 nan 0.000 0.452 172 Q N -0.338 119.397 119.800 -0.108 0.000 2.119 172 Q HA -0.141 4.184 4.340 -0.025 0.000 0.201 172 Q C 2.001 177.922 176.000 -0.133 0.000 0.972 172 Q CA 1.315 57.059 55.803 -0.099 0.000 0.847 172 Q CB -0.112 28.587 28.738 -0.066 0.000 0.903 172 Q HN 0.349 nan 8.270 nan 0.000 0.433 173 A N 0.369 123.084 122.820 -0.174 0.000 1.898 173 A HA -0.191 4.114 4.320 -0.025 0.000 0.216 173 A C 1.966 179.413 177.584 -0.228 0.000 1.181 173 A CA 1.492 53.416 52.037 -0.187 0.000 0.620 173 A CB -0.522 18.357 19.000 -0.202 0.000 0.819 173 A HN 0.506 nan 8.150 nan 0.000 0.442 174 M N 0.017 119.409 119.600 -0.347 0.000 2.117 174 M HA -0.093 4.372 4.480 -0.025 0.000 0.262 174 M C 1.994 178.169 176.300 -0.209 0.000 1.065 174 M CA 2.500 57.601 55.300 -0.331 0.000 1.114 174 M CB -0.949 31.363 32.600 -0.481 0.000 1.361 174 M HN 0.346 nan 8.290 nan 0.000 0.408 175 T N -0.247 114.191 114.554 -0.194 0.000 2.708 175 T HA -0.111 4.224 4.350 -0.025 0.000 0.266 175 T C 1.692 176.323 174.700 -0.115 0.000 1.037 175 T CA 2.101 64.108 62.100 -0.155 0.000 1.146 175 T CB -0.617 68.173 68.868 -0.130 0.000 0.865 175 T HN 0.461 nan 8.240 nan 0.000 0.435 176 T N 1.579 116.072 114.554 -0.102 0.000 2.857 176 T HA 0.017 4.352 4.350 -0.025 0.000 0.266 176 T C 2.063 176.727 174.700 -0.061 0.000 1.048 176 T CA 0.878 62.934 62.100 -0.075 0.000 1.139 176 T CB -0.048 68.779 68.868 -0.068 0.000 0.874 176 T HN 0.325 nan 8.240 nan 0.000 0.455 177 R N -0.288 120.171 120.500 -0.067 0.000 2.237 177 R HA 0.260 4.585 4.340 -0.025 0.000 0.195 177 R C 1.649 177.943 176.300 -0.009 0.000 0.956 177 R CA 0.287 56.363 56.100 -0.040 0.000 1.029 177 R CB 0.372 30.643 30.300 -0.048 0.000 0.972 177 R HN 0.221 nan 8.270 nan 0.000 0.493 178 V N -0.107 119.799 119.914 -0.013 0.000 3.054 178 V HA 0.011 4.116 4.120 -0.025 0.000 0.227 178 V C 1.867 177.989 176.094 0.046 0.000 1.252 178 V CA 0.300 62.633 62.300 0.054 0.000 1.279 178 V CB -0.128 31.749 31.823 0.090 0.000 1.118 178 V HN 0.067 nan 8.190 nan 0.000 0.504 179 L N -0.067 121.137 121.223 -0.032 0.000 1.976 179 L HA -0.126 4.200 4.340 -0.025 0.000 0.209 179 L C 2.666 179.494 176.870 -0.070 0.000 1.071 179 L CA 1.609 56.404 54.840 -0.076 0.000 0.746 179 L CB -0.793 41.152 42.059 -0.190 0.000 0.890 179 L HN 0.237 nan 8.230 nan 0.000 0.432 180 K N 0.115 120.467 120.400 -0.081 0.000 2.009 180 K HA -0.154 4.151 4.320 -0.025 0.000 0.210 180 K C 0.234 176.811 176.600 -0.037 0.000 1.049 180 K CA 1.738 57.983 56.287 -0.070 0.000 0.929 180 K CB -1.423 31.036 32.500 -0.067 0.000 0.714 180 K HN 0.235 nan 8.250 nan 0.000 0.440 181 P HA -0.093 nan 4.420 nan 0.000 0.218 181 P C 1.057 178.362 177.300 0.008 0.000 1.148 181 P CA 1.051 64.149 63.100 -0.003 0.000 0.822 181 P CB 0.079 31.783 31.700 0.007 0.000 0.784 182 L N -1.427 119.813 121.223 0.028 0.000 2.592 182 L HA 0.140 4.465 4.340 -0.025 0.000 0.227 182 L C 0.459 177.345 176.870 0.027 0.000 1.127 182 L CA 0.180 55.050 54.840 0.050 0.000 0.884 182 L CB -0.598 41.537 42.059 0.128 0.000 1.065 182 L HN -0.031 nan 8.230 nan 0.000 0.457 183 K N 0.513 120.908 120.400 -0.008 0.000 3.129 183 K HA -0.174 4.131 4.320 -0.025 0.000 0.273 183 K C -0.134 176.440 176.600 -0.043 0.000 1.123 183 K CA 0.422 56.692 56.287 -0.029 0.000 0.800 183 K CB -1.732 30.761 32.500 -0.011 0.000 1.238 183 K HN 0.322 nan 8.250 nan 0.000 0.492 184 L N 1.459 122.645 121.223 -0.063 0.000 2.422 184 L HA 0.096 4.421 4.340 -0.025 0.000 0.256 184 L C 0.715 177.421 176.870 -0.274 0.000 1.202 184 L CA -0.327 54.451 54.840 -0.104 0.000 1.119 184 L CB 0.245 42.270 42.059 -0.057 0.000 1.383 184 L HN 0.096 nan 8.230 nan 0.000 0.411 185 D N -0.432 119.790 120.400 -0.297 0.000 2.349 185 D HA -0.008 4.617 4.640 -0.025 0.000 0.224 185 D C 0.806 176.500 176.300 -1.010 0.000 1.029 185 D CA 0.703 54.378 54.000 -0.542 0.000 0.879 185 D CB 0.339 40.901 40.800 -0.397 0.000 0.906 185 D HN 0.470 nan 8.370 nan 0.000 0.528 186 H N -0.168 118.563 119.070 -0.565 0.000 2.676 186 H HA 0.234 4.777 4.556 -0.022 0.000 0.238 186 H C -0.343 174.487 175.328 -0.830 0.000 1.276 186 H CA -0.046 55.632 56.048 -0.617 0.000 0.983 186 H CB 0.477 30.132 29.762 -0.179 0.000 2.000 186 H HN -0.168 nan 8.280 nan 0.000 0.584 187 T N 1.280 115.147 114.554 -1.145 0.000 2.847 187 T HA 0.299 4.634 4.350 -0.025 0.000 0.291 187 T C -0.710 173.422 174.700 -0.947 0.000 0.998 187 T CA -0.577 61.034 62.100 -0.814 0.000 0.967 187 T CB 0.935 69.473 68.868 -0.550 0.000 0.954 187 T HN 0.238 nan 8.240 nan 0.000 0.441 188 W N 2.064 123.211 121.300 -0.255 0.000 2.882 188 W HA 0.659 5.300 4.660 -0.031 0.000 0.345 188 W C 0.570 176.945 176.519 -0.239 0.000 1.125 188 W CA -0.957 56.249 57.345 -0.232 0.000 1.167 188 W CB 0.843 30.186 29.460 -0.196 0.000 1.431 188 W HN 0.427 nan 8.180 nan 0.000 0.543 189 I N 1.048 121.658 120.570 0.067 0.000 3.039 189 I HA 0.041 4.196 4.170 -0.025 0.000 0.270 189 I C 0.155 176.288 176.117 0.026 0.000 1.150 189 I CA 0.479 61.779 61.300 -0.001 0.000 1.448 189 I CB 0.025 38.021 38.000 -0.007 0.000 1.197 189 I HN 0.315 nan 8.210 nan 0.000 0.450 190 N N 1.605 120.337 118.700 0.054 0.000 2.518 190 N HA 0.254 4.979 4.740 -0.025 0.000 0.254 190 N C -0.846 174.614 175.510 -0.084 0.000 0.979 190 N CA -0.148 52.900 53.050 -0.005 0.000 0.930 190 N CB 2.480 40.961 38.487 -0.010 0.000 1.152 190 N HN -0.198 nan 8.380 nan 0.000 0.505 191 V N 4.780 124.577 119.914 -0.195 0.000 2.446 191 V HA 0.142 4.247 4.120 -0.025 0.000 0.276 191 V C -1.456 174.357 176.094 -0.469 0.000 1.030 191 V CA -0.960 61.026 62.300 -0.523 0.000 1.033 191 V CB 0.256 31.818 31.823 -0.434 0.000 0.993 191 V HN 0.477 nan 8.190 nan 0.000 0.477 192 P HA 0.188 nan 4.420 nan 0.000 0.272 192 P C 0.561 177.675 177.300 -0.310 0.000 1.223 192 P CA -0.519 62.323 63.100 -0.429 0.000 0.784 192 P CB 0.967 32.368 31.700 -0.498 0.000 0.923 193 K N 1.713 122.001 120.400 -0.187 0.000 2.113 193 K HA -0.157 4.148 4.320 -0.025 0.000 0.208 193 K C 1.902 178.434 176.600 -0.113 0.000 1.047 193 K CA 1.880 58.092 56.287 -0.125 0.000 0.928 193 K CB -1.209 31.239 32.500 -0.085 0.000 0.716 193 K HN 0.581 nan 8.250 nan 0.000 0.446 194 A N 1.478 124.226 122.820 -0.120 0.000 2.067 194 A HA -0.128 4.177 4.320 -0.025 0.000 0.219 194 A C 1.629 179.184 177.584 -0.049 0.000 1.158 194 A CA 1.236 53.230 52.037 -0.071 0.000 0.661 194 A CB -0.045 18.927 19.000 -0.047 0.000 0.801 194 A HN 0.208 nan 8.150 nan 0.000 0.452 195 E N -0.023 120.104 120.200 -0.121 0.000 2.476 195 E HA -0.058 4.277 4.350 -0.025 0.000 0.199 195 E C 1.610 178.202 176.600 -0.014 0.000 1.021 195 E CA 0.691 57.077 56.400 -0.023 0.000 0.907 195 E CB -0.291 29.259 29.700 -0.249 0.000 0.974 195 E HN 0.974 nan 8.360 nan 0.000 0.489 196 E N 1.272 121.429 120.200 -0.072 0.000 2.273 196 E HA -0.160 4.175 4.350 -0.025 0.000 0.198 196 E C 1.766 178.354 176.600 -0.021 0.000 1.002 196 E CA 1.207 57.595 56.400 -0.020 0.000 0.828 196 E CB -0.229 29.442 29.700 -0.048 0.000 0.747 196 E HN 0.100 nan 8.360 nan 0.000 0.491 197 A N 0.994 123.758 122.820 -0.095 0.000 2.121 197 A HA -0.121 4.184 4.320 -0.025 0.000 0.218 197 A C 1.359 178.831 177.584 -0.186 0.000 1.154 197 A CA 1.335 53.276 52.037 -0.160 0.000 0.679 197 A CB -0.665 18.188 19.000 -0.246 0.000 0.795 197 A HN 0.400 nan 8.150 nan 0.000 0.458 198 H N -3.661 115.419 119.070 0.016 0.000 2.562 198 H HA 0.127 4.667 4.556 -0.025 0.000 0.267 198 H C 0.013 175.356 175.328 0.025 0.000 0.959 198 H CA 0.105 56.162 56.048 0.014 0.000 1.204 198 H CB 0.071 29.838 29.762 0.008 0.000 1.430 198 H HN 0.438 nan 8.280 nan 0.000 0.545 199 Y N 2.702 122.982 120.300 -0.032 0.000 2.677 199 Y HA 0.202 4.737 4.550 -0.025 0.000 0.335 199 Y C 0.522 176.310 175.900 -0.187 0.000 1.162 199 Y CA -1.309 56.707 58.100 -0.140 0.000 1.483 199 Y CB -0.750 37.575 38.460 -0.224 0.000 1.209 199 Y HN 0.171 nan 8.280 nan 0.000 0.528 200 A N 5.813 128.753 122.820 0.200 0.000 2.346 200 A HA 0.249 4.554 4.320 -0.025 0.000 0.252 200 A C -0.870 176.740 177.584 0.043 0.000 1.089 200 A CA -0.403 51.682 52.037 0.081 0.000 0.797 200 A CB 0.279 19.219 19.000 -0.101 0.000 1.047 200 A HN 0.884 nan 8.150 nan 0.000 0.494 201 W N -0.346 120.963 121.300 0.015 0.000 2.469 201 W HA 0.519 5.165 4.660 -0.022 0.000 0.320 201 W C 0.684 176.915 176.519 -0.481 0.000 1.086 201 W CA 0.124 57.344 57.345 -0.209 0.000 1.211 201 W CB 1.725 30.998 29.460 -0.312 0.000 1.298 201 W HN 0.943 nan 8.180 nan 0.000 0.525 202 G N 1.847 110.473 108.800 -0.290 0.000 2.451 202 G HA2 0.519 4.464 3.960 -0.025 0.000 0.303 202 G HA3 0.519 4.464 3.960 -0.025 0.000 0.303 202 G C -2.104 172.421 174.900 -0.626 0.000 1.166 202 G CA -0.341 44.331 45.100 -0.713 0.000 0.884 202 G HN 0.423 nan 8.290 nan 0.000 0.514 203 Y N -0.196 120.042 120.300 -0.104 0.000 2.406 203 Y HA 0.591 5.127 4.550 -0.024 0.000 0.340 203 Y C 0.390 176.291 175.900 0.001 0.000 0.975 203 Y CA -0.876 57.213 58.100 -0.019 0.000 1.056 203 Y CB 2.445 40.893 38.460 -0.021 0.000 1.210 203 Y HN 0.408 nan 8.280 nan 0.000 0.448 204 R N 2.323 122.905 120.500 0.136 0.000 2.502 204 R HA 0.231 4.556 4.340 -0.025 0.000 0.298 204 R C -1.155 175.197 176.300 0.087 0.000 1.018 204 R CA -0.480 55.680 56.100 0.099 0.000 0.899 204 R CB 1.043 31.385 30.300 0.070 0.000 1.181 204 R HN 0.852 nan 8.270 nan 0.000 0.444 205 D N 2.749 123.195 120.400 0.077 0.000 2.772 205 D HA -0.190 4.435 4.640 -0.025 0.000 0.233 205 D C 0.766 177.099 176.300 0.055 0.000 1.143 205 D CA 2.230 56.262 54.000 0.054 0.000 0.700 205 D CB -0.864 39.960 40.800 0.040 0.000 1.076 205 D HN 1.062 nan 8.370 nan 0.000 0.430 206 G N -0.732 108.117 108.800 0.082 0.000 2.205 206 G HA2 -0.373 3.572 3.960 -0.025 0.000 0.261 206 G HA3 -0.373 3.572 3.960 -0.025 0.000 0.261 206 G C 0.329 175.309 174.900 0.133 0.000 0.980 206 G CA 0.741 45.889 45.100 0.081 0.000 0.632 206 G HN 0.729 nan 8.290 nan 0.000 0.533 207 K N 1.405 121.875 120.400 0.116 0.000 2.234 207 K HA 0.736 5.041 4.320 -0.025 0.000 0.282 207 K C 0.491 177.110 176.600 0.031 0.000 1.039 207 K CA 0.268 56.593 56.287 0.062 0.000 0.928 207 K CB 0.981 33.496 32.500 0.024 0.000 1.039 207 K HN 0.833 nan 8.250 nan 0.000 0.470 208 A N 4.040 126.792 122.820 -0.113 0.000 2.404 208 A HA 0.488 4.793 4.320 -0.025 0.000 0.273 208 A C -0.419 177.086 177.584 -0.131 0.000 1.144 208 A CA -0.211 51.575 52.037 -0.419 0.000 0.806 208 A CB -0.293 18.262 19.000 -0.740 0.000 1.080 208 A HN 0.736 nan 8.150 nan 0.000 0.509 209 V N 0.567 120.510 119.914 0.047 0.000 3.130 209 V HA 0.962 5.067 4.120 -0.025 0.000 0.310 209 V C -0.539 175.699 176.094 0.240 0.000 1.158 209 V CA -1.130 61.294 62.300 0.206 0.000 1.029 209 V CB 1.939 33.819 31.823 0.095 0.000 1.057 209 V HN 0.969 nan 8.190 nan 0.000 0.436 210 R N 0.859 121.443 120.500 0.140 0.000 2.668 210 R HA 0.805 5.130 4.340 -0.025 0.000 0.272 210 R C -0.257 176.061 176.300 0.031 0.000 1.019 210 R CA 0.096 56.194 56.100 -0.004 0.000 0.894 210 R CB 2.150 32.177 30.300 -0.455 0.000 1.228 210 R HN 1.438 nan 8.270 nan 0.000 0.460 211 A N 1.692 124.548 122.820 0.060 0.000 2.507 211 A HA 0.317 4.622 4.320 -0.025 0.000 0.235 211 A C 0.094 177.699 177.584 0.036 0.000 1.070 211 A CA -0.158 51.915 52.037 0.059 0.000 0.768 211 A CB 0.044 19.087 19.000 0.072 0.000 1.011 211 A HN 0.517 nan 8.150 nan 0.000 0.502 212 V N -1.910 118.030 119.914 0.042 0.000 2.732 212 V HA 1.070 5.175 4.120 -0.025 0.000 0.310 212 V C 0.187 176.309 176.094 0.046 0.000 1.053 212 V CA -0.000 62.320 62.300 0.034 0.000 0.957 212 V CB 0.584 32.425 31.823 0.030 0.000 1.018 212 V HN 2.115 nan 8.190 nan 0.000 0.452 217 G N -1.512 107.301 108.800 0.022 0.000 2.693 217 G HA2 0.415 4.360 3.960 -0.025 0.000 0.119 217 G HA3 0.415 4.360 3.960 -0.025 0.000 0.119 217 G C -0.214 174.677 174.900 -0.015 0.000 1.063 217 G CA 1.168 46.277 45.100 0.015 0.000 1.405 217 G HN 0.551 nan 8.290 nan 0.000 0.626 218 M N -2.483 117.092 119.600 -0.041 0.000 1.441 218 M HA 0.425 4.890 4.480 -0.025 0.000 0.167 218 M C -0.717 175.521 176.300 -0.103 0.000 1.137 218 M CA 0.526 55.795 55.300 -0.053 0.000 0.671 218 M CB 0.042 32.624 32.600 -0.031 0.000 1.646 218 M HN 0.195 nan 8.290 nan 0.000 0.633 219 L N 1.636 122.781 121.223 -0.131 0.000 2.984 219 L HA 0.318 4.643 4.340 -0.025 0.000 0.246 219 L C 0.323 176.988 176.870 -0.340 0.000 1.268 219 L CA 0.474 55.184 54.840 -0.215 0.000 1.054 219 L CB -0.637 41.337 42.059 -0.141 0.000 1.393 219 L HN 0.254 nan 8.230 nan 0.000 0.532 220 D N 0.542 120.750 120.400 -0.320 0.000 2.144 220 D HA -0.077 4.548 4.640 -0.025 0.000 0.200 220 D C 2.200 178.236 176.300 -0.439 0.000 0.978 220 D CA 1.360 55.061 54.000 -0.497 0.000 0.833 220 D CB 0.329 41.047 40.800 -0.136 0.000 0.961 220 D HN 0.300 nan 8.370 nan 0.000 0.470 221 A N 0.493 123.149 122.820 -0.273 0.000 1.902 221 A HA -0.223 4.082 4.320 -0.025 0.000 0.217 221 A C 2.064 179.493 177.584 -0.259 0.000 1.181 221 A CA 1.470 53.400 52.037 -0.178 0.000 0.623 221 A CB -0.547 18.417 19.000 -0.060 0.000 0.818 221 A HN 0.119 nan 8.150 nan 0.000 0.443 222 Q N -0.704 118.766 119.800 -0.549 0.000 2.230 222 Q HA 0.177 4.502 4.340 -0.025 0.000 0.202 222 Q C 2.036 177.896 176.000 -0.234 0.000 0.963 222 Q CA 1.550 57.010 55.803 -0.571 0.000 0.866 222 Q CB -0.294 28.043 28.738 -0.667 0.000 0.931 222 Q HN 0.677 nan 8.270 nan 0.000 0.452 223 A N -0.572 122.052 122.820 -0.327 0.000 1.963 223 A HA 0.105 4.410 4.320 -0.025 0.000 0.207 223 A C 0.328 177.839 177.584 -0.121 0.000 1.243 223 A CA 0.608 52.498 52.037 -0.246 0.000 0.728 223 A CB 0.227 18.990 19.000 -0.394 0.000 0.895 223 A HN 0.448 nan 8.150 nan 0.000 0.467 224 Y N -3.353 116.964 120.300 0.030 0.000 3.141 224 Y HA 0.505 5.042 4.550 -0.021 0.000 0.226 224 Y C 0.589 176.488 175.900 -0.002 0.000 0.951 224 Y CA -0.927 57.191 58.100 0.030 0.000 1.156 224 Y CB -0.557 37.936 38.460 0.054 0.000 1.256 224 Y HN 0.023 nan 8.280 nan 0.000 0.679 225 G N 0.464 109.301 108.800 0.061 0.000 3.393 225 G HA2 0.404 4.349 3.960 -0.025 0.000 0.255 225 G HA3 0.404 4.349 3.960 -0.025 0.000 0.255 225 G C -0.381 174.501 174.900 -0.030 0.000 1.097 225 G CA -0.065 45.065 45.100 0.050 0.000 0.780 225 G HN 0.129 nan 8.290 nan 0.000 0.540 226 V N 0.516 120.378 119.914 -0.086 0.000 2.546 226 V HA 0.439 4.544 4.120 -0.025 0.000 0.284 226 V C -0.199 175.789 176.094 -0.177 0.000 1.050 226 V CA -0.367 61.807 62.300 -0.210 0.000 0.981 226 V CB 1.455 33.017 31.823 -0.436 0.000 0.990 226 V HN 0.084 nan 8.190 nan 0.000 0.474 227 K N 2.038 122.326 120.400 -0.188 0.000 2.345 227 K HA 0.771 5.076 4.320 -0.025 0.000 0.255 227 K C -0.435 176.085 176.600 -0.134 0.000 0.934 227 K CA -0.278 55.900 56.287 -0.182 0.000 0.801 227 K CB 2.082 34.421 32.500 -0.268 0.000 1.137 227 K HN 0.843 nan 8.250 nan 0.000 0.424 228 T N 0.820 115.332 114.554 -0.070 0.000 2.769 228 T HA 0.448 4.783 4.350 -0.025 0.000 0.306 228 T C -1.637 173.121 174.700 0.096 0.000 1.400 228 T CA -0.894 61.187 62.100 -0.032 0.000 1.007 228 T CB 0.712 69.533 68.868 -0.078 0.000 1.392 228 T HN 0.710 nan 8.240 nan 0.000 0.500 229 N N 0.681 119.432 118.700 0.085 0.000 2.478 229 N HA 0.397 5.122 4.740 -0.025 0.000 0.275 229 N C 1.056 176.644 175.510 0.129 0.000 1.221 229 N CA -0.551 52.581 53.050 0.137 0.000 0.979 229 N CB 0.370 38.871 38.487 0.024 0.000 1.202 229 N HN 0.263 nan 8.380 nan 0.000 0.564 230 V N -0.065 119.926 119.914 0.127 0.000 2.626 230 V HA -0.192 3.913 4.120 -0.025 0.000 0.252 230 V C 1.943 178.093 176.094 0.093 0.000 1.067 230 V CA 1.809 64.180 62.300 0.119 0.000 1.081 230 V CB -0.822 31.080 31.823 0.132 0.000 0.686 230 V HN 0.649 nan 8.190 nan 0.000 0.468 231 Q N -0.773 118.980 119.800 -0.078 0.000 2.049 231 Q HA -0.192 4.133 4.340 -0.025 0.000 0.198 231 Q C 1.994 178.054 176.000 0.100 0.000 0.971 231 Q CA 1.892 57.657 55.803 -0.064 0.000 0.833 231 Q CB -0.205 28.401 28.738 -0.219 0.000 0.896 231 Q HN 0.565 nan 8.270 nan 0.000 0.434 232 D N 0.079 120.521 120.400 0.070 0.000 2.117 232 D HA -0.128 4.497 4.640 -0.025 0.000 0.197 232 D C 1.772 178.188 176.300 0.193 0.000 0.987 232 D CA 1.006 55.067 54.000 0.101 0.000 0.829 232 D CB 0.004 40.823 40.800 0.031 0.000 0.961 232 D HN 0.105 nan 8.370 nan 0.000 0.460 233 M N 0.320 120.043 119.600 0.206 0.000 2.159 233 M HA -0.030 4.435 4.480 -0.025 0.000 0.263 233 M C 2.177 178.649 176.300 0.287 0.000 1.063 233 M CA 0.817 56.291 55.300 0.290 0.000 1.110 233 M CB -1.042 31.708 32.600 0.250 0.000 1.374 233 M HN 0.003 nan 8.290 nan 0.000 0.411 234 A N 0.449 123.416 122.820 0.245 0.000 1.902 234 A HA -0.165 4.140 4.320 -0.025 0.000 0.217 234 A C 2.037 179.690 177.584 0.114 0.000 1.181 234 A CA 1.653 53.803 52.037 0.188 0.000 0.623 234 A CB -0.753 18.407 19.000 0.267 0.000 0.818 234 A HN 0.544 nan 8.150 nan 0.000 0.443 235 N N -1.179 117.610 118.700 0.149 0.000 2.244 235 N HA -0.154 4.571 4.740 -0.025 0.000 0.183 235 N C 1.661 177.244 175.510 0.121 0.000 1.016 235 N CA 1.174 54.284 53.050 0.100 0.000 0.866 235 N CB -0.316 38.236 38.487 0.107 0.000 0.980 235 N HN 0.845 nan 8.380 nan 0.000 0.430 236 W N 2.098 123.396 121.300 -0.004 0.000 2.355 236 W HA -0.150 4.495 4.660 -0.024 0.000 0.309 236 W C 1.548 178.006 176.519 -0.102 0.000 1.206 236 W CA 0.840 58.164 57.345 -0.035 0.000 1.284 236 W CB -0.080 29.387 29.460 0.013 0.000 1.145 236 W HN -0.203 nan 8.180 nan 0.000 0.502 237 V N 1.926 121.762 119.914 -0.130 0.000 2.343 237 V HA -0.362 3.743 4.120 -0.025 0.000 0.247 237 V C 2.450 178.186 176.094 -0.597 0.000 1.051 237 V CA 2.251 64.281 62.300 -0.450 0.000 1.036 237 V CB -0.827 30.855 31.823 -0.234 0.000 0.654 237 V HN 0.205 nan 8.190 nan 0.000 0.451 238 M N -0.223 119.175 119.600 -0.337 0.000 2.159 238 M HA -0.157 4.308 4.480 -0.025 0.000 0.263 238 M C 2.355 178.450 176.300 -0.342 0.000 1.063 238 M CA 2.092 57.205 55.300 -0.311 0.000 1.110 238 M CB -0.561 31.936 32.600 -0.173 0.000 1.374 238 M HN 0.406 nan 8.290 nan 0.000 0.411 239 A N 0.472 123.104 122.820 -0.315 0.000 1.930 239 A HA -0.132 4.173 4.320 -0.025 0.000 0.217 239 A C 1.880 179.208 177.584 -0.426 0.000 1.175 239 A CA 1.529 53.389 52.037 -0.295 0.000 0.627 239 A CB -0.730 18.148 19.000 -0.203 0.000 0.815 239 A HN 0.521 nan 8.150 nan 0.000 0.443 240 N N -0.151 118.153 118.700 -0.660 0.000 2.300 240 N HA -0.076 4.649 4.740 -0.025 0.000 0.179 240 N C 1.823 176.918 175.510 -0.693 0.000 1.016 240 N CA 1.635 54.259 53.050 -0.710 0.000 0.876 240 N CB -0.218 37.729 38.487 -0.899 0.000 0.979 240 N HN 0.808 nan 8.380 nan 0.000 0.432 241 M N -1.425 117.672 119.600 -0.839 0.000 2.514 241 M HA 0.319 4.784 4.480 -0.025 0.000 0.258 241 M C 0.588 176.691 176.300 -0.329 0.000 1.119 241 M CA 0.714 55.645 55.300 -0.614 0.000 1.111 241 M CB 0.530 32.694 32.600 -0.725 0.000 1.390 241 M HN -0.140 nan 8.290 nan 0.000 0.475 242 A N 1.947 124.584 122.820 -0.305 0.000 3.355 242 A HA 0.467 4.772 4.320 -0.025 0.000 0.290 242 A C -2.127 175.352 177.584 -0.175 0.000 0.973 242 A CA -0.957 50.958 52.037 -0.203 0.000 0.933 242 A CB 0.097 18.989 19.000 -0.180 0.000 1.138 242 A HN 0.230 nan 8.150 nan 0.000 0.490 243 P HA -0.177 nan 4.420 nan 0.000 0.225 243 P C 1.023 178.267 177.300 -0.093 0.000 1.148 243 P CA 1.045 64.066 63.100 -0.131 0.000 0.779 243 P CB 0.235 31.863 31.700 -0.121 0.000 0.780 244 E N 0.271 120.417 120.200 -0.090 0.000 2.265 244 E HA -0.161 4.174 4.350 -0.025 0.000 0.196 244 E C 1.014 177.575 176.600 -0.065 0.000 0.996 244 E CA 0.906 57.264 56.400 -0.070 0.000 0.832 244 E CB -1.041 28.618 29.700 -0.068 0.000 0.756 244 E HN 0.269 nan 8.360 nan 0.000 0.491 245 N N 0.841 119.495 118.700 -0.076 0.000 2.412 245 N HA 0.048 4.773 4.740 -0.025 0.000 0.184 245 N C -0.088 175.388 175.510 -0.057 0.000 1.101 245 N CA 0.141 53.151 53.050 -0.067 0.000 0.881 245 N CB 0.745 39.186 38.487 -0.078 0.000 0.969 245 N HN -0.000 nan 8.380 nan 0.000 0.459 246 V N 1.280 121.160 119.914 -0.058 0.000 2.465 246 V HA 0.278 4.383 4.120 -0.025 0.000 0.279 246 V C 1.269 177.344 176.094 -0.031 0.000 1.045 246 V CA -0.382 61.893 62.300 -0.042 0.000 0.938 246 V CB 1.321 33.118 31.823 -0.043 0.000 0.986 246 V HN 0.124 nan 8.190 nan 0.000 0.467 247 A N 3.403 126.208 122.820 -0.024 0.000 1.929 247 A HA -0.049 4.256 4.320 -0.025 0.000 0.216 247 A C 1.282 178.858 177.584 -0.014 0.000 1.176 247 A CA 0.644 52.669 52.037 -0.019 0.000 0.628 247 A CB -0.240 18.750 19.000 -0.018 0.000 0.816 247 A HN 0.828 nan 8.150 nan 0.000 0.444 248 D N 0.594 120.988 120.400 -0.010 0.000 2.479 248 D HA 0.243 4.868 4.640 -0.025 0.000 0.257 248 D C 1.290 177.587 176.300 -0.004 0.000 1.230 248 D CA 0.625 54.622 54.000 -0.005 0.000 0.912 248 D CB 0.951 41.752 40.800 0.002 0.000 1.130 248 D HN 0.226 nan 8.370 nan 0.000 0.515 249 A N 3.585 126.402 122.820 -0.004 0.000 1.902 249 A HA -0.200 4.105 4.320 -0.025 0.000 0.217 249 A C 2.233 179.819 177.584 0.003 0.000 1.181 249 A CA 2.032 54.067 52.037 -0.004 0.000 0.623 249 A CB -0.512 18.486 19.000 -0.004 0.000 0.818 249 A HN 0.659 nan 8.150 nan 0.000 0.443 250 S N -0.682 115.022 115.700 0.007 0.000 2.406 250 S HA -0.054 4.401 4.470 -0.025 0.000 0.228 250 S C 1.806 176.419 174.600 0.022 0.000 1.020 250 S CA 1.186 59.394 58.200 0.014 0.000 0.965 250 S CB -0.494 62.714 63.200 0.013 0.000 0.798 250 S HN 0.371 nan 8.310 nan 0.000 0.488 251 L N 2.941 124.176 121.223 0.020 0.000 2.056 251 L HA 0.038 4.363 4.340 -0.025 0.000 0.207 251 L C 2.450 179.333 176.870 0.021 0.000 1.078 251 L CA 2.130 56.989 54.840 0.032 0.000 0.749 251 L CB -0.758 41.322 42.059 0.034 0.000 0.901 251 L HN 0.537 nan 8.230 nan 0.000 0.433 252 K N -1.370 119.032 120.400 0.002 0.000 2.148 252 K HA -0.186 4.119 4.320 -0.025 0.000 0.204 252 K C 1.903 178.499 176.600 -0.007 0.000 1.050 252 K CA 1.674 57.952 56.287 -0.016 0.000 0.942 252 K CB -0.467 32.017 32.500 -0.026 0.000 0.724 252 K HN 0.465 nan 8.250 nan 0.000 0.446 253 Q N 0.348 120.153 119.800 0.008 0.000 2.172 253 Q HA -0.017 4.308 4.340 -0.025 0.000 0.200 253 Q C 2.302 178.327 176.000 0.041 0.000 0.964 253 Q CA 1.232 57.046 55.803 0.018 0.000 0.855 253 Q CB -0.057 28.694 28.738 0.020 0.000 0.918 253 Q HN 0.641 nan 8.270 nan 0.000 0.444 254 G N 0.960 109.792 108.800 0.052 0.000 2.408 254 G HA2 -0.202 3.743 3.960 -0.025 0.000 0.217 254 G HA3 -0.202 3.743 3.960 -0.025 0.000 0.217 254 G C 1.400 176.359 174.900 0.099 0.000 1.150 254 G CA 0.370 45.522 45.100 0.086 0.000 0.776 254 G HN 0.202 nan 8.290 nan 0.000 0.542 255 I N 1.217 121.822 120.570 0.058 0.000 2.252 255 I HA -0.134 4.021 4.170 -0.025 0.000 0.245 255 I C 3.238 179.375 176.117 0.035 0.000 1.102 255 I CA 0.909 62.228 61.300 0.032 0.000 1.385 255 I CB -0.104 37.858 38.000 -0.064 0.000 1.064 255 I HN 0.240 nan 8.210 nan 0.000 0.414 256 A N 0.726 123.556 122.820 0.016 0.000 1.930 256 A HA -0.128 4.177 4.320 -0.025 0.000 0.217 256 A C 2.271 179.883 177.584 0.047 0.000 1.175 256 A CA 1.254 53.295 52.037 0.006 0.000 0.627 256 A CB -0.728 18.266 19.000 -0.011 0.000 0.815 256 A HN 0.375 nan 8.150 nan 0.000 0.443 257 L N -0.883 120.396 121.223 0.094 0.000 2.093 257 L HA -0.154 4.171 4.340 -0.025 0.000 0.208 257 L C 2.991 180.015 176.870 0.257 0.000 1.085 257 L CA 0.937 55.877 54.840 0.166 0.000 0.755 257 L CB -0.433 41.734 42.059 0.180 0.000 0.904 257 L HN 0.429 nan 8.230 nan 0.000 0.435 258 A N -0.905 122.060 122.820 0.243 0.000 2.067 258 A HA -0.179 4.126 4.320 -0.025 0.000 0.219 258 A C 2.070 179.874 177.584 0.367 0.000 1.158 258 A CA 1.168 53.403 52.037 0.330 0.000 0.661 258 A CB -0.228 19.000 19.000 0.380 0.000 0.801 258 A HN 0.480 nan 8.150 nan 0.000 0.452 259 Q N -0.112 119.815 119.800 0.212 0.000 2.282 259 Q HA 0.187 4.512 4.340 -0.025 0.000 0.206 259 Q C -0.164 175.848 176.000 0.020 0.000 0.878 259 Q CA -0.304 55.556 55.803 0.095 0.000 0.944 259 Q CB 0.431 29.142 28.738 -0.044 0.000 1.100 259 Q HN 0.515 nan 8.270 nan 0.000 0.509 260 S N 0.736 116.437 115.700 0.002 0.000 2.592 260 S HA 0.278 4.733 4.470 -0.025 0.000 0.271 260 S C -0.018 174.384 174.600 -0.330 0.000 1.326 260 S CA -0.289 57.775 58.200 -0.226 0.000 1.024 260 S CB 0.670 63.648 63.200 -0.370 0.000 0.921 260 S HN 0.202 nan 8.310 nan 0.000 0.527 261 R N 1.225 121.495 120.500 -0.385 0.000 2.198 261 R HA 0.274 4.599 4.340 -0.025 0.000 0.339 261 R C -0.411 175.657 176.300 -0.388 0.000 1.020 261 R CA -0.108 55.860 56.100 -0.220 0.000 0.864 261 R CB 0.334 30.552 30.300 -0.138 0.000 1.105 261 R HN 0.669 nan 8.270 nan 0.000 0.463 262 Y N 0.551 120.830 120.300 -0.036 0.000 2.503 262 Y HA 0.180 4.716 4.550 -0.024 0.000 0.277 262 Y C 0.027 175.582 175.900 -0.575 0.000 1.102 262 Y CA 0.144 58.044 58.100 -0.332 0.000 1.261 262 Y CB 0.524 38.771 38.460 -0.355 0.000 1.096 262 Y HN 0.455 nan 8.280 nan 0.000 0.546 263 W N -0.608 120.837 121.300 0.242 0.000 3.167 263 W HA 0.570 5.214 4.660 -0.027 0.000 0.324 263 W C -0.761 175.839 176.519 0.135 0.000 1.230 263 W CA -1.290 56.152 57.345 0.162 0.000 1.184 263 W CB 1.124 30.660 29.460 0.127 0.000 1.414 263 W HN -0.511 nan 8.180 nan 0.000 0.551 264 R N 1.801 122.473 120.500 0.288 0.000 2.437 264 R HA 0.737 5.062 4.340 -0.025 0.000 0.310 264 R C -1.573 174.712 176.300 -0.024 0.000 0.955 264 R CA -0.613 55.462 56.100 -0.042 0.000 0.851 264 R CB 0.796 31.004 30.300 -0.153 0.000 1.161 264 R HN 0.545 nan 8.270 nan 0.000 0.446 265 I N 5.576 126.086 120.570 -0.101 0.000 2.537 265 I HA 0.369 4.524 4.170 -0.025 0.000 0.276 265 I C 0.873 176.932 176.117 -0.098 0.000 1.063 265 I CA 0.109 61.373 61.300 -0.060 0.000 1.144 265 I CB 1.540 39.531 38.000 -0.015 0.000 1.252 265 I HN 1.008 nan 8.210 nan 0.000 0.480 266 G N 4.200 112.943 108.800 -0.095 0.000 2.574 266 G HA2 -0.334 3.611 3.960 -0.025 0.000 0.301 266 G HA3 -0.334 3.611 3.960 -0.025 0.000 0.301 266 G C 0.958 175.781 174.900 -0.129 0.000 1.166 266 G CA 0.567 45.616 45.100 -0.085 0.000 0.971 266 G HN 0.438 nan 8.290 nan 0.000 0.542 267 S N 0.906 116.548 115.700 -0.097 0.000 2.575 267 S HA 0.351 4.806 4.470 -0.025 0.000 0.215 267 S C 0.834 175.375 174.600 -0.097 0.000 0.966 267 S CA 1.469 59.620 58.200 -0.082 0.000 0.911 267 S CB -0.111 63.071 63.200 -0.030 0.000 0.780 267 S HN 0.831 nan 8.310 nan 0.000 0.514 268 M N -0.504 119.012 119.600 -0.140 0.000 2.705 268 M HA 0.688 5.153 4.480 -0.025 0.000 0.311 268 M C -1.552 174.601 176.300 -0.245 0.000 1.214 268 M CA -0.607 54.667 55.300 -0.044 0.000 0.920 268 M CB 0.826 33.489 32.600 0.104 0.000 1.687 268 M HN -0.085 nan 8.290 nan 0.000 0.481 269 Y N -0.071 120.329 120.300 0.167 0.000 2.425 269 Y HA 0.597 5.132 4.550 -0.025 0.000 0.344 269 Y C -0.745 175.294 175.900 0.232 0.000 0.969 269 Y CA -0.632 57.576 58.100 0.180 0.000 1.052 269 Y CB 2.012 40.547 38.460 0.124 0.000 1.215 269 Y HN 0.717 nan 8.280 nan 0.000 0.451 270 Q N 1.661 121.713 119.800 0.421 0.000 2.278 270 Q HA 0.638 4.963 4.340 -0.025 0.000 0.257 270 Q C -0.131 176.136 176.000 0.445 0.000 0.928 270 Q CA -0.234 55.817 55.803 0.413 0.000 0.932 270 Q CB 1.348 30.347 28.738 0.435 0.000 1.221 270 Q HN 0.901 nan 8.270 nan 0.000 0.434 271 G N 2.644 111.681 108.800 0.395 0.000 2.857 271 G HA2 0.510 4.455 3.960 -0.025 0.000 0.217 271 G HA3 0.510 4.455 3.960 -0.025 0.000 0.217 271 G C -1.010 174.066 174.900 0.294 0.000 1.357 271 G CA -0.860 44.504 45.100 0.441 0.000 1.033 271 G HN 0.583 nan 8.290 nan 0.000 0.571 272 L N 1.257 122.630 121.223 0.250 0.000 2.288 272 L HA 0.466 4.791 4.340 -0.025 0.000 0.283 272 L C 1.335 178.256 176.870 0.086 0.000 1.072 272 L CA 0.424 55.291 54.840 0.046 0.000 0.862 272 L CB 0.405 42.480 42.059 0.027 0.000 1.245 272 L HN 1.060 nan 8.230 nan 0.000 0.432 273 G N 1.980 110.801 108.800 0.036 0.000 3.909 273 G HA2 -0.292 3.653 3.960 -0.025 0.000 0.218 273 G HA3 -0.292 3.653 3.960 -0.025 0.000 0.218 273 G C -0.020 174.894 174.900 0.024 0.000 1.404 273 G CA -0.297 44.799 45.100 -0.006 0.000 0.905 273 G HN 0.499 nan 8.290 nan 0.000 0.589 274 W N 2.292 123.686 121.300 0.157 0.000 2.137 274 W HA 0.582 5.228 4.660 -0.024 0.000 0.344 274 W C 0.788 177.409 176.519 0.169 0.000 1.286 274 W CA -0.142 57.285 57.345 0.137 0.000 1.240 274 W CB 0.434 29.952 29.460 0.096 0.000 1.141 274 W HN 0.307 nan 8.180 nan 0.000 0.579 275 E N 1.654 122.156 120.200 0.504 0.000 2.238 275 E HA 0.535 4.870 4.350 -0.025 0.000 0.267 275 E C -0.843 176.029 176.600 0.453 0.000 0.887 275 E CA -1.092 55.573 56.400 0.441 0.000 0.769 275 E CB 1.802 31.741 29.700 0.399 0.000 1.187 275 E HN 0.183 nan 8.360 nan 0.000 0.416 276 M N 1.930 121.753 119.600 0.373 0.000 2.619 276 M HA 0.519 4.984 4.480 -0.025 0.000 0.297 276 M C -1.518 174.995 176.300 0.355 0.000 1.229 276 M CA -0.427 55.043 55.300 0.283 0.000 0.860 276 M CB 1.739 34.435 32.600 0.160 0.000 1.741 276 M HN 0.303 nan 8.290 nan 0.000 0.462 277 L N 1.140 122.543 121.223 0.300 0.000 2.409 277 L HA 0.562 4.887 4.340 -0.025 0.000 0.262 277 L C -0.635 176.401 176.870 0.277 0.000 0.992 277 L CA -0.703 54.324 54.840 0.312 0.000 0.817 277 L CB 2.000 44.172 42.059 0.187 0.000 1.350 277 L HN 0.569 nan 8.230 nan 0.000 0.411 278 N N 1.060 119.912 118.700 0.254 0.000 2.492 278 N HA 0.038 4.763 4.740 -0.025 0.000 0.262 278 N C -1.144 174.491 175.510 0.209 0.000 1.202 278 N CA -0.054 53.100 53.050 0.174 0.000 0.926 278 N CB 0.963 39.524 38.487 0.124 0.000 1.078 278 N HN 0.524 nan 8.380 nan 0.000 0.454 279 W N 4.489 125.824 121.300 0.059 0.000 2.520 279 W HA 0.375 5.021 4.660 -0.025 0.000 0.323 279 W C -2.227 174.317 176.519 0.041 0.000 1.062 279 W CA -1.556 55.833 57.345 0.072 0.000 1.215 279 W CB 1.161 30.669 29.460 0.081 0.000 1.340 279 W HN 0.400 nan 8.180 nan 0.000 0.516 280 P HA 0.238 nan 4.420 nan 0.000 0.275 280 P C -1.351 175.490 177.300 -0.766 0.000 1.228 280 P CA -0.115 62.018 63.100 -1.611 0.000 0.786 280 P CB 2.500 33.492 31.700 -1.180 0.000 0.927 281 V N 1.586 121.047 119.914 -0.755 0.000 2.925 281 V HA 0.278 4.383 4.120 -0.025 0.000 0.311 281 V C -0.407 175.570 176.094 -0.195 0.000 1.104 281 V CA -0.807 61.323 62.300 -0.283 0.000 0.954 281 V CB 2.333 34.102 31.823 -0.091 0.000 1.022 281 V HN 0.500 nan 8.190 nan 0.000 0.427 282 E N 2.859 122.953 120.200 -0.177 0.000 2.349 282 E HA 0.410 4.745 4.350 -0.025 0.000 0.265 282 E C 0.984 177.344 176.600 -0.399 0.000 1.064 282 E CA 0.355 56.635 56.400 -0.200 0.000 0.886 282 E CB 1.916 31.510 29.700 -0.176 0.000 1.036 282 E HN 0.844 nan 8.360 nan 0.000 0.413 283 A N 3.471 125.816 122.820 -0.792 0.000 1.908 283 A HA -0.258 4.047 4.320 -0.025 0.000 0.218 283 A C 1.649 178.952 177.584 -0.468 0.000 1.181 283 A CA 2.075 53.510 52.037 -1.004 0.000 0.627 283 A CB -0.650 17.677 19.000 -1.122 0.000 0.818 283 A HN 0.722 nan 8.150 nan 0.000 0.445 284 N N -0.163 118.346 118.700 -0.318 0.000 2.289 284 N HA -0.125 4.600 4.740 -0.025 0.000 0.184 284 N C 1.342 176.754 175.510 -0.162 0.000 1.016 284 N CA 2.192 55.123 53.050 -0.198 0.000 0.872 284 N CB -1.399 37.001 38.487 -0.145 0.000 0.973 284 N HN 0.355 nan 8.380 nan 0.000 0.433 285 T N 0.776 115.225 114.554 -0.176 0.000 2.737 285 T HA 0.008 4.343 4.350 -0.025 0.000 0.265 285 T C 2.037 176.663 174.700 -0.123 0.000 1.038 285 T CA 1.474 63.496 62.100 -0.130 0.000 1.144 285 T CB -0.250 68.542 68.868 -0.126 0.000 0.866 285 T HN 0.112 nan 8.240 nan 0.000 0.434 286 V N 1.168 120.966 119.914 -0.193 0.000 2.379 286 V HA -0.092 4.013 4.120 -0.025 0.000 0.245 286 V C 2.642 178.697 176.094 -0.066 0.000 1.044 286 V CA 1.092 63.292 62.300 -0.166 0.000 1.036 286 V CB -0.783 30.805 31.823 -0.393 0.000 0.664 286 V HN 0.289 nan 8.190 nan 0.000 0.453 287 V N 0.106 119.949 119.914 -0.120 0.000 2.307 287 V HA -0.232 3.874 4.120 -0.025 0.000 0.245 287 V C 2.432 178.494 176.094 -0.053 0.000 1.045 287 V CA 2.037 64.288 62.300 -0.081 0.000 1.024 287 V CB -0.638 31.117 31.823 -0.114 0.000 0.651 287 V HN 0.562 nan 8.190 nan 0.000 0.449 288 E N 0.332 120.494 120.200 -0.063 0.000 2.150 288 E HA -0.111 4.224 4.350 -0.025 0.000 0.193 288 E C 2.276 178.863 176.600 -0.022 0.000 0.985 288 E CA 1.020 57.394 56.400 -0.044 0.000 0.814 288 E CB -0.427 29.241 29.700 -0.053 0.000 0.752 288 E HN 0.642 nan 8.360 nan 0.000 0.466 289 G N 0.941 109.735 108.800 -0.009 0.000 2.443 289 G HA2 -0.267 3.678 3.960 -0.025 0.000 0.219 289 G HA3 -0.267 3.678 3.960 -0.025 0.000 0.219 289 G C 1.612 176.534 174.900 0.037 0.000 1.131 289 G CA 0.991 46.104 45.100 0.023 0.000 0.775 289 G HN 0.367 nan 8.290 nan 0.000 0.547 290 S N -0.247 115.473 115.700 0.034 0.000 2.607 290 S HA 0.057 4.512 4.470 -0.025 0.000 0.224 290 S C 0.503 175.095 174.600 -0.015 0.000 0.969 290 S CA 0.086 58.296 58.200 0.016 0.000 0.927 290 S CB 0.018 63.216 63.200 -0.003 0.000 0.772 290 S HN 0.251 nan 8.310 nan 0.000 0.533 291 D N 2.275 122.669 120.400 -0.010 0.000 2.424 291 D HA 0.245 4.870 4.640 -0.025 0.000 0.244 291 D C 1.388 177.684 176.300 -0.006 0.000 1.134 291 D CA 0.593 54.587 54.000 -0.011 0.000 0.881 291 D CB 1.377 42.171 40.800 -0.010 0.000 1.191 291 D HN 0.252 nan 8.370 nan 0.000 0.445 292 S N 3.869 119.567 115.700 -0.002 0.000 2.382 292 S HA -0.255 4.200 4.470 -0.025 0.000 0.228 292 S C 1.814 176.425 174.600 0.018 0.000 1.027 292 S CA 0.956 59.161 58.200 0.010 0.000 0.991 292 S CB -0.324 62.886 63.200 0.017 0.000 0.823 292 S HN 0.637 nan 8.310 nan 0.000 0.469 293 K N 1.687 122.095 120.400 0.013 0.000 2.113 293 K HA -0.153 4.152 4.320 -0.025 0.000 0.208 293 K C 2.108 178.716 176.600 0.014 0.000 1.047 293 K CA 2.190 58.486 56.287 0.015 0.000 0.928 293 K CB -0.567 31.938 32.500 0.009 0.000 0.716 293 K HN 0.571 nan 8.250 nan 0.000 0.446 294 V N -2.608 117.311 119.914 0.008 0.000 2.685 294 V HA 0.226 4.331 4.120 -0.025 0.000 0.244 294 V C 2.335 178.434 176.094 0.009 0.000 1.054 294 V CA 0.955 63.258 62.300 0.005 0.000 1.076 294 V CB -0.482 31.342 31.823 0.001 0.000 0.725 294 V HN 0.262 nan 8.190 nan 0.000 0.467 295 A N 0.484 123.309 122.820 0.008 0.000 2.067 295 A HA 0.187 4.492 4.320 -0.025 0.000 0.219 295 A C 2.106 179.716 177.584 0.043 0.000 1.158 295 A CA 1.748 53.784 52.037 -0.002 0.000 0.661 295 A CB -0.541 18.436 19.000 -0.038 0.000 0.801 295 A HN 0.596 nan 8.150 nan 0.000 0.452 296 L N -1.113 120.148 121.223 0.063 0.000 2.616 296 L HA 0.268 4.593 4.340 -0.025 0.000 0.229 296 L C 1.216 178.124 176.870 0.063 0.000 1.110 296 L CA -0.081 54.819 54.840 0.100 0.000 0.884 296 L CB -0.109 42.004 42.059 0.090 0.000 1.115 296 L HN 0.341 nan 8.230 nan 0.000 0.481 297 A N 1.538 124.379 122.820 0.035 0.000 2.351 297 A HA 0.451 4.756 4.320 -0.025 0.000 0.257 297 A C -2.236 175.334 177.584 -0.025 0.000 1.087 297 A CA -0.987 51.060 52.037 0.016 0.000 0.798 297 A CB -0.296 18.708 19.000 0.006 0.000 1.033 297 A HN -0.081 nan 8.150 nan 0.000 0.488 298 P HA 0.394 nan 4.420 nan 0.000 0.286 298 P C -1.134 176.013 177.300 -0.254 0.000 1.321 298 P CA 0.202 63.169 63.100 -0.223 0.000 0.790 298 P CB 0.553 32.080 31.700 -0.287 0.000 0.897 299 L N 6.166 127.243 121.223 -0.243 0.000 2.342 299 L HA 0.522 4.847 4.340 -0.025 0.000 0.271 299 L C -2.084 174.643 176.870 -0.240 0.000 1.008 299 L CA -2.774 51.950 54.840 -0.194 0.000 0.818 299 L CB 2.603 44.596 42.059 -0.110 0.000 1.296 299 L HN 0.159 nan 8.230 nan 0.000 0.427 300 P HA 0.118 nan 4.420 nan 0.000 0.271 300 P C -0.885 176.341 177.300 -0.125 0.000 1.218 300 P CA -0.152 62.843 63.100 -0.176 0.000 0.780 300 P CB 1.452 33.085 31.700 -0.112 0.000 0.901 301 V N -0.699 119.141 119.914 -0.124 0.000 2.815 301 V HA 0.891 4.996 4.120 -0.025 0.000 0.314 301 V C -0.433 175.732 176.094 0.118 0.000 1.064 301 V CA -1.400 60.880 62.300 -0.033 0.000 0.952 301 V CB 1.567 33.267 31.823 -0.204 0.000 1.020 301 V HN 0.658 nan 8.190 nan 0.000 0.439 302 A N 2.197 125.147 122.820 0.217 0.000 2.273 302 A HA 0.694 4.999 4.320 -0.025 0.000 0.315 302 A C -0.115 177.687 177.584 0.363 0.000 1.256 302 A CA -0.490 51.684 52.037 0.228 0.000 0.851 302 A CB 0.765 19.841 19.000 0.127 0.000 1.172 302 A HN 1.150 nan 8.150 nan 0.000 0.508 303 E N 2.068 122.486 120.200 0.365 0.000 2.414 303 E HA 0.302 4.637 4.350 -0.025 0.000 0.263 303 E C -0.855 175.743 176.600 -0.003 0.000 1.000 303 E CA 0.240 56.725 56.400 0.142 0.000 0.914 303 E CB 0.653 30.412 29.700 0.098 0.000 0.948 303 E HN 0.328 nan 8.360 nan 0.000 0.444 304 V N 6.647 126.472 119.914 -0.149 0.000 2.313 304 V HA 0.307 4.412 4.120 -0.025 0.000 0.278 304 V C -0.217 175.781 176.094 -0.160 0.000 1.017 304 V CA -0.637 61.604 62.300 -0.098 0.000 0.823 304 V CB 0.548 32.326 31.823 -0.076 0.000 1.010 304 V HN 0.749 nan 8.190 nan 0.000 0.443 305 N N 5.733 124.376 118.700 -0.096 0.000 2.461 305 N HA 0.510 5.235 4.740 -0.025 0.000 0.284 305 N C -2.416 173.063 175.510 -0.052 0.000 1.049 305 N CA -0.995 52.005 53.050 -0.084 0.000 0.889 305 N CB 2.787 41.234 38.487 -0.065 0.000 1.365 305 N HN 0.513 nan 8.380 nan 0.000 0.499 306 P HA 0.372 nan 4.420 nan 0.000 0.274 306 P C -2.852 174.377 177.300 -0.117 0.000 1.246 306 P CA -0.989 62.069 63.100 -0.069 0.000 0.795 306 P CB -0.230 31.442 31.700 -0.046 0.000 1.006 307 P HA 0.090 nan 4.420 nan 0.000 0.264 307 P C -0.430 176.711 177.300 -0.266 0.000 1.193 307 P CA 0.290 63.206 63.100 -0.308 0.000 0.763 307 P CB 0.068 31.484 31.700 -0.473 0.000 0.810 308 A N 6.047 128.708 122.820 -0.264 0.000 2.450 308 A HA 0.377 4.682 4.320 -0.025 0.000 0.255 308 A C -2.072 175.380 177.584 -0.220 0.000 1.096 308 A CA -1.105 50.810 52.037 -0.204 0.000 0.778 308 A CB -0.839 18.048 19.000 -0.188 0.000 1.031 308 A HN 0.390 nan 8.150 nan 0.000 0.494 309 P HA 0.216 nan 4.420 nan 0.000 0.271 309 P C -2.482 174.738 177.300 -0.133 0.000 1.244 309 P CA -0.974 62.047 63.100 -0.132 0.000 0.793 309 P CB -0.301 31.343 31.700 -0.092 0.000 0.984 310 P HA -0.028 nan 4.420 nan 0.000 0.262 310 P C -0.816 176.420 177.300 -0.105 0.000 1.182 310 P CA 0.611 63.648 63.100 -0.105 0.000 0.761 310 P CB 0.122 31.771 31.700 -0.085 0.000 0.795 311 V N 5.861 125.704 119.914 -0.119 0.000 2.364 311 V HA 0.083 4.188 4.120 -0.025 0.000 0.272 311 V C 1.442 177.490 176.094 -0.078 0.000 1.036 311 V CA -0.305 61.933 62.300 -0.103 0.000 0.880 311 V CB 1.254 32.995 31.823 -0.136 0.000 0.991 311 V HN 0.503 nan 8.190 nan 0.000 0.460 312 K N 3.757 124.122 120.400 -0.058 0.000 2.103 312 K HA -0.053 4.252 4.320 -0.025 0.000 0.207 312 K C 1.319 177.905 176.600 -0.024 0.000 1.048 312 K CA 1.384 57.641 56.287 -0.049 0.000 0.930 312 K CB -0.292 32.183 32.500 -0.042 0.000 0.716 312 K HN 0.731 nan 8.250 nan 0.000 0.444 313 A N 2.123 124.954 122.820 0.019 0.000 3.037 313 A HA 0.262 4.567 4.320 -0.025 0.000 0.272 313 A C -0.421 177.252 177.584 0.148 0.000 1.723 313 A CA -0.043 52.063 52.037 0.116 0.000 1.413 313 A CB -0.265 18.819 19.000 0.140 0.000 1.112 313 A HN 0.058 nan 8.150 nan 0.000 0.606 314 S N 0.605 116.359 115.700 0.089 0.000 2.569 314 S HA 0.532 4.987 4.470 -0.025 0.000 0.280 314 S C -1.042 173.601 174.600 0.071 0.000 1.111 314 S CA -0.572 57.684 58.200 0.093 0.000 0.887 314 S CB 1.228 64.400 63.200 -0.047 0.000 1.095 314 S HN 0.697 nan 8.310 nan 0.000 0.476 315 W N 4.094 125.383 121.300 -0.019 0.000 2.288 315 W HA 0.541 5.187 4.660 -0.024 0.000 0.325 315 W C -1.776 174.577 176.519 -0.276 0.000 1.019 315 W CA -0.562 56.709 57.345 -0.123 0.000 1.403 315 W CB 0.420 29.915 29.460 0.059 0.000 1.226 315 W HN 0.338 nan 8.180 nan 0.000 0.391 316 V N 7.655 127.114 119.914 -0.758 0.000 2.407 316 V HA 0.393 4.498 4.120 -0.025 0.000 0.278 316 V C 0.093 175.726 176.094 -0.768 0.000 1.037 316 V CA -0.178 61.620 62.300 -0.838 0.000 0.900 316 V CB 0.942 31.787 31.823 -1.630 0.000 0.983 316 V HN 0.660 nan 8.190 nan 0.000 0.459 317 H N 2.526 121.450 119.070 -0.244 0.000 2.948 317 H HA 0.904 5.445 4.556 -0.025 0.000 0.315 317 H C -1.272 174.244 175.328 0.313 0.000 1.360 317 H CA -1.317 54.715 56.048 -0.027 0.000 1.125 317 H CB 2.177 31.979 29.762 0.067 0.000 1.844 317 H HN 0.433 nan 8.280 nan 0.000 0.529 318 K N 0.881 121.329 120.400 0.081 0.000 2.580 318 K HA 0.276 4.581 4.320 -0.025 0.000 0.258 318 K C -1.556 175.089 176.600 0.076 0.000 0.936 318 K CA -0.283 56.011 56.287 0.011 0.000 0.852 318 K CB 2.588 35.097 32.500 0.016 0.000 1.329 318 K HN 0.804 nan 8.250 nan 0.000 0.430 319 T N 1.182 115.807 114.554 0.117 0.000 2.934 319 T HA 0.859 5.194 4.350 -0.025 0.000 0.283 319 T C -0.532 174.230 174.700 0.103 0.000 1.005 319 T CA -0.024 62.209 62.100 0.222 0.000 1.041 319 T CB 0.862 69.809 68.868 0.133 0.000 1.042 319 T HN 0.685 nan 8.240 nan 0.000 0.505 320 G N 1.510 110.380 108.800 0.116 0.000 2.766 320 G HA2 0.571 4.516 3.960 -0.025 0.000 0.297 320 G HA3 0.571 4.516 3.960 -0.025 0.000 0.297 320 G C -1.474 173.489 174.900 0.105 0.000 1.431 320 G CA -0.516 44.645 45.100 0.101 0.000 1.042 320 G HN 0.802 nan 8.290 nan 0.000 0.542 321 S N -0.419 115.335 115.700 0.091 0.000 2.579 321 S HA 0.905 5.360 4.470 -0.025 0.000 0.272 321 S C -0.063 174.592 174.600 0.092 0.000 1.141 321 S CA -0.455 57.809 58.200 0.108 0.000 0.843 321 S CB 2.211 65.450 63.200 0.065 0.000 1.122 321 S HN 1.367 nan 8.310 nan 0.000 0.468 322 T N -2.182 112.460 114.554 0.146 0.000 2.716 322 T HA 0.671 5.006 4.350 -0.025 0.000 0.286 322 T C 1.332 176.116 174.700 0.140 0.000 1.052 322 T CA -0.191 61.973 62.100 0.107 0.000 1.024 322 T CB 0.706 69.663 68.868 0.149 0.000 1.349 322 T HN 0.616 nan 8.240 nan 0.000 0.525 323 G N -0.102 108.766 108.800 0.114 0.000 2.469 323 G HA2 0.129 4.074 3.960 -0.025 0.000 0.219 323 G HA3 0.129 4.074 3.960 -0.025 0.000 0.219 323 G C 1.143 176.124 174.900 0.136 0.000 1.150 323 G CA 0.758 45.920 45.100 0.104 0.000 0.763 323 G HN 1.257 nan 8.290 nan 0.000 0.561 324 G N -1.371 107.558 108.800 0.214 0.000 3.519 324 G HA2 0.485 4.430 3.960 -0.025 0.000 0.269 324 G HA3 0.485 4.430 3.960 -0.025 0.000 0.269 324 G C -0.491 174.381 174.900 -0.047 0.000 1.028 324 G CA -0.490 44.660 45.100 0.083 0.000 0.809 324 G HN 0.178 nan 8.290 nan 0.000 0.521 325 F N -0.230 119.823 119.950 0.173 0.000 2.576 325 F HA 0.709 5.223 4.527 -0.022 0.000 0.313 325 F C 0.328 176.236 175.800 0.180 0.000 1.078 325 F CA -1.201 56.936 58.000 0.229 0.000 0.921 325 F CB 2.592 41.747 39.000 0.257 0.000 1.232 325 F HN 0.005 nan 8.300 nan 0.000 0.459 326 G N 1.021 110.048 108.800 0.379 0.000 2.737 326 G HA2 0.578 4.523 3.960 -0.025 0.000 0.290 326 G HA3 0.578 4.523 3.960 -0.025 0.000 0.290 326 G C -1.530 173.493 174.900 0.205 0.000 1.482 326 G CA -0.529 44.688 45.100 0.194 0.000 1.017 326 G HN 0.573 nan 8.290 nan 0.000 0.529 327 S N 0.210 116.011 115.700 0.169 0.000 2.632 327 S HA 0.839 5.294 4.470 -0.025 0.000 0.289 327 S C -1.712 173.041 174.600 0.255 0.000 1.115 327 S CA -0.643 57.673 58.200 0.194 0.000 0.889 327 S CB 2.089 65.398 63.200 0.182 0.000 1.116 327 S HN 0.712 nan 8.310 nan 0.000 0.486 328 Y N 0.665 121.034 120.300 0.115 0.000 2.521 328 Y HA 0.538 5.074 4.550 -0.024 0.000 0.332 328 Y C -1.763 174.252 175.900 0.193 0.000 1.121 328 Y CA -0.918 57.267 58.100 0.141 0.000 1.037 328 Y CB 1.085 39.627 38.460 0.138 0.000 1.330 328 Y HN 0.607 nan 8.280 nan 0.000 0.452 329 V N 1.612 121.265 119.914 -0.436 0.000 2.686 329 V HA 1.065 5.170 4.120 -0.025 0.000 0.306 329 V C -1.098 174.703 176.094 -0.488 0.000 1.065 329 V CA -0.376 61.784 62.300 -0.233 0.000 0.894 329 V CB 1.063 32.994 31.823 0.180 0.000 1.004 329 V HN 1.409 nan 8.190 nan 0.000 0.424 330 A N 4.559 127.160 122.820 -0.365 0.000 2.520 330 A HA 1.044 5.349 4.320 -0.025 0.000 0.298 330 A C -1.166 176.135 177.584 -0.473 0.000 1.051 330 A CA -0.558 51.128 52.037 -0.586 0.000 0.690 330 A CB 1.850 20.409 19.000 -0.735 0.000 1.281 330 A HN 2.186 nan 8.150 nan 0.000 0.402 331 F N -0.562 118.930 119.950 -0.763 0.000 2.654 331 F HA 0.820 5.332 4.527 -0.026 0.000 0.308 331 F C -1.474 173.946 175.800 -0.633 0.000 1.108 331 F CA -1.207 56.419 58.000 -0.624 0.000 0.957 331 F CB 1.234 39.947 39.000 -0.478 0.000 1.309 331 F HN 0.311 nan 8.300 nan 0.000 0.446 332 I N 3.159 123.533 120.570 -0.326 0.000 2.437 332 I HA 0.328 4.483 4.170 -0.025 0.000 0.279 332 I C -2.096 173.907 176.117 -0.189 0.000 1.028 332 I CA -1.901 59.174 61.300 -0.375 0.000 1.142 332 I CB 1.893 39.508 38.000 -0.642 0.000 1.266 332 I HN 0.409 nan 8.210 nan 0.000 0.461 333 P HA -0.221 nan 4.420 nan 0.000 0.216 333 P C 1.455 178.698 177.300 -0.096 0.000 1.153 333 P CA 1.186 64.244 63.100 -0.070 0.000 0.858 333 P CB 0.299 31.968 31.700 -0.051 0.000 0.789 334 E N 0.110 120.254 120.200 -0.094 0.000 2.130 334 E HA -0.239 4.096 4.350 -0.025 0.000 0.196 334 E C 1.322 177.876 176.600 -0.076 0.000 0.998 334 E CA 1.260 57.622 56.400 -0.063 0.000 0.806 334 E CB -0.082 29.610 29.700 -0.013 0.000 0.738 334 E HN 0.146 nan 8.360 nan 0.000 0.459 335 K N -0.335 119.989 120.400 -0.127 0.000 2.379 335 K HA 0.024 4.329 4.320 -0.025 0.000 0.194 335 K C 0.228 176.771 176.600 -0.094 0.000 1.031 335 K CA 0.091 56.312 56.287 -0.110 0.000 1.037 335 K CB 0.611 33.010 32.500 -0.168 0.000 0.824 335 K HN 0.075 nan 8.250 nan 0.000 0.516 336 Q N 0.531 120.264 119.800 -0.111 0.000 2.463 336 Q HA -0.175 4.150 4.340 -0.025 0.000 0.299 336 Q C -0.222 175.731 176.000 -0.078 0.000 1.353 336 Q CA 0.928 56.667 55.803 -0.107 0.000 0.828 336 Q CB -2.342 26.333 28.738 -0.105 0.000 1.157 336 Q HN 0.609 nan 8.270 nan 0.000 0.436 337 I N -3.953 116.563 120.570 -0.090 0.000 2.689 337 I HA 0.980 5.135 4.170 -0.025 0.000 0.299 337 I C 0.395 176.451 176.117 -0.102 0.000 1.059 337 I CA -0.697 60.573 61.300 -0.050 0.000 1.055 337 I CB 2.682 40.658 38.000 -0.040 0.000 1.243 337 I HN 0.049 nan 8.210 nan 0.000 0.425 338 G N 4.115 112.873 108.800 -0.069 0.000 2.623 338 G HA2 0.677 4.622 3.960 -0.025 0.000 0.290 338 G HA3 0.677 4.622 3.960 -0.025 0.000 0.290 338 G C -2.151 172.733 174.900 -0.026 0.000 1.437 338 G CA -0.717 44.341 45.100 -0.071 0.000 0.798 338 G HN 0.871 nan 8.290 nan 0.000 0.488 339 I N -0.314 120.250 120.570 -0.010 0.000 2.827 339 I HA 0.686 4.841 4.170 -0.025 0.000 0.298 339 I C -1.402 174.770 176.117 0.091 0.000 1.235 339 I CA -0.998 60.339 61.300 0.062 0.000 1.021 339 I CB 2.340 40.391 38.000 0.086 0.000 1.259 339 I HN 0.403 nan 8.210 nan 0.000 0.427 340 V N 7.257 127.260 119.914 0.147 0.000 2.588 340 V HA 0.528 4.633 4.120 -0.025 0.000 0.304 340 V C -0.545 175.664 176.094 0.191 0.000 1.042 340 V CA -0.405 61.995 62.300 0.167 0.000 0.877 340 V CB 1.860 33.794 31.823 0.185 0.000 0.996 340 V HN 0.646 nan 8.190 nan 0.000 0.425 341 M N 6.250 125.968 119.600 0.195 0.000 2.067 341 M HA 0.546 5.011 4.480 -0.025 0.000 0.286 341 M C -1.320 175.052 176.300 0.119 0.000 0.922 341 M CA -0.090 55.325 55.300 0.192 0.000 0.937 341 M CB 1.640 34.404 32.600 0.274 0.000 1.550 341 M HN 0.380 nan 8.290 nan 0.000 0.433 342 L N 2.868 124.054 121.223 -0.063 0.000 2.296 342 L HA 0.959 5.284 4.340 -0.025 0.000 0.286 342 L C -0.135 176.467 176.870 -0.446 0.000 1.023 342 L CA -0.643 53.990 54.840 -0.345 0.000 0.812 342 L CB 1.516 43.094 42.059 -0.802 0.000 1.223 342 L HN 0.746 nan 8.230 nan 0.000 0.421 343 A N 2.128 124.939 122.820 -0.016 0.000 2.454 343 A HA 0.568 4.873 4.320 -0.025 0.000 0.302 343 A C -0.327 177.572 177.584 0.525 0.000 1.079 343 A CA -0.778 51.426 52.037 0.278 0.000 0.731 343 A CB 1.299 20.515 19.000 0.360 0.000 1.299 343 A HN 0.748 nan 8.150 nan 0.000 0.413 344 N N 0.617 119.594 118.700 0.461 0.000 2.575 344 N HA 0.236 4.961 4.740 -0.025 0.000 0.275 344 N C -0.513 174.991 175.510 -0.010 0.000 1.202 344 N CA 0.106 53.175 53.050 0.031 0.000 0.945 344 N CB 0.728 39.219 38.487 0.007 0.000 1.247 344 N HN 0.420 nan 8.380 nan 0.000 0.510 345 T N -1.111 113.528 114.554 0.141 0.000 3.159 345 T HA 0.211 4.546 4.350 -0.025 0.000 0.343 345 T C -1.598 173.271 174.700 0.281 0.000 1.364 345 T CA -0.614 61.592 62.100 0.178 0.000 1.102 345 T CB 1.044 70.019 68.868 0.178 0.000 1.263 345 T HN 0.066 nan 8.240 nan 0.000 0.477 346 S N 4.315 120.140 115.700 0.208 0.000 2.701 346 S HA 0.431 4.886 4.470 -0.025 0.000 0.317 346 S C -0.259 174.444 174.600 0.172 0.000 1.149 346 S CA -0.627 57.672 58.200 0.165 0.000 1.052 346 S CB -0.963 62.306 63.200 0.115 0.000 1.257 346 S HN 0.516 nan 8.310 nan 0.000 0.532 347 Y N 2.667 123.007 120.300 0.066 0.000 2.403 347 Y HA 0.745 5.280 4.550 -0.025 0.000 0.323 347 Y C -2.712 173.207 175.900 0.030 0.000 1.226 347 Y CA -3.684 54.441 58.100 0.042 0.000 1.235 347 Y CB -1.038 37.442 38.460 0.034 0.000 1.248 347 Y HN 0.293 nan 8.280 nan 0.000 0.489 348 P HA -0.071 nan 4.420 nan 0.000 0.259 348 P C 0.113 177.325 177.300 -0.146 0.000 1.163 348 P CA 0.598 63.682 63.100 -0.026 0.000 0.760 348 P CB 0.622 32.351 31.700 0.048 0.000 0.762 349 N N 5.009 123.619 118.700 -0.151 0.000 2.104 349 N HA -0.133 4.592 4.740 -0.025 0.000 0.190 349 N C -0.840 174.572 175.510 -0.164 0.000 1.024 349 N CA 1.774 54.710 53.050 -0.189 0.000 0.853 349 N CB -1.757 36.656 38.487 -0.124 0.000 1.008 349 N HN 0.452 nan 8.380 nan 0.000 0.424 350 P HA -0.049 nan 4.420 nan 0.000 0.218 350 P C 0.983 178.258 177.300 -0.042 0.000 1.148 350 P CA 1.376 64.438 63.100 -0.064 0.000 0.822 350 P CB -0.023 31.654 31.700 -0.038 0.000 0.784 351 A N -0.179 122.642 122.820 0.002 0.000 1.929 351 A HA -0.172 4.133 4.320 -0.025 0.000 0.216 351 A C 2.195 179.853 177.584 0.124 0.000 1.176 351 A CA 1.219 53.313 52.037 0.094 0.000 0.628 351 A CB -0.847 18.289 19.000 0.227 0.000 0.816 351 A HN 0.091 nan 8.150 nan 0.000 0.444 352 R N -0.582 119.921 120.500 0.005 0.000 2.066 352 R HA -0.058 4.267 4.340 -0.025 0.000 0.232 352 R C 2.014 178.215 176.300 -0.165 0.000 1.131 352 R CA 1.434 57.499 56.100 -0.059 0.000 0.955 352 R CB -0.670 29.426 30.300 -0.339 0.000 0.851 352 R HN 0.361 nan 8.270 nan 0.000 0.432 353 V N 1.575 121.305 119.914 -0.307 0.000 2.295 353 V HA -0.218 3.887 4.120 -0.025 0.000 0.246 353 V C 2.349 178.514 176.094 0.119 0.000 1.049 353 V CA 1.704 63.916 62.300 -0.148 0.000 1.024 353 V CB -0.446 31.318 31.823 -0.098 0.000 0.648 353 V HN 0.263 nan 8.190 nan 0.000 0.447 354 E N 0.321 120.556 120.200 0.058 0.000 2.058 354 E HA -0.231 4.104 4.350 -0.025 0.000 0.194 354 E C 2.376 179.093 176.600 0.194 0.000 0.997 354 E CA 1.713 58.168 56.400 0.091 0.000 0.801 354 E CB -0.501 29.214 29.700 0.025 0.000 0.746 354 E HN 0.568 nan 8.360 nan 0.000 0.450 355 A N 1.262 124.185 122.820 0.171 0.000 1.877 355 A HA -0.092 4.213 4.320 -0.025 0.000 0.216 355 A C 2.417 180.175 177.584 0.289 0.000 1.186 355 A CA 2.205 54.356 52.037 0.191 0.000 0.620 355 A CB -0.613 18.474 19.000 0.145 0.000 0.822 355 A HN 0.282 nan 8.150 nan 0.000 0.443 356 A N -1.672 121.360 122.820 0.353 0.000 1.902 356 A HA -0.115 4.190 4.320 -0.025 0.000 0.217 356 A C 2.160 180.039 177.584 0.492 0.000 1.181 356 A CA 1.672 53.974 52.037 0.441 0.000 0.623 356 A CB -0.829 18.573 19.000 0.670 0.000 0.818 356 A HN 0.686 nan 8.150 nan 0.000 0.443 357 Y N -0.286 120.278 120.300 0.440 0.000 2.181 357 Y HA -0.252 4.283 4.550 -0.025 0.000 0.288 357 Y C 2.460 178.525 175.900 0.275 0.000 1.146 357 Y CA 2.188 60.527 58.100 0.398 0.000 1.164 357 Y CB -0.491 38.070 38.460 0.168 0.000 0.982 357 Y HN 0.597 nan 8.280 nan 0.000 0.515 358 H N -0.120 119.169 119.070 0.365 0.000 2.321 358 H HA -0.176 4.365 4.556 -0.025 0.000 0.300 358 H C 2.179 177.574 175.328 0.111 0.000 1.087 358 H CA 2.310 58.492 56.048 0.224 0.000 1.319 358 H CB -0.212 29.641 29.762 0.151 0.000 1.379 358 H HN 0.427 nan 8.280 nan 0.000 0.501 359 I N 0.662 121.296 120.570 0.107 0.000 2.202 359 I HA -0.292 3.863 4.170 -0.025 0.000 0.242 359 I C 2.698 178.762 176.117 -0.089 0.000 1.091 359 I CA 0.819 62.108 61.300 -0.018 0.000 1.368 359 I CB -0.209 37.820 38.000 0.049 0.000 1.058 359 I HN 0.218 nan 8.210 nan 0.000 0.410 360 L N 0.267 121.469 121.223 -0.034 0.000 2.141 360 L HA -0.206 4.119 4.340 -0.025 0.000 0.209 360 L C 2.524 179.309 176.870 -0.141 0.000 1.094 360 L CA 1.231 56.009 54.840 -0.102 0.000 0.763 360 L CB -0.589 41.418 42.059 -0.087 0.000 0.908 360 L HN 0.353 nan 8.230 nan 0.000 0.437 361 E N 0.620 120.735 120.200 -0.141 0.000 2.153 361 E HA -0.220 4.115 4.350 -0.025 0.000 0.194 361 E C 2.125 178.669 176.600 -0.093 0.000 0.988 361 E CA 1.069 57.407 56.400 -0.105 0.000 0.811 361 E CB 0.080 29.749 29.700 -0.051 0.000 0.746 361 E HN 0.468 nan 8.360 nan 0.000 0.466 362 A N 0.301 123.025 122.820 -0.160 0.000 2.119 362 A HA -0.005 4.300 4.320 -0.025 0.000 0.217 362 A C 1.908 179.397 177.584 -0.157 0.000 1.153 362 A CA 0.533 52.473 52.037 -0.161 0.000 0.692 362 A CB -0.122 18.750 19.000 -0.214 0.000 0.799 362 A HN 0.276 nan 8.150 nan 0.000 0.458 363 L N -0.638 120.477 121.223 -0.180 0.000 2.463 363 L HA 0.055 4.380 4.340 -0.025 0.000 0.219 363 L C 1.267 178.119 176.870 -0.030 0.000 1.088 363 L CA -0.137 54.583 54.840 -0.200 0.000 0.849 363 L CB -0.411 41.445 42.059 -0.339 0.000 1.012 363 L HN 0.528 nan 8.230 nan 0.000 0.468 364 Q N 0.000 119.780 119.800 -0.033 0.000 2.315 364 Q HA 0.000 4.325 4.340 -0.025 0.000 0.214 364 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 364 Q CB 0.000 28.760 28.738 0.036 0.000 1.108 364 Q HN 0.000 nan 8.270 nan 0.000 0.481