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 1we1_1_D DATA FIRST_RESID 3 DATA SEQUENCE VNLASQLREG TKKSHSMAEN VGFVKCFLKG VVEKNSYRKL VGNLYFVYSA DATA SEQUENCE MEEEMAKFKD HPILSHIYFP ELNRKQSLEQ DLQFYYGSNW RQEVKISAAG DATA SEQUENCE QAYVDRVRQV AATAPELLVA HSYTRYLGDL SGGQILKKIA QNAMNLHDGG DATA SEQUENCE TAFYEFADID DEKAFKNTYR QAMNDLPIDQ ATAERIVDEA NDAFAMNMKM DATA SEQUENCE FNELEGNLIK AIGIMVFNSL T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.077 176.094 -0.029 0.000 1.182 3 V CA 0.000 62.280 62.300 -0.034 0.000 1.235 3 V CB 0.000 31.803 31.823 -0.034 0.000 1.184 4 N N -0.671 118.012 118.700 -0.028 0.000 2.924 4 N HA -0.112 4.627 4.740 -0.001 0.000 0.246 4 N C 0.039 175.531 175.510 -0.030 0.000 1.120 4 N CA 1.263 54.299 53.050 -0.022 0.000 0.691 4 N CB -1.358 37.118 38.487 -0.017 0.000 1.036 4 N HN 1.834 nan 8.380 nan 0.000 0.557 5 L N -3.096 118.103 121.223 -0.041 0.000 2.509 5 L HA 0.643 4.982 4.340 -0.001 0.000 0.222 5 L C 2.187 179.012 176.870 -0.075 0.000 1.123 5 L CA 1.292 56.095 54.840 -0.063 0.000 0.856 5 L CB -0.986 41.028 42.059 -0.075 0.000 0.985 5 L HN 0.240 nan 8.230 nan 0.000 0.456 6 A N 0.164 122.965 122.820 -0.032 0.000 1.908 6 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 6 A C 2.573 180.161 177.584 0.008 0.000 1.181 6 A CA 2.128 54.171 52.037 0.010 0.000 0.627 6 A CB -1.016 18.015 19.000 0.052 0.000 0.818 6 A HN 0.561 nan 8.150 nan 0.000 0.445 7 S N -1.123 114.575 115.700 -0.003 0.000 2.414 7 S HA -0.138 4.331 4.470 -0.001 0.000 0.227 7 S C 2.079 176.666 174.600 -0.021 0.000 1.022 7 S CA 1.256 59.456 58.200 0.001 0.000 0.958 7 S CB -0.351 62.849 63.200 -0.000 0.000 0.797 7 S HN 0.665 nan 8.310 nan 0.000 0.493 8 Q N 0.276 120.049 119.800 -0.047 0.000 2.119 8 Q HA 0.045 4.384 4.340 -0.001 0.000 0.201 8 Q C 2.170 178.113 176.000 -0.095 0.000 0.972 8 Q CA 1.229 56.995 55.803 -0.061 0.000 0.847 8 Q CB -0.207 28.493 28.738 -0.064 0.000 0.903 8 Q HN 0.511 nan 8.270 nan 0.000 0.433 9 L N 0.056 121.179 121.223 -0.168 0.000 2.056 9 L HA -0.160 4.179 4.340 -0.001 0.000 0.207 9 L C 2.661 179.482 176.870 -0.081 0.000 1.078 9 L CA 1.013 55.672 54.840 -0.302 0.000 0.749 9 L CB -0.314 41.221 42.059 -0.873 0.000 0.901 9 L HN 0.180 nan 8.230 nan 0.000 0.433 10 R N 0.062 120.579 120.500 0.028 0.000 2.073 10 R HA -0.163 4.176 4.340 -0.001 0.000 0.234 10 R C 2.135 178.458 176.300 0.039 0.000 1.134 10 R CA 1.427 57.599 56.100 0.120 0.000 0.952 10 R CB 0.045 30.406 30.300 0.102 0.000 0.850 10 R HN 0.261 nan 8.270 nan 0.000 0.433 11 E N -0.813 119.389 120.200 0.003 0.000 2.208 11 E HA -0.060 4.290 4.350 -0.001 0.000 0.193 11 E C 1.706 178.287 176.600 -0.032 0.000 0.988 11 E CA 1.168 57.560 56.400 -0.013 0.000 0.828 11 E CB -0.054 29.637 29.700 -0.015 0.000 0.763 11 E HN 0.575 nan 8.360 nan 0.000 0.478 12 G N 0.984 109.757 108.800 -0.045 0.000 2.777 12 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.211 12 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.211 12 G C 1.398 176.239 174.900 -0.097 0.000 1.149 12 G CA 1.039 46.101 45.100 -0.064 0.000 0.785 12 G HN 0.339 nan 8.290 nan 0.000 0.536 13 T N -3.021 111.471 114.554 -0.103 0.000 3.084 13 T HA 0.320 4.669 4.350 -0.001 0.000 0.270 13 T C 1.674 176.217 174.700 -0.262 0.000 1.008 13 T CA -0.147 61.794 62.100 -0.265 0.000 0.900 13 T CB 0.452 69.186 68.868 -0.223 0.000 1.084 13 T HN 0.106 nan 8.240 nan 0.000 0.538 14 K N 1.520 121.858 120.400 -0.102 0.000 1.978 14 K HA -0.135 4.184 4.320 -0.001 0.000 0.214 14 K C 2.230 178.813 176.600 -0.028 0.000 1.049 14 K CA 1.667 57.930 56.287 -0.039 0.000 0.939 14 K CB -0.172 32.316 32.500 -0.020 0.000 0.721 14 K HN 0.132 nan 8.250 nan 0.000 0.441 15 K N 1.031 121.401 120.400 -0.049 0.000 2.127 15 K HA -0.130 4.189 4.320 -0.001 0.000 0.208 15 K C 1.957 178.530 176.600 -0.045 0.000 1.047 15 K CA 1.921 58.190 56.287 -0.030 0.000 0.927 15 K CB -0.412 32.067 32.500 -0.036 0.000 0.716 15 K HN 0.023 nan 8.250 nan 0.000 0.450 16 S N -0.486 115.120 115.700 -0.157 0.000 2.368 16 S HA -0.134 4.335 4.470 -0.001 0.000 0.224 16 S C 1.761 176.327 174.600 -0.057 0.000 1.029 16 S CA 0.992 59.064 58.200 -0.213 0.000 0.988 16 S CB -0.507 62.338 63.200 -0.591 0.000 0.838 16 S HN 0.470 nan 8.310 nan 0.000 0.462 17 H N 0.761 119.730 119.070 -0.169 0.000 2.387 17 H HA 0.005 4.561 4.556 -0.001 0.000 0.299 17 H C 2.460 177.881 175.328 0.156 0.000 1.090 17 H CA 1.552 57.730 56.048 0.216 0.000 1.332 17 H CB -0.204 29.669 29.762 0.184 0.000 1.386 17 H HN 0.351 nan 8.280 nan 0.000 0.516 18 S N -0.019 115.791 115.700 0.183 0.000 2.343 18 S HA -0.143 4.327 4.470 -0.001 0.000 0.219 18 S C 2.394 177.043 174.600 0.082 0.000 1.033 18 S CA 1.500 59.775 58.200 0.125 0.000 1.014 18 S CB -0.158 63.093 63.200 0.084 0.000 0.915 18 S HN 0.391 nan 8.310 nan 0.000 0.435 19 M N 0.973 120.617 119.600 0.073 0.000 2.108 19 M HA -0.145 4.335 4.480 -0.001 0.000 0.261 19 M C 2.437 178.793 176.300 0.094 0.000 1.066 19 M CA 1.623 56.967 55.300 0.074 0.000 1.107 19 M CB -0.702 31.939 32.600 0.068 0.000 1.356 19 M HN 0.479 nan 8.290 nan 0.000 0.406 20 A N 0.435 123.331 122.820 0.127 0.000 1.940 20 A HA -0.197 4.123 4.320 -0.001 0.000 0.219 20 A C 1.910 179.517 177.584 0.038 0.000 1.176 20 A CA 1.902 54.023 52.037 0.141 0.000 0.631 20 A CB -0.727 18.388 19.000 0.193 0.000 0.814 20 A HN 0.571 nan 8.150 nan 0.000 0.446 21 E N -0.071 120.123 120.200 -0.010 0.000 2.150 21 E HA -0.118 4.231 4.350 -0.001 0.000 0.193 21 E C 0.930 177.533 176.600 0.006 0.000 0.985 21 E CA 0.934 57.322 56.400 -0.019 0.000 0.814 21 E CB -0.126 29.586 29.700 0.020 0.000 0.752 21 E HN 0.550 nan 8.360 nan 0.000 0.466 22 N N 0.610 119.328 118.700 0.030 0.000 2.383 22 N HA 0.012 4.751 4.740 -0.001 0.000 0.192 22 N C -0.308 175.228 175.510 0.044 0.000 1.141 22 N CA 0.121 53.191 53.050 0.034 0.000 0.851 22 N CB 0.657 39.167 38.487 0.040 0.000 0.976 22 N HN -0.058 nan 8.380 nan 0.000 0.465 23 V N 0.874 120.820 119.914 0.054 0.000 2.655 23 V HA 0.036 4.156 4.120 -0.001 0.000 0.300 23 V C 1.981 178.121 176.094 0.076 0.000 1.044 23 V CA 0.111 62.464 62.300 0.088 0.000 1.095 23 V CB 0.926 32.837 31.823 0.147 0.000 0.952 23 V HN 0.274 nan 8.190 nan 0.000 0.485 24 G N 4.028 112.887 108.800 0.097 0.000 2.681 24 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.220 24 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.220 24 G C 1.328 176.288 174.900 0.100 0.000 1.210 24 G CA 1.601 46.756 45.100 0.092 0.000 0.783 24 G HN 0.771 nan 8.290 nan 0.000 0.609 25 F N 1.138 121.092 119.950 0.007 0.000 2.120 25 F HA -0.146 4.381 4.527 -0.001 0.000 0.300 25 F C 2.744 178.507 175.800 -0.062 0.000 1.095 25 F CA 1.976 59.975 58.000 -0.002 0.000 1.249 25 F CB -0.295 38.721 39.000 0.026 0.000 0.995 25 F HN 0.029 nan 8.300 nan 0.000 0.480 26 V N 0.551 120.437 119.914 -0.047 0.000 2.307 26 V HA -0.293 3.826 4.120 -0.001 0.000 0.245 26 V C 2.398 178.443 176.094 -0.081 0.000 1.045 26 V CA 2.181 64.365 62.300 -0.194 0.000 1.024 26 V CB -0.724 30.926 31.823 -0.287 0.000 0.651 26 V HN 0.266 nan 8.190 nan 0.000 0.449 27 K N -0.784 119.588 120.400 -0.047 0.000 2.113 27 K HA -0.236 4.083 4.320 -0.001 0.000 0.208 27 K C 2.242 178.812 176.600 -0.050 0.000 1.047 27 K CA 1.899 58.170 56.287 -0.027 0.000 0.928 27 K CB -0.477 32.017 32.500 -0.010 0.000 0.716 27 K HN 0.486 nan 8.250 nan 0.000 0.446 28 C N -0.055 119.192 119.300 -0.089 0.000 2.432 28 C HA -0.120 4.339 4.460 -0.001 0.000 0.277 28 C C 2.342 177.242 174.990 -0.150 0.000 1.249 28 C CA 0.312 59.256 59.018 -0.123 0.000 1.725 28 C CB -0.850 26.794 27.740 -0.160 0.000 2.028 28 C HN 0.470 nan 8.230 nan 0.000 0.477 29 F N 1.135 120.867 119.950 -0.362 0.000 2.069 29 F HA -0.178 4.348 4.527 -0.001 0.000 0.298 29 F C 2.031 177.704 175.800 -0.211 0.000 1.113 29 F CA 1.599 59.397 58.000 -0.337 0.000 1.214 29 F CB -0.491 38.271 39.000 -0.396 0.000 0.978 29 F HN 0.039 nan 8.300 nan 0.000 0.474 30 L N 0.720 121.973 121.223 0.049 0.000 2.127 30 L HA -0.191 4.148 4.340 -0.001 0.000 0.211 30 L C 1.978 178.775 176.870 -0.122 0.000 1.089 30 L CA 1.770 56.602 54.840 -0.014 0.000 0.757 30 L CB -0.895 41.186 42.059 0.037 0.000 0.899 30 L HN 0.104 nan 8.230 nan 0.000 0.434 31 K N -1.054 119.271 120.400 -0.124 0.000 2.476 31 K HA 0.218 4.537 4.320 -0.001 0.000 0.196 31 K C 1.082 177.582 176.600 -0.167 0.000 1.025 31 K CA 0.558 56.772 56.287 -0.121 0.000 1.138 31 K CB -0.080 32.368 32.500 -0.085 0.000 0.860 31 K HN 0.407 nan 8.250 nan 0.000 0.515 32 G N 0.694 109.337 108.800 -0.262 0.000 2.176 32 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.253 32 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.253 32 G C 0.058 174.805 174.900 -0.256 0.000 0.979 32 G CA -0.043 44.883 45.100 -0.291 0.000 0.641 32 G HN 0.143 nan 8.290 nan 0.000 0.530 33 V N 1.671 121.450 119.914 -0.225 0.000 2.304 33 V HA 0.591 4.711 4.120 -0.001 0.000 0.262 33 V C 0.511 176.487 176.094 -0.196 0.000 1.061 33 V CA -0.031 62.167 62.300 -0.169 0.000 0.872 33 V CB 1.061 32.813 31.823 -0.118 0.000 1.077 33 V HN 1.258 nan 8.190 nan 0.000 0.480 34 V N 2.276 122.086 119.914 -0.174 0.000 2.733 34 V HA 0.662 4.781 4.120 -0.001 0.000 0.306 34 V C -0.665 175.412 176.094 -0.028 0.000 1.084 34 V CA -0.604 61.627 62.300 -0.116 0.000 0.905 34 V CB 2.025 33.754 31.823 -0.157 0.000 1.010 34 V HN 0.819 nan 8.190 nan 0.000 0.424 35 E N 4.308 124.545 120.200 0.063 0.000 2.156 35 E HA 0.320 4.670 4.350 -0.001 0.000 0.279 35 E C 0.643 177.330 176.600 0.145 0.000 0.965 35 E CA -0.552 55.905 56.400 0.094 0.000 0.789 35 E CB 1.886 31.651 29.700 0.107 0.000 1.098 35 E HN 0.888 nan 8.360 nan 0.000 0.397 36 K N 4.251 124.723 120.400 0.120 0.000 2.173 36 K HA -0.233 4.087 4.320 -0.001 0.000 0.207 36 K C 1.210 177.860 176.600 0.083 0.000 1.046 36 K CA 1.773 58.149 56.287 0.149 0.000 0.929 36 K CB 0.036 32.641 32.500 0.175 0.000 0.720 36 K HN 0.575 nan 8.250 nan 0.000 0.453 37 N N -0.517 118.226 118.700 0.072 0.000 2.300 37 N HA -0.099 4.640 4.740 -0.001 0.000 0.179 37 N C 1.709 177.250 175.510 0.052 0.000 1.016 37 N CA 1.217 54.286 53.050 0.031 0.000 0.876 37 N CB 0.125 38.636 38.487 0.041 0.000 0.979 37 N HN 0.302 nan 8.380 nan 0.000 0.432 38 S N -0.266 115.512 115.700 0.130 0.000 2.406 38 S HA -0.104 4.365 4.470 -0.001 0.000 0.224 38 S C 1.890 176.591 174.600 0.167 0.000 1.030 38 S CA 0.114 58.411 58.200 0.161 0.000 0.958 38 S CB -0.793 62.573 63.200 0.276 0.000 0.811 38 S HN 0.424 nan 8.310 nan 0.000 0.489 39 Y N 2.577 122.943 120.300 0.110 0.000 2.207 39 Y HA -0.076 4.473 4.550 -0.001 0.000 0.287 39 Y C 2.733 178.544 175.900 -0.148 0.000 1.156 39 Y CA 1.718 59.862 58.100 0.073 0.000 1.182 39 Y CB -0.218 38.277 38.460 0.057 0.000 0.979 39 Y HN 0.142 nan 8.280 nan 0.000 0.521 40 R N 0.582 120.912 120.500 -0.283 0.000 2.105 40 R HA -0.189 4.151 4.340 -0.001 0.000 0.239 40 R C 1.945 178.141 176.300 -0.174 0.000 1.135 40 R CA 2.016 57.862 56.100 -0.424 0.000 0.967 40 R CB -0.062 29.999 30.300 -0.398 0.000 0.861 40 R HN 0.371 nan 8.270 nan 0.000 0.442 41 K N -0.211 120.141 120.400 -0.080 0.000 2.228 41 K HA -0.084 4.235 4.320 -0.001 0.000 0.202 41 K C 1.849 178.398 176.600 -0.085 0.000 1.051 41 K CA 0.497 56.787 56.287 0.004 0.000 0.960 41 K CB -0.041 32.475 32.500 0.026 0.000 0.743 41 K HN 0.087 nan 8.250 nan 0.000 0.458 42 L N 0.986 122.092 121.223 -0.194 0.000 2.109 42 L HA -0.099 4.240 4.340 -0.001 0.000 0.207 42 L C 1.914 178.604 176.870 -0.300 0.000 1.086 42 L CA 1.409 56.109 54.840 -0.233 0.000 0.760 42 L CB -0.232 41.692 42.059 -0.225 0.000 0.910 42 L HN -0.132 nan 8.230 nan 0.000 0.437 43 V N 0.216 119.872 119.914 -0.429 0.000 2.295 43 V HA -0.206 3.913 4.120 -0.001 0.000 0.246 43 V C 2.638 178.596 176.094 -0.227 0.000 1.049 43 V CA 1.796 63.844 62.300 -0.421 0.000 1.024 43 V CB -1.599 29.973 31.823 -0.420 0.000 0.648 43 V HN 0.622 nan 8.190 nan 0.000 0.447 44 G N 0.151 108.895 108.800 -0.093 0.000 2.440 44 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.218 44 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.218 44 G C 1.447 176.382 174.900 0.058 0.000 1.154 44 G CA 1.014 46.111 45.100 -0.004 0.000 0.767 44 G HN 0.519 nan 8.290 nan 0.000 0.552 45 N N 0.309 119.037 118.700 0.047 0.000 2.216 45 N HA 0.031 4.770 4.740 -0.001 0.000 0.183 45 N C 2.280 177.781 175.510 -0.015 0.000 1.017 45 N CA 0.476 53.581 53.050 0.091 0.000 0.861 45 N CB -0.186 38.309 38.487 0.013 0.000 0.986 45 N HN 0.286 nan 8.380 nan 0.000 0.428 46 L N -0.090 121.063 121.223 -0.118 0.000 2.201 46 L HA -0.148 4.191 4.340 -0.001 0.000 0.212 46 L C 2.297 179.147 176.870 -0.033 0.000 1.105 46 L CA 0.741 55.515 54.840 -0.111 0.000 0.775 46 L CB -0.458 41.430 42.059 -0.285 0.000 0.913 46 L HN 0.142 nan 8.230 nan 0.000 0.440 47 Y N 0.528 120.662 120.300 -0.276 0.000 2.145 47 Y HA -0.260 4.289 4.550 -0.002 0.000 0.286 47 Y C 2.156 177.876 175.900 -0.299 0.000 1.145 47 Y CA 1.460 59.347 58.100 -0.355 0.000 1.148 47 Y CB -0.521 37.607 38.460 -0.552 0.000 0.981 47 Y HN -0.011 nan 8.280 nan 0.000 0.507 48 F N -1.367 118.482 119.950 -0.167 0.000 2.325 48 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 48 F C 2.237 177.883 175.800 -0.257 0.000 1.090 48 F CA 0.907 58.753 58.000 -0.257 0.000 1.392 48 F CB -0.308 38.634 39.000 -0.096 0.000 1.053 48 F HN -0.111 nan 8.300 nan 0.000 0.521 49 V N -1.441 118.396 119.914 -0.129 0.000 2.488 49 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 49 V C 1.764 177.635 176.094 -0.372 0.000 1.046 49 V CA 1.590 63.666 62.300 -0.375 0.000 1.053 49 V CB -0.744 30.632 31.823 -0.745 0.000 0.679 49 V HN 0.274 nan 8.190 nan 0.000 0.458 50 Y N 0.391 120.522 120.300 -0.282 0.000 2.243 50 Y HA -0.124 4.425 4.550 -0.001 0.000 0.293 50 Y C 2.865 178.693 175.900 -0.121 0.000 1.124 50 Y CA 1.573 59.568 58.100 -0.175 0.000 1.159 50 Y CB -0.369 38.017 38.460 -0.123 0.000 1.008 50 Y HN 0.130 nan 8.280 nan 0.000 0.527 51 S N -0.183 115.474 115.700 -0.072 0.000 2.383 51 S HA -0.265 4.205 4.470 -0.001 0.000 0.229 51 S C 2.239 176.814 174.600 -0.042 0.000 1.030 51 S CA 1.191 59.320 58.200 -0.117 0.000 1.002 51 S CB -0.545 62.440 63.200 -0.359 0.000 0.829 51 S HN 0.528 nan 8.310 nan 0.000 0.467 52 A N 0.883 123.665 122.820 -0.062 0.000 1.898 52 A HA 0.124 4.443 4.320 -0.001 0.000 0.214 52 A C 2.065 179.635 177.584 -0.023 0.000 1.183 52 A CA 1.112 53.126 52.037 -0.039 0.000 0.622 52 A CB -0.513 18.447 19.000 -0.067 0.000 0.824 52 A HN 0.496 nan 8.150 nan 0.000 0.444 53 M N -0.215 119.354 119.600 -0.053 0.000 2.213 53 M HA -0.154 4.325 4.480 -0.001 0.000 0.263 53 M C 1.461 177.835 176.300 0.123 0.000 1.062 53 M CA 1.748 57.043 55.300 -0.009 0.000 1.105 53 M CB -0.143 32.408 32.600 -0.082 0.000 1.385 53 M HN 0.517 nan 8.290 nan 0.000 0.417 54 E N -0.804 119.489 120.200 0.155 0.000 2.442 54 E HA -0.114 4.236 4.350 -0.001 0.000 0.195 54 E C 1.487 178.187 176.600 0.167 0.000 1.030 54 E CA 0.488 57.008 56.400 0.199 0.000 0.869 54 E CB 0.137 29.965 29.700 0.214 0.000 0.857 54 E HN 0.609 nan 8.360 nan 0.000 0.505 55 E N 0.725 120.999 120.200 0.122 0.000 2.140 55 E HA -0.089 4.260 4.350 -0.001 0.000 0.191 55 E C 1.713 178.404 176.600 0.152 0.000 0.973 55 E CA 0.471 56.940 56.400 0.115 0.000 0.829 55 E CB 0.380 30.125 29.700 0.075 0.000 0.781 55 E HN 0.075 nan 8.360 nan 0.000 0.466 56 E N 0.038 120.328 120.200 0.150 0.000 2.208 56 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 56 E C 1.752 178.535 176.600 0.306 0.000 0.988 56 E CA 0.671 57.196 56.400 0.208 0.000 0.828 56 E CB -0.022 29.726 29.700 0.080 0.000 0.763 56 E HN 0.211 nan 8.360 nan 0.000 0.478 57 M N 0.486 120.240 119.600 0.255 0.000 2.288 57 M HA 0.100 4.579 4.480 -0.001 0.000 0.266 57 M C 1.901 178.427 176.300 0.377 0.000 1.072 57 M CA 0.893 56.387 55.300 0.324 0.000 1.132 57 M CB -0.160 32.633 32.600 0.322 0.000 1.386 57 M HN 0.034 nan 8.290 nan 0.000 0.432 58 A N -0.598 122.409 122.820 0.312 0.000 2.121 58 A HA -0.094 4.226 4.320 -0.001 0.000 0.218 58 A C 1.961 179.591 177.584 0.076 0.000 1.154 58 A CA 1.195 53.364 52.037 0.220 0.000 0.679 58 A CB -0.567 18.547 19.000 0.189 0.000 0.795 58 A HN 0.534 nan 8.150 nan 0.000 0.458 59 K N -1.647 118.835 120.400 0.137 0.000 2.404 59 K HA 0.179 4.498 4.320 -0.001 0.000 0.194 59 K C -0.618 175.786 176.600 -0.327 0.000 1.023 59 K CA 0.224 56.469 56.287 -0.069 0.000 1.094 59 K CB 0.178 32.642 32.500 -0.060 0.000 0.841 59 K HN 0.488 nan 8.250 nan 0.000 0.523 60 F N 0.657 120.589 119.950 -0.030 0.000 2.835 60 F HA 0.228 4.754 4.527 -0.001 0.000 0.342 60 F C 0.697 176.429 175.800 -0.113 0.000 1.202 60 F CA -0.608 57.387 58.000 -0.009 0.000 1.240 60 F CB 0.537 39.549 39.000 0.020 0.000 1.005 60 F HN -0.192 nan 8.300 nan 0.000 0.507 61 K N -0.325 119.943 120.400 -0.220 0.000 2.442 61 K HA -0.123 4.196 4.320 -0.001 0.000 0.199 61 K C 0.303 176.725 176.600 -0.297 0.000 1.044 61 K CA 1.335 57.259 56.287 -0.605 0.000 0.941 61 K CB 0.087 32.134 32.500 -0.754 0.000 0.759 61 K HN 0.199 nan 8.250 nan 0.000 0.472 62 D N -1.116 119.212 120.400 -0.120 0.000 2.498 62 D HA -0.031 4.608 4.640 -0.001 0.000 0.223 62 D C 0.059 176.387 176.300 0.045 0.000 1.125 62 D CA -0.083 53.880 54.000 -0.062 0.000 0.835 62 D CB 0.064 40.811 40.800 -0.089 0.000 1.086 62 D HN 0.176 nan 8.370 nan 0.000 0.510 63 H N 2.458 121.551 119.070 0.038 0.000 3.134 63 H HA -0.070 4.486 4.556 -0.001 0.000 0.326 63 H C -1.546 173.845 175.328 0.105 0.000 1.017 63 H CA -0.250 55.874 56.048 0.128 0.000 1.359 63 H CB 1.313 31.273 29.762 0.330 0.000 1.300 63 H HN -0.149 nan 8.280 nan 0.000 0.596 64 P HA -0.195 nan 4.420 nan 0.000 0.216 64 P C 1.518 178.996 177.300 0.297 0.000 1.157 64 P CA 1.916 65.050 63.100 0.057 0.000 0.880 64 P CB 0.237 31.879 31.700 -0.096 0.000 0.791 65 I N -2.355 118.534 120.570 0.531 0.000 2.405 65 I HA -0.112 4.057 4.170 -0.001 0.000 0.236 65 I C 1.798 178.087 176.117 0.285 0.000 1.071 65 I CA 0.645 62.151 61.300 0.344 0.000 1.398 65 I CB -0.867 37.288 38.000 0.260 0.000 1.162 65 I HN -0.216 nan 8.210 nan 0.000 0.432 66 L N 0.936 122.264 121.223 0.174 0.000 2.651 66 L HA -0.143 4.196 4.340 -0.001 0.000 0.236 66 L C 2.518 179.493 176.870 0.175 0.000 1.173 66 L CA 1.239 56.127 54.840 0.080 0.000 0.843 66 L CB -1.149 40.849 42.059 -0.101 0.000 0.964 66 L HN 0.211 nan 8.230 nan 0.000 0.454 67 S N -1.286 114.548 115.700 0.223 0.000 2.371 67 S HA -0.180 4.289 4.470 -0.001 0.000 0.224 67 S C 1.984 176.569 174.600 -0.025 0.000 1.029 67 S CA 0.926 59.175 58.200 0.081 0.000 0.978 67 S CB -0.124 63.089 63.200 0.022 0.000 0.833 67 S HN 0.595 nan 8.310 nan 0.000 0.466 68 H N 1.698 120.751 119.070 -0.028 0.000 2.387 68 H HA 0.075 4.630 4.556 -0.001 0.000 0.299 68 H C 1.553 176.748 175.328 -0.222 0.000 1.090 68 H CA 1.539 57.528 56.048 -0.097 0.000 1.332 68 H CB -0.190 29.547 29.762 -0.040 0.000 1.386 68 H HN 0.502 nan 8.280 nan 0.000 0.516 69 I N -1.550 119.015 120.570 -0.009 0.000 3.862 69 I HA 0.080 4.249 4.170 -0.001 0.000 0.328 69 I C -0.622 175.460 176.117 -0.060 0.000 1.474 69 I CA -0.229 61.061 61.300 -0.017 0.000 1.215 69 I CB -1.429 36.605 38.000 0.056 0.000 1.183 69 I HN 0.047 nan 8.210 nan 0.000 0.413 70 Y N 2.325 122.357 120.300 -0.447 0.000 2.535 70 Y HA 0.505 5.054 4.550 -0.001 0.000 0.349 70 Y C -1.393 174.213 175.900 -0.491 0.000 0.992 70 Y CA -1.019 56.916 58.100 -0.275 0.000 1.248 70 Y CB 0.244 38.604 38.460 -0.167 0.000 1.124 70 Y HN 0.131 nan 8.280 nan 0.000 0.520 71 F N 8.440 128.211 119.950 -0.298 0.000 2.564 71 F HA 0.339 4.865 4.527 -0.001 0.000 0.361 71 F C -1.699 173.924 175.800 -0.295 0.000 1.161 71 F CA -2.442 55.477 58.000 -0.136 0.000 1.198 71 F CB 1.134 40.313 39.000 0.299 0.000 1.424 71 F HN 0.397 nan 8.300 nan 0.000 0.517 72 P HA -0.184 nan 4.420 nan 0.000 0.224 72 P C 0.557 177.830 177.300 -0.046 0.000 1.142 72 P CA 1.263 64.219 63.100 -0.240 0.000 0.778 72 P CB 0.327 31.919 31.700 -0.179 0.000 0.764 73 E N -0.035 120.194 120.200 0.049 0.000 2.268 73 E HA -0.057 4.292 4.350 -0.001 0.000 0.195 73 E C 1.997 178.607 176.600 0.017 0.000 0.995 73 E CA 0.694 57.123 56.400 0.048 0.000 0.836 73 E CB -0.869 28.886 29.700 0.091 0.000 0.763 73 E HN 0.325 nan 8.360 nan 0.000 0.491 74 L N 0.709 121.919 121.223 -0.022 0.000 2.418 74 L HA 0.025 4.364 4.340 -0.001 0.000 0.218 74 L C 0.254 177.177 176.870 0.089 0.000 1.125 74 L CA -0.039 54.826 54.840 0.041 0.000 0.835 74 L CB -0.425 41.467 42.059 -0.277 0.000 0.953 74 L HN 0.073 nan 8.230 nan 0.000 0.454 75 N N 1.192 119.891 118.700 -0.001 0.000 2.301 75 N HA -0.088 4.651 4.740 -0.001 0.000 0.267 75 N C 0.631 176.172 175.510 0.052 0.000 1.304 75 N CA -0.192 52.911 53.050 0.088 0.000 0.851 75 N CB 0.550 39.066 38.487 0.048 0.000 1.070 75 N HN 0.176 nan 8.380 nan 0.000 0.483 76 R N 2.588 123.153 120.500 0.109 0.000 2.265 76 R HA -0.011 4.328 4.340 -0.001 0.000 0.194 76 R C 1.782 178.024 176.300 -0.097 0.000 0.931 76 R CA 0.196 56.224 56.100 -0.120 0.000 1.032 76 R CB -0.221 29.834 30.300 -0.409 0.000 0.980 76 R HN 0.598 nan 8.270 nan 0.000 0.497 77 K N 1.606 122.010 120.400 0.005 0.000 2.034 77 K HA -0.323 3.996 4.320 -0.001 0.000 0.214 77 K C 2.026 178.637 176.600 0.019 0.000 1.051 77 K CA 2.274 58.573 56.287 0.020 0.000 0.931 77 K CB 0.062 32.587 32.500 0.041 0.000 0.715 77 K HN -0.078 nan 8.250 nan 0.000 0.446 78 Q N 1.010 120.811 119.800 0.001 0.000 2.029 78 Q HA -0.207 4.132 4.340 -0.001 0.000 0.209 78 Q C 1.976 177.927 176.000 -0.083 0.000 0.999 78 Q CA 3.146 58.937 55.803 -0.020 0.000 0.857 78 Q CB -0.586 28.139 28.738 -0.021 0.000 0.926 78 Q HN 0.492 nan 8.270 nan 0.000 0.415 79 S N -0.328 115.304 115.700 -0.114 0.000 2.382 79 S HA -0.105 4.365 4.470 -0.001 0.000 0.228 79 S C 1.884 176.389 174.600 -0.158 0.000 1.027 79 S CA 1.107 59.221 58.200 -0.144 0.000 0.991 79 S CB -0.474 62.615 63.200 -0.186 0.000 0.823 79 S HN 0.371 nan 8.310 nan 0.000 0.469 80 L N 1.981 123.107 121.223 -0.161 0.000 2.083 80 L HA 0.005 4.344 4.340 -0.001 0.000 0.209 80 L C 2.672 179.328 176.870 -0.357 0.000 1.083 80 L CA 1.706 56.409 54.840 -0.229 0.000 0.752 80 L CB -1.584 40.363 42.059 -0.187 0.000 0.899 80 L HN 0.499 nan 8.230 nan 0.000 0.433 81 E N -0.812 119.150 120.200 -0.397 0.000 2.106 81 E HA -0.229 4.120 4.350 -0.001 0.000 0.192 81 E C 2.140 178.330 176.600 -0.685 0.000 0.984 81 E CA 0.825 56.737 56.400 -0.813 0.000 0.806 81 E CB 0.009 29.390 29.700 -0.532 0.000 0.750 81 E HN 0.576 nan 8.360 nan 0.000 0.458 82 Q N 0.506 120.095 119.800 -0.353 0.000 2.084 82 Q HA -0.179 4.160 4.340 -0.001 0.000 0.202 82 Q C 1.670 177.557 176.000 -0.188 0.000 0.978 82 Q CA 1.336 57.001 55.803 -0.231 0.000 0.844 82 Q CB 0.062 28.712 28.738 -0.147 0.000 0.898 82 Q HN 0.204 nan 8.270 nan 0.000 0.426 83 D N 0.411 120.717 120.400 -0.158 0.000 2.144 83 D HA -0.101 4.538 4.640 -0.001 0.000 0.200 83 D C 1.849 178.200 176.300 0.085 0.000 0.978 83 D CA 0.810 54.808 54.000 -0.003 0.000 0.833 83 D CB -0.069 40.783 40.800 0.087 0.000 0.961 83 D HN 0.193 nan 8.370 nan 0.000 0.470 84 L N 0.299 121.425 121.223 -0.162 0.000 2.083 84 L HA -0.171 4.168 4.340 -0.001 0.000 0.209 84 L C 2.509 179.347 176.870 -0.054 0.000 1.083 84 L CA 0.990 55.762 54.840 -0.113 0.000 0.752 84 L CB -0.295 41.412 42.059 -0.587 0.000 0.899 84 L HN 0.038 nan 8.230 nan 0.000 0.433 85 Q N -0.543 119.066 119.800 -0.320 0.000 2.224 85 Q HA -0.228 4.111 4.340 -0.001 0.000 0.203 85 Q C 2.108 178.131 176.000 0.037 0.000 0.970 85 Q CA 1.433 57.185 55.803 -0.086 0.000 0.865 85 Q CB -0.021 28.646 28.738 -0.119 0.000 0.922 85 Q HN 0.429 nan 8.270 nan 0.000 0.445 86 F N -0.609 119.248 119.950 -0.155 0.000 2.128 86 F HA -0.148 4.378 4.527 -0.001 0.000 0.295 86 F C 1.135 176.768 175.800 -0.279 0.000 1.100 86 F CA 1.380 59.229 58.000 -0.253 0.000 1.260 86 F CB -0.138 38.601 39.000 -0.434 0.000 1.009 86 F HN 0.091 nan 8.300 nan 0.000 0.476 87 Y N -2.526 117.767 120.300 -0.010 0.000 2.420 87 Y HA -0.082 4.467 4.550 -0.001 0.000 0.292 87 Y C 1.241 176.961 175.900 -0.300 0.000 1.119 87 Y CA 0.920 58.902 58.100 -0.196 0.000 1.229 87 Y CB -0.223 38.149 38.460 -0.147 0.000 1.026 87 Y HN 0.050 nan 8.280 nan 0.000 0.554 88 Y N -0.642 119.721 120.300 0.106 0.000 2.445 88 Y HA 0.420 4.969 4.550 -0.001 0.000 0.247 88 Y C 1.250 177.192 175.900 0.071 0.000 1.129 88 Y CA 0.082 58.242 58.100 0.099 0.000 1.251 88 Y CB 0.691 39.244 38.460 0.155 0.000 1.176 88 Y HN 0.037 nan 8.280 nan 0.000 0.522 89 G N -0.182 108.715 108.800 0.160 0.000 2.757 89 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.638 89 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.638 89 G C 0.818 175.834 174.900 0.194 0.000 1.344 89 G CA -0.196 44.970 45.100 0.111 0.000 0.855 89 G HN 0.075 nan 8.290 nan 0.000 0.537 90 S N -0.057 115.726 115.700 0.139 0.000 2.392 90 S HA -0.163 4.306 4.470 -0.001 0.000 0.232 90 S C 1.523 176.205 174.600 0.137 0.000 1.041 90 S CA 2.129 60.423 58.200 0.156 0.000 1.026 90 S CB -0.242 63.007 63.200 0.081 0.000 0.845 90 S HN 0.645 nan 8.310 nan 0.000 0.465 91 N N 1.613 120.360 118.700 0.079 0.000 2.597 91 N HA 0.113 4.853 4.740 -0.001 0.000 0.269 91 N C 0.923 176.404 175.510 -0.049 0.000 1.204 91 N CA -0.266 52.763 53.050 -0.036 0.000 0.947 91 N CB -0.017 38.452 38.487 -0.030 0.000 1.258 91 N HN 0.623 nan 8.380 nan 0.000 0.508 92 W N 0.074 121.350 121.300 -0.040 0.000 2.374 92 W HA -0.093 4.566 4.660 -0.002 0.000 0.288 92 W C 1.417 177.816 176.519 -0.201 0.000 1.218 92 W CA 0.241 57.517 57.345 -0.116 0.000 1.245 92 W CB -0.554 28.854 29.460 -0.088 0.000 1.126 92 W HN 0.229 nan 8.180 nan 0.000 0.545 93 R N 1.540 121.440 120.500 -1.000 0.000 2.096 93 R HA -0.203 4.136 4.340 -0.001 0.000 0.235 93 R C 1.648 177.725 176.300 -0.373 0.000 1.127 93 R CA 2.341 57.882 56.100 -0.932 0.000 0.968 93 R CB -0.201 29.457 30.300 -1.070 0.000 0.861 93 R HN 0.231 nan 8.270 nan 0.000 0.440 94 Q N -0.714 118.917 119.800 -0.281 0.000 2.222 94 Q HA 0.125 4.464 4.340 -0.001 0.000 0.206 94 Q C 0.207 176.138 176.000 -0.114 0.000 0.877 94 Q CA 0.239 55.949 55.803 -0.155 0.000 0.958 94 Q CB 1.012 29.674 28.738 -0.125 0.000 1.075 94 Q HN 0.412 nan 8.270 nan 0.000 0.483 95 E N -0.652 119.454 120.200 -0.156 0.000 2.444 95 E HA 0.117 4.466 4.350 -0.001 0.000 0.209 95 E C -0.190 176.215 176.600 -0.324 0.000 0.806 95 E CA -0.035 56.254 56.400 -0.185 0.000 1.240 95 E CB 0.911 30.516 29.700 -0.159 0.000 1.238 95 E HN 0.045 nan 8.360 nan 0.000 0.591 96 V N 2.783 122.479 119.914 -0.364 0.000 2.901 96 V HA -0.039 4.080 4.120 -0.001 0.000 0.307 96 V C 0.210 176.327 176.094 0.038 0.000 1.084 96 V CA 0.808 62.945 62.300 -0.271 0.000 1.184 96 V CB 0.533 32.313 31.823 -0.072 0.000 0.941 96 V HN 0.136 nan 8.190 nan 0.000 0.493 97 K N 3.729 124.216 120.400 0.144 0.000 2.512 97 K HA 0.693 5.012 4.320 -0.001 0.000 0.263 97 K C -1.596 175.152 176.600 0.246 0.000 0.966 97 K CA -0.850 55.531 56.287 0.157 0.000 0.851 97 K CB 2.510 35.051 32.500 0.068 0.000 1.395 97 K HN 0.618 nan 8.250 nan 0.000 0.440 98 I N 2.463 123.061 120.570 0.047 0.000 2.509 98 I HA 0.310 4.479 4.170 -0.001 0.000 0.293 98 I C -0.475 175.627 176.117 -0.025 0.000 1.020 98 I CA -0.419 60.883 61.300 0.003 0.000 1.088 98 I CB 1.942 39.729 38.000 -0.355 0.000 1.267 98 I HN 0.893 nan 8.210 nan 0.000 0.430 99 S N 5.447 121.149 115.700 0.003 0.000 2.672 99 S HA 0.540 5.009 4.470 -0.001 0.000 0.276 99 S C 1.147 175.730 174.600 -0.028 0.000 1.207 99 S CA -0.055 58.137 58.200 -0.013 0.000 1.002 99 S CB 1.769 64.964 63.200 -0.010 0.000 0.998 99 S HN 0.836 nan 8.310 nan 0.000 0.542 100 A N 2.026 124.829 122.820 -0.028 0.000 1.881 100 A HA -0.081 4.238 4.320 -0.001 0.000 0.219 100 A C 2.435 180.003 177.584 -0.027 0.000 1.215 100 A CA 2.589 54.608 52.037 -0.030 0.000 0.648 100 A CB -1.865 17.120 19.000 -0.026 0.000 0.832 100 A HN 1.544 nan 8.150 nan 0.000 0.455 101 A N -0.982 121.820 122.820 -0.029 0.000 1.940 101 A HA 0.088 4.408 4.320 -0.001 0.000 0.219 101 A C 2.414 179.999 177.584 0.001 0.000 1.176 101 A CA 2.132 54.149 52.037 -0.033 0.000 0.631 101 A CB -1.370 17.593 19.000 -0.061 0.000 0.814 101 A HN 0.856 nan 8.150 nan 0.000 0.446 102 G N -1.133 107.671 108.800 0.008 0.000 2.404 102 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.215 102 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.215 102 G C 1.599 176.520 174.900 0.035 0.000 1.174 102 G CA 1.200 46.327 45.100 0.045 0.000 0.780 102 G HN 0.532 nan 8.290 nan 0.000 0.537 103 Q N 0.886 120.674 119.800 -0.018 0.000 2.096 103 Q HA 0.054 4.393 4.340 -0.001 0.000 0.204 103 Q C 2.648 178.644 176.000 -0.007 0.000 0.982 103 Q CA 2.002 57.777 55.803 -0.047 0.000 0.850 103 Q CB -0.685 28.010 28.738 -0.072 0.000 0.901 103 Q HN 0.371 nan 8.270 nan 0.000 0.422 104 A N -0.658 122.167 122.820 0.007 0.000 1.902 104 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 104 A C 2.001 179.625 177.584 0.067 0.000 1.181 104 A CA 1.564 53.609 52.037 0.014 0.000 0.623 104 A CB -1.075 17.919 19.000 -0.010 0.000 0.818 104 A HN 0.576 nan 8.150 nan 0.000 0.443 105 Y N 0.749 121.010 120.300 -0.065 0.000 2.114 105 Y HA -0.186 4.363 4.550 -0.002 0.000 0.284 105 Y C 2.586 178.434 175.900 -0.087 0.000 1.143 105 Y CA 1.407 59.466 58.100 -0.069 0.000 1.135 105 Y CB -0.813 37.592 38.460 -0.093 0.000 0.980 105 Y HN 0.087 nan 8.280 nan 0.000 0.499 106 V N 0.583 120.548 119.914 0.084 0.000 2.233 106 V HA -0.349 3.770 4.120 -0.001 0.000 0.247 106 V C 2.202 178.283 176.094 -0.021 0.000 1.050 106 V CA 2.286 64.565 62.300 -0.034 0.000 1.010 106 V CB -0.877 30.918 31.823 -0.048 0.000 0.637 106 V HN 0.280 nan 8.190 nan 0.000 0.444 107 D N -0.377 120.018 120.400 -0.009 0.000 2.170 107 D HA -0.247 4.392 4.640 -0.001 0.000 0.193 107 D C 2.284 178.577 176.300 -0.013 0.000 1.004 107 D CA 1.819 55.810 54.000 -0.014 0.000 0.860 107 D CB -0.318 40.475 40.800 -0.011 0.000 0.931 107 D HN 0.289 nan 8.370 nan 0.000 0.448 108 R N 0.437 120.941 120.500 0.007 0.000 2.115 108 R HA -0.014 4.325 4.340 -0.001 0.000 0.226 108 R C 1.972 178.219 176.300 -0.087 0.000 1.100 108 R CA 0.703 56.802 56.100 -0.002 0.000 0.980 108 R CB -0.583 29.749 30.300 0.054 0.000 0.875 108 R HN 0.070 nan 8.270 nan 0.000 0.445 109 V N 1.150 120.972 119.914 -0.154 0.000 2.270 109 V HA -0.195 3.924 4.120 -0.001 0.000 0.245 109 V C 2.357 178.361 176.094 -0.149 0.000 1.043 109 V CA 1.814 63.941 62.300 -0.288 0.000 1.014 109 V CB -0.460 31.193 31.823 -0.284 0.000 0.645 109 V HN 0.275 nan 8.190 nan 0.000 0.447 110 R N -0.170 120.279 120.500 -0.085 0.000 2.103 110 R HA -0.184 4.155 4.340 -0.001 0.000 0.242 110 R C 2.246 178.528 176.300 -0.029 0.000 1.142 110 R CA 1.440 57.516 56.100 -0.041 0.000 0.960 110 R CB -0.826 29.459 30.300 -0.025 0.000 0.858 110 R HN 0.501 nan 8.270 nan 0.000 0.439 111 Q N 0.324 120.105 119.800 -0.032 0.000 2.084 111 Q HA -0.061 4.278 4.340 -0.001 0.000 0.202 111 Q C 2.162 178.151 176.000 -0.018 0.000 0.978 111 Q CA 1.147 56.941 55.803 -0.015 0.000 0.844 111 Q CB -0.120 28.613 28.738 -0.008 0.000 0.898 111 Q HN 0.135 nan 8.270 nan 0.000 0.426 112 V N 0.861 120.750 119.914 -0.041 0.000 2.626 112 V HA -0.174 3.945 4.120 -0.001 0.000 0.252 112 V C 2.158 178.202 176.094 -0.083 0.000 1.067 112 V CA 1.371 63.647 62.300 -0.040 0.000 1.081 112 V CB -0.712 31.097 31.823 -0.024 0.000 0.686 112 V HN 0.303 nan 8.190 nan 0.000 0.468 113 A N -0.723 122.039 122.820 -0.098 0.000 2.172 113 A HA 0.167 4.486 4.320 -0.001 0.000 0.216 113 A C 2.152 179.732 177.584 -0.007 0.000 1.154 113 A CA 1.710 53.668 52.037 -0.132 0.000 0.701 113 A CB -0.227 18.744 19.000 -0.049 0.000 0.789 113 A HN 0.551 nan 8.150 nan 0.000 0.465 114 A N -0.939 121.893 122.820 0.020 0.000 1.983 114 A HA 0.164 4.483 4.320 -0.001 0.000 0.207 114 A C 2.313 179.928 177.584 0.052 0.000 1.412 114 A CA 1.525 53.601 52.037 0.065 0.000 0.750 114 A CB -0.934 18.097 19.000 0.052 0.000 1.047 114 A HN 0.601 nan 8.150 nan 0.000 0.504 115 T N -2.547 112.024 114.554 0.028 0.000 2.821 115 T HA 0.339 4.689 4.350 -0.001 0.000 0.267 115 T C 0.720 175.437 174.700 0.028 0.000 1.046 115 T CA 1.425 63.542 62.100 0.029 0.000 1.139 115 T CB -0.148 68.732 68.868 0.021 0.000 0.871 115 T HN 1.256 nan 8.240 nan 0.000 0.454 116 A N 1.885 124.711 122.820 0.009 0.000 3.124 116 A HA 0.562 4.881 4.320 -0.001 0.000 0.295 116 A C -1.980 175.568 177.584 -0.059 0.000 1.199 116 A CA -1.030 51.008 52.037 0.002 0.000 0.845 116 A CB 0.852 19.859 19.000 0.012 0.000 1.381 116 A HN 0.147 nan 8.150 nan 0.000 0.537 117 P HA -0.226 nan 4.420 nan 0.000 0.222 117 P C 0.923 178.004 177.300 -0.365 0.000 1.142 117 P CA 1.544 64.419 63.100 -0.375 0.000 0.788 117 P CB 0.268 31.613 31.700 -0.591 0.000 0.767 118 E N 0.316 120.399 120.200 -0.196 0.000 2.435 118 E HA -0.051 4.298 4.350 -0.001 0.000 0.195 118 E C 1.881 178.448 176.600 -0.054 0.000 1.029 118 E CA 0.320 56.637 56.400 -0.138 0.000 0.865 118 E CB -1.121 28.562 29.700 -0.028 0.000 0.833 118 E HN 0.328 nan 8.360 nan 0.000 0.510 119 L N 0.272 121.479 121.223 -0.027 0.000 2.552 119 L HA -0.017 4.322 4.340 -0.001 0.000 0.227 119 L C 1.912 178.857 176.870 0.124 0.000 1.146 119 L CA -0.058 54.809 54.840 0.044 0.000 0.858 119 L CB -0.205 41.892 42.059 0.063 0.000 0.969 119 L HN 0.088 nan 8.230 nan 0.000 0.451 120 L N -0.744 120.512 121.223 0.055 0.000 2.362 120 L HA -0.131 4.208 4.340 -0.001 0.000 0.219 120 L C 2.290 179.268 176.870 0.180 0.000 1.134 120 L CA 1.213 56.124 54.840 0.119 0.000 0.807 120 L CB -0.483 41.544 42.059 -0.054 0.000 0.927 120 L HN 0.003 nan 8.230 nan 0.000 0.447 121 V N -0.589 119.396 119.914 0.118 0.000 2.407 121 V HA -0.314 3.805 4.120 -0.001 0.000 0.248 121 V C 2.653 178.876 176.094 0.214 0.000 1.055 121 V CA 1.576 63.969 62.300 0.155 0.000 1.049 121 V CB -1.045 30.826 31.823 0.079 0.000 0.662 121 V HN 0.535 nan 8.190 nan 0.000 0.455 122 A N -1.109 121.797 122.820 0.144 0.000 1.898 122 A HA -0.229 4.091 4.320 -0.001 0.000 0.216 122 A C 2.112 179.766 177.584 0.117 0.000 1.181 122 A CA 1.657 53.755 52.037 0.102 0.000 0.620 122 A CB -0.746 18.231 19.000 -0.038 0.000 0.819 122 A HN 0.662 nan 8.150 nan 0.000 0.442 123 H N -0.838 118.343 119.070 0.186 0.000 2.423 123 H HA -0.071 4.484 4.556 -0.001 0.000 0.297 123 H C 2.561 177.989 175.328 0.167 0.000 1.075 123 H CA 1.501 57.639 56.048 0.150 0.000 1.342 123 H CB -0.170 29.651 29.762 0.098 0.000 1.395 123 H HN 0.564 nan 8.280 nan 0.000 0.530 124 S N 0.154 116.093 115.700 0.399 0.000 2.387 124 S HA -0.167 4.302 4.470 -0.001 0.000 0.226 124 S C 2.109 177.022 174.600 0.521 0.000 1.026 124 S CA 0.860 59.397 58.200 0.562 0.000 0.972 124 S CB -0.335 63.225 63.200 0.599 0.000 0.814 124 S HN 0.469 nan 8.310 nan 0.000 0.477 125 Y N 2.165 122.669 120.300 0.340 0.000 2.092 125 Y HA -0.092 4.458 4.550 -0.002 0.000 0.282 125 Y C 2.509 178.506 175.900 0.162 0.000 1.126 125 Y CA 2.433 60.701 58.100 0.279 0.000 1.111 125 Y CB -1.160 37.459 38.460 0.266 0.000 0.987 125 Y HN 0.228 nan 8.280 nan 0.000 0.489 126 T N 1.670 116.312 114.554 0.146 0.000 2.624 126 T HA -0.224 4.125 4.350 -0.001 0.000 0.268 126 T C 1.847 176.435 174.700 -0.186 0.000 1.041 126 T CA 1.881 63.947 62.100 -0.057 0.000 1.159 126 T CB -0.173 68.698 68.868 0.006 0.000 0.863 126 T HN 0.209 nan 8.240 nan 0.000 0.434 127 R N 0.025 120.441 120.500 -0.139 0.000 2.040 127 R HA 0.129 4.468 4.340 -0.001 0.000 0.219 127 R C 2.320 178.558 176.300 -0.104 0.000 1.216 127 R CA 1.215 57.205 56.100 -0.184 0.000 0.952 127 R CB -1.429 28.580 30.300 -0.486 0.000 0.833 127 R HN 0.434 nan 8.270 nan 0.000 0.456 128 Y N 1.346 121.708 120.300 0.102 0.000 2.102 128 Y HA -0.211 4.339 4.550 -0.001 0.000 0.280 128 Y C 2.298 178.064 175.900 -0.223 0.000 1.178 128 Y CA 1.196 59.308 58.100 0.020 0.000 1.146 128 Y CB -0.826 37.647 38.460 0.022 0.000 0.968 128 Y HN 0.013 nan 8.280 nan 0.000 0.504 129 L N -0.052 121.054 121.223 -0.195 0.000 2.201 129 L HA 0.018 4.357 4.340 -0.001 0.000 0.212 129 L C 2.295 179.028 176.870 -0.228 0.000 1.105 129 L CA 1.871 56.513 54.840 -0.330 0.000 0.775 129 L CB -1.089 40.744 42.059 -0.377 0.000 0.913 129 L HN 0.204 nan 8.230 nan 0.000 0.440 130 G N -1.249 107.443 108.800 -0.180 0.000 2.394 130 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.214 130 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.214 130 G C 1.205 176.102 174.900 -0.005 0.000 1.176 130 G CA 0.649 45.706 45.100 -0.073 0.000 0.786 130 G HN 0.387 nan 8.290 nan 0.000 0.533 131 D N 0.429 120.841 120.400 0.021 0.000 2.182 131 D HA -0.091 4.548 4.640 -0.001 0.000 0.201 131 D C 2.283 178.588 176.300 0.008 0.000 0.986 131 D CA 0.515 54.555 54.000 0.066 0.000 0.847 131 D CB -0.176 40.693 40.800 0.115 0.000 0.942 131 D HN 0.168 nan 8.370 nan 0.000 0.467 132 L N 0.266 121.375 121.223 -0.190 0.000 2.240 132 L HA -0.004 4.335 4.340 -0.001 0.000 0.211 132 L C 2.198 178.969 176.870 -0.165 0.000 1.106 132 L CA 1.166 55.800 54.840 -0.344 0.000 0.793 132 L CB -0.194 41.572 42.059 -0.488 0.000 0.927 132 L HN -0.120 nan 8.230 nan 0.000 0.446 133 S N -1.373 114.270 115.700 -0.094 0.000 2.427 133 S HA 0.102 4.572 4.470 -0.001 0.000 0.224 133 S C 1.661 176.261 174.600 0.001 0.000 1.047 133 S CA 0.726 58.898 58.200 -0.046 0.000 0.953 133 S CB -0.102 63.073 63.200 -0.042 0.000 0.824 133 S HN 0.456 nan 8.310 nan 0.000 0.502 134 G N 0.628 109.453 108.800 0.041 0.000 3.233 134 G HA2 0.379 4.339 3.960 -0.001 0.000 0.234 134 G HA3 0.379 4.339 3.960 -0.001 0.000 0.234 134 G C 1.145 176.083 174.900 0.064 0.000 1.137 134 G CA 0.368 45.510 45.100 0.069 0.000 0.763 134 G HN 0.476 nan 8.290 nan 0.000 0.549 135 G N 1.060 109.900 108.800 0.068 0.000 2.553 135 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.218 135 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.218 135 G C 1.738 176.647 174.900 0.015 0.000 1.195 135 G CA 0.977 46.144 45.100 0.112 0.000 0.779 135 G HN 0.370 nan 8.290 nan 0.000 0.577 136 Q N -0.000 119.797 119.800 -0.004 0.000 2.079 136 Q HA 0.002 4.341 4.340 -0.001 0.000 0.200 136 Q C 2.857 178.811 176.000 -0.078 0.000 0.974 136 Q CA 0.539 56.317 55.803 -0.042 0.000 0.840 136 Q CB -0.394 28.330 28.738 -0.023 0.000 0.898 136 Q HN 0.472 nan 8.270 nan 0.000 0.430 137 I N 0.941 121.483 120.570 -0.046 0.000 2.118 137 I HA -0.294 3.875 4.170 -0.001 0.000 0.241 137 I C 2.458 178.535 176.117 -0.067 0.000 1.070 137 I CA 1.340 62.617 61.300 -0.039 0.000 1.327 137 I CB -1.314 36.690 38.000 0.008 0.000 1.034 137 I HN 0.180 nan 8.210 nan 0.000 0.405 138 L N 0.354 121.532 121.223 -0.074 0.000 2.083 138 L HA -0.211 4.128 4.340 -0.001 0.000 0.209 138 L C 2.676 179.322 176.870 -0.374 0.000 1.083 138 L CA 1.368 56.157 54.840 -0.085 0.000 0.752 138 L CB -0.639 41.371 42.059 -0.081 0.000 0.899 138 L HN 0.274 nan 8.230 nan 0.000 0.433 139 K N 0.844 120.886 120.400 -0.596 0.000 2.026 139 K HA -0.251 4.068 4.320 -0.001 0.000 0.208 139 K C 2.258 178.701 176.600 -0.263 0.000 1.048 139 K CA 1.601 57.559 56.287 -0.548 0.000 0.929 139 K CB -0.006 32.312 32.500 -0.304 0.000 0.713 139 K HN 0.090 nan 8.250 nan 0.000 0.439 140 K N 0.737 121.020 120.400 -0.196 0.000 2.032 140 K HA -0.137 4.182 4.320 -0.001 0.000 0.209 140 K C 2.081 178.561 176.600 -0.199 0.000 1.048 140 K CA 1.781 57.972 56.287 -0.160 0.000 0.927 140 K CB -0.141 32.287 32.500 -0.121 0.000 0.712 140 K HN 0.179 nan 8.250 nan 0.000 0.441 141 I N 0.766 121.197 120.570 -0.232 0.000 2.226 141 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 141 I C 2.452 178.297 176.117 -0.453 0.000 1.100 141 I CA 1.194 62.283 61.300 -0.352 0.000 1.374 141 I CB -0.359 37.382 38.000 -0.432 0.000 1.057 141 I HN 0.264 nan 8.210 nan 0.000 0.413 142 A N 0.019 122.624 122.820 -0.359 0.000 1.930 142 A HA -0.232 4.087 4.320 -0.001 0.000 0.217 142 A C 2.278 179.731 177.584 -0.220 0.000 1.175 142 A CA 1.427 53.289 52.037 -0.293 0.000 0.627 142 A CB -0.528 18.423 19.000 -0.082 0.000 0.815 142 A HN 0.434 nan 8.150 nan 0.000 0.443 143 Q N -0.300 119.387 119.800 -0.188 0.000 2.020 143 Q HA -0.186 4.153 4.340 -0.001 0.000 0.202 143 Q C 1.993 177.870 176.000 -0.204 0.000 0.982 143 Q CA 1.905 57.602 55.803 -0.178 0.000 0.838 143 Q CB -0.232 28.400 28.738 -0.175 0.000 0.899 143 Q HN 0.828 nan 8.270 nan 0.000 0.423 144 N N 0.069 118.644 118.700 -0.209 0.000 2.080 144 N HA -0.147 4.592 4.740 -0.001 0.000 0.189 144 N C 1.790 177.188 175.510 -0.186 0.000 1.036 144 N CA 0.878 53.814 53.050 -0.190 0.000 0.846 144 N CB -0.172 38.207 38.487 -0.179 0.000 1.015 144 N HN 0.189 nan 8.380 nan 0.000 0.423 145 A N 0.933 123.609 122.820 -0.240 0.000 1.917 145 A HA -0.127 4.193 4.320 -0.001 0.000 0.219 145 A C 1.888 179.380 177.584 -0.155 0.000 1.182 145 A CA 1.575 53.471 52.037 -0.236 0.000 0.633 145 A CB -0.345 18.433 19.000 -0.370 0.000 0.819 145 A HN 0.263 nan 8.150 nan 0.000 0.448 146 M N -1.745 117.776 119.600 -0.131 0.000 2.356 146 M HA 0.171 4.651 4.480 -0.001 0.000 0.262 146 M C 0.334 176.623 176.300 -0.019 0.000 1.097 146 M CA 0.005 55.278 55.300 -0.044 0.000 0.991 146 M CB 0.331 32.939 32.600 0.014 0.000 1.450 146 M HN 0.454 nan 8.290 nan 0.000 0.495 147 N N 1.806 120.458 118.700 -0.080 0.000 2.671 147 N HA -0.162 4.577 4.740 -0.001 0.000 0.261 147 N C -1.986 173.467 175.510 -0.095 0.000 1.053 147 N CA 0.327 53.316 53.050 -0.101 0.000 0.732 147 N CB -0.735 37.749 38.487 -0.005 0.000 0.887 147 N HN 0.159 nan 8.380 nan 0.000 0.546 148 L N 2.002 123.123 121.223 -0.170 0.000 2.277 148 L HA 0.387 4.726 4.340 -0.001 0.000 0.284 148 L C 1.123 177.849 176.870 -0.240 0.000 1.028 148 L CA -0.252 54.518 54.840 -0.117 0.000 0.835 148 L CB 1.080 43.086 42.059 -0.087 0.000 1.215 148 L HN 0.392 nan 8.230 nan 0.000 0.425 149 H N -0.251 118.801 119.070 -0.031 0.000 2.320 149 H HA 0.119 4.674 4.556 -0.001 0.000 0.318 149 H C 0.304 175.588 175.328 -0.073 0.000 1.098 149 H CA 0.289 56.313 56.048 -0.041 0.000 1.569 149 H CB 0.334 30.087 29.762 -0.016 0.000 1.506 149 H HN 0.517 nan 8.280 nan 0.000 0.632 150 D N 1.751 122.216 120.400 0.108 0.000 2.348 150 D HA 0.153 4.792 4.640 -0.001 0.000 0.259 150 D C 0.659 176.851 176.300 -0.180 0.000 1.296 150 D CA 0.918 54.925 54.000 0.012 0.000 0.931 150 D CB -0.128 40.722 40.800 0.083 0.000 1.067 150 D HN 0.632 nan 8.370 nan 0.000 0.503 151 G N 2.886 111.529 108.800 -0.261 0.000 2.740 151 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.250 151 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.250 151 G C 0.847 175.153 174.900 -0.990 0.000 1.358 151 G CA 0.143 44.946 45.100 -0.494 0.000 0.897 151 G HN 1.507 nan 8.290 nan 0.000 0.567 152 G N -3.675 104.459 108.800 -1.109 0.000 2.195 152 G HA2 0.086 4.045 3.960 -0.001 0.000 0.246 152 G HA3 0.086 4.045 3.960 -0.001 0.000 0.246 152 G C 1.149 175.969 174.900 -0.132 0.000 0.984 152 G CA 1.701 46.180 45.100 -1.035 0.000 0.633 152 G HN 2.695 nan 8.290 nan 0.000 0.525 153 T N -2.935 111.568 114.554 -0.085 0.000 3.231 153 T HA 0.691 5.040 4.350 -0.001 0.000 0.292 153 T C 1.958 176.718 174.700 0.101 0.000 1.001 153 T CA 1.238 63.450 62.100 0.186 0.000 0.920 153 T CB 0.700 69.693 68.868 0.208 0.000 1.140 153 T HN 1.345 nan 8.240 nan 0.000 0.525 154 A N 1.472 124.271 122.820 -0.034 0.000 1.917 154 A HA -0.016 4.303 4.320 -0.001 0.000 0.219 154 A C 1.740 179.226 177.584 -0.162 0.000 1.182 154 A CA 1.560 53.539 52.037 -0.095 0.000 0.633 154 A CB -1.173 17.756 19.000 -0.118 0.000 0.819 154 A HN 0.655 nan 8.150 nan 0.000 0.448 155 F N -0.750 118.985 119.950 -0.360 0.000 2.184 155 F HA -0.284 4.242 4.527 -0.001 0.000 0.301 155 F C 1.822 177.261 175.800 -0.601 0.000 1.076 155 F CA 1.866 59.531 58.000 -0.559 0.000 1.295 155 F CB -0.116 38.487 39.000 -0.661 0.000 1.026 155 F HN 0.354 nan 8.300 nan 0.000 0.494 156 Y N 0.321 120.437 120.300 -0.306 0.000 2.490 156 Y HA 0.208 4.757 4.550 -0.001 0.000 0.285 156 Y C 1.499 177.268 175.900 -0.219 0.000 1.117 156 Y CA 0.611 58.529 58.100 -0.304 0.000 1.262 156 Y CB -1.083 37.334 38.460 -0.072 0.000 1.043 156 Y HN 0.032 nan 8.280 nan 0.000 0.553 157 E N 0.792 120.920 120.200 -0.120 0.000 2.229 157 E HA 0.346 4.695 4.350 -0.001 0.000 0.283 157 E C -1.279 175.168 176.600 -0.254 0.000 1.030 157 E CA -0.548 55.803 56.400 -0.082 0.000 0.836 157 E CB -0.296 29.370 29.700 -0.057 0.000 1.068 157 E HN 0.262 nan 8.360 nan 0.000 0.401 158 F N 2.440 122.315 119.950 -0.125 0.000 2.441 158 F HA 0.456 4.982 4.527 -0.001 0.000 0.337 158 F C 1.776 177.505 175.800 -0.118 0.000 1.182 158 F CA -0.119 57.789 58.000 -0.153 0.000 1.279 158 F CB 0.667 39.538 39.000 -0.215 0.000 1.614 158 F HN 0.730 nan 8.300 nan 0.000 0.574 159 A N 0.441 123.246 122.820 -0.025 0.000 1.940 159 A HA -0.271 4.048 4.320 -0.001 0.000 0.221 159 A C 1.863 179.453 177.584 0.010 0.000 1.190 159 A CA 2.271 54.301 52.037 -0.012 0.000 0.647 159 A CB -0.459 18.517 19.000 -0.040 0.000 0.821 159 A HN 0.496 nan 8.150 nan 0.000 0.457 160 D N -0.839 119.568 120.400 0.013 0.000 2.378 160 D HA 0.137 4.777 4.640 -0.001 0.000 0.227 160 D C 0.067 176.383 176.300 0.027 0.000 1.012 160 D CA 0.552 54.566 54.000 0.025 0.000 0.905 160 D CB -0.089 40.727 40.800 0.026 0.000 0.895 160 D HN 0.496 nan 8.370 nan 0.000 0.532 161 I N 0.646 121.225 120.570 0.016 0.000 2.439 161 I HA 0.133 4.302 4.170 -0.001 0.000 0.283 161 I C 0.241 176.360 176.117 0.004 0.000 1.023 161 I CA -0.632 60.656 61.300 -0.019 0.000 1.100 161 I CB 2.097 39.980 38.000 -0.194 0.000 1.238 161 I HN -0.326 nan 8.210 nan 0.000 0.445 162 D N 2.688 123.105 120.400 0.028 0.000 2.085 162 D HA -0.099 4.540 4.640 -0.001 0.000 0.199 162 D C 0.615 176.927 176.300 0.020 0.000 0.981 162 D CA 1.559 55.575 54.000 0.025 0.000 0.834 162 D CB 0.183 41.003 40.800 0.033 0.000 0.992 162 D HN 0.458 nan 8.370 nan 0.000 0.457 163 D N 0.391 120.812 120.400 0.034 0.000 2.373 163 D HA 0.084 4.723 4.640 -0.001 0.000 0.227 163 D C 0.194 176.516 176.300 0.037 0.000 1.091 163 D CA -0.038 53.980 54.000 0.030 0.000 0.840 163 D CB 1.183 42.005 40.800 0.037 0.000 1.060 163 D HN 0.040 nan 8.370 nan 0.000 0.502 164 E N 2.509 122.707 120.200 -0.004 0.000 2.276 164 E HA -0.046 4.303 4.350 -0.001 0.000 0.193 164 E C 1.450 178.049 176.600 -0.001 0.000 0.983 164 E CA 0.182 56.559 56.400 -0.038 0.000 0.861 164 E CB 0.579 30.203 29.700 -0.127 0.000 0.817 164 E HN 0.329 nan 8.360 nan 0.000 0.485 165 K N 1.090 121.491 120.400 0.002 0.000 2.217 165 K HA -0.025 4.294 4.320 -0.001 0.000 0.202 165 K C 1.912 178.525 176.600 0.023 0.000 1.051 165 K CA 0.956 57.246 56.287 0.006 0.000 0.952 165 K CB 0.072 32.573 32.500 0.001 0.000 0.736 165 K HN 0.081 nan 8.250 nan 0.000 0.453 166 A N 0.093 122.934 122.820 0.036 0.000 1.935 166 A HA -0.028 4.291 4.320 -0.001 0.000 0.214 166 A C 1.899 179.497 177.584 0.024 0.000 1.178 166 A CA 0.576 52.630 52.037 0.027 0.000 0.640 166 A CB -0.625 18.392 19.000 0.028 0.000 0.825 166 A HN 0.442 nan 8.150 nan 0.000 0.447 167 F N 0.758 120.653 119.950 -0.091 0.000 2.134 167 F HA -0.155 4.371 4.527 -0.001 0.000 0.299 167 F C 2.191 177.907 175.800 -0.139 0.000 1.097 167 F CA 2.132 60.044 58.000 -0.146 0.000 1.264 167 F CB -0.003 38.879 39.000 -0.198 0.000 1.001 167 F HN 0.175 nan 8.300 nan 0.000 0.479 168 K N 0.317 120.811 120.400 0.156 0.000 2.152 168 K HA -0.216 4.103 4.320 -0.001 0.000 0.206 168 K C 1.849 178.489 176.600 0.066 0.000 1.048 168 K CA 1.750 58.094 56.287 0.094 0.000 0.933 168 K CB -0.153 32.365 32.500 0.030 0.000 0.721 168 K HN 0.272 nan 8.250 nan 0.000 0.447 169 N N -0.316 118.393 118.700 0.016 0.000 2.109 169 N HA -0.098 4.641 4.740 -0.001 0.000 0.188 169 N C 1.678 177.166 175.510 -0.036 0.000 1.034 169 N CA 1.827 54.878 53.050 0.002 0.000 0.846 169 N CB -0.618 37.865 38.487 -0.006 0.000 1.010 169 N HN 0.181 nan 8.380 nan 0.000 0.425 170 T N 0.683 115.157 114.554 -0.133 0.000 2.699 170 T HA -0.197 4.152 4.350 -0.001 0.000 0.268 170 T C 1.792 176.375 174.700 -0.195 0.000 1.036 170 T CA 1.164 63.145 62.100 -0.199 0.000 1.147 170 T CB -0.536 68.095 68.868 -0.395 0.000 0.862 170 T HN 0.290 nan 8.240 nan 0.000 0.446 171 Y N 1.774 121.831 120.300 -0.404 0.000 2.242 171 Y HA -0.063 4.486 4.550 -0.001 0.000 0.291 171 Y C 2.518 178.420 175.900 0.004 0.000 1.137 171 Y CA 1.108 59.060 58.100 -0.246 0.000 1.181 171 Y CB -0.083 38.248 38.460 -0.214 0.000 0.989 171 Y HN 0.035 nan 8.280 nan 0.000 0.527 172 R N -0.424 120.176 120.500 0.166 0.000 2.073 172 R HA -0.147 4.192 4.340 -0.001 0.000 0.229 172 R C 2.256 178.584 176.300 0.047 0.000 1.120 172 R CA 1.675 57.862 56.100 0.146 0.000 0.967 172 R CB -0.271 30.106 30.300 0.129 0.000 0.862 172 R HN 0.461 nan 8.270 nan 0.000 0.436 173 Q N 0.108 119.920 119.800 0.019 0.000 2.084 173 Q HA -0.092 4.247 4.340 -0.001 0.000 0.202 173 Q C 2.198 178.201 176.000 0.004 0.000 0.978 173 Q CA 1.483 57.291 55.803 0.010 0.000 0.844 173 Q CB -0.139 28.605 28.738 0.009 0.000 0.898 173 Q HN 0.343 nan 8.270 nan 0.000 0.426 174 A N 0.946 123.764 122.820 -0.002 0.000 1.940 174 A HA -0.218 4.101 4.320 -0.001 0.000 0.219 174 A C 2.069 179.625 177.584 -0.046 0.000 1.176 174 A CA 1.418 53.466 52.037 0.020 0.000 0.631 174 A CB -0.458 18.575 19.000 0.054 0.000 0.814 174 A HN 0.274 nan 8.150 nan 0.000 0.446 175 M N -0.116 119.439 119.600 -0.075 0.000 2.067 175 M HA -0.136 4.343 4.480 -0.001 0.000 0.260 175 M C 1.649 177.921 176.300 -0.047 0.000 1.069 175 M CA 1.433 56.701 55.300 -0.054 0.000 1.117 175 M CB -1.266 31.337 32.600 0.005 0.000 1.334 175 M HN 0.438 nan 8.290 nan 0.000 0.407 176 N N 0.548 119.230 118.700 -0.030 0.000 2.244 176 N HA -0.086 4.653 4.740 -0.001 0.000 0.183 176 N C 0.224 175.705 175.510 -0.050 0.000 1.016 176 N CA 0.945 53.976 53.050 -0.031 0.000 0.866 176 N CB -0.288 38.191 38.487 -0.013 0.000 0.980 176 N HN 0.360 nan 8.380 nan 0.000 0.430 177 D N 1.087 121.454 120.400 -0.055 0.000 3.134 177 D HA 0.110 4.749 4.640 -0.001 0.000 0.248 177 D C -0.391 175.769 176.300 -0.234 0.000 1.273 177 D CA -0.061 53.889 54.000 -0.082 0.000 0.904 177 D CB -0.068 40.728 40.800 -0.008 0.000 1.089 177 D HN 0.045 nan 8.370 nan 0.000 0.478 178 L N 2.015 123.113 121.223 -0.208 0.000 2.322 178 L HA 0.342 4.681 4.340 -0.001 0.000 0.281 178 L C -2.166 174.594 176.870 -0.183 0.000 1.014 178 L CA -2.167 52.509 54.840 -0.273 0.000 0.815 178 L CB 1.832 43.800 42.059 -0.151 0.000 1.247 178 L HN -0.169 nan 8.230 nan 0.000 0.421 179 P HA 0.157 nan 4.420 nan 0.000 0.237 179 P C -1.075 176.201 177.300 -0.039 0.000 1.788 179 P CA 0.061 63.109 63.100 -0.086 0.000 1.061 179 P CB -0.403 31.261 31.700 -0.061 0.000 1.967 180 I N -0.075 120.472 120.570 -0.038 0.000 3.095 180 I HA 0.595 4.764 4.170 -0.001 0.000 0.310 180 I C -0.924 175.182 176.117 -0.019 0.000 1.196 180 I CA -1.561 59.728 61.300 -0.018 0.000 0.985 180 I CB 2.207 40.198 38.000 -0.014 0.000 1.250 180 I HN -0.085 nan 8.210 nan 0.000 0.446 181 D N 2.822 123.216 120.400 -0.011 0.000 2.277 181 D HA 0.170 4.809 4.640 -0.001 0.000 0.250 181 D C 0.469 176.761 176.300 -0.013 0.000 1.032 181 D CA -0.480 53.513 54.000 -0.011 0.000 0.947 181 D CB 1.176 41.972 40.800 -0.006 0.000 1.159 181 D HN 0.485 nan 8.370 nan 0.000 0.460 182 Q N 0.191 119.983 119.800 -0.014 0.000 2.522 182 Q HA -0.131 4.209 4.340 -0.001 0.000 0.216 182 Q C 1.436 177.428 176.000 -0.014 0.000 0.986 182 Q CA 1.007 56.800 55.803 -0.016 0.000 0.901 182 Q CB -0.153 28.576 28.738 -0.015 0.000 0.954 182 Q HN 0.696 nan 8.270 nan 0.000 0.502 183 A N -0.056 122.758 122.820 -0.010 0.000 1.878 183 A HA -0.095 4.224 4.320 -0.001 0.000 0.213 183 A C 2.230 179.811 177.584 -0.006 0.000 1.192 183 A CA 1.642 53.675 52.037 -0.007 0.000 0.619 183 A CB -0.544 18.454 19.000 -0.003 0.000 0.837 183 A HN 0.485 nan 8.150 nan 0.000 0.446 184 T N -2.500 112.051 114.554 -0.004 0.000 3.014 184 T HA 0.231 4.581 4.350 -0.001 0.000 0.263 184 T C 1.933 176.626 174.700 -0.011 0.000 1.078 184 T CA 1.269 63.367 62.100 -0.002 0.000 1.135 184 T CB -0.400 68.471 68.868 0.005 0.000 0.895 184 T HN 0.493 nan 8.240 nan 0.000 0.480 185 A N 2.366 125.176 122.820 -0.017 0.000 1.917 185 A HA -0.173 4.146 4.320 -0.001 0.000 0.219 185 A C 2.240 179.805 177.584 -0.033 0.000 1.182 185 A CA 1.827 53.847 52.037 -0.028 0.000 0.633 185 A CB -0.740 18.242 19.000 -0.031 0.000 0.819 185 A HN 0.696 nan 8.150 nan 0.000 0.448 186 E N -1.037 119.147 120.200 -0.026 0.000 2.358 186 E HA -0.047 4.302 4.350 -0.001 0.000 0.195 186 E C 2.083 178.670 176.600 -0.022 0.000 1.010 186 E CA 0.234 56.618 56.400 -0.027 0.000 0.856 186 E CB -0.048 29.639 29.700 -0.022 0.000 0.795 186 E HN 0.520 nan 8.360 nan 0.000 0.504 187 R N 0.206 120.697 120.500 -0.015 0.000 2.193 187 R HA 0.064 4.403 4.340 -0.001 0.000 0.213 187 R C 2.077 178.371 176.300 -0.009 0.000 1.055 187 R CA 0.493 56.588 56.100 -0.008 0.000 0.995 187 R CB 0.094 30.394 30.300 -0.000 0.000 0.893 187 R HN 0.198 nan 8.270 nan 0.000 0.459 188 I N -0.119 120.440 120.570 -0.017 0.000 2.235 188 I HA -0.206 3.963 4.170 -0.001 0.000 0.241 188 I C 2.176 178.271 176.117 -0.037 0.000 1.085 188 I CA 0.858 62.146 61.300 -0.021 0.000 1.378 188 I CB -0.165 37.818 38.000 -0.028 0.000 1.076 188 I HN -0.094 nan 8.210 nan 0.000 0.415 189 V N 1.504 121.385 119.914 -0.054 0.000 2.252 189 V HA -0.377 3.742 4.120 -0.001 0.000 0.249 189 V C 2.697 178.769 176.094 -0.037 0.000 1.056 189 V CA 2.687 64.948 62.300 -0.065 0.000 1.022 189 V CB -1.593 30.188 31.823 -0.069 0.000 0.641 189 V HN 0.638 nan 8.190 nan 0.000 0.445 190 D N -0.505 119.877 120.400 -0.030 0.000 2.123 190 D HA -0.289 4.350 4.640 -0.001 0.000 0.196 190 D C 2.036 178.328 176.300 -0.013 0.000 0.992 190 D CA 1.583 55.571 54.000 -0.021 0.000 0.833 190 D CB -0.441 40.350 40.800 -0.015 0.000 0.954 190 D HN 0.619 nan 8.370 nan 0.000 0.455 191 E N 0.101 120.292 120.200 -0.015 0.000 2.153 191 E HA 0.076 4.425 4.350 -0.001 0.000 0.194 191 E C 2.168 178.736 176.600 -0.054 0.000 0.988 191 E CA 1.528 57.913 56.400 -0.026 0.000 0.811 191 E CB -0.374 29.315 29.700 -0.018 0.000 0.746 191 E HN 0.479 nan 8.360 nan 0.000 0.466 192 A N 0.916 123.735 122.820 -0.002 0.000 1.858 192 A HA -0.205 4.115 4.320 -0.001 0.000 0.216 192 A C 2.071 179.782 177.584 0.212 0.000 1.190 192 A CA 1.646 53.754 52.037 0.118 0.000 0.617 192 A CB -0.805 18.305 19.000 0.183 0.000 0.827 192 A HN 0.293 nan 8.150 nan 0.000 0.443 193 N N 0.354 119.102 118.700 0.079 0.000 2.192 193 N HA -0.182 4.557 4.740 -0.001 0.000 0.188 193 N C 1.072 176.638 175.510 0.095 0.000 1.013 193 N CA 1.890 54.959 53.050 0.031 0.000 0.863 193 N CB -0.487 37.976 38.487 -0.040 0.000 0.990 193 N HN 0.564 nan 8.380 nan 0.000 0.430 194 D N 0.083 120.507 120.400 0.041 0.000 2.234 194 D HA 0.084 4.723 4.640 -0.001 0.000 0.205 194 D C 1.854 178.124 176.300 -0.049 0.000 0.962 194 D CA 0.763 54.763 54.000 -0.001 0.000 0.855 194 D CB -0.023 40.767 40.800 -0.017 0.000 0.951 194 D HN 0.232 nan 8.370 nan 0.000 0.500 195 A N -0.052 122.738 122.820 -0.050 0.000 1.902 195 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 195 A C 1.776 179.254 177.584 -0.178 0.000 1.181 195 A CA 0.952 52.879 52.037 -0.184 0.000 0.623 195 A CB -0.894 18.011 19.000 -0.158 0.000 0.818 195 A HN 0.157 nan 8.150 nan 0.000 0.443 196 F N 0.290 120.171 119.950 -0.115 0.000 2.069 196 F HA -0.168 4.358 4.527 -0.002 0.000 0.298 196 F C 2.865 178.598 175.800 -0.111 0.000 1.113 196 F CA 1.328 59.288 58.000 -0.068 0.000 1.214 196 F CB -0.754 38.247 39.000 0.002 0.000 0.978 196 F HN 0.257 nan 8.300 nan 0.000 0.474 197 A N -0.194 122.679 122.820 0.089 0.000 1.948 197 A HA -0.259 4.061 4.320 -0.001 0.000 0.220 197 A C 2.249 179.759 177.584 -0.124 0.000 1.177 197 A CA 2.058 54.093 52.037 -0.004 0.000 0.636 197 A CB -0.819 18.175 19.000 -0.011 0.000 0.815 197 A HN 0.414 nan 8.150 nan 0.000 0.449 198 M N -0.618 118.828 119.600 -0.256 0.000 2.175 198 M HA -0.134 4.345 4.480 -0.001 0.000 0.264 198 M C 1.865 177.896 176.300 -0.449 0.000 1.063 198 M CA 1.210 56.255 55.300 -0.426 0.000 1.119 198 M CB -0.588 31.538 32.600 -0.790 0.000 1.377 198 M HN 0.458 nan 8.290 nan 0.000 0.415 199 N N 0.536 118.965 118.700 -0.451 0.000 2.106 199 N HA -0.090 4.649 4.740 -0.001 0.000 0.188 199 N C 1.735 176.860 175.510 -0.641 0.000 1.029 199 N CA 1.412 54.167 53.050 -0.493 0.000 0.848 199 N CB -0.236 38.008 38.487 -0.405 0.000 1.007 199 N HN 0.405 nan 8.380 nan 0.000 0.423 200 M N 1.022 120.467 119.600 -0.258 0.000 2.106 200 M HA -0.192 4.287 4.480 -0.001 0.000 0.259 200 M C 2.202 178.458 176.300 -0.073 0.000 1.068 200 M CA 1.499 56.801 55.300 0.004 0.000 1.100 200 M CB -0.287 32.382 32.600 0.115 0.000 1.351 200 M HN -0.011 nan 8.290 nan 0.000 0.404 201 K N 0.508 120.831 120.400 -0.129 0.000 2.074 201 K HA -0.150 4.169 4.320 -0.001 0.000 0.209 201 K C 1.794 178.311 176.600 -0.139 0.000 1.048 201 K CA 1.669 57.893 56.287 -0.106 0.000 0.926 201 K CB -0.049 32.381 32.500 -0.118 0.000 0.713 201 K HN 0.283 nan 8.250 nan 0.000 0.444 202 M N -0.744 118.703 119.600 -0.255 0.000 2.132 202 M HA -0.108 4.371 4.480 -0.001 0.000 0.263 202 M C 1.740 177.882 176.300 -0.263 0.000 1.065 202 M CA 1.269 56.409 55.300 -0.266 0.000 1.122 202 M CB -0.306 32.096 32.600 -0.330 0.000 1.365 202 M HN 0.054 nan 8.290 nan 0.000 0.411 203 F N 1.397 121.231 119.950 -0.193 0.000 2.069 203 F HA -0.218 4.308 4.527 -0.001 0.000 0.298 203 F C 2.328 177.980 175.800 -0.247 0.000 1.113 203 F CA 1.160 58.965 58.000 -0.325 0.000 1.214 203 F CB -1.567 37.370 39.000 -0.105 0.000 0.978 203 F HN 0.232 nan 8.300 nan 0.000 0.474 204 N N 0.459 119.223 118.700 0.106 0.000 2.272 204 N HA -0.176 4.563 4.740 -0.001 0.000 0.185 204 N C 1.656 177.177 175.510 0.019 0.000 1.014 204 N CA 1.091 54.187 53.050 0.076 0.000 0.870 204 N CB -0.470 38.057 38.487 0.067 0.000 0.975 204 N HN 0.498 nan 8.380 nan 0.000 0.433 205 E N -0.106 120.075 120.200 -0.032 0.000 2.204 205 E HA -0.065 4.284 4.350 -0.001 0.000 0.194 205 E C 0.886 177.465 176.600 -0.036 0.000 0.989 205 E CA 0.478 56.856 56.400 -0.036 0.000 0.824 205 E CB 0.156 29.820 29.700 -0.059 0.000 0.756 205 E HN 0.164 nan 8.360 nan 0.000 0.477 206 L N 0.565 121.733 121.223 -0.091 0.000 2.567 206 L HA 0.034 4.373 4.340 -0.001 0.000 0.225 206 L C 1.997 178.928 176.870 0.103 0.000 1.119 206 L CA 0.854 55.655 54.840 -0.064 0.000 0.871 206 L CB -0.727 41.144 42.059 -0.313 0.000 1.036 206 L HN 0.131 nan 8.230 nan 0.000 0.459 207 E N 0.698 120.971 120.200 0.121 0.000 2.065 207 E HA -0.234 4.116 4.350 -0.001 0.000 0.201 207 E C 2.167 178.850 176.600 0.139 0.000 1.016 207 E CA 1.707 58.216 56.400 0.182 0.000 0.818 207 E CB -0.086 29.695 29.700 0.135 0.000 0.749 207 E HN 0.429 nan 8.360 nan 0.000 0.453 208 G N 0.246 109.101 108.800 0.091 0.000 2.446 208 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.217 208 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.217 208 G C 1.319 176.266 174.900 0.080 0.000 1.168 208 G CA 1.148 46.291 45.100 0.072 0.000 0.771 208 G HN 0.272 nan 8.290 nan 0.000 0.551 209 N N 0.114 118.868 118.700 0.091 0.000 2.104 209 N HA -0.097 4.642 4.740 -0.001 0.000 0.190 209 N C 1.904 177.486 175.510 0.120 0.000 1.024 209 N CA 0.968 54.075 53.050 0.096 0.000 0.853 209 N CB -0.379 38.171 38.487 0.104 0.000 1.008 209 N HN 0.271 nan 8.380 nan 0.000 0.424 210 L N 0.774 122.099 121.223 0.171 0.000 2.046 210 L HA -0.041 4.298 4.340 -0.001 0.000 0.208 210 L C 1.671 178.600 176.870 0.099 0.000 1.077 210 L CA 1.360 56.299 54.840 0.165 0.000 0.747 210 L CB -0.496 41.706 42.059 0.238 0.000 0.896 210 L HN 0.150 nan 8.230 nan 0.000 0.432 211 I N -0.328 120.297 120.570 0.091 0.000 2.208 211 I HA -0.328 3.841 4.170 -0.001 0.000 0.245 211 I C 2.437 178.584 176.117 0.049 0.000 1.097 211 I CA 1.508 62.845 61.300 0.062 0.000 1.363 211 I CB -1.227 36.806 38.000 0.056 0.000 1.051 211 I HN 0.370 nan 8.210 nan 0.000 0.413 212 K N 0.898 121.327 120.400 0.049 0.000 2.001 212 K HA -0.097 4.222 4.320 -0.001 0.000 0.208 212 K C 2.286 178.909 176.600 0.039 0.000 1.048 212 K CA 1.543 57.850 56.287 0.034 0.000 0.932 212 K CB -0.255 32.263 32.500 0.030 0.000 0.715 212 K HN 0.282 nan 8.250 nan 0.000 0.437 213 A N 1.571 124.422 122.820 0.052 0.000 1.908 213 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 213 A C 2.128 179.741 177.584 0.048 0.000 1.181 213 A CA 1.418 53.486 52.037 0.052 0.000 0.627 213 A CB -0.663 18.374 19.000 0.063 0.000 0.818 213 A HN 0.196 nan 8.150 nan 0.000 0.445 214 I N -0.573 120.024 120.570 0.045 0.000 2.202 214 I HA -0.197 3.973 4.170 -0.001 0.000 0.242 214 I C 2.774 178.921 176.117 0.051 0.000 1.091 214 I CA 1.125 62.448 61.300 0.038 0.000 1.368 214 I CB -0.806 37.213 38.000 0.031 0.000 1.058 214 I HN 0.408 nan 8.210 nan 0.000 0.410 215 G N 1.425 110.255 108.800 0.050 0.000 2.476 215 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.218 215 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.218 215 G C 1.675 176.632 174.900 0.096 0.000 1.164 215 G CA 0.885 46.020 45.100 0.059 0.000 0.768 215 G HN 0.342 nan 8.290 nan 0.000 0.560 216 I N 0.694 121.309 120.570 0.076 0.000 2.315 216 I HA -0.198 3.971 4.170 -0.001 0.000 0.248 216 I C 3.534 179.742 176.117 0.152 0.000 1.117 216 I CA 1.561 62.929 61.300 0.114 0.000 1.404 216 I CB -0.422 37.618 38.000 0.066 0.000 1.071 216 I HN 0.335 nan 8.210 nan 0.000 0.419 217 M N 0.131 119.789 119.600 0.096 0.000 2.067 217 M HA -0.118 4.362 4.480 -0.001 0.000 0.260 217 M C 2.462 178.805 176.300 0.072 0.000 1.069 217 M CA 2.211 57.553 55.300 0.071 0.000 1.117 217 M CB -1.747 30.878 32.600 0.040 0.000 1.334 217 M HN 0.101 nan 8.290 nan 0.000 0.407 218 V N -0.551 119.410 119.914 0.079 0.000 2.427 218 V HA -0.202 3.918 4.120 -0.001 0.000 0.248 218 V C 2.411 178.555 176.094 0.084 0.000 1.051 218 V CA 2.126 64.465 62.300 0.064 0.000 1.048 218 V CB -1.112 30.748 31.823 0.062 0.000 0.666 218 V HN 0.773 nan 8.190 nan 0.000 0.456 219 F N 1.795 121.747 119.950 0.003 0.000 2.134 219 F HA -0.182 4.344 4.527 -0.001 0.000 0.299 219 F C 2.300 178.101 175.800 0.003 0.000 1.097 219 F CA 1.845 59.847 58.000 0.004 0.000 1.264 219 F CB -0.338 38.666 39.000 0.006 0.000 1.001 219 F HN 0.192 nan 8.300 nan 0.000 0.479 220 N N -0.281 118.438 118.700 0.032 0.000 2.188 220 N HA -0.171 4.568 4.740 -0.001 0.000 0.184 220 N C 2.177 177.617 175.510 -0.116 0.000 1.018 220 N CA 1.283 54.295 53.050 -0.063 0.000 0.858 220 N CB -0.627 37.887 38.487 0.045 0.000 0.989 220 N HN 0.332 nan 8.380 nan 0.000 0.426 221 S N 1.026 116.684 115.700 -0.070 0.000 2.356 221 S HA 0.026 4.496 4.470 -0.001 0.000 0.223 221 S C 1.801 176.337 174.600 -0.107 0.000 1.032 221 S CA 0.621 58.781 58.200 -0.066 0.000 1.005 221 S CB -0.222 62.957 63.200 -0.034 0.000 0.867 221 S HN 0.246 nan 8.310 nan 0.000 0.449 222 L N 1.259 122.393 121.223 -0.149 0.000 2.642 222 L HA 0.035 4.375 4.340 -0.001 0.000 0.236 222 L C 0.440 177.170 176.870 -0.234 0.000 1.169 222 L CA 0.310 55.046 54.840 -0.173 0.000 0.851 222 L CB -0.758 41.198 42.059 -0.172 0.000 0.968 222 L HN 0.354 nan 8.230 nan 0.000 0.453 223 T N 0.000 114.401 114.554 -0.255 0.000 3.816 223 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 223 T CA 0.000 61.964 62.100 -0.227 0.000 1.349 223 T CB 0.000 68.660 68.868 -0.346 0.000 0.612 223 T HN 0.000 nan 8.240 nan 0.000 0.658