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 3hxt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAAAAVSSAK RSLRGELKQR LXXMSAEERL RQSRVLSQKV IAHSEYQKSK DATA SEQUENCE RISIFLSMQD EIETEEIIKD IFQRGKICFI PRYRFQSNHM DMVRIESPEE DATA SEQUENCE ISLLPKTSWN IPQPGEGDVR EEALSTGGLD LIFMPGLGFD KHGNRLGRGK DATA SEQUENCE GYYDAYLKRC LQHQEVKPYT LALAFKEQIC LQVPVNXXDM KVDEVLYED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 A N 0.874 123.692 122.820 -0.004 0.000 1.933 2 A HA 0.183 4.503 4.320 0.001 0.000 0.218 2 A C 2.149 179.730 177.584 -0.005 0.000 1.175 2 A CA 2.754 54.789 52.037 -0.004 0.000 0.628 2 A CB -0.791 18.206 19.000 -0.005 0.000 0.814 2 A HN 0.560 nan 8.150 nan 0.000 0.444 3 A N -0.073 122.745 122.820 -0.005 0.000 1.877 3 A HA 0.139 4.460 4.320 0.001 0.000 0.216 3 A C 2.506 180.087 177.584 -0.005 0.000 1.186 3 A CA 2.126 54.160 52.037 -0.005 0.000 0.620 3 A CB -1.021 17.976 19.000 -0.005 0.000 0.822 3 A HN 1.078 nan 8.150 nan 0.000 0.443 4 A N -0.303 122.515 122.820 -0.004 0.000 1.933 4 A HA 0.196 4.516 4.320 0.001 0.000 0.218 4 A C 2.461 180.042 177.584 -0.004 0.000 1.175 4 A CA 1.951 53.986 52.037 -0.003 0.000 0.628 4 A CB -0.885 18.114 19.000 -0.003 0.000 0.814 4 A HN 1.028 nan 8.150 nan 0.000 0.444 5 A N -0.532 122.285 122.820 -0.004 0.000 1.930 5 A HA 0.042 4.362 4.320 0.001 0.000 0.217 5 A C 2.212 179.793 177.584 -0.005 0.000 1.175 5 A CA 1.662 53.697 52.037 -0.004 0.000 0.627 5 A CB -0.837 18.161 19.000 -0.004 0.000 0.815 5 A HN 0.351 nan 8.150 nan 0.000 0.443 6 V N -0.000 119.910 119.914 -0.006 0.000 2.261 6 V HA -0.241 3.880 4.120 0.001 0.000 0.246 6 V C 2.795 178.884 176.094 -0.008 0.000 1.047 6 V CA 2.365 64.660 62.300 -0.007 0.000 1.015 6 V CB -0.972 30.846 31.823 -0.008 0.000 0.642 6 V HN 0.563 nan 8.190 nan 0.000 0.446 7 S N -0.180 115.516 115.700 -0.007 0.000 2.374 7 S HA -0.273 4.198 4.470 0.001 0.000 0.227 7 S C 2.236 176.833 174.600 -0.006 0.000 1.037 7 S CA 1.946 60.142 58.200 -0.006 0.000 1.024 7 S CB -0.503 62.694 63.200 -0.004 0.000 0.861 7 S HN 0.614 nan 8.310 nan 0.000 0.456 8 S N 1.325 117.022 115.700 -0.005 0.000 2.356 8 S HA -0.103 4.368 4.470 0.001 0.000 0.223 8 S C 2.095 176.692 174.600 -0.005 0.000 1.032 8 S CA 1.277 59.475 58.200 -0.004 0.000 1.005 8 S CB -0.543 62.655 63.200 -0.003 0.000 0.867 8 S HN 0.544 nan 8.310 nan 0.000 0.449 9 A N 1.310 124.126 122.820 -0.006 0.000 1.902 9 A HA -0.112 4.208 4.320 0.001 0.000 0.217 9 A C 2.143 179.721 177.584 -0.011 0.000 1.181 9 A CA 1.730 53.763 52.037 -0.008 0.000 0.623 9 A CB -0.603 18.392 19.000 -0.007 0.000 0.818 9 A HN 0.634 nan 8.150 nan 0.000 0.443 10 K N -0.883 119.509 120.400 -0.013 0.000 2.026 10 K HA -0.161 4.159 4.320 0.001 0.000 0.208 10 K C 2.406 178.996 176.600 -0.016 0.000 1.048 10 K CA 1.486 57.762 56.287 -0.019 0.000 0.929 10 K CB -0.215 32.272 32.500 -0.021 0.000 0.713 10 K HN 0.476 nan 8.250 nan 0.000 0.439 11 R N 0.890 121.385 120.500 -0.009 0.000 2.091 11 R HA -0.132 4.208 4.340 0.001 0.000 0.238 11 R C 2.211 178.509 176.300 -0.005 0.000 1.136 11 R CA 1.875 57.973 56.100 -0.004 0.000 0.959 11 R CB -0.111 30.188 30.300 -0.001 0.000 0.856 11 R HN 0.049 nan 8.270 nan 0.000 0.437 12 S N 1.050 116.746 115.700 -0.006 0.000 2.348 12 S HA -0.147 4.323 4.470 0.001 0.000 0.221 12 S C 1.733 176.328 174.600 -0.007 0.000 1.033 12 S CA 1.158 59.355 58.200 -0.005 0.000 1.010 12 S CB -0.364 62.833 63.200 -0.005 0.000 0.891 12 S HN 0.270 nan 8.310 nan 0.000 0.442 13 L N 2.248 123.464 121.223 -0.012 0.000 2.042 13 L HA -0.060 4.280 4.340 0.001 0.000 0.210 13 L C 2.218 179.077 176.870 -0.019 0.000 1.076 13 L CA 1.691 56.521 54.840 -0.017 0.000 0.749 13 L CB -0.678 41.366 42.059 -0.024 0.000 0.893 13 L HN 0.159 nan 8.230 nan 0.000 0.432 14 R N -0.761 119.728 120.500 -0.019 0.000 2.096 14 R HA -0.158 4.182 4.340 0.001 0.000 0.240 14 R C 2.188 178.487 176.300 -0.002 0.000 1.139 14 R CA 1.342 57.434 56.100 -0.015 0.000 0.952 14 R CB -1.064 29.231 30.300 -0.008 0.000 0.854 14 R HN 0.593 nan 8.270 nan 0.000 0.436 15 G N 0.823 109.623 108.800 -0.000 0.000 2.459 15 G HA2 -0.332 3.628 3.960 0.001 0.000 0.217 15 G HA3 -0.332 3.628 3.960 0.001 0.000 0.217 15 G C 1.257 176.158 174.900 0.002 0.000 1.183 15 G CA 0.809 45.910 45.100 0.003 0.000 0.776 15 G HN 0.415 nan 8.290 nan 0.000 0.552 16 E N -0.071 120.128 120.200 -0.002 0.000 2.085 16 E HA -0.104 4.246 4.350 0.001 0.000 0.194 16 E C 2.545 179.145 176.600 0.000 0.000 0.994 16 E CA 0.771 57.170 56.400 -0.002 0.000 0.801 16 E CB -0.185 29.512 29.700 -0.004 0.000 0.743 16 E HN 0.470 nan 8.360 nan 0.000 0.453 17 L N 0.466 121.689 121.223 -0.001 0.000 2.044 17 L HA -0.148 4.193 4.340 0.001 0.000 0.205 17 L C 2.642 179.523 176.870 0.018 0.000 1.075 17 L CA 1.174 56.018 54.840 0.006 0.000 0.747 17 L CB -0.241 41.814 42.059 -0.007 0.000 0.903 17 L HN 0.026 nan 8.230 nan 0.000 0.435 18 K N -0.284 120.127 120.400 0.017 0.000 2.211 18 K HA -0.202 4.119 4.320 0.001 0.000 0.203 18 K C 2.425 179.036 176.600 0.019 0.000 1.050 18 K CA 1.449 57.753 56.287 0.027 0.000 0.945 18 K CB -0.236 32.283 32.500 0.030 0.000 0.732 18 K HN 0.426 nan 8.250 nan 0.000 0.451 19 Q N 1.730 121.536 119.800 0.010 0.000 2.020 19 Q HA -0.177 4.163 4.340 0.001 0.000 0.202 19 Q C 2.011 178.010 176.000 -0.002 0.000 0.982 19 Q CA 1.616 57.421 55.803 0.003 0.000 0.838 19 Q CB -0.636 28.102 28.738 0.000 0.000 0.899 19 Q HN 0.359 nan 8.270 nan 0.000 0.423 20 R N -0.572 119.927 120.500 -0.001 0.000 2.091 20 R HA 0.046 4.386 4.340 0.001 0.000 0.238 20 R C 1.305 177.592 176.300 -0.022 0.000 1.136 20 R CA 0.733 56.828 56.100 -0.009 0.000 0.959 20 R CB -0.749 29.552 30.300 0.001 0.000 0.856 20 R HN 0.482 nan 8.270 nan 0.000 0.437 25 S N 1.443 117.090 115.700 -0.088 0.000 2.617 25 S HA 0.790 5.260 4.470 0.001 0.000 0.269 25 S C 1.385 175.950 174.600 -0.058 0.000 1.292 25 S CA 0.237 58.402 58.200 -0.057 0.000 1.010 25 S CB 1.310 64.485 63.200 -0.040 0.000 0.944 25 S HN 2.516 nan 8.310 nan 0.000 0.536 26 A N 1.493 124.295 122.820 -0.029 0.000 1.908 26 A HA -0.153 4.167 4.320 0.001 0.000 0.218 26 A C 2.163 179.744 177.584 -0.004 0.000 1.181 26 A CA 1.701 53.732 52.037 -0.010 0.000 0.627 26 A CB -1.227 17.775 19.000 0.004 0.000 0.818 26 A HN 1.034 nan 8.150 nan 0.000 0.445 27 E N -0.342 119.853 120.200 -0.008 0.000 2.106 27 E HA -0.238 4.113 4.350 0.001 0.000 0.192 27 E C 1.814 178.412 176.600 -0.002 0.000 0.984 27 E CA 1.339 57.739 56.400 0.000 0.000 0.806 27 E CB -0.349 29.350 29.700 -0.001 0.000 0.750 27 E HN 0.583 nan 8.360 nan 0.000 0.458 28 E N 1.697 121.881 120.200 -0.026 0.000 2.110 28 E HA -0.155 4.196 4.350 0.001 0.000 0.193 28 E C 2.137 178.712 176.600 -0.043 0.000 0.988 28 E CA 1.320 57.696 56.400 -0.039 0.000 0.804 28 E CB -0.030 29.625 29.700 -0.075 0.000 0.745 28 E HN 0.238 nan 8.360 nan 0.000 0.458 29 R N -0.156 120.296 120.500 -0.080 0.000 2.083 29 R HA -0.101 4.240 4.340 0.001 0.000 0.237 29 R C 2.578 178.978 176.300 0.166 0.000 1.137 29 R CA 1.639 57.731 56.100 -0.014 0.000 0.951 29 R CB -0.531 29.764 30.300 -0.008 0.000 0.851 29 R HN 0.273 nan 8.270 nan 0.000 0.434 30 L N 0.083 121.361 121.223 0.092 0.000 2.046 30 L HA -0.182 4.158 4.340 0.001 0.000 0.208 30 L C 2.837 179.754 176.870 0.077 0.000 1.077 30 L CA 1.259 56.149 54.840 0.083 0.000 0.747 30 L CB -0.465 41.623 42.059 0.048 0.000 0.896 30 L HN 0.226 nan 8.230 nan 0.000 0.432 31 R N 0.103 120.641 120.500 0.063 0.000 2.094 31 R HA -0.258 4.082 4.340 0.001 0.000 0.239 31 R C 2.317 178.667 176.300 0.083 0.000 1.137 31 R CA 2.102 58.236 56.100 0.056 0.000 0.943 31 R CB -0.195 30.129 30.300 0.040 0.000 0.850 31 R HN 0.379 nan 8.270 nan 0.000 0.433 32 Q N -0.577 119.305 119.800 0.137 0.000 2.172 32 Q HA -0.051 4.289 4.340 0.001 0.000 0.200 32 Q C 2.006 178.105 176.000 0.165 0.000 0.964 32 Q CA 1.568 57.486 55.803 0.192 0.000 0.855 32 Q CB 0.259 29.198 28.738 0.336 0.000 0.918 32 Q HN 0.319 nan 8.270 nan 0.000 0.444 33 S N 0.285 116.089 115.700 0.174 0.000 2.382 33 S HA -0.138 4.332 4.470 0.001 0.000 0.228 33 S C 1.693 176.301 174.600 0.012 0.000 1.027 33 S CA 1.049 59.291 58.200 0.070 0.000 0.991 33 S CB -0.124 63.125 63.200 0.081 0.000 0.823 33 S HN 0.348 nan 8.310 nan 0.000 0.469 34 R N 0.491 121.007 120.500 0.027 0.000 2.096 34 R HA -0.032 4.308 4.340 0.001 0.000 0.235 34 R C 2.210 178.508 176.300 -0.003 0.000 1.127 34 R CA 1.179 57.281 56.100 0.003 0.000 0.968 34 R CB -0.604 29.704 30.300 0.012 0.000 0.861 34 R HN 0.247 nan 8.270 nan 0.000 0.440 35 V N 1.104 121.027 119.914 0.016 0.000 2.295 35 V HA -0.228 3.892 4.120 0.001 0.000 0.246 35 V C 2.102 178.190 176.094 -0.010 0.000 1.049 35 V CA 1.556 63.863 62.300 0.011 0.000 1.024 35 V CB -0.358 31.485 31.823 0.034 0.000 0.648 35 V HN 0.180 nan 8.190 nan 0.000 0.447 36 L N -0.081 121.133 121.223 -0.015 0.000 2.093 36 L HA -0.095 4.246 4.340 0.001 0.000 0.208 36 L C 2.607 179.424 176.870 -0.089 0.000 1.085 36 L CA 1.785 56.596 54.840 -0.047 0.000 0.755 36 L CB -0.795 41.229 42.059 -0.059 0.000 0.904 36 L HN 0.252 nan 8.230 nan 0.000 0.435 37 S N -1.010 114.628 115.700 -0.102 0.000 2.359 37 S HA -0.215 4.255 4.470 0.001 0.000 0.224 37 S C 1.914 176.442 174.600 -0.121 0.000 1.035 37 S CA 0.994 59.107 58.200 -0.146 0.000 1.018 37 S CB -0.250 62.876 63.200 -0.124 0.000 0.876 37 S HN 0.437 nan 8.310 nan 0.000 0.448 38 Q N 1.354 121.113 119.800 -0.069 0.000 2.050 38 Q HA -0.041 4.299 4.340 0.001 0.000 0.202 38 Q C 2.102 178.081 176.000 -0.035 0.000 0.980 38 Q CA 1.310 57.087 55.803 -0.044 0.000 0.840 38 Q CB -0.432 28.292 28.738 -0.023 0.000 0.898 38 Q HN 0.549 nan 8.270 nan 0.000 0.424 39 K N -0.041 120.341 120.400 -0.031 0.000 2.063 39 K HA -0.096 4.224 4.320 0.001 0.000 0.208 39 K C 2.221 178.832 176.600 0.019 0.000 1.048 39 K CA 1.265 57.551 56.287 -0.003 0.000 0.928 39 K CB -0.120 32.374 32.500 -0.009 0.000 0.713 39 K HN -0.015 nan 8.250 nan 0.000 0.442 40 V N 1.732 121.607 119.914 -0.064 0.000 2.270 40 V HA -0.234 3.886 4.120 0.001 0.000 0.245 40 V C 2.148 178.113 176.094 -0.215 0.000 1.043 40 V CA 1.401 63.615 62.300 -0.144 0.000 1.014 40 V CB -0.361 31.297 31.823 -0.274 0.000 0.645 40 V HN 0.256 nan 8.190 nan 0.000 0.447 41 I N 0.800 121.235 120.570 -0.225 0.000 2.423 41 I HA -0.175 3.996 4.170 0.001 0.000 0.254 41 I C 2.381 178.563 176.117 0.108 0.000 1.151 41 I CA 1.841 63.092 61.300 -0.082 0.000 1.421 41 I CB -1.663 36.312 38.000 -0.042 0.000 1.079 41 I HN 0.326 nan 8.210 nan 0.000 0.431 42 A N -1.109 121.755 122.820 0.073 0.000 2.218 42 A HA -0.063 4.257 4.320 0.001 0.000 0.209 42 A C 1.173 178.818 177.584 0.102 0.000 1.168 42 A CA 0.072 52.155 52.037 0.077 0.000 0.804 42 A CB -0.706 18.313 19.000 0.033 0.000 0.834 42 A HN 0.381 nan 8.150 nan 0.000 0.482 43 H N 0.524 119.634 119.070 0.066 0.000 2.646 43 H HA 0.259 4.816 4.556 0.000 0.000 0.325 43 H C 0.803 176.168 175.328 0.062 0.000 1.075 43 H CA 0.483 56.564 56.048 0.056 0.000 1.421 43 H CB 1.335 31.136 29.762 0.064 0.000 1.461 43 H HN 0.248 nan 8.280 nan 0.000 0.525 44 S N 3.936 119.517 115.700 -0.199 0.000 2.356 44 S HA -0.143 4.328 4.470 0.001 0.000 0.223 44 S C 1.760 176.335 174.600 -0.042 0.000 1.032 44 S CA 0.940 59.068 58.200 -0.119 0.000 1.005 44 S CB 0.171 63.242 63.200 -0.214 0.000 0.867 44 S HN 0.679 nan 8.310 nan 0.000 0.449 45 E N 0.517 120.720 120.200 0.004 0.000 2.077 45 E HA -0.122 4.228 4.350 0.001 0.000 0.193 45 E C 1.808 178.406 176.600 -0.003 0.000 0.989 45 E CA 0.974 57.305 56.400 -0.115 0.000 0.800 45 E CB -0.436 28.969 29.700 -0.493 0.000 0.746 45 E HN 0.727 nan 8.360 nan 0.000 0.452 46 Y N 1.987 122.324 120.300 0.062 0.000 2.145 46 Y HA -0.204 4.347 4.550 0.001 0.000 0.286 46 Y C 2.322 178.237 175.900 0.025 0.000 1.145 46 Y CA 1.958 60.072 58.100 0.024 0.000 1.148 46 Y CB -0.216 38.299 38.460 0.091 0.000 0.981 46 Y HN 0.013 nan 8.280 nan 0.000 0.507 47 Q N 0.165 119.948 119.800 -0.027 0.000 2.135 47 Q HA -0.215 4.125 4.340 0.001 0.000 0.204 47 Q C 2.021 177.917 176.000 -0.174 0.000 0.981 47 Q CA 2.006 57.735 55.803 -0.123 0.000 0.856 47 Q CB -0.147 28.603 28.738 0.019 0.000 0.902 47 Q HN 0.508 nan 8.270 nan 0.000 0.425 48 K N 0.642 120.963 120.400 -0.132 0.000 2.305 48 K HA 0.017 4.338 4.320 0.001 0.000 0.199 48 K C 0.832 177.355 176.600 -0.129 0.000 1.047 48 K CA 0.286 56.504 56.287 -0.115 0.000 0.976 48 K CB 0.260 32.704 32.500 -0.093 0.000 0.765 48 K HN 0.101 nan 8.250 nan 0.000 0.474 49 S N 0.971 116.569 115.700 -0.170 0.000 2.562 49 S HA 0.080 4.550 4.470 0.001 0.000 0.281 49 S C 0.555 175.077 174.600 -0.130 0.000 1.333 49 S CA -0.261 57.857 58.200 -0.138 0.000 1.052 49 S CB 1.300 64.414 63.200 -0.143 0.000 0.884 49 S HN 0.121 nan 8.310 nan 0.000 0.506 50 K N 1.732 122.091 120.400 -0.068 0.000 2.329 50 K HA 0.189 4.509 4.320 0.001 0.000 0.198 50 K C 0.181 176.779 176.600 -0.003 0.000 1.085 50 K CA 0.344 56.604 56.287 -0.045 0.000 0.961 50 K CB 0.266 32.754 32.500 -0.021 0.000 0.971 50 K HN 0.549 nan 8.250 nan 0.000 0.502 51 R N 1.020 121.541 120.500 0.035 0.000 2.435 51 R HA 0.441 4.782 4.340 0.001 0.000 0.308 51 R C -1.323 175.057 176.300 0.132 0.000 0.975 51 R CA -0.296 55.885 56.100 0.135 0.000 0.867 51 R CB 1.835 32.223 30.300 0.146 0.000 1.171 51 R HN 0.016 nan 8.270 nan 0.000 0.470 52 I N 1.150 121.841 120.570 0.202 0.000 2.509 52 I HA 0.316 4.487 4.170 0.001 0.000 0.293 52 I C -0.740 175.543 176.117 0.277 0.000 1.020 52 I CA -0.400 61.008 61.300 0.180 0.000 1.088 52 I CB 2.148 40.230 38.000 0.137 0.000 1.267 52 I HN 0.500 nan 8.210 nan 0.000 0.430 53 S N 7.761 123.601 115.700 0.235 0.000 2.437 53 S HA 0.666 5.136 4.470 0.001 0.000 0.305 53 S C -0.869 173.925 174.600 0.325 0.000 1.109 53 S CA -0.517 57.827 58.200 0.241 0.000 1.099 53 S CB 0.786 64.078 63.200 0.154 0.000 1.004 53 S HN 0.556 nan 8.310 nan 0.000 0.475 54 I N 5.206 125.918 120.570 0.237 0.000 2.686 54 I HA 0.615 4.785 4.170 0.001 0.000 0.295 54 I C -1.035 175.127 176.117 0.075 0.000 1.114 54 I CA -1.464 59.916 61.300 0.134 0.000 1.038 54 I CB 1.509 39.457 38.000 -0.088 0.000 1.238 54 I HN 0.746 nan 8.210 nan 0.000 0.420 55 F N 6.058 126.052 119.950 0.074 0.000 2.378 55 F HA 0.669 5.196 4.527 0.000 0.000 0.325 55 F C -1.284 174.530 175.800 0.022 0.000 1.097 55 F CA -0.949 57.090 58.000 0.065 0.000 1.079 55 F CB 0.423 39.482 39.000 0.099 0.000 1.240 55 F HN 0.100 nan 8.300 nan 0.000 0.519 56 L N 2.809 124.177 121.223 0.241 0.000 2.264 56 L HA 0.346 4.687 4.340 0.001 0.000 0.289 56 L C -0.079 176.955 176.870 0.272 0.000 1.044 56 L CA -0.692 54.239 54.840 0.152 0.000 0.807 56 L CB 1.306 43.440 42.059 0.126 0.000 1.192 56 L HN 0.735 nan 8.230 nan 0.000 0.425 57 S N 4.213 120.037 115.700 0.207 0.000 2.549 57 S HA 0.397 4.868 4.470 0.001 0.000 0.279 57 S C 0.272 174.999 174.600 0.212 0.000 1.321 57 S CA -0.481 57.884 58.200 0.276 0.000 1.054 57 S CB 0.834 64.145 63.200 0.184 0.000 0.899 57 S HN 0.451 nan 8.310 nan 0.000 0.497 58 M N 2.421 122.147 119.600 0.210 0.000 2.219 58 M HA 0.220 4.700 4.480 0.001 0.000 0.280 58 M C 1.246 177.655 176.300 0.181 0.000 1.189 58 M CA -0.658 54.752 55.300 0.184 0.000 1.010 58 M CB 0.181 32.890 32.600 0.182 0.000 1.422 58 M HN 0.505 nan 8.290 nan 0.000 0.504 59 Q N 0.999 120.897 119.800 0.163 0.000 2.378 59 Q HA -0.083 4.258 4.340 0.001 0.000 0.205 59 Q C 0.488 176.600 176.000 0.187 0.000 0.954 59 Q CA 1.041 56.935 55.803 0.152 0.000 0.901 59 Q CB -0.317 28.486 28.738 0.107 0.000 0.981 59 Q HN 0.665 nan 8.270 nan 0.000 0.483 60 D N -0.653 119.869 120.400 0.203 0.000 2.427 60 D HA 0.089 4.729 4.640 0.001 0.000 0.224 60 D C -0.250 176.269 176.300 0.365 0.000 1.157 60 D CA -0.051 54.099 54.000 0.250 0.000 0.828 60 D CB 0.072 40.973 40.800 0.169 0.000 0.974 60 D HN 0.042 nan 8.370 nan 0.000 0.498 61 E N 0.118 120.521 120.200 0.340 0.000 2.288 61 E HA 0.307 4.657 4.350 0.001 0.000 0.268 61 E C 0.012 176.659 176.600 0.078 0.000 0.885 61 E CA -1.137 55.367 56.400 0.173 0.000 0.767 61 E CB 2.193 31.986 29.700 0.154 0.000 1.220 61 E HN -0.063 nan 8.360 nan 0.000 0.427 62 I N 2.361 122.692 120.570 -0.398 0.000 2.906 62 I HA -0.135 4.036 4.170 0.001 0.000 0.302 62 I C 0.661 176.775 176.117 -0.004 0.000 1.220 62 I CA 0.692 61.799 61.300 -0.322 0.000 1.441 62 I CB -0.312 37.487 38.000 -0.335 0.000 1.336 62 I HN 0.603 nan 8.210 nan 0.000 0.565 63 E N 5.018 125.234 120.200 0.027 0.000 2.217 63 E HA 0.056 4.406 4.350 0.001 0.000 0.279 63 E C 0.920 177.448 176.600 -0.119 0.000 1.068 63 E CA -0.083 56.320 56.400 0.005 0.000 0.882 63 E CB 0.610 30.336 29.700 0.044 0.000 1.039 63 E HN 0.626 nan 8.360 nan 0.000 0.418 64 T N 0.590 115.020 114.554 -0.207 0.000 3.107 64 T HA 0.026 4.376 4.350 0.001 0.000 0.249 64 T C 1.332 175.890 174.700 -0.237 0.000 1.096 64 T CA 0.374 62.259 62.100 -0.359 0.000 1.012 64 T CB 0.006 68.493 68.868 -0.635 0.000 0.977 64 T HN 0.597 nan 8.240 nan 0.000 0.527 65 E N 1.777 121.900 120.200 -0.128 0.000 2.070 65 E HA -0.293 4.057 4.350 0.001 0.000 0.197 65 E C 2.122 178.680 176.600 -0.071 0.000 1.004 65 E CA 1.599 57.955 56.400 -0.073 0.000 0.805 65 E CB -0.186 29.494 29.700 -0.033 0.000 0.744 65 E HN 0.745 nan 8.360 nan 0.000 0.451 66 E N 0.087 120.236 120.200 -0.084 0.000 2.077 66 E HA -0.192 4.158 4.350 0.001 0.000 0.193 66 E C 2.196 178.737 176.600 -0.097 0.000 0.989 66 E CA 1.314 57.670 56.400 -0.072 0.000 0.800 66 E CB -0.107 29.551 29.700 -0.070 0.000 0.746 66 E HN 0.397 nan 8.360 nan 0.000 0.452 67 I N 0.815 121.274 120.570 -0.185 0.000 2.226 67 I HA -0.283 3.887 4.170 0.001 0.000 0.245 67 I C 2.365 178.400 176.117 -0.136 0.000 1.100 67 I CA 0.900 62.052 61.300 -0.247 0.000 1.374 67 I CB -0.239 37.466 38.000 -0.491 0.000 1.057 67 I HN 0.182 nan 8.210 nan 0.000 0.413 68 I N 0.758 121.253 120.570 -0.125 0.000 2.208 68 I HA -0.333 3.838 4.170 0.001 0.000 0.245 68 I C 2.538 178.746 176.117 0.153 0.000 1.097 68 I CA 1.583 62.881 61.300 -0.003 0.000 1.363 68 I CB -0.463 37.556 38.000 0.032 0.000 1.051 68 I HN 0.182 nan 8.210 nan 0.000 0.413 69 K N 0.328 120.793 120.400 0.108 0.000 2.063 69 K HA -0.268 4.053 4.320 0.001 0.000 0.208 69 K C 1.760 178.446 176.600 0.144 0.000 1.048 69 K CA 2.204 58.573 56.287 0.137 0.000 0.928 69 K CB -0.307 32.228 32.500 0.058 0.000 0.713 69 K HN 0.315 nan 8.250 nan 0.000 0.442 70 D N 0.605 121.059 120.400 0.091 0.000 2.149 70 D HA -0.070 4.570 4.640 0.001 0.000 0.201 70 D C 1.807 178.190 176.300 0.140 0.000 0.972 70 D CA 0.677 54.745 54.000 0.114 0.000 0.835 70 D CB 0.103 40.966 40.800 0.105 0.000 0.966 70 D HN 0.073 nan 8.370 nan 0.000 0.476 71 I N -0.250 120.383 120.570 0.104 0.000 2.151 71 I HA -0.302 3.868 4.170 0.001 0.000 0.243 71 I C 1.638 177.656 176.117 -0.165 0.000 1.080 71 I CA 0.999 62.272 61.300 -0.046 0.000 1.339 71 I CB -0.259 37.620 38.000 -0.202 0.000 1.039 71 I HN 0.089 nan 8.210 nan 0.000 0.409 72 F N 0.550 120.514 119.950 0.022 0.000 2.259 72 F HA -0.164 4.363 4.527 0.000 0.000 0.298 72 F C 2.649 178.449 175.800 0.000 0.000 1.088 72 F CA 1.117 59.115 58.000 -0.003 0.000 1.358 72 F CB -0.642 38.349 39.000 -0.016 0.000 1.040 72 F HN 0.071 nan 8.300 nan 0.000 0.505 73 Q N -0.064 119.840 119.800 0.173 0.000 2.124 73 Q HA -0.148 4.192 4.340 0.001 0.000 0.202 73 Q C 1.775 177.811 176.000 0.061 0.000 0.977 73 Q CA 1.192 57.056 55.803 0.101 0.000 0.850 73 Q CB -0.222 28.567 28.738 0.085 0.000 0.901 73 Q HN 0.391 nan 8.270 nan 0.000 0.429 74 R N -0.348 120.175 120.500 0.039 0.000 2.320 74 R HA 0.075 4.416 4.340 0.001 0.000 0.211 74 R C 0.778 177.062 176.300 -0.028 0.000 0.931 74 R CA 0.430 56.526 56.100 -0.007 0.000 1.071 74 R CB 0.206 30.479 30.300 -0.045 0.000 1.025 74 R HN 0.314 nan 8.270 nan 0.000 0.495 75 G N 2.243 111.044 108.800 0.001 0.000 2.258 75 G HA2 -0.346 3.614 3.960 0.001 0.000 0.274 75 G HA3 -0.346 3.614 3.960 0.001 0.000 0.274 75 G C -0.199 174.674 174.900 -0.045 0.000 1.021 75 G CA 0.386 45.487 45.100 0.002 0.000 0.798 75 G HN 0.306 nan 8.290 nan 0.000 0.507 76 K N -0.334 120.000 120.400 -0.110 0.000 2.202 76 K HA 0.455 4.775 4.320 0.001 0.000 0.264 76 K C 0.870 177.368 176.600 -0.170 0.000 1.010 76 K CA -0.714 55.489 56.287 -0.140 0.000 0.940 76 K CB 0.929 33.322 32.500 -0.179 0.000 0.983 76 K HN 0.101 nan 8.250 nan 0.000 0.475 77 I N 1.952 122.460 120.570 -0.104 0.000 2.337 77 I HA 0.036 4.206 4.170 0.001 0.000 0.291 77 I C 0.261 176.241 176.117 -0.228 0.000 1.046 77 I CA -0.467 60.746 61.300 -0.145 0.000 1.324 77 I CB 0.209 38.206 38.000 -0.005 0.000 1.409 77 I HN 0.591 nan 8.210 nan 0.000 0.494 78 C N 8.231 127.267 119.300 -0.439 0.000 2.329 78 C HA 0.682 5.142 4.460 0.001 0.000 0.329 78 C C -0.334 174.380 174.990 -0.460 0.000 1.275 78 C CA -0.357 58.432 59.018 -0.380 0.000 1.726 78 C CB -0.351 27.012 27.740 -0.628 0.000 2.291 78 C HN 0.580 nan 8.230 nan 0.000 0.514 79 F N 6.156 126.090 119.950 -0.026 0.000 2.551 79 F HA 0.686 5.213 4.527 0.000 0.000 0.316 79 F C 0.356 176.139 175.800 -0.028 0.000 1.089 79 F CA -0.763 57.225 58.000 -0.019 0.000 0.915 79 F CB 1.305 40.286 39.000 -0.031 0.000 1.186 79 F HN 0.581 nan 8.300 nan 0.000 0.456 80 I N -0.269 120.374 120.570 0.121 0.000 2.846 80 I HA 0.743 4.914 4.170 0.001 0.000 0.307 80 I C -2.982 173.077 176.117 -0.096 0.000 1.053 80 I CA -3.081 58.239 61.300 0.033 0.000 1.050 80 I CB 2.114 40.135 38.000 0.035 0.000 1.239 80 I HN 0.199 nan 8.210 nan 0.000 0.439 81 P HA 0.175 nan 4.420 nan 0.000 0.268 81 P C -1.255 175.754 177.300 -0.485 0.000 1.204 81 P CA -0.171 62.613 63.100 -0.528 0.000 0.768 81 P CB 0.437 31.717 31.700 -0.700 0.000 0.842 82 R N 3.574 123.726 120.500 -0.580 0.000 2.468 82 R HA 0.325 4.666 4.340 0.001 0.000 0.302 82 R C -1.058 174.910 176.300 -0.552 0.000 1.041 82 R CA -0.592 55.268 56.100 -0.400 0.000 0.899 82 R CB 0.340 30.521 30.300 -0.199 0.000 1.167 82 R HN 0.397 nan 8.270 nan 0.000 0.483 83 Y N 2.017 122.002 120.300 -0.526 0.000 2.310 83 Y HA 0.373 4.923 4.550 0.000 0.000 0.326 83 Y C 0.710 176.214 175.900 -0.660 0.000 1.151 83 Y CA -0.614 56.988 58.100 -0.830 0.000 1.195 83 Y CB 1.023 38.615 38.460 -1.447 0.000 1.210 83 Y HN 0.162 nan 8.280 nan 0.000 0.483 84 R N 3.335 123.715 120.500 -0.200 0.000 2.215 84 R HA 0.160 4.501 4.340 0.001 0.000 0.337 84 R C -0.164 176.177 176.300 0.069 0.000 1.010 84 R CA -0.260 55.844 56.100 0.007 0.000 0.871 84 R CB 0.091 30.509 30.300 0.197 0.000 1.134 84 R HN 0.777 nan 8.270 nan 0.000 0.477 85 F N 1.164 121.262 119.950 0.248 0.000 2.365 85 F HA -0.115 4.413 4.527 0.000 0.000 0.300 85 F C 2.042 177.971 175.800 0.215 0.000 1.090 85 F CA 0.826 58.984 58.000 0.264 0.000 1.408 85 F CB 0.084 39.212 39.000 0.214 0.000 1.060 85 F HN 0.387 nan 8.300 nan 0.000 0.534 86 Q N 0.103 120.085 119.800 0.304 0.000 2.291 86 Q HA -0.054 4.286 4.340 0.001 0.000 0.206 86 Q C 1.090 177.182 176.000 0.153 0.000 0.976 86 Q CA 1.113 57.035 55.803 0.199 0.000 0.875 86 Q CB -0.096 28.734 28.738 0.153 0.000 0.927 86 Q HN 0.472 nan 8.270 nan 0.000 0.450 87 S N -0.829 114.970 115.700 0.165 0.000 2.973 87 S HA 0.281 4.752 4.470 0.001 0.000 0.317 87 S C -0.242 174.354 174.600 -0.007 0.000 1.196 87 S CA -0.480 57.770 58.200 0.084 0.000 0.894 87 S CB 0.173 63.424 63.200 0.086 0.000 1.292 87 S HN 0.192 nan 8.310 nan 0.000 0.614 88 N N 0.476 119.109 118.700 -0.111 0.000 2.327 88 N HA 0.153 4.894 4.740 0.001 0.000 0.231 88 N C -0.416 175.102 175.510 0.014 0.000 1.130 88 N CA -0.167 52.636 53.050 -0.411 0.000 0.845 88 N CB -0.806 37.466 38.487 -0.359 0.000 1.073 88 N HN 0.741 nan 8.380 nan 0.000 0.496 89 H N 1.509 120.672 119.070 0.156 0.000 2.527 89 H HA 0.492 5.048 4.556 0.001 0.000 0.321 89 H C -0.014 175.455 175.328 0.235 0.000 1.087 89 H CA -0.590 55.571 56.048 0.187 0.000 1.337 89 H CB 0.727 30.546 29.762 0.095 0.000 1.440 89 H HN 0.324 nan 8.280 nan 0.000 0.490 90 M N 2.933 122.251 119.600 -0.470 0.000 2.550 90 M HA 0.539 5.020 4.480 0.001 0.000 0.292 90 M C -1.772 174.083 176.300 -0.741 0.000 1.221 90 M CA -0.929 53.967 55.300 -0.674 0.000 0.873 90 M CB 2.858 35.030 32.600 -0.713 0.000 1.727 90 M HN 0.333 nan 8.290 nan 0.000 0.459 91 D N 2.521 122.559 120.400 -0.603 0.000 2.374 91 D HA 0.575 5.215 4.640 0.001 0.000 0.239 91 D C -0.849 175.174 176.300 -0.462 0.000 0.991 91 D CA -0.344 53.448 54.000 -0.347 0.000 0.960 91 D CB 2.053 42.761 40.800 -0.154 0.000 1.284 91 D HN 0.578 nan 8.370 nan 0.000 0.512 92 M N 1.559 120.952 119.600 -0.344 0.000 2.149 92 M HA 0.282 4.762 4.480 0.001 0.000 0.342 92 M C -0.356 175.966 176.300 0.036 0.000 1.068 92 M CA -0.986 54.161 55.300 -0.254 0.000 0.991 92 M CB 1.049 33.459 32.600 -0.318 0.000 1.596 92 M HN 0.178 nan 8.290 nan 0.000 0.439 93 V N 1.823 121.806 119.914 0.114 0.000 2.581 93 V HA 0.651 4.772 4.120 0.001 0.000 0.303 93 V C -0.033 176.190 176.094 0.215 0.000 1.041 93 V CA -1.138 61.279 62.300 0.196 0.000 0.907 93 V CB 1.984 33.839 31.823 0.054 0.000 0.994 93 V HN 0.937 nan 8.190 nan 0.000 0.442 94 R N 3.331 123.903 120.500 0.120 0.000 2.401 94 R HA 0.581 4.922 4.340 0.001 0.000 0.299 94 R C -0.295 175.929 176.300 -0.126 0.000 1.064 94 R CA -0.251 55.675 56.100 -0.290 0.000 1.000 94 R CB 0.470 30.538 30.300 -0.387 0.000 0.973 94 R HN 0.925 nan 8.270 nan 0.000 0.438 95 I N 0.536 121.045 120.570 -0.102 0.000 2.648 95 I HA 0.364 4.535 4.170 0.001 0.000 0.304 95 I C 0.204 176.378 176.117 0.096 0.000 1.009 95 I CA -0.652 60.659 61.300 0.019 0.000 1.114 95 I CB 2.264 40.315 38.000 0.084 0.000 1.293 95 I HN 0.550 nan 8.210 nan 0.000 0.449 96 E N 2.522 122.724 120.200 0.002 0.000 2.473 96 E HA 0.142 4.492 4.350 0.001 0.000 0.204 96 E C -0.053 176.348 176.600 -0.331 0.000 0.994 96 E CA 0.286 56.669 56.400 -0.029 0.000 0.945 96 E CB 0.691 30.358 29.700 -0.056 0.000 0.990 96 E HN 0.819 nan 8.360 nan 0.000 0.493 97 S N -0.745 114.555 115.700 -0.666 0.000 2.567 97 S HA 0.304 4.774 4.470 0.001 0.000 0.270 97 S C -2.720 171.345 174.600 -0.893 0.000 1.152 97 S CA -1.093 56.422 58.200 -1.142 0.000 0.835 97 S CB 2.051 64.936 63.200 -0.526 0.000 1.115 97 S HN -0.336 nan 8.310 nan 0.000 0.459 98 P HA 0.024 nan 4.420 nan 0.000 0.218 98 P C 0.868 178.076 177.300 -0.153 0.000 1.149 98 P CA 1.242 64.203 63.100 -0.232 0.000 0.817 98 P CB -0.002 31.636 31.700 -0.104 0.000 0.785 99 E N -0.286 119.804 120.200 -0.182 0.000 2.204 99 E HA -0.181 4.169 4.350 0.001 0.000 0.194 99 E C 1.972 178.518 176.600 -0.091 0.000 0.989 99 E CA 0.766 57.099 56.400 -0.112 0.000 0.824 99 E CB -0.685 28.950 29.700 -0.108 0.000 0.756 99 E HN 0.417 nan 8.360 nan 0.000 0.477 100 E N 0.637 120.766 120.200 -0.118 0.000 2.118 100 E HA -0.226 4.124 4.350 0.001 0.000 0.195 100 E C 1.835 178.412 176.600 -0.039 0.000 0.992 100 E CA 1.062 57.416 56.400 -0.077 0.000 0.804 100 E CB -0.127 29.519 29.700 -0.089 0.000 0.741 100 E HN 0.298 nan 8.360 nan 0.000 0.458 101 I N 0.740 121.290 120.570 -0.032 0.000 2.248 101 I HA -0.282 3.889 4.170 0.001 0.000 0.248 101 I C 2.348 178.469 176.117 0.006 0.000 1.107 101 I CA 1.062 62.363 61.300 0.001 0.000 1.373 101 I CB -0.203 37.806 38.000 0.015 0.000 1.055 101 I HN 0.058 nan 8.210 nan 0.000 0.418 102 S N 0.614 116.310 115.700 -0.006 0.000 2.447 102 S HA -0.012 4.458 4.470 0.001 0.000 0.233 102 S C 1.769 176.371 174.600 0.003 0.000 1.006 102 S CA 0.949 59.149 58.200 0.000 0.000 0.957 102 S CB -0.138 63.057 63.200 -0.009 0.000 0.773 102 S HN 0.408 nan 8.310 nan 0.000 0.507 103 L N 0.618 121.840 121.223 -0.002 0.000 2.554 103 L HA 0.275 4.615 4.340 0.001 0.000 0.225 103 L C 0.283 177.160 176.870 0.012 0.000 1.104 103 L CA -0.009 54.832 54.840 0.002 0.000 0.866 103 L CB -0.318 41.737 42.059 -0.007 0.000 1.047 103 L HN 0.180 nan 8.230 nan 0.000 0.468 104 L N 1.722 122.956 121.223 0.018 0.000 2.461 104 L HA 0.156 4.496 4.340 0.001 0.000 0.272 104 L C -1.718 175.176 176.870 0.040 0.000 1.197 104 L CA -1.685 53.173 54.840 0.030 0.000 0.836 104 L CB -0.118 41.964 42.059 0.037 0.000 1.105 104 L HN -0.116 nan 8.230 nan 0.000 0.477 105 P HA 0.193 nan 4.420 nan 0.000 0.272 105 P C -1.229 176.115 177.300 0.073 0.000 1.240 105 P CA -0.332 62.800 63.100 0.054 0.000 0.791 105 P CB 0.695 32.429 31.700 0.057 0.000 0.978 106 K N -0.343 120.102 120.400 0.075 0.000 2.281 106 K HA 0.513 4.833 4.320 0.001 0.000 0.242 106 K C 0.476 177.140 176.600 0.106 0.000 0.971 106 K CA -0.700 55.645 56.287 0.097 0.000 0.834 106 K CB 1.407 33.955 32.500 0.080 0.000 1.181 106 K HN 0.495 nan 8.250 nan 0.000 0.435 107 T N -2.412 112.234 114.554 0.153 0.000 2.810 107 T HA 0.048 4.398 4.350 0.001 0.000 0.277 107 T C 1.339 176.056 174.700 0.027 0.000 0.973 107 T CA -0.213 61.963 62.100 0.128 0.000 0.949 107 T CB 1.089 70.135 68.868 0.297 0.000 1.075 107 T HN 0.568 nan 8.240 nan 0.000 0.537 108 S N -1.294 114.328 115.700 -0.130 0.000 2.500 108 S HA -0.093 4.378 4.470 0.001 0.000 0.239 108 S C 1.011 175.465 174.600 -0.244 0.000 0.989 108 S CA 0.249 58.316 58.200 -0.220 0.000 0.951 108 S CB -0.863 62.117 63.200 -0.367 0.000 0.759 108 S HN 0.818 nan 8.310 nan 0.000 0.523 109 W N 1.733 122.958 121.300 -0.124 0.000 3.290 109 W HA 0.466 5.126 4.660 0.000 0.000 0.287 109 W C 0.610 177.130 176.519 0.001 0.000 1.288 109 W CA -0.765 56.554 57.345 -0.043 0.000 1.725 109 W CB -0.581 28.875 29.460 -0.007 0.000 1.103 109 W HN 0.208 nan 8.180 nan 0.000 0.670 110 N N 0.600 119.395 118.700 0.159 0.000 2.747 110 N HA -0.177 4.563 4.740 0.001 0.000 0.249 110 N C -0.736 174.868 175.510 0.157 0.000 1.107 110 N CA 0.918 54.041 53.050 0.122 0.000 0.707 110 N CB -1.333 37.204 38.487 0.083 0.000 1.054 110 N HN 0.020 nan 8.380 nan 0.000 0.555 111 I N 0.770 121.464 120.570 0.208 0.000 2.377 111 I HA 0.347 4.517 4.170 0.001 0.000 0.293 111 I C -2.009 174.213 176.117 0.175 0.000 0.987 111 I CA -2.363 59.056 61.300 0.198 0.000 1.185 111 I CB 1.080 39.221 38.000 0.236 0.000 1.341 111 I HN -0.260 nan 8.210 nan 0.000 0.455 112 P HA 0.164 nan 4.420 nan 0.000 0.268 112 P C -1.002 176.368 177.300 0.116 0.000 1.204 112 P CA -0.055 63.110 63.100 0.109 0.000 0.768 112 P CB 0.392 32.140 31.700 0.079 0.000 0.842 113 Q N 2.424 122.288 119.800 0.108 0.000 2.426 113 Q HA 0.556 4.896 4.340 0.001 0.000 0.278 113 Q C -3.195 172.847 176.000 0.070 0.000 1.007 113 Q CA -2.521 53.331 55.803 0.082 0.000 0.850 113 Q CB 1.288 30.083 28.738 0.094 0.000 1.427 113 Q HN 0.082 nan 8.270 nan 0.000 0.391 114 P HA 0.097 nan 4.420 nan 0.000 0.266 114 P C 0.061 177.394 177.300 0.055 0.000 1.195 114 P CA 0.480 63.605 63.100 0.042 0.000 0.768 114 P CB 0.588 32.304 31.700 0.028 0.000 0.838 115 G N 1.715 110.548 108.800 0.056 0.000 2.653 115 G HA2 -0.012 3.948 3.960 0.001 0.000 0.265 115 G HA3 -0.012 3.948 3.960 0.001 0.000 0.265 115 G C 0.747 175.684 174.900 0.061 0.000 1.237 115 G CA -0.319 44.820 45.100 0.065 0.000 0.946 115 G HN 0.487 nan 8.290 nan 0.000 0.522 116 E N -0.436 119.804 120.200 0.067 0.000 2.110 116 E HA -0.100 4.250 4.350 0.001 0.000 0.193 116 E C 2.410 179.040 176.600 0.050 0.000 0.988 116 E CA 1.006 57.444 56.400 0.063 0.000 0.804 116 E CB -0.092 29.649 29.700 0.068 0.000 0.745 116 E HN 0.508 nan 8.360 nan 0.000 0.458 117 G N 0.272 109.097 108.800 0.043 0.000 2.985 117 G HA2 -0.104 3.857 3.960 0.001 0.000 0.209 117 G HA3 -0.104 3.857 3.960 0.001 0.000 0.209 117 G C 0.148 175.068 174.900 0.032 0.000 1.165 117 G CA -0.255 44.866 45.100 0.036 0.000 0.776 117 G HN 0.025 nan 8.290 nan 0.000 0.541 118 D N 1.479 121.900 120.400 0.034 0.000 2.393 118 D HA 0.211 4.851 4.640 0.001 0.000 0.232 118 D C 0.158 176.477 176.300 0.030 0.000 1.192 118 D CA -0.220 53.798 54.000 0.030 0.000 0.882 118 D CB 1.152 41.970 40.800 0.030 0.000 1.038 118 D HN -0.151 nan 8.370 nan 0.000 0.499 119 V N 6.056 125.987 119.914 0.028 0.000 2.479 119 V HA 0.172 4.292 4.120 0.001 0.000 0.281 119 V C 0.827 176.940 176.094 0.032 0.000 1.031 119 V CA 0.062 62.380 62.300 0.031 0.000 1.038 119 V CB 0.424 32.264 31.823 0.028 0.000 0.981 119 V HN 0.364 nan 8.190 nan 0.000 0.478 120 R N 3.222 123.746 120.500 0.040 0.000 2.750 120 R HA 0.372 4.712 4.340 0.001 0.000 0.281 120 R C -0.225 176.116 176.300 0.068 0.000 0.972 120 R CA -0.830 55.299 56.100 0.048 0.000 0.912 120 R CB 1.968 32.296 30.300 0.047 0.000 1.187 120 R HN 0.797 nan 8.270 nan 0.000 0.464 121 E N 2.570 122.821 120.200 0.086 0.000 2.328 121 E HA -0.010 4.341 4.350 0.001 0.000 0.265 121 E C -0.788 175.938 176.600 0.210 0.000 1.057 121 E CA 0.253 56.734 56.400 0.135 0.000 0.916 121 E CB 0.582 30.371 29.700 0.149 0.000 0.993 121 E HN 0.310 nan 8.360 nan 0.000 0.446 122 E N 3.080 123.365 120.200 0.141 0.000 2.227 122 E HA 0.179 4.530 4.350 0.001 0.000 0.282 122 E C 0.724 177.322 176.600 -0.003 0.000 1.015 122 E CA -0.136 56.318 56.400 0.089 0.000 0.823 122 E CB 1.476 31.195 29.700 0.032 0.000 1.081 122 E HN 0.697 nan 8.360 nan 0.000 0.396 123 A N 4.117 126.771 122.820 -0.276 0.000 1.927 123 A HA -0.223 4.098 4.320 0.001 0.000 0.220 123 A C 1.834 179.182 177.584 -0.393 0.000 1.185 123 A CA 1.518 53.072 52.037 -0.805 0.000 0.639 123 A CB -0.484 17.753 19.000 -1.272 0.000 0.820 123 A HN 0.667 nan 8.150 nan 0.000 0.451 124 L N 0.415 121.455 121.223 -0.304 0.000 2.552 124 L HA -0.075 4.265 4.340 0.001 0.000 0.227 124 L C 2.603 179.307 176.870 -0.276 0.000 1.146 124 L CA 1.014 55.596 54.840 -0.431 0.000 0.858 124 L CB -0.243 41.404 42.059 -0.688 0.000 0.969 124 L HN 0.623 nan 8.230 nan 0.000 0.451 125 S N -1.695 113.934 115.700 -0.118 0.000 2.496 125 S HA -0.062 4.408 4.470 0.001 0.000 0.224 125 S C 1.401 176.011 174.600 0.016 0.000 0.996 125 S CA 0.766 58.958 58.200 -0.015 0.000 0.927 125 S CB -0.211 63.000 63.200 0.019 0.000 0.774 125 S HN 0.461 nan 8.310 nan 0.000 0.524 126 T N -3.915 110.638 114.554 -0.002 0.000 3.393 126 T HA 0.660 5.010 4.350 0.001 0.000 0.298 126 T C 0.987 175.700 174.700 0.022 0.000 1.004 126 T CA 0.148 62.270 62.100 0.037 0.000 0.956 126 T CB 0.335 69.260 68.868 0.095 0.000 1.182 126 T HN 0.968 nan 8.240 nan 0.000 0.497 127 G N -0.249 108.546 108.800 -0.008 0.000 2.260 127 G HA2 0.360 4.320 3.960 0.001 0.000 0.179 127 G HA3 0.360 4.320 3.960 0.001 0.000 0.179 127 G C 0.890 175.767 174.900 -0.039 0.000 1.002 127 G CA 0.295 45.394 45.100 -0.001 0.000 0.677 127 G HN 1.756 nan 8.290 nan 0.000 0.486 128 G N -0.726 107.998 108.800 -0.125 0.000 2.527 128 G HA2 0.126 4.086 3.960 0.001 0.000 0.227 128 G HA3 0.126 4.086 3.960 0.001 0.000 0.227 128 G C -0.405 174.393 174.900 -0.170 0.000 1.291 128 G CA -0.017 44.982 45.100 -0.167 0.000 0.904 128 G HN 1.312 nan 8.290 nan 0.000 0.577 129 L N 0.313 121.476 121.223 -0.099 0.000 2.422 129 L HA 0.479 4.820 4.340 0.001 0.000 0.264 129 L C 0.443 177.311 176.870 -0.002 0.000 0.984 129 L CA -0.972 53.837 54.840 -0.052 0.000 0.819 129 L CB 2.188 44.230 42.059 -0.030 0.000 1.330 129 L HN 0.616 nan 8.230 nan 0.000 0.410 130 D N 1.234 121.641 120.400 0.012 0.000 2.183 130 D HA 0.090 4.731 4.640 0.001 0.000 0.205 130 D C -0.071 176.250 176.300 0.035 0.000 0.962 130 D CA 1.320 55.330 54.000 0.016 0.000 0.849 130 D CB 0.763 41.559 40.800 -0.006 0.000 0.978 130 D HN 0.092 nan 8.370 nan 0.000 0.488 131 L N 0.502 121.737 121.223 0.020 0.000 2.493 131 L HA 0.400 4.741 4.340 0.001 0.000 0.265 131 L C -1.776 175.075 176.870 -0.032 0.000 0.954 131 L CA -0.474 54.359 54.840 -0.013 0.000 0.844 131 L CB 2.158 44.163 42.059 -0.091 0.000 1.302 131 L HN -0.217 nan 8.230 nan 0.000 0.405 132 I N 5.054 125.600 120.570 -0.040 0.000 2.410 132 I HA 0.339 4.509 4.170 0.001 0.000 0.286 132 I C -0.879 175.214 176.117 -0.040 0.000 1.009 132 I CA -0.449 60.878 61.300 0.046 0.000 1.111 132 I CB 1.334 39.433 38.000 0.165 0.000 1.262 132 I HN 0.433 nan 8.210 nan 0.000 0.443 133 F N 6.408 126.440 119.950 0.136 0.000 2.506 133 F HA 0.244 4.771 4.527 0.001 0.000 0.371 133 F C 0.546 176.464 175.800 0.197 0.000 1.078 133 F CA -0.031 58.049 58.000 0.134 0.000 1.195 133 F CB 0.463 39.497 39.000 0.057 0.000 1.099 133 F HN 0.241 nan 8.300 nan 0.000 0.548 134 M N 6.803 126.524 119.600 0.202 0.000 2.063 134 M HA 0.286 4.766 4.480 0.001 0.000 0.348 134 M C -2.398 173.813 176.300 -0.149 0.000 1.180 134 M CA -2.197 53.040 55.300 -0.105 0.000 1.059 134 M CB 0.828 33.384 32.600 -0.072 0.000 1.544 134 M HN 0.226 nan 8.290 nan 0.000 0.447 135 P HA 0.673 nan 4.420 nan 0.000 0.276 135 P C -0.171 176.976 177.300 -0.255 0.000 1.252 135 P CA -0.038 62.615 63.100 -0.745 0.000 0.802 135 P CB 1.561 32.478 31.700 -1.304 0.000 1.035 136 G N -0.594 108.118 108.800 -0.145 0.000 2.368 136 G HA2 0.266 4.226 3.960 0.001 0.000 0.293 136 G HA3 0.266 4.226 3.960 0.001 0.000 0.293 136 G C -0.032 174.681 174.900 -0.312 0.000 1.467 136 G CA -0.682 44.223 45.100 -0.325 0.000 0.804 136 G HN 0.379 nan 8.290 nan 0.000 0.535 137 L N -0.004 121.015 121.223 -0.339 0.000 2.162 137 L HA 0.372 4.712 4.340 0.001 0.000 0.205 137 L C 1.494 178.222 176.870 -0.236 0.000 1.086 137 L CA 1.438 56.160 54.840 -0.196 0.000 0.778 137 L CB -0.004 41.978 42.059 -0.129 0.000 0.928 137 L HN 0.734 nan 8.230 nan 0.000 0.446 138 G N -1.538 106.967 108.800 -0.492 0.000 2.690 138 G HA2 0.585 4.546 3.960 0.001 0.000 0.293 138 G HA3 0.585 4.546 3.960 0.001 0.000 0.293 138 G C -1.778 172.667 174.900 -0.759 0.000 1.399 138 G CA -0.330 44.532 45.100 -0.397 0.000 0.890 138 G HN -0.148 nan 8.290 nan 0.000 0.485 139 F N 0.164 120.091 119.950 -0.039 0.000 2.619 139 F HA 0.466 4.993 4.527 0.000 0.000 0.308 139 F C -0.392 175.383 175.800 -0.043 0.000 1.097 139 F CA -0.855 57.125 58.000 -0.033 0.000 0.953 139 F CB 2.692 41.673 39.000 -0.030 0.000 1.287 139 F HN 0.644 nan 8.300 nan 0.000 0.446 140 D N -0.069 120.430 120.400 0.165 0.000 2.487 140 D HA 0.330 4.970 4.640 0.001 0.000 0.262 140 D C 0.133 176.465 176.300 0.054 0.000 1.130 140 D CA -0.785 53.265 54.000 0.084 0.000 1.038 140 D CB 0.948 41.810 40.800 0.105 0.000 1.142 140 D HN 0.478 nan 8.370 nan 0.000 0.575 141 K N -1.262 119.099 120.400 -0.065 0.000 2.504 141 K HA -0.031 4.289 4.320 0.001 0.000 0.195 141 K C 0.850 177.342 176.600 -0.179 0.000 1.036 141 K CA 0.498 56.720 56.287 -0.108 0.000 0.984 141 K CB -0.118 32.293 32.500 -0.149 0.000 0.788 141 K HN 0.418 nan 8.250 nan 0.000 0.488 142 H N -0.756 118.353 119.070 0.065 0.000 2.539 142 H HA 0.113 4.669 4.556 0.001 0.000 0.269 142 H C 1.304 176.664 175.328 0.054 0.000 0.980 142 H CA 0.797 56.876 56.048 0.052 0.000 1.152 142 H CB 0.809 30.595 29.762 0.039 0.000 1.407 142 H HN 0.422 nan 8.280 nan 0.000 0.564 143 G N 1.473 110.367 108.800 0.156 0.000 2.159 143 G HA2 -0.282 3.679 3.960 0.001 0.000 0.256 143 G HA3 -0.282 3.679 3.960 0.001 0.000 0.256 143 G C -0.070 174.925 174.900 0.159 0.000 0.977 143 G CA 0.026 45.205 45.100 0.132 0.000 0.652 143 G HN 0.423 nan 8.290 nan 0.000 0.531 144 N N 0.209 119.008 118.700 0.164 0.000 2.492 144 N HA 0.422 5.162 4.740 0.001 0.000 0.262 144 N C 0.310 175.891 175.510 0.119 0.000 1.202 144 N CA 0.087 53.207 53.050 0.116 0.000 0.926 144 N CB 0.479 39.019 38.487 0.088 0.000 1.078 144 N HN 0.464 nan 8.380 nan 0.000 0.454 145 R N 2.504 123.033 120.500 0.048 0.000 2.562 145 R HA 0.443 4.783 4.340 0.001 0.000 0.298 145 R C -1.629 174.553 176.300 -0.198 0.000 0.961 145 R CA -0.851 55.187 56.100 -0.103 0.000 0.881 145 R CB 0.788 31.101 30.300 0.021 0.000 1.159 145 R HN 0.400 nan 8.270 nan 0.000 0.450 146 L N 4.444 125.447 121.223 -0.367 0.000 2.277 146 L HA 0.540 4.881 4.340 0.001 0.000 0.284 146 L C -0.155 176.543 176.870 -0.286 0.000 1.028 146 L CA 0.037 54.727 54.840 -0.250 0.000 0.835 146 L CB 1.339 43.274 42.059 -0.208 0.000 1.215 146 L HN 0.800 nan 8.230 nan 0.000 0.425 147 G N 3.655 112.352 108.800 -0.171 0.000 2.525 147 G HA2 0.277 4.237 3.960 0.001 0.000 0.287 147 G HA3 0.277 4.237 3.960 0.001 0.000 0.287 147 G C 0.444 175.293 174.900 -0.084 0.000 1.350 147 G CA -0.599 44.422 45.100 -0.131 0.000 1.039 147 G HN 0.674 nan 8.290 nan 0.000 0.513 148 R N -0.748 119.721 120.500 -0.053 0.000 2.307 148 R HA 0.189 4.529 4.340 0.001 0.000 0.199 148 R C 1.651 177.963 176.300 0.021 0.000 1.000 148 R CA 0.859 56.952 56.100 -0.012 0.000 1.023 148 R CB 0.253 30.539 30.300 -0.023 0.000 0.908 148 R HN 0.842 nan 8.270 nan 0.000 0.473 149 G N 0.425 109.229 108.800 0.006 0.000 2.336 149 G HA2 -0.235 3.726 3.960 0.001 0.000 0.194 149 G HA3 -0.235 3.726 3.960 0.001 0.000 0.194 149 G C 0.796 175.687 174.900 -0.014 0.000 0.999 149 G CA -0.152 44.951 45.100 0.004 0.000 0.669 149 G HN 0.227 nan 8.290 nan 0.000 0.482 150 K N 0.557 120.943 120.400 -0.023 0.000 2.365 150 K HA 0.404 4.725 4.320 0.001 0.000 0.197 150 K C 1.818 178.272 176.600 -0.244 0.000 1.042 150 K CA 0.656 56.855 56.287 -0.146 0.000 0.987 150 K CB 0.065 32.464 32.500 -0.169 0.000 0.779 150 K HN 1.223 nan 8.250 nan 0.000 0.484 151 G N 1.092 109.845 108.800 -0.079 0.000 2.225 151 G HA2 -0.314 3.647 3.960 0.001 0.000 0.267 151 G HA3 -0.314 3.647 3.960 0.001 0.000 0.267 151 G C 0.415 175.316 174.900 0.003 0.000 1.024 151 G CA 0.576 45.661 45.100 -0.025 0.000 0.784 151 G HN 0.337 nan 8.290 nan 0.000 0.507 152 Y N -1.307 119.043 120.300 0.083 0.000 2.097 152 Y HA -0.152 4.398 4.550 0.001 0.000 0.282 152 Y C 2.739 178.652 175.900 0.021 0.000 1.152 152 Y CA 2.203 60.333 58.100 0.049 0.000 1.136 152 Y CB -0.432 38.078 38.460 0.084 0.000 0.975 152 Y HN 0.388 nan 8.280 nan 0.000 0.498 153 Y N 0.283 120.725 120.300 0.236 0.000 2.242 153 Y HA -0.231 4.320 4.550 0.001 0.000 0.291 153 Y C 1.928 177.920 175.900 0.153 0.000 1.137 153 Y CA 1.582 59.786 58.100 0.174 0.000 1.181 153 Y CB -0.552 37.980 38.460 0.120 0.000 0.989 153 Y HN 0.210 nan 8.280 nan 0.000 0.527 154 D N -0.237 120.307 120.400 0.240 0.000 2.097 154 D HA -0.215 4.426 4.640 0.001 0.000 0.195 154 D C 2.244 178.609 176.300 0.108 0.000 0.989 154 D CA 1.541 55.627 54.000 0.143 0.000 0.827 154 D CB -0.456 40.398 40.800 0.089 0.000 0.966 154 D HN 0.320 nan 8.370 nan 0.000 0.456 155 A N -0.243 122.638 122.820 0.101 0.000 1.930 155 A HA -0.190 4.130 4.320 0.001 0.000 0.217 155 A C 2.093 179.725 177.584 0.080 0.000 1.175 155 A CA 1.114 53.198 52.037 0.077 0.000 0.627 155 A CB -1.043 18.002 19.000 0.075 0.000 0.815 155 A HN 0.342 nan 8.150 nan 0.000 0.443 156 Y N 0.450 120.744 120.300 -0.011 0.000 2.145 156 Y HA -0.173 4.377 4.550 0.001 0.000 0.286 156 Y C 2.023 177.909 175.900 -0.023 0.000 1.145 156 Y CA 1.834 59.897 58.100 -0.062 0.000 1.148 156 Y CB -0.340 38.006 38.460 -0.190 0.000 0.981 156 Y HN 0.221 nan 8.280 nan 0.000 0.507 157 L N 0.053 121.311 121.223 0.059 0.000 2.043 157 L HA -0.306 4.034 4.340 0.001 0.000 0.212 157 L C 2.376 179.205 176.870 -0.068 0.000 1.075 157 L CA 1.875 56.715 54.840 0.001 0.000 0.752 157 L CB -0.513 41.599 42.059 0.088 0.000 0.891 157 L HN 0.206 nan 8.230 nan 0.000 0.432 158 K N -0.386 119.989 120.400 -0.041 0.000 2.097 158 K HA -0.166 4.154 4.320 0.001 0.000 0.206 158 K C 2.207 178.766 176.600 -0.068 0.000 1.049 158 K CA 1.152 57.415 56.287 -0.039 0.000 0.933 158 K CB -0.130 32.362 32.500 -0.012 0.000 0.717 158 K HN 0.281 nan 8.250 nan 0.000 0.442 159 R N 0.215 120.637 120.500 -0.129 0.000 2.092 159 R HA -0.072 4.268 4.340 0.001 0.000 0.231 159 R C 2.431 178.655 176.300 -0.127 0.000 1.119 159 R CA 1.230 57.250 56.100 -0.134 0.000 0.970 159 R CB -0.437 29.722 30.300 -0.235 0.000 0.864 159 R HN 0.233 nan 8.270 nan 0.000 0.440 160 C N 0.582 119.720 119.300 -0.269 0.000 2.422 160 C HA -0.057 4.403 4.460 0.001 0.000 0.279 160 C C 2.294 177.258 174.990 -0.042 0.000 1.305 160 C CA 0.294 59.192 59.018 -0.199 0.000 1.757 160 C CB -0.789 26.818 27.740 -0.222 0.000 1.962 160 C HN 0.364 nan 8.230 nan 0.000 0.499 161 L N 0.641 121.840 121.223 -0.041 0.000 2.127 161 L HA -0.174 4.167 4.340 0.001 0.000 0.211 161 L C 2.394 179.253 176.870 -0.019 0.000 1.089 161 L CA 1.699 56.526 54.840 -0.021 0.000 0.757 161 L CB -1.081 40.964 42.059 -0.025 0.000 0.899 161 L HN 0.470 nan 8.230 nan 0.000 0.434 162 Q N -1.930 117.866 119.800 -0.007 0.000 2.444 162 Q HA -0.064 4.277 4.340 0.001 0.000 0.206 162 Q C 0.945 176.785 176.000 -0.267 0.000 0.948 162 Q CA 0.500 56.243 55.803 -0.100 0.000 0.946 162 Q CB 0.100 28.772 28.738 -0.111 0.000 1.027 162 Q HN 0.607 nan 8.270 nan 0.000 0.513 163 H N -1.403 117.622 119.070 -0.074 0.000 3.440 163 H HA 0.237 4.793 4.556 0.001 0.000 0.259 163 H C -0.404 174.891 175.328 -0.054 0.000 1.120 163 H CA 0.020 56.029 56.048 -0.066 0.000 1.191 163 H CB 0.932 30.642 29.762 -0.086 0.000 1.537 163 H HN 0.022 nan 8.280 nan 0.000 0.547 164 Q N 0.189 120.018 119.800 0.048 0.000 2.323 164 Q HA 0.197 4.538 4.340 0.001 0.000 0.271 164 Q C -0.159 175.842 176.000 0.002 0.000 1.048 164 Q CA -0.453 55.363 55.803 0.021 0.000 0.792 164 Q CB 2.552 31.299 28.738 0.015 0.000 1.280 164 Q HN 0.099 nan 8.270 nan 0.000 0.441 165 E N 0.341 120.540 120.200 -0.001 0.000 2.077 165 E HA -0.103 4.248 4.350 0.001 0.000 0.193 165 E C 0.695 177.296 176.600 0.001 0.000 0.989 165 E CA 0.992 57.389 56.400 -0.004 0.000 0.800 165 E CB 0.148 29.846 29.700 -0.004 0.000 0.746 165 E HN 0.477 nan 8.360 nan 0.000 0.452 166 V N 0.237 120.155 119.914 0.007 0.000 2.398 166 V HA 0.326 4.447 4.120 0.001 0.000 0.286 166 V C -0.041 176.064 176.094 0.017 0.000 1.026 166 V CA -1.441 60.868 62.300 0.014 0.000 0.868 166 V CB 1.224 33.059 31.823 0.019 0.000 0.982 166 V HN 0.122 nan 8.190 nan 0.000 0.443 167 K N 4.104 124.515 120.400 0.018 0.000 2.380 167 K HA 0.404 4.724 4.320 0.001 0.000 0.267 167 K C -2.549 174.071 176.600 0.034 0.000 0.990 167 K CA -1.095 55.202 56.287 0.016 0.000 0.946 167 K CB -0.255 32.251 32.500 0.009 0.000 0.937 167 K HN 0.492 nan 8.250 nan 0.000 0.491 168 P HA -0.058 nan 4.420 nan 0.000 0.271 168 P C -1.138 176.205 177.300 0.073 0.000 1.218 168 P CA -0.146 62.985 63.100 0.053 0.000 0.780 168 P CB 0.166 31.895 31.700 0.049 0.000 0.901 169 Y N 2.349 122.633 120.300 -0.027 0.000 2.511 169 Y HA 0.215 4.765 4.550 0.000 0.000 0.332 169 Y C 0.547 176.408 175.900 -0.065 0.000 1.177 169 Y CA 0.670 58.747 58.100 -0.038 0.000 1.422 169 Y CB 0.266 38.699 38.460 -0.045 0.000 1.271 169 Y HN 0.302 nan 8.280 nan 0.000 0.550 170 T N 5.650 119.934 114.554 -0.449 0.000 2.786 170 T HA 0.525 4.875 4.350 0.001 0.000 0.283 170 T C -1.255 173.239 174.700 -0.343 0.000 0.992 170 T CA -0.858 61.080 62.100 -0.269 0.000 0.954 170 T CB 1.181 69.958 68.868 -0.151 0.000 0.934 170 T HN 0.478 nan 8.240 nan 0.000 0.440 171 L N 3.516 124.605 121.223 -0.223 0.000 2.342 171 L HA 0.763 5.103 4.340 0.001 0.000 0.276 171 L C -0.041 176.772 176.870 -0.094 0.000 0.997 171 L CA -0.670 54.058 54.840 -0.187 0.000 0.838 171 L CB 1.039 42.936 42.059 -0.270 0.000 1.224 171 L HN 1.006 nan 8.230 nan 0.000 0.416 172 A N 5.822 128.533 122.820 -0.183 0.000 2.327 172 A HA 0.748 5.068 4.320 0.001 0.000 0.283 172 A C -0.885 176.541 177.584 -0.265 0.000 1.127 172 A CA -0.411 51.422 52.037 -0.340 0.000 0.810 172 A CB 0.358 18.812 19.000 -0.909 0.000 1.066 172 A HN 0.681 nan 8.150 nan 0.000 0.492 173 L N 2.011 123.134 121.223 -0.166 0.000 2.319 173 L HA 0.667 5.007 4.340 0.001 0.000 0.281 173 L C 0.197 176.974 176.870 -0.156 0.000 1.005 173 L CA -0.288 54.497 54.840 -0.090 0.000 0.828 173 L CB 1.545 43.617 42.059 0.021 0.000 1.227 173 L HN 0.775 nan 8.230 nan 0.000 0.415 174 A N 2.838 125.576 122.820 -0.137 0.000 2.386 174 A HA 0.825 5.146 4.320 0.001 0.000 0.311 174 A C -0.863 176.710 177.584 -0.018 0.000 1.068 174 A CA -0.466 51.535 52.037 -0.059 0.000 0.743 174 A CB 0.979 19.998 19.000 0.032 0.000 1.258 174 A HN 0.406 nan 8.150 nan 0.000 0.429 175 F N 1.279 121.305 119.950 0.126 0.000 2.496 175 F HA 0.219 4.746 4.527 0.001 0.000 0.344 175 F C 1.786 177.632 175.800 0.076 0.000 1.155 175 F CA -0.040 58.019 58.000 0.098 0.000 1.302 175 F CB 0.626 39.671 39.000 0.076 0.000 1.159 175 F HN 0.760 nan 8.300 nan 0.000 0.595 176 K N 0.787 121.362 120.400 0.291 0.000 2.127 176 K HA -0.254 4.066 4.320 0.001 0.000 0.208 176 K C 1.522 178.169 176.600 0.079 0.000 1.047 176 K CA 2.170 58.542 56.287 0.142 0.000 0.927 176 K CB -0.135 32.450 32.500 0.141 0.000 0.716 176 K HN 0.586 nan 8.250 nan 0.000 0.450 177 E N 0.634 120.912 120.200 0.129 0.000 2.333 177 E HA -0.146 4.204 4.350 0.001 0.000 0.198 177 E C 1.493 178.147 176.600 0.091 0.000 1.007 177 E CA 0.923 57.371 56.400 0.081 0.000 0.845 177 E CB 0.073 29.801 29.700 0.047 0.000 0.766 177 E HN 0.326 nan 8.360 nan 0.000 0.507 178 Q N -0.259 119.627 119.800 0.145 0.000 2.392 178 Q HA 0.071 4.412 4.340 0.001 0.000 0.203 178 Q C -0.142 175.902 176.000 0.073 0.000 0.917 178 Q CA -0.046 55.836 55.803 0.133 0.000 0.939 178 Q CB 0.557 29.438 28.738 0.238 0.000 1.063 178 Q HN 0.209 nan 8.270 nan 0.000 0.516 179 I N 1.160 121.717 120.570 -0.021 0.000 2.452 179 I HA 0.032 4.202 4.170 0.001 0.000 0.287 179 I C 0.113 176.190 176.117 -0.066 0.000 1.079 179 I CA -0.240 60.991 61.300 -0.115 0.000 1.387 179 I CB -0.100 37.661 38.000 -0.398 0.000 1.404 179 I HN 0.084 nan 8.210 nan 0.000 0.522 180 C N 6.073 125.352 119.300 -0.034 0.000 2.562 180 C HA 0.373 4.833 4.460 0.001 0.000 0.332 180 C C 1.923 176.908 174.990 -0.008 0.000 1.201 180 C CA -0.701 58.306 59.018 -0.017 0.000 1.803 180 C CB 2.021 29.756 27.740 -0.010 0.000 2.328 180 C HN 0.882 nan 8.230 nan 0.000 0.500 181 L N 0.773 121.998 121.223 0.003 0.000 1.988 181 L HA -0.040 4.300 4.340 0.001 0.000 0.207 181 L C 0.584 177.487 176.870 0.055 0.000 1.071 181 L CA 1.877 56.729 54.840 0.020 0.000 0.744 181 L CB -0.079 41.991 42.059 0.020 0.000 0.893 181 L HN 0.761 nan 8.230 nan 0.000 0.433 182 Q N -0.351 119.478 119.800 0.048 0.000 2.275 182 Q HA 0.352 4.693 4.340 0.001 0.000 0.266 182 Q C -1.363 174.657 176.000 0.033 0.000 1.002 182 Q CA -0.493 55.347 55.803 0.062 0.000 0.761 182 Q CB 2.792 31.558 28.738 0.046 0.000 1.255 182 Q HN -0.004 nan 8.270 nan 0.000 0.446 183 V N 4.606 124.542 119.914 0.036 0.000 2.432 183 V HA 0.279 4.400 4.120 0.001 0.000 0.271 183 V C -2.063 174.031 176.094 0.000 0.000 1.046 183 V CA -1.592 60.711 62.300 0.004 0.000 0.945 183 V CB 0.763 32.580 31.823 -0.010 0.000 0.992 183 V HN 0.647 nan 8.190 nan 0.000 0.471 184 P HA 0.407 nan 4.420 nan 0.000 0.268 184 P C -0.447 176.845 177.300 -0.013 0.000 1.204 184 P CA 0.396 63.490 63.100 -0.010 0.000 0.768 184 P CB 0.547 32.239 31.700 -0.012 0.000 0.842 185 V N 2.449 122.357 119.914 -0.011 0.000 3.040 185 V HA 0.488 4.608 4.120 0.001 0.000 0.312 185 V C 0.125 176.213 176.094 -0.010 0.000 1.115 185 V CA -1.113 61.181 62.300 -0.010 0.000 0.998 185 V CB 1.749 33.568 31.823 -0.007 0.000 1.042 185 V HN 0.326 nan 8.190 nan 0.000 0.433 190 M N 1.078 120.696 119.600 0.031 0.000 2.180 190 M HA 0.370 4.850 4.480 0.001 0.000 0.350 190 M C -0.077 176.247 176.300 0.039 0.000 1.125 190 M CA -0.534 54.786 55.300 0.033 0.000 1.031 190 M CB 1.506 34.132 32.600 0.043 0.000 1.623 190 M HN 0.435 nan 8.290 nan 0.000 0.451 191 K N 1.747 122.166 120.400 0.032 0.000 2.202 191 K HA 0.408 4.728 4.320 0.001 0.000 0.264 191 K C -0.229 176.383 176.600 0.021 0.000 1.010 191 K CA -0.480 55.831 56.287 0.039 0.000 0.940 191 K CB 1.121 33.642 32.500 0.035 0.000 0.983 191 K HN 0.574 nan 8.250 nan 0.000 0.475 192 V N -1.156 118.774 119.914 0.028 0.000 2.863 192 V HA 0.126 4.247 4.120 0.001 0.000 0.307 192 V C 0.642 176.674 176.094 -0.103 0.000 1.061 192 V CA -0.432 61.844 62.300 -0.040 0.000 1.024 192 V CB 1.421 33.228 31.823 -0.026 0.000 1.049 192 V HN 0.677 nan 8.190 nan 0.000 0.471 193 D N 1.024 121.272 120.400 -0.253 0.000 2.149 193 D HA 0.033 4.673 4.640 0.001 0.000 0.201 193 D C 0.615 176.805 176.300 -0.184 0.000 0.972 193 D CA 1.697 55.501 54.000 -0.328 0.000 0.835 193 D CB 0.582 40.861 40.800 -0.868 0.000 0.966 193 D HN 0.882 nan 8.370 nan 0.000 0.476 194 E N -0.149 119.947 120.200 -0.172 0.000 2.354 194 E HA 0.269 4.619 4.350 0.001 0.000 0.283 194 E C -1.476 175.076 176.600 -0.079 0.000 0.938 194 E CA -0.594 55.783 56.400 -0.039 0.000 0.777 194 E CB 2.322 32.083 29.700 0.100 0.000 1.222 194 E HN -0.162 nan 8.360 nan 0.000 0.423 195 V N 2.689 122.580 119.914 -0.038 0.000 2.384 195 V HA 0.597 4.717 4.120 0.001 0.000 0.287 195 V C -0.638 175.472 176.094 0.027 0.000 1.020 195 V CA -0.670 61.576 62.300 -0.090 0.000 0.850 195 V CB 0.847 32.630 31.823 -0.068 0.000 0.987 195 V HN 0.583 nan 8.190 nan 0.000 0.436 196 L N 7.141 128.345 121.223 -0.032 0.000 2.307 196 L HA 0.780 5.120 4.340 0.001 0.000 0.282 196 L C -0.606 176.306 176.870 0.069 0.000 1.051 196 L CA -0.679 54.139 54.840 -0.037 0.000 0.804 196 L CB 1.501 43.534 42.059 -0.045 0.000 1.197 196 L HN 0.972 nan 8.230 nan 0.000 0.431 197 Y N 0.573 120.857 120.300 -0.027 0.000 2.452 197 Y HA 0.691 5.241 4.550 0.000 0.000 0.323 197 Y C -1.046 174.869 175.900 0.024 0.000 1.244 197 Y CA -0.994 57.105 58.100 -0.002 0.000 1.158 197 Y CB 0.902 39.370 38.460 0.013 0.000 1.332 197 Y HN 0.635 nan 8.280 nan 0.000 0.456 198 E N 0.596 120.895 120.200 0.165 0.000 2.421 198 E HA 0.411 4.762 4.350 0.001 0.000 0.276 198 E C -0.764 175.915 176.600 0.132 0.000 1.154 198 E CA -0.347 56.158 56.400 0.174 0.000 0.883 198 E CB 0.909 30.630 29.700 0.036 0.000 1.429 198 E HN 1.052 nan 8.360 nan 0.000 0.436 199 D N 0.000 120.466 120.400 0.111 0.000 6.856 199 D HA 0.000 4.640 4.640 0.001 0.000 0.175 199 D CA 0.000 54.052 54.000 0.087 0.000 0.868 199 D CB 0.000 nan 40.800 nan 0.000 0.688 199 D HN 0.000 nan 8.370 nan 0.000 0.683