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 2fxv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEALKRKIEE EGVVLSDQVL KVDSFLNHQI DPLLMQRIGD EFASRFAKDG DATA SEQUENCE ITKIVTIESS GIAPAVMTGL KLGVPVVFAR KHKSLTLTDN LLTASVYSFT DATA SEQUENCE KQTESQIAVS GTHLSDQDHV LIIDDFLANG QAAHGLVSIV KQAGASIAGI DATA SEQUENCE GIVIEKSFQP GRDELVKLGY RVESLARIQS LEEGKVSFVQ 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 0.000 176.193 176.300 -0.179 0.000 1.140 1 M CA 0.000 55.207 55.300 -0.156 0.000 0.988 1 M CB 0.000 32.503 32.600 -0.161 0.000 1.302 2 E N 1.827 121.932 120.200 -0.158 0.000 2.153 2 E HA -0.011 4.336 4.350 -0.005 0.000 0.194 2 E C 1.762 178.264 176.600 -0.162 0.000 0.988 2 E CA 2.310 58.609 56.400 -0.167 0.000 0.811 2 E CB 0.293 29.917 29.700 -0.126 0.000 0.746 2 E HN 0.738 nan 8.360 nan 0.000 0.466 3 A N 0.161 122.894 122.820 -0.145 0.000 1.902 3 A HA -0.132 4.185 4.320 -0.005 0.000 0.217 3 A C 2.119 179.594 177.584 -0.181 0.000 1.181 3 A CA 1.440 53.390 52.037 -0.146 0.000 0.623 3 A CB -0.628 18.295 19.000 -0.128 0.000 0.818 3 A HN 0.365 nan 8.150 nan 0.000 0.443 4 L N -0.440 120.676 121.223 -0.178 0.000 2.072 4 L HA -0.069 4.268 4.340 -0.005 0.000 0.205 4 L C 2.103 178.882 176.870 -0.151 0.000 1.079 4 L CA 1.963 56.700 54.840 -0.172 0.000 0.752 4 L CB -0.484 41.500 42.059 -0.125 0.000 0.906 4 L HN 0.158 nan 8.230 nan 0.000 0.436 5 K N -0.114 120.156 120.400 -0.216 0.000 2.032 5 K HA -0.145 4.172 4.320 -0.005 0.000 0.209 5 K C 2.171 178.702 176.600 -0.115 0.000 1.048 5 K CA 1.252 57.340 56.287 -0.331 0.000 0.927 5 K CB -0.516 31.601 32.500 -0.638 0.000 0.712 5 K HN 0.306 nan 8.250 nan 0.000 0.441 6 R N 1.419 121.838 120.500 -0.135 0.000 2.081 6 R HA -0.037 4.301 4.340 -0.005 0.000 0.235 6 R C 2.169 178.418 176.300 -0.086 0.000 1.131 6 R CA 0.908 56.960 56.100 -0.080 0.000 0.960 6 R CB -0.469 29.773 30.300 -0.097 0.000 0.856 6 R HN 0.158 nan 8.270 nan 0.000 0.436 7 K N 0.882 121.160 120.400 -0.204 0.000 2.032 7 K HA -0.067 4.250 4.320 -0.005 0.000 0.209 7 K C 2.235 178.718 176.600 -0.195 0.000 1.048 7 K CA 1.177 57.229 56.287 -0.391 0.000 0.927 7 K CB -0.395 31.569 32.500 -0.894 0.000 0.712 7 K HN 0.216 nan 8.250 nan 0.000 0.441 8 I N 1.032 121.612 120.570 0.016 0.000 2.179 8 I HA -0.281 3.886 4.170 -0.005 0.000 0.242 8 I C 2.207 178.470 176.117 0.244 0.000 1.088 8 I CA 1.343 62.822 61.300 0.298 0.000 1.357 8 I CB -0.336 37.920 38.000 0.427 0.000 1.051 8 I HN 0.243 nan 8.210 nan 0.000 0.409 9 E N 0.925 121.261 120.200 0.228 0.000 2.058 9 E HA -0.272 4.076 4.350 -0.005 0.000 0.194 9 E C 2.009 178.676 176.600 0.111 0.000 0.997 9 E CA 1.779 58.286 56.400 0.179 0.000 0.801 9 E CB -0.197 29.613 29.700 0.183 0.000 0.746 9 E HN 0.679 nan 8.360 nan 0.000 0.450 10 E N 0.514 120.761 120.200 0.079 0.000 2.250 10 E HA -0.071 4.276 4.350 -0.005 0.000 0.192 10 E C 1.517 178.167 176.600 0.082 0.000 0.986 10 E CA 0.661 57.097 56.400 0.059 0.000 0.849 10 E CB 0.086 29.800 29.700 0.023 0.000 0.797 10 E HN 0.240 nan 8.360 nan 0.000 0.482 11 E N 1.055 121.329 120.200 0.125 0.000 2.372 11 E HA 0.136 4.483 4.350 -0.005 0.000 0.201 11 E C 0.835 177.583 176.600 0.247 0.000 0.938 11 E CA 0.077 56.592 56.400 0.191 0.000 0.944 11 E CB 0.715 30.566 29.700 0.253 0.000 0.937 11 E HN 0.223 nan 8.360 nan 0.000 0.495 12 G N 1.365 110.341 108.800 0.293 0.000 2.491 12 G HA2 0.223 4.180 3.960 -0.005 0.000 0.238 12 G HA3 0.223 4.180 3.960 -0.005 0.000 0.238 12 G C -0.283 174.702 174.900 0.142 0.000 1.277 12 G CA -0.191 45.056 45.100 0.245 0.000 0.851 12 G HN -0.033 nan 8.290 nan 0.000 0.573 13 V N 2.643 122.620 119.914 0.105 0.000 2.376 13 V HA 0.151 4.269 4.120 -0.005 0.000 0.287 13 V C 0.193 176.320 176.094 0.055 0.000 1.015 13 V CA -0.693 61.649 62.300 0.069 0.000 0.834 13 V CB 1.728 33.582 31.823 0.053 0.000 1.001 13 V HN 0.566 nan 8.190 nan 0.000 0.428 14 V N 6.453 126.395 119.914 0.046 0.000 2.390 14 V HA 0.041 4.158 4.120 -0.005 0.000 0.260 14 V C 1.398 177.508 176.094 0.026 0.000 1.043 14 V CA 0.143 62.465 62.300 0.036 0.000 1.047 14 V CB 0.637 32.472 31.823 0.020 0.000 1.066 14 V HN 0.688 nan 8.190 nan 0.000 0.481 15 L N 4.001 125.239 121.223 0.025 0.000 2.027 15 L HA 0.012 4.349 4.340 -0.005 0.000 0.206 15 L C 1.199 178.078 176.870 0.016 0.000 1.074 15 L CA 2.110 56.959 54.840 0.015 0.000 0.745 15 L CB -0.028 42.035 42.059 0.006 0.000 0.898 15 L HN 0.935 nan 8.230 nan 0.000 0.433 16 S N -2.357 113.360 115.700 0.028 0.000 2.755 16 S HA 0.150 4.618 4.470 -0.005 0.000 0.286 16 S C 0.064 174.686 174.600 0.036 0.000 1.207 16 S CA -0.082 58.133 58.200 0.026 0.000 0.892 16 S CB 0.849 64.068 63.200 0.031 0.000 1.240 16 S HN 0.192 nan 8.310 nan 0.000 0.525 17 D N -0.260 120.155 120.400 0.026 0.000 2.349 17 D HA 0.070 4.707 4.640 -0.005 0.000 0.224 17 D C 0.793 177.160 176.300 0.113 0.000 1.029 17 D CA 0.418 54.412 54.000 -0.009 0.000 0.879 17 D CB -0.069 40.688 40.800 -0.071 0.000 0.906 17 D HN 0.377 nan 8.370 nan 0.000 0.528 18 Q N -0.201 119.721 119.800 0.203 0.000 2.280 18 Q HA 0.247 4.584 4.340 -0.005 0.000 0.244 18 Q C 0.003 176.197 176.000 0.324 0.000 0.847 18 Q CA 0.181 56.202 55.803 0.363 0.000 0.945 18 Q CB 2.250 31.178 28.738 0.317 0.000 1.115 18 Q HN 0.145 nan 8.270 nan 0.000 0.513 19 V N 1.819 121.849 119.914 0.193 0.000 2.709 19 V HA 0.417 4.534 4.120 -0.005 0.000 0.308 19 V C -1.097 175.029 176.094 0.054 0.000 1.062 19 V CA -0.995 61.365 62.300 0.099 0.000 0.901 19 V CB 2.368 34.223 31.823 0.053 0.000 1.003 19 V HN 0.079 nan 8.190 nan 0.000 0.425 20 L N 4.242 125.466 121.223 0.002 0.000 2.333 20 L HA 0.615 4.952 4.340 -0.005 0.000 0.280 20 L C -0.318 176.553 176.870 0.001 0.000 1.004 20 L CA -0.245 54.635 54.840 0.066 0.000 0.820 20 L CB 1.422 43.612 42.059 0.219 0.000 1.247 20 L HN 0.704 nan 8.230 nan 0.000 0.416 21 K N 4.661 125.078 120.400 0.028 0.000 2.263 21 K HA 0.557 4.875 4.320 -0.005 0.000 0.272 21 K C -0.675 175.940 176.600 0.025 0.000 1.033 21 K CA -0.483 55.804 56.287 0.000 0.000 0.884 21 K CB 0.952 33.452 32.500 -0.001 0.000 1.107 21 K HN 0.596 nan 8.250 nan 0.000 0.460 22 V N 0.995 120.887 119.914 -0.036 0.000 2.727 22 V HA 0.230 4.347 4.120 -0.005 0.000 0.336 22 V C -0.035 175.854 176.094 -0.343 0.000 1.228 22 V CA -0.572 61.575 62.300 -0.255 0.000 1.270 22 V CB 0.503 32.023 31.823 -0.506 0.000 1.486 22 V HN 0.658 nan 8.190 nan 0.000 0.638 23 D N 1.970 122.300 120.400 -0.116 0.000 2.264 23 D HA -0.123 4.514 4.640 -0.005 0.000 0.208 23 D C 2.387 178.673 176.300 -0.024 0.000 0.966 23 D CA 1.896 55.878 54.000 -0.029 0.000 0.864 23 D CB 0.174 41.013 40.800 0.066 0.000 0.933 23 D HN 0.743 nan 8.370 nan 0.000 0.499 24 S N -0.331 115.361 115.700 -0.012 0.000 2.447 24 S HA -0.122 4.345 4.470 -0.005 0.000 0.233 24 S C 1.415 176.113 174.600 0.163 0.000 1.006 24 S CA 0.677 58.928 58.200 0.086 0.000 0.957 24 S CB -0.445 62.859 63.200 0.173 0.000 0.773 24 S HN 0.458 nan 8.310 nan 0.000 0.507 25 F N -2.204 117.775 119.950 0.048 0.000 2.925 25 F HA 0.563 5.088 4.527 -0.005 0.000 0.355 25 F C 0.916 176.742 175.800 0.043 0.000 1.073 25 F CA -0.806 57.215 58.000 0.035 0.000 1.127 25 F CB 0.319 39.335 39.000 0.027 0.000 1.123 25 F HN 0.170 nan 8.300 nan 0.000 0.551 26 L N -0.025 121.008 121.223 -0.317 0.000 2.658 26 L HA 0.364 4.701 4.340 -0.005 0.000 0.201 26 L C 0.813 177.649 176.870 -0.057 0.000 1.050 26 L CA 0.574 55.325 54.840 -0.147 0.000 0.893 26 L CB 0.314 42.215 42.059 -0.262 0.000 1.503 26 L HN 0.075 nan 8.230 nan 0.000 0.485 27 N N -1.536 117.122 118.700 -0.071 0.000 2.353 27 N HA -0.078 4.659 4.740 -0.005 0.000 0.185 27 N C 0.944 176.496 175.510 0.070 0.000 1.098 27 N CA 0.315 53.368 53.050 0.006 0.000 0.872 27 N CB 0.666 39.152 38.487 -0.000 0.000 0.970 27 N HN 0.303 nan 8.380 nan 0.000 0.467 28 H N -0.265 118.775 119.070 -0.051 0.000 1.874 28 H HA 0.205 4.758 4.556 -0.004 0.000 0.163 28 H C -0.483 174.833 175.328 -0.020 0.000 0.956 28 H CA 0.252 56.280 56.048 -0.033 0.000 0.967 28 H CB 0.413 30.156 29.762 -0.032 0.000 0.950 28 H HN -0.025 nan 8.280 nan 0.000 0.345 29 Q N 1.238 121.036 119.800 -0.005 0.000 2.245 29 Q HA 0.566 4.903 4.340 -0.005 0.000 0.256 29 Q C -1.096 174.917 176.000 0.021 0.000 0.942 29 Q CA -0.655 55.116 55.803 -0.052 0.000 0.896 29 Q CB 1.385 30.085 28.738 -0.063 0.000 1.272 29 Q HN 0.377 nan 8.270 nan 0.000 0.442 30 I N 2.632 123.221 120.570 0.031 0.000 2.433 30 I HA 0.226 4.394 4.170 -0.005 0.000 0.292 30 I C -0.739 175.423 176.117 0.076 0.000 1.001 30 I CA -0.826 60.511 61.300 0.062 0.000 1.119 30 I CB 1.904 39.928 38.000 0.040 0.000 1.289 30 I HN 0.643 nan 8.210 nan 0.000 0.438 31 D N 8.354 128.826 120.400 0.121 0.000 2.456 31 D HA 0.229 4.867 4.640 -0.005 0.000 0.219 31 D C -1.856 174.479 176.300 0.057 0.000 1.126 31 D CA -1.928 52.125 54.000 0.088 0.000 0.890 31 D CB 1.758 42.621 40.800 0.105 0.000 1.025 31 D HN 0.178 nan 8.370 nan 0.000 0.511 32 P HA -0.181 nan 4.420 nan 0.000 0.215 32 P C 1.611 178.919 177.300 0.015 0.000 1.157 32 P CA 0.455 63.569 63.100 0.023 0.000 0.874 32 P CB 0.325 32.034 31.700 0.015 0.000 0.790 33 L N -0.934 120.293 121.223 0.005 0.000 2.017 33 L HA -0.133 4.204 4.340 -0.005 0.000 0.208 33 L C 2.187 179.047 176.870 -0.016 0.000 1.073 33 L CA 1.700 56.535 54.840 -0.008 0.000 0.745 33 L CB -1.577 40.473 42.059 -0.016 0.000 0.894 33 L HN -0.123 nan 8.230 nan 0.000 0.432 34 L N -1.145 120.068 121.223 -0.016 0.000 2.046 34 L HA -0.206 4.131 4.340 -0.005 0.000 0.208 34 L C 2.304 179.166 176.870 -0.013 0.000 1.077 34 L CA 1.813 56.634 54.840 -0.033 0.000 0.747 34 L CB -0.536 41.500 42.059 -0.039 0.000 0.896 34 L HN 0.252 nan 8.230 nan 0.000 0.432 35 M N -0.858 118.753 119.600 0.019 0.000 2.159 35 M HA -0.236 4.242 4.480 -0.005 0.000 0.263 35 M C 2.303 178.609 176.300 0.011 0.000 1.063 35 M CA 1.710 57.026 55.300 0.027 0.000 1.110 35 M CB -1.278 31.348 32.600 0.043 0.000 1.374 35 M HN 0.525 nan 8.290 nan 0.000 0.411 36 Q N 0.237 120.040 119.800 0.005 0.000 2.084 36 Q HA -0.168 4.169 4.340 -0.005 0.000 0.202 36 Q C 2.137 178.128 176.000 -0.014 0.000 0.978 36 Q CA 1.557 57.362 55.803 0.003 0.000 0.844 36 Q CB 0.089 28.827 28.738 -0.000 0.000 0.898 36 Q HN 0.451 nan 8.270 nan 0.000 0.426 37 R N -0.073 120.405 120.500 -0.035 0.000 2.081 37 R HA -0.089 4.249 4.340 -0.005 0.000 0.235 37 R C 2.354 178.596 176.300 -0.097 0.000 1.131 37 R CA 1.467 57.531 56.100 -0.060 0.000 0.960 37 R CB -0.298 29.959 30.300 -0.073 0.000 0.856 37 R HN 0.345 nan 8.270 nan 0.000 0.436 38 I N 0.123 120.623 120.570 -0.117 0.000 2.179 38 I HA -0.211 3.956 4.170 -0.005 0.000 0.242 38 I C 2.546 178.541 176.117 -0.203 0.000 1.088 38 I CA 1.582 62.740 61.300 -0.235 0.000 1.357 38 I CB -0.652 37.240 38.000 -0.181 0.000 1.051 38 I HN 0.335 nan 8.210 nan 0.000 0.409 39 G N 0.231 109.024 108.800 -0.011 0.000 2.422 39 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.218 39 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.218 39 G C 1.248 176.206 174.900 0.097 0.000 1.146 39 G CA 0.898 46.067 45.100 0.115 0.000 0.769 39 G HN 0.286 nan 8.290 nan 0.000 0.547 40 D N 0.238 120.654 120.400 0.027 0.000 2.117 40 D HA -0.060 4.577 4.640 -0.005 0.000 0.198 40 D C 2.335 178.650 176.300 0.025 0.000 0.982 40 D CA 1.188 55.205 54.000 0.028 0.000 0.828 40 D CB -0.183 40.617 40.800 0.000 0.000 0.967 40 D HN 0.344 nan 8.370 nan 0.000 0.464 41 E N 0.213 120.385 120.200 -0.046 0.000 2.077 41 E HA -0.131 4.216 4.350 -0.005 0.000 0.193 41 E C 1.993 178.621 176.600 0.046 0.000 0.989 41 E CA 1.038 57.395 56.400 -0.071 0.000 0.800 41 E CB -0.553 29.026 29.700 -0.201 0.000 0.746 41 E HN 0.348 nan 8.360 nan 0.000 0.452 42 F N 0.158 120.152 119.950 0.074 0.000 2.102 42 F HA -0.182 4.343 4.527 -0.003 0.000 0.298 42 F C 2.402 178.331 175.800 0.214 0.000 1.105 42 F CA 0.587 58.682 58.000 0.159 0.000 1.239 42 F CB -0.352 38.719 39.000 0.119 0.000 0.991 42 F HN 0.171 nan 8.300 nan 0.000 0.474 43 A N -0.744 122.275 122.820 0.332 0.000 1.908 43 A HA -0.268 4.049 4.320 -0.005 0.000 0.218 43 A C 2.230 179.923 177.584 0.183 0.000 1.181 43 A CA 2.108 54.282 52.037 0.228 0.000 0.627 43 A CB -1.245 17.840 19.000 0.141 0.000 0.818 43 A HN 0.362 nan 8.150 nan 0.000 0.445 44 S N -0.492 115.283 115.700 0.125 0.000 2.359 44 S HA -0.216 4.252 4.470 -0.005 0.000 0.224 44 S C 2.139 176.760 174.600 0.034 0.000 1.035 44 S CA 1.602 59.839 58.200 0.062 0.000 1.018 44 S CB -0.368 62.848 63.200 0.027 0.000 0.876 44 S HN 0.634 nan 8.310 nan 0.000 0.448 45 R N -1.017 119.501 120.500 0.029 0.000 2.189 45 R HA 0.012 4.349 4.340 -0.005 0.000 0.223 45 R C 0.615 176.690 176.300 -0.375 0.000 1.092 45 R CA 1.124 57.121 56.100 -0.171 0.000 0.989 45 R CB -0.229 29.949 30.300 -0.204 0.000 0.876 45 R HN 0.475 nan 8.270 nan 0.000 0.457 46 F N -0.926 119.062 119.950 0.062 0.000 2.764 46 F HA 0.357 4.880 4.527 -0.007 0.000 0.310 46 F C 1.598 177.425 175.800 0.045 0.000 1.124 46 F CA -0.416 57.611 58.000 0.045 0.000 1.252 46 F CB 0.411 39.423 39.000 0.021 0.000 1.010 46 F HN -0.085 nan 8.300 nan 0.000 0.518 47 A N 0.774 123.685 122.820 0.152 0.000 1.892 47 A HA -0.217 4.100 4.320 -0.005 0.000 0.218 47 A C 1.922 179.564 177.584 0.097 0.000 1.188 47 A CA 1.666 53.769 52.037 0.109 0.000 0.631 47 A CB -0.346 18.693 19.000 0.065 0.000 0.822 47 A HN 0.388 nan 8.150 nan 0.000 0.447 48 K N -0.223 120.227 120.400 0.083 0.000 2.493 48 K HA 0.145 4.463 4.320 -0.005 0.000 0.207 48 K C -0.218 176.441 176.600 0.098 0.000 1.033 48 K CA 0.111 56.441 56.287 0.072 0.000 1.161 48 K CB 0.348 32.873 32.500 0.042 0.000 0.873 48 K HN 0.413 nan 8.250 nan 0.000 0.491 49 D N 0.846 121.342 120.400 0.160 0.000 2.339 49 D HA -0.000 4.637 4.640 -0.005 0.000 0.217 49 D C 0.822 177.265 176.300 0.238 0.000 1.050 49 D CA 0.361 54.496 54.000 0.224 0.000 0.856 49 D CB 0.567 41.576 40.800 0.347 0.000 0.922 49 D HN 0.435 nan 8.370 nan 0.000 0.518 50 G N 2.230 111.126 108.800 0.160 0.000 2.272 50 G HA2 -0.296 3.661 3.960 -0.005 0.000 0.280 50 G HA3 -0.296 3.661 3.960 -0.005 0.000 0.280 50 G C 0.323 175.352 174.900 0.216 0.000 1.067 50 G CA -0.170 45.004 45.100 0.124 0.000 0.902 50 G HN 0.335 nan 8.290 nan 0.000 0.500 51 I N 0.539 121.226 120.570 0.195 0.000 2.648 51 I HA 0.229 4.396 4.170 -0.005 0.000 0.284 51 I C 1.833 177.992 176.117 0.069 0.000 1.153 51 I CA 0.955 62.324 61.300 0.115 0.000 1.426 51 I CB 1.067 39.070 38.000 0.005 0.000 1.381 51 I HN 0.352 nan 8.210 nan 0.000 0.571 52 T N 1.730 116.315 114.554 0.051 0.000 2.985 52 T HA 0.256 4.603 4.350 -0.005 0.000 0.254 52 T C 0.249 174.946 174.700 -0.005 0.000 1.021 52 T CA -0.218 61.900 62.100 0.029 0.000 0.957 52 T CB 0.345 69.239 68.868 0.043 0.000 1.047 52 T HN 0.614 nan 8.240 nan 0.000 0.511 53 K N 0.069 120.447 120.400 -0.037 0.000 2.610 53 K HA 0.589 4.906 4.320 -0.005 0.000 0.278 53 K C -2.156 174.383 176.600 -0.103 0.000 0.964 53 K CA -0.866 55.387 56.287 -0.057 0.000 0.859 53 K CB 1.874 34.347 32.500 -0.046 0.000 1.434 53 K HN 0.161 nan 8.250 nan 0.000 0.410 54 I N 2.824 123.335 120.570 -0.098 0.000 2.441 54 I HA 0.441 4.608 4.170 -0.005 0.000 0.295 54 I C -0.735 175.319 176.117 -0.104 0.000 0.994 54 I CA -1.201 60.019 61.300 -0.133 0.000 1.144 54 I CB 2.051 39.980 38.000 -0.118 0.000 1.314 54 I HN 0.215 nan 8.210 nan 0.000 0.445 55 V N 4.486 124.324 119.914 -0.126 0.000 2.604 55 V HA 0.613 4.730 4.120 -0.005 0.000 0.305 55 V C -0.115 175.936 176.094 -0.072 0.000 1.043 55 V CA -0.276 61.975 62.300 -0.083 0.000 0.888 55 V CB 2.048 33.816 31.823 -0.092 0.000 0.995 55 V HN 0.869 nan 8.190 nan 0.000 0.429 56 T N 4.368 118.921 114.554 -0.003 0.000 2.618 56 T HA 0.746 5.094 4.350 -0.005 0.000 0.286 56 T C -1.597 173.148 174.700 0.074 0.000 1.027 56 T CA -0.411 61.696 62.100 0.012 0.000 1.063 56 T CB 1.493 70.372 68.868 0.019 0.000 1.440 56 T HN 0.416 nan 8.240 nan 0.000 0.505 57 I N 1.958 122.571 120.570 0.073 0.000 2.647 57 I HA 0.371 4.539 4.170 -0.005 0.000 0.295 57 I C 0.049 176.212 176.117 0.076 0.000 1.078 57 I CA -1.083 60.278 61.300 0.102 0.000 1.048 57 I CB 2.206 40.244 38.000 0.063 0.000 1.239 57 I HN 0.785 nan 8.210 nan 0.000 0.421 58 E N 3.228 123.495 120.200 0.111 0.000 2.415 58 E HA 0.102 4.449 4.350 -0.005 0.000 0.262 58 E C 0.196 176.784 176.600 -0.020 0.000 1.038 58 E CA -0.125 56.251 56.400 -0.040 0.000 0.921 58 E CB 0.982 30.682 29.700 -0.001 0.000 0.950 58 E HN 0.723 nan 8.360 nan 0.000 0.438 59 S N 1.501 117.167 115.700 -0.056 0.000 2.589 59 S HA 0.035 4.502 4.470 -0.005 0.000 0.235 59 S C 1.499 176.042 174.600 -0.094 0.000 1.051 59 S CA -0.009 58.113 58.200 -0.130 0.000 0.978 59 S CB 0.191 63.318 63.200 -0.122 0.000 0.929 59 S HN 0.389 nan 8.310 nan 0.000 0.523 60 S N 1.717 117.396 115.700 -0.035 0.000 2.423 60 S HA 0.100 4.567 4.470 -0.005 0.000 0.231 60 S C 1.863 176.467 174.600 0.006 0.000 1.014 60 S CA 1.159 59.358 58.200 -0.002 0.000 0.965 60 S CB -0.670 62.553 63.200 0.039 0.000 0.785 60 S HN 0.769 nan 8.310 nan 0.000 0.495 61 G N 1.192 109.991 108.800 -0.001 0.000 2.572 61 G HA2 -0.002 3.956 3.960 -0.005 0.000 0.216 61 G HA3 -0.002 3.956 3.960 -0.005 0.000 0.216 61 G C 1.234 176.130 174.900 -0.007 0.000 1.133 61 G CA 0.079 45.184 45.100 0.009 0.000 0.791 61 G HN 0.471 nan 8.290 nan 0.000 0.538 62 I N 1.424 121.957 120.570 -0.062 0.000 2.127 62 I HA -0.245 3.922 4.170 -0.005 0.000 0.241 62 I C 3.296 179.394 176.117 -0.032 0.000 1.075 62 I CA 1.208 62.454 61.300 -0.090 0.000 1.334 62 I CB -0.372 37.478 38.000 -0.249 0.000 1.040 62 I HN 0.240 nan 8.210 nan 0.000 0.405 63 A N 1.193 124.001 122.820 -0.021 0.000 1.865 63 A HA -0.136 4.182 4.320 -0.005 0.000 0.217 63 A C 0.145 177.756 177.584 0.045 0.000 1.191 63 A CA 1.902 53.945 52.037 0.011 0.000 0.623 63 A CB -1.996 17.015 19.000 0.018 0.000 0.826 63 A HN 0.279 nan 8.150 nan 0.000 0.444 64 P HA -0.136 nan 4.420 nan 0.000 0.215 64 P C 1.776 179.163 177.300 0.144 0.000 1.157 64 P CA 2.058 65.240 63.100 0.136 0.000 0.868 64 P CB -0.137 31.676 31.700 0.188 0.000 0.788 65 A N -0.722 122.144 122.820 0.078 0.000 1.902 65 A HA -0.153 4.164 4.320 -0.005 0.000 0.217 65 A C 2.361 179.967 177.584 0.038 0.000 1.181 65 A CA 1.779 53.836 52.037 0.033 0.000 0.623 65 A CB -1.709 17.292 19.000 0.001 0.000 0.818 65 A HN 0.021 nan 8.150 nan 0.000 0.443 66 V N 0.035 119.972 119.914 0.039 0.000 2.295 66 V HA -0.287 3.830 4.120 -0.005 0.000 0.246 66 V C 2.683 178.802 176.094 0.041 0.000 1.049 66 V CA 2.042 64.363 62.300 0.035 0.000 1.024 66 V CB -0.649 31.190 31.823 0.027 0.000 0.648 66 V HN 0.501 nan 8.190 nan 0.000 0.447 67 M N -0.394 119.238 119.600 0.053 0.000 2.159 67 M HA -0.132 4.345 4.480 -0.005 0.000 0.263 67 M C 2.237 178.580 176.300 0.072 0.000 1.063 67 M CA 1.875 57.209 55.300 0.056 0.000 1.110 67 M CB -1.824 30.810 32.600 0.056 0.000 1.374 67 M HN 0.395 nan 8.290 nan 0.000 0.411 68 T N 0.364 114.980 114.554 0.103 0.000 2.737 68 T HA -0.064 4.284 4.350 -0.005 0.000 0.265 68 T C 1.881 176.620 174.700 0.064 0.000 1.038 68 T CA 1.678 63.850 62.100 0.120 0.000 1.144 68 T CB -0.727 68.227 68.868 0.143 0.000 0.866 68 T HN 0.592 nan 8.240 nan 0.000 0.434 69 G N 1.234 110.056 108.800 0.035 0.000 2.432 69 G HA2 -0.117 3.840 3.960 -0.005 0.000 0.219 69 G HA3 -0.117 3.840 3.960 -0.005 0.000 0.219 69 G C 1.523 176.437 174.900 0.024 0.000 1.135 69 G CA 0.587 45.697 45.100 0.017 0.000 0.767 69 G HN 0.400 nan 8.290 nan 0.000 0.550 70 L N 0.446 121.687 121.223 0.030 0.000 2.056 70 L HA 0.146 4.483 4.340 -0.005 0.000 0.207 70 L C 2.571 179.459 176.870 0.030 0.000 1.078 70 L CA 2.149 57.005 54.840 0.027 0.000 0.749 70 L CB -0.433 41.642 42.059 0.027 0.000 0.901 70 L HN 0.129 nan 8.230 nan 0.000 0.433 71 K N -0.404 120.020 120.400 0.040 0.000 2.057 71 K HA -0.033 4.285 4.320 -0.005 0.000 0.206 71 K C 1.932 178.558 176.600 0.044 0.000 1.050 71 K CA 1.645 57.957 56.287 0.043 0.000 0.935 71 K CB -0.397 32.136 32.500 0.055 0.000 0.715 71 K HN 0.413 nan 8.250 nan 0.000 0.439 72 L N -0.838 120.413 121.223 0.048 0.000 2.478 72 L HA 0.142 4.479 4.340 -0.005 0.000 0.223 72 L C 0.889 177.778 176.870 0.032 0.000 1.140 72 L CA 0.503 55.371 54.840 0.046 0.000 0.842 72 L CB -0.350 41.737 42.059 0.047 0.000 0.953 72 L HN 0.534 nan 8.230 nan 0.000 0.452 73 G N 1.269 110.084 108.800 0.025 0.000 2.225 73 G HA2 -0.206 3.752 3.960 -0.005 0.000 0.264 73 G HA3 -0.206 3.752 3.960 -0.005 0.000 0.264 73 G C -0.026 174.882 174.900 0.013 0.000 1.060 73 G CA 0.294 45.406 45.100 0.019 0.000 0.833 73 G HN 0.307 nan 8.290 nan 0.000 0.498 74 V N -3.771 116.148 119.914 0.008 0.000 3.040 74 V HA 0.972 5.089 4.120 -0.005 0.000 0.312 74 V C -2.280 173.809 176.094 -0.009 0.000 1.115 74 V CA -2.739 59.560 62.300 -0.001 0.000 0.998 74 V CB 2.076 33.895 31.823 -0.006 0.000 1.042 74 V HN 0.072 nan 8.190 nan 0.000 0.433 75 P HA 0.484 nan 4.420 nan 0.000 0.274 75 P C -1.074 176.206 177.300 -0.032 0.000 1.246 75 P CA -0.279 62.805 63.100 -0.027 0.000 0.795 75 P CB 0.908 32.584 31.700 -0.040 0.000 1.006 76 V N 1.860 121.758 119.914 -0.027 0.000 2.531 76 V HA 0.311 4.428 4.120 -0.005 0.000 0.301 76 V C -0.252 175.831 176.094 -0.018 0.000 1.034 76 V CA -0.594 61.699 62.300 -0.011 0.000 0.865 76 V CB 2.110 33.950 31.823 0.028 0.000 0.995 76 V HN 0.193 nan 8.190 nan 0.000 0.424 77 V N 5.838 125.729 119.914 -0.038 0.000 2.417 77 V HA 0.548 4.665 4.120 -0.005 0.000 0.291 77 V C -0.515 175.579 176.094 -0.000 0.000 1.024 77 V CA -0.583 61.657 62.300 -0.099 0.000 0.861 77 V CB 1.381 33.135 31.823 -0.115 0.000 0.985 77 V HN 0.771 nan 8.190 nan 0.000 0.436 78 F N 2.950 122.872 119.950 -0.047 0.000 2.444 78 F HA 0.921 5.445 4.527 -0.006 0.000 0.342 78 F C 0.335 176.130 175.800 -0.009 0.000 1.121 78 F CA -1.251 56.732 58.000 -0.029 0.000 0.997 78 F CB 0.880 39.867 39.000 -0.022 0.000 1.130 78 F HN 0.558 nan 8.300 nan 0.000 0.454 79 A N 5.098 128.005 122.820 0.145 0.000 2.462 79 A HA 0.567 4.884 4.320 -0.005 0.000 0.243 79 A C 0.137 177.828 177.584 0.179 0.000 1.076 79 A CA -0.547 51.541 52.037 0.083 0.000 0.773 79 A CB 0.241 19.278 19.000 0.062 0.000 1.010 79 A HN 0.948 nan 8.150 nan 0.000 0.493 80 R N 1.255 121.824 120.500 0.117 0.000 2.778 80 R HA 0.387 4.724 4.340 -0.005 0.000 0.277 80 R C -0.697 175.680 176.300 0.130 0.000 0.977 80 R CA -1.164 55.033 56.100 0.162 0.000 0.950 80 R CB 1.262 31.646 30.300 0.139 0.000 1.165 80 R HN 0.574 nan 8.270 nan 0.000 0.474 81 K N 2.546 123.019 120.400 0.123 0.000 2.401 81 K HA 0.071 4.389 4.320 -0.005 0.000 0.278 81 K C -0.069 176.615 176.600 0.141 0.000 1.018 81 K CA 0.365 56.716 56.287 0.107 0.000 0.981 81 K CB 0.315 32.855 32.500 0.067 0.000 0.933 81 K HN 0.587 nan 8.250 nan 0.000 0.477 82 H N 1.316 120.402 119.070 0.026 0.000 2.980 82 H HA 0.324 4.878 4.556 -0.004 0.000 0.367 82 H C -0.454 174.884 175.328 0.016 0.000 1.206 82 H CA -0.391 55.668 56.048 0.019 0.000 1.126 82 H CB 1.963 31.734 29.762 0.015 0.000 1.838 82 H HN 0.672 nan 8.280 nan 0.000 0.552 83 K N 1.405 121.397 120.400 -0.680 0.000 2.014 83 K HA 0.050 4.367 4.320 -0.005 0.000 0.138 83 K C -0.568 175.784 176.600 -0.413 0.000 2.057 83 K CA 0.069 56.172 56.287 -0.306 0.000 1.047 83 K CB 0.060 32.496 32.500 -0.106 0.000 2.102 83 K HN 0.422 nan 8.250 nan 0.000 0.436 84 S N 1.752 117.067 115.700 -0.641 0.000 2.553 84 S HA -0.095 4.372 4.470 -0.005 0.000 0.293 84 S C 0.946 175.462 174.600 -0.141 0.000 1.296 84 S CA 0.258 58.268 58.200 -0.317 0.000 1.046 84 S CB 0.654 63.697 63.200 -0.262 0.000 0.810 84 S HN 0.393 nan 8.310 nan 0.000 0.505 85 L N 3.000 124.184 121.223 -0.065 0.000 2.633 85 L HA 0.073 4.410 4.340 -0.005 0.000 0.235 85 L C 0.917 177.793 176.870 0.011 0.000 1.163 85 L CA 0.916 55.746 54.840 -0.016 0.000 0.859 85 L CB -1.113 40.935 42.059 -0.018 0.000 0.973 85 L HN 0.814 nan 8.230 nan 0.000 0.451 86 T N -2.928 111.643 114.554 0.028 0.000 2.807 86 T HA 0.576 4.923 4.350 -0.005 0.000 0.277 86 T C -0.201 174.531 174.700 0.053 0.000 1.006 86 T CA -0.893 61.228 62.100 0.036 0.000 1.006 86 T CB 0.834 69.717 68.868 0.025 0.000 1.274 86 T HN 0.071 nan 8.240 nan 0.000 0.569 87 L N 0.727 121.970 121.223 0.033 0.000 2.433 87 L HA 0.441 4.778 4.340 -0.005 0.000 0.284 87 L C 0.147 177.030 176.870 0.021 0.000 1.120 87 L CA -0.380 54.474 54.840 0.024 0.000 0.879 87 L CB -0.802 41.264 42.059 0.012 0.000 1.232 87 L HN 0.611 nan 8.230 nan 0.000 0.454 88 T N 1.673 116.240 114.554 0.021 0.000 3.016 88 T HA 0.099 4.447 4.350 -0.005 0.000 0.335 88 T C 0.020 174.705 174.700 -0.025 0.000 1.176 88 T CA -0.374 61.727 62.100 0.002 0.000 0.987 88 T CB -0.084 68.783 68.868 -0.000 0.000 1.073 88 T HN 0.622 nan 8.240 nan 0.000 0.547 89 D N 4.134 124.520 120.400 -0.023 0.000 2.472 89 D HA -0.106 4.531 4.640 -0.005 0.000 0.248 89 D C 0.545 176.817 176.300 -0.047 0.000 1.174 89 D CA 0.588 54.570 54.000 -0.031 0.000 0.883 89 D CB 0.236 41.020 40.800 -0.026 0.000 1.149 89 D HN 0.522 nan 8.370 nan 0.000 0.488 90 N N 2.784 121.454 118.700 -0.049 0.000 2.621 90 N HA -0.221 4.516 4.740 -0.005 0.000 0.269 90 N C -1.622 173.840 175.510 -0.080 0.000 1.154 90 N CA 0.205 53.218 53.050 -0.061 0.000 0.696 90 N CB -0.964 37.484 38.487 -0.065 0.000 0.878 90 N HN 0.473 nan 8.380 nan 0.000 0.550 91 L N 3.153 124.326 121.223 -0.084 0.000 2.441 91 L HA 0.540 4.877 4.340 -0.005 0.000 0.270 91 L C -0.670 176.135 176.870 -0.108 0.000 0.973 91 L CA -0.536 54.238 54.840 -0.109 0.000 0.842 91 L CB 1.451 43.426 42.059 -0.140 0.000 1.239 91 L HN 0.193 nan 8.230 nan 0.000 0.406 92 L N 4.746 125.913 121.223 -0.094 0.000 2.313 92 L HA 0.600 4.937 4.340 -0.005 0.000 0.282 92 L C 0.426 177.243 176.870 -0.088 0.000 1.092 92 L CA -0.169 54.626 54.840 -0.075 0.000 0.831 92 L CB 0.890 42.916 42.059 -0.056 0.000 1.159 92 L HN 0.742 nan 8.230 nan 0.000 0.442 93 T N 0.353 114.860 114.554 -0.079 0.000 2.887 93 T HA 0.935 5.282 4.350 -0.005 0.000 0.292 93 T C -0.629 174.055 174.700 -0.027 0.000 1.087 93 T CA -0.766 61.290 62.100 -0.074 0.000 1.009 93 T CB 2.493 71.289 68.868 -0.119 0.000 1.203 93 T HN 0.761 nan 8.240 nan 0.000 0.518 94 A N 0.700 123.518 122.820 -0.003 0.000 2.605 94 A HA 0.712 5.030 4.320 -0.005 0.000 0.294 94 A C -0.637 176.973 177.584 0.043 0.000 1.062 94 A CA -0.945 51.105 52.037 0.022 0.000 0.682 94 A CB 1.315 20.332 19.000 0.028 0.000 1.278 94 A HN 0.869 nan 8.150 nan 0.000 0.410 95 S N 0.252 115.983 115.700 0.052 0.000 2.457 95 S HA 0.610 5.077 4.470 -0.005 0.000 0.289 95 S C -0.434 174.220 174.600 0.089 0.000 1.163 95 S CA -0.473 57.769 58.200 0.069 0.000 1.078 95 S CB 1.172 64.410 63.200 0.063 0.000 0.987 95 S HN 0.799 nan 8.310 nan 0.000 0.482 96 V N 3.867 123.842 119.914 0.102 0.000 2.588 96 V HA 0.322 4.439 4.120 -0.005 0.000 0.304 96 V C -1.222 174.966 176.094 0.156 0.000 1.042 96 V CA -0.831 61.543 62.300 0.123 0.000 0.877 96 V CB 1.464 33.342 31.823 0.091 0.000 0.996 96 V HN 0.860 nan 8.190 nan 0.000 0.425 97 Y N 3.700 124.035 120.300 0.058 0.000 2.404 97 Y HA 0.456 5.004 4.550 -0.003 0.000 0.344 97 Y C 0.802 176.743 175.900 0.069 0.000 0.970 97 Y CA -0.155 57.975 58.100 0.051 0.000 1.180 97 Y CB 1.358 39.846 38.460 0.047 0.000 1.138 97 Y HN 0.693 nan 8.280 nan 0.000 0.510 98 S N 6.114 121.588 115.700 -0.377 0.000 2.525 98 S HA -0.051 4.416 4.470 -0.005 0.000 0.285 98 S C 1.004 175.396 174.600 -0.346 0.000 1.283 98 S CA -0.205 57.833 58.200 -0.272 0.000 1.072 98 S CB -0.103 62.950 63.200 -0.244 0.000 0.867 98 S HN 0.776 nan 8.310 nan 0.000 0.492 99 F N 4.511 124.346 119.950 -0.192 0.000 2.163 99 F HA -0.029 4.493 4.527 -0.007 0.000 0.297 99 F C 2.464 178.183 175.800 -0.136 0.000 1.094 99 F CA 2.048 59.981 58.000 -0.112 0.000 1.290 99 F CB -0.609 38.361 39.000 -0.050 0.000 1.017 99 F HN 0.751 nan 8.300 nan 0.000 0.483 100 T N -2.763 111.750 114.554 -0.068 0.000 3.043 100 T HA 0.011 4.358 4.350 -0.005 0.000 0.263 100 T C 1.601 176.185 174.700 -0.193 0.000 1.094 100 T CA 0.837 62.856 62.100 -0.136 0.000 1.127 100 T CB -0.227 68.610 68.868 -0.051 0.000 0.905 100 T HN 0.257 nan 8.240 nan 0.000 0.490 101 K N 0.545 120.814 120.400 -0.218 0.000 2.360 101 K HA 0.241 4.558 4.320 -0.005 0.000 0.196 101 K C 0.316 176.758 176.600 -0.263 0.000 1.049 101 K CA -0.164 56.001 56.287 -0.204 0.000 1.049 101 K CB 0.264 32.665 32.500 -0.164 0.000 0.881 101 K HN 0.221 nan 8.250 nan 0.000 0.542 102 Q N 1.270 120.809 119.800 -0.435 0.000 2.434 102 Q HA -0.173 4.164 4.340 -0.005 0.000 0.299 102 Q C -0.821 174.957 176.000 -0.370 0.000 1.286 102 Q CA 1.022 56.527 55.803 -0.497 0.000 0.872 102 Q CB -1.762 26.914 28.738 -0.103 0.000 1.193 102 Q HN 0.505 nan 8.270 nan 0.000 0.466 103 T N -3.808 110.432 114.554 -0.523 0.000 2.906 103 T HA 0.641 4.989 4.350 -0.005 0.000 0.295 103 T C -0.710 173.911 174.700 -0.131 0.000 1.075 103 T CA -1.078 60.929 62.100 -0.156 0.000 1.005 103 T CB 2.654 71.463 68.868 -0.097 0.000 1.136 103 T HN 0.238 nan 8.240 nan 0.000 0.498 104 E N 0.760 121.027 120.200 0.111 0.000 2.179 104 E HA 0.603 4.950 4.350 -0.005 0.000 0.275 104 E C -0.689 175.957 176.600 0.077 0.000 0.945 104 E CA -0.678 55.818 56.400 0.160 0.000 0.792 104 E CB 1.323 31.166 29.700 0.239 0.000 1.125 104 E HN 0.889 nan 8.360 nan 0.000 0.397 105 S N 2.808 118.549 115.700 0.068 0.000 2.651 105 S HA 0.410 4.877 4.470 -0.005 0.000 0.279 105 S C -0.977 173.668 174.600 0.075 0.000 1.148 105 S CA -1.013 57.221 58.200 0.057 0.000 0.837 105 S CB 1.830 65.051 63.200 0.035 0.000 1.138 105 S HN 0.475 nan 8.310 nan 0.000 0.478 106 Q N 0.874 120.727 119.800 0.088 0.000 2.293 106 Q HA 0.694 5.031 4.340 -0.005 0.000 0.261 106 Q C -0.625 175.442 176.000 0.113 0.000 0.960 106 Q CA -0.761 55.106 55.803 0.107 0.000 0.882 106 Q CB 1.087 29.921 28.738 0.159 0.000 1.275 106 Q HN 0.790 nan 8.270 nan 0.000 0.445 107 I N 0.019 120.636 120.570 0.079 0.000 2.822 107 I HA 1.021 5.188 4.170 -0.005 0.000 0.312 107 I C -0.709 175.426 176.117 0.030 0.000 1.011 107 I CA -1.153 60.189 61.300 0.070 0.000 1.105 107 I CB 2.045 40.080 38.000 0.059 0.000 1.291 107 I HN 0.634 nan 8.210 nan 0.000 0.474 108 A N 3.331 126.163 122.820 0.020 0.000 2.612 108 A HA 0.801 5.119 4.320 -0.005 0.000 0.293 108 A C -1.502 176.061 177.584 -0.035 0.000 1.075 108 A CA -0.565 51.445 52.037 -0.044 0.000 0.680 108 A CB 1.868 20.784 19.000 -0.141 0.000 1.279 108 A HN 0.582 nan 8.150 nan 0.000 0.411 109 V N 0.932 120.813 119.914 -0.055 0.000 2.733 109 V HA 0.450 4.567 4.120 -0.005 0.000 0.306 109 V C 0.172 176.230 176.094 -0.061 0.000 1.084 109 V CA -0.661 61.614 62.300 -0.042 0.000 0.905 109 V CB 2.212 34.017 31.823 -0.029 0.000 1.010 109 V HN 0.963 nan 8.190 nan 0.000 0.424 110 S N 2.976 118.638 115.700 -0.064 0.000 2.537 110 S HA 0.158 4.625 4.470 -0.005 0.000 0.286 110 S C 1.484 175.980 174.600 -0.173 0.000 1.299 110 S CA 0.319 58.425 58.200 -0.157 0.000 1.067 110 S CB 1.293 64.317 63.200 -0.294 0.000 0.864 110 S HN 1.115 nan 8.310 nan 0.000 0.494 111 G N 2.150 110.866 108.800 -0.141 0.000 2.462 111 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.220 111 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.220 111 G C 1.387 176.209 174.900 -0.130 0.000 1.121 111 G CA 1.279 46.314 45.100 -0.108 0.000 0.758 111 G HN 0.686 nan 8.290 nan 0.000 0.559 112 T N -0.278 114.142 114.554 -0.223 0.000 2.977 112 T HA -0.103 4.245 4.350 -0.005 0.000 0.271 112 T C 1.818 176.403 174.700 -0.192 0.000 1.105 112 T CA 1.119 63.078 62.100 -0.235 0.000 1.116 112 T CB -0.320 68.360 68.868 -0.312 0.000 0.878 112 T HN 0.459 nan 8.240 nan 0.000 0.509 113 H N -0.187 118.851 119.070 -0.054 0.000 2.539 113 H HA 0.431 4.984 4.556 -0.005 0.000 0.269 113 H C 0.118 175.415 175.328 -0.052 0.000 0.980 113 H CA 0.147 56.160 56.048 -0.058 0.000 1.152 113 H CB 0.166 29.880 29.762 -0.080 0.000 1.407 113 H HN 0.339 nan 8.280 nan 0.000 0.564 114 L N 0.877 122.124 121.223 0.041 0.000 2.436 114 L HA 0.340 4.677 4.340 -0.005 0.000 0.268 114 L C -0.236 176.632 176.870 -0.003 0.000 0.974 114 L CA -0.710 54.137 54.840 0.012 0.000 0.826 114 L CB 2.362 44.419 42.059 -0.004 0.000 1.291 114 L HN -0.013 nan 8.230 nan 0.000 0.406 115 S N -1.416 114.284 115.700 0.001 0.000 2.599 115 S HA 0.332 4.799 4.470 -0.005 0.000 0.294 115 S C 0.215 174.817 174.600 0.004 0.000 1.094 115 S CA -0.670 57.530 58.200 -0.001 0.000 0.931 115 S CB 1.817 65.019 63.200 0.002 0.000 1.093 115 S HN 0.724 nan 8.310 nan 0.000 0.488 116 D N 0.686 121.089 120.400 0.004 0.000 2.354 116 D HA -0.182 4.455 4.640 -0.005 0.000 0.216 116 D C 1.179 177.490 176.300 0.019 0.000 0.970 116 D CA 1.110 55.117 54.000 0.011 0.000 0.905 116 D CB -0.399 40.406 40.800 0.009 0.000 0.903 116 D HN 0.713 nan 8.370 nan 0.000 0.508 117 Q N -0.245 119.566 119.800 0.017 0.000 2.392 117 Q HA 0.048 4.385 4.340 -0.005 0.000 0.203 117 Q C -0.107 175.914 176.000 0.036 0.000 0.917 117 Q CA 0.023 55.839 55.803 0.021 0.000 0.939 117 Q CB 0.455 29.201 28.738 0.013 0.000 1.063 117 Q HN 0.349 nan 8.270 nan 0.000 0.516 118 D N 0.884 121.305 120.400 0.035 0.000 2.389 118 D HA 0.035 4.673 4.640 -0.005 0.000 0.247 118 D C -0.676 175.678 176.300 0.090 0.000 1.128 118 D CA 0.381 54.407 54.000 0.044 0.000 0.884 118 D CB 0.780 41.586 40.800 0.011 0.000 1.194 118 D HN 0.051 nan 8.370 nan 0.000 0.441 119 H N 1.946 120.999 119.070 -0.028 0.000 2.725 119 H HA 0.345 4.898 4.556 -0.005 0.000 0.283 119 H C -1.061 174.229 175.328 -0.064 0.000 1.110 119 H CA -0.530 55.499 56.048 -0.032 0.000 1.289 119 H CB 0.122 29.878 29.762 -0.011 0.000 1.400 119 H HN -0.054 nan 8.280 nan 0.000 0.493 120 V N 5.673 125.436 119.914 -0.253 0.000 2.567 120 V HA 0.140 4.258 4.120 -0.005 0.000 0.289 120 V C -0.173 175.683 176.094 -0.397 0.000 1.049 120 V CA -0.875 61.261 62.300 -0.272 0.000 0.969 120 V CB 1.327 33.025 31.823 -0.208 0.000 0.995 120 V HN 0.579 nan 8.190 nan 0.000 0.471 121 L N 6.326 127.322 121.223 -0.378 0.000 2.298 121 L HA 0.585 4.922 4.340 -0.005 0.000 0.284 121 L C -0.394 176.220 176.870 -0.427 0.000 1.013 121 L CA 0.198 54.725 54.840 -0.523 0.000 0.824 121 L CB 0.768 42.459 42.059 -0.613 0.000 1.221 121 L HN 0.506 nan 8.230 nan 0.000 0.418 122 I N 5.783 126.103 120.570 -0.418 0.000 2.428 122 I HA 0.349 4.516 4.170 -0.005 0.000 0.289 122 I C -0.288 175.613 176.117 -0.360 0.000 1.019 122 I CA -0.290 60.820 61.300 -0.316 0.000 1.351 122 I CB 1.051 38.892 38.000 -0.266 0.000 1.412 122 I HN 0.451 nan 8.210 nan 0.000 0.513 123 I N 4.642 125.041 120.570 -0.284 0.000 2.686 123 I HA 0.478 4.645 4.170 -0.005 0.000 0.295 123 I C -0.919 175.109 176.117 -0.148 0.000 1.114 123 I CA -0.347 60.767 61.300 -0.309 0.000 1.038 123 I CB 1.944 39.743 38.000 -0.335 0.000 1.238 123 I HN 0.516 nan 8.210 nan 0.000 0.420 124 D N 2.192 122.535 120.400 -0.095 0.000 2.622 124 D HA 0.189 4.826 4.640 -0.005 0.000 0.255 124 D C 0.230 176.550 176.300 0.033 0.000 1.246 124 D CA -0.243 53.749 54.000 -0.014 0.000 0.795 124 D CB 2.026 42.819 40.800 -0.011 0.000 1.369 124 D HN 0.567 nan 8.370 nan 0.000 0.425 125 D N 0.284 120.719 120.400 0.059 0.000 2.091 125 D HA -0.041 4.596 4.640 -0.005 0.000 0.199 125 D C 0.382 176.636 176.300 -0.077 0.000 0.980 125 D CA 1.051 55.074 54.000 0.038 0.000 0.831 125 D CB -0.049 40.823 40.800 0.119 0.000 0.987 125 D HN 0.227 nan 8.370 nan 0.000 0.460 126 F N -0.649 119.298 119.950 -0.005 0.000 2.561 126 F HA 0.481 5.005 4.527 -0.006 0.000 0.321 126 F C -0.571 175.186 175.800 -0.071 0.000 1.065 126 F CA -1.319 56.659 58.000 -0.036 0.000 0.934 126 F CB 2.251 41.214 39.000 -0.061 0.000 1.215 126 F HN -0.172 nan 8.300 nan 0.000 0.471 127 L N 2.626 123.910 121.223 0.101 0.000 2.372 127 L HA 0.788 5.125 4.340 -0.005 0.000 0.274 127 L C -0.590 176.209 176.870 -0.118 0.000 0.988 127 L CA -0.060 54.768 54.840 -0.019 0.000 0.833 127 L CB 0.680 42.716 42.059 -0.039 0.000 1.236 127 L HN 0.712 nan 8.230 nan 0.000 0.410 128 A N 3.951 126.626 122.820 -0.241 0.000 2.113 128 A HA 0.385 4.702 4.320 -0.005 0.000 0.211 128 A C 0.968 178.344 177.584 -0.348 0.000 2.359 128 A CA 0.132 51.851 52.037 -0.530 0.000 1.274 128 A CB 0.087 18.357 19.000 -1.217 0.000 1.160 128 A HN 0.637 nan 8.150 nan 0.000 0.585 129 N N -0.324 118.243 118.700 -0.222 0.000 2.280 129 N HA 0.221 4.958 4.740 -0.005 0.000 0.192 129 N C 0.942 176.495 175.510 0.071 0.000 1.109 129 N CA 1.122 54.182 53.050 0.017 0.000 0.855 129 N CB 0.923 39.539 38.487 0.216 0.000 0.974 129 N HN 0.928 nan 8.380 nan 0.000 0.482 130 G N 0.678 109.492 108.800 0.023 0.000 2.159 130 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.256 130 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.256 130 G C 1.058 176.036 174.900 0.129 0.000 0.977 130 G CA 0.306 45.417 45.100 0.019 0.000 0.652 130 G HN 0.217 nan 8.290 nan 0.000 0.531 131 Q N 0.086 119.998 119.800 0.187 0.000 2.030 131 Q HA -0.042 4.295 4.340 -0.005 0.000 0.204 131 Q C 3.059 179.154 176.000 0.158 0.000 0.986 131 Q CA 2.366 58.301 55.803 0.221 0.000 0.843 131 Q CB -0.768 28.108 28.738 0.230 0.000 0.904 131 Q HN 1.015 nan 8.270 nan 0.000 0.420 132 A N 1.111 123.990 122.820 0.099 0.000 1.902 132 A HA -0.109 4.209 4.320 -0.005 0.000 0.217 132 A C 2.358 179.959 177.584 0.029 0.000 1.181 132 A CA 2.135 54.210 52.037 0.063 0.000 0.623 132 A CB -0.782 18.247 19.000 0.047 0.000 0.818 132 A HN 0.381 nan 8.150 nan 0.000 0.443 133 A N -1.052 121.756 122.820 -0.020 0.000 1.883 133 A HA -0.222 4.095 4.320 -0.005 0.000 0.217 133 A C 2.083 179.622 177.584 -0.075 0.000 1.186 133 A CA 1.717 53.700 52.037 -0.089 0.000 0.624 133 A CB -1.005 17.897 19.000 -0.163 0.000 0.822 133 A HN 0.653 nan 8.150 nan 0.000 0.444 134 H N -0.588 118.497 119.070 0.025 0.000 2.352 134 H HA -0.130 4.427 4.556 0.001 0.000 0.299 134 H C 2.498 177.837 175.328 0.019 0.000 1.097 134 H CA 1.450 57.517 56.048 0.032 0.000 1.311 134 H CB -0.858 28.930 29.762 0.044 0.000 1.377 134 H HN 0.504 nan 8.280 nan 0.000 0.504 135 G N 0.861 109.750 108.800 0.149 0.000 2.440 135 G HA2 -0.207 3.751 3.960 -0.005 0.000 0.218 135 G HA3 -0.207 3.751 3.960 -0.005 0.000 0.218 135 G C 2.002 176.926 174.900 0.039 0.000 1.154 135 G CA 0.711 45.863 45.100 0.086 0.000 0.767 135 G HN 0.274 nan 8.290 nan 0.000 0.552 136 L N 0.024 121.254 121.223 0.012 0.000 2.027 136 L HA -0.076 4.262 4.340 -0.005 0.000 0.206 136 L C 3.031 179.869 176.870 -0.053 0.000 1.074 136 L CA 0.465 55.288 54.840 -0.029 0.000 0.745 136 L CB -0.572 41.453 42.059 -0.057 0.000 0.898 136 L HN 0.093 nan 8.230 nan 0.000 0.433 137 V N -0.653 119.229 119.914 -0.054 0.000 2.282 137 V HA -0.360 3.757 4.120 -0.005 0.000 0.249 137 V C 2.764 178.846 176.094 -0.021 0.000 1.057 137 V CA 2.175 64.429 62.300 -0.077 0.000 1.032 137 V CB -0.477 31.340 31.823 -0.009 0.000 0.645 137 V HN 0.498 nan 8.190 nan 0.000 0.447 138 S N -0.564 115.152 115.700 0.027 0.000 2.359 138 S HA -0.198 4.269 4.470 -0.005 0.000 0.224 138 S C 1.909 176.510 174.600 0.001 0.000 1.035 138 S CA 2.026 60.243 58.200 0.028 0.000 1.018 138 S CB -0.392 62.832 63.200 0.040 0.000 0.876 138 S HN 0.513 nan 8.310 nan 0.000 0.448 139 I N 0.958 121.522 120.570 -0.011 0.000 2.179 139 I HA -0.142 4.025 4.170 -0.005 0.000 0.242 139 I C 2.320 178.416 176.117 -0.034 0.000 1.088 139 I CA 1.131 62.416 61.300 -0.024 0.000 1.357 139 I CB -0.459 37.525 38.000 -0.027 0.000 1.051 139 I HN 0.214 nan 8.210 nan 0.000 0.409 140 V N 0.836 120.719 119.914 -0.052 0.000 2.343 140 V HA -0.257 3.861 4.120 -0.005 0.000 0.247 140 V C 2.455 178.523 176.094 -0.043 0.000 1.051 140 V CA 1.622 63.883 62.300 -0.065 0.000 1.036 140 V CB -0.693 31.060 31.823 -0.117 0.000 0.654 140 V HN 0.352 nan 8.190 nan 0.000 0.451 141 K N -0.008 120.375 120.400 -0.028 0.000 2.211 141 K HA -0.122 4.195 4.320 -0.005 0.000 0.203 141 K C 2.092 178.693 176.600 0.003 0.000 1.050 141 K CA 1.079 57.367 56.287 0.002 0.000 0.945 141 K CB -0.428 32.091 32.500 0.031 0.000 0.732 141 K HN 0.565 nan 8.250 nan 0.000 0.451 142 Q N -0.046 119.750 119.800 -0.006 0.000 2.226 142 Q HA -0.029 4.308 4.340 -0.005 0.000 0.204 142 Q C 1.674 177.666 176.000 -0.013 0.000 0.975 142 Q CA 1.280 57.078 55.803 -0.009 0.000 0.866 142 Q CB -0.043 28.686 28.738 -0.016 0.000 0.915 142 Q HN 0.297 nan 8.270 nan 0.000 0.440 143 A N -0.353 122.457 122.820 -0.016 0.000 2.218 143 A HA 0.293 4.611 4.320 -0.005 0.000 0.209 143 A C 1.500 179.079 177.584 -0.007 0.000 1.168 143 A CA 0.741 52.768 52.037 -0.017 0.000 0.804 143 A CB -0.119 18.869 19.000 -0.021 0.000 0.834 143 A HN 0.432 nan 8.150 nan 0.000 0.482 144 G N -1.790 107.009 108.800 -0.001 0.000 2.143 144 G HA2 0.056 4.013 3.960 -0.005 0.000 0.249 144 G HA3 0.056 4.013 3.960 -0.005 0.000 0.249 144 G C 0.466 175.376 174.900 0.016 0.000 0.981 144 G CA 0.449 45.555 45.100 0.010 0.000 0.665 144 G HN 1.535 nan 8.290 nan 0.000 0.528 145 A N -0.067 122.758 122.820 0.007 0.000 2.287 145 A HA 0.831 5.148 4.320 -0.005 0.000 0.273 145 A C 0.930 178.528 177.584 0.023 0.000 1.091 145 A CA 0.839 52.884 52.037 0.013 0.000 0.817 145 A CB 0.595 19.587 19.000 -0.013 0.000 1.069 145 A HN 1.881 nan 8.150 nan 0.000 0.492 146 S N -0.126 115.612 115.700 0.064 0.000 2.687 146 S HA 0.751 5.218 4.470 -0.005 0.000 0.283 146 S C -0.405 174.169 174.600 -0.042 0.000 1.170 146 S CA -0.551 57.710 58.200 0.102 0.000 1.008 146 S CB 0.818 64.176 63.200 0.263 0.000 1.026 146 S HN 0.500 nan 8.310 nan 0.000 0.541 147 I N 1.226 121.731 120.570 -0.109 0.000 2.389 147 I HA 0.427 4.594 4.170 -0.005 0.000 0.288 147 I C 0.830 176.768 176.117 -0.298 0.000 0.999 147 I CA -0.906 60.178 61.300 -0.359 0.000 1.129 147 I CB 1.906 39.474 38.000 -0.721 0.000 1.288 147 I HN 0.912 nan 8.210 nan 0.000 0.444 148 A N 4.624 127.131 122.820 -0.522 0.000 2.081 148 A HA 0.621 4.939 4.320 -0.005 0.000 0.214 148 A C 0.962 178.551 177.584 0.009 0.000 1.158 148 A CA 0.831 52.688 52.037 -0.300 0.000 0.724 148 A CB 0.010 18.737 19.000 -0.454 0.000 0.826 148 A HN 0.921 nan 8.150 nan 0.000 0.463 149 G N -1.735 106.968 108.800 -0.161 0.000 2.320 149 G HA2 0.409 4.366 3.960 -0.005 0.000 0.297 149 G HA3 0.409 4.366 3.960 -0.005 0.000 0.297 149 G C -1.603 173.159 174.900 -0.229 0.000 1.344 149 G CA -0.652 44.452 45.100 0.006 0.000 0.851 149 G HN 0.293 nan 8.290 nan 0.000 0.567 150 I N 0.862 121.393 120.570 -0.065 0.000 2.447 150 I HA 0.558 4.725 4.170 -0.005 0.000 0.287 150 I C 0.543 176.597 176.117 -0.105 0.000 1.023 150 I CA -0.771 60.434 61.300 -0.159 0.000 1.083 150 I CB 2.205 40.148 38.000 -0.096 0.000 1.245 150 I HN 0.741 nan 8.210 nan 0.000 0.434 151 G N 7.385 115.985 108.800 -0.334 0.000 2.335 151 G HA2 0.683 4.640 3.960 -0.005 0.000 0.316 151 G HA3 0.683 4.640 3.960 -0.005 0.000 0.316 151 G C -0.674 174.082 174.900 -0.239 0.000 1.129 151 G CA -0.268 44.568 45.100 -0.440 0.000 0.899 151 G HN 0.324 nan 8.290 nan 0.000 0.448 152 I N 2.897 123.549 120.570 0.137 0.000 2.509 152 I HA 0.198 4.365 4.170 -0.005 0.000 0.293 152 I C 1.007 177.307 176.117 0.304 0.000 1.020 152 I CA -0.636 60.757 61.300 0.155 0.000 1.088 152 I CB 1.890 39.924 38.000 0.057 0.000 1.267 152 I HN 0.257 nan 8.210 nan 0.000 0.430 153 V N 6.107 126.124 119.914 0.171 0.000 2.379 153 V HA 0.086 4.203 4.120 -0.005 0.000 0.243 153 V C 0.791 176.820 176.094 -0.108 0.000 1.035 153 V CA 1.355 63.679 62.300 0.040 0.000 1.035 153 V CB 0.149 31.964 31.823 -0.014 0.000 0.673 153 V HN 0.497 nan 8.190 nan 0.000 0.457 154 I N 0.650 121.039 120.570 -0.301 0.000 2.468 154 I HA 0.380 4.548 4.170 -0.005 0.000 0.285 154 I C -0.498 175.474 176.117 -0.242 0.000 1.039 154 I CA -0.197 60.886 61.300 -0.363 0.000 1.074 154 I CB 2.025 39.547 38.000 -0.796 0.000 1.228 154 I HN 0.213 nan 8.210 nan 0.000 0.436 155 E N 6.957 127.120 120.200 -0.063 0.000 2.171 155 E HA 0.353 4.700 4.350 -0.005 0.000 0.271 155 E C -0.985 175.598 176.600 -0.029 0.000 0.916 155 E CA -0.829 55.553 56.400 -0.030 0.000 0.774 155 E CB 1.512 31.207 29.700 -0.008 0.000 1.128 155 E HN 0.433 nan 8.360 nan 0.000 0.403 156 K N 3.045 123.367 120.400 -0.129 0.000 2.244 156 K HA 0.177 4.495 4.320 -0.005 0.000 0.263 156 K C 0.553 176.919 176.600 -0.391 0.000 1.103 156 K CA -0.162 55.919 56.287 -0.344 0.000 0.966 156 K CB 0.826 32.930 32.500 -0.661 0.000 1.429 156 K HN 0.439 nan 8.250 nan 0.000 0.434 157 S N 1.662 117.287 115.700 -0.125 0.000 2.419 157 S HA -0.169 4.298 4.470 -0.005 0.000 0.235 157 S C 1.291 175.887 174.600 -0.007 0.000 1.019 157 S CA 1.194 59.377 58.200 -0.028 0.000 0.982 157 S CB -0.254 62.993 63.200 0.077 0.000 0.789 157 S HN 0.685 nan 8.310 nan 0.000 0.490 158 F N 1.245 121.207 119.950 0.021 0.000 2.802 158 F HA 0.327 4.852 4.527 -0.003 0.000 0.300 158 F C 0.552 176.368 175.800 0.026 0.000 1.168 158 F CA -0.504 57.510 58.000 0.023 0.000 1.433 158 F CB -0.561 38.452 39.000 0.021 0.000 1.115 158 F HN 0.068 nan 8.300 nan 0.000 0.582 159 Q N 2.257 121.833 119.800 -0.372 0.000 2.266 159 Q HA 0.239 4.576 4.340 -0.005 0.000 0.261 159 Q C -1.678 174.259 176.000 -0.105 0.000 0.985 159 Q CA -2.274 53.390 55.803 -0.233 0.000 0.873 159 Q CB 1.575 30.056 28.738 -0.428 0.000 1.306 159 Q HN -0.085 nan 8.270 nan 0.000 0.447 160 P HA -0.167 nan 4.420 nan 0.000 0.228 160 P C 0.982 178.287 177.300 0.008 0.000 1.151 160 P CA 1.134 64.242 63.100 0.013 0.000 0.770 160 P CB 0.157 31.886 31.700 0.049 0.000 0.786 161 G N 1.387 110.169 108.800 -0.031 0.000 2.491 161 G HA2 -0.307 3.651 3.960 -0.005 0.000 0.218 161 G HA3 -0.307 3.651 3.960 -0.005 0.000 0.218 161 G C 1.906 176.791 174.900 -0.026 0.000 1.180 161 G CA 0.557 45.642 45.100 -0.026 0.000 0.774 161 G HN 0.194 nan 8.290 nan 0.000 0.562 162 R N 0.888 121.364 120.500 -0.040 0.000 2.082 162 R HA -0.111 4.227 4.340 -0.005 0.000 0.234 162 R C 2.170 178.472 176.300 0.005 0.000 1.136 162 R CA 2.106 58.193 56.100 -0.021 0.000 0.935 162 R CB -0.953 29.335 30.300 -0.020 0.000 0.842 162 R HN 0.285 nan 8.270 nan 0.000 0.430 163 D N 0.385 120.794 120.400 0.014 0.000 2.149 163 D HA -0.177 4.461 4.640 -0.005 0.000 0.198 163 D C 1.783 178.109 176.300 0.043 0.000 0.990 163 D CA 1.060 55.077 54.000 0.028 0.000 0.839 163 D CB -0.174 40.644 40.800 0.031 0.000 0.948 163 D HN 0.479 nan 8.370 nan 0.000 0.460 164 E N -0.215 120.021 120.200 0.061 0.000 2.150 164 E HA -0.133 4.215 4.350 -0.005 0.000 0.193 164 E C 2.033 178.713 176.600 0.133 0.000 0.985 164 E CA 0.185 56.651 56.400 0.110 0.000 0.814 164 E CB 0.089 29.886 29.700 0.163 0.000 0.752 164 E HN 0.052 nan 8.360 nan 0.000 0.466 165 L N 0.418 121.674 121.223 0.054 0.000 2.072 165 L HA -0.109 4.228 4.340 -0.005 0.000 0.205 165 L C 2.398 179.294 176.870 0.044 0.000 1.079 165 L CA 1.258 56.091 54.840 -0.012 0.000 0.752 165 L CB -0.369 41.627 42.059 -0.106 0.000 0.906 165 L HN 0.139 nan 8.230 nan 0.000 0.436 166 V N -3.739 116.197 119.914 0.036 0.000 3.078 166 V HA -0.170 3.947 4.120 -0.005 0.000 0.265 166 V C 2.234 178.338 176.094 0.017 0.000 1.122 166 V CA 1.214 63.534 62.300 0.033 0.000 1.141 166 V CB -1.219 30.620 31.823 0.028 0.000 0.735 166 V HN 0.403 nan 8.190 nan 0.000 0.498 167 K N 0.610 121.029 120.400 0.032 0.000 2.211 167 K HA 0.080 4.397 4.320 -0.005 0.000 0.203 167 K C 1.935 178.527 176.600 -0.012 0.000 1.050 167 K CA 1.505 57.804 56.287 0.020 0.000 0.945 167 K CB -0.288 32.239 32.500 0.046 0.000 0.732 167 K HN 0.505 nan 8.250 nan 0.000 0.451 168 L N -0.521 120.694 121.223 -0.012 0.000 2.376 168 L HA 0.018 4.355 4.340 -0.005 0.000 0.219 168 L C 1.330 177.998 176.870 -0.338 0.000 1.133 168 L CA 0.767 55.538 54.840 -0.115 0.000 0.816 168 L CB -0.381 41.680 42.059 0.002 0.000 0.933 168 L HN 0.448 nan 8.230 nan 0.000 0.449 169 G N -1.003 107.661 108.800 -0.226 0.000 2.141 169 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.231 169 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.231 169 G C -0.053 174.699 174.900 -0.246 0.000 0.984 169 G CA -0.468 44.491 45.100 -0.234 0.000 0.660 169 G HN 0.341 nan 8.290 nan 0.000 0.525 170 Y N 0.530 120.846 120.300 0.026 0.000 2.327 170 Y HA 0.479 5.028 4.550 -0.001 0.000 0.336 170 Y C 1.190 177.113 175.900 0.038 0.000 1.035 170 Y CA -0.948 57.168 58.100 0.027 0.000 1.165 170 Y CB 0.816 39.277 38.460 0.002 0.000 1.181 170 Y HN 0.189 nan 8.280 nan 0.000 0.494 171 R N 2.711 123.353 120.500 0.237 0.000 2.502 171 R HA 0.175 4.513 4.340 -0.005 0.000 0.292 171 R C -1.422 174.992 176.300 0.191 0.000 0.998 171 R CA -0.015 56.191 56.100 0.177 0.000 1.056 171 R CB 0.174 30.583 30.300 0.182 0.000 0.939 171 R HN 0.513 nan 8.270 nan 0.000 0.411 172 V N 5.629 125.623 119.914 0.132 0.000 2.334 172 V HA 0.187 4.304 4.120 -0.005 0.000 0.281 172 V C -0.462 175.706 176.094 0.124 0.000 1.016 172 V CA -0.512 61.858 62.300 0.118 0.000 0.832 172 V CB 1.473 33.337 31.823 0.069 0.000 0.999 172 V HN 0.750 nan 8.190 nan 0.000 0.439 173 E N 3.094 123.409 120.200 0.191 0.000 2.073 173 E HA 0.402 4.750 4.350 -0.005 0.000 0.269 173 E C -0.640 176.108 176.600 0.246 0.000 0.917 173 E CA -0.201 56.321 56.400 0.204 0.000 0.757 173 E CB 1.768 31.640 29.700 0.287 0.000 1.111 173 E HN 0.529 nan 8.360 nan 0.000 0.410 174 S N 3.563 119.357 115.700 0.156 0.000 2.429 174 S HA 0.281 4.748 4.470 -0.005 0.000 0.302 174 S C 1.666 176.321 174.600 0.091 0.000 1.115 174 S CA -0.569 57.712 58.200 0.135 0.000 1.095 174 S CB 0.871 64.115 63.200 0.073 0.000 0.987 174 S HN 0.433 nan 8.310 nan 0.000 0.474 175 L N 1.550 122.810 121.223 0.062 0.000 2.141 175 L HA 0.066 4.404 4.340 -0.005 0.000 0.209 175 L C 1.109 177.952 176.870 -0.044 0.000 1.094 175 L CA 0.719 55.525 54.840 -0.056 0.000 0.763 175 L CB -0.304 41.630 42.059 -0.207 0.000 0.908 175 L HN 0.643 nan 8.230 nan 0.000 0.437 176 A N 0.341 123.162 122.820 0.002 0.000 2.359 176 A HA 0.674 4.991 4.320 -0.005 0.000 0.303 176 A C -0.630 177.034 177.584 0.133 0.000 1.066 176 A CA -0.535 51.542 52.037 0.066 0.000 0.730 176 A CB 1.013 20.083 19.000 0.117 0.000 1.211 176 A HN 0.132 nan 8.150 nan 0.000 0.439 177 R N 2.286 122.909 120.500 0.205 0.000 2.360 177 R HA 0.516 4.853 4.340 -0.005 0.000 0.318 177 R C -1.210 175.251 176.300 0.269 0.000 0.950 177 R CA -0.358 55.851 56.100 0.181 0.000 0.837 177 R CB 1.723 32.097 30.300 0.124 0.000 1.165 177 R HN 0.676 nan 8.270 nan 0.000 0.458 178 I N 2.695 123.376 120.570 0.187 0.000 2.331 178 I HA 0.048 4.216 4.170 -0.005 0.000 0.292 178 I C 1.475 177.738 176.117 0.243 0.000 0.998 178 I CA -0.044 61.338 61.300 0.137 0.000 1.267 178 I CB 1.760 39.831 38.000 0.118 0.000 1.386 178 I HN 0.671 nan 8.210 nan 0.000 0.476 179 Q N 4.037 123.944 119.800 0.178 0.000 2.250 179 Q HA 0.039 4.376 4.340 -0.005 0.000 0.200 179 Q C 0.378 176.464 176.000 0.143 0.000 0.941 179 Q CA 0.652 56.577 55.803 0.203 0.000 0.872 179 Q CB 0.631 29.433 28.738 0.107 0.000 0.965 179 Q HN 0.674 nan 8.270 nan 0.000 0.480 180 S N -1.452 114.224 115.700 -0.039 0.000 2.550 180 S HA 0.432 4.899 4.470 -0.005 0.000 0.270 180 S C -0.581 173.856 174.600 -0.272 0.000 1.145 180 S CA -0.759 57.234 58.200 -0.345 0.000 0.852 180 S CB 1.282 64.329 63.200 -0.254 0.000 1.119 180 S HN 0.314 nan 8.310 nan 0.000 0.465 181 L N 1.833 122.825 121.223 -0.385 0.000 2.966 181 L HA 0.384 4.722 4.340 -0.005 0.000 0.262 181 L C 0.473 177.251 176.870 -0.154 0.000 1.165 181 L CA -0.097 54.640 54.840 -0.172 0.000 0.978 181 L CB 0.373 42.407 42.059 -0.042 0.000 1.337 181 L HN 0.639 nan 8.230 nan 0.000 0.563 182 E N 1.346 121.423 120.200 -0.205 0.000 2.436 182 E HA -0.045 4.302 4.350 -0.005 0.000 0.262 182 E C -0.046 176.503 176.600 -0.085 0.000 1.063 182 E CA 0.195 56.513 56.400 -0.136 0.000 0.944 182 E CB 0.245 29.859 29.700 -0.143 0.000 0.950 182 E HN 0.129 nan 8.360 nan 0.000 0.444 183 E N 0.336 120.502 120.200 -0.058 0.000 2.637 183 E HA -0.250 4.097 4.350 -0.005 0.000 0.265 183 E C 0.415 176.998 176.600 -0.029 0.000 1.073 183 E CA 0.201 56.578 56.400 -0.038 0.000 0.778 183 E CB -1.716 27.962 29.700 -0.036 0.000 1.362 183 E HN 0.971 nan 8.360 nan 0.000 0.413 184 G N 0.767 109.550 108.800 -0.028 0.000 2.283 184 G HA2 -0.386 3.571 3.960 -0.005 0.000 0.280 184 G HA3 -0.386 3.571 3.960 -0.005 0.000 0.280 184 G C -0.008 174.883 174.900 -0.016 0.000 1.029 184 G CA 1.292 46.383 45.100 -0.015 0.000 0.840 184 G HN 0.342 nan 8.290 nan 0.000 0.505 185 K N -0.672 119.708 120.400 -0.034 0.000 2.464 185 K HA 0.605 4.922 4.320 -0.005 0.000 0.253 185 K C -0.466 176.087 176.600 -0.079 0.000 0.933 185 K CA -0.920 55.343 56.287 -0.040 0.000 0.801 185 K CB 2.116 34.595 32.500 -0.034 0.000 1.271 185 K HN 0.035 nan 8.250 nan 0.000 0.430 186 V N 2.944 122.795 119.914 -0.106 0.000 2.364 186 V HA 0.267 4.384 4.120 -0.005 0.000 0.272 186 V C -0.559 175.333 176.094 -0.337 0.000 1.036 186 V CA -0.447 61.709 62.300 -0.239 0.000 0.880 186 V CB 1.166 32.803 31.823 -0.311 0.000 0.991 186 V HN 0.717 nan 8.190 nan 0.000 0.460 187 S N 5.512 121.031 115.700 -0.301 0.000 2.456 187 S HA 0.685 5.153 4.470 -0.005 0.000 0.316 187 S C -0.527 173.939 174.600 -0.223 0.000 1.089 187 S CA -0.383 57.703 58.200 -0.190 0.000 1.101 187 S CB 0.689 63.844 63.200 -0.076 0.000 0.995 187 S HN 0.429 nan 8.310 nan 0.000 0.468 188 F N 1.211 121.192 119.950 0.051 0.000 2.371 188 F HA 0.338 4.862 4.527 -0.005 0.000 0.329 188 F C 0.659 176.489 175.800 0.050 0.000 1.107 188 F CA -0.993 57.040 58.000 0.056 0.000 1.137 188 F CB 0.461 39.483 39.000 0.038 0.000 1.214 188 F HN 0.165 nan 8.300 nan 0.000 0.536 189 V N 2.310 122.375 119.914 0.252 0.000 2.540 189 V HA 0.195 4.313 4.120 -0.005 0.000 0.297 189 V C 0.646 176.817 176.094 0.128 0.000 1.024 189 V CA -0.107 62.286 62.300 0.155 0.000 1.105 189 V CB -0.168 31.732 31.823 0.129 0.000 0.938 189 V HN 0.862 nan 8.190 nan 0.000 0.482 190 Q N 0.000 119.856 119.800 0.094 0.000 2.315 190 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 190 Q CA 0.000 55.844 55.803 0.068 0.000 1.022 190 Q CB 0.000 28.770 28.738 0.054 0.000 1.108 190 Q HN 0.000 nan 8.270 nan 0.000 0.481