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 3aa7_1_A DATA FIRST_RESID 8 DATA SEQUENCE VSDEEKVRIA AKFITHAPPG EFNEVFNDVR LLLNNDNLLR EGAAHAFAQY DATA SEQUENCE NMDQFTPVKI EGYDDQVLIT EHGDLGNGRF LDPRNKISFK FDHLRKEASD DATA SEQUENCE PQPEDTESAL KQWRDACDSA LRAYVKDHYP NGFCTVYGKS IDGQQTIIAC DATA SEQUENCE IESHQFQPKN FWNGRWRSEW KFTITPPTAQ VAAVLKIQVH YYEDGNVQLV DATA SEQUENCE SHKDIQDSVQ VSSDVQTAKE FIKIIENAEN EYQTAISENY QTMSDTTFKA DATA SEQUENCE LRRQLPVTRT KIDWNKILS 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.085 176.094 -0.015 0.000 1.182 8 V CA 0.000 62.292 62.300 -0.014 0.000 1.235 8 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 9 S N 2.465 118.155 115.700 -0.017 0.000 2.589 9 S HA 0.180 4.651 4.470 0.002 0.000 0.265 9 S C 0.820 175.409 174.600 -0.018 0.000 1.342 9 S CA 0.186 58.376 58.200 -0.016 0.000 1.005 9 S CB 0.857 64.047 63.200 -0.017 0.000 0.909 9 S HN 0.731 nan 8.310 nan 0.000 0.555 10 D N 1.116 121.506 120.400 -0.015 0.000 2.149 10 D HA -0.153 4.488 4.640 0.002 0.000 0.198 10 D C 2.111 178.399 176.300 -0.020 0.000 0.990 10 D CA 1.872 55.863 54.000 -0.016 0.000 0.839 10 D CB -0.364 40.430 40.800 -0.010 0.000 0.948 10 D HN 0.933 nan 8.370 nan 0.000 0.460 11 E N 0.645 120.832 120.200 -0.021 0.000 2.077 11 E HA -0.206 4.145 4.350 0.002 0.000 0.193 11 E C 1.710 178.290 176.600 -0.033 0.000 0.989 11 E CA 0.922 57.307 56.400 -0.025 0.000 0.800 11 E CB -0.149 29.536 29.700 -0.026 0.000 0.746 11 E HN 0.095 nan 8.360 nan 0.000 0.452 12 E N 1.360 121.539 120.200 -0.034 0.000 2.047 12 E HA -0.119 4.232 4.350 0.002 0.000 0.191 12 E C 1.995 178.559 176.600 -0.060 0.000 0.987 12 E CA 1.011 57.385 56.400 -0.045 0.000 0.799 12 E CB -0.056 29.620 29.700 -0.039 0.000 0.752 12 E HN 0.343 nan 8.360 nan 0.000 0.449 13 K N 0.319 120.689 120.400 -0.050 0.000 2.032 13 K HA -0.107 4.214 4.320 0.002 0.000 0.209 13 K C 2.173 178.731 176.600 -0.071 0.000 1.048 13 K CA 1.161 57.412 56.287 -0.059 0.000 0.927 13 K CB -0.320 32.158 32.500 -0.036 0.000 0.712 13 K HN -0.017 nan 8.250 nan 0.000 0.441 14 V N 1.613 121.499 119.914 -0.047 0.000 2.809 14 V HA -0.175 3.946 4.120 0.002 0.000 0.256 14 V C 2.352 178.420 176.094 -0.043 0.000 1.080 14 V CA 1.260 63.539 62.300 -0.035 0.000 1.102 14 V CB -0.383 31.435 31.823 -0.009 0.000 0.705 14 V HN 0.265 nan 8.190 nan 0.000 0.475 15 R N -0.131 120.337 120.500 -0.053 0.000 2.073 15 R HA -0.136 4.205 4.340 0.002 0.000 0.234 15 R C 2.197 178.422 176.300 -0.125 0.000 1.134 15 R CA 2.275 58.341 56.100 -0.056 0.000 0.952 15 R CB -0.345 29.921 30.300 -0.057 0.000 0.850 15 R HN 0.540 nan 8.270 nan 0.000 0.433 16 I N 0.713 121.162 120.570 -0.202 0.000 2.179 16 I HA -0.248 3.923 4.170 0.002 0.000 0.242 16 I C 2.644 178.438 176.117 -0.538 0.000 1.088 16 I CA 1.259 62.303 61.300 -0.427 0.000 1.357 16 I CB -0.492 37.248 38.000 -0.433 0.000 1.051 16 I HN 0.290 nan 8.210 nan 0.000 0.409 17 A N 0.966 123.618 122.820 -0.279 0.000 1.892 17 A HA -0.265 4.056 4.320 0.002 0.000 0.218 17 A C 2.556 180.109 177.584 -0.051 0.000 1.188 17 A CA 2.285 54.249 52.037 -0.121 0.000 0.631 17 A CB -0.989 17.989 19.000 -0.035 0.000 0.822 17 A HN 0.460 nan 8.150 nan 0.000 0.447 18 A N -0.494 122.286 122.820 -0.067 0.000 1.902 18 A HA -0.193 4.128 4.320 0.002 0.000 0.217 18 A C 2.150 179.700 177.584 -0.057 0.000 1.181 18 A CA 2.103 54.095 52.037 -0.075 0.000 0.623 18 A CB -0.505 18.466 19.000 -0.048 0.000 0.818 18 A HN 0.583 nan 8.150 nan 0.000 0.443 19 K N -0.955 119.406 120.400 -0.065 0.000 2.009 19 K HA -0.150 4.171 4.320 0.002 0.000 0.210 19 K C 1.830 178.520 176.600 0.150 0.000 1.049 19 K CA 1.799 58.080 56.287 -0.010 0.000 0.929 19 K CB -0.387 32.103 32.500 -0.016 0.000 0.714 19 K HN 0.554 nan 8.250 nan 0.000 0.440 20 F N 0.828 120.820 119.950 0.070 0.000 2.095 20 F HA -0.242 4.286 4.527 0.002 0.000 0.298 20 F C 2.328 178.147 175.800 0.032 0.000 1.104 20 F CA 0.629 58.672 58.000 0.073 0.000 1.232 20 F CB -0.187 38.824 39.000 0.019 0.000 0.987 20 F HN 0.031 nan 8.300 nan 0.000 0.475 21 I N 0.393 121.091 120.570 0.214 0.000 2.208 21 I HA -0.330 3.840 4.170 0.002 0.000 0.245 21 I C 2.612 178.815 176.117 0.143 0.000 1.097 21 I CA 1.970 63.343 61.300 0.122 0.000 1.363 21 I CB -0.706 37.418 38.000 0.206 0.000 1.051 21 I HN 0.248 nan 8.210 nan 0.000 0.413 22 T N -2.774 111.824 114.554 0.072 0.000 2.929 22 T HA -0.221 4.130 4.350 0.002 0.000 0.271 22 T C 1.322 176.012 174.700 -0.017 0.000 1.085 22 T CA 1.383 63.491 62.100 0.014 0.000 1.125 22 T CB -0.691 68.029 68.868 -0.246 0.000 0.874 22 T HN 0.487 nan 8.240 nan 0.000 0.494 23 H N 1.035 120.242 119.070 0.229 0.000 2.517 23 H HA 0.666 5.223 4.556 0.001 0.000 0.282 23 H C 1.078 176.496 175.328 0.149 0.000 1.023 23 H CA -0.348 55.806 56.048 0.177 0.000 1.169 23 H CB -0.043 29.802 29.762 0.137 0.000 1.454 23 H HN 0.522 nan 8.280 nan 0.000 0.556 24 A N 2.243 125.218 122.820 0.258 0.000 2.546 24 A HA 0.136 4.457 4.320 0.002 0.000 0.243 24 A C -2.036 175.719 177.584 0.285 0.000 1.063 24 A CA -1.104 51.028 52.037 0.159 0.000 0.757 24 A CB 0.059 19.036 19.000 -0.039 0.000 0.991 24 A HN 0.122 nan 8.150 nan 0.000 0.503 25 P HA 0.173 nan 4.420 nan 0.000 0.269 25 P C -2.530 174.896 177.300 0.210 0.000 1.217 25 P CA -0.994 62.177 63.100 0.118 0.000 0.783 25 P CB -0.378 31.315 31.700 -0.012 0.000 0.898 26 P HA 0.004 nan 4.420 nan 0.000 0.265 26 P C 0.904 178.064 177.300 -0.234 0.000 1.193 26 P CA 1.085 64.285 63.100 0.167 0.000 0.765 26 P CB -0.030 31.886 31.700 0.359 0.000 0.823 27 G N 2.405 110.826 108.800 -0.631 0.000 2.159 27 G HA2 -0.267 3.693 3.960 0.002 0.000 0.256 27 G HA3 -0.267 3.693 3.960 0.002 0.000 0.256 27 G C 0.331 174.989 174.900 -0.403 0.000 0.977 27 G CA 0.103 44.456 45.100 -1.245 0.000 0.652 27 G HN 0.608 nan 8.290 nan 0.000 0.531 28 E N -1.327 118.800 120.200 -0.121 0.000 2.876 28 E HA 0.305 4.656 4.350 0.002 0.000 0.208 28 E C 1.184 177.756 176.600 -0.048 0.000 0.981 28 E CA -0.674 55.689 56.400 -0.062 0.000 1.174 28 E CB 0.231 29.897 29.700 -0.057 0.000 1.047 28 E HN 0.307 nan 8.360 nan 0.000 0.477 29 F N 2.175 122.031 119.950 -0.156 0.000 2.095 29 F HA -0.199 4.328 4.527 -0.001 0.000 0.298 29 F C 1.541 177.256 175.800 -0.141 0.000 1.104 29 F CA 1.989 59.817 58.000 -0.287 0.000 1.232 29 F CB -0.099 38.668 39.000 -0.388 0.000 0.987 29 F HN 0.024 nan 8.300 nan 0.000 0.475 30 N N -0.352 118.326 118.700 -0.037 0.000 2.120 30 N HA -0.206 4.535 4.740 0.002 0.000 0.188 30 N C 1.546 177.004 175.510 -0.086 0.000 1.024 30 N CA 1.404 54.427 53.050 -0.046 0.000 0.852 30 N CB -0.148 38.361 38.487 0.037 0.000 1.003 30 N HN 0.300 nan 8.380 nan 0.000 0.424 31 E N 0.447 120.593 120.200 -0.091 0.000 2.051 31 E HA -0.117 4.234 4.350 0.002 0.000 0.192 31 E C 2.068 178.581 176.600 -0.145 0.000 0.991 31 E CA 0.737 57.083 56.400 -0.090 0.000 0.799 31 E CB -0.295 29.365 29.700 -0.068 0.000 0.748 31 E HN 0.097 nan 8.360 nan 0.000 0.449 32 V N 0.591 120.383 119.914 -0.204 0.000 2.358 32 V HA -0.211 3.910 4.120 0.002 0.000 0.246 32 V C 1.954 177.901 176.094 -0.244 0.000 1.047 32 V CA 1.706 63.873 62.300 -0.221 0.000 1.035 32 V CB -0.470 31.218 31.823 -0.226 0.000 0.658 32 V HN 0.245 nan 8.190 nan 0.000 0.452 33 F N 1.903 121.535 119.950 -0.530 0.000 2.102 33 F HA -0.201 4.324 4.527 -0.003 0.000 0.298 33 F C 2.079 177.722 175.800 -0.262 0.000 1.105 33 F CA 2.304 60.007 58.000 -0.495 0.000 1.239 33 F CB -0.573 37.925 39.000 -0.835 0.000 0.991 33 F HN 0.219 nan 8.300 nan 0.000 0.474 34 N N 0.082 118.608 118.700 -0.289 0.000 2.166 34 N HA -0.187 4.554 4.740 0.002 0.000 0.186 34 N C 1.355 176.705 175.510 -0.267 0.000 1.019 34 N CA 1.257 54.126 53.050 -0.301 0.000 0.856 34 N CB -0.215 38.214 38.487 -0.096 0.000 0.993 34 N HN 0.267 nan 8.380 nan 0.000 0.426 35 D N 0.289 120.566 120.400 -0.204 0.000 2.092 35 D HA -0.111 4.530 4.640 0.002 0.000 0.193 35 D C 2.062 178.268 176.300 -0.156 0.000 0.994 35 D CA 0.887 54.795 54.000 -0.154 0.000 0.828 35 D CB -0.527 40.192 40.800 -0.136 0.000 0.963 35 D HN 0.024 nan 8.370 nan 0.000 0.450 36 V N 0.998 120.806 119.914 -0.176 0.000 2.343 36 V HA -0.222 3.899 4.120 0.002 0.000 0.247 36 V C 2.562 178.542 176.094 -0.190 0.000 1.051 36 V CA 1.663 63.901 62.300 -0.103 0.000 1.036 36 V CB -0.488 31.312 31.823 -0.038 0.000 0.654 36 V HN 0.152 nan 8.190 nan 0.000 0.451 37 R N 0.031 120.290 120.500 -0.401 0.000 2.080 37 R HA -0.180 4.161 4.340 0.002 0.000 0.236 37 R C 2.279 178.458 176.300 -0.202 0.000 1.137 37 R CA 1.924 57.789 56.100 -0.392 0.000 0.943 37 R CB -0.352 29.554 30.300 -0.658 0.000 0.846 37 R HN 0.449 nan 8.270 nan 0.000 0.431 38 L N 0.575 121.691 121.223 -0.178 0.000 2.141 38 L HA -0.138 4.203 4.340 0.002 0.000 0.209 38 L C 2.381 179.209 176.870 -0.070 0.000 1.094 38 L CA 0.841 55.618 54.840 -0.105 0.000 0.763 38 L CB -0.216 41.788 42.059 -0.093 0.000 0.908 38 L HN 0.266 nan 8.230 nan 0.000 0.437 39 L N -1.109 120.076 121.223 -0.063 0.000 2.044 39 L HA -0.206 4.135 4.340 0.002 0.000 0.205 39 L C 2.467 179.324 176.870 -0.020 0.000 1.075 39 L CA 0.721 55.546 54.840 -0.026 0.000 0.747 39 L CB -0.468 41.594 42.059 0.005 0.000 0.903 39 L HN 0.201 nan 8.230 nan 0.000 0.435 40 L N 0.603 121.807 121.223 -0.031 0.000 2.056 40 L HA -0.149 4.192 4.340 0.002 0.000 0.207 40 L C 1.094 177.948 176.870 -0.026 0.000 1.078 40 L CA 1.416 56.241 54.840 -0.025 0.000 0.749 40 L CB -0.595 41.447 42.059 -0.028 0.000 0.901 40 L HN 0.506 nan 8.230 nan 0.000 0.433 41 N N 0.788 119.464 118.700 -0.039 0.000 2.738 41 N HA -0.270 4.470 4.740 0.002 0.000 0.249 41 N C -0.713 174.786 175.510 -0.018 0.000 1.047 41 N CA 0.898 53.929 53.050 -0.031 0.000 0.707 41 N CB -1.663 36.809 38.487 -0.025 0.000 0.937 41 N HN 0.603 nan 8.380 nan 0.000 0.545 42 N N 0.302 118.994 118.700 -0.013 0.000 2.839 42 N HA 0.167 4.907 4.740 0.002 0.000 0.230 42 N C -0.307 175.212 175.510 0.015 0.000 1.388 42 N CA -0.382 52.669 53.050 0.002 0.000 0.747 42 N CB 0.632 39.121 38.487 0.003 0.000 1.411 42 N HN 0.048 nan 8.380 nan 0.000 0.556 43 D N 0.780 121.193 120.400 0.021 0.000 2.149 43 D HA -0.090 4.551 4.640 0.002 0.000 0.198 43 D C 1.173 177.518 176.300 0.075 0.000 0.990 43 D CA 1.115 55.144 54.000 0.050 0.000 0.839 43 D CB 0.364 41.193 40.800 0.049 0.000 0.948 43 D HN 0.473 nan 8.370 nan 0.000 0.460 44 N N 0.138 118.871 118.700 0.055 0.000 2.188 44 N HA -0.092 4.649 4.740 0.002 0.000 0.184 44 N C 1.731 177.273 175.510 0.055 0.000 1.018 44 N CA 0.233 53.316 53.050 0.056 0.000 0.858 44 N CB -0.354 38.156 38.487 0.039 0.000 0.989 44 N HN 0.156 nan 8.380 nan 0.000 0.426 45 L N 0.599 121.847 121.223 0.042 0.000 2.056 45 L HA 0.018 4.359 4.340 0.002 0.000 0.207 45 L C 1.957 178.857 176.870 0.050 0.000 1.078 45 L CA 1.119 55.979 54.840 0.034 0.000 0.749 45 L CB -0.880 41.190 42.059 0.018 0.000 0.901 45 L HN 0.070 nan 8.230 nan 0.000 0.433 46 L N -0.005 121.260 121.223 0.070 0.000 2.012 46 L HA -0.239 4.102 4.340 0.002 0.000 0.210 46 L C 2.788 179.751 176.870 0.155 0.000 1.073 46 L CA 2.107 57.017 54.840 0.116 0.000 0.748 46 L CB -0.720 41.424 42.059 0.142 0.000 0.891 46 L HN 0.365 nan 8.230 nan 0.000 0.431 47 R N -0.849 119.755 120.500 0.173 0.000 2.096 47 R HA -0.216 4.125 4.340 0.002 0.000 0.235 47 R C 2.317 178.672 176.300 0.092 0.000 1.127 47 R CA 1.888 58.100 56.100 0.186 0.000 0.968 47 R CB -0.175 30.227 30.300 0.168 0.000 0.861 47 R HN 0.620 nan 8.270 nan 0.000 0.440 48 E N -1.415 118.823 120.200 0.063 0.000 2.042 48 E HA -0.054 4.297 4.350 0.002 0.000 0.189 48 E C 1.710 178.327 176.600 0.027 0.000 0.974 48 E CA 1.005 57.427 56.400 0.037 0.000 0.806 48 E CB -0.133 29.585 29.700 0.029 0.000 0.769 48 E HN 0.472 nan 8.360 nan 0.000 0.451 49 G N -0.384 108.433 108.800 0.028 0.000 2.572 49 G HA2 -0.005 3.956 3.960 0.002 0.000 0.216 49 G HA3 -0.005 3.956 3.960 0.002 0.000 0.216 49 G C 1.098 176.050 174.900 0.087 0.000 1.133 49 G CA 0.623 45.745 45.100 0.036 0.000 0.791 49 G HN 0.349 nan 8.290 nan 0.000 0.538 50 A N -0.429 122.376 122.820 -0.025 0.000 2.551 50 A HA 0.725 5.045 4.320 0.002 0.000 0.252 50 A C 2.220 179.332 177.584 -0.787 0.000 1.199 50 A CA 1.173 53.044 52.037 -0.276 0.000 0.972 50 A CB -0.026 18.867 19.000 -0.178 0.000 1.153 50 A HN 0.476 nan 8.150 nan 0.000 0.559 51 A N 1.131 123.636 122.820 -0.526 0.000 1.927 51 A HA -0.270 4.051 4.320 0.002 0.000 0.220 51 A C 1.878 179.154 177.584 -0.513 0.000 1.185 51 A CA 2.322 54.005 52.037 -0.590 0.000 0.639 51 A CB -1.218 17.720 19.000 -0.103 0.000 0.820 51 A HN 0.983 nan 8.150 nan 0.000 0.451 52 H N -1.827 117.057 119.070 -0.311 0.000 2.456 52 H HA 0.237 4.794 4.556 0.003 0.000 0.296 52 H C 1.887 177.095 175.328 -0.200 0.000 1.079 52 H CA 1.436 57.365 56.048 -0.198 0.000 1.322 52 H CB -0.419 29.262 29.762 -0.135 0.000 1.388 52 H HN 0.386 nan 8.280 nan 0.000 0.538 53 A N 0.968 123.180 122.820 -1.014 0.000 1.929 53 A HA -0.009 4.312 4.320 0.002 0.000 0.216 53 A C 2.088 179.594 177.584 -0.129 0.000 1.176 53 A CA 0.998 52.679 52.037 -0.593 0.000 0.628 53 A CB -1.046 17.618 19.000 -0.560 0.000 0.816 53 A HN 0.509 nan 8.150 nan 0.000 0.444 54 F N 0.234 120.144 119.950 -0.067 0.000 2.102 54 F HA -0.144 4.387 4.527 0.006 0.000 0.298 54 F C 2.897 178.580 175.800 -0.195 0.000 1.105 54 F CA 0.565 58.549 58.000 -0.027 0.000 1.239 54 F CB -0.375 38.624 39.000 -0.001 0.000 0.991 54 F HN 0.280 nan 8.300 nan 0.000 0.474 55 A N -0.223 122.427 122.820 -0.283 0.000 1.902 55 A HA -0.257 4.064 4.320 0.002 0.000 0.217 55 A C 2.038 179.511 177.584 -0.185 0.000 1.181 55 A CA 1.758 53.359 52.037 -0.726 0.000 0.623 55 A CB -0.806 17.843 19.000 -0.585 0.000 0.818 55 A HN 0.341 nan 8.150 nan 0.000 0.443 56 Q N -1.437 118.320 119.800 -0.071 0.000 2.084 56 Q HA -0.181 4.160 4.340 0.002 0.000 0.202 56 Q C 1.786 177.818 176.000 0.054 0.000 0.978 56 Q CA 2.104 57.910 55.803 0.005 0.000 0.844 56 Q CB -0.652 28.088 28.738 0.003 0.000 0.898 56 Q HN 0.762 nan 8.270 nan 0.000 0.426 57 Y N 0.509 120.796 120.300 -0.020 0.000 2.097 57 Y HA -0.294 4.258 4.550 0.002 0.000 0.282 57 Y C 1.667 177.575 175.900 0.014 0.000 1.152 57 Y CA 2.389 60.500 58.100 0.018 0.000 1.136 57 Y CB -0.400 38.116 38.460 0.094 0.000 0.975 57 Y HN 0.287 nan 8.280 nan 0.000 0.498 58 N N -0.488 118.298 118.700 0.143 0.000 2.120 58 N HA -0.204 4.537 4.740 0.002 0.000 0.188 58 N C 1.790 177.312 175.510 0.021 0.000 1.024 58 N CA 1.789 54.894 53.050 0.093 0.000 0.852 58 N CB -0.208 38.476 38.487 0.328 0.000 1.003 58 N HN 0.401 nan 8.380 nan 0.000 0.424 59 M N 0.218 119.857 119.600 0.065 0.000 2.175 59 M HA -0.110 4.371 4.480 0.002 0.000 0.264 59 M C 0.983 177.357 176.300 0.123 0.000 1.063 59 M CA 1.152 56.518 55.300 0.110 0.000 1.119 59 M CB -0.060 32.623 32.600 0.137 0.000 1.377 59 M HN 0.077 nan 8.290 nan 0.000 0.415 60 D N 0.017 120.405 120.400 -0.020 0.000 2.117 60 D HA -0.122 4.519 4.640 0.002 0.000 0.198 60 D C 2.104 178.243 176.300 -0.267 0.000 0.982 60 D CA 1.046 54.970 54.000 -0.126 0.000 0.828 60 D CB -0.178 40.536 40.800 -0.144 0.000 0.967 60 D HN 0.243 nan 8.370 nan 0.000 0.464 61 Q N -0.360 119.278 119.800 -0.271 0.000 2.435 61 Q HA 0.031 4.372 4.340 0.002 0.000 0.207 61 Q C 0.312 176.298 176.000 -0.024 0.000 0.956 61 Q CA -0.079 55.567 55.803 -0.261 0.000 0.917 61 Q CB -0.044 28.432 28.738 -0.437 0.000 0.997 61 Q HN 0.507 nan 8.270 nan 0.000 0.497 62 F N 1.143 121.072 119.950 -0.036 0.000 3.027 62 F HA -0.235 4.293 4.527 0.001 0.000 0.276 62 F C -0.089 175.712 175.800 0.001 0.000 0.967 62 F CA -0.156 57.853 58.000 0.015 0.000 0.929 62 F CB -2.072 36.987 39.000 0.098 0.000 0.873 62 F HN -0.130 nan 8.300 nan 0.000 0.787 63 T N 2.733 117.351 114.554 0.107 0.000 2.831 63 T HA 0.104 4.455 4.350 0.002 0.000 0.291 63 T C -1.730 172.955 174.700 -0.026 0.000 0.981 63 T CA -0.527 61.603 62.100 0.051 0.000 1.174 63 T CB 0.704 69.594 68.868 0.036 0.000 0.929 63 T HN 0.086 nan 8.240 nan 0.000 0.532 64 P HA 0.442 nan 4.420 nan 0.000 0.282 64 P C -0.880 176.293 177.300 -0.211 0.000 1.249 64 P CA -0.509 62.484 63.100 -0.179 0.000 0.806 64 P CB 1.205 32.700 31.700 -0.343 0.000 0.984 65 V N 3.077 122.819 119.914 -0.287 0.000 2.789 65 V HA 0.374 4.495 4.120 0.002 0.000 0.311 65 V C -0.633 175.298 176.094 -0.272 0.000 1.073 65 V CA -1.010 61.159 62.300 -0.218 0.000 0.921 65 V CB 2.128 33.841 31.823 -0.183 0.000 1.009 65 V HN 0.386 nan 8.190 nan 0.000 0.426 66 K N 6.441 126.732 120.400 -0.181 0.000 2.234 66 K HA 0.605 4.926 4.320 0.002 0.000 0.282 66 K C -0.849 175.660 176.600 -0.153 0.000 1.039 66 K CA -0.096 56.099 56.287 -0.154 0.000 0.928 66 K CB 1.286 33.736 32.500 -0.084 0.000 1.039 66 K HN 0.576 nan 8.250 nan 0.000 0.470 67 I N 2.504 122.995 120.570 -0.132 0.000 2.382 67 I HA 0.120 4.291 4.170 0.002 0.000 0.286 67 I C 0.070 176.231 176.117 0.073 0.000 1.002 67 I CA -0.820 60.438 61.300 -0.069 0.000 1.135 67 I CB 1.683 39.588 38.000 -0.158 0.000 1.288 67 I HN 0.632 nan 8.210 nan 0.000 0.448 68 E N 4.579 124.802 120.200 0.040 0.000 2.652 68 E HA 0.111 4.462 4.350 0.002 0.000 0.255 68 E C 1.176 177.748 176.600 -0.046 0.000 0.952 68 E CA 1.475 57.878 56.400 0.005 0.000 0.947 68 E CB 0.324 30.025 29.700 0.001 0.000 0.912 68 E HN 0.891 nan 8.360 nan 0.000 0.489 69 G N 3.254 111.956 108.800 -0.162 0.000 2.175 69 G HA2 -0.284 3.677 3.960 0.002 0.000 0.244 69 G HA3 -0.284 3.677 3.960 0.002 0.000 0.244 69 G C -0.636 173.841 174.900 -0.706 0.000 0.982 69 G CA 0.297 45.138 45.100 -0.431 0.000 0.641 69 G HN 0.508 nan 8.290 nan 0.000 0.527 70 Y N 0.704 120.986 120.300 -0.030 0.000 2.477 70 Y HA 0.588 5.138 4.550 0.001 0.000 0.347 70 Y C -0.044 175.837 175.900 -0.031 0.000 0.981 70 Y CA -1.229 56.853 58.100 -0.030 0.000 1.033 70 Y CB 1.484 39.921 38.460 -0.039 0.000 1.245 70 Y HN 0.003 nan 8.280 nan 0.000 0.455 71 D N 1.662 122.134 120.400 0.121 0.000 2.358 71 D HA 0.205 4.846 4.640 0.002 0.000 0.244 71 D C 0.014 176.361 176.300 0.078 0.000 1.163 71 D CA 0.665 54.709 54.000 0.073 0.000 0.945 71 D CB 0.406 41.241 40.800 0.057 0.000 1.152 71 D HN 0.531 nan 8.370 nan 0.000 0.451 72 D N -0.552 119.897 120.400 0.083 0.000 3.856 72 D HA -0.185 4.456 4.640 0.002 0.000 0.276 72 D C -0.801 175.508 176.300 0.015 0.000 2.073 72 D CA 0.598 54.673 54.000 0.124 0.000 1.163 72 D CB -0.083 40.794 40.800 0.129 0.000 0.937 72 D HN 0.473 nan 8.370 nan 0.000 1.140 73 Q N -1.206 118.561 119.800 -0.055 0.000 2.456 73 Q HA 0.672 5.013 4.340 0.002 0.000 0.284 73 Q C -1.151 174.715 176.000 -0.223 0.000 1.061 73 Q CA -0.836 54.784 55.803 -0.305 0.000 0.799 73 Q CB 3.037 31.284 28.738 -0.819 0.000 1.445 73 Q HN 0.332 nan 8.270 nan 0.000 0.411 74 V N 1.897 121.662 119.914 -0.247 0.000 2.815 74 V HA 0.551 4.672 4.120 0.002 0.000 0.314 74 V C -1.174 174.836 176.094 -0.141 0.000 1.064 74 V CA -0.731 61.483 62.300 -0.144 0.000 0.952 74 V CB 1.529 33.301 31.823 -0.085 0.000 1.020 74 V HN 0.619 nan 8.190 nan 0.000 0.439 75 L N 5.882 127.066 121.223 -0.065 0.000 2.312 75 L HA 0.463 4.804 4.340 0.002 0.000 0.281 75 L C -0.258 176.562 176.870 -0.083 0.000 1.070 75 L CA -0.688 54.116 54.840 -0.061 0.000 0.805 75 L CB 1.341 43.374 42.059 -0.044 0.000 1.174 75 L HN 0.439 nan 8.230 nan 0.000 0.434 76 I N 2.979 123.411 120.570 -0.230 0.000 2.363 76 I HA 0.162 4.333 4.170 0.002 0.000 0.292 76 I C 0.625 176.666 176.117 -0.126 0.000 1.075 76 I CA 0.401 61.430 61.300 -0.452 0.000 1.333 76 I CB 0.414 37.904 38.000 -0.850 0.000 1.415 76 I HN 0.671 nan 8.210 nan 0.000 0.502 77 T N 1.523 116.077 114.554 -0.001 0.000 2.865 77 T HA 0.394 4.745 4.350 0.002 0.000 0.294 77 T C 0.782 175.524 174.700 0.070 0.000 1.119 77 T CA -0.719 61.418 62.100 0.061 0.000 1.007 77 T CB 2.102 70.929 68.868 -0.068 0.000 1.225 77 T HN 0.532 nan 8.240 nan 0.000 0.515 78 E N -0.290 119.848 120.200 -0.104 0.000 2.204 78 E HA -0.169 4.182 4.350 0.002 0.000 0.195 78 E C 1.588 177.989 176.600 -0.332 0.000 0.990 78 E CA 1.135 57.419 56.400 -0.193 0.000 0.821 78 E CB -0.174 29.351 29.700 -0.291 0.000 0.750 78 E HN 0.591 nan 8.360 nan 0.000 0.477 79 H N -0.946 117.954 119.070 -0.283 0.000 2.495 79 H HA 0.012 4.568 4.556 0.001 0.000 0.287 79 H C 1.974 176.861 175.328 -0.736 0.000 1.033 79 H CA 1.241 56.922 56.048 -0.612 0.000 1.307 79 H CB -0.052 29.100 29.762 -1.017 0.000 1.401 79 H HN 0.203 nan 8.280 nan 0.000 0.555 80 G N 0.181 108.780 108.800 -0.335 0.000 3.088 80 G HA2 -0.097 3.864 3.960 0.002 0.000 0.217 80 G HA3 -0.097 3.864 3.960 0.002 0.000 0.217 80 G C 0.193 175.110 174.900 0.028 0.000 1.159 80 G CA -0.222 44.919 45.100 0.068 0.000 0.760 80 G HN 0.144 nan 8.290 nan 0.000 0.550 81 D N 0.827 121.150 120.400 -0.127 0.000 2.401 81 D HA 0.112 4.753 4.640 0.002 0.000 0.254 81 D C 1.155 177.217 176.300 -0.397 0.000 1.192 81 D CA -0.091 53.592 54.000 -0.528 0.000 0.885 81 D CB 0.932 41.551 40.800 -0.301 0.000 1.147 81 D HN 0.075 nan 8.370 nan 0.000 0.478 82 L N 3.003 123.935 121.223 -0.485 0.000 2.667 82 L HA 0.312 4.653 4.340 0.002 0.000 0.232 82 L C 1.261 177.990 176.870 -0.235 0.000 1.138 82 L CA 0.044 54.718 54.840 -0.277 0.000 0.921 82 L CB -0.354 41.574 42.059 -0.219 0.000 1.180 82 L HN 0.644 nan 8.230 nan 0.000 0.487 83 G N 0.197 108.826 108.800 -0.284 0.000 2.716 83 G HA2 -0.234 3.727 3.960 0.002 0.000 0.686 83 G HA3 -0.234 3.727 3.960 0.002 0.000 0.686 83 G C 0.028 174.836 174.900 -0.155 0.000 1.337 83 G CA -0.513 44.478 45.100 -0.182 0.000 0.829 83 G HN 0.309 nan 8.290 nan 0.000 0.599 84 N N -0.794 117.854 118.700 -0.087 0.000 2.727 84 N HA -0.076 4.665 4.740 0.002 0.000 0.249 84 N C 1.852 177.345 175.510 -0.028 0.000 1.048 84 N CA 3.145 56.172 53.050 -0.040 0.000 0.714 84 N CB -1.214 37.253 38.487 -0.034 0.000 0.959 84 N HN 2.633 nan 8.380 nan 0.000 0.544 85 G N -1.540 107.246 108.800 -0.023 0.000 2.179 85 G HA2 -0.368 3.593 3.960 0.002 0.000 0.260 85 G HA3 -0.368 3.593 3.960 0.002 0.000 0.260 85 G C 0.147 175.055 174.900 0.014 0.000 0.977 85 G CA 0.614 45.755 45.100 0.068 0.000 0.641 85 G HN 0.594 nan 8.290 nan 0.000 0.533 86 R N -0.913 119.478 120.500 -0.183 0.000 2.598 86 R HA 0.764 5.105 4.340 0.002 0.000 0.279 86 R C -0.822 175.133 176.300 -0.576 0.000 0.984 86 R CA -0.520 55.439 56.100 -0.235 0.000 0.999 86 R CB 0.948 31.147 30.300 -0.169 0.000 1.114 86 R HN 0.097 nan 8.270 nan 0.000 0.493 87 F N 0.731 120.335 119.950 -0.576 0.000 2.588 87 F HA 0.359 4.888 4.527 0.003 0.000 0.314 87 F C -0.490 174.958 175.800 -0.587 0.000 1.069 87 F CA -1.165 56.475 58.000 -0.600 0.000 0.931 87 F CB 1.539 40.099 39.000 -0.732 0.000 1.260 87 F HN 0.205 nan 8.300 nan 0.000 0.465 88 L N 2.408 123.617 121.223 -0.023 0.000 2.292 88 L HA 0.413 4.754 4.340 0.002 0.000 0.284 88 L C -0.530 176.472 176.870 0.220 0.000 1.065 88 L CA -0.076 54.812 54.840 0.081 0.000 0.806 88 L CB 0.679 42.825 42.059 0.146 0.000 1.175 88 L HN 0.477 nan 8.230 nan 0.000 0.431 89 D N 6.897 127.429 120.400 0.220 0.000 2.467 89 D HA 0.305 4.946 4.640 0.002 0.000 0.220 89 D C -1.906 174.411 176.300 0.028 0.000 1.103 89 D CA -2.163 51.922 54.000 0.143 0.000 0.886 89 D CB 1.428 42.285 40.800 0.095 0.000 1.025 89 D HN 0.392 nan 8.370 nan 0.000 0.514 90 P HA -0.081 nan 4.420 nan 0.000 0.229 90 P C 1.294 178.569 177.300 -0.042 0.000 1.160 90 P CA 0.391 63.476 63.100 -0.025 0.000 0.777 90 P CB 0.625 32.274 31.700 -0.085 0.000 0.814 91 R N 0.519 120.982 120.500 -0.062 0.000 2.057 91 R HA 0.031 4.372 4.340 0.002 0.000 0.224 91 R C 1.748 178.029 176.300 -0.031 0.000 1.136 91 R CA 1.060 57.134 56.100 -0.042 0.000 0.968 91 R CB -0.413 29.861 30.300 -0.043 0.000 0.863 91 R HN -0.000 nan 8.270 nan 0.000 0.433 92 N N 1.252 119.912 118.700 -0.067 0.000 2.515 92 N HA -0.054 4.687 4.740 0.002 0.000 0.185 92 N C -0.409 175.052 175.510 -0.081 0.000 1.109 92 N CA 0.520 53.510 53.050 -0.101 0.000 0.903 92 N CB 0.262 38.544 38.487 -0.340 0.000 0.969 92 N HN 0.129 nan 8.380 nan 0.000 0.450 93 K N 0.263 120.637 120.400 -0.044 0.000 3.150 93 K HA -0.173 4.147 4.320 0.002 0.000 0.267 93 K C -0.058 176.534 176.600 -0.013 0.000 1.028 93 K CA 0.536 56.818 56.287 -0.009 0.000 0.753 93 K CB -2.435 30.073 32.500 0.013 0.000 1.288 93 K HN 0.546 nan 8.250 nan 0.000 0.473 94 I N -3.561 116.991 120.570 -0.029 0.000 3.074 94 I HA 0.650 4.821 4.170 0.002 0.000 0.310 94 I C 0.162 176.317 176.117 0.064 0.000 1.153 94 I CA -0.986 60.311 61.300 -0.005 0.000 0.993 94 I CB 2.584 40.520 38.000 -0.107 0.000 1.237 94 I HN 0.080 nan 8.210 nan 0.000 0.443 95 S N 2.119 117.867 115.700 0.079 0.000 2.607 95 S HA 0.900 5.371 4.470 0.002 0.000 0.303 95 S C -0.802 173.896 174.600 0.164 0.000 1.086 95 S CA -0.574 57.655 58.200 0.049 0.000 0.995 95 S CB 1.738 64.923 63.200 -0.025 0.000 1.084 95 S HN 0.893 nan 8.310 nan 0.000 0.507 96 F N -1.371 118.628 119.950 0.081 0.000 2.619 96 F HA 0.804 5.332 4.527 0.002 0.000 0.308 96 F C -0.863 175.034 175.800 0.162 0.000 1.097 96 F CA -1.302 56.760 58.000 0.103 0.000 0.953 96 F CB 1.159 40.214 39.000 0.092 0.000 1.287 96 F HN 0.653 nan 8.300 nan 0.000 0.446 97 K N 2.340 122.909 120.400 0.280 0.000 2.249 97 K HA 0.460 4.781 4.320 0.002 0.000 0.280 97 K C -1.941 174.898 176.600 0.399 0.000 1.033 97 K CA -0.122 56.295 56.287 0.217 0.000 0.946 97 K CB 0.537 33.123 32.500 0.142 0.000 1.005 97 K HN 0.727 nan 8.250 nan 0.000 0.469 98 F N 3.665 123.704 119.950 0.148 0.000 2.467 98 F HA 0.260 4.788 4.527 0.002 0.000 0.336 98 F C -0.479 175.266 175.800 -0.092 0.000 1.123 98 F CA -0.873 57.177 58.000 0.083 0.000 0.964 98 F CB 1.233 40.249 39.000 0.027 0.000 1.136 98 F HN 0.565 nan 8.300 nan 0.000 0.447 99 D N 5.385 125.335 120.400 -0.749 0.000 2.347 99 D HA 0.070 4.711 4.640 0.002 0.000 0.235 99 D C 0.996 176.747 176.300 -0.916 0.000 1.149 99 D CA 0.111 53.755 54.000 -0.593 0.000 0.850 99 D CB 0.509 41.100 40.800 -0.348 0.000 1.061 99 D HN 0.686 nan 8.370 nan 0.000 0.487 100 H N 3.164 121.995 119.070 -0.397 0.000 2.423 100 H HA -0.099 4.457 4.556 0.001 0.000 0.297 100 H C 1.507 176.617 175.328 -0.364 0.000 1.075 100 H CA 0.541 56.438 56.048 -0.250 0.000 1.342 100 H CB 0.553 30.371 29.762 0.094 0.000 1.395 100 H HN 0.359 nan 8.280 nan 0.000 0.530 101 L N 0.772 121.836 121.223 -0.266 0.000 2.068 101 L HA -0.038 4.303 4.340 0.002 0.000 0.204 101 L C 2.188 178.878 176.870 -0.301 0.000 1.076 101 L CA 1.499 56.105 54.840 -0.391 0.000 0.753 101 L CB -0.171 41.616 42.059 -0.453 0.000 0.910 101 L HN 0.026 nan 8.230 nan 0.000 0.439 102 R N -0.539 119.792 120.500 -0.280 0.000 2.280 102 R HA 0.095 4.436 4.340 0.002 0.000 0.195 102 R C 0.072 176.243 176.300 -0.215 0.000 0.935 102 R CA -0.046 55.930 56.100 -0.207 0.000 1.033 102 R CB 0.060 30.258 30.300 -0.170 0.000 0.964 102 R HN 0.114 nan 8.270 nan 0.000 0.489 103 K N 1.563 121.743 120.400 -0.366 0.000 3.150 103 K HA -0.180 4.141 4.320 0.002 0.000 0.267 103 K C -1.118 175.355 176.600 -0.211 0.000 1.028 103 K CA 0.793 56.891 56.287 -0.315 0.000 0.753 103 K CB -1.241 31.272 32.500 0.022 0.000 1.288 103 K HN 0.399 nan 8.250 nan 0.000 0.473 104 E N 0.284 120.242 120.200 -0.404 0.000 2.145 104 E HA 0.471 4.822 4.350 0.002 0.000 0.270 104 E C -0.361 176.208 176.600 -0.052 0.000 0.906 104 E CA -0.504 55.800 56.400 -0.160 0.000 0.761 104 E CB 1.641 31.256 29.700 -0.141 0.000 1.116 104 E HN 0.364 nan 8.360 nan 0.000 0.408 105 A N 2.552 125.448 122.820 0.128 0.000 2.331 105 A HA 0.552 4.873 4.320 0.002 0.000 0.283 105 A C -0.036 177.632 177.584 0.141 0.000 1.142 105 A CA -0.374 51.803 52.037 0.233 0.000 0.812 105 A CB 0.615 19.581 19.000 -0.056 0.000 1.074 105 A HN 0.595 nan 8.150 nan 0.000 0.497 106 S N 0.746 116.574 115.700 0.214 0.000 2.661 106 S HA 0.595 5.066 4.470 0.002 0.000 0.285 106 S C -0.510 174.201 174.600 0.186 0.000 1.138 106 S CA 0.010 58.297 58.200 0.145 0.000 0.855 106 S CB 1.393 64.647 63.200 0.090 0.000 1.136 106 S HN 1.233 nan 8.310 nan 0.000 0.484 107 D N 0.827 121.309 120.400 0.137 0.000 2.705 107 D HA -0.077 4.564 4.640 0.002 0.000 0.240 107 D C -2.536 173.866 176.300 0.169 0.000 1.137 107 D CA 0.328 54.407 54.000 0.131 0.000 0.677 107 D CB -0.810 40.053 40.800 0.106 0.000 1.049 107 D HN 0.460 nan 8.370 nan 0.000 0.427 108 P HA 0.143 nan 4.420 nan 0.000 0.267 108 P C -0.566 176.829 177.300 0.160 0.000 1.209 108 P CA 0.288 63.514 63.100 0.211 0.000 0.763 108 P CB 0.805 32.659 31.700 0.257 0.000 0.816 109 Q N 3.647 123.525 119.800 0.129 0.000 2.353 109 Q HA 0.446 4.787 4.340 0.002 0.000 0.268 109 Q C -2.491 173.554 176.000 0.075 0.000 1.045 109 Q CA -2.424 53.434 55.803 0.092 0.000 0.811 109 Q CB 1.500 30.279 28.738 0.068 0.000 1.305 109 Q HN 0.297 nan 8.270 nan 0.000 0.447 110 P HA 0.044 nan 4.420 nan 0.000 0.266 110 P C -0.531 176.793 177.300 0.040 0.000 1.193 110 P CA 0.414 63.547 63.100 0.055 0.000 0.770 110 P CB 0.582 32.315 31.700 0.055 0.000 0.836 111 E N 1.381 121.601 120.200 0.032 0.000 2.392 111 E HA 0.527 4.878 4.350 0.002 0.000 0.279 111 E C -1.867 174.749 176.600 0.026 0.000 0.964 111 E CA -0.500 55.915 56.400 0.026 0.000 0.777 111 E CB 1.493 31.206 29.700 0.022 0.000 1.249 111 E HN 0.219 nan 8.360 nan 0.000 0.449 112 D N 0.286 120.701 120.400 0.025 0.000 2.579 112 D HA 0.653 5.294 4.640 0.002 0.000 0.257 112 D C -0.554 175.763 176.300 0.027 0.000 1.176 112 D CA -0.261 53.756 54.000 0.029 0.000 0.914 112 D CB 2.264 43.082 40.800 0.029 0.000 1.431 112 D HN 0.382 nan 8.370 nan 0.000 0.454 113 T N -0.920 113.655 114.554 0.035 0.000 3.482 113 T HA 0.215 4.566 4.350 0.002 0.000 0.195 113 T C -0.656 174.066 174.700 0.037 0.000 0.940 113 T CA -0.300 61.820 62.100 0.035 0.000 1.044 113 T CB 0.178 69.075 68.868 0.048 0.000 1.209 113 T HN 0.241 nan 8.240 nan 0.000 0.318 114 E N 1.148 121.378 120.200 0.050 0.000 2.202 114 E HA 0.702 5.053 4.350 0.002 0.000 0.272 114 E C -0.494 176.138 176.600 0.053 0.000 0.951 114 E CA -0.221 56.209 56.400 0.050 0.000 0.813 114 E CB 2.084 31.820 29.700 0.060 0.000 1.151 114 E HN 0.189 nan 8.360 nan 0.000 0.398 115 S N 0.091 115.821 115.700 0.049 0.000 2.546 115 S HA 0.094 4.565 4.470 0.002 0.000 0.282 115 S C 1.347 175.982 174.600 0.059 0.000 1.074 115 S CA 0.344 58.575 58.200 0.052 0.000 1.254 115 S CB 0.552 63.776 63.200 0.041 0.000 1.103 115 S HN 0.552 nan 8.310 nan 0.000 0.589 116 A N 1.703 124.553 122.820 0.049 0.000 1.892 116 A HA 0.012 4.333 4.320 0.002 0.000 0.218 116 A C 1.555 179.184 177.584 0.076 0.000 1.188 116 A CA 1.414 53.479 52.037 0.047 0.000 0.631 116 A CB -0.596 18.415 19.000 0.019 0.000 0.822 116 A HN 0.454 nan 8.150 nan 0.000 0.447 117 L N -0.939 120.331 121.223 0.079 0.000 2.653 117 L HA 0.097 4.438 4.340 0.002 0.000 0.231 117 L C 2.014 178.996 176.870 0.186 0.000 1.153 117 L CA 0.047 54.964 54.840 0.128 0.000 0.933 117 L CB -0.069 42.039 42.059 0.081 0.000 1.175 117 L HN 0.408 nan 8.230 nan 0.000 0.473 118 K N 0.631 121.113 120.400 0.136 0.000 2.059 118 K HA -0.288 4.033 4.320 0.002 0.000 0.212 118 K C 1.908 178.573 176.600 0.108 0.000 1.050 118 K CA 1.942 58.293 56.287 0.105 0.000 0.927 118 K CB 0.111 32.655 32.500 0.074 0.000 0.714 118 K HN 0.335 nan 8.250 nan 0.000 0.447 119 Q N -1.125 118.755 119.800 0.133 0.000 2.123 119 Q HA -0.120 4.221 4.340 0.002 0.000 0.199 119 Q C 1.700 177.690 176.000 -0.016 0.000 0.966 119 Q CA 1.626 57.454 55.803 0.041 0.000 0.845 119 Q CB -0.043 28.690 28.738 -0.008 0.000 0.907 119 Q HN 0.379 nan 8.270 nan 0.000 0.439 120 W N 0.418 121.701 121.300 -0.028 0.000 2.379 120 W HA -0.074 4.587 4.660 0.001 0.000 0.307 120 W C 2.316 178.819 176.519 -0.027 0.000 1.200 120 W CA 0.803 58.123 57.345 -0.043 0.000 1.297 120 W CB -0.325 29.123 29.460 -0.019 0.000 1.140 120 W HN 0.083 nan 8.180 nan 0.000 0.507 121 R N 0.627 121.259 120.500 0.220 0.000 2.091 121 R HA -0.183 4.158 4.340 0.002 0.000 0.238 121 R C 1.446 177.776 176.300 0.051 0.000 1.136 121 R CA 2.204 58.379 56.100 0.125 0.000 0.959 121 R CB -0.627 29.736 30.300 0.105 0.000 0.856 121 R HN 0.100 nan 8.270 nan 0.000 0.437 122 D N -0.051 120.366 120.400 0.027 0.000 2.144 122 D HA -0.074 4.567 4.640 0.002 0.000 0.200 122 D C 1.701 177.973 176.300 -0.047 0.000 0.978 122 D CA 1.378 55.371 54.000 -0.012 0.000 0.833 122 D CB -0.214 40.577 40.800 -0.015 0.000 0.961 122 D HN 0.336 nan 8.370 nan 0.000 0.470 123 A N 0.156 122.922 122.820 -0.090 0.000 1.873 123 A HA -0.171 4.150 4.320 0.002 0.000 0.215 123 A C 2.480 179.996 177.584 -0.113 0.000 1.186 123 A CA 1.232 53.180 52.037 -0.148 0.000 0.616 123 A CB -0.930 17.900 19.000 -0.282 0.000 0.823 123 A HN 0.346 nan 8.150 nan 0.000 0.442 124 C N -0.864 118.392 119.300 -0.073 0.000 2.440 124 C HA -0.055 4.406 4.460 0.002 0.000 0.278 124 C C 2.476 177.461 174.990 -0.009 0.000 1.295 124 C CA 1.197 60.194 59.018 -0.036 0.000 1.738 124 C CB -1.069 26.699 27.740 0.047 0.000 1.987 124 C HN 0.743 nan 8.230 nan 0.000 0.492 125 D N 0.501 120.899 120.400 -0.004 0.000 2.097 125 D HA -0.126 4.515 4.640 0.002 0.000 0.195 125 D C 2.333 178.633 176.300 0.001 0.000 0.989 125 D CA 1.792 55.791 54.000 -0.002 0.000 0.827 125 D CB -0.238 40.553 40.800 -0.016 0.000 0.966 125 D HN 0.400 nan 8.370 nan 0.000 0.456 126 S N -0.669 115.022 115.700 -0.015 0.000 2.359 126 S HA -0.176 4.295 4.470 0.002 0.000 0.224 126 S C 2.127 176.725 174.600 -0.003 0.000 1.035 126 S CA 1.923 60.115 58.200 -0.013 0.000 1.018 126 S CB -0.598 62.583 63.200 -0.032 0.000 0.876 126 S HN 0.330 nan 8.310 nan 0.000 0.448 127 A N 1.180 123.988 122.820 -0.020 0.000 1.902 127 A HA 0.032 4.353 4.320 0.002 0.000 0.217 127 A C 2.218 179.829 177.584 0.046 0.000 1.181 127 A CA 1.666 53.697 52.037 -0.009 0.000 0.623 127 A CB -0.962 18.004 19.000 -0.057 0.000 0.818 127 A HN 0.581 nan 8.150 nan 0.000 0.443 128 L N -0.296 120.954 121.223 0.045 0.000 2.093 128 L HA -0.068 4.273 4.340 0.002 0.000 0.208 128 L C 2.453 179.417 176.870 0.157 0.000 1.085 128 L CA 2.230 57.136 54.840 0.111 0.000 0.755 128 L CB -0.514 41.597 42.059 0.086 0.000 0.904 128 L HN 0.475 nan 8.230 nan 0.000 0.435 129 R N -0.809 119.745 120.500 0.089 0.000 2.092 129 R HA -0.117 4.224 4.340 0.002 0.000 0.231 129 R C 2.156 178.497 176.300 0.068 0.000 1.119 129 R CA 1.266 57.408 56.100 0.069 0.000 0.970 129 R CB -0.294 30.030 30.300 0.041 0.000 0.864 129 R HN 0.468 nan 8.270 nan 0.000 0.440 130 A N 0.163 123.029 122.820 0.077 0.000 1.873 130 A HA -0.219 4.102 4.320 0.002 0.000 0.215 130 A C 1.999 179.652 177.584 0.115 0.000 1.186 130 A CA 1.359 53.437 52.037 0.069 0.000 0.616 130 A CB -1.018 18.018 19.000 0.060 0.000 0.823 130 A HN 0.607 nan 8.150 nan 0.000 0.442 131 Y N 0.894 121.238 120.300 0.072 0.000 2.069 131 Y HA -0.257 4.294 4.550 0.002 0.000 0.278 131 Y C 2.284 178.317 175.900 0.222 0.000 1.175 131 Y CA 2.215 60.399 58.100 0.139 0.000 1.134 131 Y CB -0.620 37.862 38.460 0.036 0.000 0.965 131 Y HN 0.057 nan 8.280 nan 0.000 0.498 132 V N 1.025 120.951 119.914 0.020 0.000 2.307 132 V HA -0.273 3.848 4.120 0.002 0.000 0.245 132 V C 2.372 178.452 176.094 -0.023 0.000 1.045 132 V CA 2.267 64.547 62.300 -0.032 0.000 1.024 132 V CB -0.565 31.265 31.823 0.013 0.000 0.651 132 V HN 0.321 nan 8.190 nan 0.000 0.449 133 K N -0.071 120.301 120.400 -0.048 0.000 2.211 133 K HA -0.132 4.189 4.320 0.002 0.000 0.203 133 K C 1.693 178.230 176.600 -0.103 0.000 1.050 133 K CA 1.145 57.381 56.287 -0.085 0.000 0.945 133 K CB -0.461 31.997 32.500 -0.069 0.000 0.732 133 K HN 0.472 nan 8.250 nan 0.000 0.451 134 D N -0.128 120.211 120.400 -0.103 0.000 2.194 134 D HA -0.065 4.576 4.640 0.002 0.000 0.204 134 D C 1.468 177.536 176.300 -0.386 0.000 0.964 134 D CA 1.123 54.998 54.000 -0.207 0.000 0.846 134 D CB 0.010 40.700 40.800 -0.183 0.000 0.962 134 D HN 0.370 nan 8.370 nan 0.000 0.490 135 H N -2.272 116.568 119.070 -0.382 0.000 2.740 135 H HA 0.209 4.766 4.556 0.001 0.000 0.265 135 H C -0.421 174.474 175.328 -0.723 0.000 0.978 135 H CA 0.094 55.797 56.048 -0.574 0.000 1.198 135 H CB 0.435 29.679 29.762 -0.863 0.000 1.467 135 H HN 0.034 nan 8.280 nan 0.000 0.511 136 Y N -0.109 120.034 120.300 -0.261 0.000 2.376 136 Y HA 0.254 4.805 4.550 0.001 0.000 0.340 136 Y C -1.627 174.127 175.900 -0.244 0.000 0.965 136 Y CA -2.824 55.114 58.100 -0.269 0.000 1.078 136 Y CB 1.650 39.932 38.460 -0.295 0.000 1.193 136 Y HN -0.051 nan 8.280 nan 0.000 0.452 137 P HA -0.175 nan 4.420 nan 0.000 0.215 137 P C -0.405 176.798 177.300 -0.162 0.000 1.163 137 P CA 1.803 64.836 63.100 -0.112 0.000 0.894 137 P CB 0.248 31.901 31.700 -0.078 0.000 0.791 138 N N -1.411 117.160 118.700 -0.215 0.000 2.610 138 N HA 0.296 5.037 4.740 0.002 0.000 0.307 138 N C 0.070 175.177 175.510 -0.671 0.000 1.813 138 N CA -0.342 52.464 53.050 -0.408 0.000 0.901 138 N CB 0.733 39.029 38.487 -0.319 0.000 1.354 138 N HN 0.018 nan 8.380 nan 0.000 0.491 139 G N 0.140 108.643 108.800 -0.495 0.000 2.569 139 G HA2 0.454 4.415 3.960 0.002 0.000 0.249 139 G HA3 0.454 4.415 3.960 0.002 0.000 0.249 139 G C -0.731 173.677 174.900 -0.820 0.000 1.216 139 G CA 0.205 45.005 45.100 -0.499 0.000 0.845 139 G HN 0.143 nan 8.290 nan 0.000 0.568 140 F N -0.727 119.182 119.950 -0.067 0.000 2.613 140 F HA 0.568 5.095 4.527 0.000 0.000 0.310 140 F C 0.388 176.176 175.800 -0.021 0.000 1.085 140 F CA -0.979 57.002 58.000 -0.031 0.000 0.945 140 F CB 2.012 41.007 39.000 -0.008 0.000 1.298 140 F HN 0.763 nan 8.300 nan 0.000 0.455 141 C N -0.611 118.791 119.300 0.171 0.000 2.888 141 C HA 0.959 5.420 4.460 0.002 0.000 0.308 141 C C -0.957 174.046 174.990 0.021 0.000 1.213 141 C CA -0.577 58.495 59.018 0.091 0.000 1.461 141 C CB 1.369 29.159 27.740 0.083 0.000 1.934 141 C HN 0.876 nan 8.230 nan 0.000 0.474 142 T N 2.026 116.547 114.554 -0.056 0.000 2.921 142 T HA 0.642 4.993 4.350 0.002 0.000 0.297 142 T C -0.849 173.654 174.700 -0.328 0.000 1.013 142 T CA -0.350 61.615 62.100 -0.225 0.000 0.990 142 T CB 1.638 70.349 68.868 -0.262 0.000 1.023 142 T HN 0.805 nan 8.240 nan 0.000 0.447 143 V N 4.020 123.705 119.914 -0.383 0.000 2.487 143 V HA 0.546 4.666 4.120 0.002 0.000 0.298 143 V C -1.291 174.586 176.094 -0.361 0.000 1.028 143 V CA -0.883 61.277 62.300 -0.232 0.000 0.860 143 V CB 1.062 32.857 31.823 -0.048 0.000 0.991 143 V HN 0.828 nan 8.190 nan 0.000 0.427 144 Y N 1.784 122.110 120.300 0.043 0.000 2.487 144 Y HA 0.802 5.353 4.550 0.001 0.000 0.337 144 Y C 0.713 176.647 175.900 0.057 0.000 1.076 144 Y CA -0.822 57.304 58.100 0.044 0.000 1.115 144 Y CB 2.215 40.693 38.460 0.030 0.000 1.235 144 Y HN 0.685 nan 8.280 nan 0.000 0.468 145 G N 2.337 111.266 108.800 0.216 0.000 2.609 145 G HA2 0.705 4.666 3.960 0.002 0.000 0.308 145 G HA3 0.705 4.666 3.960 0.002 0.000 0.308 145 G C -1.389 173.584 174.900 0.122 0.000 1.369 145 G CA -0.800 44.392 45.100 0.155 0.000 0.958 145 G HN 0.466 nan 8.290 nan 0.000 0.499 146 K N 0.663 121.115 120.400 0.087 0.000 2.536 146 K HA 0.515 4.836 4.320 0.002 0.000 0.269 146 K C -1.024 175.594 176.600 0.031 0.000 0.965 146 K CA -0.852 55.469 56.287 0.057 0.000 0.860 146 K CB 2.514 35.044 32.500 0.051 0.000 1.423 146 K HN 0.494 nan 8.250 nan 0.000 0.438 147 S N 2.177 117.888 115.700 0.018 0.000 2.438 147 S HA 0.519 4.990 4.470 0.002 0.000 0.293 147 S C -0.541 174.063 174.600 0.006 0.000 1.141 147 S CA -0.603 57.600 58.200 0.006 0.000 1.080 147 S CB -0.065 63.135 63.200 -0.000 0.000 0.978 147 S HN 0.414 nan 8.310 nan 0.000 0.479 148 I N 3.995 124.568 120.570 0.004 0.000 2.447 148 I HA 0.306 4.477 4.170 0.002 0.000 0.287 148 I C -0.568 175.548 176.117 -0.001 0.000 1.023 148 I CA -0.653 60.650 61.300 0.004 0.000 1.083 148 I CB 1.709 39.715 38.000 0.011 0.000 1.245 148 I HN 0.578 nan 8.210 nan 0.000 0.434 149 D N 5.726 126.124 120.400 -0.004 0.000 2.692 149 D HA -0.211 4.430 4.640 0.002 0.000 0.233 149 D C 1.120 177.416 176.300 -0.007 0.000 1.172 149 D CA 1.694 55.690 54.000 -0.006 0.000 0.636 149 D CB -0.776 40.020 40.800 -0.007 0.000 1.028 149 D HN 1.160 nan 8.370 nan 0.000 0.419 150 G N -0.682 108.113 108.800 -0.008 0.000 2.258 150 G HA2 -0.317 3.644 3.960 0.002 0.000 0.233 150 G HA3 -0.317 3.644 3.960 0.002 0.000 0.233 150 G C 0.199 175.091 174.900 -0.012 0.000 1.006 150 G CA 0.333 45.427 45.100 -0.009 0.000 0.620 150 G HN 0.496 nan 8.290 nan 0.000 0.511 151 Q N 0.465 120.258 119.800 -0.011 0.000 2.337 151 Q HA 0.516 4.857 4.340 0.002 0.000 0.266 151 Q C -0.504 175.486 176.000 -0.016 0.000 1.023 151 Q CA -0.861 54.932 55.803 -0.015 0.000 0.829 151 Q CB 1.515 30.246 28.738 -0.012 0.000 1.306 151 Q HN 0.282 nan 8.270 nan 0.000 0.449 152 Q N 1.554 121.335 119.800 -0.032 0.000 2.313 152 Q HA 0.247 4.587 4.340 0.002 0.000 0.266 152 Q C -0.657 175.336 176.000 -0.012 0.000 0.989 152 Q CA 0.506 56.286 55.803 -0.038 0.000 0.890 152 Q CB 1.103 29.783 28.738 -0.097 0.000 1.200 152 Q HN 0.524 nan 8.270 nan 0.000 0.396 153 T N 2.920 117.487 114.554 0.022 0.000 2.921 153 T HA 0.461 4.812 4.350 0.002 0.000 0.297 153 T C -0.236 174.531 174.700 0.112 0.000 1.013 153 T CA -0.600 61.537 62.100 0.062 0.000 0.990 153 T CB 1.121 70.011 68.868 0.037 0.000 1.023 153 T HN 0.296 nan 8.240 nan 0.000 0.447 154 I N 3.695 124.384 120.570 0.198 0.000 2.336 154 I HA 0.478 4.648 4.170 0.002 0.000 0.292 154 I C -0.195 176.091 176.117 0.280 0.000 0.991 154 I CA -0.851 60.604 61.300 0.259 0.000 1.227 154 I CB 1.176 39.385 38.000 0.348 0.000 1.366 154 I HN 0.627 nan 8.210 nan 0.000 0.466 155 I N 5.458 126.155 120.570 0.212 0.000 2.418 155 I HA 0.507 4.678 4.170 0.002 0.000 0.287 155 I C -0.041 176.208 176.117 0.218 0.000 1.008 155 I CA -0.584 60.797 61.300 0.135 0.000 1.104 155 I CB 2.011 39.926 38.000 -0.141 0.000 1.264 155 I HN 0.604 nan 8.210 nan 0.000 0.438 156 A N 5.952 128.938 122.820 0.276 0.000 2.304 156 A HA 0.684 5.005 4.320 0.002 0.000 0.314 156 A C -0.851 176.900 177.584 0.278 0.000 1.187 156 A CA -0.359 51.837 52.037 0.265 0.000 0.810 156 A CB 0.818 20.022 19.000 0.340 0.000 1.183 156 A HN 0.768 nan 8.150 nan 0.000 0.487 157 C N 2.804 122.199 119.300 0.159 0.000 2.351 157 C HA 0.723 5.184 4.460 0.002 0.000 0.326 157 C C 0.030 175.120 174.990 0.168 0.000 1.272 157 C CA -0.415 58.657 59.018 0.090 0.000 1.650 157 C CB -0.143 27.371 27.740 -0.376 0.000 2.257 157 C HN 0.722 nan 8.230 nan 0.000 0.505 158 I N 2.809 123.596 120.570 0.361 0.000 2.545 158 I HA 0.499 4.670 4.170 0.002 0.000 0.292 158 I C -0.294 176.070 176.117 0.412 0.000 1.040 158 I CA -0.169 61.305 61.300 0.290 0.000 1.068 158 I CB 1.624 39.776 38.000 0.254 0.000 1.251 158 I HN 0.573 nan 8.210 nan 0.000 0.424 159 E N 4.223 124.590 120.200 0.279 0.000 2.293 159 E HA 0.578 4.929 4.350 0.002 0.000 0.270 159 E C -1.840 174.874 176.600 0.190 0.000 0.879 159 E CA -0.352 56.265 56.400 0.362 0.000 0.756 159 E CB 2.493 32.461 29.700 0.446 0.000 1.208 159 E HN 0.519 nan 8.360 nan 0.000 0.428 160 S N 3.879 119.730 115.700 0.252 0.000 2.614 160 S HA 0.437 4.908 4.470 0.002 0.000 0.275 160 S C -1.363 173.389 174.600 0.253 0.000 1.161 160 S CA -0.700 57.582 58.200 0.137 0.000 0.969 160 S CB 0.527 63.782 63.200 0.093 0.000 1.059 160 S HN 0.605 nan 8.310 nan 0.000 0.482 161 H N 2.503 121.620 119.070 0.078 0.000 2.865 161 H HA 0.643 5.199 4.556 0.000 0.000 0.372 161 H C -1.661 173.610 175.328 -0.095 0.000 1.173 161 H CA -0.971 55.067 56.048 -0.015 0.000 1.147 161 H CB 1.550 31.147 29.762 -0.276 0.000 1.805 161 H HN 0.481 nan 8.280 nan 0.000 0.553 162 Q N 2.280 122.189 119.800 0.181 0.000 2.294 162 Q HA 0.269 4.610 4.340 0.002 0.000 0.264 162 Q C -1.567 174.671 176.000 0.397 0.000 0.992 162 Q CA -0.549 55.375 55.803 0.202 0.000 0.747 162 Q CB 2.067 31.049 28.738 0.406 0.000 1.262 162 Q HN 0.394 nan 8.270 nan 0.000 0.452 163 F N 1.792 121.838 119.950 0.159 0.000 2.427 163 F HA 0.391 4.917 4.527 -0.001 0.000 0.346 163 F C 0.744 176.353 175.800 -0.319 0.000 1.120 163 F CA -0.917 57.073 58.000 -0.016 0.000 1.033 163 F CB 1.376 40.428 39.000 0.088 0.000 1.126 163 F HN 0.237 nan 8.300 nan 0.000 0.462 164 Q N 4.747 124.275 119.800 -0.453 0.000 3.230 164 Q HA 0.205 4.546 4.340 0.002 0.000 0.303 164 Q C -2.022 173.614 176.000 -0.607 0.000 0.884 164 Q CA -1.461 53.901 55.803 -0.735 0.000 0.859 164 Q CB 1.488 29.264 28.738 -1.603 0.000 1.432 164 Q HN 0.305 nan 8.270 nan 0.000 0.403 165 P HA -0.139 nan 4.420 nan 0.000 0.220 165 P C 0.835 177.717 177.300 -0.696 0.000 1.148 165 P CA 0.964 63.837 63.100 -0.379 0.000 0.803 165 P CB 0.523 32.102 31.700 -0.201 0.000 0.782 166 K N -0.339 119.721 120.400 -0.568 0.000 2.288 166 K HA -0.027 4.294 4.320 0.002 0.000 0.201 166 K C 1.258 177.435 176.600 -0.705 0.000 1.048 166 K CA 0.907 56.810 56.287 -0.640 0.000 0.956 166 K CB -0.338 31.966 32.500 -0.326 0.000 0.746 166 K HN 0.220 nan 8.250 nan 0.000 0.461 167 N N -0.145 118.221 118.700 -0.557 0.000 2.230 167 N HA 0.097 4.838 4.740 0.002 0.000 0.202 167 N C -0.958 174.435 175.510 -0.195 0.000 1.119 167 N CA -0.204 52.709 53.050 -0.229 0.000 0.851 167 N CB 0.244 38.718 38.487 -0.021 0.000 0.990 167 N HN -0.024 nan 8.380 nan 0.000 0.497 168 F N 0.117 119.780 119.950 -0.479 0.000 3.039 168 F HA -0.231 4.296 4.527 0.002 0.000 0.287 168 F C -0.374 174.908 175.800 -0.864 0.000 0.956 168 F CA 0.301 57.724 58.000 -0.961 0.000 0.971 168 F CB -1.894 36.455 39.000 -1.084 0.000 0.943 168 F HN 0.248 nan 8.300 nan 0.000 0.766 169 W N -0.614 120.510 121.300 -0.294 0.000 3.167 169 W HA 0.740 5.407 4.660 0.011 0.000 0.324 169 W C -1.286 175.358 176.519 0.209 0.000 1.230 169 W CA -0.882 56.472 57.345 0.015 0.000 1.184 169 W CB 1.520 31.070 29.460 0.150 0.000 1.414 169 W HN -0.103 nan 8.180 nan 0.000 0.551 170 N N 0.277 119.425 118.700 0.746 0.000 2.331 170 N HA 0.612 5.353 4.740 0.002 0.000 0.280 170 N C -1.047 174.922 175.510 0.765 0.000 1.155 170 N CA -0.417 53.042 53.050 0.682 0.000 0.822 170 N CB 2.459 41.167 38.487 0.369 0.000 1.619 170 N HN 0.793 nan 8.380 nan 0.000 0.476 171 G N 0.033 109.312 108.800 0.798 0.000 2.660 171 G HA2 0.719 4.680 3.960 0.002 0.000 0.294 171 G HA3 0.719 4.680 3.960 0.002 0.000 0.294 171 G C -1.346 173.910 174.900 0.593 0.000 1.369 171 G CA -0.494 44.970 45.100 0.606 0.000 0.912 171 G HN 0.519 nan 8.290 nan 0.000 0.479 172 R N -0.066 120.723 120.500 0.483 0.000 2.604 172 R HA 0.413 4.754 4.340 0.002 0.000 0.270 172 R C -2.010 174.553 176.300 0.439 0.000 1.052 172 R CA -0.898 55.478 56.100 0.460 0.000 0.902 172 R CB 2.123 32.677 30.300 0.424 0.000 1.233 172 R HN 0.579 nan 8.270 nan 0.000 0.455 173 W N 5.609 127.063 121.300 0.257 0.000 2.573 173 W HA 0.565 5.225 4.660 0.000 0.000 0.326 173 W C -1.397 175.242 176.519 0.201 0.000 1.049 173 W CA -0.789 56.706 57.345 0.250 0.000 1.220 173 W CB 1.438 31.094 29.460 0.328 0.000 1.373 173 W HN 0.625 nan 8.180 nan 0.000 0.507 174 R N 3.394 123.951 120.500 0.094 0.000 2.628 174 R HA 0.504 4.845 4.340 0.002 0.000 0.288 174 R C -0.734 175.572 176.300 0.010 0.000 0.980 174 R CA -0.570 55.608 56.100 0.130 0.000 0.891 174 R CB 2.337 32.493 30.300 -0.240 0.000 1.188 174 R HN 0.460 nan 8.270 nan 0.000 0.450 175 S N 0.605 116.537 115.700 0.387 0.000 2.549 175 S HA 0.486 4.957 4.470 0.002 0.000 0.280 175 S C -0.995 173.901 174.600 0.495 0.000 1.109 175 S CA -0.991 57.413 58.200 0.341 0.000 0.905 175 S CB 2.463 66.026 63.200 0.605 0.000 1.081 175 S HN 0.657 nan 8.310 nan 0.000 0.477 176 E N 1.163 121.504 120.200 0.235 0.000 2.241 176 E HA 0.430 4.781 4.350 0.002 0.000 0.263 176 E C -2.118 174.452 176.600 -0.050 0.000 0.882 176 E CA -0.562 56.003 56.400 0.274 0.000 0.769 176 E CB 1.145 31.058 29.700 0.355 0.000 1.185 176 E HN 0.734 nan 8.360 nan 0.000 0.415 177 W N 4.275 125.594 121.300 0.033 0.000 2.475 177 W HA 0.404 5.064 4.660 0.001 0.000 0.320 177 W C -0.388 175.971 176.519 -0.267 0.000 1.022 177 W CA -0.691 56.552 57.345 -0.170 0.000 1.240 177 W CB 1.577 30.990 29.460 -0.078 0.000 1.328 177 W HN 0.203 nan 8.180 nan 0.000 0.439 178 K N 3.693 123.933 120.400 -0.266 0.000 2.265 178 K HA 0.506 4.826 4.320 0.002 0.000 0.267 178 K C -1.256 175.101 176.600 -0.406 0.000 0.994 178 K CA -0.825 55.341 56.287 -0.201 0.000 0.860 178 K CB 1.363 33.775 32.500 -0.148 0.000 1.099 178 K HN 0.232 nan 8.250 nan 0.000 0.448 179 F N 1.178 121.081 119.950 -0.079 0.000 2.403 179 F HA 0.208 4.736 4.527 0.001 0.000 0.355 179 F C 0.360 176.131 175.800 -0.047 0.000 1.119 179 F CA -0.796 57.106 58.000 -0.164 0.000 1.007 179 F CB 1.815 40.547 39.000 -0.446 0.000 1.194 179 F HN 0.267 nan 8.300 nan 0.000 0.443 180 T N 5.273 119.883 114.554 0.092 0.000 2.738 180 T HA 0.459 4.810 4.350 0.002 0.000 0.298 180 T C 0.154 174.898 174.700 0.074 0.000 0.962 180 T CA -0.301 61.835 62.100 0.061 0.000 0.972 180 T CB 0.213 69.090 68.868 0.014 0.000 0.928 180 T HN 0.304 nan 8.240 nan 0.000 0.474 181 I N 4.476 125.069 120.570 0.039 0.000 2.291 181 I HA 0.213 4.384 4.170 0.002 0.000 0.292 181 I C 0.697 176.783 176.117 -0.051 0.000 1.064 181 I CA -0.373 60.919 61.300 -0.013 0.000 1.269 181 I CB 0.399 38.296 38.000 -0.170 0.000 1.418 181 I HN 0.617 nan 8.210 nan 0.000 0.485 182 T N 3.462 118.009 114.554 -0.011 0.000 3.331 182 T HA 0.389 4.740 4.350 0.002 0.000 0.381 182 T C -2.478 172.220 174.700 -0.003 0.000 1.656 182 T CA -2.238 59.853 62.100 -0.015 0.000 1.453 182 T CB 0.211 69.081 68.868 0.003 0.000 1.066 182 T HN 0.119 nan 8.240 nan 0.000 0.655 183 P HA 0.102 nan 4.420 nan 0.000 0.264 183 P C -1.447 175.864 177.300 0.018 0.000 1.183 183 P CA -0.847 62.255 63.100 0.003 0.000 0.763 183 P CB 0.274 31.966 31.700 -0.013 0.000 0.807 184 P HA 0.045 nan 4.420 nan 0.000 0.262 184 P C -0.376 176.968 177.300 0.072 0.000 1.304 184 P CA 0.357 63.489 63.100 0.053 0.000 0.859 184 P CB 0.249 31.978 31.700 0.048 0.000 1.310 185 T N -2.656 111.940 114.554 0.070 0.000 2.908 185 T HA 0.774 5.125 4.350 0.002 0.000 0.290 185 T C -0.710 174.062 174.700 0.121 0.000 1.034 185 T CA -0.922 61.238 62.100 0.100 0.000 1.010 185 T CB 2.353 71.270 68.868 0.082 0.000 1.068 185 T HN 0.058 nan 8.240 nan 0.000 0.481 186 A N 1.811 124.744 122.820 0.189 0.000 2.318 186 A HA 0.699 5.020 4.320 0.002 0.000 0.317 186 A C -0.485 177.193 177.584 0.157 0.000 1.159 186 A CA -0.841 51.326 52.037 0.216 0.000 0.799 186 A CB 1.153 20.410 19.000 0.428 0.000 1.194 186 A HN 0.721 nan 8.150 nan 0.000 0.479 187 Q N 0.452 120.303 119.800 0.086 0.000 2.259 187 Q HA 0.552 4.893 4.340 0.002 0.000 0.249 187 Q C -0.508 175.471 176.000 -0.035 0.000 0.914 187 Q CA -0.008 55.812 55.803 0.028 0.000 0.904 187 Q CB 1.661 30.400 28.738 0.002 0.000 1.213 187 Q HN 0.477 nan 8.270 nan 0.000 0.428 188 V N 1.082 120.944 119.914 -0.087 0.000 2.540 188 V HA 0.905 5.026 4.120 0.002 0.000 0.302 188 V C -0.755 175.197 176.094 -0.236 0.000 1.035 188 V CA -0.898 61.251 62.300 -0.252 0.000 0.873 188 V CB 1.627 33.342 31.823 -0.181 0.000 0.992 188 V HN 0.782 nan 8.190 nan 0.000 0.428 189 A N 3.528 126.151 122.820 -0.328 0.000 2.398 189 A HA 1.017 5.338 4.320 0.002 0.000 0.301 189 A C -0.482 176.832 177.584 -0.449 0.000 1.041 189 A CA -0.128 51.728 52.037 -0.301 0.000 0.711 189 A CB 1.840 20.718 19.000 -0.204 0.000 1.240 189 A HN 1.613 nan 8.150 nan 0.000 0.420 190 A N 1.076 123.558 122.820 -0.564 0.000 2.587 190 A HA 0.787 5.108 4.320 0.002 0.000 0.293 190 A C -1.459 175.776 177.584 -0.582 0.000 1.087 190 A CA -0.508 51.039 52.037 -0.817 0.000 0.692 190 A CB 1.556 19.380 19.000 -1.959 0.000 1.291 190 A HN 1.426 nan 8.150 nan 0.000 0.407 191 V N 2.008 121.631 119.914 -0.485 0.000 2.444 191 V HA 0.467 4.588 4.120 0.002 0.000 0.294 191 V C -0.620 175.265 176.094 -0.348 0.000 1.022 191 V CA -0.272 61.829 62.300 -0.331 0.000 0.850 191 V CB 1.303 33.010 31.823 -0.193 0.000 0.992 191 V HN 0.724 nan 8.190 nan 0.000 0.426 192 L N 5.016 125.993 121.223 -0.410 0.000 2.317 192 L HA 0.694 5.035 4.340 0.002 0.000 0.281 192 L C -0.182 176.435 176.870 -0.422 0.000 1.024 192 L CA -0.645 53.921 54.840 -0.457 0.000 0.810 192 L CB 1.613 43.290 42.059 -0.637 0.000 1.240 192 L HN 0.493 nan 8.230 nan 0.000 0.427 193 K N 4.141 124.294 120.400 -0.412 0.000 2.464 193 K HA 0.727 5.047 4.320 0.002 0.000 0.253 193 K C -1.350 175.120 176.600 -0.216 0.000 0.933 193 K CA -0.641 55.511 56.287 -0.225 0.000 0.801 193 K CB 3.145 35.536 32.500 -0.183 0.000 1.271 193 K HN 0.445 nan 8.250 nan 0.000 0.430 194 I N 1.578 122.135 120.570 -0.022 0.000 2.647 194 I HA 0.296 4.467 4.170 0.002 0.000 0.295 194 I C -0.973 175.219 176.117 0.125 0.000 1.078 194 I CA -0.726 60.623 61.300 0.082 0.000 1.048 194 I CB 2.571 40.651 38.000 0.133 0.000 1.239 194 I HN 0.501 nan 8.210 nan 0.000 0.421 195 Q N 4.399 124.308 119.800 0.183 0.000 2.289 195 Q HA 0.730 5.071 4.340 0.002 0.000 0.270 195 Q C -2.152 174.010 176.000 0.270 0.000 1.038 195 Q CA -0.566 55.354 55.803 0.194 0.000 0.812 195 Q CB 2.884 31.723 28.738 0.167 0.000 1.300 195 Q HN 0.507 nan 8.270 nan 0.000 0.427 196 V N 3.205 123.284 119.914 0.275 0.000 2.760 196 V HA 0.425 4.546 4.120 0.002 0.000 0.309 196 V C -1.178 175.157 176.094 0.400 0.000 1.077 196 V CA -0.693 61.814 62.300 0.345 0.000 0.910 196 V CB 2.018 34.008 31.823 0.279 0.000 1.008 196 V HN 0.837 nan 8.190 nan 0.000 0.424 197 H N 3.806 123.089 119.070 0.356 0.000 2.658 197 H HA 0.540 5.096 4.556 0.001 0.000 0.337 197 H C -2.146 173.515 175.328 0.555 0.000 1.009 197 H CA -0.552 55.721 56.048 0.375 0.000 1.231 197 H CB 1.747 31.689 29.762 0.299 0.000 1.508 197 H HN 0.725 nan 8.280 nan 0.000 0.517 198 Y N 6.332 126.779 120.300 0.246 0.000 2.350 198 Y HA 0.201 4.754 4.550 0.005 0.000 0.338 198 Y C -1.247 174.705 175.900 0.087 0.000 0.961 198 Y CA -0.681 57.513 58.100 0.157 0.000 1.100 198 Y CB 0.737 39.263 38.460 0.110 0.000 1.179 198 Y HN 0.693 nan 8.280 nan 0.000 0.454 199 Y N 2.295 122.296 120.300 -0.498 0.000 2.809 199 Y HA 0.387 4.936 4.550 -0.002 0.000 0.251 199 Y C 1.026 176.705 175.900 -0.368 0.000 1.136 199 Y CA -0.499 57.399 58.100 -0.337 0.000 1.185 199 Y CB -0.159 38.098 38.460 -0.338 0.000 1.260 199 Y HN 0.585 nan 8.280 nan 0.000 0.576 200 E N 1.160 120.872 120.200 -0.814 0.000 2.208 200 E HA -0.137 4.214 4.350 0.002 0.000 0.193 200 E C 0.451 176.847 176.600 -0.341 0.000 0.988 200 E CA 1.401 57.424 56.400 -0.629 0.000 0.828 200 E CB 0.341 29.749 29.700 -0.485 0.000 0.763 200 E HN 0.587 nan 8.360 nan 0.000 0.478 201 D N -0.966 119.352 120.400 -0.136 0.000 2.685 201 D HA 0.173 4.814 4.640 0.002 0.000 0.254 201 D C 0.310 176.619 176.300 0.015 0.000 1.414 201 D CA 0.595 54.600 54.000 0.008 0.000 1.145 201 D CB 0.178 41.065 40.800 0.146 0.000 0.941 201 D HN 0.121 nan 8.370 nan 0.000 0.250 202 G N 0.119 108.973 108.800 0.091 0.000 2.519 202 G HA2 0.259 4.220 3.960 0.002 0.000 0.307 202 G HA3 0.259 4.220 3.960 0.002 0.000 0.307 202 G C -0.532 174.468 174.900 0.166 0.000 1.266 202 G CA -0.463 44.697 45.100 0.099 0.000 0.970 202 G HN 0.113 nan 8.290 nan 0.000 0.481 203 N N 0.172 118.984 118.700 0.187 0.000 2.068 203 N HA -0.051 4.690 4.740 0.002 0.000 0.290 203 N C -0.340 175.333 175.510 0.271 0.000 1.372 203 N CA 0.497 53.713 53.050 0.277 0.000 0.863 203 N CB 0.117 38.728 38.487 0.207 0.000 1.174 203 N HN 0.203 nan 8.380 nan 0.000 0.494 204 V N 4.277 124.404 119.914 0.355 0.000 2.588 204 V HA 0.387 4.508 4.120 0.002 0.000 0.304 204 V C -0.145 176.165 176.094 0.359 0.000 1.042 204 V CA -0.778 61.694 62.300 0.288 0.000 0.877 204 V CB 1.963 33.926 31.823 0.234 0.000 0.996 204 V HN 0.549 nan 8.190 nan 0.000 0.425 205 Q N 2.923 122.866 119.800 0.239 0.000 2.372 205 Q HA 0.629 4.970 4.340 0.002 0.000 0.273 205 Q C -1.511 174.579 176.000 0.150 0.000 1.078 205 Q CA -0.904 55.032 55.803 0.222 0.000 0.806 205 Q CB 3.248 32.071 28.738 0.142 0.000 1.332 205 Q HN 0.609 nan 8.270 nan 0.000 0.435 206 L N 2.393 123.714 121.223 0.163 0.000 2.282 206 L HA 0.555 4.896 4.340 0.002 0.000 0.288 206 L C -1.479 175.460 176.870 0.115 0.000 1.033 206 L CA -0.456 54.456 54.840 0.120 0.000 0.807 206 L CB 1.545 43.692 42.059 0.147 0.000 1.209 206 L HN 0.407 nan 8.230 nan 0.000 0.423 207 V N 4.289 124.251 119.914 0.080 0.000 2.531 207 V HA 0.737 4.858 4.120 0.002 0.000 0.301 207 V C -0.369 175.774 176.094 0.082 0.000 1.034 207 V CA -0.368 61.982 62.300 0.083 0.000 0.865 207 V CB 1.686 33.548 31.823 0.066 0.000 0.995 207 V HN 0.842 nan 8.190 nan 0.000 0.424 208 S N 3.732 119.495 115.700 0.105 0.000 2.546 208 S HA 0.764 5.235 4.470 0.002 0.000 0.274 208 S C -1.320 173.378 174.600 0.163 0.000 1.121 208 S CA -0.607 57.665 58.200 0.121 0.000 0.887 208 S CB 1.413 64.684 63.200 0.119 0.000 1.094 208 S HN 1.077 nan 8.310 nan 0.000 0.474 209 H N 1.515 120.583 119.070 -0.003 0.000 2.980 209 H HA 0.662 5.219 4.556 0.001 0.000 0.367 209 H C -1.601 173.594 175.328 -0.221 0.000 1.206 209 H CA -0.860 55.109 56.048 -0.131 0.000 1.126 209 H CB 1.635 31.311 29.762 -0.144 0.000 1.838 209 H HN 0.656 nan 8.280 nan 0.000 0.552 210 K N 1.840 121.933 120.400 -0.512 0.000 2.535 210 K HA 0.234 4.555 4.320 0.002 0.000 0.250 210 K C -1.677 174.698 176.600 -0.374 0.000 0.948 210 K CA -0.639 55.318 56.287 -0.550 0.000 0.796 210 K CB 1.848 33.861 32.500 -0.811 0.000 1.216 210 K HN 0.589 nan 8.250 nan 0.000 0.432 211 D N 4.291 124.542 120.400 -0.250 0.000 2.210 211 D HA 0.341 4.982 4.640 0.002 0.000 0.249 211 D C -0.000 176.160 176.300 -0.233 0.000 1.062 211 D CA -0.183 53.689 54.000 -0.214 0.000 0.891 211 D CB 1.240 41.966 40.800 -0.123 0.000 1.186 211 D HN 0.343 nan 8.370 nan 0.000 0.432 212 I N 1.238 121.633 120.570 -0.291 0.000 2.545 212 I HA 0.260 4.431 4.170 0.002 0.000 0.292 212 I C -0.194 175.793 176.117 -0.217 0.000 1.040 212 I CA -0.592 60.557 61.300 -0.252 0.000 1.068 212 I CB 2.008 39.792 38.000 -0.360 0.000 1.251 212 I HN 0.250 nan 8.210 nan 0.000 0.424 213 Q N 4.423 124.151 119.800 -0.120 0.000 2.337 213 Q HA 0.481 4.822 4.340 0.002 0.000 0.270 213 Q C -1.815 174.167 176.000 -0.030 0.000 1.043 213 Q CA -0.407 55.343 55.803 -0.088 0.000 0.794 213 Q CB 2.733 31.431 28.738 -0.067 0.000 1.281 213 Q HN 0.652 nan 8.270 nan 0.000 0.446 214 D N 0.386 120.777 120.400 -0.014 0.000 2.825 214 D HA 0.507 5.148 4.640 0.002 0.000 0.327 214 D C -1.730 174.595 176.300 0.042 0.000 1.277 214 D CA -0.150 53.872 54.000 0.036 0.000 0.950 214 D CB 2.448 43.302 40.800 0.091 0.000 1.438 214 D HN 0.430 nan 8.370 nan 0.000 0.526 215 S N -0.222 115.524 115.700 0.077 0.000 2.556 215 S HA 0.743 5.213 4.470 0.002 0.000 0.271 215 S C -1.860 172.823 174.600 0.138 0.000 1.135 215 S CA -0.470 57.787 58.200 0.095 0.000 0.858 215 S CB 1.401 64.643 63.200 0.071 0.000 1.114 215 S HN 0.284 nan 8.310 nan 0.000 0.468 216 V N 2.784 122.809 119.914 0.185 0.000 3.147 216 V HA 0.571 4.691 4.120 0.002 0.000 0.306 216 V C -1.539 174.677 176.094 0.204 0.000 1.209 216 V CA -0.662 61.768 62.300 0.216 0.000 1.023 216 V CB 2.373 34.388 31.823 0.320 0.000 1.059 216 V HN 0.940 nan 8.190 nan 0.000 0.435 217 Q N 2.500 122.396 119.800 0.161 0.000 2.279 217 Q HA 0.380 4.721 4.340 0.002 0.000 0.256 217 Q C -0.384 175.697 176.000 0.135 0.000 0.937 217 Q CA -0.160 55.718 55.803 0.125 0.000 0.933 217 Q CB 1.673 30.462 28.738 0.084 0.000 1.189 217 Q HN 0.773 nan 8.270 nan 0.000 0.417 218 V N 1.007 121.006 119.914 0.142 0.000 2.509 218 V HA 0.573 4.694 4.120 0.002 0.000 0.284 218 V C 0.261 176.435 176.094 0.133 0.000 1.047 218 V CA 0.091 62.489 62.300 0.163 0.000 0.952 218 V CB 1.251 33.199 31.823 0.209 0.000 0.988 218 V HN 0.898 nan 8.190 nan 0.000 0.469 219 S N 4.146 119.911 115.700 0.108 0.000 4.359 219 S HA 0.524 4.995 4.470 0.002 0.000 0.202 219 S C 0.709 175.347 174.600 0.064 0.000 1.078 219 S CA 0.151 58.390 58.200 0.065 0.000 1.776 219 S CB -0.011 63.187 63.200 -0.003 0.000 0.891 219 S HN 1.521 nan 8.310 nan 0.000 0.780 220 S N 1.951 117.601 115.700 -0.084 0.000 2.634 220 S HA 0.213 4.684 4.470 0.002 0.000 0.261 220 S C 0.713 174.953 174.600 -0.600 0.000 1.271 220 S CA 0.055 58.118 58.200 -0.228 0.000 0.985 220 S CB 0.081 63.160 63.200 -0.202 0.000 0.968 220 S HN 0.684 nan 8.310 nan 0.000 0.568 221 D N 0.815 120.611 120.400 -1.006 0.000 2.123 221 D HA -0.146 4.495 4.640 0.002 0.000 0.196 221 D C 1.913 177.751 176.300 -0.770 0.000 0.992 221 D CA 1.027 54.155 54.000 -1.452 0.000 0.833 221 D CB -1.003 38.938 40.800 -1.432 0.000 0.954 221 D HN 0.316 nan 8.370 nan 0.000 0.455 222 V N 0.917 120.533 119.914 -0.496 0.000 2.270 222 V HA -0.254 3.867 4.120 0.002 0.000 0.245 222 V C 2.804 178.723 176.094 -0.293 0.000 1.043 222 V CA 1.916 64.017 62.300 -0.332 0.000 1.014 222 V CB -0.684 31.001 31.823 -0.230 0.000 0.645 222 V HN 0.165 nan 8.190 nan 0.000 0.447 223 Q N -0.636 119.006 119.800 -0.264 0.000 2.124 223 Q HA -0.175 4.165 4.340 0.002 0.000 0.202 223 Q C 2.302 178.158 176.000 -0.240 0.000 0.977 223 Q CA 2.090 57.774 55.803 -0.198 0.000 0.850 223 Q CB -0.291 28.362 28.738 -0.141 0.000 0.901 223 Q HN 0.632 nan 8.270 nan 0.000 0.429 224 T N 0.559 114.906 114.554 -0.346 0.000 2.857 224 T HA -0.066 4.285 4.350 0.002 0.000 0.266 224 T C 1.901 176.146 174.700 -0.759 0.000 1.048 224 T CA 0.962 62.780 62.100 -0.469 0.000 1.139 224 T CB -0.241 68.377 68.868 -0.417 0.000 0.874 224 T HN 0.367 nan 8.240 nan 0.000 0.455 225 A N 2.071 124.501 122.820 -0.649 0.000 1.908 225 A HA -0.178 4.143 4.320 0.002 0.000 0.218 225 A C 2.271 179.687 177.584 -0.279 0.000 1.181 225 A CA 1.672 53.412 52.037 -0.496 0.000 0.627 225 A CB -0.489 18.309 19.000 -0.336 0.000 0.818 225 A HN 0.426 nan 8.150 nan 0.000 0.445 226 K N -0.938 119.328 120.400 -0.223 0.000 2.032 226 K HA -0.203 4.118 4.320 0.002 0.000 0.209 226 K C 2.139 178.687 176.600 -0.088 0.000 1.048 226 K CA 1.665 57.875 56.287 -0.129 0.000 0.927 226 K CB -0.165 32.270 32.500 -0.108 0.000 0.712 226 K HN 0.431 nan 8.250 nan 0.000 0.441 227 E N 0.487 120.634 120.200 -0.089 0.000 2.058 227 E HA -0.137 4.214 4.350 0.002 0.000 0.194 227 E C 1.658 178.347 176.600 0.147 0.000 0.997 227 E CA 1.414 57.827 56.400 0.022 0.000 0.801 227 E CB -0.260 29.464 29.700 0.040 0.000 0.746 227 E HN 0.275 nan 8.360 nan 0.000 0.450 228 F N -0.461 119.392 119.950 -0.162 0.000 2.065 228 F HA -0.263 4.265 4.527 0.001 0.000 0.298 228 F C 2.119 177.762 175.800 -0.263 0.000 1.112 228 F CA 0.280 58.120 58.000 -0.266 0.000 1.212 228 F CB -0.277 38.315 39.000 -0.681 0.000 0.975 228 F HN 0.097 nan 8.300 nan 0.000 0.476 229 I N 0.630 121.151 120.570 -0.082 0.000 2.226 229 I HA -0.284 3.887 4.170 0.002 0.000 0.245 229 I C 2.093 178.034 176.117 -0.294 0.000 1.100 229 I CA 1.547 62.685 61.300 -0.270 0.000 1.374 229 I CB -0.639 37.240 38.000 -0.202 0.000 1.057 229 I HN -0.003 nan 8.210 nan 0.000 0.413 230 K N 0.080 120.400 120.400 -0.132 0.000 2.103 230 K HA -0.138 4.182 4.320 0.002 0.000 0.207 230 K C 2.142 178.686 176.600 -0.092 0.000 1.048 230 K CA 1.452 57.687 56.287 -0.087 0.000 0.930 230 K CB -0.293 32.196 32.500 -0.019 0.000 0.716 230 K HN 0.308 nan 8.250 nan 0.000 0.444 231 I N 0.904 121.431 120.570 -0.071 0.000 2.226 231 I HA -0.276 3.895 4.170 0.002 0.000 0.245 231 I C 2.273 178.261 176.117 -0.215 0.000 1.100 231 I CA 1.238 62.512 61.300 -0.043 0.000 1.374 231 I CB -0.249 37.795 38.000 0.073 0.000 1.057 231 I HN 0.120 nan 8.210 nan 0.000 0.413 232 I N 0.572 120.801 120.570 -0.568 0.000 2.163 232 I HA -0.305 3.866 4.170 0.002 0.000 0.240 232 I C 2.668 178.539 176.117 -0.411 0.000 1.081 232 I CA 1.510 62.242 61.300 -0.948 0.000 1.353 232 I CB -0.431 36.806 38.000 -1.271 0.000 1.054 232 I HN 0.267 nan 8.210 nan 0.000 0.407 233 E N 1.383 121.274 120.200 -0.516 0.000 2.070 233 E HA -0.288 4.063 4.350 0.002 0.000 0.197 233 E C 1.842 178.449 176.600 0.011 0.000 1.004 233 E CA 2.109 58.380 56.400 -0.215 0.000 0.805 233 E CB -0.111 29.498 29.700 -0.152 0.000 0.744 233 E HN 0.535 nan 8.360 nan 0.000 0.451 234 N N -0.195 118.512 118.700 0.011 0.000 2.142 234 N HA -0.132 4.609 4.740 0.002 0.000 0.186 234 N C 1.819 177.425 175.510 0.161 0.000 1.023 234 N CA 1.103 54.205 53.050 0.087 0.000 0.852 234 N CB -0.155 38.377 38.487 0.074 0.000 0.998 234 N HN 0.210 nan 8.380 nan 0.000 0.424 235 A N 1.362 124.309 122.820 0.212 0.000 1.898 235 A HA -0.136 4.185 4.320 0.002 0.000 0.216 235 A C 1.939 179.767 177.584 0.408 0.000 1.181 235 A CA 1.218 53.448 52.037 0.322 0.000 0.620 235 A CB -0.316 18.982 19.000 0.496 0.000 0.819 235 A HN 0.271 nan 8.150 nan 0.000 0.442 236 E N 0.059 120.539 120.200 0.468 0.000 2.072 236 E HA -0.160 4.191 4.350 0.002 0.000 0.191 236 E C 1.667 178.535 176.600 0.446 0.000 0.985 236 E CA 0.995 57.766 56.400 0.619 0.000 0.801 236 E CB -0.258 29.863 29.700 0.703 0.000 0.750 236 E HN 0.525 nan 8.360 nan 0.000 0.452 237 N N 1.410 120.273 118.700 0.272 0.000 2.069 237 N HA -0.174 4.567 4.740 0.002 0.000 0.191 237 N C 1.660 177.293 175.510 0.205 0.000 1.031 237 N CA 1.040 54.205 53.050 0.192 0.000 0.852 237 N CB -0.270 38.302 38.487 0.142 0.000 1.018 237 N HN 0.272 nan 8.380 nan 0.000 0.423 238 E N -0.435 119.898 120.200 0.222 0.000 2.085 238 E HA -0.221 4.130 4.350 0.002 0.000 0.194 238 E C 1.703 178.459 176.600 0.259 0.000 0.994 238 E CA 0.969 57.490 56.400 0.203 0.000 0.801 238 E CB -0.179 29.633 29.700 0.186 0.000 0.743 238 E HN 0.407 nan 8.360 nan 0.000 0.453 239 Y N 1.517 121.929 120.300 0.187 0.000 2.220 239 Y HA -0.175 4.376 4.550 0.001 0.000 0.291 239 Y C 2.300 178.324 175.900 0.206 0.000 1.129 239 Y CA 1.760 59.966 58.100 0.178 0.000 1.161 239 Y CB -0.352 38.237 38.460 0.214 0.000 0.997 239 Y HN -0.042 nan 8.280 nan 0.000 0.522 240 Q N -0.606 119.313 119.800 0.199 0.000 2.084 240 Q HA -0.163 4.177 4.340 0.002 0.000 0.202 240 Q C 1.899 177.923 176.000 0.040 0.000 0.978 240 Q CA 2.389 58.233 55.803 0.067 0.000 0.844 240 Q CB -0.112 28.704 28.738 0.131 0.000 0.898 240 Q HN 0.498 nan 8.270 nan 0.000 0.426 241 T N 0.551 115.151 114.554 0.077 0.000 2.759 241 T HA -0.150 4.201 4.350 0.002 0.000 0.269 241 T C 1.755 176.488 174.700 0.055 0.000 1.042 241 T CA 1.260 63.396 62.100 0.061 0.000 1.140 241 T CB -0.328 68.582 68.868 0.071 0.000 0.864 241 T HN 0.450 nan 8.240 nan 0.000 0.455 242 A N 1.390 124.249 122.820 0.065 0.000 1.929 242 A HA 0.039 4.360 4.320 0.002 0.000 0.216 242 A C 2.271 179.870 177.584 0.024 0.000 1.176 242 A CA 0.750 52.823 52.037 0.059 0.000 0.628 242 A CB -0.565 18.495 19.000 0.100 0.000 0.816 242 A HN 0.371 nan 8.150 nan 0.000 0.444 243 I N -0.154 120.397 120.570 -0.032 0.000 2.118 243 I HA -0.221 3.950 4.170 0.002 0.000 0.241 243 I C 2.768 178.956 176.117 0.118 0.000 1.070 243 I CA 2.010 63.287 61.300 -0.040 0.000 1.327 243 I CB -1.291 36.627 38.000 -0.137 0.000 1.034 243 I HN 0.400 nan 8.210 nan 0.000 0.405 244 S N 0.186 115.960 115.700 0.123 0.000 2.359 244 S HA -0.224 4.247 4.470 0.002 0.000 0.224 244 S C 1.904 176.578 174.600 0.124 0.000 1.035 244 S CA 1.627 59.914 58.200 0.145 0.000 1.018 244 S CB -0.125 63.107 63.200 0.053 0.000 0.876 244 S HN 0.427 nan 8.310 nan 0.000 0.448 245 E N 0.522 120.766 120.200 0.075 0.000 2.058 245 E HA -0.179 4.172 4.350 0.002 0.000 0.194 245 E C 2.068 178.701 176.600 0.054 0.000 0.997 245 E CA 1.346 57.780 56.400 0.056 0.000 0.801 245 E CB -0.215 29.510 29.700 0.042 0.000 0.746 245 E HN 0.463 nan 8.360 nan 0.000 0.450 246 N N -0.257 118.464 118.700 0.033 0.000 2.166 246 N HA -0.170 4.571 4.740 0.002 0.000 0.186 246 N C 1.409 176.905 175.510 -0.023 0.000 1.019 246 N CA 1.158 54.198 53.050 -0.017 0.000 0.856 246 N CB -0.172 38.272 38.487 -0.072 0.000 0.993 246 N HN 0.212 nan 8.380 nan 0.000 0.426 247 Y N 0.317 120.599 120.300 -0.029 0.000 2.128 247 Y HA -0.267 4.283 4.550 0.001 0.000 0.284 247 Y C 2.623 178.503 175.900 -0.034 0.000 1.154 247 Y CA 1.801 59.876 58.100 -0.042 0.000 1.149 247 Y CB -0.338 38.090 38.460 -0.054 0.000 0.976 247 Y HN 0.199 nan 8.280 nan 0.000 0.505 248 Q N 0.069 119.959 119.800 0.151 0.000 2.061 248 Q HA -0.166 4.175 4.340 0.002 0.000 0.204 248 Q C 2.050 178.087 176.000 0.062 0.000 0.984 248 Q CA 2.687 58.539 55.803 0.083 0.000 0.846 248 Q CB -0.746 28.027 28.738 0.058 0.000 0.902 248 Q HN 0.367 nan 8.270 nan 0.000 0.421 249 T N 0.737 115.320 114.554 0.048 0.000 2.652 249 T HA -0.191 4.159 4.350 0.002 0.000 0.267 249 T C 1.811 176.537 174.700 0.043 0.000 1.039 249 T CA 1.874 63.997 62.100 0.037 0.000 1.153 249 T CB -0.283 68.599 68.868 0.022 0.000 0.863 249 T HN 0.312 nan 8.240 nan 0.000 0.428 250 M N 1.556 121.172 119.600 0.027 0.000 2.080 250 M HA -0.145 4.336 4.480 0.002 0.000 0.260 250 M C 2.791 179.134 176.300 0.072 0.000 1.068 250 M CA 1.988 57.304 55.300 0.027 0.000 1.109 250 M CB -0.662 31.913 32.600 -0.042 0.000 1.342 250 M HN 0.410 nan 8.290 nan 0.000 0.405 251 S N 0.492 116.231 115.700 0.065 0.000 2.382 251 S HA -0.169 4.302 4.470 0.002 0.000 0.228 251 S C 1.353 176.042 174.600 0.148 0.000 1.027 251 S CA 1.647 59.895 58.200 0.080 0.000 0.991 251 S CB -0.605 62.625 63.200 0.050 0.000 0.823 251 S HN 0.626 nan 8.310 nan 0.000 0.469 252 D N -0.014 120.449 120.400 0.105 0.000 2.367 252 D HA 0.129 4.770 4.640 0.002 0.000 0.207 252 D C 1.352 177.701 176.300 0.081 0.000 1.034 252 D CA 0.795 54.849 54.000 0.091 0.000 0.861 252 D CB -0.212 40.624 40.800 0.059 0.000 0.943 252 D HN 0.429 nan 8.370 nan 0.000 0.515 253 T N -1.083 113.522 114.554 0.084 0.000 3.397 253 T HA 0.045 4.396 4.350 0.002 0.000 0.233 253 T C 1.741 176.487 174.700 0.078 0.000 0.969 253 T CA 1.126 63.264 62.100 0.063 0.000 1.316 253 T CB -0.367 68.527 68.868 0.044 0.000 1.175 253 T HN 0.038 nan 8.240 nan 0.000 0.381 254 T N 2.725 117.333 114.554 0.090 0.000 2.746 254 T HA -0.045 4.306 4.350 0.002 0.000 0.267 254 T C 1.621 176.415 174.700 0.157 0.000 1.039 254 T CA 1.055 63.211 62.100 0.095 0.000 1.142 254 T CB -0.501 68.413 68.868 0.078 0.000 0.866 254 T HN 0.162 nan 8.240 nan 0.000 0.444 255 F N 2.310 122.265 119.950 0.007 0.000 2.069 255 F HA -0.060 4.468 4.527 0.002 0.000 0.298 255 F C 2.169 177.975 175.800 0.009 0.000 1.113 255 F CA 1.137 59.144 58.000 0.011 0.000 1.214 255 F CB -0.461 38.549 39.000 0.016 0.000 0.978 255 F HN 0.016 nan 8.300 nan 0.000 0.474 256 K N -0.292 120.115 120.400 0.012 0.000 2.152 256 K HA -0.146 4.175 4.320 0.002 0.000 0.206 256 K C 2.176 178.726 176.600 -0.083 0.000 1.048 256 K CA 1.210 57.442 56.287 -0.092 0.000 0.933 256 K CB -0.472 32.019 32.500 -0.015 0.000 0.721 256 K HN 0.323 nan 8.250 nan 0.000 0.447 257 A N 0.762 123.566 122.820 -0.026 0.000 2.066 257 A HA -0.054 4.267 4.320 0.002 0.000 0.218 257 A C 1.939 179.505 177.584 -0.031 0.000 1.157 257 A CA 0.968 52.994 52.037 -0.019 0.000 0.670 257 A CB -0.298 18.707 19.000 0.008 0.000 0.804 257 A HN 0.129 nan 8.150 nan 0.000 0.453 258 L N -1.896 119.301 121.223 -0.044 0.000 2.071 258 L HA 0.123 4.464 4.340 0.002 0.000 0.201 258 L C 1.467 178.272 176.870 -0.108 0.000 1.076 258 L CA 0.765 55.576 54.840 -0.049 0.000 0.755 258 L CB -0.036 42.026 42.059 0.006 0.000 0.915 258 L HN 0.322 nan 8.230 nan 0.000 0.445 259 R N -0.171 120.195 120.500 -0.225 0.000 2.538 259 R HA 0.349 4.690 4.340 0.002 0.000 0.292 259 R C -0.744 175.405 176.300 -0.252 0.000 1.008 259 R CA -0.616 55.352 56.100 -0.219 0.000 0.896 259 R CB 1.509 31.678 30.300 -0.219 0.000 1.187 259 R HN 0.022 nan 8.270 nan 0.000 0.440 260 R N 2.087 122.495 120.500 -0.153 0.000 2.738 260 R HA 0.005 4.346 4.340 0.002 0.000 0.268 260 R C 0.846 177.072 176.300 -0.123 0.000 1.062 260 R CA 0.004 56.030 56.100 -0.123 0.000 1.158 260 R CB 0.600 30.852 30.300 -0.080 0.000 1.046 260 R HN 0.677 nan 8.270 nan 0.000 0.493 261 Q N 0.415 120.160 119.800 -0.092 0.000 2.079 261 Q HA 0.003 4.344 4.340 0.002 0.000 0.200 261 Q C 0.353 176.328 176.000 -0.042 0.000 0.974 261 Q CA 1.076 56.843 55.803 -0.061 0.000 0.840 261 Q CB 0.179 28.897 28.738 -0.032 0.000 0.898 261 Q HN 0.416 nan 8.270 nan 0.000 0.430 262 L N -0.450 120.748 121.223 -0.042 0.000 2.415 262 L HA 0.453 4.794 4.340 0.002 0.000 0.256 262 L C -2.497 174.345 176.870 -0.047 0.000 1.010 262 L CA -2.458 52.359 54.840 -0.038 0.000 0.826 262 L CB 2.162 44.205 42.059 -0.027 0.000 1.405 262 L HN -0.171 nan 8.230 nan 0.000 0.410 263 P HA -0.001 nan 4.420 nan 0.000 0.271 263 P C 0.914 178.184 177.300 -0.049 0.000 1.233 263 P CA -0.448 62.615 63.100 -0.061 0.000 0.789 263 P CB 0.565 32.217 31.700 -0.080 0.000 0.951 264 V N -0.823 119.063 119.914 -0.047 0.000 2.660 264 V HA -0.257 3.864 4.120 0.002 0.000 0.257 264 V C 1.748 177.821 176.094 -0.036 0.000 1.088 264 V CA 2.448 64.725 62.300 -0.038 0.000 1.106 264 V CB -2.509 29.293 31.823 -0.035 0.000 0.686 264 V HN 0.708 nan 8.190 nan 0.000 0.481 265 T N -2.330 112.198 114.554 -0.044 0.000 2.996 265 T HA -0.163 4.188 4.350 0.002 0.000 0.271 265 T C 1.320 176.000 174.700 -0.034 0.000 1.126 265 T CA 1.071 63.147 62.100 -0.041 0.000 1.103 265 T CB -0.691 68.145 68.868 -0.054 0.000 0.870 265 T HN 0.658 nan 8.240 nan 0.000 0.528 266 R N 0.106 120.586 120.500 -0.032 0.000 3.758 266 R HA -0.134 4.207 4.340 0.002 0.000 0.299 266 R C 0.009 176.296 176.300 -0.022 0.000 1.182 266 R CA 1.033 57.118 56.100 -0.024 0.000 0.809 266 R CB -2.623 27.666 30.300 -0.018 0.000 1.249 266 R HN 0.590 nan 8.270 nan 0.000 0.497 267 T N -1.007 113.530 114.554 -0.029 0.000 2.816 267 T HA 0.415 4.766 4.350 0.002 0.000 0.299 267 T C -0.675 174.006 174.700 -0.032 0.000 1.230 267 T CA -0.878 61.208 62.100 -0.023 0.000 1.007 267 T CB 1.589 70.446 68.868 -0.018 0.000 1.289 267 T HN 0.122 nan 8.240 nan 0.000 0.508 268 K N 1.035 121.425 120.400 -0.017 0.000 2.234 268 K HA 0.358 4.679 4.320 0.002 0.000 0.251 268 K C 0.092 176.654 176.600 -0.064 0.000 1.011 268 K CA -0.261 56.017 56.287 -0.015 0.000 0.889 268 K CB 0.295 32.815 32.500 0.033 0.000 1.011 268 K HN 0.435 nan 8.250 nan 0.000 0.505 269 I N 1.717 122.213 120.570 -0.123 0.000 2.556 269 I HA -0.093 4.078 4.170 0.002 0.000 0.284 269 I C 0.402 176.354 176.117 -0.276 0.000 1.114 269 I CA 0.003 61.098 61.300 -0.341 0.000 1.418 269 I CB 0.435 37.983 38.000 -0.754 0.000 1.394 269 I HN 0.493 nan 8.210 nan 0.000 0.552 270 D N 6.371 126.634 120.400 -0.227 0.000 2.383 270 D HA -0.012 4.629 4.640 0.002 0.000 0.245 270 D C 0.508 176.729 176.300 -0.133 0.000 1.263 270 D CA 0.030 53.967 54.000 -0.105 0.000 0.936 270 D CB 0.310 41.065 40.800 -0.075 0.000 1.053 270 D HN 0.355 nan 8.370 nan 0.000 0.507 271 W N 2.641 123.939 121.300 -0.003 0.000 2.467 271 W HA -0.055 4.605 4.660 0.001 0.000 0.275 271 W C 1.845 178.363 176.519 -0.002 0.000 1.239 271 W CA -0.134 57.210 57.345 -0.002 0.000 1.266 271 W CB 0.001 29.460 29.460 -0.002 0.000 1.112 271 W HN 0.370 nan 8.180 nan 0.000 0.576 272 N N 0.628 119.439 118.700 0.184 0.000 2.244 272 N HA -0.149 4.592 4.740 0.002 0.000 0.183 272 N C 1.525 177.072 175.510 0.061 0.000 1.016 272 N CA 1.325 54.440 53.050 0.108 0.000 0.866 272 N CB -0.537 37.997 38.487 0.078 0.000 0.980 272 N HN 0.112 nan 8.380 nan 0.000 0.430 273 K N 1.423 121.837 120.400 0.024 0.000 2.025 273 K HA 0.106 4.427 4.320 0.002 0.000 0.207 273 K C 1.930 178.520 176.600 -0.016 0.000 1.049 273 K CA 0.698 56.979 56.287 -0.009 0.000 0.933 273 K CB -0.305 32.171 32.500 -0.041 0.000 0.714 273 K HN 0.051 nan 8.250 nan 0.000 0.438 274 I N 0.650 121.196 120.570 -0.039 0.000 2.163 274 I HA -0.291 3.880 4.170 0.002 0.000 0.243 274 I C 1.864 178.008 176.117 0.046 0.000 1.085 274 I CA 1.402 62.680 61.300 -0.036 0.000 1.347 274 I CB -0.223 37.712 38.000 -0.109 0.000 1.044 274 I HN 0.193 nan 8.210 nan 0.000 0.408 275 L N 0.242 121.524 121.223 0.099 0.000 2.552 275 L HA -0.030 4.311 4.340 0.002 0.000 0.227 275 L C 1.466 178.369 176.870 0.055 0.000 1.146 275 L CA -0.072 54.826 54.840 0.096 0.000 0.858 275 L CB -0.414 41.718 42.059 0.122 0.000 0.969 275 L HN 0.306 nan 8.230 nan 0.000 0.451 276 S N 0.000 115.723 115.700 0.039 0.000 2.498 276 S HA 0.000 4.471 4.470 0.002 0.000 0.327 276 S CA 0.000 58.215 58.200 0.025 0.000 1.107 276 S CB 0.000 63.212 63.200 0.020 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517