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 3anq_1_D DATA FIRST_RESID 136 DATA SEQUENCE YNDGYDDDNY DYIVKNGEKW MDRYEIDSLI GKGSFGQVVK AYDRVEQEWV DATA SEQUENCE AIKIIKNKKA FLNQAQIEVR LLELMNKHXX XMKYYIVHLK RHFMFRNHLC DATA SEQUENCE LVFEMLSYNL YDLLRNTNFR GVSLNLTRKF AQQMCTALLF LATPELSIIH DATA SEQUENCE CDLKPENILL CNPKRSAIKI VDFGSSCQLG QRIYQXIQSR FYRSPEVLLG DATA SEQUENCE MPYDLAIDMW SLGCILVEMH TGEPLFSGAN EVDQMNKIVE VLGIPPAHIL DATA SEQUENCE DQAPKARKFF EKLPDGTWNL KKXXXXXXEY KPPGTRKLHN ILGVETGGPG DATA SEQUENCE GRRAGESGHT VADYLKFKDL ILRMLDYDPK TRIQPYYALQ HSFF 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 136 Y HA 0.000 nan 4.550 nan 0.000 0.201 136 Y C 0.000 175.923 175.900 0.039 0.000 1.272 136 Y CA 0.000 58.110 58.100 0.017 0.000 1.940 136 Y CB 0.000 38.470 38.460 0.016 0.000 1.050 137 N N 2.631 121.423 118.700 0.153 0.000 2.671 137 N HA -0.205 4.534 4.740 -0.003 0.000 0.261 137 N C -0.512 175.068 175.510 0.116 0.000 1.053 137 N CA 1.652 54.795 53.050 0.155 0.000 0.732 137 N CB -0.763 37.860 38.487 0.228 0.000 0.887 137 N HN 0.807 nan 8.380 nan 0.000 0.546 138 D N -0.659 119.746 120.400 0.008 0.000 2.860 138 D HA -0.169 4.470 4.640 -0.003 0.000 0.229 138 D C 1.279 177.412 176.300 -0.277 0.000 1.169 138 D CA 2.678 56.617 54.000 -0.102 0.000 0.737 138 D CB -1.333 39.438 40.800 -0.049 0.000 1.080 138 D HN 1.156 nan 8.370 nan 0.000 0.424 139 G N -2.244 106.448 108.800 -0.181 0.000 2.176 139 G HA2 -0.444 3.514 3.960 -0.003 0.000 0.253 139 G HA3 -0.444 3.514 3.960 -0.003 0.000 0.253 139 G C 0.789 175.558 174.900 -0.217 0.000 0.979 139 G CA 0.308 45.280 45.100 -0.213 0.000 0.641 139 G HN 0.422 nan 8.290 nan 0.000 0.530 140 Y N 1.298 121.588 120.300 -0.016 0.000 2.475 140 Y HA 0.262 4.810 4.550 -0.003 0.000 0.289 140 Y C 1.313 177.129 175.900 -0.140 0.000 1.121 140 Y CA 0.700 58.733 58.100 -0.111 0.000 1.257 140 Y CB 0.244 38.711 38.460 0.011 0.000 1.026 140 Y HN 0.227 nan 8.280 nan 0.000 0.555 141 D N -0.304 120.211 120.400 0.192 0.000 2.272 141 D HA 0.188 4.826 4.640 -0.003 0.000 0.247 141 D C -0.394 175.982 176.300 0.126 0.000 0.990 141 D CA -0.557 53.557 54.000 0.190 0.000 0.931 141 D CB 1.153 42.134 40.800 0.301 0.000 1.195 141 D HN 0.063 nan 8.370 nan 0.000 0.477 142 D N -1.571 118.844 120.400 0.025 0.000 2.511 142 D HA 0.101 4.739 4.640 -0.003 0.000 0.276 142 D C 0.522 176.621 176.300 -0.335 0.000 1.220 142 D CA -0.471 53.494 54.000 -0.059 0.000 1.077 142 D CB 0.193 40.947 40.800 -0.078 0.000 1.126 142 D HN 0.283 nan 8.370 nan 0.000 0.583 143 D N -2.216 117.876 120.400 -0.512 0.000 2.363 143 D HA -0.119 4.519 4.640 -0.003 0.000 0.226 143 D C 0.472 176.289 176.300 -0.804 0.000 1.020 143 D CA 0.243 53.657 54.000 -0.976 0.000 0.892 143 D CB -0.561 39.861 40.800 -0.630 0.000 0.900 143 D HN 0.294 nan 8.370 nan 0.000 0.531 144 N N -0.746 117.610 118.700 -0.573 0.000 2.328 144 N HA -0.001 4.737 4.740 -0.003 0.000 0.247 144 N C -0.595 174.659 175.510 -0.427 0.000 1.165 144 N CA -0.607 52.100 53.050 -0.572 0.000 0.873 144 N CB -0.394 37.935 38.487 -0.263 0.000 1.125 144 N HN 0.076 nan 8.380 nan 0.000 0.513 145 Y N -2.806 117.458 120.300 -0.060 0.000 4.916 145 Y HA -0.296 4.252 4.550 -0.003 0.000 0.247 145 Y C -0.131 175.864 175.900 0.158 0.000 0.962 145 Y CA 0.370 58.501 58.100 0.052 0.000 1.933 145 Y CB -2.343 36.162 38.460 0.075 0.000 1.451 145 Y HN 0.241 nan 8.280 nan 0.000 0.539 146 D N -0.076 120.424 120.400 0.166 0.000 2.304 146 D HA 0.195 4.833 4.640 -0.003 0.000 0.247 146 D C -0.074 176.327 176.300 0.168 0.000 1.089 146 D CA -0.420 53.669 54.000 0.149 0.000 0.910 146 D CB 0.446 41.259 40.800 0.021 0.000 1.199 146 D HN 0.195 nan 8.370 nan 0.000 0.426 147 Y N 1.818 122.052 120.300 -0.109 0.000 2.377 147 Y HA 0.242 4.790 4.550 -0.003 0.000 0.330 147 Y C 0.189 176.106 175.900 0.028 0.000 1.108 147 Y CA -0.290 57.723 58.100 -0.144 0.000 1.308 147 Y CB 0.302 38.476 38.460 -0.477 0.000 1.216 147 Y HN 0.254 nan 8.280 nan 0.000 0.518 148 I N 7.501 127.807 120.570 -0.439 0.000 2.406 148 I HA 0.045 4.214 4.170 -0.003 0.000 0.293 148 I C -0.473 175.549 176.117 -0.158 0.000 1.101 148 I CA -0.161 61.007 61.300 -0.220 0.000 1.334 148 I CB 0.110 38.008 38.000 -0.170 0.000 1.421 148 I HN 0.337 nan 8.210 nan 0.000 0.513 149 V N 7.880 127.875 119.914 0.135 0.000 2.508 149 V HA 0.123 4.241 4.120 -0.003 0.000 0.281 149 V C 0.301 176.522 176.094 0.212 0.000 1.041 149 V CA -0.207 62.278 62.300 0.308 0.000 1.016 149 V CB 0.581 32.565 31.823 0.269 0.000 0.984 149 V HN 0.629 nan 8.190 nan 0.000 0.478 150 K N 4.144 124.710 120.400 0.278 0.000 2.502 150 K HA 0.413 4.731 4.320 -0.003 0.000 0.254 150 K C -0.682 176.031 176.600 0.190 0.000 0.947 150 K CA -0.798 55.609 56.287 0.201 0.000 0.834 150 K CB 1.184 33.808 32.500 0.207 0.000 1.112 150 K HN 0.535 nan 8.250 nan 0.000 0.427 151 N N 1.149 119.929 118.700 0.133 0.000 2.412 151 N HA 0.035 4.773 4.740 -0.003 0.000 0.254 151 N C 1.250 176.823 175.510 0.106 0.000 1.232 151 N CA 1.527 54.641 53.050 0.107 0.000 0.880 151 N CB 0.752 39.288 38.487 0.082 0.000 1.076 151 N HN 0.903 nan 8.380 nan 0.000 0.458 152 G N 0.414 109.269 108.800 0.092 0.000 2.225 152 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.254 152 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.254 152 G C 0.180 175.139 174.900 0.099 0.000 0.988 152 G CA 0.391 45.541 45.100 0.084 0.000 0.625 152 G HN 0.708 nan 8.290 nan 0.000 0.527 153 E N 1.356 121.642 120.200 0.144 0.000 2.398 153 E HA 0.419 4.767 4.350 -0.003 0.000 0.263 153 E C 0.485 177.165 176.600 0.134 0.000 1.046 153 E CA 0.061 56.592 56.400 0.219 0.000 0.908 153 E CB 0.203 30.140 29.700 0.396 0.000 0.963 153 E HN 0.550 nan 8.360 nan 0.000 0.431 154 K N 3.579 124.098 120.400 0.199 0.000 2.376 154 K HA 0.345 4.663 4.320 -0.003 0.000 0.257 154 K C -1.330 175.455 176.600 0.308 0.000 0.939 154 K CA -0.905 55.450 56.287 0.115 0.000 0.809 154 K CB 1.047 33.586 32.500 0.065 0.000 1.121 154 K HN 0.274 nan 8.250 nan 0.000 0.425 155 W N 3.989 125.265 121.300 -0.039 0.000 2.438 155 W HA 0.334 4.992 4.660 -0.004 0.000 0.324 155 W C 0.458 176.866 176.519 -0.185 0.000 1.119 155 W CA -1.796 55.416 57.345 -0.221 0.000 1.221 155 W CB 0.233 29.210 29.460 -0.806 0.000 1.253 155 W HN 0.732 nan 8.180 nan 0.000 0.555 156 M N 1.782 121.444 119.600 0.105 0.000 2.282 156 M HA -0.339 4.139 4.480 -0.003 0.000 0.199 156 M C 0.369 176.651 176.300 -0.030 0.000 0.349 156 M CA 1.579 56.893 55.300 0.022 0.000 0.416 156 M CB -1.625 30.915 32.600 -0.100 0.000 1.366 156 M HN 0.550 nan 8.290 nan 0.000 0.907 157 D N -0.224 120.182 120.400 0.011 0.000 2.792 157 D HA -0.224 4.414 4.640 -0.003 0.000 0.231 157 D C 0.777 177.005 176.300 -0.121 0.000 1.160 157 D CA 1.970 55.951 54.000 -0.030 0.000 0.697 157 D CB -0.116 40.668 40.800 -0.027 0.000 1.070 157 D HN 0.841 nan 8.370 nan 0.000 0.426 158 R N -1.593 118.794 120.500 -0.188 0.000 2.840 158 R HA 0.103 4.441 4.340 -0.003 0.000 0.173 158 R C -0.166 175.816 176.300 -0.530 0.000 0.791 158 R CA -0.163 55.685 56.100 -0.419 0.000 1.069 158 R CB 0.436 30.349 30.300 -0.646 0.000 1.537 158 R HN 0.084 nan 8.270 nan 0.000 0.609 159 Y N 2.145 122.334 120.300 -0.185 0.000 2.323 159 Y HA 0.369 4.917 4.550 -0.003 0.000 0.331 159 Y C -0.682 175.049 175.900 -0.282 0.000 1.092 159 Y CA -0.640 57.306 58.100 -0.257 0.000 1.150 159 Y CB 1.652 39.913 38.460 -0.332 0.000 1.200 159 Y HN 0.015 nan 8.280 nan 0.000 0.472 160 E N 4.039 124.196 120.200 -0.071 0.000 2.102 160 E HA 0.315 4.663 4.350 -0.003 0.000 0.263 160 E C -0.909 175.653 176.600 -0.063 0.000 0.894 160 E CA -0.714 55.647 56.400 -0.065 0.000 0.746 160 E CB 1.216 30.917 29.700 0.002 0.000 1.129 160 E HN 0.391 nan 8.360 nan 0.000 0.416 161 I N 2.910 123.375 120.570 -0.174 0.000 2.598 161 I HA -0.052 4.116 4.170 -0.003 0.000 0.284 161 I C 1.006 177.151 176.117 0.046 0.000 1.140 161 I CA 0.487 61.709 61.300 -0.129 0.000 1.420 161 I CB 0.312 38.203 38.000 -0.182 0.000 1.387 161 I HN 0.674 nan 8.210 nan 0.000 0.553 162 D N 4.552 125.028 120.400 0.126 0.000 2.355 162 D HA 0.020 4.658 4.640 -0.003 0.000 0.233 162 D C 0.386 176.735 176.300 0.082 0.000 0.997 162 D CA 0.897 54.989 54.000 0.154 0.000 0.920 162 D CB 0.648 41.585 40.800 0.230 0.000 1.063 162 D HN 0.680 nan 8.370 nan 0.000 0.465 163 S N -1.235 114.502 115.700 0.060 0.000 2.636 163 S HA 0.385 4.853 4.470 -0.003 0.000 0.268 163 S C -1.401 173.228 174.600 0.048 0.000 1.159 163 S CA -1.037 57.191 58.200 0.047 0.000 0.815 163 S CB 0.827 64.039 63.200 0.019 0.000 1.130 163 S HN 0.161 nan 8.310 nan 0.000 0.471 164 L N 1.675 122.931 121.223 0.054 0.000 2.331 164 L HA 0.589 4.927 4.340 -0.003 0.000 0.278 164 L C 0.546 177.442 176.870 0.043 0.000 1.106 164 L CA -0.070 54.806 54.840 0.061 0.000 0.824 164 L CB 0.587 42.684 42.059 0.062 0.000 1.142 164 L HN 0.813 nan 8.230 nan 0.000 0.443 165 I N 0.612 121.213 120.570 0.051 0.000 4.442 165 I HA 0.615 4.783 4.170 -0.003 0.000 0.331 165 I C 0.417 176.570 176.117 0.060 0.000 1.364 165 I CA -0.128 61.195 61.300 0.038 0.000 1.207 165 I CB 0.532 38.539 38.000 0.012 0.000 1.298 165 I HN 0.570 nan 8.210 nan 0.000 0.463 166 G N 1.334 110.185 108.800 0.085 0.000 2.755 166 G HA2 0.474 4.432 3.960 -0.003 0.000 0.297 166 G HA3 0.474 4.432 3.960 -0.003 0.000 0.297 166 G C -1.981 172.982 174.900 0.105 0.000 1.441 166 G CA -0.480 44.690 45.100 0.117 0.000 0.964 166 G HN -0.063 nan 8.290 nan 0.000 0.540 167 K N -0.210 120.219 120.400 0.048 0.000 2.385 167 K HA 0.895 5.213 4.320 -0.003 0.000 0.248 167 K C -0.178 176.289 176.600 -0.220 0.000 0.955 167 K CA -0.350 55.877 56.287 -0.100 0.000 0.816 167 K CB 2.426 34.881 32.500 -0.075 0.000 1.250 167 K HN 1.183 nan 8.250 nan 0.000 0.434 168 G N -0.633 107.806 108.800 -0.602 0.000 2.506 168 G HA2 0.134 4.092 3.960 -0.003 0.000 0.292 168 G HA3 0.134 4.092 3.960 -0.003 0.000 0.292 168 G C 0.307 174.749 174.900 -0.764 0.000 1.425 168 G CA -0.097 44.580 45.100 -0.705 0.000 0.788 168 G HN 0.413 nan 8.290 nan 0.000 0.490 169 S N -0.650 114.799 115.700 -0.419 0.000 2.423 169 S HA -0.059 4.409 4.470 -0.003 0.000 0.231 169 S C 2.121 176.292 174.600 -0.714 0.000 1.014 169 S CA 1.978 59.983 58.200 -0.325 0.000 0.965 169 S CB -0.590 62.632 63.200 0.036 0.000 0.785 169 S HN 1.108 nan 8.310 nan 0.000 0.495 170 F N 1.897 121.659 119.950 -0.313 0.000 2.234 170 F HA 0.483 5.008 4.527 -0.003 0.000 0.299 170 F C 1.339 176.926 175.800 -0.354 0.000 1.087 170 F CA 0.002 57.788 58.000 -0.357 0.000 1.340 170 F CB -0.986 37.989 39.000 -0.040 0.000 1.031 170 F HN 0.505 nan 8.300 nan 0.000 0.500 171 G N -0.156 108.065 108.800 -0.965 0.000 2.384 171 G HA2 0.226 4.184 3.960 -0.003 0.000 0.113 171 G HA3 0.226 4.184 3.960 -0.003 0.000 0.113 171 G C -1.491 173.127 174.900 -0.471 0.000 1.224 171 G CA -0.375 44.469 45.100 -0.427 0.000 1.126 171 G HN 0.425 nan 8.290 nan 0.000 0.461 172 Q N -1.190 118.632 119.800 0.035 0.000 2.528 172 Q HA 0.724 5.062 4.340 -0.003 0.000 0.289 172 Q C -1.426 174.767 176.000 0.321 0.000 1.091 172 Q CA -1.035 54.852 55.803 0.139 0.000 0.797 172 Q CB 3.315 32.104 28.738 0.085 0.000 1.466 172 Q HN 0.513 nan 8.270 nan 0.000 0.436 173 V N 1.422 121.486 119.914 0.250 0.000 2.443 173 V HA 0.484 4.602 4.120 -0.003 0.000 0.293 173 V C -0.458 175.715 176.094 0.131 0.000 1.021 173 V CA -0.734 61.687 62.300 0.202 0.000 0.848 173 V CB 1.516 33.449 31.823 0.183 0.000 0.998 173 V HN 0.625 nan 8.190 nan 0.000 0.424 174 V N 1.865 121.842 119.914 0.105 0.000 2.881 174 V HA 0.692 4.810 4.120 -0.003 0.000 0.316 174 V C -0.291 175.835 176.094 0.053 0.000 1.070 174 V CA -1.075 61.266 62.300 0.068 0.000 0.976 174 V CB 1.845 33.696 31.823 0.047 0.000 1.038 174 V HN 0.814 nan 8.190 nan 0.000 0.446 175 K N 1.772 122.205 120.400 0.055 0.000 2.172 175 K HA 0.807 5.125 4.320 -0.003 0.000 0.276 175 K C -0.487 176.222 176.600 0.182 0.000 1.013 175 K CA 0.009 56.354 56.287 0.098 0.000 0.913 175 K CB 1.392 33.897 32.500 0.008 0.000 1.055 175 K HN 1.302 nan 8.250 nan 0.000 0.461 176 A N 3.344 126.349 122.820 0.308 0.000 2.594 176 A HA 0.336 4.654 4.320 -0.003 0.000 0.295 176 A C -2.212 175.557 177.584 0.308 0.000 1.071 176 A CA -0.707 51.491 52.037 0.268 0.000 0.685 176 A CB 0.843 19.832 19.000 -0.019 0.000 1.285 176 A HN 0.719 nan 8.150 nan 0.000 0.405 177 Y N 1.413 121.626 120.300 -0.145 0.000 2.326 177 Y HA 0.465 5.013 4.550 -0.003 0.000 0.337 177 Y C -0.204 175.520 175.900 -0.294 0.000 1.023 177 Y CA -0.424 57.326 58.100 -0.584 0.000 1.143 177 Y CB 1.187 39.043 38.460 -1.007 0.000 1.183 177 Y HN 0.665 nan 8.280 nan 0.000 0.485 178 D N 5.960 125.872 120.400 -0.814 0.000 2.411 178 D HA 0.160 4.798 4.640 -0.003 0.000 0.225 178 D C 0.954 176.766 176.300 -0.813 0.000 1.156 178 D CA 0.106 53.721 54.000 -0.642 0.000 0.874 178 D CB 0.623 41.183 40.800 -0.400 0.000 1.034 178 D HN 0.774 nan 8.370 nan 0.000 0.502 179 R N 2.295 122.488 120.500 -0.512 0.000 2.105 179 R HA -0.096 4.242 4.340 -0.003 0.000 0.239 179 R C 1.851 177.985 176.300 -0.276 0.000 1.135 179 R CA 0.970 56.903 56.100 -0.278 0.000 0.967 179 R CB 0.165 30.365 30.300 -0.166 0.000 0.861 179 R HN 0.352 nan 8.270 nan 0.000 0.442 180 V N 0.952 120.668 119.914 -0.331 0.000 2.307 180 V HA -0.181 3.937 4.120 -0.003 0.000 0.245 180 V C 1.798 177.761 176.094 -0.217 0.000 1.045 180 V CA 1.698 63.849 62.300 -0.249 0.000 1.024 180 V CB -0.226 31.441 31.823 -0.261 0.000 0.651 180 V HN 0.295 nan 8.190 nan 0.000 0.449 181 E N -0.525 119.518 120.200 -0.262 0.000 2.479 181 E HA 0.039 4.387 4.350 -0.003 0.000 0.193 181 E C 0.177 176.635 176.600 -0.236 0.000 1.049 181 E CA -0.056 56.223 56.400 -0.202 0.000 0.870 181 E CB 0.124 29.727 29.700 -0.163 0.000 0.944 181 E HN 0.622 nan 8.360 nan 0.000 0.492 182 Q N 0.478 120.063 119.800 -0.357 0.000 2.452 182 Q HA -0.210 4.128 4.340 -0.003 0.000 0.318 182 Q C -0.338 175.443 176.000 -0.365 0.000 1.386 182 Q CA 1.155 56.760 55.803 -0.330 0.000 0.872 182 Q CB -2.247 26.447 28.738 -0.073 0.000 1.151 182 Q HN 0.619 nan 8.270 nan 0.000 0.417 183 E N -1.784 117.988 120.200 -0.713 0.000 2.390 183 E HA 0.542 4.890 4.350 -0.003 0.000 0.280 183 E C -1.173 175.146 176.600 -0.468 0.000 0.992 183 E CA -1.067 55.107 56.400 -0.375 0.000 0.790 183 E CB 0.745 30.366 29.700 -0.132 0.000 1.248 183 E HN 0.123 nan 8.360 nan 0.000 0.447 184 W N 1.741 123.047 121.300 0.010 0.000 2.218 184 W HA 0.433 5.091 4.660 -0.004 0.000 0.326 184 W C 0.072 176.605 176.519 0.023 0.000 1.276 184 W CA -0.117 57.267 57.345 0.066 0.000 1.210 184 W CB 1.465 30.992 29.460 0.113 0.000 1.143 184 W HN 0.479 nan 8.180 nan 0.000 0.563 185 V N 0.019 120.112 119.914 0.298 0.000 3.130 185 V HA 0.933 5.051 4.120 -0.003 0.000 0.310 185 V C -0.700 175.505 176.094 0.185 0.000 1.158 185 V CA -1.792 60.625 62.300 0.195 0.000 1.029 185 V CB 1.312 33.212 31.823 0.128 0.000 1.057 185 V HN 0.664 nan 8.190 nan 0.000 0.436 186 A N 2.969 125.889 122.820 0.166 0.000 2.288 186 A HA 0.885 5.203 4.320 -0.003 0.000 0.320 186 A C -0.536 177.136 177.584 0.147 0.000 1.217 186 A CA -0.635 51.495 52.037 0.154 0.000 0.840 186 A CB 0.397 19.494 19.000 0.161 0.000 1.179 186 A HN 0.869 nan 8.150 nan 0.000 0.504 187 I N 2.050 122.660 120.570 0.067 0.000 2.378 187 I HA 0.326 4.494 4.170 -0.003 0.000 0.291 187 I C 0.224 176.401 176.117 0.100 0.000 0.992 187 I CA -0.511 60.794 61.300 0.008 0.000 1.154 187 I CB 1.904 39.828 38.000 -0.126 0.000 1.315 187 I HN 0.642 nan 8.210 nan 0.000 0.448 188 K N 7.622 128.095 120.400 0.122 0.000 2.268 188 K HA 0.507 4.825 4.320 -0.003 0.000 0.276 188 K C -0.849 175.827 176.600 0.126 0.000 1.080 188 K CA -0.474 55.919 56.287 0.177 0.000 0.910 188 K CB 0.631 33.265 32.500 0.224 0.000 1.163 188 K HN 0.556 nan 8.250 nan 0.000 0.465 189 I N 6.288 126.965 120.570 0.178 0.000 2.297 189 I HA 0.167 4.335 4.170 -0.003 0.000 0.291 189 I C 0.194 176.430 176.117 0.199 0.000 1.033 189 I CA -0.789 60.591 61.300 0.132 0.000 1.253 189 I CB 0.659 38.710 38.000 0.085 0.000 1.396 189 I HN 0.371 nan 8.210 nan 0.000 0.476 190 I N 6.079 126.777 120.570 0.214 0.000 2.575 190 I HA 0.133 4.301 4.170 -0.003 0.000 0.285 190 I C 0.852 177.161 176.117 0.320 0.000 1.085 190 I CA -0.422 61.032 61.300 0.256 0.000 1.403 190 I CB 0.272 38.395 38.000 0.206 0.000 1.409 190 I HN 0.538 nan 8.210 nan 0.000 0.557 191 K N 3.556 124.068 120.400 0.186 0.000 2.485 191 K HA -0.092 4.226 4.320 -0.003 0.000 0.277 191 K C 0.523 177.258 176.600 0.225 0.000 0.990 191 K CA -0.005 56.417 56.287 0.224 0.000 0.994 191 K CB 0.218 32.703 32.500 -0.027 0.000 0.906 191 K HN 0.360 nan 8.250 nan 0.000 0.488 192 N N 3.355 122.140 118.700 0.143 0.000 2.671 192 N HA 0.015 4.753 4.740 -0.003 0.000 0.274 192 N C -1.432 174.055 175.510 -0.037 0.000 1.188 192 N CA 0.230 53.197 53.050 -0.138 0.000 1.065 192 N CB -0.085 38.162 38.487 -0.401 0.000 1.415 192 N HN 0.327 nan 8.380 nan 0.000 0.511 193 K N 1.433 121.815 120.400 -0.031 0.000 2.575 193 K HA 0.214 4.532 4.320 -0.003 0.000 0.255 193 K C 0.531 177.101 176.600 -0.049 0.000 0.953 193 K CA -0.570 55.633 56.287 -0.140 0.000 0.840 193 K CB 0.836 33.171 32.500 -0.275 0.000 1.303 193 K HN 0.082 nan 8.250 nan 0.000 0.438 194 K N 1.250 121.598 120.400 -0.087 0.000 2.059 194 K HA -0.261 4.058 4.320 -0.003 0.000 0.212 194 K C 1.603 178.155 176.600 -0.081 0.000 1.050 194 K CA 1.972 58.222 56.287 -0.062 0.000 0.927 194 K CB -0.223 32.237 32.500 -0.065 0.000 0.714 194 K HN 0.646 nan 8.250 nan 0.000 0.447 195 A N 1.197 123.912 122.820 -0.175 0.000 1.892 195 A HA -0.197 4.121 4.320 -0.003 0.000 0.218 195 A C 2.012 179.434 177.584 -0.269 0.000 1.188 195 A CA 1.742 53.608 52.037 -0.285 0.000 0.631 195 A CB -0.791 17.915 19.000 -0.490 0.000 0.822 195 A HN 0.231 nan 8.150 nan 0.000 0.447 196 F N -1.009 118.924 119.950 -0.029 0.000 2.234 196 F HA -0.001 4.524 4.527 -0.003 0.000 0.296 196 F C 2.009 177.826 175.800 0.028 0.000 1.089 196 F CA 0.988 59.000 58.000 0.021 0.000 1.343 196 F CB -0.626 38.400 39.000 0.044 0.000 1.040 196 F HN 0.264 nan 8.300 nan 0.000 0.498 197 L N 0.568 121.894 121.223 0.170 0.000 2.046 197 L HA -0.204 4.134 4.340 -0.003 0.000 0.208 197 L C 1.764 178.669 176.870 0.058 0.000 1.077 197 L CA 2.012 56.911 54.840 0.098 0.000 0.747 197 L CB -1.133 40.956 42.059 0.049 0.000 0.896 197 L HN 0.105 nan 8.230 nan 0.000 0.432 198 N N -1.269 117.448 118.700 0.029 0.000 2.120 198 N HA -0.240 4.498 4.740 -0.003 0.000 0.188 198 N C 1.816 177.340 175.510 0.025 0.000 1.024 198 N CA 0.985 54.043 53.050 0.013 0.000 0.852 198 N CB -0.107 38.374 38.487 -0.010 0.000 1.003 198 N HN 0.381 nan 8.380 nan 0.000 0.424 199 Q N 1.155 120.979 119.800 0.041 0.000 2.084 199 Q HA -0.007 4.331 4.340 -0.003 0.000 0.202 199 Q C 1.853 177.891 176.000 0.064 0.000 0.978 199 Q CA 1.673 57.510 55.803 0.057 0.000 0.844 199 Q CB -0.315 28.477 28.738 0.090 0.000 0.898 199 Q HN 0.375 nan 8.270 nan 0.000 0.426 200 A N -0.086 122.783 122.820 0.081 0.000 1.969 200 A HA -0.195 4.123 4.320 -0.003 0.000 0.218 200 A C 1.945 179.522 177.584 -0.011 0.000 1.169 200 A CA 1.385 53.450 52.037 0.046 0.000 0.635 200 A CB -0.463 18.576 19.000 0.064 0.000 0.810 200 A HN 0.529 nan 8.150 nan 0.000 0.445 201 Q N -0.477 119.315 119.800 -0.014 0.000 2.170 201 Q HA -0.112 4.226 4.340 -0.003 0.000 0.203 201 Q C 1.897 177.871 176.000 -0.044 0.000 0.976 201 Q CA 1.381 57.153 55.803 -0.052 0.000 0.858 201 Q CB -0.340 28.382 28.738 -0.027 0.000 0.907 201 Q HN 0.749 nan 8.270 nan 0.000 0.433 202 I N 0.637 121.203 120.570 -0.007 0.000 2.252 202 I HA -0.262 3.906 4.170 -0.003 0.000 0.245 202 I C 2.518 178.639 176.117 0.006 0.000 1.102 202 I CA 1.179 62.484 61.300 0.007 0.000 1.385 202 I CB -0.239 37.781 38.000 0.033 0.000 1.064 202 I HN 0.283 nan 8.210 nan 0.000 0.414 203 E N 1.043 121.251 120.200 0.012 0.000 2.077 203 E HA -0.191 4.157 4.350 -0.003 0.000 0.193 203 E C 2.289 178.880 176.600 -0.014 0.000 0.989 203 E CA 1.435 57.855 56.400 0.033 0.000 0.800 203 E CB 0.130 29.864 29.700 0.058 0.000 0.746 203 E HN 0.247 nan 8.360 nan 0.000 0.452 204 V N 1.323 121.187 119.914 -0.083 0.000 2.343 204 V HA -0.256 3.862 4.120 -0.003 0.000 0.247 204 V C 2.473 178.495 176.094 -0.120 0.000 1.051 204 V CA 2.147 64.341 62.300 -0.177 0.000 1.036 204 V CB -0.548 31.040 31.823 -0.392 0.000 0.654 204 V HN 0.282 nan 8.190 nan 0.000 0.451 205 R N -0.519 119.933 120.500 -0.079 0.000 2.092 205 R HA -0.036 4.302 4.340 -0.003 0.000 0.231 205 R C 2.292 178.576 176.300 -0.026 0.000 1.119 205 R CA 1.189 57.265 56.100 -0.041 0.000 0.970 205 R CB -0.350 29.937 30.300 -0.022 0.000 0.864 205 R HN 0.419 nan 8.270 nan 0.000 0.440 206 L N 0.603 121.811 121.223 -0.025 0.000 2.027 206 L HA -0.169 4.169 4.340 -0.003 0.000 0.206 206 L C 2.414 179.237 176.870 -0.078 0.000 1.074 206 L CA 1.199 56.017 54.840 -0.037 0.000 0.745 206 L CB -0.438 41.616 42.059 -0.007 0.000 0.898 206 L HN 0.197 nan 8.230 nan 0.000 0.433 207 L N -0.439 120.735 121.223 -0.082 0.000 2.017 207 L HA -0.226 4.112 4.340 -0.003 0.000 0.208 207 L C 2.598 179.456 176.870 -0.020 0.000 1.073 207 L CA 1.406 56.195 54.840 -0.085 0.000 0.745 207 L CB -0.534 41.504 42.059 -0.036 0.000 0.894 207 L HN 0.298 nan 8.230 nan 0.000 0.432 208 E N -0.125 120.069 120.200 -0.010 0.000 2.110 208 E HA -0.260 4.089 4.350 -0.003 0.000 0.193 208 E C 2.113 178.748 176.600 0.057 0.000 0.988 208 E CA 1.100 57.520 56.400 0.033 0.000 0.804 208 E CB -0.186 29.533 29.700 0.031 0.000 0.745 208 E HN 0.263 nan 8.360 nan 0.000 0.458 209 L N 0.761 122.001 121.223 0.028 0.000 2.046 209 L HA -0.155 4.183 4.340 -0.003 0.000 0.208 209 L C 2.163 179.057 176.870 0.040 0.000 1.077 209 L CA 1.699 56.562 54.840 0.039 0.000 0.747 209 L CB -0.315 41.739 42.059 -0.007 0.000 0.896 209 L HN 0.117 nan 8.230 nan 0.000 0.432 210 M N -0.868 118.731 119.600 -0.001 0.000 2.159 210 M HA -0.221 4.257 4.480 -0.003 0.000 0.263 210 M C 2.004 178.427 176.300 0.204 0.000 1.063 210 M CA 1.842 57.177 55.300 0.059 0.000 1.110 210 M CB -0.654 31.992 32.600 0.077 0.000 1.374 210 M HN 0.421 nan 8.290 nan 0.000 0.411 211 N N 0.348 119.148 118.700 0.167 0.000 2.205 211 N HA -0.145 4.593 4.740 -0.003 0.000 0.186 211 N C 0.867 176.509 175.510 0.219 0.000 1.015 211 N CA 0.808 53.978 53.050 0.200 0.000 0.862 211 N CB 0.015 38.612 38.487 0.182 0.000 0.986 211 N HN 0.311 nan 8.380 nan 0.000 0.429 212 K N 0.475 121.028 120.400 0.256 0.000 2.591 212 K HA 0.047 4.365 4.320 -0.003 0.000 0.197 212 K C -0.125 176.619 176.600 0.240 0.000 1.026 212 K CA 0.438 56.863 56.287 0.231 0.000 1.127 212 K CB -0.007 32.607 32.500 0.191 0.000 0.871 212 K HN 0.387 nan 8.250 nan 0.000 0.507 218 K N 0.419 120.099 120.400 -1.200 0.000 2.611 218 K HA -0.003 4.315 4.320 -0.003 0.000 0.193 218 K C -0.638 175.447 176.600 -0.857 0.000 1.026 218 K CA 0.652 56.029 56.287 -1.516 0.000 1.063 218 K CB -0.424 31.356 32.500 -1.200 0.000 0.839 218 K HN 0.465 nan 8.250 nan 0.000 0.505 219 Y N -0.251 119.814 120.300 -0.391 0.000 2.811 219 Y HA 0.205 4.753 4.550 -0.002 0.000 0.330 219 Y C -0.047 175.587 175.900 -0.443 0.000 1.081 219 Y CA -1.033 56.857 58.100 -0.349 0.000 1.408 219 Y CB -0.324 37.926 38.460 -0.350 0.000 1.235 219 Y HN 0.090 nan 8.280 nan 0.000 0.529 220 Y N -0.615 119.649 120.300 -0.060 0.000 2.500 220 Y HA 0.314 4.862 4.550 -0.003 0.000 0.246 220 Y C 0.131 176.071 175.900 0.067 0.000 1.146 220 Y CA -0.669 57.436 58.100 0.009 0.000 1.230 220 Y CB 0.833 39.287 38.460 -0.011 0.000 1.214 220 Y HN -0.095 nan 8.280 nan 0.000 0.526 221 I N -0.003 120.666 120.570 0.165 0.000 2.404 221 I HA 0.195 4.363 4.170 -0.003 0.000 0.293 221 I C 0.269 176.480 176.117 0.155 0.000 0.992 221 I CA -1.565 59.851 61.300 0.193 0.000 1.149 221 I CB 1.150 39.213 38.000 0.104 0.000 1.315 221 I HN -0.342 nan 8.210 nan 0.000 0.446 222 V N 6.709 126.723 119.914 0.166 0.000 2.843 222 V HA -0.113 4.005 4.120 -0.003 0.000 0.305 222 V C 0.336 176.573 176.094 0.238 0.000 1.120 222 V CA 0.461 62.845 62.300 0.141 0.000 1.254 222 V CB 0.046 31.862 31.823 -0.011 0.000 0.901 222 V HN 0.798 nan 8.190 nan 0.000 0.503 223 H N 6.375 125.558 119.070 0.188 0.000 2.517 223 H HA 0.339 4.893 4.556 -0.004 0.000 0.317 223 H C -0.578 174.921 175.328 0.286 0.000 1.080 223 H CA -0.997 55.169 56.048 0.197 0.000 1.301 223 H CB 1.646 31.479 29.762 0.120 0.000 1.425 223 H HN 0.620 nan 8.280 nan 0.000 0.471 224 L N 6.223 127.203 121.223 -0.405 0.000 2.261 224 L HA 0.169 4.507 4.340 -0.003 0.000 0.289 224 L C 0.904 177.349 176.870 -0.707 0.000 1.059 224 L CA 0.044 54.595 54.840 -0.482 0.000 0.816 224 L CB 0.598 42.469 42.059 -0.315 0.000 1.191 224 L HN 0.668 nan 8.230 nan 0.000 0.431 225 K N 4.646 124.765 120.400 -0.468 0.000 2.062 225 K HA 0.065 4.383 4.320 -0.003 0.000 0.205 225 K C 0.123 176.657 176.600 -0.111 0.000 1.051 225 K CA 1.108 57.265 56.287 -0.216 0.000 0.941 225 K CB 0.158 32.634 32.500 -0.041 0.000 0.719 225 K HN 0.738 nan 8.250 nan 0.000 0.440 226 R N -0.371 120.052 120.500 -0.128 0.000 2.829 226 R HA 0.165 4.503 4.340 -0.003 0.000 0.284 226 R C -1.701 174.558 176.300 -0.069 0.000 1.006 226 R CA -0.982 55.089 56.100 -0.049 0.000 0.844 226 R CB 0.786 31.100 30.300 0.024 0.000 1.309 226 R HN 0.098 nan 8.270 nan 0.000 0.494 227 H N -0.367 118.649 119.070 -0.090 0.000 2.961 227 H HA 0.767 5.322 4.556 -0.003 0.000 0.371 227 H C -1.306 173.995 175.328 -0.044 0.000 1.190 227 H CA -0.734 55.174 56.048 -0.233 0.000 1.138 227 H CB 2.177 31.803 29.762 -0.227 0.000 1.816 227 H HN 0.636 nan 8.280 nan 0.000 0.551 228 F N -0.339 119.619 119.950 0.013 0.000 2.741 228 F HA 0.533 5.058 4.527 -0.003 0.000 0.311 228 F C -1.609 174.239 175.800 0.079 0.000 1.149 228 F CA -1.415 56.589 58.000 0.006 0.000 0.930 228 F CB 1.429 40.424 39.000 -0.008 0.000 1.312 228 F HN 0.304 nan 8.300 nan 0.000 0.450 229 M N 2.737 122.533 119.600 0.327 0.000 2.188 229 M HA 0.421 4.899 4.480 -0.003 0.000 0.357 229 M C -1.535 175.006 176.300 0.402 0.000 1.204 229 M CA -0.246 55.197 55.300 0.238 0.000 1.095 229 M CB 1.003 33.686 32.600 0.138 0.000 1.604 229 M HN 0.738 nan 8.290 nan 0.000 0.464 230 F N 3.185 123.192 119.950 0.095 0.000 2.585 230 F HA 0.417 4.942 4.527 -0.003 0.000 0.319 230 F C 0.215 175.917 175.800 -0.163 0.000 1.165 230 F CA -0.595 57.383 58.000 -0.036 0.000 0.949 230 F CB 0.952 39.916 39.000 -0.062 0.000 1.218 230 F HN 0.745 nan 8.300 nan 0.000 0.453 231 R N 4.630 124.669 120.500 -0.768 0.000 3.322 231 R HA -0.317 4.021 4.340 -0.003 0.000 0.253 231 R C 0.191 176.368 176.300 -0.205 0.000 0.987 231 R CA 1.137 56.879 56.100 -0.598 0.000 0.666 231 R CB -1.929 27.780 30.300 -0.985 0.000 1.072 231 R HN 0.972 nan 8.270 nan 0.000 0.447 232 N N -1.747 116.862 118.700 -0.151 0.000 2.800 232 N HA -0.213 4.525 4.740 -0.003 0.000 0.250 232 N C -0.768 174.604 175.510 -0.231 0.000 1.078 232 N CA 1.056 54.021 53.050 -0.141 0.000 0.804 232 N CB -0.536 37.868 38.487 -0.137 0.000 1.135 232 N HN 0.479 nan 8.380 nan 0.000 0.565 233 H N 0.256 119.305 119.070 -0.035 0.000 2.505 233 H HA 0.320 4.874 4.556 -0.003 0.000 0.338 233 H C -0.374 174.948 175.328 -0.010 0.000 1.057 233 H CA -0.824 55.222 56.048 -0.004 0.000 1.202 233 H CB 1.480 31.225 29.762 -0.028 0.000 1.466 233 H HN 0.045 nan 8.280 nan 0.000 0.499 234 L N 3.493 124.777 121.223 0.103 0.000 2.410 234 L HA 0.188 4.526 4.340 -0.003 0.000 0.273 234 L C -0.696 176.147 176.870 -0.045 0.000 1.152 234 L CA -0.149 54.707 54.840 0.027 0.000 0.855 234 L CB 0.056 42.133 42.059 0.030 0.000 1.129 234 L HN 0.572 nan 8.230 nan 0.000 0.463 235 C N 5.987 125.133 119.300 -0.256 0.000 2.408 235 C HA 0.541 4.999 4.460 -0.003 0.000 0.321 235 C C -0.251 174.438 174.990 -0.502 0.000 1.245 235 C CA -1.123 57.644 59.018 -0.418 0.000 1.523 235 C CB 0.943 28.241 27.740 -0.737 0.000 2.178 235 C HN 0.675 nan 8.230 nan 0.000 0.488 236 L N 3.625 124.635 121.223 -0.354 0.000 2.298 236 L HA 0.521 4.859 4.340 -0.003 0.000 0.284 236 L C -0.494 176.025 176.870 -0.584 0.000 1.013 236 L CA -0.412 54.139 54.840 -0.481 0.000 0.824 236 L CB 1.200 42.970 42.059 -0.480 0.000 1.221 236 L HN 0.409 nan 8.230 nan 0.000 0.418 237 V N 3.872 123.451 119.914 -0.558 0.000 2.364 237 V HA 0.372 4.490 4.120 -0.003 0.000 0.272 237 V C -0.121 175.703 176.094 -0.450 0.000 1.036 237 V CA -0.182 61.892 62.300 -0.377 0.000 0.880 237 V CB 0.804 32.516 31.823 -0.184 0.000 0.991 237 V HN 0.374 nan 8.190 nan 0.000 0.460 238 F N 2.225 122.144 119.950 -0.051 0.000 2.541 238 F HA 0.478 5.002 4.527 -0.004 0.000 0.331 238 F C 0.807 176.617 175.800 0.017 0.000 1.057 238 F CA -1.149 56.831 58.000 -0.034 0.000 0.975 238 F CB 1.145 40.133 39.000 -0.020 0.000 1.246 238 F HN 0.619 nan 8.300 nan 0.000 0.484 239 E N 1.036 121.401 120.200 0.274 0.000 2.398 239 E HA 0.211 4.559 4.350 -0.003 0.000 0.263 239 E C -0.553 176.154 176.600 0.179 0.000 1.046 239 E CA -0.692 55.830 56.400 0.203 0.000 0.908 239 E CB 0.836 30.659 29.700 0.205 0.000 0.963 239 E HN 0.516 nan 8.360 nan 0.000 0.431 240 M N 3.504 123.197 119.600 0.155 0.000 2.217 240 M HA 0.272 4.750 4.480 -0.003 0.000 0.354 240 M C -1.450 174.887 176.300 0.061 0.000 1.225 240 M CA 0.079 55.450 55.300 0.120 0.000 1.137 240 M CB 0.389 33.089 32.600 0.167 0.000 1.576 240 M HN 0.678 nan 8.290 nan 0.000 0.461 241 L N 1.664 122.895 121.223 0.012 0.000 2.216 241 L HA 0.677 5.015 4.340 -0.003 0.000 0.260 241 L C 0.222 177.043 176.870 -0.081 0.000 1.036 241 L CA -0.784 54.045 54.840 -0.017 0.000 0.914 241 L CB 1.611 43.662 42.059 -0.014 0.000 1.501 241 L HN 0.775 nan 8.230 nan 0.000 0.485 242 S N -1.999 113.645 115.700 -0.092 0.000 3.124 242 S HA 0.459 4.927 4.470 -0.003 0.000 0.234 242 S C -0.797 173.682 174.600 -0.202 0.000 1.045 242 S CA -0.406 57.666 58.200 -0.213 0.000 1.200 242 S CB 0.193 63.301 63.200 -0.152 0.000 1.186 242 S HN 0.214 nan 8.310 nan 0.000 0.617 243 Y N 2.677 122.971 120.300 -0.011 0.000 2.457 243 Y HA 0.234 4.782 4.550 -0.004 0.000 0.341 243 Y C 0.812 176.702 175.900 -0.016 0.000 1.240 243 Y CA -0.206 57.887 58.100 -0.011 0.000 1.437 243 Y CB 0.118 38.571 38.460 -0.012 0.000 1.328 243 Y HN 0.622 nan 8.280 nan 0.000 0.588 244 N N 0.770 119.569 118.700 0.165 0.000 2.492 244 N HA 0.196 4.934 4.740 -0.003 0.000 0.289 244 N C 0.143 175.692 175.510 0.064 0.000 1.133 244 N CA -0.637 52.458 53.050 0.076 0.000 0.961 244 N CB 0.677 39.208 38.487 0.073 0.000 1.186 244 N HN 0.658 nan 8.380 nan 0.000 0.493 245 L N -0.516 120.697 121.223 -0.018 0.000 2.349 245 L HA -0.169 4.169 4.340 -0.003 0.000 0.220 245 L C 1.436 178.345 176.870 0.065 0.000 1.130 245 L CA 1.223 56.037 54.840 -0.044 0.000 0.791 245 L CB -0.628 41.328 42.059 -0.172 0.000 0.918 245 L HN 0.615 nan 8.230 nan 0.000 0.444 246 Y N 1.157 121.467 120.300 0.017 0.000 2.286 246 Y HA -0.183 4.365 4.550 -0.003 0.000 0.293 246 Y C 2.315 178.255 175.900 0.067 0.000 1.124 246 Y CA 1.184 59.332 58.100 0.081 0.000 1.178 246 Y CB -0.101 38.422 38.460 0.105 0.000 1.010 246 Y HN 0.193 nan 8.280 nan 0.000 0.536 247 D N 0.049 120.447 120.400 -0.003 0.000 2.117 247 D HA -0.183 4.455 4.640 -0.003 0.000 0.197 247 D C 2.204 178.367 176.300 -0.227 0.000 0.987 247 D CA 1.198 55.136 54.000 -0.104 0.000 0.829 247 D CB -0.464 40.370 40.800 0.055 0.000 0.961 247 D HN 0.346 nan 8.370 nan 0.000 0.460 248 L N 1.008 122.141 121.223 -0.151 0.000 2.012 248 L HA -0.140 4.198 4.340 -0.003 0.000 0.210 248 L C 2.275 179.019 176.870 -0.210 0.000 1.073 248 L CA 1.409 56.155 54.840 -0.158 0.000 0.748 248 L CB -0.699 41.340 42.059 -0.032 0.000 0.891 248 L HN 0.022 nan 8.230 nan 0.000 0.431 249 L N -0.959 120.135 121.223 -0.214 0.000 2.131 249 L HA -0.219 4.119 4.340 -0.003 0.000 0.210 249 L C 2.734 179.199 176.870 -0.675 0.000 1.092 249 L CA 1.423 56.101 54.840 -0.269 0.000 0.759 249 L CB -0.459 41.559 42.059 -0.067 0.000 0.903 249 L HN 0.329 nan 8.230 nan 0.000 0.435 250 R N 0.464 120.474 120.500 -0.816 0.000 2.092 250 R HA -0.101 4.237 4.340 -0.003 0.000 0.231 250 R C 1.518 177.425 176.300 -0.655 0.000 1.119 250 R CA 1.157 56.621 56.100 -1.059 0.000 0.970 250 R CB 0.011 29.944 30.300 -0.612 0.000 0.864 250 R HN 0.321 nan 8.270 nan 0.000 0.440 251 N N -0.018 118.418 118.700 -0.440 0.000 2.567 251 N HA -0.066 4.672 4.740 -0.003 0.000 0.195 251 N C 0.340 175.686 175.510 -0.273 0.000 1.242 251 N CA 1.226 54.086 53.050 -0.318 0.000 0.884 251 N CB 0.725 39.035 38.487 -0.295 0.000 1.007 251 N HN 0.444 nan 8.380 nan 0.000 0.450 252 T N -4.062 110.294 114.554 -0.330 0.000 3.058 252 T HA 0.127 4.475 4.350 -0.003 0.000 0.278 252 T C 0.195 174.745 174.700 -0.249 0.000 0.974 252 T CA -0.419 61.543 62.100 -0.231 0.000 0.893 252 T CB 0.175 68.939 68.868 -0.173 0.000 1.138 252 T HN -0.008 nan 8.240 nan 0.000 0.529 253 N N 1.477 119.939 118.700 -0.397 0.000 2.754 253 N HA -0.183 4.555 4.740 -0.003 0.000 0.248 253 N C -0.635 174.766 175.510 -0.181 0.000 1.093 253 N CA 0.964 53.821 53.050 -0.322 0.000 0.699 253 N CB -2.184 36.233 38.487 -0.118 0.000 1.016 253 N HN 0.603 nan 8.380 nan 0.000 0.552 254 F N -1.662 118.247 119.950 -0.068 0.000 3.074 254 F HA -0.272 4.253 4.527 -0.004 0.000 0.287 254 F C 1.394 177.170 175.800 -0.040 0.000 0.932 254 F CA 0.867 58.839 58.000 -0.048 0.000 0.995 254 F CB -2.006 36.980 39.000 -0.024 0.000 0.966 254 F HN 0.296 nan 8.300 nan 0.000 0.721 255 R N 0.023 120.530 120.500 0.011 0.000 2.335 255 R HA 0.459 4.797 4.340 -0.003 0.000 0.210 255 R C 1.275 177.549 176.300 -0.043 0.000 0.892 255 R CA 0.372 56.465 56.100 -0.011 0.000 1.048 255 R CB 0.789 31.066 30.300 -0.039 0.000 1.067 255 R HN 0.564 nan 8.270 nan 0.000 0.524 256 G N 0.991 109.774 108.800 -0.028 0.000 2.699 256 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.686 256 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.686 256 G C -0.418 174.478 174.900 -0.006 0.000 1.301 256 G CA -0.448 44.642 45.100 -0.017 0.000 0.816 256 G HN 0.159 nan 8.290 nan 0.000 0.595 257 V N -1.245 118.712 119.914 0.071 0.000 2.966 257 V HA 0.936 5.054 4.120 -0.003 0.000 0.317 257 V C 1.203 177.403 176.094 0.178 0.000 1.070 257 V CA 0.278 62.632 62.300 0.089 0.000 1.008 257 V CB 1.314 33.204 31.823 0.111 0.000 1.070 257 V HN 2.571 nan 8.190 nan 0.000 0.457 258 S N 1.865 117.650 115.700 0.141 0.000 2.569 258 S HA 0.066 4.534 4.470 -0.003 0.000 0.274 258 S C 0.865 175.527 174.600 0.103 0.000 1.353 258 S CA 0.398 58.747 58.200 0.248 0.000 1.023 258 S CB 0.511 63.808 63.200 0.162 0.000 0.876 258 S HN 1.200 nan 8.310 nan 0.000 0.540 259 L N 1.888 123.026 121.223 -0.142 0.000 2.131 259 L HA -0.051 4.287 4.340 -0.003 0.000 0.210 259 L C 2.097 178.708 176.870 -0.432 0.000 1.092 259 L CA 1.712 56.146 54.840 -0.677 0.000 0.759 259 L CB -1.130 40.182 42.059 -1.245 0.000 0.903 259 L HN 0.752 nan 8.230 nan 0.000 0.435 260 N N -0.585 117.936 118.700 -0.299 0.000 2.244 260 N HA -0.160 4.578 4.740 -0.003 0.000 0.183 260 N C 1.755 177.111 175.510 -0.256 0.000 1.016 260 N CA 1.456 54.353 53.050 -0.255 0.000 0.866 260 N CB -0.136 38.256 38.487 -0.159 0.000 0.980 260 N HN 0.323 nan 8.380 nan 0.000 0.430 261 L N 1.337 122.404 121.223 -0.260 0.000 2.127 261 L HA 0.045 4.383 4.340 -0.003 0.000 0.203 261 L C 2.030 178.569 176.870 -0.552 0.000 1.080 261 L CA 1.536 56.109 54.840 -0.444 0.000 0.768 261 L CB -1.051 40.756 42.059 -0.420 0.000 0.924 261 L HN -0.021 nan 8.230 nan 0.000 0.444 262 T N -0.130 114.266 114.554 -0.263 0.000 2.737 262 T HA -0.260 4.088 4.350 -0.003 0.000 0.269 262 T C 1.999 176.744 174.700 0.074 0.000 1.040 262 T CA 1.795 63.876 62.100 -0.032 0.000 1.142 262 T CB -0.305 68.515 68.868 -0.080 0.000 0.861 262 T HN 0.340 nan 8.240 nan 0.000 0.456 263 R N 0.989 121.479 120.500 -0.017 0.000 2.096 263 R HA -0.066 4.272 4.340 -0.003 0.000 0.235 263 R C 2.274 178.613 176.300 0.065 0.000 1.127 263 R CA 1.380 57.517 56.100 0.061 0.000 0.968 263 R CB -0.042 29.982 30.300 -0.461 0.000 0.861 263 R HN 0.330 nan 8.270 nan 0.000 0.440 264 K N -0.524 119.805 120.400 -0.120 0.000 2.057 264 K HA -0.102 4.216 4.320 -0.003 0.000 0.206 264 K C 1.945 178.569 176.600 0.039 0.000 1.050 264 K CA 1.348 57.566 56.287 -0.115 0.000 0.935 264 K CB -0.154 32.218 32.500 -0.215 0.000 0.715 264 K HN 0.072 nan 8.250 nan 0.000 0.439 265 F N 1.190 121.163 119.950 0.038 0.000 2.075 265 F HA -0.138 4.387 4.527 -0.004 0.000 0.297 265 F C 2.558 178.384 175.800 0.043 0.000 1.113 265 F CA 0.904 58.928 58.000 0.040 0.000 1.218 265 F CB -1.283 37.754 39.000 0.061 0.000 0.984 265 F HN 0.015 nan 8.300 nan 0.000 0.472 266 A N -0.395 122.639 122.820 0.357 0.000 1.917 266 A HA -0.315 4.003 4.320 -0.003 0.000 0.219 266 A C 2.224 179.913 177.584 0.175 0.000 1.182 266 A CA 2.088 54.341 52.037 0.360 0.000 0.633 266 A CB -1.123 18.256 19.000 0.633 0.000 0.819 266 A HN 0.500 nan 8.150 nan 0.000 0.448 267 Q N -0.692 119.057 119.800 -0.085 0.000 2.079 267 Q HA -0.230 4.108 4.340 -0.003 0.000 0.200 267 Q C 2.168 177.932 176.000 -0.393 0.000 0.974 267 Q CA 1.859 57.298 55.803 -0.607 0.000 0.840 267 Q CB -0.186 28.133 28.738 -0.699 0.000 0.898 267 Q HN 0.799 nan 8.270 nan 0.000 0.430 268 Q N -0.769 118.868 119.800 -0.272 0.000 2.083 268 Q HA -0.119 4.219 4.340 -0.003 0.000 0.198 268 Q C 2.125 177.854 176.000 -0.452 0.000 0.969 268 Q CA 1.195 56.688 55.803 -0.517 0.000 0.838 268 Q CB -0.017 28.568 28.738 -0.255 0.000 0.900 268 Q HN 0.410 nan 8.270 nan 0.000 0.436 269 M N 0.176 119.675 119.600 -0.168 0.000 2.108 269 M HA -0.197 4.281 4.480 -0.003 0.000 0.261 269 M C 2.272 178.531 176.300 -0.069 0.000 1.066 269 M CA 1.193 56.443 55.300 -0.084 0.000 1.107 269 M CB -1.231 31.368 32.600 -0.002 0.000 1.356 269 M HN 0.351 nan 8.290 nan 0.000 0.406 270 C N -0.121 119.145 119.300 -0.057 0.000 2.425 270 C HA -0.123 4.335 4.460 -0.003 0.000 0.277 270 C C 2.772 177.733 174.990 -0.048 0.000 1.280 270 C CA 1.394 60.407 59.018 -0.009 0.000 1.744 270 C CB -1.190 26.580 27.740 0.050 0.000 1.989 270 C HN 0.574 nan 8.230 nan 0.000 0.491 271 T N 1.169 115.618 114.554 -0.174 0.000 2.777 271 T HA -0.086 4.262 4.350 -0.003 0.000 0.266 271 T C 2.161 176.846 174.700 -0.026 0.000 1.040 271 T CA 1.532 63.543 62.100 -0.147 0.000 1.141 271 T CB -0.413 68.253 68.868 -0.338 0.000 0.868 271 T HN 0.628 nan 8.240 nan 0.000 0.444 272 A N 1.502 124.270 122.820 -0.087 0.000 1.877 272 A HA 0.005 4.323 4.320 -0.003 0.000 0.216 272 A C 2.319 180.025 177.584 0.204 0.000 1.186 272 A CA 1.206 53.324 52.037 0.134 0.000 0.620 272 A CB -0.909 18.157 19.000 0.110 0.000 0.822 272 A HN 0.466 nan 8.150 nan 0.000 0.443 273 L N -1.093 120.197 121.223 0.112 0.000 2.131 273 L HA -0.157 4.182 4.340 -0.003 0.000 0.210 273 L C 2.550 179.490 176.870 0.117 0.000 1.092 273 L CA 1.011 55.921 54.840 0.117 0.000 0.759 273 L CB -0.517 41.594 42.059 0.087 0.000 0.903 273 L HN 0.464 nan 8.230 nan 0.000 0.435 274 L N -0.507 120.787 121.223 0.118 0.000 2.046 274 L HA -0.232 4.106 4.340 -0.003 0.000 0.208 274 L C 2.337 179.291 176.870 0.140 0.000 1.077 274 L CA 1.677 56.589 54.840 0.119 0.000 0.747 274 L CB -0.686 41.447 42.059 0.123 0.000 0.896 274 L HN 0.104 nan 8.230 nan 0.000 0.432 275 F N 0.016 119.992 119.950 0.044 0.000 2.102 275 F HA -0.204 4.322 4.527 -0.002 0.000 0.298 275 F C 2.060 177.876 175.800 0.027 0.000 1.105 275 F CA 1.818 59.840 58.000 0.036 0.000 1.239 275 F CB -0.508 38.518 39.000 0.044 0.000 0.991 275 F HN 0.048 nan 8.300 nan 0.000 0.474 276 L N -0.109 121.048 121.223 -0.110 0.000 2.353 276 L HA -0.136 4.202 4.340 -0.003 0.000 0.220 276 L C 2.474 179.260 176.870 -0.141 0.000 1.133 276 L CA 0.883 55.622 54.840 -0.170 0.000 0.798 276 L CB -1.063 41.053 42.059 0.095 0.000 0.922 276 L HN 0.274 nan 8.230 nan 0.000 0.445 277 A N -0.483 122.291 122.820 -0.077 0.000 2.169 277 A HA 0.003 4.321 4.320 -0.003 0.000 0.212 277 A C 1.292 178.831 177.584 -0.076 0.000 1.153 277 A CA 0.509 52.522 52.037 -0.040 0.000 0.756 277 A CB -0.673 18.336 19.000 0.016 0.000 0.813 277 A HN 0.427 nan 8.150 nan 0.000 0.471 278 T N -1.341 113.126 114.554 -0.144 0.000 2.908 278 T HA 0.191 4.539 4.350 -0.003 0.000 0.301 278 T C -1.426 173.213 174.700 -0.101 0.000 1.019 278 T CA -0.655 61.377 62.100 -0.112 0.000 1.152 278 T CB 0.594 69.377 68.868 -0.142 0.000 0.966 278 T HN 0.068 nan 8.240 nan 0.000 0.540 279 P HA -0.211 nan 4.420 nan 0.000 0.219 279 P C 1.271 178.554 177.300 -0.028 0.000 1.161 279 P CA 1.463 64.546 63.100 -0.028 0.000 0.909 279 P CB 0.031 31.726 31.700 -0.009 0.000 0.793 280 E N -1.353 118.841 120.200 -0.010 0.000 2.204 280 E HA -0.102 4.246 4.350 -0.003 0.000 0.195 280 E C 1.908 178.472 176.600 -0.060 0.000 0.990 280 E CA 0.858 57.263 56.400 0.009 0.000 0.821 280 E CB -0.633 29.137 29.700 0.117 0.000 0.750 280 E HN 0.280 nan 8.360 nan 0.000 0.477 281 L N -0.985 120.147 121.223 -0.152 0.000 2.194 281 L HA 0.111 4.449 4.340 -0.003 0.000 0.197 281 L C 0.687 177.488 176.870 -0.115 0.000 1.106 281 L CA 0.258 54.972 54.840 -0.209 0.000 0.785 281 L CB -0.226 41.581 42.059 -0.421 0.000 0.960 281 L HN -0.130 nan 8.230 nan 0.000 0.465 282 S N 0.782 116.419 115.700 -0.105 0.000 3.631 282 S HA -0.148 4.320 4.470 -0.003 0.000 0.366 282 S C -0.065 174.534 174.600 -0.002 0.000 0.993 282 S CA 0.160 58.338 58.200 -0.037 0.000 1.167 282 S CB -1.556 61.635 63.200 -0.015 0.000 0.909 282 S HN 0.246 nan 8.310 nan 0.000 0.478 283 I N 1.467 122.035 120.570 -0.004 0.000 2.342 283 I HA 0.341 4.509 4.170 -0.003 0.000 0.291 283 I C 0.553 176.744 176.117 0.124 0.000 1.010 283 I CA -0.307 61.035 61.300 0.070 0.000 1.308 283 I CB 0.960 39.020 38.000 0.099 0.000 1.400 283 I HN 0.251 nan 8.210 nan 0.000 0.488 284 I N 6.112 126.760 120.570 0.130 0.000 2.291 284 I HA 0.076 4.244 4.170 -0.003 0.000 0.290 284 I C 1.495 177.673 176.117 0.101 0.000 1.050 284 I CA -0.342 61.036 61.300 0.130 0.000 1.245 284 I CB 0.723 38.807 38.000 0.140 0.000 1.405 284 I HN 0.716 nan 8.210 nan 0.000 0.478 285 H N 5.573 124.655 119.070 0.020 0.000 2.352 285 H HA -0.256 4.298 4.556 -0.004 0.000 0.299 285 H C 1.790 177.034 175.328 -0.140 0.000 1.097 285 H CA 2.308 58.269 56.048 -0.145 0.000 1.311 285 H CB 0.421 30.029 29.762 -0.257 0.000 1.377 285 H HN 0.878 nan 8.280 nan 0.000 0.504 286 C N 0.506 119.828 119.300 0.036 0.000 4.784 286 C HA -0.240 4.218 4.460 -0.003 0.000 0.261 286 C C 0.537 175.530 174.990 0.004 0.000 1.492 286 C CA 1.581 60.585 59.018 -0.024 0.000 1.622 286 C CB -1.916 25.765 27.740 -0.098 0.000 1.855 286 C HN 0.828 nan 8.230 nan 0.000 0.662 287 D N -0.182 120.323 120.400 0.176 0.000 2.914 287 D HA 0.339 4.977 4.640 -0.003 0.000 0.349 287 D C 0.090 176.462 176.300 0.121 0.000 1.540 287 D CA -0.232 53.837 54.000 0.116 0.000 0.778 287 D CB -0.103 40.691 40.800 -0.011 0.000 1.213 287 D HN 0.607 nan 8.370 nan 0.000 0.451 288 L N 1.722 122.955 121.223 0.016 0.000 2.455 288 L HA 0.289 4.627 4.340 -0.003 0.000 0.272 288 L C 0.471 177.136 176.870 -0.343 0.000 1.174 288 L CA 0.514 55.203 54.840 -0.252 0.000 0.869 288 L CB 0.403 42.321 42.059 -0.235 0.000 1.130 288 L HN 0.144 nan 8.230 nan 0.000 0.474 289 K N 1.747 121.893 120.400 -0.422 0.000 2.685 289 K HA 0.351 4.669 4.320 -0.003 0.000 0.290 289 K C -2.821 173.564 176.600 -0.358 0.000 1.018 289 K CA -1.439 54.453 56.287 -0.660 0.000 0.860 289 K CB 0.911 33.073 32.500 -0.565 0.000 1.498 289 K HN -0.085 nan 8.250 nan 0.000 0.390 290 P HA -0.254 nan 4.420 nan 0.000 0.217 290 P C 0.425 177.714 177.300 -0.018 0.000 1.162 290 P CA 1.807 64.878 63.100 -0.049 0.000 0.901 290 P CB 0.086 31.887 31.700 0.170 0.000 0.793 291 E N -1.279 118.914 120.200 -0.011 0.000 2.267 291 E HA -0.151 4.197 4.350 -0.003 0.000 0.197 291 E C 1.166 177.748 176.600 -0.030 0.000 0.998 291 E CA 0.967 57.375 56.400 0.014 0.000 0.830 291 E CB -0.705 28.985 29.700 -0.017 0.000 0.751 291 E HN 0.298 nan 8.360 nan 0.000 0.491 292 N N -0.175 118.470 118.700 -0.091 0.000 2.230 292 N HA 0.141 4.879 4.740 -0.003 0.000 0.202 292 N C -0.502 174.928 175.510 -0.133 0.000 1.119 292 N CA 0.190 53.176 53.050 -0.106 0.000 0.851 292 N CB 0.709 39.122 38.487 -0.124 0.000 0.990 292 N HN 0.152 nan 8.380 nan 0.000 0.497 293 I N 1.487 121.979 120.570 -0.129 0.000 2.355 293 I HA 0.271 4.439 4.170 -0.003 0.000 0.288 293 I C -0.895 175.158 176.117 -0.107 0.000 0.999 293 I CA -0.709 60.508 61.300 -0.140 0.000 1.163 293 I CB 1.305 39.183 38.000 -0.202 0.000 1.316 293 I HN -0.324 nan 8.210 nan 0.000 0.454 294 L N 6.690 127.872 121.223 -0.067 0.000 2.334 294 L HA 0.509 4.847 4.340 -0.003 0.000 0.273 294 L C -0.161 176.704 176.870 -0.009 0.000 1.013 294 L CA -0.434 54.387 54.840 -0.032 0.000 0.816 294 L CB 1.687 43.734 42.059 -0.020 0.000 1.278 294 L HN 0.408 nan 8.230 nan 0.000 0.431 295 L N 1.450 122.690 121.223 0.028 0.000 2.416 295 L HA 0.060 4.398 4.340 -0.003 0.000 0.272 295 L C 1.229 178.133 176.870 0.058 0.000 1.161 295 L CA -0.049 54.838 54.840 0.079 0.000 0.845 295 L CB 1.035 43.182 42.059 0.147 0.000 1.119 295 L HN 0.869 nan 8.230 nan 0.000 0.464 296 C N 3.046 122.387 119.300 0.069 0.000 2.457 296 C HA -0.018 4.440 4.460 -0.003 0.000 0.278 296 C C 1.032 176.041 174.990 0.031 0.000 1.309 296 C CA 0.353 59.398 59.018 0.045 0.000 1.735 296 C CB -0.890 26.878 27.740 0.045 0.000 1.992 296 C HN 0.904 nan 8.230 nan 0.000 0.493 297 N N -0.813 117.917 118.700 0.050 0.000 2.336 297 N HA 0.230 4.968 4.740 -0.003 0.000 0.290 297 N C -2.358 173.201 175.510 0.082 0.000 1.058 297 N CA -1.145 51.929 53.050 0.041 0.000 0.865 297 N CB 2.075 40.585 38.487 0.038 0.000 1.581 297 N HN -0.063 nan 8.380 nan 0.000 0.480 298 P HA -0.140 nan 4.420 nan 0.000 0.229 298 P C 0.360 177.746 177.300 0.144 0.000 1.150 298 P CA 0.994 64.219 63.100 0.208 0.000 0.765 298 P CB 0.357 32.227 31.700 0.283 0.000 0.783 299 K N -0.137 120.317 120.400 0.091 0.000 2.121 299 K HA 0.112 4.430 4.320 -0.003 0.000 0.203 299 K C 1.564 178.198 176.600 0.058 0.000 1.041 299 K CA 0.408 56.732 56.287 0.062 0.000 0.969 299 K CB -0.095 32.430 32.500 0.042 0.000 0.799 299 K HN 0.202 nan 8.250 nan 0.000 0.456 300 R N 0.971 121.509 120.500 0.062 0.000 2.652 300 R HA 0.077 4.415 4.340 -0.003 0.000 0.272 300 R C 1.437 177.795 176.300 0.097 0.000 1.162 300 R CA 0.395 56.531 56.100 0.060 0.000 1.199 300 R CB 0.328 30.660 30.300 0.053 0.000 1.166 300 R HN 0.166 nan 8.270 nan 0.000 0.597 301 S N -1.004 114.752 115.700 0.094 0.000 2.539 301 S HA 0.235 4.703 4.470 -0.003 0.000 0.221 301 S C 0.491 175.244 174.600 0.255 0.000 0.987 301 S CA -0.483 57.809 58.200 0.153 0.000 0.929 301 S CB 0.576 63.769 63.200 -0.012 0.000 0.832 301 S HN 0.615 nan 8.310 nan 0.000 0.492 302 A N 2.451 125.381 122.820 0.184 0.000 2.462 302 A HA 0.637 4.955 4.320 -0.003 0.000 0.243 302 A C 0.282 177.993 177.584 0.212 0.000 1.076 302 A CA -0.591 51.566 52.037 0.200 0.000 0.773 302 A CB -0.249 18.823 19.000 0.120 0.000 1.010 302 A HN 0.866 nan 8.150 nan 0.000 0.493 303 I N -1.695 119.022 120.570 0.244 0.000 3.042 303 I HA 0.847 5.015 4.170 -0.003 0.000 0.310 303 I C -0.645 175.589 176.117 0.196 0.000 1.117 303 I CA -1.172 60.225 61.300 0.160 0.000 1.003 303 I CB 2.363 40.401 38.000 0.064 0.000 1.228 303 I HN 0.515 nan 8.210 nan 0.000 0.443 304 K N 2.727 123.198 120.400 0.118 0.000 2.502 304 K HA 0.635 4.953 4.320 -0.003 0.000 0.257 304 K C -1.498 175.153 176.600 0.086 0.000 0.938 304 K CA -0.570 55.800 56.287 0.139 0.000 0.819 304 K CB 2.998 35.559 32.500 0.100 0.000 1.333 304 K HN 0.532 nan 8.250 nan 0.000 0.434 305 I N 3.133 123.782 120.570 0.133 0.000 2.353 305 I HA 0.270 4.438 4.170 -0.003 0.000 0.293 305 I C 0.145 176.363 176.117 0.169 0.000 0.992 305 I CA -0.761 60.584 61.300 0.075 0.000 1.268 305 I CB 1.293 39.340 38.000 0.078 0.000 1.387 305 I HN 0.323 nan 8.210 nan 0.000 0.478 306 V N 1.479 121.419 119.914 0.044 0.000 3.204 306 V HA 0.647 4.765 4.120 -0.003 0.000 0.316 306 V C -0.490 175.631 176.094 0.045 0.000 1.160 306 V CA -0.791 61.533 62.300 0.041 0.000 1.044 306 V CB 1.610 33.357 31.823 -0.127 0.000 1.136 306 V HN 0.853 nan 8.190 nan 0.000 0.455 307 D N -0.412 119.982 120.400 -0.010 0.000 4.044 307 D HA -0.216 4.422 4.640 -0.003 0.000 0.242 307 D C -0.674 175.521 176.300 -0.176 0.000 1.076 307 D CA 0.865 54.819 54.000 -0.076 0.000 1.171 307 D CB -1.279 39.454 40.800 -0.112 0.000 0.866 307 D HN 0.664 nan 8.370 nan 0.000 0.413 308 F N 0.722 120.602 119.950 -0.115 0.000 2.750 308 F HA 0.388 4.912 4.527 -0.004 0.000 0.297 308 F C 2.141 177.851 175.800 -0.150 0.000 1.138 308 F CA 0.077 57.974 58.000 -0.172 0.000 1.346 308 F CB 0.819 39.790 39.000 -0.049 0.000 0.965 308 F HN 0.396 nan 8.300 nan 0.000 0.514 309 G N -0.833 107.934 108.800 -0.055 0.000 2.572 309 G HA2 -0.116 3.842 3.960 -0.003 0.000 0.216 309 G HA3 -0.116 3.842 3.960 -0.003 0.000 0.216 309 G C 1.342 176.201 174.900 -0.069 0.000 1.133 309 G CA 0.541 45.617 45.100 -0.039 0.000 0.791 309 G HN 0.301 nan 8.290 nan 0.000 0.538 310 S N 0.269 115.873 115.700 -0.160 0.000 2.578 310 S HA 0.214 4.682 4.470 -0.003 0.000 0.231 310 S C 0.691 175.174 174.600 -0.196 0.000 0.994 310 S CA -0.396 57.697 58.200 -0.179 0.000 0.956 310 S CB 0.731 63.819 63.200 -0.187 0.000 0.870 310 S HN 0.138 nan 8.310 nan 0.000 0.494 311 S N 3.239 118.827 115.700 -0.186 0.000 2.414 311 S HA 0.177 4.645 4.470 -0.003 0.000 0.290 311 S C 0.448 175.069 174.600 0.035 0.000 1.160 311 S CA -0.599 57.532 58.200 -0.116 0.000 1.069 311 S CB -0.575 62.599 63.200 -0.043 0.000 1.012 311 S HN 0.620 nan 8.310 nan 0.000 0.510 312 C N 3.820 123.170 119.300 0.084 0.000 2.246 312 C HA 0.473 4.931 4.460 -0.003 0.000 0.329 312 C C 0.536 175.625 174.990 0.165 0.000 1.221 312 C CA -1.366 57.771 59.018 0.198 0.000 1.697 312 C CB -1.187 26.793 27.740 0.399 0.000 2.312 312 C HN 0.743 nan 8.230 nan 0.000 0.509 313 Q N 1.064 120.939 119.800 0.124 0.000 2.428 313 Q HA 0.139 4.477 4.340 -0.003 0.000 0.276 313 Q C 0.220 176.273 176.000 0.088 0.000 1.059 313 Q CA -0.228 55.629 55.803 0.089 0.000 0.923 313 Q CB 0.487 29.256 28.738 0.053 0.000 1.283 313 Q HN 0.795 nan 8.270 nan 0.000 0.447 314 L N 1.981 123.245 121.223 0.069 0.000 2.540 314 L HA 0.190 4.528 4.340 -0.003 0.000 0.276 314 L C 0.464 177.340 176.870 0.009 0.000 1.212 314 L CA 1.865 56.736 54.840 0.052 0.000 0.893 314 L CB -0.001 42.081 42.059 0.038 0.000 1.138 314 L HN 0.759 nan 8.230 nan 0.000 0.491 315 G N 2.320 111.104 108.800 -0.027 0.000 2.593 315 G HA2 0.452 4.410 3.960 -0.003 0.000 0.103 315 G HA3 0.452 4.410 3.960 -0.003 0.000 0.103 315 G C -0.968 173.861 174.900 -0.118 0.000 1.103 315 G CA 0.073 45.137 45.100 -0.061 0.000 1.109 315 G HN 0.786 nan 8.290 nan 0.000 0.516 316 Q N -0.544 119.182 119.800 -0.122 0.000 2.259 316 Q HA 0.752 5.090 4.340 -0.003 0.000 0.249 316 Q C 0.398 176.278 176.000 -0.201 0.000 0.914 316 Q CA 0.427 56.139 55.803 -0.150 0.000 0.904 316 Q CB 0.134 28.803 28.738 -0.116 0.000 1.213 316 Q HN 1.980 nan 8.270 nan 0.000 0.428 317 R N 2.020 122.378 120.500 -0.235 0.000 2.345 317 R HA 0.488 4.826 4.340 -0.003 0.000 0.331 317 R C 0.850 177.057 176.300 -0.155 0.000 1.067 317 R CA 0.484 56.449 56.100 -0.226 0.000 0.962 317 R CB -1.207 28.956 30.300 -0.228 0.000 0.987 317 R HN 1.181 nan 8.270 nan 0.000 0.451 318 I N -2.379 118.041 120.570 -0.249 0.000 3.939 318 I HA 0.366 4.534 4.170 -0.003 0.000 0.313 318 I C -0.451 175.539 176.117 -0.210 0.000 1.274 318 I CA -0.323 60.787 61.300 -0.317 0.000 1.301 318 I CB 0.361 38.050 38.000 -0.517 0.000 1.105 318 I HN 0.423 nan 8.210 nan 0.000 0.427 319 Y N 1.556 121.922 120.300 0.109 0.000 2.549 319 Y HA 0.731 5.279 4.550 -0.004 0.000 0.339 319 Y C 0.078 176.072 175.900 0.157 0.000 1.053 319 Y CA -0.948 57.214 58.100 0.104 0.000 1.105 319 Y CB 0.936 39.449 38.460 0.088 0.000 1.258 319 Y HN 0.018 nan 8.280 nan 0.000 0.478 323 Q N 0.705 120.459 119.800 -0.077 0.000 3.166 323 Q HA -0.063 4.275 4.340 -0.003 0.000 0.025 323 Q C -0.810 175.203 176.000 0.020 0.000 1.692 323 Q CA 0.534 56.332 55.803 -0.009 0.000 0.233 323 Q CB -0.485 28.263 28.738 0.017 0.000 1.400 323 Q HN 0.814 nan 8.270 nan 0.000 0.320 324 S N 0.493 116.244 115.700 0.085 0.000 2.549 324 S HA 0.085 4.553 4.470 -0.003 0.000 0.279 324 S C 1.161 175.794 174.600 0.055 0.000 1.321 324 S CA -0.083 58.157 58.200 0.066 0.000 1.054 324 S CB 1.180 64.484 63.200 0.173 0.000 0.899 324 S HN 0.530 nan 8.310 nan 0.000 0.497 325 R N 1.881 122.337 120.500 -0.073 0.000 2.136 325 R HA -0.187 4.151 4.340 -0.003 0.000 0.242 325 R C 1.326 177.666 176.300 0.066 0.000 1.131 325 R CA 2.048 58.123 56.100 -0.043 0.000 0.937 325 R CB -0.398 29.841 30.300 -0.101 0.000 0.863 325 R HN 0.658 nan 8.270 nan 0.000 0.435 326 F N -0.726 119.117 119.950 -0.178 0.000 2.250 326 F HA -0.168 4.357 4.527 -0.004 0.000 0.301 326 F C 1.360 176.855 175.800 -0.508 0.000 1.077 326 F CA 0.897 58.642 58.000 -0.424 0.000 1.348 326 F CB -0.675 37.853 39.000 -0.786 0.000 1.040 326 F HN 0.145 nan 8.300 nan 0.000 0.509 327 Y N -0.994 119.508 120.300 0.337 0.000 2.555 327 Y HA 0.269 4.816 4.550 -0.004 0.000 0.259 327 Y C 1.016 177.127 175.900 0.353 0.000 1.179 327 Y CA -0.890 57.409 58.100 0.331 0.000 1.230 327 Y CB -0.353 38.230 38.460 0.204 0.000 1.146 327 Y HN -0.216 nan 8.280 nan 0.000 0.526 328 R N 2.215 122.886 120.500 0.285 0.000 2.401 328 R HA 0.206 4.544 4.340 -0.003 0.000 0.299 328 R C 0.447 176.701 176.300 -0.078 0.000 1.064 328 R CA 0.038 56.201 56.100 0.105 0.000 1.000 328 R CB 0.491 30.802 30.300 0.018 0.000 0.973 328 R HN 0.301 nan 8.270 nan 0.000 0.438 329 S N 4.347 119.844 115.700 -0.339 0.000 2.593 329 S HA 0.169 4.637 4.470 -0.003 0.000 0.269 329 S C -1.819 172.294 174.600 -0.811 0.000 1.334 329 S CA -1.224 56.327 58.200 -1.082 0.000 1.015 329 S CB 1.359 64.179 63.200 -0.633 0.000 0.912 329 S HN 0.502 nan 8.310 nan 0.000 0.541 330 P HA -0.171 nan 4.420 nan 0.000 0.215 330 P C 1.683 178.793 177.300 -0.317 0.000 1.153 330 P CA 1.398 64.169 63.100 -0.549 0.000 0.853 330 P CB -0.068 31.389 31.700 -0.407 0.000 0.788 331 E N -0.153 119.888 120.200 -0.265 0.000 2.085 331 E HA -0.126 4.222 4.350 -0.003 0.000 0.194 331 E C 1.968 178.535 176.600 -0.055 0.000 0.994 331 E CA 1.358 57.688 56.400 -0.116 0.000 0.801 331 E CB -1.589 28.086 29.700 -0.042 0.000 0.743 331 E HN 0.101 nan 8.360 nan 0.000 0.453 332 V N 1.894 121.754 119.914 -0.090 0.000 2.307 332 V HA -0.224 3.894 4.120 -0.003 0.000 0.245 332 V C 2.714 178.793 176.094 -0.025 0.000 1.045 332 V CA 1.522 63.798 62.300 -0.040 0.000 1.024 332 V CB -0.561 31.189 31.823 -0.121 0.000 0.651 332 V HN 0.168 nan 8.190 nan 0.000 0.449 333 L N -0.764 120.407 121.223 -0.086 0.000 2.131 333 L HA -0.163 4.175 4.340 -0.003 0.000 0.210 333 L C 2.196 179.134 176.870 0.113 0.000 1.092 333 L CA 1.391 56.214 54.840 -0.028 0.000 0.759 333 L CB -0.367 41.560 42.059 -0.220 0.000 0.903 333 L HN 0.314 nan 8.230 nan 0.000 0.435 334 L N -0.730 120.518 121.223 0.040 0.000 2.492 334 L HA 0.113 4.451 4.340 -0.003 0.000 0.223 334 L C 1.352 178.264 176.870 0.071 0.000 1.132 334 L CA 0.539 55.438 54.840 0.098 0.000 0.850 334 L CB -0.328 41.721 42.059 -0.017 0.000 0.966 334 L HN 0.466 nan 8.230 nan 0.000 0.454 335 G N 0.225 109.063 108.800 0.064 0.000 2.149 335 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.235 335 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.235 335 G C 0.116 175.044 174.900 0.047 0.000 1.018 335 G CA 0.045 45.184 45.100 0.063 0.000 0.728 335 G HN 0.208 nan 8.290 nan 0.000 0.508 336 M N -0.291 119.335 119.600 0.043 0.000 2.649 336 M HA 0.471 4.949 4.480 -0.003 0.000 0.294 336 M C -2.069 174.253 176.300 0.037 0.000 1.206 336 M CA -2.062 53.250 55.300 0.021 0.000 0.928 336 M CB 0.528 33.123 32.600 -0.008 0.000 1.571 336 M HN -0.085 nan 8.290 nan 0.000 0.501 337 P HA 0.076 nan 4.420 nan 0.000 0.268 337 P C -1.762 175.525 177.300 -0.020 0.000 1.204 337 P CA 0.208 63.249 63.100 -0.097 0.000 0.768 337 P CB 0.020 31.669 31.700 -0.085 0.000 0.842 338 Y N 0.294 120.596 120.300 0.002 0.000 2.524 338 Y HA 0.808 5.357 4.550 -0.003 0.000 0.344 338 Y C -0.299 175.615 175.900 0.022 0.000 1.012 338 Y CA -1.299 56.806 58.100 0.009 0.000 1.068 338 Y CB 1.435 39.901 38.460 0.011 0.000 1.249 338 Y HN 0.369 nan 8.280 nan 0.000 0.468 339 D N 1.243 121.806 120.400 0.272 0.000 2.958 339 D HA 0.156 4.794 4.640 -0.003 0.000 0.306 339 D C 0.258 176.674 176.300 0.193 0.000 1.226 339 D CA -0.674 53.438 54.000 0.186 0.000 1.032 339 D CB 0.478 41.337 40.800 0.099 0.000 1.400 339 D HN 0.505 nan 8.370 nan 0.000 0.587 340 L N 0.504 121.810 121.223 0.138 0.000 2.353 340 L HA 0.057 4.395 4.340 -0.003 0.000 0.220 340 L C 2.478 179.426 176.870 0.130 0.000 1.133 340 L CA 1.775 56.691 54.840 0.126 0.000 0.798 340 L CB -1.174 40.945 42.059 0.099 0.000 0.922 340 L HN 0.642 nan 8.230 nan 0.000 0.445 341 A N 0.196 123.096 122.820 0.133 0.000 2.019 341 A HA -0.186 4.132 4.320 -0.003 0.000 0.219 341 A C 2.215 179.896 177.584 0.162 0.000 1.164 341 A CA 1.629 53.751 52.037 0.142 0.000 0.644 341 A CB -0.903 18.177 19.000 0.133 0.000 0.805 341 A HN 0.591 nan 8.150 nan 0.000 0.449 342 I N -3.036 117.620 120.570 0.142 0.000 2.454 342 I HA -0.178 3.990 4.170 -0.003 0.000 0.254 342 I C 1.339 177.566 176.117 0.183 0.000 1.156 342 I CA 1.948 63.328 61.300 0.133 0.000 1.433 342 I CB -0.473 37.548 38.000 0.036 0.000 1.082 342 I HN 0.003 nan 8.210 nan 0.000 0.432 343 D N 1.137 121.627 120.400 0.150 0.000 2.144 343 D HA -0.167 4.471 4.640 -0.003 0.000 0.200 343 D C 2.033 178.420 176.300 0.145 0.000 0.978 343 D CA 1.409 55.490 54.000 0.134 0.000 0.833 343 D CB -0.128 40.739 40.800 0.112 0.000 0.961 343 D HN 0.374 nan 8.370 nan 0.000 0.470 344 M N -0.020 119.676 119.600 0.160 0.000 2.159 344 M HA -0.109 4.370 4.480 -0.003 0.000 0.263 344 M C 1.861 178.265 176.300 0.173 0.000 1.063 344 M CA 1.210 56.596 55.300 0.144 0.000 1.110 344 M CB -0.485 32.201 32.600 0.144 0.000 1.374 344 M HN 0.227 nan 8.290 nan 0.000 0.411 345 W N 0.147 121.479 121.300 0.053 0.000 2.335 345 W HA -0.201 4.455 4.660 -0.005 0.000 0.311 345 W C 1.940 178.519 176.519 0.100 0.000 1.213 345 W CA 1.947 59.328 57.345 0.060 0.000 1.274 345 W CB -0.931 28.562 29.460 0.054 0.000 1.148 345 W HN 0.231 nan 8.180 nan 0.000 0.498 346 S N 1.382 117.289 115.700 0.346 0.000 2.365 346 S HA -0.262 4.206 4.470 -0.003 0.000 0.225 346 S C 1.741 176.396 174.600 0.091 0.000 1.039 346 S CA 1.780 60.138 58.200 0.265 0.000 1.033 346 S CB -0.994 62.332 63.200 0.210 0.000 0.887 346 S HN 0.283 nan 8.310 nan 0.000 0.447 347 L N 1.999 123.250 121.223 0.046 0.000 2.043 347 L HA -0.065 4.273 4.340 -0.003 0.000 0.212 347 L C 2.256 179.111 176.870 -0.025 0.000 1.075 347 L CA 2.208 57.051 54.840 0.006 0.000 0.752 347 L CB -1.384 40.689 42.059 0.024 0.000 0.891 347 L HN 0.319 nan 8.230 nan 0.000 0.432 348 G N -1.626 107.115 108.800 -0.099 0.000 2.422 348 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.218 348 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.218 348 G C 1.592 176.363 174.900 -0.215 0.000 1.146 348 G CA 0.947 45.925 45.100 -0.204 0.000 0.769 348 G HN 0.542 nan 8.290 nan 0.000 0.547 349 C N 0.189 119.370 119.300 -0.198 0.000 2.435 349 C HA 0.117 4.575 4.460 -0.003 0.000 0.279 349 C C 2.805 177.840 174.990 0.074 0.000 1.321 349 C CA 0.242 59.195 59.018 -0.107 0.000 1.752 349 C CB -0.875 26.910 27.740 0.076 0.000 1.959 349 C HN 0.467 nan 8.230 nan 0.000 0.500 350 I N 0.451 121.089 120.570 0.113 0.000 2.233 350 I HA -0.175 3.993 4.170 -0.003 0.000 0.243 350 I C 2.393 178.580 176.117 0.117 0.000 1.093 350 I CA 1.422 62.787 61.300 0.108 0.000 1.380 350 I CB -0.400 37.589 38.000 -0.019 0.000 1.067 350 I HN 0.294 nan 8.210 nan 0.000 0.413 351 L N 0.018 121.307 121.223 0.109 0.000 2.012 351 L HA -0.232 4.106 4.340 -0.003 0.000 0.210 351 L C 2.604 179.646 176.870 0.287 0.000 1.073 351 L CA 1.196 56.167 54.840 0.217 0.000 0.748 351 L CB -0.756 41.440 42.059 0.229 0.000 0.891 351 L HN 0.113 nan 8.230 nan 0.000 0.431 352 V N -0.133 119.876 119.914 0.157 0.000 2.407 352 V HA -0.291 3.827 4.120 -0.003 0.000 0.248 352 V C 2.463 178.648 176.094 0.152 0.000 1.055 352 V CA 1.997 64.392 62.300 0.158 0.000 1.049 352 V CB -0.463 31.313 31.823 -0.077 0.000 0.662 352 V HN 0.508 nan 8.190 nan 0.000 0.455 353 E N -0.537 119.735 120.200 0.119 0.000 2.106 353 E HA -0.213 4.135 4.350 -0.003 0.000 0.192 353 E C 2.247 178.956 176.600 0.183 0.000 0.984 353 E CA 1.022 57.505 56.400 0.138 0.000 0.806 353 E CB -0.028 29.785 29.700 0.187 0.000 0.750 353 E HN 0.328 nan 8.360 nan 0.000 0.458 354 M N -0.050 119.677 119.600 0.212 0.000 2.213 354 M HA -0.118 4.360 4.480 -0.003 0.000 0.263 354 M C 1.898 178.343 176.300 0.241 0.000 1.062 354 M CA 1.554 56.994 55.300 0.233 0.000 1.105 354 M CB -0.911 31.863 32.600 0.290 0.000 1.385 354 M HN 0.238 nan 8.290 nan 0.000 0.417 355 H N -0.492 118.658 119.070 0.134 0.000 2.516 355 H HA 0.057 4.611 4.556 -0.003 0.000 0.284 355 H C 1.816 177.207 175.328 0.105 0.000 0.999 355 H CA 1.853 57.961 56.048 0.099 0.000 1.303 355 H CB 0.382 30.184 29.762 0.066 0.000 1.452 355 H HN 0.383 nan 8.280 nan 0.000 0.530 356 T N -4.115 110.464 114.554 0.042 0.000 3.037 356 T HA 0.251 4.599 4.350 -0.003 0.000 0.251 356 T C 1.835 176.540 174.700 0.008 0.000 1.079 356 T CA 0.643 62.724 62.100 -0.032 0.000 1.067 356 T CB 0.107 68.981 68.868 0.010 0.000 0.948 356 T HN 0.465 nan 8.240 nan 0.000 0.496 357 G N 0.849 109.692 108.800 0.072 0.000 2.225 357 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.254 357 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.254 357 G C -0.165 174.848 174.900 0.189 0.000 0.988 357 G CA 0.205 45.390 45.100 0.142 0.000 0.625 357 G HN 0.671 nan 8.290 nan 0.000 0.527 358 E N 0.586 120.840 120.200 0.090 0.000 2.277 358 E HA 0.520 4.868 4.350 -0.003 0.000 0.266 358 E C -2.771 173.815 176.600 -0.023 0.000 0.901 358 E CA -2.331 54.086 56.400 0.027 0.000 0.782 358 E CB 2.230 31.910 29.700 -0.034 0.000 1.228 358 E HN 0.046 nan 8.360 nan 0.000 0.424 359 P HA -0.069 nan 4.420 nan 0.000 0.267 359 P C 0.228 177.347 177.300 -0.301 0.000 1.209 359 P CA -0.064 62.921 63.100 -0.192 0.000 0.763 359 P CB 0.494 31.926 31.700 -0.447 0.000 0.816 360 L N 4.797 125.804 121.223 -0.359 0.000 2.012 360 L HA -0.001 4.337 4.340 -0.003 0.000 0.210 360 L C 0.196 176.653 176.870 -0.689 0.000 1.073 360 L CA 2.010 56.475 54.840 -0.624 0.000 0.748 360 L CB -0.635 40.851 42.059 -0.956 0.000 0.891 360 L HN 0.178 nan 8.230 nan 0.000 0.431 361 F N -0.063 119.748 119.950 -0.233 0.000 2.532 361 F HA 0.375 4.900 4.527 -0.003 0.000 0.365 361 F C 0.337 175.900 175.800 -0.396 0.000 1.112 361 F CA -0.929 56.945 58.000 -0.210 0.000 1.082 361 F CB 0.500 39.450 39.000 -0.083 0.000 1.319 361 F HN -0.051 nan 8.300 nan 0.000 0.457 362 S N 0.754 116.239 115.700 -0.358 0.000 3.158 362 S HA 0.559 5.027 4.470 -0.003 0.000 0.215 362 S C 0.399 174.902 174.600 -0.161 0.000 1.359 362 S CA -0.703 56.996 58.200 -0.835 0.000 0.974 362 S CB 0.250 62.916 63.200 -0.890 0.000 1.336 362 S HN 0.710 nan 8.310 nan 0.000 0.488 363 G N 0.834 109.724 108.800 0.150 0.000 2.403 363 G HA2 0.505 4.463 3.960 -0.003 0.000 0.259 363 G HA3 0.505 4.463 3.960 -0.003 0.000 0.259 363 G C 0.842 175.914 174.900 0.288 0.000 1.244 363 G CA -0.452 44.774 45.100 0.211 0.000 0.849 363 G HN 0.790 nan 8.290 nan 0.000 0.532 364 A N 2.219 125.151 122.820 0.187 0.000 2.123 364 A HA 0.243 4.561 4.320 -0.003 0.000 0.214 364 A C 1.102 178.752 177.584 0.110 0.000 1.152 364 A CA 1.150 53.277 52.037 0.150 0.000 0.728 364 A CB -0.334 18.731 19.000 0.109 0.000 0.814 364 A HN 0.919 nan 8.150 nan 0.000 0.464 365 N N -3.185 115.582 118.700 0.112 0.000 3.106 365 N HA 0.216 4.954 4.740 -0.003 0.000 0.253 365 N C -0.056 175.514 175.510 0.099 0.000 1.506 365 N CA -0.377 52.725 53.050 0.088 0.000 0.876 365 N CB 0.226 38.760 38.487 0.077 0.000 1.452 365 N HN -0.067 nan 8.380 nan 0.000 0.542 366 E N -0.477 119.786 120.200 0.105 0.000 2.077 366 E HA -0.135 4.213 4.350 -0.003 0.000 0.193 366 E C 1.265 177.991 176.600 0.209 0.000 0.989 366 E CA 1.543 58.028 56.400 0.141 0.000 0.800 366 E CB -0.120 29.694 29.700 0.190 0.000 0.746 366 E HN 0.387 nan 8.360 nan 0.000 0.452 367 V N 1.589 121.658 119.914 0.259 0.000 2.295 367 V HA -0.255 3.863 4.120 -0.003 0.000 0.246 367 V C 2.127 178.272 176.094 0.084 0.000 1.049 367 V CA 2.148 64.616 62.300 0.279 0.000 1.024 367 V CB -0.512 31.411 31.823 0.167 0.000 0.648 367 V HN 0.251 nan 8.190 nan 0.000 0.447 368 D N -0.483 119.986 120.400 0.116 0.000 2.144 368 D HA -0.233 4.405 4.640 -0.003 0.000 0.199 368 D C 2.137 178.444 176.300 0.012 0.000 0.984 368 D CA 1.488 55.572 54.000 0.142 0.000 0.834 368 D CB -0.066 40.857 40.800 0.205 0.000 0.955 368 D HN 0.420 nan 8.370 nan 0.000 0.465 369 Q N -0.545 119.260 119.800 0.007 0.000 2.050 369 Q HA -0.133 4.205 4.340 -0.003 0.000 0.202 369 Q C 2.000 177.881 176.000 -0.198 0.000 0.980 369 Q CA 1.566 57.346 55.803 -0.038 0.000 0.840 369 Q CB -0.467 28.272 28.738 0.002 0.000 0.898 369 Q HN 0.344 nan 8.270 nan 0.000 0.424 370 M N 0.234 119.632 119.600 -0.336 0.000 2.117 370 M HA -0.105 4.373 4.480 -0.003 0.000 0.262 370 M C 1.443 177.504 176.300 -0.398 0.000 1.065 370 M CA 1.648 56.641 55.300 -0.511 0.000 1.114 370 M CB -0.499 31.468 32.600 -1.055 0.000 1.361 370 M HN 0.251 nan 8.290 nan 0.000 0.408 371 N N 0.140 118.573 118.700 -0.445 0.000 2.149 371 N HA -0.170 4.568 4.740 -0.003 0.000 0.188 371 N C 1.600 176.872 175.510 -0.395 0.000 1.019 371 N CA 1.428 54.114 53.050 -0.605 0.000 0.857 371 N CB -0.169 37.483 38.487 -1.393 0.000 0.997 371 N HN 0.503 nan 8.380 nan 0.000 0.426 372 K N 0.567 120.823 120.400 -0.239 0.000 2.155 372 K HA 0.038 4.356 4.320 -0.003 0.000 0.203 372 K C 2.053 178.634 176.600 -0.033 0.000 1.052 372 K CA 0.521 56.798 56.287 -0.018 0.000 0.948 372 K CB 0.061 32.626 32.500 0.109 0.000 0.728 372 K HN 0.163 nan 8.250 nan 0.000 0.448 373 I N 0.449 120.827 120.570 -0.321 0.000 2.315 373 I HA -0.240 3.928 4.170 -0.003 0.000 0.248 373 I C 2.057 178.093 176.117 -0.135 0.000 1.117 373 I CA 0.863 61.806 61.300 -0.596 0.000 1.404 373 I CB -0.084 37.574 38.000 -0.569 0.000 1.071 373 I HN -0.087 nan 8.210 nan 0.000 0.419 374 V N 0.661 120.546 119.914 -0.048 0.000 2.427 374 V HA -0.254 3.864 4.120 -0.003 0.000 0.248 374 V C 2.305 178.445 176.094 0.076 0.000 1.051 374 V CA 1.739 64.084 62.300 0.075 0.000 1.048 374 V CB -0.649 31.212 31.823 0.065 0.000 0.666 374 V HN 0.432 nan 8.190 nan 0.000 0.456 375 E N -0.172 120.058 120.200 0.050 0.000 2.130 375 E HA -0.201 4.147 4.350 -0.003 0.000 0.196 375 E C 2.169 178.832 176.600 0.105 0.000 0.998 375 E CA 1.715 58.167 56.400 0.087 0.000 0.806 375 E CB -0.136 29.628 29.700 0.108 0.000 0.738 375 E HN 0.506 nan 8.360 nan 0.000 0.459 376 V N 0.452 120.450 119.914 0.140 0.000 2.500 376 V HA -0.096 4.022 4.120 -0.003 0.000 0.243 376 V C 1.933 178.085 176.094 0.096 0.000 1.039 376 V CA 1.029 63.415 62.300 0.142 0.000 1.053 376 V CB -0.035 31.951 31.823 0.272 0.000 0.695 376 V HN 0.206 nan 8.190 nan 0.000 0.463 377 L N -0.419 120.855 121.223 0.084 0.000 2.616 377 L HA 0.542 4.880 4.340 -0.003 0.000 0.229 377 L C 1.128 178.097 176.870 0.166 0.000 1.110 377 L CA 0.635 55.502 54.840 0.045 0.000 0.884 377 L CB -0.042 41.906 42.059 -0.185 0.000 1.115 377 L HN 0.519 nan 8.230 nan 0.000 0.481 378 G N 0.794 109.700 108.800 0.176 0.000 2.660 378 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.247 378 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.247 378 G C -0.455 174.556 174.900 0.184 0.000 1.328 378 G CA -0.915 44.284 45.100 0.165 0.000 0.884 378 G HN -0.108 nan 8.290 nan 0.000 0.531 379 I N 2.032 122.640 120.570 0.064 0.000 2.529 379 I HA 0.264 4.432 4.170 -0.003 0.000 0.284 379 I C -1.523 174.398 176.117 -0.326 0.000 1.082 379 I CA -1.424 59.808 61.300 -0.113 0.000 1.406 379 I CB 0.565 38.499 38.000 -0.110 0.000 1.405 379 I HN 0.244 nan 8.210 nan 0.000 0.548 380 P HA 0.209 nan 4.420 nan 0.000 0.272 380 P C -2.483 174.421 177.300 -0.660 0.000 1.223 380 P CA -1.091 61.297 63.100 -1.188 0.000 0.784 380 P CB -0.292 30.493 31.700 -1.525 0.000 0.923 381 P HA -0.076 nan 4.420 nan 0.000 0.264 381 P C 0.520 177.596 177.300 -0.374 0.000 1.183 381 P CA 0.502 63.427 63.100 -0.292 0.000 0.763 381 P CB 0.266 31.812 31.700 -0.257 0.000 0.807 382 A N 3.902 126.632 122.820 -0.150 0.000 1.972 382 A HA -0.235 4.083 4.320 -0.003 0.000 0.219 382 A C 1.994 179.550 177.584 -0.047 0.000 1.169 382 A CA 1.684 53.694 52.037 -0.044 0.000 0.635 382 A CB -1.550 17.561 19.000 0.184 0.000 0.810 382 A HN 0.815 nan 8.150 nan 0.000 0.446 383 H N -0.668 118.376 119.070 -0.044 0.000 2.352 383 H HA -0.086 4.476 4.556 0.010 0.000 0.299 383 H C 1.944 177.224 175.328 -0.081 0.000 1.097 383 H CA 1.653 57.682 56.048 -0.032 0.000 1.311 383 H CB -0.536 29.213 29.762 -0.022 0.000 1.377 383 H HN 0.477 nan 8.280 nan 0.000 0.504 384 I N 0.956 121.102 120.570 -0.707 0.000 2.233 384 I HA -0.221 3.947 4.170 -0.003 0.000 0.243 384 I C 2.713 178.586 176.117 -0.406 0.000 1.093 384 I CA 0.752 61.743 61.300 -0.514 0.000 1.380 384 I CB -0.121 37.512 38.000 -0.612 0.000 1.067 384 I HN 0.177 nan 8.210 nan 0.000 0.413 385 L N 0.200 121.077 121.223 -0.577 0.000 2.275 385 L HA -0.195 4.143 4.340 -0.003 0.000 0.215 385 L C 1.761 178.310 176.870 -0.535 0.000 1.119 385 L CA 0.867 55.221 54.840 -0.810 0.000 0.790 385 L CB -0.577 40.536 42.059 -1.577 0.000 0.919 385 L HN 0.270 nan 8.230 nan 0.000 0.443 386 D N -0.088 120.227 120.400 -0.141 0.000 2.269 386 D HA -0.138 4.500 4.640 -0.003 0.000 0.208 386 D C 1.797 178.143 176.300 0.077 0.000 0.963 386 D CA 1.017 55.117 54.000 0.166 0.000 0.864 386 D CB 0.144 41.067 40.800 0.204 0.000 0.936 386 D HN 0.490 nan 8.370 nan 0.000 0.505 387 Q N -0.352 119.437 119.800 -0.018 0.000 2.247 387 Q HA 0.316 4.654 4.340 -0.003 0.000 0.211 387 Q C 0.265 176.244 176.000 -0.035 0.000 0.861 387 Q CA -0.185 55.614 55.803 -0.006 0.000 0.949 387 Q CB 1.151 29.887 28.738 -0.004 0.000 1.115 387 Q HN 0.003 nan 8.270 nan 0.000 0.507 388 A N 2.355 125.121 122.820 -0.091 0.000 2.457 388 A HA 0.242 4.560 4.320 -0.003 0.000 0.298 388 A C -1.778 175.791 177.584 -0.026 0.000 1.288 388 A CA -1.202 50.785 52.037 -0.084 0.000 0.956 388 A CB 0.143 19.046 19.000 -0.161 0.000 1.135 388 A HN 0.001 nan 8.150 nan 0.000 0.535 389 P HA -0.184 nan 4.420 nan 0.000 0.217 389 P C 0.708 178.016 177.300 0.015 0.000 1.148 389 P CA 1.531 64.640 63.100 0.014 0.000 0.834 389 P CB 0.181 31.889 31.700 0.012 0.000 0.783 390 K N -1.673 118.739 120.400 0.020 0.000 2.399 390 K HA 0.354 4.672 4.320 -0.003 0.000 0.204 390 K C 1.663 178.268 176.600 0.008 0.000 1.023 390 K CA 0.132 56.417 56.287 -0.003 0.000 1.127 390 K CB 0.184 32.694 32.500 0.017 0.000 0.856 390 K HN -0.024 nan 8.250 nan 0.000 0.514 391 A N 2.197 125.041 122.820 0.041 0.000 1.903 391 A HA -0.230 4.088 4.320 -0.003 0.000 0.219 391 A C 1.928 179.599 177.584 0.145 0.000 1.191 391 A CA 1.449 53.525 52.037 0.064 0.000 0.638 391 A CB -0.387 18.466 19.000 -0.246 0.000 0.823 391 A HN 0.298 nan 8.150 nan 0.000 0.451 392 R N -0.647 119.929 120.500 0.126 0.000 2.369 392 R HA -0.029 4.309 4.340 -0.003 0.000 0.200 392 R C 1.855 178.105 176.300 -0.082 0.000 1.046 392 R CA 0.993 57.172 56.100 0.133 0.000 1.057 392 R CB -0.184 30.202 30.300 0.143 0.000 0.888 392 R HN 0.653 nan 8.270 nan 0.000 0.474 393 K N 0.068 120.274 120.400 -0.323 0.000 2.243 393 K HA -0.032 4.286 4.320 -0.003 0.000 0.201 393 K C 0.580 176.681 176.600 -0.832 0.000 1.051 393 K CA 0.999 56.883 56.287 -0.672 0.000 0.970 393 K CB 0.324 32.162 32.500 -1.103 0.000 0.755 393 K HN 0.063 nan 8.250 nan 0.000 0.465 394 F N -1.215 118.590 119.950 -0.242 0.000 2.667 394 F HA 0.317 4.842 4.527 -0.004 0.000 0.288 394 F C 0.269 175.645 175.800 -0.707 0.000 1.086 394 F CA -0.699 56.953 58.000 -0.580 0.000 1.297 394 F CB 0.323 38.734 39.000 -0.981 0.000 1.059 394 F HN -0.224 nan 8.300 nan 0.000 0.624 395 F N 0.696 120.758 119.950 0.187 0.000 2.598 395 F HA 0.523 5.050 4.527 -0.000 0.000 0.327 395 F C -0.223 175.782 175.800 0.343 0.000 1.057 395 F CA -1.573 56.570 58.000 0.239 0.000 0.957 395 F CB 1.224 40.351 39.000 0.212 0.000 1.278 395 F HN -0.165 nan 8.300 nan 0.000 0.484 396 E N 0.222 120.756 120.200 0.556 0.000 2.272 396 E HA 0.393 4.741 4.350 -0.003 0.000 0.269 396 E C -1.568 175.088 176.600 0.095 0.000 0.877 396 E CA -1.207 55.370 56.400 0.295 0.000 0.755 396 E CB 2.493 32.276 29.700 0.138 0.000 1.192 396 E HN 0.503 nan 8.360 nan 0.000 0.422 397 K N 4.326 124.519 120.400 -0.345 0.000 2.262 397 K HA 0.268 4.586 4.320 -0.003 0.000 0.282 397 K C -0.292 176.084 176.600 -0.373 0.000 1.066 397 K CA -0.497 55.320 56.287 -0.783 0.000 0.901 397 K CB 0.648 32.380 32.500 -1.281 0.000 1.089 397 K HN 0.538 nan 8.250 nan 0.000 0.476 398 L N 6.031 127.090 121.223 -0.273 0.000 2.472 398 L HA 0.147 4.485 4.340 -0.003 0.000 0.260 398 L C -0.923 175.849 176.870 -0.163 0.000 1.209 398 L CA -1.590 53.157 54.840 -0.155 0.000 0.817 398 L CB 0.434 42.438 42.059 -0.092 0.000 1.106 398 L HN 0.628 nan 8.230 nan 0.000 0.479 399 P HA -0.207 nan 4.420 nan 0.000 0.218 399 P C 0.452 177.696 177.300 -0.092 0.000 1.146 399 P CA 1.532 64.577 63.100 -0.093 0.000 0.820 399 P CB -0.138 31.525 31.700 -0.061 0.000 0.778 400 D N -2.404 117.942 120.400 -0.090 0.000 2.328 400 D HA 0.223 4.861 4.640 -0.003 0.000 0.226 400 D C 1.408 177.650 176.300 -0.097 0.000 1.066 400 D CA 0.401 54.356 54.000 -0.076 0.000 0.861 400 D CB -0.589 40.179 40.800 -0.052 0.000 0.912 400 D HN 0.221 nan 8.370 nan 0.000 0.521 401 G N 0.090 108.794 108.800 -0.159 0.000 2.199 401 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.254 401 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.254 401 G C 0.597 175.347 174.900 -0.251 0.000 0.982 401 G CA 0.566 45.543 45.100 -0.205 0.000 0.632 401 G HN 0.778 nan 8.290 nan 0.000 0.529 402 T N -2.197 112.247 114.554 -0.184 0.000 2.874 402 T HA 0.580 4.928 4.350 -0.003 0.000 0.281 402 T C -0.088 174.513 174.700 -0.165 0.000 0.994 402 T CA -0.385 61.658 62.100 -0.096 0.000 1.015 402 T CB 1.583 70.442 68.868 -0.015 0.000 1.028 402 T HN 0.410 nan 8.240 nan 0.000 0.523 403 W N 1.023 122.285 121.300 -0.063 0.000 2.606 403 W HA 0.648 5.306 4.660 -0.005 0.000 0.332 403 W C 0.204 176.710 176.519 -0.021 0.000 1.052 403 W CA -0.555 56.753 57.345 -0.062 0.000 1.223 403 W CB 1.514 30.863 29.460 -0.185 0.000 1.383 403 W HN 0.630 nan 8.180 nan 0.000 0.524 404 N N 0.878 119.782 118.700 0.341 0.000 2.697 404 N HA 0.508 5.246 4.740 -0.003 0.000 0.272 404 N C -0.371 175.396 175.510 0.428 0.000 1.381 404 N CA -0.797 52.423 53.050 0.284 0.000 0.797 404 N CB 1.296 39.885 38.487 0.169 0.000 1.523 404 N HN 0.186 nan 8.380 nan 0.000 0.518 405 L N 0.568 121.985 121.223 0.323 0.000 2.469 405 L HA 0.202 4.540 4.340 -0.003 0.000 0.172 405 L C 1.268 178.226 176.870 0.147 0.000 1.042 405 L CA 0.485 55.468 54.840 0.238 0.000 0.992 405 L CB 0.193 42.330 42.059 0.130 0.000 1.556 405 L HN 0.655 nan 8.230 nan 0.000 0.497 406 K N -0.663 119.773 120.400 0.061 0.000 2.618 406 K HA 0.043 4.361 4.320 -0.003 0.000 0.205 406 K C -0.515 176.118 176.600 0.055 0.000 1.445 406 K CA -0.262 56.056 56.287 0.052 0.000 1.034 406 K CB 0.322 32.832 32.500 0.017 0.000 1.209 406 K HN 0.461 nan 8.250 nan 0.000 0.627 415 Y N 3.122 123.435 120.300 0.021 0.000 2.511 415 Y HA 0.248 4.797 4.550 -0.002 0.000 0.347 415 Y C 0.774 176.692 175.900 0.030 0.000 1.257 415 Y CA 0.075 58.191 58.100 0.026 0.000 1.469 415 Y CB 0.428 38.905 38.460 0.028 0.000 1.353 415 Y HN -0.034 nan 8.280 nan 0.000 0.617 416 K N 2.857 123.394 120.400 0.227 0.000 2.185 416 K HA 0.270 4.588 4.320 -0.003 0.000 0.271 416 K C -2.506 174.169 176.600 0.125 0.000 1.013 416 K CA -1.793 54.576 56.287 0.136 0.000 0.943 416 K CB 0.038 32.603 32.500 0.109 0.000 0.998 416 K HN 0.308 nan 8.250 nan 0.000 0.468 417 P HA -0.038 nan 4.420 nan 0.000 0.264 417 P C -2.489 174.861 177.300 0.085 0.000 1.179 417 P CA -0.687 62.465 63.100 0.086 0.000 0.763 417 P CB -0.252 31.488 31.700 0.067 0.000 0.806 418 P HA -0.030 nan 4.420 nan 0.000 0.261 418 P C 1.065 178.413 177.300 0.080 0.000 1.183 418 P CA 1.703 64.857 63.100 0.090 0.000 0.761 418 P CB -0.035 31.723 31.700 0.097 0.000 0.785 419 G N 2.679 111.530 108.800 0.085 0.000 2.189 419 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.267 419 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.267 419 G C 1.007 175.942 174.900 0.060 0.000 0.975 419 G CA 0.846 45.990 45.100 0.074 0.000 0.644 419 G HN 0.590 nan 8.290 nan 0.000 0.537 420 T N -2.447 112.144 114.554 0.061 0.000 3.067 420 T HA 0.187 4.535 4.350 -0.003 0.000 0.261 420 T C 1.350 176.080 174.700 0.050 0.000 1.110 420 T CA 1.043 63.174 62.100 0.051 0.000 1.113 420 T CB 0.152 69.051 68.868 0.051 0.000 0.917 420 T HN 0.482 nan 8.240 nan 0.000 0.499 421 R N 2.060 122.596 120.500 0.060 0.000 3.701 421 R HA 0.159 4.497 4.340 -0.003 0.000 0.210 421 R C -0.501 175.828 176.300 0.048 0.000 1.598 421 R CA -0.523 55.610 56.100 0.055 0.000 1.427 421 R CB -0.062 30.280 30.300 0.069 0.000 1.339 421 R HN 0.049 nan 8.270 nan 0.000 0.720 422 K N 2.605 123.031 120.400 0.044 0.000 2.484 422 K HA -0.097 4.221 4.320 -0.003 0.000 0.280 422 K C 1.110 177.732 176.600 0.037 0.000 1.013 422 K CA 0.019 56.333 56.287 0.046 0.000 1.029 422 K CB 0.791 33.326 32.500 0.059 0.000 0.902 422 K HN 0.385 nan 8.250 nan 0.000 0.481 423 L N 3.478 124.713 121.223 0.019 0.000 2.191 423 L HA -0.179 4.159 4.340 -0.003 0.000 0.212 423 L C 2.198 179.065 176.870 -0.006 0.000 1.103 423 L CA 1.825 56.649 54.840 -0.027 0.000 0.769 423 L CB -0.674 41.342 42.059 -0.072 0.000 0.908 423 L HN 0.757 nan 8.230 nan 0.000 0.438 424 H N -0.367 118.670 119.070 -0.056 0.000 2.387 424 H HA -0.161 4.393 4.556 -0.004 0.000 0.299 424 H C 1.931 177.222 175.328 -0.063 0.000 1.099 424 H CA 2.541 58.558 56.048 -0.051 0.000 1.315 424 H CB -0.006 29.735 29.762 -0.034 0.000 1.380 424 H HN 0.565 nan 8.280 nan 0.000 0.513 425 N N -0.867 117.851 118.700 0.029 0.000 2.368 425 N HA 0.028 4.766 4.740 -0.003 0.000 0.176 425 N C 1.667 177.138 175.510 -0.064 0.000 1.021 425 N CA 0.770 53.804 53.050 -0.027 0.000 0.888 425 N CB 0.319 38.822 38.487 0.028 0.000 0.995 425 N HN 0.279 nan 8.380 nan 0.000 0.437 426 I N 1.155 121.693 120.570 -0.053 0.000 2.286 426 I HA -0.217 3.951 4.170 -0.003 0.000 0.248 426 I C 1.667 177.746 176.117 -0.064 0.000 1.115 426 I CA 1.162 62.426 61.300 -0.060 0.000 1.392 426 I CB -0.119 37.836 38.000 -0.076 0.000 1.065 426 I HN 0.169 nan 8.210 nan 0.000 0.418 427 L N 0.368 121.541 121.223 -0.083 0.000 2.492 427 L HA 0.138 4.476 4.340 -0.003 0.000 0.223 427 L C 1.458 178.164 176.870 -0.273 0.000 1.132 427 L CA 0.491 55.291 54.840 -0.067 0.000 0.850 427 L CB -0.607 41.447 42.059 -0.007 0.000 0.966 427 L HN 0.474 nan 8.230 nan 0.000 0.454 428 G N 0.283 108.913 108.800 -0.283 0.000 2.273 428 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.280 428 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.280 428 G C 0.830 175.402 174.900 -0.547 0.000 1.047 428 G CA 0.359 45.264 45.100 -0.326 0.000 0.869 428 G HN 0.121 nan 8.290 nan 0.000 0.502 429 V N -0.373 119.150 119.914 -0.652 0.000 2.277 429 V HA -0.240 3.878 4.120 -0.003 0.000 0.253 429 V C 2.205 178.098 176.094 -0.336 0.000 1.067 429 V CA 2.812 64.732 62.300 -0.633 0.000 1.047 429 V CB -0.278 31.114 31.823 -0.717 0.000 0.649 429 V HN 0.711 nan 8.190 nan 0.000 0.447 430 E N -0.829 119.220 120.200 -0.252 0.000 2.501 430 E HA 0.084 4.432 4.350 -0.003 0.000 0.200 430 E C 0.907 177.477 176.600 -0.050 0.000 1.016 430 E CA 0.609 56.970 56.400 -0.064 0.000 0.921 430 E CB 0.338 30.061 29.700 0.038 0.000 1.034 430 E HN 0.773 nan 8.360 nan 0.000 0.468 431 T N -2.720 111.772 114.554 -0.103 0.000 3.339 431 T HA 0.363 4.711 4.350 -0.003 0.000 0.292 431 T C 1.051 175.722 174.700 -0.049 0.000 1.012 431 T CA -0.079 61.985 62.100 -0.060 0.000 0.937 431 T CB 0.688 69.519 68.868 -0.062 0.000 1.164 431 T HN 0.129 nan 8.240 nan 0.000 0.509 432 G N 0.601 109.385 108.800 -0.026 0.000 2.225 432 G HA2 0.286 4.244 3.960 -0.003 0.000 0.264 432 G HA3 0.286 4.244 3.960 -0.003 0.000 0.264 432 G C 0.844 175.782 174.900 0.063 0.000 1.060 432 G CA 0.069 45.201 45.100 0.054 0.000 0.833 432 G HN 1.884 nan 8.290 nan 0.000 0.498 433 G N -1.084 107.657 108.800 -0.099 0.000 2.741 433 G HA2 0.095 4.053 3.960 -0.003 0.000 0.222 433 G HA3 0.095 4.053 3.960 -0.003 0.000 0.222 433 G C -1.847 173.018 174.900 -0.058 0.000 1.364 433 G CA -0.062 45.004 45.100 -0.058 0.000 0.866 433 G HN 0.953 nan 8.290 nan 0.000 0.555 434 P HA 0.345 nan 4.420 nan 0.000 0.262 434 P C 0.979 178.252 177.300 -0.044 0.000 1.199 434 P CA 2.012 65.081 63.100 -0.051 0.000 0.763 434 P CB 0.408 32.058 31.700 -0.083 0.000 0.790 435 G N 3.698 112.474 108.800 -0.041 0.000 2.187 435 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.261 435 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.261 435 G C 1.023 175.908 174.900 -0.026 0.000 1.000 435 G CA 0.631 45.712 45.100 -0.031 0.000 0.718 435 G HN 0.981 nan 8.290 nan 0.000 0.519 436 G N -0.794 107.991 108.800 -0.026 0.000 2.186 436 G HA2 -0.409 3.549 3.960 -0.003 0.000 0.266 436 G HA3 -0.409 3.549 3.960 -0.003 0.000 0.266 436 G C 1.080 175.977 174.900 -0.006 0.000 0.982 436 G CA 1.376 46.468 45.100 -0.013 0.000 0.670 436 G HN 0.996 nan 8.290 nan 0.000 0.533 437 R N -0.563 119.929 120.500 -0.013 0.000 2.357 437 R HA 0.088 4.426 4.340 -0.003 0.000 0.202 437 R C 1.864 178.146 176.300 -0.030 0.000 1.047 437 R CA 0.519 56.604 56.100 -0.025 0.000 1.034 437 R CB -0.036 30.242 30.300 -0.036 0.000 0.875 437 R HN 0.200 nan 8.270 nan 0.000 0.473 438 R N -0.135 120.369 120.500 0.007 0.000 2.437 438 R HA 0.235 4.573 4.340 -0.003 0.000 0.257 438 R C 0.054 176.350 176.300 -0.007 0.000 0.927 438 R CA -0.089 55.996 56.100 -0.026 0.000 1.078 438 R CB 0.625 31.024 30.300 0.166 0.000 1.161 438 R HN 0.012 nan 8.270 nan 0.000 0.529 439 A N 0.848 123.680 122.820 0.020 0.000 2.561 439 A HA 0.351 4.669 4.320 -0.003 0.000 0.251 439 A C 1.291 178.875 177.584 -0.001 0.000 1.062 439 A CA 1.307 53.361 52.037 0.028 0.000 0.761 439 A CB -0.415 18.594 19.000 0.015 0.000 0.986 439 A HN 0.572 nan 8.150 nan 0.000 0.510 440 G N 1.749 110.559 108.800 0.016 0.000 2.217 440 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.246 440 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.246 440 G C 0.103 174.985 174.900 -0.030 0.000 0.990 440 G CA 0.332 45.430 45.100 -0.003 0.000 0.627 440 G HN 0.855 nan 8.290 nan 0.000 0.522 441 E N 1.354 121.500 120.200 -0.091 0.000 2.384 441 E HA 0.367 4.715 4.350 -0.003 0.000 0.266 441 E C 0.767 177.352 176.600 -0.025 0.000 1.012 441 E CA 0.423 56.727 56.400 -0.160 0.000 0.901 441 E CB 1.075 30.466 29.700 -0.516 0.000 0.967 441 E HN 0.354 nan 8.360 nan 0.000 0.435 442 S N 1.933 117.632 115.700 -0.001 0.000 2.552 442 S HA 0.184 4.652 4.470 -0.003 0.000 0.289 442 S C 1.057 175.732 174.600 0.125 0.000 1.304 442 S CA 0.580 58.803 58.200 0.038 0.000 1.063 442 S CB 0.182 63.386 63.200 0.005 0.000 0.848 442 S HN 0.804 nan 8.310 nan 0.000 0.499 443 G N 3.875 112.711 108.800 0.060 0.000 2.143 443 G HA2 -0.213 3.746 3.960 -0.003 0.000 0.248 443 G HA3 -0.213 3.746 3.960 -0.003 0.000 0.248 443 G C -0.045 174.769 174.900 -0.144 0.000 0.991 443 G CA 0.683 45.763 45.100 -0.033 0.000 0.689 443 G HN 0.953 nan 8.290 nan 0.000 0.522 444 H N 0.209 119.185 119.070 -0.157 0.000 2.562 444 H HA 0.399 4.954 4.556 -0.003 0.000 0.249 444 H C 1.142 176.452 175.328 -0.029 0.000 1.195 444 H CA 0.248 56.159 56.048 -0.227 0.000 0.938 444 H CB 0.103 29.826 29.762 -0.066 0.000 1.891 444 H HN 0.513 nan 8.280 nan 0.000 0.595 445 T N -2.913 111.672 114.554 0.050 0.000 2.828 445 T HA 0.100 4.448 4.350 -0.003 0.000 0.290 445 T C 1.723 176.531 174.700 0.179 0.000 1.019 445 T CA -0.505 61.660 62.100 0.108 0.000 1.031 445 T CB 1.078 69.979 68.868 0.054 0.000 1.001 445 T HN 0.013 nan 8.240 nan 0.000 0.531 446 V N 1.894 121.914 119.914 0.178 0.000 2.469 446 V HA -0.126 3.992 4.120 -0.003 0.000 0.251 446 V C 3.043 179.234 176.094 0.162 0.000 1.064 446 V CA 2.250 64.664 62.300 0.189 0.000 1.066 446 V CB -1.663 30.233 31.823 0.123 0.000 0.667 446 V HN 1.072 nan 8.190 nan 0.000 0.461 447 A N -0.206 122.678 122.820 0.107 0.000 1.877 447 A HA -0.240 4.078 4.320 -0.003 0.000 0.216 447 A C 2.060 179.695 177.584 0.086 0.000 1.186 447 A CA 1.915 54.002 52.037 0.083 0.000 0.620 447 A CB -0.581 18.450 19.000 0.050 0.000 0.822 447 A HN 0.542 nan 8.150 nan 0.000 0.443 448 D N -1.260 119.166 120.400 0.044 0.000 2.097 448 D HA -0.166 4.472 4.640 -0.003 0.000 0.195 448 D C 1.682 178.009 176.300 0.045 0.000 0.989 448 D CA 1.458 55.452 54.000 -0.009 0.000 0.827 448 D CB -0.374 40.323 40.800 -0.171 0.000 0.966 448 D HN 0.549 nan 8.370 nan 0.000 0.456 449 Y N 0.986 121.319 120.300 0.055 0.000 2.274 449 Y HA -0.055 4.493 4.550 -0.004 0.000 0.290 449 Y C 2.459 178.410 175.900 0.085 0.000 1.145 449 Y CA 0.461 58.603 58.100 0.071 0.000 1.203 449 Y CB -0.378 38.097 38.460 0.026 0.000 0.984 449 Y HN -0.039 nan 8.280 nan 0.000 0.533 450 L N -0.528 120.832 121.223 0.228 0.000 2.109 450 L HA -0.204 4.134 4.340 -0.003 0.000 0.207 450 L C 2.170 179.121 176.870 0.136 0.000 1.086 450 L CA 1.300 56.236 54.840 0.160 0.000 0.760 450 L CB -0.348 41.791 42.059 0.135 0.000 0.910 450 L HN 0.126 nan 8.230 nan 0.000 0.437 451 K N -0.702 119.799 120.400 0.168 0.000 2.097 451 K HA -0.178 4.140 4.320 -0.003 0.000 0.205 451 K C 2.036 178.733 176.600 0.161 0.000 1.050 451 K CA 1.230 57.652 56.287 0.225 0.000 0.938 451 K CB -0.202 32.461 32.500 0.272 0.000 0.718 451 K HN 0.090 nan 8.250 nan 0.000 0.442 452 F N 2.661 122.524 119.950 -0.145 0.000 2.146 452 F HA -0.101 4.425 4.527 -0.002 0.000 0.298 452 F C 2.204 177.784 175.800 -0.366 0.000 1.096 452 F CA 1.316 58.975 58.000 -0.568 0.000 1.275 452 F CB -0.074 38.652 39.000 -0.458 0.000 1.008 452 F HN -0.181 nan 8.300 nan 0.000 0.480 453 K N 0.068 120.338 120.400 -0.216 0.000 2.057 453 K HA -0.243 4.075 4.320 -0.003 0.000 0.207 453 K C 1.925 178.373 176.600 -0.253 0.000 1.049 453 K CA 1.961 58.089 56.287 -0.264 0.000 0.931 453 K CB -0.491 31.978 32.500 -0.052 0.000 0.714 453 K HN 0.303 nan 8.250 nan 0.000 0.440 454 D N 0.310 120.635 120.400 -0.125 0.000 2.117 454 D HA -0.186 4.452 4.640 -0.003 0.000 0.197 454 D C 1.914 178.105 176.300 -0.181 0.000 0.987 454 D CA 0.838 54.805 54.000 -0.055 0.000 0.829 454 D CB 0.009 40.883 40.800 0.123 0.000 0.961 454 D HN 0.163 nan 8.370 nan 0.000 0.460 455 L N 0.244 121.189 121.223 -0.464 0.000 2.046 455 L HA -0.083 4.255 4.340 -0.003 0.000 0.208 455 L C 1.958 178.513 176.870 -0.525 0.000 1.077 455 L CA 1.377 55.755 54.840 -0.769 0.000 0.747 455 L CB -0.483 40.831 42.059 -1.242 0.000 0.896 455 L HN 0.144 nan 8.230 nan 0.000 0.432 456 I N -0.578 119.624 120.570 -0.614 0.000 2.286 456 I HA -0.271 3.897 4.170 -0.003 0.000 0.248 456 I C 2.500 178.406 176.117 -0.350 0.000 1.115 456 I CA 1.331 62.310 61.300 -0.535 0.000 1.392 456 I CB -1.130 36.450 38.000 -0.699 0.000 1.065 456 I HN 0.311 nan 8.210 nan 0.000 0.418 457 L N 0.001 121.055 121.223 -0.281 0.000 2.201 457 L HA -0.129 4.209 4.340 -0.003 0.000 0.212 457 L C 2.569 179.368 176.870 -0.117 0.000 1.105 457 L CA 0.730 55.466 54.840 -0.175 0.000 0.775 457 L CB -0.435 41.553 42.059 -0.120 0.000 0.913 457 L HN 0.176 nan 8.230 nan 0.000 0.440 458 R N -0.368 120.060 120.500 -0.120 0.000 2.193 458 R HA 0.038 4.376 4.340 -0.003 0.000 0.213 458 R C 1.919 178.200 176.300 -0.032 0.000 1.055 458 R CA 0.888 56.958 56.100 -0.051 0.000 0.995 458 R CB -0.190 30.090 30.300 -0.033 0.000 0.893 458 R HN 0.440 nan 8.270 nan 0.000 0.459 459 M N -0.182 119.362 119.600 -0.093 0.000 2.476 459 M HA 0.088 4.566 4.480 -0.003 0.000 0.262 459 M C 1.251 177.532 176.300 -0.031 0.000 1.111 459 M CA 0.824 56.092 55.300 -0.052 0.000 1.127 459 M CB 0.270 32.796 32.600 -0.123 0.000 1.376 459 M HN -0.085 nan 8.290 nan 0.000 0.465 460 L N 0.372 121.516 121.223 -0.132 0.000 2.783 460 L HA 0.149 4.487 4.340 -0.003 0.000 0.236 460 L C 0.197 177.134 176.870 0.112 0.000 1.225 460 L CA -0.426 54.308 54.840 -0.177 0.000 1.026 460 L CB -0.460 41.327 42.059 -0.452 0.000 1.314 460 L HN 0.084 nan 8.230 nan 0.000 0.489 461 D N -0.299 120.182 120.400 0.135 0.000 2.450 461 D HA -0.116 4.522 4.640 -0.003 0.000 0.247 461 D C 0.892 177.308 176.300 0.193 0.000 1.162 461 D CA 0.289 54.363 54.000 0.124 0.000 0.879 461 D CB 0.835 41.706 40.800 0.119 0.000 1.163 461 D HN 0.056 nan 8.370 nan 0.000 0.472 462 Y N 1.622 121.995 120.300 0.122 0.000 2.207 462 Y HA -0.153 4.393 4.550 -0.006 0.000 0.287 462 Y C 1.297 177.171 175.900 -0.043 0.000 1.156 462 Y CA 0.965 59.063 58.100 -0.003 0.000 1.182 462 Y CB -0.097 38.317 38.460 -0.077 0.000 0.979 462 Y HN 0.408 nan 8.280 nan 0.000 0.521 463 D N 1.069 121.577 120.400 0.180 0.000 2.336 463 D HA 0.038 4.676 4.640 -0.003 0.000 0.249 463 D C -1.809 174.560 176.300 0.115 0.000 1.213 463 D CA -1.914 52.160 54.000 0.122 0.000 0.870 463 D CB 1.328 42.227 40.800 0.164 0.000 1.076 463 D HN 0.090 nan 8.370 nan 0.000 0.483 464 P HA -0.103 nan 4.420 nan 0.000 0.226 464 P C 0.924 178.283 177.300 0.098 0.000 1.153 464 P CA 0.586 63.743 63.100 0.094 0.000 0.777 464 P CB 0.648 32.391 31.700 0.072 0.000 0.794 465 K N 0.060 120.517 120.400 0.094 0.000 2.228 465 K HA -0.016 4.302 4.320 -0.003 0.000 0.202 465 K C 1.786 178.441 176.600 0.092 0.000 1.051 465 K CA 1.566 57.905 56.287 0.087 0.000 0.960 465 K CB -0.845 31.702 32.500 0.077 0.000 0.743 465 K HN 0.238 nan 8.250 nan 0.000 0.458 466 T N -2.897 111.717 114.554 0.100 0.000 3.085 466 T HA 0.227 4.575 4.350 -0.003 0.000 0.264 466 T C 0.486 175.248 174.700 0.103 0.000 1.019 466 T CA -0.588 61.568 62.100 0.093 0.000 0.910 466 T CB 0.070 68.987 68.868 0.081 0.000 1.059 466 T HN -0.068 nan 8.240 nan 0.000 0.542 467 R N 1.471 122.042 120.500 0.119 0.000 2.537 467 R HA 0.373 4.711 4.340 -0.003 0.000 0.280 467 R C 0.237 176.616 176.300 0.132 0.000 1.058 467 R CA -0.566 55.611 56.100 0.128 0.000 1.057 467 R CB 0.194 30.587 30.300 0.155 0.000 0.973 467 R HN 0.497 nan 8.270 nan 0.000 0.438 468 I N 3.456 124.098 120.570 0.121 0.000 2.880 468 I HA -0.138 4.030 4.170 -0.003 0.000 0.296 468 I C -0.102 176.124 176.117 0.181 0.000 1.220 468 I CA 0.783 62.176 61.300 0.155 0.000 1.435 468 I CB 0.485 38.558 38.000 0.121 0.000 1.339 468 I HN 0.674 nan 8.210 nan 0.000 0.583 469 Q N 7.445 127.396 119.800 0.252 0.000 2.215 469 Q HA 0.292 4.631 4.340 -0.003 0.000 0.256 469 Q C -1.823 174.284 176.000 0.178 0.000 0.972 469 Q CA -1.616 54.311 55.803 0.206 0.000 0.889 469 Q CB 1.208 30.075 28.738 0.214 0.000 1.281 469 Q HN 0.470 nan 8.270 nan 0.000 0.456 470 P HA -0.294 nan 4.420 nan 0.000 0.216 470 P C 0.912 178.265 177.300 0.088 0.000 1.167 470 P CA 1.543 64.710 63.100 0.111 0.000 0.914 470 P CB -0.094 31.666 31.700 0.100 0.000 0.793 471 Y N -1.120 119.127 120.300 -0.088 0.000 2.102 471 Y HA -0.305 4.242 4.550 -0.004 0.000 0.280 471 Y C 2.218 178.018 175.900 -0.167 0.000 1.178 471 Y CA 1.767 59.746 58.100 -0.202 0.000 1.146 471 Y CB -1.151 37.052 38.460 -0.427 0.000 0.968 471 Y HN -0.032 nan 8.280 nan 0.000 0.504 472 Y N -0.714 119.636 120.300 0.084 0.000 2.263 472 Y HA 0.013 4.560 4.550 -0.006 0.000 0.292 472 Y C 2.619 178.559 175.900 0.067 0.000 1.130 472 Y CA 0.670 58.787 58.100 0.027 0.000 1.179 472 Y CB -1.303 37.235 38.460 0.131 0.000 0.998 472 Y HN 0.212 nan 8.280 nan 0.000 0.532 473 A N 0.151 123.115 122.820 0.240 0.000 1.940 473 A HA -0.154 4.164 4.320 -0.003 0.000 0.219 473 A C 2.245 180.059 177.584 0.383 0.000 1.176 473 A CA 1.423 53.608 52.037 0.246 0.000 0.631 473 A CB -1.094 18.029 19.000 0.204 0.000 0.814 473 A HN 0.480 nan 8.150 nan 0.000 0.446 474 L N -0.580 120.802 121.223 0.264 0.000 2.191 474 L HA -0.213 4.125 4.340 -0.003 0.000 0.212 474 L C 2.441 179.486 176.870 0.291 0.000 1.103 474 L CA 1.283 56.279 54.840 0.260 0.000 0.769 474 L CB -0.381 41.661 42.059 -0.028 0.000 0.908 474 L HN 0.562 nan 8.230 nan 0.000 0.438 475 Q N -1.657 118.225 119.800 0.137 0.000 2.403 475 Q HA -0.007 4.331 4.340 -0.003 0.000 0.203 475 Q C 0.627 176.728 176.000 0.169 0.000 0.932 475 Q CA -0.135 55.731 55.803 0.105 0.000 0.945 475 Q CB -0.019 28.726 28.738 0.010 0.000 1.045 475 Q HN 0.469 nan 8.270 nan 0.000 0.511 476 H N 1.622 120.765 119.070 0.121 0.000 2.913 476 H HA -0.048 4.505 4.556 -0.005 0.000 0.365 476 H C 1.292 176.629 175.328 0.014 0.000 1.155 476 H CA 1.153 57.218 56.048 0.028 0.000 1.417 476 H CB 1.274 30.998 29.762 -0.064 0.000 1.386 476 H HN 0.183 nan 8.280 nan 0.000 0.614 477 S N 4.376 119.798 115.700 -0.463 0.000 2.353 477 S HA -0.251 4.217 4.470 -0.003 0.000 0.222 477 S C 2.185 176.812 174.600 0.045 0.000 1.035 477 S CA 1.408 59.497 58.200 -0.185 0.000 1.025 477 S CB -0.873 62.173 63.200 -0.257 0.000 0.902 477 S HN 0.694 nan 8.310 nan 0.000 0.440 478 F N 1.920 121.886 119.950 0.028 0.000 2.158 478 F HA -0.074 4.451 4.527 -0.003 0.000 0.299 478 F C 0.550 176.288 175.800 -0.103 0.000 1.060 478 F CA 0.796 58.751 58.000 -0.076 0.000 1.284 478 F CB -0.547 38.324 39.000 -0.215 0.000 1.035 478 F HN 0.179 nan 8.300 nan 0.000 0.496 479 F N 0.000 120.012 119.950 0.103 0.000 2.286 479 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 479 F CA 0.000 57.963 58.000 -0.062 0.000 1.383 479 F CB 0.000 39.021 39.000 0.034 0.000 1.145 479 F HN 0.000 nan 8.300 nan 0.000 0.574