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 1b04_1_A DATA FIRST_RESID 2 DATA SEQUENCE DRQQAERRAA ELRELLNRYG YEYYVLDRPS VPDAEYDRLM QELIAIEEQY DATA SEQUENCE PELKTSDSPT QRIGGPPLEA FRKVAHRVPM MSLANAFGEG DLRDFDRRVR DATA SEQUENCE QEVGEAAYVC ELAIDGLAVS VRYEDGYFVQ GATRGDGTTG EDITENLKTI DATA SEQUENCE RSLPLRLKEP VSLEARGEAF MPKASFLRLN EERKARXXEL FANPRNAAAG DATA SEQUENCE SLRQLDPKVA ASRQLDLFVY GLADAEALGI ASHSEALDYL QALGFKVNPE DATA SEQUENCE RRRCANIDEV IAFVSEWHDK RPQLPYEIDG IVIKVDSFAQ QRALGATAKS DATA SEQUENCE PRWAIAYKFP AE 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.299 176.300 -0.002 0.000 2.045 2 D CA 0.000 54.064 54.000 0.107 0.000 0.868 2 D CB 0.000 40.928 40.800 0.214 0.000 0.688 3 R N 0.839 121.310 120.500 -0.048 0.000 2.154 3 R HA -0.139 4.200 4.340 -0.001 0.000 0.248 3 R C 1.837 177.948 176.300 -0.315 0.000 1.155 3 R CA 2.096 57.916 56.100 -0.466 0.000 0.979 3 R CB 0.008 30.175 30.300 -0.223 0.000 0.869 3 R HN 0.347 nan 8.270 nan 0.000 0.452 4 Q N -0.933 118.780 119.800 -0.146 0.000 2.137 4 Q HA -0.167 4.172 4.340 -0.001 0.000 0.198 4 Q C 1.904 177.845 176.000 -0.098 0.000 0.960 4 Q CA 1.239 56.978 55.803 -0.106 0.000 0.847 4 Q CB 0.089 28.794 28.738 -0.055 0.000 0.915 4 Q HN 0.245 nan 8.270 nan 0.000 0.448 5 Q N 0.714 120.466 119.800 -0.080 0.000 2.331 5 Q HA 0.040 4.379 4.340 -0.001 0.000 0.203 5 Q C 1.671 177.633 176.000 -0.064 0.000 0.944 5 Q CA 1.124 56.898 55.803 -0.049 0.000 0.892 5 Q CB -0.123 28.607 28.738 -0.012 0.000 0.983 5 Q HN 0.297 nan 8.270 nan 0.000 0.482 6 A N 0.963 123.701 122.820 -0.138 0.000 1.851 6 A HA -0.232 4.087 4.320 -0.001 0.000 0.216 6 A C 1.942 179.455 177.584 -0.118 0.000 1.195 6 A CA 1.703 53.650 52.037 -0.150 0.000 0.622 6 A CB -0.691 18.010 19.000 -0.498 0.000 0.831 6 A HN 0.552 nan 8.150 nan 0.000 0.444 7 E N -0.764 119.338 120.200 -0.165 0.000 2.065 7 E HA -0.301 4.049 4.350 -0.001 0.000 0.201 7 E C 2.288 178.856 176.600 -0.053 0.000 1.016 7 E CA 1.634 57.974 56.400 -0.100 0.000 0.818 7 E CB -0.298 29.344 29.700 -0.097 0.000 0.749 7 E HN 0.615 nan 8.360 nan 0.000 0.453 8 R N 1.180 121.650 120.500 -0.050 0.000 2.103 8 R HA -0.244 4.095 4.340 -0.001 0.000 0.234 8 R C 2.495 178.785 176.300 -0.015 0.000 1.132 8 R CA 2.329 58.413 56.100 -0.028 0.000 0.925 8 R CB -0.250 30.035 30.300 -0.024 0.000 0.842 8 R HN -0.021 nan 8.270 nan 0.000 0.430 9 R N 0.071 120.564 120.500 -0.011 0.000 2.096 9 R HA -0.064 4.275 4.340 -0.001 0.000 0.235 9 R C 2.021 178.325 176.300 0.007 0.000 1.127 9 R CA 1.765 57.867 56.100 0.004 0.000 0.968 9 R CB -0.517 29.790 30.300 0.012 0.000 0.861 9 R HN 0.394 nan 8.270 nan 0.000 0.440 10 A N 0.392 123.214 122.820 0.003 0.000 1.969 10 A HA -0.001 4.318 4.320 -0.001 0.000 0.218 10 A C 2.378 179.969 177.584 0.011 0.000 1.169 10 A CA 1.484 53.529 52.037 0.013 0.000 0.635 10 A CB -0.856 18.154 19.000 0.016 0.000 0.810 10 A HN 0.544 nan 8.150 nan 0.000 0.445 11 A N 0.052 122.875 122.820 0.004 0.000 1.898 11 A HA -0.156 4.164 4.320 -0.001 0.000 0.216 11 A C 1.906 179.491 177.584 0.002 0.000 1.181 11 A CA 1.547 53.587 52.037 0.005 0.000 0.620 11 A CB -0.520 18.480 19.000 -0.001 0.000 0.819 11 A HN 0.629 nan 8.150 nan 0.000 0.442 12 E N -0.472 119.728 120.200 0.001 0.000 2.058 12 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 12 E C 1.884 178.484 176.600 0.001 0.000 0.997 12 E CA 1.173 57.573 56.400 -0.000 0.000 0.801 12 E CB -0.326 29.378 29.700 0.007 0.000 0.746 12 E HN 0.384 nan 8.360 nan 0.000 0.450 13 L N 1.279 122.509 121.223 0.011 0.000 1.990 13 L HA -0.221 4.118 4.340 -0.001 0.000 0.213 13 L C 2.335 179.213 176.870 0.013 0.000 1.072 13 L CA 1.723 56.573 54.840 0.017 0.000 0.755 13 L CB -0.782 41.287 42.059 0.016 0.000 0.889 13 L HN 0.065 nan 8.230 nan 0.000 0.432 14 R N -0.615 119.894 120.500 0.015 0.000 2.080 14 R HA -0.224 4.115 4.340 -0.001 0.000 0.236 14 R C 2.146 178.448 176.300 0.002 0.000 1.137 14 R CA 1.726 57.839 56.100 0.021 0.000 0.943 14 R CB -0.454 29.865 30.300 0.032 0.000 0.846 14 R HN 0.608 nan 8.270 nan 0.000 0.431 15 E N 1.180 121.369 120.200 -0.019 0.000 2.031 15 E HA -0.221 4.128 4.350 -0.001 0.000 0.193 15 E C 2.073 178.612 176.600 -0.102 0.000 0.994 15 E CA 1.253 57.620 56.400 -0.055 0.000 0.800 15 E CB -0.269 29.396 29.700 -0.059 0.000 0.752 15 E HN 0.275 nan 8.360 nan 0.000 0.447 16 L N 0.615 121.771 121.223 -0.112 0.000 1.970 16 L HA -0.219 4.121 4.340 -0.001 0.000 0.212 16 L C 2.888 179.661 176.870 -0.161 0.000 1.071 16 L CA 1.273 55.961 54.840 -0.253 0.000 0.751 16 L CB -0.501 41.528 42.059 -0.050 0.000 0.889 16 L HN 0.239 nan 8.230 nan 0.000 0.432 17 L N -0.369 120.893 121.223 0.065 0.000 2.043 17 L HA -0.273 4.066 4.340 -0.001 0.000 0.212 17 L C 2.447 179.453 176.870 0.226 0.000 1.075 17 L CA 1.168 56.123 54.840 0.192 0.000 0.752 17 L CB -0.712 41.377 42.059 0.051 0.000 0.891 17 L HN 0.370 nan 8.230 nan 0.000 0.432 18 N N -0.092 118.662 118.700 0.090 0.000 2.058 18 N HA -0.188 4.551 4.740 -0.001 0.000 0.191 18 N C 1.880 177.423 175.510 0.056 0.000 1.037 18 N CA 1.229 54.324 53.050 0.075 0.000 0.848 18 N CB -0.243 38.247 38.487 0.005 0.000 1.021 18 N HN 0.207 nan 8.380 nan 0.000 0.422 19 R N -0.079 120.379 120.500 -0.070 0.000 2.127 19 R HA -0.161 4.178 4.340 -0.001 0.000 0.228 19 R C 2.051 178.354 176.300 0.006 0.000 1.125 19 R CA 1.775 57.802 56.100 -0.121 0.000 0.904 19 R CB -0.547 29.540 30.300 -0.355 0.000 0.831 19 R HN 0.248 nan 8.270 nan 0.000 0.431 20 Y N -0.421 119.930 120.300 0.084 0.000 2.283 20 Y HA -0.147 4.403 4.550 -0.001 0.000 0.285 20 Y C 2.298 178.120 175.900 -0.130 0.000 1.176 20 Y CA 1.316 59.402 58.100 -0.022 0.000 1.229 20 Y CB -1.140 37.447 38.460 0.212 0.000 0.975 20 Y HN 0.337 nan 8.280 nan 0.000 0.537 21 G N -1.856 107.135 108.800 0.319 0.000 2.448 21 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.218 21 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.218 21 G C 1.529 176.570 174.900 0.236 0.000 1.135 21 G CA 0.547 45.875 45.100 0.381 0.000 0.784 21 G HN 0.464 nan 8.290 nan 0.000 0.543 22 Y N 1.749 122.074 120.300 0.042 0.000 2.114 22 Y HA -0.099 4.451 4.550 -0.001 0.000 0.284 22 Y C 2.703 178.560 175.900 -0.072 0.000 1.143 22 Y CA 2.166 60.259 58.100 -0.010 0.000 1.135 22 Y CB -0.125 38.305 38.460 -0.050 0.000 0.980 22 Y HN 0.378 nan 8.280 nan 0.000 0.499 23 E N -1.136 118.910 120.200 -0.257 0.000 2.072 23 E HA -0.192 4.157 4.350 -0.001 0.000 0.191 23 E C 1.785 178.101 176.600 -0.474 0.000 0.985 23 E CA 1.581 57.752 56.400 -0.381 0.000 0.801 23 E CB -0.431 29.112 29.700 -0.262 0.000 0.750 23 E HN 0.508 nan 8.360 nan 0.000 0.452 24 Y N -0.129 120.010 120.300 -0.268 0.000 2.090 24 Y HA -0.183 4.367 4.550 -0.001 0.000 0.274 24 Y C 2.245 177.844 175.900 -0.501 0.000 1.110 24 Y CA 1.033 58.827 58.100 -0.510 0.000 1.092 24 Y CB -1.225 36.646 38.460 -0.982 0.000 0.992 24 Y HN 0.040 nan 8.280 nan 0.000 0.479 25 Y N -0.536 119.766 120.300 0.004 0.000 2.256 25 Y HA -0.164 4.386 4.550 -0.001 0.000 0.288 25 Y C 2.304 178.146 175.900 -0.097 0.000 1.155 25 Y CA 1.245 59.322 58.100 -0.039 0.000 1.203 25 Y CB -0.924 37.526 38.460 -0.017 0.000 0.980 25 Y HN -0.054 nan 8.280 nan 0.000 0.530 26 V N -1.305 118.543 119.914 -0.109 0.000 2.599 26 V HA -0.076 4.043 4.120 -0.001 0.000 0.237 26 V C 1.895 177.842 176.094 -0.245 0.000 1.081 26 V CA 0.727 62.903 62.300 -0.207 0.000 1.107 26 V CB -0.527 31.036 31.823 -0.433 0.000 0.808 26 V HN 0.201 nan 8.190 nan 0.000 0.486 27 L N -0.177 120.805 121.223 -0.401 0.000 2.418 27 L HA 0.116 4.456 4.340 -0.001 0.000 0.218 27 L C 0.387 177.190 176.870 -0.111 0.000 1.125 27 L CA 0.461 55.163 54.840 -0.230 0.000 0.835 27 L CB -0.403 41.509 42.059 -0.245 0.000 0.953 27 L HN 0.360 nan 8.230 nan 0.000 0.454 28 D N 0.840 121.169 120.400 -0.117 0.000 2.800 28 D HA -0.164 4.475 4.640 -0.001 0.000 0.232 28 D C 0.088 176.365 176.300 -0.039 0.000 1.137 28 D CA 0.644 54.609 54.000 -0.058 0.000 0.718 28 D CB -0.776 40.022 40.800 -0.004 0.000 1.084 28 D HN 0.365 nan 8.370 nan 0.000 0.432 29 R N 0.326 120.790 120.500 -0.060 0.000 2.429 29 R HA 0.216 4.555 4.340 -0.001 0.000 0.302 29 R C -1.799 174.547 176.300 0.077 0.000 1.268 29 R CA -1.086 55.003 56.100 -0.019 0.000 1.090 29 R CB 0.545 30.809 30.300 -0.060 0.000 1.102 29 R HN 0.058 nan 8.270 nan 0.000 0.522 30 P HA -0.341 nan 4.420 nan 0.000 0.298 30 P C -0.065 177.223 177.300 -0.021 0.000 1.942 30 P CA 1.712 64.818 63.100 0.010 0.000 1.745 30 P CB -0.140 31.557 31.700 -0.005 0.000 0.284 31 S N -7.317 108.202 115.700 -0.302 0.000 4.687 31 S HA 0.118 4.587 4.470 -0.001 0.000 0.039 31 S C 0.141 174.432 174.600 -0.515 0.000 0.861 31 S CA 0.028 57.775 58.200 -0.754 0.000 0.899 31 S CB -2.143 60.669 63.200 -0.647 0.000 0.359 31 S HN 0.486 nan 8.310 nan 0.000 0.802 32 V N -1.727 117.976 119.914 -0.352 0.000 4.410 32 V HA 0.641 4.761 4.120 -0.001 0.000 0.268 32 V C -2.304 173.661 176.094 -0.214 0.000 1.081 32 V CA -1.886 60.290 62.300 -0.208 0.000 0.733 32 V CB -1.597 30.148 31.823 -0.130 0.000 1.170 32 V HN 0.081 nan 8.190 nan 0.000 0.374 33 P HA 0.006 nan 4.420 nan 0.000 0.245 33 P C -0.620 176.588 177.300 -0.154 0.000 1.123 33 P CA 1.189 64.226 63.100 -0.106 0.000 0.853 33 P CB -0.344 31.318 31.700 -0.063 0.000 0.786 34 D N 2.162 122.458 120.400 -0.173 0.000 2.538 34 D HA 0.228 4.868 4.640 -0.001 0.000 0.231 34 D C 1.552 177.843 176.300 -0.015 0.000 1.229 34 D CA -0.238 53.629 54.000 -0.222 0.000 0.828 34 D CB 0.249 40.841 40.800 -0.345 0.000 1.035 34 D HN 0.159 nan 8.370 nan 0.000 0.495 35 A N 0.854 123.666 122.820 -0.014 0.000 1.885 35 A HA -0.265 4.054 4.320 -0.001 0.000 0.215 35 A C 1.983 179.585 177.584 0.030 0.000 1.255 35 A CA 1.467 53.511 52.037 0.012 0.000 0.692 35 A CB -0.577 18.420 19.000 -0.005 0.000 0.842 35 A HN 0.256 nan 8.150 nan 0.000 0.465 36 E N -1.595 118.611 120.200 0.010 0.000 2.172 36 E HA -0.319 4.031 4.350 -0.001 0.000 0.213 36 E C 1.786 178.396 176.600 0.017 0.000 1.051 36 E CA 2.268 58.666 56.400 -0.003 0.000 0.860 36 E CB -0.606 29.064 29.700 -0.050 0.000 0.755 36 E HN 0.760 nan 8.360 nan 0.000 0.462 37 Y N 2.163 122.429 120.300 -0.057 0.000 2.040 37 Y HA -0.274 4.275 4.550 -0.001 0.000 0.275 37 Y C 2.071 178.012 175.900 0.069 0.000 1.171 37 Y CA 2.361 60.487 58.100 0.043 0.000 1.123 37 Y CB -0.285 38.245 38.460 0.117 0.000 0.963 37 Y HN 0.017 nan 8.280 nan 0.000 0.493 38 D N -0.263 120.212 120.400 0.126 0.000 2.149 38 D HA -0.210 4.430 4.640 -0.001 0.000 0.198 38 D C 2.294 178.586 176.300 -0.015 0.000 0.990 38 D CA 1.373 55.407 54.000 0.055 0.000 0.839 38 D CB -0.376 40.480 40.800 0.093 0.000 0.948 38 D HN 0.409 nan 8.370 nan 0.000 0.460 39 R N 0.752 121.248 120.500 -0.007 0.000 2.073 39 R HA -0.093 4.246 4.340 -0.001 0.000 0.234 39 R C 2.586 178.871 176.300 -0.024 0.000 1.134 39 R CA 0.733 56.829 56.100 -0.008 0.000 0.952 39 R CB -0.345 29.956 30.300 0.003 0.000 0.850 39 R HN 0.174 nan 8.270 nan 0.000 0.433 40 L N 0.239 121.435 121.223 -0.045 0.000 2.083 40 L HA -0.196 4.144 4.340 -0.001 0.000 0.209 40 L C 2.688 179.502 176.870 -0.094 0.000 1.083 40 L CA 1.137 55.947 54.840 -0.050 0.000 0.752 40 L CB -0.304 41.738 42.059 -0.029 0.000 0.899 40 L HN 0.293 nan 8.230 nan 0.000 0.433 41 M N -0.377 119.125 119.600 -0.163 0.000 2.254 41 M HA -0.169 4.310 4.480 -0.001 0.000 0.265 41 M C 2.156 178.428 176.300 -0.048 0.000 1.066 41 M CA 1.700 56.919 55.300 -0.134 0.000 1.123 41 M CB -0.120 32.383 32.600 -0.162 0.000 1.388 41 M HN 0.094 nan 8.290 nan 0.000 0.425 42 Q N -0.185 119.597 119.800 -0.031 0.000 2.119 42 Q HA -0.163 4.176 4.340 -0.001 0.000 0.201 42 Q C 1.874 177.874 176.000 -0.000 0.000 0.972 42 Q CA 1.894 57.693 55.803 -0.007 0.000 0.847 42 Q CB -0.168 28.570 28.738 -0.001 0.000 0.903 42 Q HN 0.643 nan 8.270 nan 0.000 0.433 43 E N 0.598 120.796 120.200 -0.002 0.000 2.047 43 E HA -0.153 4.196 4.350 -0.001 0.000 0.191 43 E C 2.007 178.617 176.600 0.018 0.000 0.987 43 E CA 0.690 57.096 56.400 0.011 0.000 0.799 43 E CB -0.086 29.623 29.700 0.014 0.000 0.752 43 E HN 0.278 nan 8.360 nan 0.000 0.449 44 L N 0.974 122.203 121.223 0.009 0.000 1.955 44 L HA -0.240 4.100 4.340 -0.001 0.000 0.213 44 L C 2.528 179.414 176.870 0.026 0.000 1.072 44 L CA 1.235 56.088 54.840 0.020 0.000 0.755 44 L CB -0.335 41.733 42.059 0.015 0.000 0.888 44 L HN 0.185 nan 8.230 nan 0.000 0.432 45 I N -0.250 120.330 120.570 0.016 0.000 2.143 45 I HA -0.419 3.751 4.170 -0.001 0.000 0.245 45 I C 2.687 178.817 176.117 0.022 0.000 1.068 45 I CA 1.588 62.900 61.300 0.020 0.000 1.326 45 I CB -0.494 37.514 38.000 0.014 0.000 1.028 45 I HN 0.337 nan 8.210 nan 0.000 0.412 46 A N 0.593 123.425 122.820 0.019 0.000 1.933 46 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 46 A C 2.279 179.880 177.584 0.028 0.000 1.175 46 A CA 1.377 53.423 52.037 0.015 0.000 0.628 46 A CB -0.668 18.339 19.000 0.011 0.000 0.814 46 A HN 0.428 nan 8.150 nan 0.000 0.444 47 I N -0.535 120.073 120.570 0.065 0.000 2.315 47 I HA -0.222 3.947 4.170 -0.001 0.000 0.248 47 I C 2.306 178.516 176.117 0.155 0.000 1.117 47 I CA 1.582 62.966 61.300 0.140 0.000 1.404 47 I CB -0.787 37.301 38.000 0.146 0.000 1.071 47 I HN 0.453 nan 8.210 nan 0.000 0.419 48 E N 0.922 121.178 120.200 0.094 0.000 2.107 48 E HA -0.202 4.148 4.350 -0.001 0.000 0.191 48 E C 1.996 178.624 176.600 0.047 0.000 0.982 48 E CA 0.761 57.212 56.400 0.086 0.000 0.809 48 E CB -0.044 29.692 29.700 0.060 0.000 0.756 48 E HN 0.430 nan 8.360 nan 0.000 0.459 49 E N 0.749 120.957 120.200 0.014 0.000 2.086 49 E HA -0.286 4.063 4.350 -0.001 0.000 0.200 49 E C 2.051 178.608 176.600 -0.071 0.000 1.012 49 E CA 1.802 58.190 56.400 -0.021 0.000 0.812 49 E CB -0.047 29.639 29.700 -0.024 0.000 0.743 49 E HN 0.329 nan 8.360 nan 0.000 0.453 50 Q N -1.119 118.590 119.800 -0.152 0.000 2.360 50 Q HA -0.035 4.304 4.340 -0.001 0.000 0.202 50 Q C -0.490 175.239 176.000 -0.453 0.000 0.915 50 Q CA 0.379 55.972 55.803 -0.350 0.000 0.943 50 Q CB 0.479 28.889 28.738 -0.546 0.000 1.064 50 Q HN 0.219 nan 8.270 nan 0.000 0.511 51 Y N 0.125 120.426 120.300 0.001 0.000 2.529 51 Y HA 0.331 4.881 4.550 -0.001 0.000 0.319 51 Y C -2.210 173.691 175.900 0.001 0.000 1.063 51 Y CA -2.599 55.502 58.100 0.001 0.000 1.178 51 Y CB 1.476 39.937 38.460 0.001 0.000 1.123 51 Y HN 0.074 nan 8.280 nan 0.000 0.625 52 P HA -0.178 nan 4.420 nan 0.000 0.222 52 P C 0.983 178.321 177.300 0.063 0.000 1.147 52 P CA 1.488 64.627 63.100 0.065 0.000 0.790 52 P CB 0.388 32.108 31.700 0.034 0.000 0.780 53 E N 0.072 120.318 120.200 0.076 0.000 2.516 53 E HA -0.049 4.301 4.350 -0.001 0.000 0.199 53 E C 1.362 177.985 176.600 0.039 0.000 1.069 53 E CA 0.525 56.954 56.400 0.049 0.000 0.876 53 E CB -0.681 29.048 29.700 0.049 0.000 0.843 53 E HN 0.349 nan 8.360 nan 0.000 0.530 54 L N 0.543 121.799 121.223 0.054 0.000 2.693 54 L HA 0.184 4.523 4.340 -0.001 0.000 0.235 54 L C 1.214 178.102 176.870 0.029 0.000 1.127 54 L CA -0.229 54.627 54.840 0.026 0.000 0.914 54 L CB 0.223 42.291 42.059 0.015 0.000 1.193 54 L HN -0.105 nan 8.230 nan 0.000 0.502 55 K N 1.901 122.324 120.400 0.038 0.000 2.167 55 K HA 0.110 4.430 4.320 -0.001 0.000 0.275 55 K C -0.227 176.387 176.600 0.024 0.000 1.103 55 K CA -0.115 56.194 56.287 0.035 0.000 0.963 55 K CB 0.169 32.691 32.500 0.037 0.000 1.243 55 K HN -0.082 nan 8.250 nan 0.000 0.407 56 T N 2.550 117.119 114.554 0.025 0.000 2.946 56 T HA -0.050 4.300 4.350 -0.001 0.000 0.311 56 T C 1.279 175.999 174.700 0.033 0.000 1.063 56 T CA -0.012 62.101 62.100 0.021 0.000 1.139 56 T CB 1.061 69.956 68.868 0.044 0.000 0.994 56 T HN 0.600 nan 8.240 nan 0.000 0.547 57 S N 1.937 117.645 115.700 0.013 0.000 2.387 57 S HA -0.113 4.357 4.470 -0.001 0.000 0.230 57 S C 1.010 175.660 174.600 0.084 0.000 1.035 57 S CA 1.180 59.393 58.200 0.021 0.000 1.014 57 S CB -0.028 63.156 63.200 -0.026 0.000 0.836 57 S HN 0.689 nan 8.310 nan 0.000 0.466 58 D N 1.281 121.766 120.400 0.141 0.000 3.123 58 D HA 0.200 4.840 4.640 -0.001 0.000 0.305 58 D C -0.395 175.992 176.300 0.145 0.000 1.373 58 D CA 0.043 54.156 54.000 0.188 0.000 0.889 58 D CB 0.622 41.599 40.800 0.296 0.000 1.070 58 D HN 0.193 nan 8.370 nan 0.000 0.494 59 S N 1.114 116.876 115.700 0.103 0.000 2.562 59 S HA 0.260 4.729 4.470 -0.001 0.000 0.275 59 S C -1.499 173.148 174.600 0.078 0.000 1.281 59 S CA -1.229 57.019 58.200 0.081 0.000 1.045 59 S CB 1.886 65.122 63.200 0.060 0.000 0.962 59 S HN -0.156 nan 8.310 nan 0.000 0.503 60 P HA -0.069 nan 4.420 nan 0.000 0.217 60 P C 1.434 178.773 177.300 0.064 0.000 1.148 60 P CA 1.278 64.424 63.100 0.077 0.000 0.828 60 P CB -0.258 31.488 31.700 0.076 0.000 0.783 61 T N -0.015 114.569 114.554 0.050 0.000 2.760 61 T HA -0.223 4.126 4.350 -0.001 0.000 0.269 61 T C 1.651 176.379 174.700 0.046 0.000 1.047 61 T CA 1.240 63.366 62.100 0.043 0.000 1.139 61 T CB -0.630 68.263 68.868 0.040 0.000 0.855 61 T HN 0.316 nan 8.240 nan 0.000 0.471 62 Q N 0.350 120.183 119.800 0.055 0.000 2.439 62 Q HA -0.031 4.308 4.340 -0.001 0.000 0.211 62 Q C 2.158 178.190 176.000 0.053 0.000 0.978 62 Q CA 0.682 56.520 55.803 0.058 0.000 0.897 62 Q CB -0.108 28.676 28.738 0.077 0.000 0.956 62 Q HN 0.498 nan 8.270 nan 0.000 0.483 63 R N 0.006 120.532 120.500 0.043 0.000 2.276 63 R HA 0.074 4.414 4.340 -0.001 0.000 0.203 63 R C 1.901 178.212 176.300 0.017 0.000 1.017 63 R CA 0.287 56.398 56.100 0.019 0.000 1.010 63 R CB -0.333 29.965 30.300 -0.003 0.000 0.900 63 R HN 0.264 nan 8.270 nan 0.000 0.469 64 I N 0.341 120.929 120.570 0.030 0.000 2.233 64 I HA -0.055 4.114 4.170 -0.001 0.000 0.243 64 I C 0.688 176.822 176.117 0.028 0.000 1.093 64 I CA 1.430 62.747 61.300 0.029 0.000 1.380 64 I CB 0.031 38.050 38.000 0.031 0.000 1.067 64 I HN 0.361 nan 8.210 nan 0.000 0.413 65 G N -0.334 108.485 108.800 0.033 0.000 3.067 65 G HA2 0.070 4.029 3.960 -0.001 0.000 0.686 65 G HA3 0.070 4.029 3.960 -0.001 0.000 0.686 65 G C 0.041 174.960 174.900 0.031 0.000 1.119 65 G CA -0.695 44.427 45.100 0.036 0.000 0.790 65 G HN 0.561 nan 8.290 nan 0.000 0.605 66 G N 2.149 110.968 108.800 0.033 0.000 2.486 66 G HA2 0.778 4.737 3.960 -0.001 0.000 0.272 66 G HA3 0.778 4.737 3.960 -0.001 0.000 0.272 66 G C -1.735 173.177 174.900 0.020 0.000 1.426 66 G CA -0.141 44.974 45.100 0.025 0.000 1.058 66 G HN 0.768 nan 8.290 nan 0.000 0.531 67 P HA 0.329 nan 4.420 nan 0.000 0.278 67 P C -2.533 174.768 177.300 0.002 0.000 1.258 67 P CA -1.389 61.715 63.100 0.006 0.000 0.811 67 P CB 0.579 32.279 31.700 0.001 0.000 1.063 68 P HA 0.181 nan 4.420 nan 0.000 0.271 68 P C -0.555 176.718 177.300 -0.045 0.000 1.244 68 P CA 0.198 63.282 63.100 -0.026 0.000 0.793 68 P CB 0.295 31.975 31.700 -0.034 0.000 0.984 69 L N 0.390 121.559 121.223 -0.090 0.000 2.319 69 L HA 0.440 4.779 4.340 -0.001 0.000 0.267 69 L C 0.871 177.640 176.870 -0.170 0.000 1.011 69 L CA -0.742 54.027 54.840 -0.118 0.000 0.818 69 L CB 1.513 43.474 42.059 -0.163 0.000 1.316 69 L HN 0.262 nan 8.230 nan 0.000 0.432 70 E N -0.038 120.078 120.200 -0.139 0.000 2.501 70 E HA 0.530 4.879 4.350 -0.001 0.000 0.201 70 E C -0.239 176.259 176.600 -0.171 0.000 1.016 70 E CA -0.255 56.060 56.400 -0.141 0.000 0.920 70 E CB 0.892 30.541 29.700 -0.084 0.000 1.023 70 E HN 0.575 nan 8.360 nan 0.000 0.474 71 A N -0.037 122.656 122.820 -0.211 0.000 2.608 71 A HA 0.705 5.024 4.320 -0.001 0.000 0.292 71 A C -1.686 175.810 177.584 -0.147 0.000 1.066 71 A CA -0.861 51.072 52.037 -0.172 0.000 0.676 71 A CB 0.817 19.784 19.000 -0.056 0.000 1.277 71 A HN 0.030 nan 8.150 nan 0.000 0.413 72 F N 0.454 120.410 119.950 0.010 0.000 2.561 72 F HA 0.714 5.241 4.527 -0.001 0.000 0.321 72 F C 0.855 176.659 175.800 0.008 0.000 1.065 72 F CA -0.507 57.500 58.000 0.011 0.000 0.934 72 F CB 2.041 41.051 39.000 0.017 0.000 1.215 72 F HN 0.729 nan 8.300 nan 0.000 0.471 73 R N 1.085 121.703 120.500 0.197 0.000 2.486 73 R HA 0.615 4.954 4.340 -0.001 0.000 0.286 73 R C -0.885 175.457 176.300 0.070 0.000 0.999 73 R CA -1.170 54.990 56.100 0.099 0.000 0.993 73 R CB 0.898 31.237 30.300 0.065 0.000 1.084 73 R HN 0.203 nan 8.270 nan 0.000 0.487 74 K N 1.408 121.833 120.400 0.042 0.000 2.237 74 K HA 0.285 4.604 4.320 -0.001 0.000 0.270 74 K C -0.552 176.053 176.600 0.008 0.000 1.015 74 K CA -0.650 55.651 56.287 0.022 0.000 0.949 74 K CB 1.695 34.202 32.500 0.012 0.000 0.976 74 K HN 0.519 nan 8.250 nan 0.000 0.472 75 V N 0.561 120.481 119.914 0.010 0.000 2.686 75 V HA 0.610 4.729 4.120 -0.001 0.000 0.306 75 V C 0.102 176.213 176.094 0.028 0.000 1.065 75 V CA -0.142 62.171 62.300 0.021 0.000 0.894 75 V CB 1.709 33.568 31.823 0.061 0.000 1.004 75 V HN 0.792 nan 8.190 nan 0.000 0.424 76 A N 3.983 126.816 122.820 0.022 0.000 1.963 76 A HA 0.228 4.547 4.320 -0.001 0.000 0.207 76 A C 1.043 178.687 177.584 0.099 0.000 1.243 76 A CA 0.463 52.520 52.037 0.033 0.000 0.728 76 A CB -0.576 18.422 19.000 -0.005 0.000 0.895 76 A HN 1.194 nan 8.150 nan 0.000 0.467 77 H N 1.546 120.620 119.070 0.006 0.000 2.384 77 H HA -0.109 4.446 4.556 -0.001 0.000 0.305 77 H C -0.428 174.909 175.328 0.015 0.000 0.672 77 H CA 1.219 57.272 56.048 0.008 0.000 1.187 77 H CB -1.272 28.492 29.762 0.003 0.000 1.393 77 H HN 0.485 nan 8.280 nan 0.000 0.576 78 R N -0.126 120.465 120.500 0.152 0.000 1.880 78 R HA -0.061 4.278 4.340 -0.001 0.000 0.382 78 R C -0.963 175.366 176.300 0.048 0.000 1.050 78 R CA 0.327 56.469 56.100 0.070 0.000 0.576 78 R CB -1.378 28.926 30.300 0.007 0.000 2.124 78 R HN 0.339 nan 8.270 nan 0.000 0.472 79 V N 0.173 120.113 119.914 0.044 0.000 3.379 79 V HA -0.164 3.955 4.120 -0.001 0.000 0.484 79 V C -1.611 174.502 176.094 0.032 0.000 0.682 79 V CA 0.186 62.505 62.300 0.032 0.000 2.029 79 V CB -0.495 31.341 31.823 0.022 0.000 2.475 79 V HN 0.633 nan 8.190 nan 0.000 0.502 80 P HA 0.169 nan 4.420 nan 0.000 0.265 80 P C -0.160 177.157 177.300 0.028 0.000 1.187 80 P CA 0.206 63.321 63.100 0.025 0.000 0.766 80 P CB 0.407 32.118 31.700 0.019 0.000 0.820 81 M N 2.714 122.330 119.600 0.027 0.000 2.901 81 M HA 0.239 4.718 4.480 -0.001 0.000 0.294 81 M C 0.339 176.651 176.300 0.021 0.000 1.255 81 M CA -0.275 55.046 55.300 0.036 0.000 1.274 81 M CB -0.068 32.560 32.600 0.047 0.000 1.173 81 M HN 0.280 nan 8.290 nan 0.000 0.525 82 M N 0.494 120.098 119.600 0.007 0.000 2.234 82 M HA -0.020 4.460 4.480 -0.001 0.000 0.326 82 M C 0.640 176.914 176.300 -0.044 0.000 1.077 82 M CA 0.867 56.150 55.300 -0.028 0.000 1.052 82 M CB 0.392 32.960 32.600 -0.054 0.000 1.607 82 M HN 0.407 nan 8.290 nan 0.000 0.445 83 S N 1.941 117.601 115.700 -0.067 0.000 2.651 83 S HA 0.747 5.216 4.470 -0.001 0.000 0.291 83 S C -0.696 173.822 174.600 -0.137 0.000 1.141 83 S CA -0.871 57.277 58.200 -0.086 0.000 1.027 83 S CB 0.758 63.920 63.200 -0.064 0.000 1.043 83 S HN 0.522 nan 8.310 nan 0.000 0.530 84 L N 2.396 123.521 121.223 -0.164 0.000 2.334 84 L HA 0.646 4.986 4.340 -0.001 0.000 0.273 84 L C 0.496 177.246 176.870 -0.199 0.000 1.013 84 L CA -1.106 53.605 54.840 -0.216 0.000 0.816 84 L CB 1.471 43.375 42.059 -0.259 0.000 1.278 84 L HN 0.741 nan 8.230 nan 0.000 0.431 85 A N 2.455 125.149 122.820 -0.210 0.000 2.507 85 A HA 0.207 4.527 4.320 -0.001 0.000 0.235 85 A C -0.244 177.182 177.584 -0.263 0.000 1.070 85 A CA -0.159 51.764 52.037 -0.189 0.000 0.768 85 A CB -0.105 18.804 19.000 -0.152 0.000 1.011 85 A HN 0.799 nan 8.150 nan 0.000 0.502 86 N N -0.149 118.379 118.700 -0.287 0.000 2.430 86 N HA 0.606 5.345 4.740 -0.001 0.000 0.298 86 N C -0.534 174.593 175.510 -0.640 0.000 1.130 86 N CA -0.028 52.718 53.050 -0.507 0.000 0.894 86 N CB 2.044 40.188 38.487 -0.572 0.000 1.209 86 N HN 0.803 nan 8.380 nan 0.000 0.503 87 A N 0.581 122.936 122.820 -0.776 0.000 2.365 87 A HA 0.711 5.030 4.320 -0.001 0.000 0.318 87 A C -0.859 176.176 177.584 -0.915 0.000 1.091 87 A CA -0.521 51.156 52.037 -0.601 0.000 0.763 87 A CB 0.433 19.268 19.000 -0.275 0.000 1.248 87 A HN 0.633 nan 8.150 nan 0.000 0.442 88 F N 0.783 120.629 119.950 -0.174 0.000 2.729 88 F HA 0.487 5.013 4.527 -0.001 0.000 0.315 88 F C 1.128 176.866 175.800 -0.103 0.000 1.102 88 F CA 0.233 58.088 58.000 -0.241 0.000 1.204 88 F CB 1.131 40.041 39.000 -0.149 0.000 1.052 88 F HN 0.790 nan 8.300 nan 0.000 0.551 89 G N 0.287 109.179 108.800 0.154 0.000 2.703 89 G HA2 0.348 4.307 3.960 -0.001 0.000 0.294 89 G HA3 0.348 4.307 3.960 -0.001 0.000 0.294 89 G C -1.415 173.610 174.900 0.209 0.000 1.451 89 G CA -0.930 44.300 45.100 0.218 0.000 0.869 89 G HN 0.049 nan 8.290 nan 0.000 0.516 90 E N -0.210 120.102 120.200 0.187 0.000 2.966 90 E HA 0.304 4.653 4.350 -0.001 0.000 0.254 90 E C 1.322 177.979 176.600 0.095 0.000 0.923 90 E CA 1.782 58.249 56.400 0.112 0.000 0.960 90 E CB -0.116 29.629 29.700 0.075 0.000 0.901 90 E HN 1.857 nan 8.360 nan 0.000 0.525 91 G N 4.172 113.023 108.800 0.085 0.000 2.612 91 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.200 91 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.200 91 G C 0.682 175.631 174.900 0.081 0.000 1.053 91 G CA 0.236 45.382 45.100 0.077 0.000 0.707 91 G HN 0.609 nan 8.290 nan 0.000 0.497 92 D N 0.310 120.762 120.400 0.087 0.000 2.213 92 D HA 0.217 4.857 4.640 -0.001 0.000 0.205 92 D C 2.327 178.688 176.300 0.102 0.000 0.961 92 D CA 0.406 54.451 54.000 0.075 0.000 0.853 92 D CB 0.145 40.965 40.800 0.033 0.000 0.967 92 D HN 0.224 nan 8.370 nan 0.000 0.496 93 L N 0.844 122.125 121.223 0.097 0.000 2.056 93 L HA -0.025 4.314 4.340 -0.001 0.000 0.207 93 L C 2.068 179.027 176.870 0.148 0.000 1.078 93 L CA 1.586 56.488 54.840 0.103 0.000 0.749 93 L CB -0.403 41.691 42.059 0.059 0.000 0.901 93 L HN -0.025 nan 8.230 nan 0.000 0.433 94 R N -0.563 120.000 120.500 0.105 0.000 2.073 94 R HA -0.111 4.228 4.340 -0.001 0.000 0.229 94 R C 1.715 178.066 176.300 0.084 0.000 1.120 94 R CA 1.407 57.559 56.100 0.087 0.000 0.967 94 R CB -0.391 29.948 30.300 0.064 0.000 0.862 94 R HN 0.373 nan 8.270 nan 0.000 0.436 95 D N 0.374 120.828 120.400 0.091 0.000 2.219 95 D HA -0.160 4.479 4.640 -0.001 0.000 0.205 95 D C 1.461 177.817 176.300 0.093 0.000 0.970 95 D CA 0.828 54.874 54.000 0.077 0.000 0.851 95 D CB -0.256 40.588 40.800 0.073 0.000 0.943 95 D HN 0.177 nan 8.370 nan 0.000 0.488 96 F N 1.204 121.154 119.950 0.001 0.000 2.206 96 F HA -0.099 4.427 4.527 -0.001 0.000 0.298 96 F C 1.770 177.597 175.800 0.045 0.000 1.090 96 F CA 1.001 59.001 58.000 -0.000 0.000 1.323 96 F CB -0.010 38.965 39.000 -0.042 0.000 1.028 96 F HN -0.227 nan 8.300 nan 0.000 0.492 97 D N 0.572 120.933 120.400 -0.065 0.000 2.144 97 D HA -0.185 4.454 4.640 -0.001 0.000 0.200 97 D C 2.390 178.633 176.300 -0.094 0.000 0.978 97 D CA 0.942 54.884 54.000 -0.095 0.000 0.833 97 D CB -0.309 40.562 40.800 0.119 0.000 0.961 97 D HN 0.310 nan 8.370 nan 0.000 0.470 98 R N 0.103 120.577 120.500 -0.043 0.000 2.105 98 R HA -0.161 4.178 4.340 -0.001 0.000 0.239 98 R C 2.256 178.522 176.300 -0.056 0.000 1.135 98 R CA 1.556 57.640 56.100 -0.028 0.000 0.967 98 R CB 0.014 30.314 30.300 -0.001 0.000 0.861 98 R HN 0.179 nan 8.270 nan 0.000 0.442 99 R N -0.872 119.574 120.500 -0.090 0.000 2.193 99 R HA 0.020 4.359 4.340 -0.001 0.000 0.213 99 R C 1.952 178.183 176.300 -0.116 0.000 1.055 99 R CA 0.866 56.916 56.100 -0.084 0.000 0.995 99 R CB -0.705 29.558 30.300 -0.061 0.000 0.893 99 R HN -0.022 nan 8.270 nan 0.000 0.459 100 V N 1.619 121.415 119.914 -0.198 0.000 2.261 100 V HA -0.200 3.919 4.120 -0.001 0.000 0.246 100 V C 2.438 178.480 176.094 -0.086 0.000 1.047 100 V CA 2.059 64.262 62.300 -0.163 0.000 1.015 100 V CB -0.474 31.223 31.823 -0.210 0.000 0.642 100 V HN 0.320 nan 8.190 nan 0.000 0.446 101 R N -0.233 120.229 120.500 -0.064 0.000 2.075 101 R HA -0.178 4.162 4.340 -0.001 0.000 0.232 101 R C 2.386 178.666 176.300 -0.033 0.000 1.126 101 R CA 1.576 57.652 56.100 -0.041 0.000 0.963 101 R CB -0.458 29.829 30.300 -0.021 0.000 0.858 101 R HN 0.618 nan 8.270 nan 0.000 0.435 102 Q N 0.589 120.371 119.800 -0.030 0.000 2.112 102 Q HA -0.217 4.123 4.340 -0.001 0.000 0.206 102 Q C 1.699 177.687 176.000 -0.021 0.000 0.987 102 Q CA 1.756 57.546 55.803 -0.021 0.000 0.858 102 Q CB -0.046 28.681 28.738 -0.018 0.000 0.905 102 Q HN 0.462 nan 8.270 nan 0.000 0.420 103 E N -0.630 119.555 120.200 -0.026 0.000 2.276 103 E HA -0.057 4.292 4.350 -0.001 0.000 0.193 103 E C 1.345 177.930 176.600 -0.024 0.000 0.983 103 E CA 1.002 57.390 56.400 -0.020 0.000 0.861 103 E CB 0.791 30.484 29.700 -0.012 0.000 0.817 103 E HN 0.313 nan 8.360 nan 0.000 0.485 104 V N -4.612 115.281 119.914 -0.035 0.000 3.432 104 V HA 0.510 4.629 4.120 -0.001 0.000 0.290 104 V C 0.449 176.514 176.094 -0.048 0.000 1.591 104 V CA -0.002 62.273 62.300 -0.041 0.000 1.069 104 V CB 0.145 31.939 31.823 -0.048 0.000 0.892 104 V HN 0.169 nan 8.190 nan 0.000 0.436 105 G N 0.984 109.758 108.800 -0.044 0.000 2.795 105 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.664 105 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.664 105 G C -0.451 174.414 174.900 -0.059 0.000 1.381 105 G CA -0.027 45.047 45.100 -0.042 0.000 0.853 105 G HN 0.744 nan 8.290 nan 0.000 0.545 106 E N -0.099 120.071 120.200 -0.050 0.000 2.765 106 E HA 0.350 4.699 4.350 -0.001 0.000 0.256 106 E C 0.709 177.238 176.600 -0.118 0.000 0.935 106 E CA 1.176 57.537 56.400 -0.065 0.000 0.954 106 E CB 0.298 29.974 29.700 -0.041 0.000 0.908 106 E HN 1.251 nan 8.360 nan 0.000 0.500 107 A N 2.877 125.571 122.820 -0.210 0.000 2.356 107 A HA 0.671 4.991 4.320 -0.001 0.000 0.310 107 A C -0.482 176.800 177.584 -0.503 0.000 1.075 107 A CA -0.450 51.397 52.037 -0.318 0.000 0.746 107 A CB 1.545 20.337 19.000 -0.347 0.000 1.221 107 A HN 0.648 nan 8.150 nan 0.000 0.443 108 A N 1.607 124.236 122.820 -0.319 0.000 2.425 108 A HA 0.604 4.923 4.320 -0.001 0.000 0.249 108 A C -0.731 176.639 177.584 -0.357 0.000 1.084 108 A CA 0.199 52.084 52.037 -0.253 0.000 0.781 108 A CB -0.116 18.817 19.000 -0.112 0.000 1.019 108 A HN 0.719 nan 8.150 nan 0.000 0.490 109 Y N 0.206 120.530 120.300 0.039 0.000 2.534 109 Y HA 0.530 5.080 4.550 -0.001 0.000 0.329 109 Y C 0.204 176.111 175.900 0.010 0.000 1.154 109 Y CA -0.884 57.250 58.100 0.057 0.000 1.192 109 Y CB 1.778 40.272 38.460 0.057 0.000 1.275 109 Y HN 0.368 nan 8.280 nan 0.000 0.491 110 V N 1.475 121.516 119.914 0.212 0.000 2.448 110 V HA 0.353 4.472 4.120 -0.001 0.000 0.295 110 V C -0.749 175.334 176.094 -0.018 0.000 1.025 110 V CA -0.904 61.444 62.300 0.080 0.000 0.859 110 V CB 1.231 33.153 31.823 0.164 0.000 0.988 110 V HN 0.823 nan 8.190 nan 0.000 0.431 111 C N 4.659 123.804 119.300 -0.259 0.000 2.329 111 C HA 0.704 5.164 4.460 -0.001 0.000 0.329 111 C C 0.208 174.916 174.990 -0.470 0.000 1.275 111 C CA -0.536 58.172 59.018 -0.517 0.000 1.726 111 C CB 0.464 27.480 27.740 -1.206 0.000 2.291 111 C HN 0.950 nan 8.230 nan 0.000 0.514 112 E N 1.864 121.919 120.200 -0.241 0.000 2.392 112 E HA 0.523 4.872 4.350 -0.001 0.000 0.269 112 E C -1.337 175.229 176.600 -0.057 0.000 0.924 112 E CA -0.737 55.593 56.400 -0.117 0.000 0.784 112 E CB 1.399 31.044 29.700 -0.093 0.000 1.292 112 E HN 0.490 nan 8.360 nan 0.000 0.447 113 L N 1.516 122.667 121.223 -0.119 0.000 2.319 113 L HA 0.396 4.735 4.340 -0.001 0.000 0.280 113 L C 0.095 176.875 176.870 -0.149 0.000 1.099 113 L CA -0.641 54.102 54.840 -0.161 0.000 0.828 113 L CB 0.602 42.477 42.059 -0.307 0.000 1.150 113 L HN 0.537 nan 8.230 nan 0.000 0.442 114 A N 5.739 128.488 122.820 -0.119 0.000 2.376 114 A HA 0.482 4.802 4.320 -0.001 0.000 0.298 114 A C -0.075 177.461 177.584 -0.081 0.000 1.271 114 A CA -0.374 51.584 52.037 -0.131 0.000 0.926 114 A CB -0.328 18.586 19.000 -0.144 0.000 1.141 114 A HN 0.662 nan 8.150 nan 0.000 0.539 115 I N 1.994 122.501 120.570 -0.105 0.000 2.529 115 I HA 0.046 4.215 4.170 -0.001 0.000 0.284 115 I C 0.244 176.335 176.117 -0.042 0.000 1.082 115 I CA 0.029 61.271 61.300 -0.097 0.000 1.406 115 I CB 0.888 38.767 38.000 -0.201 0.000 1.405 115 I HN 0.510 nan 8.210 nan 0.000 0.548 116 D N 5.869 126.264 120.400 -0.008 0.000 2.453 116 D HA 0.391 5.030 4.640 -0.001 0.000 0.223 116 D C 0.133 176.457 176.300 0.041 0.000 1.183 116 D CA 0.338 54.347 54.000 0.015 0.000 0.933 116 D CB 0.666 41.479 40.800 0.022 0.000 1.038 116 D HN 0.770 nan 8.370 nan 0.000 0.513 117 G N 1.530 110.360 108.800 0.051 0.000 2.827 117 G HA2 0.376 4.335 3.960 -0.001 0.000 0.202 117 G HA3 0.376 4.335 3.960 -0.001 0.000 0.202 117 G C -1.614 173.326 174.900 0.067 0.000 1.185 117 G CA -0.471 44.682 45.100 0.090 0.000 0.920 117 G HN 0.336 nan 8.290 nan 0.000 0.550 118 L N 1.003 122.275 121.223 0.082 0.000 2.333 118 L HA 0.851 5.190 4.340 -0.001 0.000 0.280 118 L C 0.404 177.325 176.870 0.086 0.000 1.004 118 L CA -0.587 54.289 54.840 0.059 0.000 0.820 118 L CB 1.326 43.405 42.059 0.033 0.000 1.247 118 L HN 0.900 nan 8.230 nan 0.000 0.416 119 A N 5.170 128.041 122.820 0.086 0.000 2.409 119 A HA 0.638 4.958 4.320 -0.001 0.000 0.262 119 A C -0.409 177.224 177.584 0.082 0.000 1.113 119 A CA 0.106 52.221 52.037 0.131 0.000 0.790 119 A CB 0.179 19.265 19.000 0.143 0.000 1.046 119 A HN 1.073 nan 8.150 nan 0.000 0.496 120 V N 0.190 120.145 119.914 0.067 0.000 3.130 120 V HA 0.919 5.038 4.120 -0.001 0.000 0.310 120 V C -0.105 175.985 176.094 -0.007 0.000 1.158 120 V CA -0.313 62.003 62.300 0.025 0.000 1.029 120 V CB 1.630 33.465 31.823 0.020 0.000 1.057 120 V HN 1.273 nan 8.190 nan 0.000 0.436 121 S N 0.797 116.500 115.700 0.006 0.000 2.482 121 S HA 0.893 5.362 4.470 -0.001 0.000 0.303 121 S C -0.541 174.096 174.600 0.061 0.000 1.091 121 S CA -0.412 57.790 58.200 0.004 0.000 1.057 121 S CB 1.315 64.525 63.200 0.016 0.000 1.031 121 S HN 2.079 nan 8.310 nan 0.000 0.485 122 V N 0.596 120.565 119.914 0.091 0.000 2.531 122 V HA 0.751 4.870 4.120 -0.001 0.000 0.301 122 V C -0.285 175.956 176.094 0.245 0.000 1.034 122 V CA -0.949 61.478 62.300 0.212 0.000 0.865 122 V CB 1.326 33.252 31.823 0.170 0.000 0.995 122 V HN 1.130 nan 8.190 nan 0.000 0.424 123 R N 3.269 123.883 120.500 0.189 0.000 2.637 123 R HA 0.675 5.014 4.340 -0.001 0.000 0.291 123 R C -2.048 174.265 176.300 0.022 0.000 0.963 123 R CA -0.597 55.588 56.100 0.141 0.000 0.901 123 R CB 2.094 32.413 30.300 0.032 0.000 1.160 123 R HN 0.806 nan 8.270 nan 0.000 0.457 124 Y N 0.837 121.256 120.300 0.198 0.000 2.499 124 Y HA 0.366 4.916 4.550 -0.001 0.000 0.347 124 Y C -0.437 175.542 175.900 0.132 0.000 0.987 124 Y CA -0.702 57.520 58.100 0.202 0.000 1.044 124 Y CB 2.637 41.225 38.460 0.213 0.000 1.245 124 Y HN 0.488 nan 8.280 nan 0.000 0.461 125 E N 2.092 122.459 120.200 0.279 0.000 2.241 125 E HA 0.214 4.563 4.350 -0.001 0.000 0.263 125 E C -1.441 175.307 176.600 0.247 0.000 0.882 125 E CA -0.694 55.826 56.400 0.200 0.000 0.769 125 E CB 1.462 31.235 29.700 0.121 0.000 1.185 125 E HN 0.636 nan 8.360 nan 0.000 0.415 126 D N 2.507 123.016 120.400 0.182 0.000 2.689 126 D HA -0.228 4.411 4.640 -0.001 0.000 0.237 126 D C 0.944 177.317 176.300 0.121 0.000 1.148 126 D CA 1.684 55.785 54.000 0.169 0.000 0.656 126 D CB -1.302 39.638 40.800 0.232 0.000 1.050 126 D HN 1.021 nan 8.370 nan 0.000 0.426 127 G N -1.472 107.370 108.800 0.069 0.000 2.347 127 G HA2 -0.404 3.555 3.960 -0.001 0.000 0.247 127 G HA3 -0.404 3.555 3.960 -0.001 0.000 0.247 127 G C 0.241 175.117 174.900 -0.041 0.000 1.037 127 G CA 0.414 45.461 45.100 -0.088 0.000 0.622 127 G HN 0.462 nan 8.290 nan 0.000 0.521 128 Y N 0.397 120.824 120.300 0.213 0.000 2.335 128 Y HA 0.534 5.083 4.550 -0.001 0.000 0.331 128 Y C 0.640 176.682 175.900 0.237 0.000 1.094 128 Y CA -0.939 57.287 58.100 0.210 0.000 1.253 128 Y CB 0.531 39.044 38.460 0.088 0.000 1.203 128 Y HN 0.162 nan 8.280 nan 0.000 0.508 129 F N 5.027 125.029 119.950 0.086 0.000 2.533 129 F HA 0.182 4.709 4.527 -0.001 0.000 0.378 129 F C 0.701 176.401 175.800 -0.166 0.000 1.070 129 F CA -0.932 56.813 58.000 -0.426 0.000 1.172 129 F CB 0.244 39.061 39.000 -0.305 0.000 1.085 129 F HN 0.351 nan 8.300 nan 0.000 0.552 130 V N 2.282 121.950 119.914 -0.411 0.000 2.922 130 V HA 0.257 4.376 4.120 -0.001 0.000 0.242 130 V C 0.130 175.859 176.094 -0.607 0.000 1.094 130 V CA 0.574 62.633 62.300 -0.400 0.000 1.106 130 V CB -0.603 31.110 31.823 -0.183 0.000 0.799 130 V HN 0.740 nan 8.190 nan 0.000 0.474 131 Q N -0.432 118.970 119.800 -0.662 0.000 2.391 131 Q HA 0.643 4.982 4.340 -0.001 0.000 0.279 131 Q C -0.921 174.947 176.000 -0.220 0.000 1.028 131 Q CA -0.082 55.450 55.803 -0.453 0.000 0.836 131 Q CB 2.249 30.867 28.738 -0.199 0.000 1.414 131 Q HN 0.499 nan 8.270 nan 0.000 0.397 132 G N 0.601 109.381 108.800 -0.034 0.000 2.524 132 G HA2 0.883 4.843 3.960 -0.001 0.000 0.310 132 G HA3 0.883 4.843 3.960 -0.001 0.000 0.310 132 G C -1.620 173.319 174.900 0.065 0.000 1.279 132 G CA -0.152 45.056 45.100 0.181 0.000 0.974 132 G HN 0.730 nan 8.290 nan 0.000 0.484 133 A N 0.615 123.464 122.820 0.049 0.000 2.606 133 A HA 0.895 5.214 4.320 -0.001 0.000 0.293 133 A C 0.207 177.786 177.584 -0.008 0.000 1.082 133 A CA -0.138 51.901 52.037 0.003 0.000 0.685 133 A CB 0.999 20.009 19.000 0.017 0.000 1.284 133 A HN 1.508 nan 8.150 nan 0.000 0.408 134 T N -1.204 113.326 114.554 -0.040 0.000 2.788 134 T HA 0.399 4.749 4.350 -0.001 0.000 0.280 134 T C 1.170 175.869 174.700 -0.002 0.000 0.984 134 T CA 0.078 62.162 62.100 -0.028 0.000 0.972 134 T CB 0.778 69.612 68.868 -0.057 0.000 1.039 134 T HN 0.760 nan 8.240 nan 0.000 0.530 135 R N 0.081 120.589 120.500 0.013 0.000 2.090 135 R HA 0.213 4.553 4.340 -0.001 0.000 0.228 135 R C 1.619 177.927 176.300 0.013 0.000 1.110 135 R CA 1.423 57.537 56.100 0.023 0.000 0.973 135 R CB -1.059 29.262 30.300 0.036 0.000 0.869 135 R HN 1.079 nan 8.270 nan 0.000 0.440 136 G N 0.419 109.222 108.800 0.005 0.000 2.527 136 G HA2 -0.408 3.552 3.960 -0.001 0.000 0.268 136 G HA3 -0.408 3.552 3.960 -0.001 0.000 0.268 136 G C 0.065 174.969 174.900 0.008 0.000 1.175 136 G CA 0.459 45.561 45.100 0.003 0.000 0.962 136 G HN 0.553 nan 8.290 nan 0.000 0.560 137 D N 0.514 120.918 120.400 0.008 0.000 2.348 137 D HA 0.404 5.043 4.640 -0.001 0.000 0.211 137 D C 1.789 178.093 176.300 0.007 0.000 0.998 137 D CA 1.606 55.611 54.000 0.007 0.000 0.873 137 D CB 0.061 40.865 40.800 0.007 0.000 0.925 137 D HN 2.134 nan 8.370 nan 0.000 0.524 138 G N -0.514 108.292 108.800 0.011 0.000 2.480 138 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.193 138 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.193 138 G C 1.131 176.041 174.900 0.016 0.000 1.004 138 G CA 0.549 45.657 45.100 0.013 0.000 0.696 138 G HN 0.587 nan 8.290 nan 0.000 0.478 139 T N -2.465 112.098 114.554 0.014 0.000 2.959 139 T HA 0.484 4.833 4.350 -0.001 0.000 0.254 139 T C 0.669 175.380 174.700 0.018 0.000 1.003 139 T CA 1.674 63.784 62.100 0.017 0.000 0.950 139 T CB 1.170 70.046 68.868 0.013 0.000 1.090 139 T HN 1.137 nan 8.240 nan 0.000 0.503 140 T N -0.237 114.325 114.554 0.014 0.000 2.933 140 T HA 0.701 5.050 4.350 -0.001 0.000 0.305 140 T C -0.513 174.193 174.700 0.009 0.000 1.092 140 T CA 0.069 62.176 62.100 0.012 0.000 1.008 140 T CB 1.388 70.261 68.868 0.007 0.000 1.102 140 T HN 0.606 nan 8.240 nan 0.000 0.469 141 G N 2.151 110.955 108.800 0.007 0.000 2.788 141 G HA2 0.651 4.610 3.960 -0.001 0.000 0.293 141 G HA3 0.651 4.610 3.960 -0.001 0.000 0.293 141 G C -1.633 173.255 174.900 -0.021 0.000 1.392 141 G CA -0.759 44.336 45.100 -0.007 0.000 0.810 141 G HN 0.719 nan 8.290 nan 0.000 0.508 142 E N 0.248 120.410 120.200 -0.064 0.000 2.191 142 E HA 0.238 4.587 4.350 -0.001 0.000 0.274 142 E C -1.113 175.407 176.600 -0.133 0.000 0.948 142 E CA -0.682 55.654 56.400 -0.107 0.000 0.802 142 E CB 2.266 31.846 29.700 -0.200 0.000 1.137 142 E HN 0.381 nan 8.360 nan 0.000 0.397 143 D N 3.671 124.027 120.400 -0.074 0.000 2.348 143 D HA 0.014 4.653 4.640 -0.001 0.000 0.259 143 D C 0.090 176.334 176.300 -0.095 0.000 1.296 143 D CA 0.045 54.023 54.000 -0.037 0.000 0.931 143 D CB 0.252 41.072 40.800 0.033 0.000 1.067 143 D HN 0.485 nan 8.370 nan 0.000 0.503 144 I N 1.738 122.244 120.570 -0.106 0.000 3.399 144 I HA 0.148 4.317 4.170 -0.001 0.000 0.345 144 I C 1.327 177.471 176.117 0.044 0.000 1.512 144 I CA -0.589 60.649 61.300 -0.103 0.000 1.047 144 I CB 0.402 38.289 38.000 -0.188 0.000 1.552 144 I HN 0.126 nan 8.210 nan 0.000 0.494 145 T N 0.563 115.151 114.554 0.056 0.000 2.668 145 T HA -0.157 4.192 4.350 -0.001 0.000 0.262 145 T C 1.649 176.424 174.700 0.125 0.000 1.045 145 T CA 1.997 64.141 62.100 0.072 0.000 1.152 145 T CB -0.044 68.733 68.868 -0.152 0.000 0.864 145 T HN 0.477 nan 8.240 nan 0.000 0.419 146 E N 1.834 122.090 120.200 0.093 0.000 2.097 146 E HA -0.118 4.231 4.350 -0.001 0.000 0.196 146 E C 2.260 178.930 176.600 0.117 0.000 1.000 146 E CA 1.308 57.769 56.400 0.103 0.000 0.804 146 E CB -0.715 29.037 29.700 0.086 0.000 0.740 146 E HN 0.622 nan 8.360 nan 0.000 0.454 147 N N 0.627 119.401 118.700 0.124 0.000 2.244 147 N HA -0.086 4.653 4.740 -0.001 0.000 0.183 147 N C 2.042 177.597 175.510 0.074 0.000 1.016 147 N CA 0.528 53.636 53.050 0.096 0.000 0.866 147 N CB -0.322 38.223 38.487 0.097 0.000 0.980 147 N HN 0.196 nan 8.380 nan 0.000 0.430 148 L N 1.130 122.416 121.223 0.105 0.000 2.201 148 L HA -0.065 4.274 4.340 -0.001 0.000 0.212 148 L C 1.901 178.816 176.870 0.075 0.000 1.105 148 L CA 0.907 55.799 54.840 0.086 0.000 0.775 148 L CB -0.172 41.983 42.059 0.160 0.000 0.913 148 L HN 0.135 nan 8.230 nan 0.000 0.440 149 K N -0.531 119.966 120.400 0.162 0.000 2.365 149 K HA -0.091 4.229 4.320 -0.001 0.000 0.199 149 K C 1.930 178.556 176.600 0.043 0.000 1.045 149 K CA 1.625 57.996 56.287 0.141 0.000 0.962 149 K CB -0.239 32.373 32.500 0.187 0.000 0.759 149 K HN 0.449 nan 8.250 nan 0.000 0.469 150 T N -1.054 113.513 114.554 0.022 0.000 3.067 150 T HA 0.107 4.457 4.350 -0.001 0.000 0.261 150 T C 1.012 175.668 174.700 -0.074 0.000 1.110 150 T CA -0.081 62.008 62.100 -0.018 0.000 1.113 150 T CB -0.197 68.669 68.868 -0.003 0.000 0.917 150 T HN 0.001 nan 8.240 nan 0.000 0.499 151 I N 2.672 123.192 120.570 -0.083 0.000 2.471 151 I HA 0.182 4.352 4.170 -0.001 0.000 0.294 151 I C 1.573 177.589 176.117 -0.169 0.000 1.123 151 I CA -0.311 60.909 61.300 -0.134 0.000 1.336 151 I CB 0.605 38.532 38.000 -0.122 0.000 1.430 151 I HN 0.151 nan 8.210 nan 0.000 0.533 152 R N 2.688 123.025 120.500 -0.271 0.000 2.120 152 R HA -0.143 4.196 4.340 -0.001 0.000 0.234 152 R C 2.324 178.456 176.300 -0.281 0.000 1.123 152 R CA 1.658 57.488 56.100 -0.450 0.000 0.975 152 R CB -0.090 29.528 30.300 -1.137 0.000 0.866 152 R HN 0.768 nan 8.270 nan 0.000 0.446 153 S N 0.079 115.700 115.700 -0.132 0.000 2.489 153 S HA -0.019 4.451 4.470 -0.001 0.000 0.228 153 S C 0.745 175.352 174.600 0.012 0.000 0.995 153 S CA -0.081 58.123 58.200 0.006 0.000 0.934 153 S CB -0.081 63.130 63.200 0.020 0.000 0.771 153 S HN 0.108 nan 8.310 nan 0.000 0.522 154 L N 3.795 124.998 121.223 -0.033 0.000 2.410 154 L HA 0.444 4.783 4.340 -0.001 0.000 0.273 154 L C -2.695 174.156 176.870 -0.032 0.000 1.144 154 L CA -2.176 52.657 54.840 -0.012 0.000 0.863 154 L CB 0.133 42.134 42.059 -0.097 0.000 1.140 154 L HN -0.023 nan 8.230 nan 0.000 0.463 155 P HA 0.147 nan 4.420 nan 0.000 0.276 155 P C 0.480 177.809 177.300 0.049 0.000 1.230 155 P CA -0.134 62.937 63.100 -0.049 0.000 0.776 155 P CB 0.755 32.311 31.700 -0.241 0.000 0.888 156 L N 1.260 122.533 121.223 0.084 0.000 2.307 156 L HA 0.127 4.466 4.340 -0.001 0.000 0.211 156 L C 1.207 178.199 176.870 0.204 0.000 1.099 156 L CA 0.839 55.798 54.840 0.198 0.000 0.816 156 L CB -0.160 42.007 42.059 0.179 0.000 0.952 156 L HN 0.387 nan 8.230 nan 0.000 0.455 157 R N 0.192 120.717 120.500 0.043 0.000 2.532 157 R HA 0.485 4.824 4.340 -0.001 0.000 0.297 157 R C -1.265 174.911 176.300 -0.206 0.000 0.984 157 R CA -0.478 55.539 56.100 -0.137 0.000 0.884 157 R CB 1.255 31.447 30.300 -0.181 0.000 1.182 157 R HN -0.216 nan 8.270 nan 0.000 0.442 158 L N 3.175 124.224 121.223 -0.289 0.000 2.431 158 L HA 0.446 4.785 4.340 -0.001 0.000 0.260 158 L C 1.020 177.679 176.870 -0.352 0.000 1.098 158 L CA 0.043 54.633 54.840 -0.416 0.000 0.800 158 L CB 1.080 42.843 42.059 -0.492 0.000 1.210 158 L HN 0.772 nan 8.230 nan 0.000 0.465 159 K N 0.202 120.376 120.400 -0.376 0.000 2.211 159 K HA -0.017 4.302 4.320 -0.001 0.000 0.203 159 K C -0.298 176.155 176.600 -0.245 0.000 1.050 159 K CA 0.824 56.923 56.287 -0.314 0.000 0.945 159 K CB 0.143 32.441 32.500 -0.337 0.000 0.732 159 K HN 0.436 nan 8.250 nan 0.000 0.451 160 E N 0.132 120.191 120.200 -0.236 0.000 2.343 160 E HA 0.214 4.563 4.350 -0.001 0.000 0.270 160 E C -2.637 173.876 176.600 -0.145 0.000 0.895 160 E CA -2.429 53.872 56.400 -0.166 0.000 0.767 160 E CB 1.819 31.433 29.700 -0.144 0.000 1.248 160 E HN -0.131 nan 8.360 nan 0.000 0.440 161 P HA 0.135 nan 4.420 nan 0.000 0.238 161 P C -0.266 177.033 177.300 -0.001 0.000 1.794 161 P CA 0.004 63.073 63.100 -0.051 0.000 1.088 161 P CB 0.282 31.970 31.700 -0.020 0.000 1.923 162 V N 2.138 122.052 119.914 -0.001 0.000 2.994 162 V HA 0.542 4.661 4.120 -0.001 0.000 0.318 162 V C -0.317 175.841 176.094 0.106 0.000 1.085 162 V CA -0.700 61.633 62.300 0.056 0.000 0.998 162 V CB 2.408 34.265 31.823 0.057 0.000 1.063 162 V HN 0.245 nan 8.190 nan 0.000 0.447 163 S N 4.968 120.743 115.700 0.125 0.000 2.498 163 S HA 0.797 5.266 4.470 -0.001 0.000 0.324 163 S C -0.957 173.736 174.600 0.156 0.000 1.071 163 S CA -0.464 57.825 58.200 0.149 0.000 1.113 163 S CB 0.793 64.058 63.200 0.108 0.000 0.976 163 S HN 0.814 nan 8.310 nan 0.000 0.462 164 L N 0.625 121.972 121.223 0.206 0.000 2.765 164 L HA 0.771 5.111 4.340 -0.001 0.000 0.263 164 L C -0.932 176.071 176.870 0.221 0.000 1.068 164 L CA -0.791 54.163 54.840 0.189 0.000 0.903 164 L CB 1.322 43.506 42.059 0.208 0.000 1.512 164 L HN 0.472 nan 8.230 nan 0.000 0.404 165 E N 0.084 120.377 120.200 0.155 0.000 2.248 165 E HA 0.869 5.219 4.350 -0.001 0.000 0.267 165 E C -1.528 175.111 176.600 0.065 0.000 0.877 165 E CA -0.794 55.690 56.400 0.139 0.000 0.759 165 E CB 2.201 31.946 29.700 0.075 0.000 1.182 165 E HN 1.098 nan 8.360 nan 0.000 0.418 166 A N 3.455 126.287 122.820 0.020 0.000 2.485 166 A HA 0.832 5.151 4.320 -0.001 0.000 0.292 166 A C -1.265 176.191 177.584 -0.213 0.000 1.147 166 A CA -0.897 51.046 52.037 -0.156 0.000 0.750 166 A CB 1.522 20.289 19.000 -0.388 0.000 1.331 166 A HN 0.558 nan 8.150 nan 0.000 0.419 167 R N -0.071 120.199 120.500 -0.383 0.000 2.621 167 R HA 0.750 5.090 4.340 -0.001 0.000 0.292 167 R C -0.287 175.475 176.300 -0.897 0.000 0.969 167 R CA -0.322 55.440 56.100 -0.563 0.000 0.887 167 R CB 1.474 31.392 30.300 -0.638 0.000 1.180 167 R HN 1.195 nan 8.270 nan 0.000 0.450 168 G N 0.333 108.786 108.800 -0.579 0.000 2.695 168 G HA2 0.441 4.400 3.960 -0.001 0.000 0.290 168 G HA3 0.441 4.400 3.960 -0.001 0.000 0.290 168 G C -1.515 173.460 174.900 0.124 0.000 1.410 168 G CA -0.424 44.530 45.100 -0.243 0.000 0.844 168 G HN 0.351 nan 8.290 nan 0.000 0.478 169 E N -0.200 120.194 120.200 0.323 0.000 2.145 169 E HA 0.628 4.977 4.350 -0.001 0.000 0.270 169 E C 0.025 176.797 176.600 0.287 0.000 0.906 169 E CA -0.498 56.082 56.400 0.301 0.000 0.761 169 E CB 1.408 31.285 29.700 0.294 0.000 1.116 169 E HN 0.731 nan 8.360 nan 0.000 0.408 170 A N 4.566 127.503 122.820 0.195 0.000 2.320 170 A HA 0.612 4.931 4.320 -0.001 0.000 0.287 170 A C -0.849 176.853 177.584 0.196 0.000 1.181 170 A CA -0.356 51.749 52.037 0.114 0.000 0.831 170 A CB -0.322 18.697 19.000 0.032 0.000 1.102 170 A HN 0.578 nan 8.150 nan 0.000 0.513 171 F N 0.181 120.089 119.950 -0.069 0.000 2.715 171 F HA 0.782 5.308 4.527 -0.001 0.000 0.318 171 F C -0.867 174.897 175.800 -0.060 0.000 1.141 171 F CA -1.626 56.340 58.000 -0.058 0.000 0.950 171 F CB 1.680 40.654 39.000 -0.043 0.000 1.374 171 F HN 0.541 nan 8.300 nan 0.000 0.477 172 M N 2.763 122.364 119.600 0.003 0.000 2.321 172 M HA 0.595 5.074 4.480 -0.001 0.000 0.315 172 M C -3.057 173.343 176.300 0.168 0.000 1.052 172 M CA -1.864 53.393 55.300 -0.071 0.000 0.936 172 M CB 2.356 34.938 32.600 -0.030 0.000 1.639 172 M HN 0.393 nan 8.290 nan 0.000 0.433 173 P HA 0.144 nan 4.420 nan 0.000 0.271 173 P C -0.179 177.267 177.300 0.244 0.000 1.220 173 P CA -0.092 63.181 63.100 0.289 0.000 0.768 173 P CB 0.605 32.430 31.700 0.208 0.000 0.848 174 K N 2.567 123.114 120.400 0.246 0.000 2.097 174 K HA -0.244 4.075 4.320 -0.001 0.000 0.223 174 K C 0.795 177.544 176.600 0.249 0.000 1.049 174 K CA 2.216 58.648 56.287 0.241 0.000 0.956 174 K CB -0.800 31.797 32.500 0.163 0.000 0.746 174 K HN 0.576 nan 8.250 nan 0.000 0.461 175 A N 0.537 123.455 122.820 0.163 0.000 2.506 175 A HA 0.339 4.658 4.320 -0.001 0.000 0.320 175 A C 0.533 178.177 177.584 0.100 0.000 1.424 175 A CA 0.327 52.428 52.037 0.107 0.000 1.044 175 A CB 0.736 19.782 19.000 0.075 0.000 1.140 175 A HN 0.312 nan 8.150 nan 0.000 0.538 176 S N 0.709 116.467 115.700 0.096 0.000 6.227 176 S HA -0.164 4.305 4.470 -0.001 0.000 0.066 176 S C 0.956 175.612 174.600 0.094 0.000 1.240 176 S CA 0.599 58.845 58.200 0.076 0.000 1.264 176 S CB -1.382 61.866 63.200 0.080 0.000 1.321 176 S HN 1.063 nan 8.310 nan 0.000 0.472 177 F N 3.665 123.630 119.950 0.025 0.000 2.186 177 F HA 0.255 4.781 4.527 -0.001 0.000 0.299 177 F C 1.613 177.449 175.800 0.060 0.000 1.090 177 F CA 1.891 59.908 58.000 0.030 0.000 1.307 177 F CB -0.336 38.689 39.000 0.041 0.000 1.019 177 F HN 0.331 nan 8.300 nan 0.000 0.489 178 L N -0.454 120.640 121.223 -0.214 0.000 1.993 178 L HA -0.137 4.202 4.340 -0.001 0.000 0.206 178 L C 2.647 179.407 176.870 -0.183 0.000 1.074 178 L CA 1.330 56.014 54.840 -0.261 0.000 0.746 178 L CB -0.761 41.261 42.059 -0.061 0.000 0.896 178 L HN -0.022 nan 8.230 nan 0.000 0.435 179 R N 0.131 120.585 120.500 -0.077 0.000 2.206 179 R HA -0.296 4.043 4.340 -0.001 0.000 0.240 179 R C 2.105 178.373 176.300 -0.055 0.000 1.117 179 R CA 2.303 58.377 56.100 -0.044 0.000 0.915 179 R CB -1.069 29.226 30.300 -0.009 0.000 0.888 179 R HN 0.156 nan 8.270 nan 0.000 0.432 180 L N 1.021 122.216 121.223 -0.046 0.000 1.978 180 L HA -0.368 3.971 4.340 -0.001 0.000 0.235 180 L C 1.765 178.631 176.870 -0.007 0.000 1.094 180 L CA 2.470 57.308 54.840 -0.003 0.000 0.814 180 L CB -1.226 40.851 42.059 0.030 0.000 0.911 180 L HN 0.350 nan 8.230 nan 0.000 0.442 181 N N -0.323 118.326 118.700 -0.086 0.000 2.069 181 N HA -0.256 4.483 4.740 -0.001 0.000 0.196 181 N C 1.745 177.211 175.510 -0.072 0.000 1.024 181 N CA 1.941 54.937 53.050 -0.089 0.000 0.869 181 N CB -0.300 38.009 38.487 -0.297 0.000 1.035 181 N HN 0.542 nan 8.380 nan 0.000 0.434 182 E N 0.530 120.679 120.200 -0.085 0.000 2.033 182 E HA -0.220 4.130 4.350 -0.001 0.000 0.199 182 E C 1.899 178.482 176.600 -0.029 0.000 1.011 182 E CA 1.801 58.169 56.400 -0.052 0.000 0.815 182 E CB -0.161 29.512 29.700 -0.045 0.000 0.755 182 E HN 0.555 nan 8.360 nan 0.000 0.451 183 E N 0.548 120.738 120.200 -0.017 0.000 2.114 183 E HA -0.242 4.107 4.350 -0.001 0.000 0.199 183 E C 2.055 178.654 176.600 -0.002 0.000 1.008 183 E CA 1.070 57.467 56.400 -0.004 0.000 0.810 183 E CB -0.233 29.471 29.700 0.008 0.000 0.739 183 E HN 0.166 nan 8.360 nan 0.000 0.456 184 R N 1.046 121.546 120.500 0.001 0.000 2.127 184 R HA -0.118 4.221 4.340 -0.001 0.000 0.238 184 R C 2.273 178.555 176.300 -0.030 0.000 1.134 184 R CA 1.084 57.175 56.100 -0.013 0.000 0.975 184 R CB -0.441 29.847 30.300 -0.021 0.000 0.865 184 R HN 0.137 nan 8.270 nan 0.000 0.447 185 K N 1.337 121.720 120.400 -0.029 0.000 2.116 185 K HA 0.014 4.333 4.320 -0.001 0.000 0.203 185 K C 1.943 178.531 176.600 -0.020 0.000 1.052 185 K CA 1.230 57.500 56.287 -0.027 0.000 0.952 185 K CB -0.041 32.442 32.500 -0.028 0.000 0.729 185 K HN 0.084 nan 8.250 nan 0.000 0.446 186 A N 2.260 125.071 122.820 -0.016 0.000 1.908 186 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 186 A C 1.507 179.084 177.584 -0.011 0.000 1.181 186 A CA 0.876 52.907 52.037 -0.011 0.000 0.627 186 A CB -0.244 18.751 19.000 -0.008 0.000 0.818 186 A HN 0.254 nan 8.150 nan 0.000 0.445 191 L N 0.286 121.380 121.223 -0.216 0.000 3.976 191 L HA 0.280 4.619 4.340 -0.001 0.000 0.253 191 L C -1.850 174.903 176.870 -0.195 0.000 1.011 191 L CA -0.204 54.529 54.840 -0.179 0.000 1.069 191 L CB 1.163 43.188 42.059 -0.056 0.000 1.791 191 L HN 0.576 nan 8.230 nan 0.000 0.481 192 F N 2.461 122.487 119.950 0.127 0.000 2.399 192 F HA 0.532 5.058 4.527 -0.001 0.000 0.342 192 F C 1.515 177.499 175.800 0.308 0.000 1.106 192 F CA 0.479 58.616 58.000 0.229 0.000 1.196 192 F CB 1.197 40.414 39.000 0.361 0.000 1.163 192 F HN 0.667 nan 8.300 nan 0.000 0.547 193 A N 2.756 125.820 122.820 0.407 0.000 1.851 193 A HA -0.103 4.216 4.320 -0.001 0.000 0.216 193 A C 0.780 178.524 177.584 0.267 0.000 1.195 193 A CA 2.030 54.226 52.037 0.266 0.000 0.622 193 A CB -0.570 18.530 19.000 0.167 0.000 0.831 193 A HN 0.872 nan 8.150 nan 0.000 0.444 194 N N -3.722 115.022 118.700 0.073 0.000 3.179 194 N HA 0.206 4.945 4.740 -0.001 0.000 0.250 194 N C -3.126 171.842 175.510 -0.902 0.000 1.507 194 N CA -0.963 51.791 53.050 -0.492 0.000 0.883 194 N CB 0.711 39.077 38.487 -0.202 0.000 1.435 194 N HN -0.183 nan 8.380 nan 0.000 0.532 195 P HA -0.138 nan 4.420 nan 0.000 0.214 195 P C 1.531 178.671 177.300 -0.268 0.000 1.163 195 P CA 1.435 64.153 63.100 -0.638 0.000 0.883 195 P CB 0.078 31.553 31.700 -0.375 0.000 0.788 196 R N 0.149 120.552 120.500 -0.162 0.000 2.136 196 R HA -0.212 4.128 4.340 -0.001 0.000 0.242 196 R C 1.657 177.925 176.300 -0.054 0.000 1.131 196 R CA 2.272 58.335 56.100 -0.061 0.000 0.937 196 R CB -1.350 28.932 30.300 -0.029 0.000 0.863 196 R HN 0.178 nan 8.270 nan 0.000 0.435 197 N N 0.285 118.961 118.700 -0.040 0.000 2.309 197 N HA -0.082 4.657 4.740 -0.001 0.000 0.182 197 N C 1.561 177.049 175.510 -0.036 0.000 1.018 197 N CA 1.183 54.255 53.050 0.036 0.000 0.876 197 N CB -0.403 38.162 38.487 0.130 0.000 0.972 197 N HN 0.331 nan 8.380 nan 0.000 0.434 198 A N 1.159 123.836 122.820 -0.238 0.000 1.858 198 A HA 0.030 4.349 4.320 -0.001 0.000 0.216 198 A C 2.376 179.742 177.584 -0.363 0.000 1.190 198 A CA 1.988 53.621 52.037 -0.673 0.000 0.617 198 A CB -1.041 17.661 19.000 -0.498 0.000 0.827 198 A HN 0.291 nan 8.150 nan 0.000 0.443 199 A N -0.246 122.464 122.820 -0.184 0.000 1.877 199 A HA 0.137 4.457 4.320 -0.001 0.000 0.216 199 A C 2.513 180.062 177.584 -0.058 0.000 1.186 199 A CA 2.300 54.276 52.037 -0.103 0.000 0.620 199 A CB -1.065 17.908 19.000 -0.045 0.000 0.822 199 A HN 1.116 nan 8.150 nan 0.000 0.443 200 A N -0.581 122.220 122.820 -0.032 0.000 1.930 200 A HA 0.172 4.492 4.320 -0.001 0.000 0.217 200 A C 2.371 179.971 177.584 0.027 0.000 1.175 200 A CA 1.843 53.882 52.037 0.003 0.000 0.627 200 A CB -1.312 17.701 19.000 0.020 0.000 0.815 200 A HN 0.691 nan 8.150 nan 0.000 0.443 201 G N -0.395 108.424 108.800 0.032 0.000 2.453 201 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.215 201 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.215 201 G C 1.839 176.788 174.900 0.083 0.000 1.201 201 G CA 1.318 46.485 45.100 0.111 0.000 0.784 201 G HN 0.481 nan 8.290 nan 0.000 0.545 202 S N 0.708 116.404 115.700 -0.006 0.000 2.365 202 S HA -0.091 4.378 4.470 -0.001 0.000 0.225 202 S C 2.287 176.913 174.600 0.043 0.000 1.039 202 S CA 1.241 59.449 58.200 0.012 0.000 1.033 202 S CB -0.313 62.854 63.200 -0.056 0.000 0.887 202 S HN 0.275 nan 8.310 nan 0.000 0.447 203 L N 0.325 121.561 121.223 0.021 0.000 2.313 203 L HA 0.089 4.428 4.340 -0.001 0.000 0.214 203 L C 2.339 179.234 176.870 0.042 0.000 1.119 203 L CA 0.864 55.717 54.840 0.023 0.000 0.809 203 L CB -0.201 41.849 42.059 -0.014 0.000 0.933 203 L HN 0.112 nan 8.230 nan 0.000 0.449 204 R N 0.115 120.660 120.500 0.075 0.000 2.359 204 R HA 0.039 4.379 4.340 -0.001 0.000 0.231 204 R C 0.125 176.639 176.300 0.357 0.000 0.913 204 R CA -0.149 56.023 56.100 0.120 0.000 1.075 204 R CB 0.242 30.575 30.300 0.056 0.000 1.087 204 R HN 0.348 nan 8.270 nan 0.000 0.515 205 Q N -0.460 119.521 119.800 0.302 0.000 2.221 205 Q HA 0.160 4.499 4.340 -0.001 0.000 0.242 205 Q C 0.672 176.840 176.000 0.280 0.000 0.940 205 Q CA -0.165 55.789 55.803 0.253 0.000 0.896 205 Q CB 0.592 29.423 28.738 0.155 0.000 1.226 205 Q HN -0.021 nan 8.270 nan 0.000 0.463 206 L N -0.414 120.815 121.223 0.011 0.000 2.552 206 L HA 0.127 4.466 4.340 -0.001 0.000 0.227 206 L C 0.279 177.129 176.870 -0.033 0.000 1.146 206 L CA 0.425 55.154 54.840 -0.186 0.000 0.858 206 L CB 0.010 41.868 42.059 -0.334 0.000 0.969 206 L HN 0.701 nan 8.230 nan 0.000 0.451 207 D N -0.182 120.236 120.400 0.031 0.000 2.373 207 D HA 0.168 4.808 4.640 -0.001 0.000 0.227 207 D C -1.677 174.657 176.300 0.057 0.000 1.091 207 D CA -2.316 51.703 54.000 0.031 0.000 0.840 207 D CB 1.766 42.579 40.800 0.023 0.000 1.060 207 D HN -0.201 nan 8.370 nan 0.000 0.502 208 P HA -0.171 nan 4.420 nan 0.000 0.215 208 P C 0.863 178.191 177.300 0.047 0.000 1.157 208 P CA 1.501 64.638 63.100 0.062 0.000 0.874 208 P CB 0.250 31.984 31.700 0.057 0.000 0.790 209 K N -0.399 120.023 120.400 0.037 0.000 2.280 209 K HA -0.069 4.251 4.320 -0.001 0.000 0.202 209 K C 1.937 178.557 176.600 0.034 0.000 1.047 209 K CA 1.352 57.658 56.287 0.031 0.000 0.942 209 K CB -0.718 31.798 32.500 0.026 0.000 0.739 209 K HN 0.178 nan 8.250 nan 0.000 0.457 210 V N -1.063 118.876 119.914 0.042 0.000 3.052 210 V HA 0.085 4.204 4.120 -0.001 0.000 0.254 210 V C 2.083 178.203 176.094 0.043 0.000 1.100 210 V CA 1.261 63.590 62.300 0.047 0.000 1.112 210 V CB -0.009 31.850 31.823 0.060 0.000 0.738 210 V HN 0.176 nan 8.190 nan 0.000 0.469 211 A N 1.187 124.033 122.820 0.043 0.000 1.858 211 A HA 0.015 4.334 4.320 -0.001 0.000 0.216 211 A C 2.562 180.150 177.584 0.006 0.000 1.190 211 A CA 2.394 54.448 52.037 0.027 0.000 0.617 211 A CB -1.376 17.646 19.000 0.036 0.000 0.827 211 A HN 1.115 nan 8.150 nan 0.000 0.443 212 A N 0.129 122.957 122.820 0.012 0.000 2.032 212 A HA -0.137 4.182 4.320 -0.001 0.000 0.221 212 A C 2.401 179.984 177.584 -0.002 0.000 1.165 212 A CA 2.474 54.511 52.037 -0.000 0.000 0.645 212 A CB -0.849 18.158 19.000 0.011 0.000 0.807 212 A HN 1.117 nan 8.150 nan 0.000 0.453 213 S N -1.211 114.495 115.700 0.009 0.000 2.528 213 S HA 0.043 4.513 4.470 -0.001 0.000 0.219 213 S C 1.527 176.132 174.600 0.008 0.000 0.985 213 S CA 0.134 58.342 58.200 0.014 0.000 0.914 213 S CB -0.175 63.040 63.200 0.025 0.000 0.776 213 S HN 0.562 nan 8.310 nan 0.000 0.526 214 R N 1.171 121.669 120.500 -0.003 0.000 2.320 214 R HA 0.201 4.540 4.340 -0.001 0.000 0.211 214 R C -0.096 176.181 176.300 -0.039 0.000 0.931 214 R CA 0.135 56.224 56.100 -0.017 0.000 1.071 214 R CB -0.534 29.748 30.300 -0.030 0.000 1.025 214 R HN 0.607 nan 8.270 nan 0.000 0.495 215 Q N 1.030 120.804 119.800 -0.043 0.000 2.443 215 Q HA -0.174 4.165 4.340 -0.001 0.000 0.337 215 Q C -0.597 175.328 176.000 -0.126 0.000 1.401 215 Q CA 0.407 56.173 55.803 -0.062 0.000 0.943 215 Q CB -1.642 27.079 28.738 -0.027 0.000 1.177 215 Q HN 0.379 nan 8.270 nan 0.000 0.394 216 L N 0.040 121.166 121.223 -0.163 0.000 2.466 216 L HA 0.417 4.756 4.340 -0.001 0.000 0.257 216 L C 0.582 177.222 176.870 -0.383 0.000 1.189 216 L CA -0.031 54.652 54.840 -0.260 0.000 0.813 216 L CB 0.523 42.468 42.059 -0.190 0.000 1.118 216 L HN 0.214 nan 8.230 nan 0.000 0.471 217 D N 0.648 120.644 120.400 -0.673 0.000 2.579 217 D HA 0.671 5.310 4.640 -0.001 0.000 0.257 217 D C -1.617 174.253 176.300 -0.717 0.000 1.176 217 D CA -0.401 53.133 54.000 -0.777 0.000 0.914 217 D CB 2.538 42.702 40.800 -1.059 0.000 1.431 217 D HN 0.353 nan 8.370 nan 0.000 0.454 218 L N 1.018 122.013 121.223 -0.381 0.000 2.506 218 L HA 0.578 4.917 4.340 -0.001 0.000 0.257 218 L C -1.812 175.091 176.870 0.055 0.000 0.964 218 L CA -0.659 54.151 54.840 -0.050 0.000 0.836 218 L CB 1.794 43.842 42.059 -0.018 0.000 1.384 218 L HN 0.218 nan 8.230 nan 0.000 0.410 219 F N 3.625 123.701 119.950 0.209 0.000 2.460 219 F HA 0.490 5.016 4.527 -0.001 0.000 0.341 219 F C -0.069 175.779 175.800 0.080 0.000 1.130 219 F CA -0.815 57.253 58.000 0.113 0.000 0.962 219 F CB 1.994 41.006 39.000 0.020 0.000 1.171 219 F HN 0.018 nan 8.300 nan 0.000 0.436 220 V N 5.814 125.854 119.914 0.209 0.000 2.488 220 V HA -0.001 4.118 4.120 -0.001 0.000 0.277 220 V C 0.139 176.254 176.094 0.035 0.000 1.046 220 V CA 0.014 62.293 62.300 -0.036 0.000 0.986 220 V CB 0.383 32.047 31.823 -0.264 0.000 0.989 220 V HN 0.755 nan 8.190 nan 0.000 0.475 221 Y N 2.374 122.672 120.300 -0.004 0.000 2.563 221 Y HA 0.768 5.317 4.550 -0.001 0.000 0.250 221 Y C 0.469 176.439 175.900 0.117 0.000 1.126 221 Y CA -0.357 57.769 58.100 0.042 0.000 1.231 221 Y CB 0.313 38.800 38.460 0.045 0.000 1.288 221 Y HN 0.621 nan 8.280 nan 0.000 0.537 222 G N 0.638 109.413 108.800 -0.041 0.000 2.576 222 G HA2 0.499 4.458 3.960 -0.001 0.000 0.290 222 G HA3 0.499 4.458 3.960 -0.001 0.000 0.290 222 G C -2.702 172.178 174.900 -0.034 0.000 1.442 222 G CA -0.934 44.227 45.100 0.102 0.000 0.792 222 G HN 0.107 nan 8.290 nan 0.000 0.491 223 L N 1.357 122.617 121.223 0.062 0.000 2.342 223 L HA 0.815 5.154 4.340 -0.001 0.000 0.276 223 L C 0.728 177.613 176.870 0.025 0.000 0.997 223 L CA -0.757 54.106 54.840 0.038 0.000 0.838 223 L CB 0.720 42.840 42.059 0.101 0.000 1.224 223 L HN 1.097 nan 8.230 nan 0.000 0.416 224 A N 3.027 125.852 122.820 0.008 0.000 2.475 224 A HA 0.178 4.497 4.320 -0.001 0.000 0.239 224 A C 0.639 178.223 177.584 0.000 0.000 1.087 224 A CA 0.346 52.386 52.037 0.005 0.000 0.779 224 A CB -0.183 18.825 19.000 0.013 0.000 1.036 224 A HN 0.876 nan 8.150 nan 0.000 0.506 225 D N -0.467 119.921 120.400 -0.020 0.000 2.730 225 D HA -0.232 4.407 4.640 -0.001 0.000 0.227 225 D C 1.306 177.593 176.300 -0.022 0.000 1.196 225 D CA 1.077 55.062 54.000 -0.026 0.000 0.620 225 D CB -0.880 39.919 40.800 -0.001 0.000 1.012 225 D HN 0.791 nan 8.370 nan 0.000 0.411 226 A N 0.190 122.989 122.820 -0.036 0.000 2.019 226 A HA -0.206 4.113 4.320 -0.001 0.000 0.219 226 A C 2.082 179.688 177.584 0.036 0.000 1.164 226 A CA 1.301 53.348 52.037 0.017 0.000 0.644 226 A CB 0.035 19.118 19.000 0.139 0.000 0.805 226 A HN 0.455 nan 8.150 nan 0.000 0.449 227 E N 0.020 120.216 120.200 -0.007 0.000 2.072 227 E HA -0.082 4.267 4.350 -0.001 0.000 0.190 227 E C 2.281 178.882 176.600 0.001 0.000 0.982 227 E CA 0.937 57.350 56.400 0.022 0.000 0.803 227 E CB -0.363 29.323 29.700 -0.023 0.000 0.755 227 E HN 0.588 nan 8.360 nan 0.000 0.453 228 A N 1.572 124.385 122.820 -0.011 0.000 2.019 228 A HA -0.107 4.212 4.320 -0.001 0.000 0.219 228 A C 2.140 179.719 177.584 -0.008 0.000 1.164 228 A CA 0.909 52.943 52.037 -0.006 0.000 0.644 228 A CB -0.507 18.493 19.000 -0.001 0.000 0.805 228 A HN 0.136 nan 8.150 nan 0.000 0.449 229 L N -1.435 119.773 121.223 -0.026 0.000 2.591 229 L HA 0.180 4.519 4.340 -0.001 0.000 0.228 229 L C 1.645 178.462 176.870 -0.088 0.000 1.133 229 L CA 0.547 55.355 54.840 -0.053 0.000 0.880 229 L CB -0.093 41.913 42.059 -0.089 0.000 1.033 229 L HN 0.595 nan 8.230 nan 0.000 0.450 230 G N 0.025 108.789 108.800 -0.060 0.000 2.175 230 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.244 230 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.244 230 G C 0.286 175.132 174.900 -0.089 0.000 0.982 230 G CA -0.433 44.630 45.100 -0.061 0.000 0.641 230 G HN 0.127 nan 8.290 nan 0.000 0.527 231 I N 0.873 121.385 120.570 -0.097 0.000 2.519 231 I HA 0.542 4.711 4.170 -0.001 0.000 0.287 231 I C 1.234 177.297 176.117 -0.091 0.000 1.047 231 I CA 0.538 61.765 61.300 -0.122 0.000 1.381 231 I CB 1.233 39.149 38.000 -0.140 0.000 1.417 231 I HN 0.329 nan 8.210 nan 0.000 0.540 232 A N 3.977 126.594 122.820 -0.339 0.000 2.545 232 A HA 0.379 4.698 4.320 -0.001 0.000 0.263 232 A C 0.564 177.528 177.584 -1.033 0.000 1.202 232 A CA -0.032 51.734 52.037 -0.451 0.000 0.959 232 A CB 0.347 19.220 19.000 -0.212 0.000 1.124 232 A HN 0.642 nan 8.150 nan 0.000 0.543 233 S N -2.150 112.732 115.700 -1.364 0.000 2.537 233 S HA 0.434 4.904 4.470 -0.001 0.000 0.270 233 S C 0.414 174.562 174.600 -0.753 0.000 1.142 233 S CA -0.351 57.244 58.200 -1.008 0.000 0.870 233 S CB 0.976 63.917 63.200 -0.432 0.000 1.112 233 S HN 0.395 nan 8.310 nan 0.000 0.466 234 H N 2.919 121.782 119.070 -0.345 0.000 2.357 234 H HA 0.011 4.566 4.556 -0.001 0.000 0.301 234 H C 2.014 177.331 175.328 -0.019 0.000 1.082 234 H CA 2.974 59.046 56.048 0.040 0.000 1.342 234 H CB -0.332 29.516 29.762 0.144 0.000 1.389 234 H HN 0.549 nan 8.280 nan 0.000 0.511 235 S N -0.189 115.425 115.700 -0.143 0.000 2.419 235 S HA -0.172 4.298 4.470 -0.001 0.000 0.233 235 S C 2.015 176.533 174.600 -0.137 0.000 1.016 235 S CA 1.227 59.323 58.200 -0.173 0.000 0.974 235 S CB -0.144 62.991 63.200 -0.109 0.000 0.786 235 S HN 0.688 nan 8.310 nan 0.000 0.492 236 E N 1.729 121.836 120.200 -0.155 0.000 2.216 236 E HA 0.030 4.379 4.350 -0.001 0.000 0.192 236 E C 2.066 178.643 176.600 -0.039 0.000 0.988 236 E CA 0.639 56.974 56.400 -0.108 0.000 0.834 236 E CB -0.326 29.281 29.700 -0.156 0.000 0.772 236 E HN 0.554 nan 8.360 nan 0.000 0.479 237 A N 1.731 124.535 122.820 -0.027 0.000 1.851 237 A HA -0.184 4.135 4.320 -0.001 0.000 0.216 237 A C 2.223 179.874 177.584 0.113 0.000 1.195 237 A CA 1.516 53.607 52.037 0.089 0.000 0.622 237 A CB -0.890 18.249 19.000 0.231 0.000 0.831 237 A HN 0.304 nan 8.150 nan 0.000 0.444 238 L N -0.512 120.702 121.223 -0.015 0.000 1.990 238 L HA -0.258 4.082 4.340 -0.001 0.000 0.213 238 L C 2.315 179.213 176.870 0.046 0.000 1.072 238 L CA 1.785 56.616 54.840 -0.014 0.000 0.755 238 L CB -1.050 40.937 42.059 -0.120 0.000 0.889 238 L HN 0.294 nan 8.230 nan 0.000 0.432 239 D N -0.769 119.648 120.400 0.029 0.000 2.116 239 D HA -0.261 4.379 4.640 -0.001 0.000 0.193 239 D C 1.936 178.297 176.300 0.103 0.000 0.998 239 D CA 1.489 55.520 54.000 0.050 0.000 0.836 239 D CB -0.346 40.472 40.800 0.032 0.000 0.951 239 D HN 0.357 nan 8.370 nan 0.000 0.449 240 Y N 1.052 121.351 120.300 -0.001 0.000 2.165 240 Y HA -0.158 4.391 4.550 -0.001 0.000 0.286 240 Y C 2.192 178.124 175.900 0.053 0.000 1.155 240 Y CA 1.293 59.402 58.100 0.016 0.000 1.164 240 Y CB -0.390 38.081 38.460 0.017 0.000 0.978 240 Y HN -0.054 nan 8.280 nan 0.000 0.513 241 L N 0.114 121.449 121.223 0.186 0.000 2.083 241 L HA -0.250 4.089 4.340 -0.001 0.000 0.209 241 L C 2.730 179.710 176.870 0.184 0.000 1.083 241 L CA 1.892 56.844 54.840 0.187 0.000 0.752 241 L CB -0.582 41.555 42.059 0.130 0.000 0.899 241 L HN 0.358 nan 8.230 nan 0.000 0.433 242 Q N 0.059 119.927 119.800 0.114 0.000 2.016 242 Q HA -0.225 4.114 4.340 -0.001 0.000 0.200 242 Q C 2.286 178.301 176.000 0.025 0.000 0.978 242 Q CA 1.679 57.544 55.803 0.103 0.000 0.833 242 Q CB -0.138 28.655 28.738 0.092 0.000 0.895 242 Q HN 0.481 nan 8.270 nan 0.000 0.427 243 A N 0.925 123.725 122.820 -0.035 0.000 2.042 243 A HA -0.188 4.131 4.320 -0.001 0.000 0.222 243 A C 1.988 179.449 177.584 -0.205 0.000 1.167 243 A CA 1.362 53.334 52.037 -0.107 0.000 0.649 243 A CB -0.685 18.247 19.000 -0.113 0.000 0.809 243 A HN 0.499 nan 8.150 nan 0.000 0.457 244 L N -2.237 118.831 121.223 -0.257 0.000 2.395 244 L HA 0.151 4.490 4.340 -0.001 0.000 0.218 244 L C 1.746 178.355 176.870 -0.434 0.000 1.130 244 L CA 0.717 55.340 54.840 -0.363 0.000 0.826 244 L CB -0.002 41.808 42.059 -0.415 0.000 0.941 244 L HN 0.621 nan 8.230 nan 0.000 0.451 245 G N -1.654 106.959 108.800 -0.312 0.000 2.227 245 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.168 245 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.168 245 G C 0.045 174.898 174.900 -0.077 0.000 1.006 245 G CA -0.748 44.187 45.100 -0.276 0.000 0.684 245 G HN 0.021 nan 8.290 nan 0.000 0.489 246 F N 1.206 121.163 119.950 0.010 0.000 2.378 246 F HA 0.562 5.088 4.527 -0.001 0.000 0.319 246 F C 1.156 177.021 175.800 0.108 0.000 1.155 246 F CA -0.250 57.768 58.000 0.031 0.000 1.157 246 F CB 0.770 39.758 39.000 -0.021 0.000 1.252 246 F HN -0.234 nan 8.300 nan 0.000 0.550 247 K N 1.511 122.126 120.400 0.360 0.000 2.262 247 K HA 0.442 4.762 4.320 -0.001 0.000 0.282 247 K C -1.289 175.519 176.600 0.347 0.000 1.066 247 K CA -0.276 56.197 56.287 0.310 0.000 0.901 247 K CB 1.029 33.699 32.500 0.282 0.000 1.089 247 K HN 0.308 nan 8.250 nan 0.000 0.476 248 V N 3.860 123.925 119.914 0.251 0.000 2.459 248 V HA 0.110 4.229 4.120 -0.001 0.000 0.295 248 V C 0.123 176.202 176.094 -0.025 0.000 1.029 248 V CA -1.084 61.293 62.300 0.128 0.000 0.874 248 V CB 1.526 33.395 31.823 0.076 0.000 0.985 248 V HN 0.773 nan 8.190 nan 0.000 0.438 249 N N 6.360 124.834 118.700 -0.377 0.000 2.411 249 N HA 0.069 4.809 4.740 -0.001 0.000 0.261 249 N C -1.457 173.873 175.510 -0.301 0.000 1.248 249 N CA -0.764 51.814 53.050 -0.788 0.000 0.885 249 N CB 0.976 38.727 38.487 -1.227 0.000 1.062 249 N HN 0.445 nan 8.380 nan 0.000 0.471 250 P HA 0.033 nan 4.420 nan 0.000 0.249 250 P C -0.347 176.949 177.300 -0.006 0.000 1.229 250 P CA 0.572 63.652 63.100 -0.033 0.000 0.788 250 P CB 0.441 32.164 31.700 0.039 0.000 1.072 251 E N 0.476 120.641 120.200 -0.057 0.000 2.465 251 E HA 0.026 4.376 4.350 -0.001 0.000 0.191 251 E C 1.067 177.746 176.600 0.131 0.000 1.053 251 E CA -0.064 56.349 56.400 0.022 0.000 0.869 251 E CB -0.248 29.322 29.700 -0.216 0.000 0.977 251 E HN 0.494 nan 8.360 nan 0.000 0.483 252 R N 0.954 121.475 120.500 0.034 0.000 2.590 252 R HA 0.368 4.708 4.340 -0.001 0.000 0.274 252 R C -0.334 176.006 176.300 0.067 0.000 1.061 252 R CA -0.094 56.018 56.100 0.020 0.000 1.081 252 R CB 0.711 30.969 30.300 -0.070 0.000 0.984 252 R HN -0.243 nan 8.270 nan 0.000 0.448 253 R N 1.674 122.162 120.500 -0.020 0.000 2.651 253 R HA 0.298 4.638 4.340 -0.001 0.000 0.278 253 R C -1.057 175.193 176.300 -0.084 0.000 1.010 253 R CA -0.737 55.371 56.100 0.013 0.000 0.896 253 R CB 1.799 32.238 30.300 0.233 0.000 1.211 253 R HN 0.688 nan 8.270 nan 0.000 0.456 254 R N 1.832 122.319 120.500 -0.021 0.000 2.347 254 R HA 0.341 4.680 4.340 -0.001 0.000 0.304 254 R C -0.776 175.533 176.300 0.015 0.000 1.072 254 R CA 0.027 56.121 56.100 -0.009 0.000 0.980 254 R CB 0.699 30.997 30.300 -0.002 0.000 0.986 254 R HN 0.424 nan 8.270 nan 0.000 0.448 255 C N 3.215 122.541 119.300 0.043 0.000 2.301 255 C HA 0.340 4.799 4.460 -0.001 0.000 0.323 255 C C 1.570 176.634 174.990 0.123 0.000 1.265 255 C CA -0.508 58.562 59.018 0.087 0.000 1.503 255 C CB 0.789 28.586 27.740 0.095 0.000 2.195 255 C HN 1.005 nan 8.230 nan 0.000 0.477 256 A N 3.915 126.784 122.820 0.082 0.000 1.933 256 A HA -0.034 4.285 4.320 -0.001 0.000 0.218 256 A C 0.895 178.533 177.584 0.091 0.000 1.175 256 A CA 1.524 53.594 52.037 0.054 0.000 0.628 256 A CB -0.186 18.834 19.000 0.032 0.000 0.814 256 A HN 0.968 nan 8.150 nan 0.000 0.444 257 N N -3.149 115.645 118.700 0.155 0.000 3.243 257 N HA 0.247 4.986 4.740 -0.001 0.000 0.280 257 N C 0.356 176.015 175.510 0.249 0.000 1.545 257 N CA -0.413 52.761 53.050 0.206 0.000 0.854 257 N CB 0.549 39.102 38.487 0.112 0.000 1.612 257 N HN -0.101 nan 8.380 nan 0.000 0.577 258 I N 1.336 122.041 120.570 0.225 0.000 2.335 258 I HA -0.222 3.948 4.170 -0.001 0.000 0.251 258 I C 1.364 177.520 176.117 0.066 0.000 1.129 258 I CA 1.588 62.957 61.300 0.115 0.000 1.402 258 I CB -0.708 37.353 38.000 0.101 0.000 1.069 258 I HN 0.507 nan 8.210 nan 0.000 0.424 259 D N 0.519 120.963 120.400 0.074 0.000 2.104 259 D HA -0.197 4.442 4.640 -0.001 0.000 0.194 259 D C 2.124 178.459 176.300 0.058 0.000 0.994 259 D CA 1.590 55.623 54.000 0.054 0.000 0.830 259 D CB -0.237 40.593 40.800 0.049 0.000 0.959 259 D HN 0.528 nan 8.370 nan 0.000 0.452 260 E N 0.201 120.447 120.200 0.076 0.000 2.204 260 E HA -0.073 4.277 4.350 -0.001 0.000 0.194 260 E C 2.216 178.876 176.600 0.101 0.000 0.989 260 E CA 0.203 56.657 56.400 0.090 0.000 0.824 260 E CB 0.138 29.896 29.700 0.096 0.000 0.756 260 E HN 0.066 nan 8.360 nan 0.000 0.477 261 V N 1.874 121.825 119.914 0.060 0.000 2.219 261 V HA -0.307 3.812 4.120 -0.001 0.000 0.248 261 V C 2.300 178.408 176.094 0.023 0.000 1.053 261 V CA 1.927 64.223 62.300 -0.007 0.000 1.009 261 V CB -0.399 31.351 31.823 -0.122 0.000 0.636 261 V HN 0.253 nan 8.190 nan 0.000 0.445 262 I N 0.118 120.683 120.570 -0.008 0.000 2.248 262 I HA -0.309 3.861 4.170 -0.001 0.000 0.248 262 I C 2.589 178.719 176.117 0.023 0.000 1.107 262 I CA 1.586 62.872 61.300 -0.024 0.000 1.373 262 I CB -0.602 37.390 38.000 -0.015 0.000 1.055 262 I HN 0.340 nan 8.210 nan 0.000 0.418 263 A N 0.523 123.378 122.820 0.058 0.000 1.858 263 A HA -0.274 4.046 4.320 -0.001 0.000 0.216 263 A C 2.256 179.908 177.584 0.113 0.000 1.190 263 A CA 1.589 53.663 52.037 0.062 0.000 0.617 263 A CB -1.118 17.919 19.000 0.062 0.000 0.827 263 A HN 0.429 nan 8.150 nan 0.000 0.443 264 F N 0.570 120.536 119.950 0.027 0.000 2.120 264 F HA -0.192 4.335 4.527 -0.001 0.000 0.300 264 F C 2.248 178.128 175.800 0.133 0.000 1.095 264 F CA 2.004 60.063 58.000 0.100 0.000 1.249 264 F CB -0.116 38.951 39.000 0.112 0.000 0.995 264 F HN 0.038 nan 8.300 nan 0.000 0.480 265 V N -0.885 119.172 119.914 0.238 0.000 2.626 265 V HA -0.246 3.873 4.120 -0.001 0.000 0.252 265 V C 2.478 178.659 176.094 0.145 0.000 1.067 265 V CA 1.839 64.181 62.300 0.070 0.000 1.081 265 V CB -0.553 31.046 31.823 -0.374 0.000 0.686 265 V HN 0.534 nan 8.190 nan 0.000 0.468 266 S N -0.230 115.506 115.700 0.061 0.000 2.406 266 S HA -0.168 4.301 4.470 -0.001 0.000 0.224 266 S C 2.030 176.621 174.600 -0.016 0.000 1.030 266 S CA 1.290 59.513 58.200 0.038 0.000 0.958 266 S CB -0.181 63.005 63.200 -0.024 0.000 0.811 266 S HN 0.726 nan 8.310 nan 0.000 0.489 267 E N -0.550 119.567 120.200 -0.138 0.000 2.085 267 E HA -0.194 4.156 4.350 -0.001 0.000 0.194 267 E C 1.568 177.796 176.600 -0.619 0.000 0.994 267 E CA 1.486 57.644 56.400 -0.403 0.000 0.801 267 E CB -0.371 29.017 29.700 -0.519 0.000 0.743 267 E HN 0.794 nan 8.360 nan 0.000 0.453 268 W N 0.103 121.352 121.300 -0.084 0.000 2.523 268 W HA -0.035 4.624 4.660 -0.001 0.000 0.278 268 W C 2.502 179.026 176.519 0.008 0.000 1.236 268 W CA 0.762 58.102 57.345 -0.008 0.000 1.306 268 W CB -0.343 29.139 29.460 0.036 0.000 1.101 268 W HN 0.300 nan 8.180 nan 0.000 0.577 269 H N 1.437 120.559 119.070 0.087 0.000 2.353 269 H HA -0.201 4.354 4.556 -0.001 0.000 0.298 269 H C 1.285 176.413 175.328 -0.334 0.000 1.103 269 H CA 2.343 58.096 56.048 -0.493 0.000 1.293 269 H CB -0.310 29.322 29.762 -0.218 0.000 1.372 269 H HN 0.245 nan 8.280 nan 0.000 0.501 270 D N -0.599 119.769 120.400 -0.052 0.000 2.367 270 D HA -0.008 4.632 4.640 -0.001 0.000 0.207 270 D C 1.801 177.987 176.300 -0.189 0.000 1.034 270 D CA 0.150 54.084 54.000 -0.111 0.000 0.861 270 D CB -0.274 40.543 40.800 0.029 0.000 0.943 270 D HN 0.217 nan 8.370 nan 0.000 0.515 271 K N 0.196 120.440 120.400 -0.261 0.000 2.404 271 K HA 0.103 4.422 4.320 -0.001 0.000 0.194 271 K C 1.969 178.518 176.600 -0.085 0.000 1.023 271 K CA -0.122 55.985 56.287 -0.301 0.000 1.094 271 K CB 0.345 32.403 32.500 -0.736 0.000 0.841 271 K HN 0.131 nan 8.250 nan 0.000 0.523 272 R N 1.022 121.513 120.500 -0.015 0.000 2.081 272 R HA -0.052 4.288 4.340 -0.001 0.000 0.235 272 R C -1.154 175.133 176.300 -0.022 0.000 1.131 272 R CA 1.028 57.169 56.100 0.068 0.000 0.960 272 R CB -1.215 29.079 30.300 -0.009 0.000 0.856 272 R HN -0.002 nan 8.270 nan 0.000 0.436 273 P HA -0.162 nan 4.420 nan 0.000 0.215 273 P C 0.568 177.842 177.300 -0.043 0.000 1.153 273 P CA 1.518 64.579 63.100 -0.065 0.000 0.853 273 P CB -0.146 31.507 31.700 -0.078 0.000 0.788 274 Q N -1.411 118.365 119.800 -0.040 0.000 2.541 274 Q HA -0.017 4.323 4.340 -0.001 0.000 0.215 274 Q C 0.097 176.077 176.000 -0.032 0.000 0.977 274 Q CA 0.154 55.939 55.803 -0.029 0.000 0.934 274 Q CB -0.343 28.376 28.738 -0.031 0.000 0.988 274 Q HN 0.198 nan 8.270 nan 0.000 0.521 275 L N 2.035 123.217 121.223 -0.068 0.000 2.350 275 L HA 0.139 4.479 4.340 -0.001 0.000 0.275 275 L C -1.334 175.394 176.870 -0.236 0.000 1.099 275 L CA -2.275 52.429 54.840 -0.228 0.000 0.808 275 L CB 0.720 42.508 42.059 -0.451 0.000 1.149 275 L HN -0.045 nan 8.230 nan 0.000 0.442 276 P HA -0.058 nan 4.420 nan 0.000 0.237 276 P C -0.821 176.515 177.300 0.059 0.000 1.178 276 P CA 0.912 63.986 63.100 -0.043 0.000 0.766 276 P CB 0.050 31.793 31.700 0.073 0.000 0.876 277 Y N -2.424 117.942 120.300 0.110 0.000 2.570 277 Y HA 0.683 5.233 4.550 -0.001 0.000 0.345 277 Y C -0.130 175.772 175.900 0.003 0.000 1.014 277 Y CA -2.107 56.033 58.100 0.066 0.000 1.063 277 Y CB 0.659 39.034 38.460 -0.141 0.000 1.272 277 Y HN -0.341 nan 8.280 nan 0.000 0.477 278 E N 2.785 123.092 120.200 0.178 0.000 2.167 278 E HA 0.394 4.744 4.350 -0.001 0.000 0.284 278 E C -0.816 175.852 176.600 0.113 0.000 1.016 278 E CA -0.627 55.830 56.400 0.094 0.000 0.817 278 E CB 1.082 30.813 29.700 0.052 0.000 1.080 278 E HN 0.664 nan 8.360 nan 0.000 0.397 279 I N 0.512 121.153 120.570 0.119 0.000 2.377 279 I HA 0.366 4.535 4.170 -0.001 0.000 0.293 279 I C 0.238 176.469 176.117 0.191 0.000 0.987 279 I CA -0.582 60.805 61.300 0.144 0.000 1.185 279 I CB 1.802 39.902 38.000 0.167 0.000 1.341 279 I HN 0.354 nan 8.210 nan 0.000 0.455 280 D N 3.785 124.276 120.400 0.151 0.000 2.323 280 D HA 0.305 4.945 4.640 -0.001 0.000 0.209 280 D C 0.663 177.039 176.300 0.126 0.000 0.973 280 D CA 1.353 55.436 54.000 0.138 0.000 0.874 280 D CB 0.596 41.415 40.800 0.031 0.000 0.930 280 D HN 1.001 nan 8.370 nan 0.000 0.521 281 G N -0.815 108.000 108.800 0.024 0.000 2.373 281 G HA2 0.196 4.155 3.960 -0.001 0.000 0.250 281 G HA3 0.196 4.155 3.960 -0.001 0.000 0.250 281 G C -1.722 172.975 174.900 -0.338 0.000 1.304 281 G CA -0.559 44.282 45.100 -0.432 0.000 0.948 281 G HN -0.008 nan 8.290 nan 0.000 0.474 282 I N 0.824 121.248 120.570 -0.243 0.000 2.610 282 I HA 0.432 4.602 4.170 -0.001 0.000 0.289 282 I C -0.183 175.847 176.117 -0.144 0.000 1.163 282 I CA -0.661 60.557 61.300 -0.135 0.000 1.044 282 I CB 1.423 39.383 38.000 -0.068 0.000 1.251 282 I HN 0.374 nan 8.210 nan 0.000 0.424 283 V N 6.966 126.783 119.914 -0.161 0.000 2.465 283 V HA 0.443 4.562 4.120 -0.001 0.000 0.279 283 V C 0.117 176.103 176.094 -0.180 0.000 1.045 283 V CA -0.324 61.860 62.300 -0.193 0.000 0.938 283 V CB 1.714 33.421 31.823 -0.193 0.000 0.986 283 V HN 0.439 nan 8.190 nan 0.000 0.467 284 I N 5.542 125.978 120.570 -0.224 0.000 2.465 284 I HA 0.526 4.695 4.170 -0.001 0.000 0.291 284 I C -0.076 176.024 176.117 -0.029 0.000 1.014 284 I CA -0.273 60.916 61.300 -0.185 0.000 1.093 284 I CB 1.665 39.452 38.000 -0.356 0.000 1.267 284 I HN 0.521 nan 8.210 nan 0.000 0.431 285 K N 4.573 125.089 120.400 0.194 0.000 2.426 285 K HA 0.614 4.933 4.320 -0.001 0.000 0.251 285 K C -1.225 175.713 176.600 0.565 0.000 0.941 285 K CA -1.011 55.522 56.287 0.411 0.000 0.808 285 K CB 2.814 35.525 32.500 0.351 0.000 1.265 285 K HN 0.169 nan 8.250 nan 0.000 0.432 286 V N 2.849 123.136 119.914 0.622 0.000 2.479 286 V HA -0.094 4.025 4.120 -0.001 0.000 0.281 286 V C 1.115 177.308 176.094 0.165 0.000 1.031 286 V CA 0.433 62.920 62.300 0.313 0.000 1.038 286 V CB 0.801 32.770 31.823 0.245 0.000 0.981 286 V HN 0.833 nan 8.190 nan 0.000 0.478 287 D N 3.089 123.533 120.400 0.073 0.000 2.084 287 D HA -0.107 4.532 4.640 -0.001 0.000 0.194 287 D C 1.540 177.831 176.300 -0.015 0.000 0.990 287 D CA 1.265 55.305 54.000 0.066 0.000 0.826 287 D CB 0.122 40.928 40.800 0.009 0.000 0.971 287 D HN 0.595 nan 8.370 nan 0.000 0.453 288 S N -0.568 115.088 115.700 -0.074 0.000 2.549 288 S HA -0.030 4.439 4.470 -0.001 0.000 0.286 288 S C 1.093 175.683 174.600 -0.016 0.000 1.314 288 S CA -0.553 57.583 58.200 -0.106 0.000 1.062 288 S CB -0.083 63.057 63.200 -0.100 0.000 0.865 288 S HN 0.033 nan 8.310 nan 0.000 0.498 289 F N 3.325 123.159 119.950 -0.192 0.000 2.325 289 F HA 0.118 4.644 4.527 -0.001 0.000 0.299 289 F C 2.439 178.104 175.800 -0.226 0.000 1.090 289 F CA 0.467 58.313 58.000 -0.256 0.000 1.392 289 F CB -1.608 37.271 39.000 -0.202 0.000 1.053 289 F HN 0.752 nan 8.300 nan 0.000 0.521 290 A N -0.135 122.690 122.820 0.010 0.000 1.897 290 A HA -0.169 4.151 4.320 -0.001 0.000 0.215 290 A C 2.126 179.674 177.584 -0.060 0.000 1.181 290 A CA 1.115 53.134 52.037 -0.031 0.000 0.620 290 A CB -0.655 18.325 19.000 -0.034 0.000 0.821 290 A HN 0.405 nan 8.150 nan 0.000 0.443 291 Q N -0.437 119.320 119.800 -0.072 0.000 2.167 291 Q HA -0.188 4.152 4.340 -0.001 0.000 0.202 291 Q C 2.172 178.119 176.000 -0.088 0.000 0.970 291 Q CA 1.386 57.149 55.803 -0.067 0.000 0.855 291 Q CB -0.236 28.460 28.738 -0.069 0.000 0.911 291 Q HN 0.743 nan 8.270 nan 0.000 0.438 292 Q N 0.220 119.886 119.800 -0.224 0.000 2.112 292 Q HA -0.173 4.166 4.340 -0.001 0.000 0.206 292 Q C 2.165 178.026 176.000 -0.232 0.000 0.987 292 Q CA 0.928 56.432 55.803 -0.498 0.000 0.858 292 Q CB -0.047 28.017 28.738 -1.124 0.000 0.905 292 Q HN 0.170 nan 8.270 nan 0.000 0.420 293 R N 0.283 120.686 120.500 -0.160 0.000 2.083 293 R HA -0.096 4.243 4.340 -0.001 0.000 0.237 293 R C 2.107 178.402 176.300 -0.010 0.000 1.137 293 R CA 1.510 57.569 56.100 -0.068 0.000 0.951 293 R CB -1.024 29.244 30.300 -0.053 0.000 0.851 293 R HN 0.326 nan 8.270 nan 0.000 0.434 294 A N 0.416 123.228 122.820 -0.013 0.000 1.933 294 A HA -0.096 4.223 4.320 -0.001 0.000 0.218 294 A C 2.385 179.992 177.584 0.038 0.000 1.175 294 A CA 1.155 53.196 52.037 0.006 0.000 0.628 294 A CB -0.448 18.547 19.000 -0.008 0.000 0.814 294 A HN 0.242 nan 8.150 nan 0.000 0.444 295 L N -1.359 119.910 121.223 0.077 0.000 2.179 295 L HA 0.181 4.520 4.340 -0.001 0.000 0.208 295 L C 1.790 178.761 176.870 0.167 0.000 1.096 295 L CA 0.529 55.447 54.840 0.129 0.000 0.779 295 L CB -0.878 41.299 42.059 0.196 0.000 0.922 295 L HN 0.642 nan 8.230 nan 0.000 0.443 296 G N -0.217 108.712 108.800 0.216 0.000 2.591 296 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.278 296 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.278 296 G C -0.245 174.786 174.900 0.218 0.000 1.293 296 G CA -0.085 45.141 45.100 0.210 0.000 0.930 296 G HN 0.689 nan 8.290 nan 0.000 0.562 297 A N -2.684 120.207 122.820 0.119 0.000 2.564 297 A HA 0.949 5.268 4.320 -0.001 0.000 0.288 297 A C 0.601 178.198 177.584 0.021 0.000 1.164 297 A CA 0.930 52.995 52.037 0.046 0.000 0.712 297 A CB 1.325 20.342 19.000 0.027 0.000 1.303 297 A HN 2.362 nan 8.150 nan 0.000 0.418 298 T N -2.251 112.299 114.554 -0.007 0.000 3.293 298 T HA 0.500 4.850 4.350 -0.001 0.000 0.276 298 T C 0.719 175.412 174.700 -0.012 0.000 1.003 298 T CA 1.010 63.105 62.100 -0.007 0.000 0.916 298 T CB -0.340 68.521 68.868 -0.012 0.000 1.134 298 T HN 2.440 nan 8.240 nan 0.000 0.530 299 A N 0.666 123.480 122.820 -0.009 0.000 2.624 299 A HA -0.230 4.089 4.320 -0.001 0.000 0.302 299 A C 1.362 178.936 177.584 -0.016 0.000 1.504 299 A CA 1.666 53.698 52.037 -0.007 0.000 0.804 299 A CB -1.526 17.474 19.000 0.002 0.000 1.020 299 A HN 0.532 nan 8.150 nan 0.000 0.444 300 K N -2.015 118.366 120.400 -0.031 0.000 3.056 300 K HA 0.256 4.576 4.320 -0.001 0.000 0.231 300 K C -0.263 176.293 176.600 -0.072 0.000 2.020 300 K CA 0.995 57.257 56.287 -0.042 0.000 1.343 300 K CB 0.495 32.972 32.500 -0.039 0.000 2.325 300 K HN 0.508 nan 8.250 nan 0.000 0.513 301 S N 2.396 118.042 115.700 -0.090 0.000 2.677 301 S HA 0.476 4.945 4.470 -0.001 0.000 0.283 301 S C -2.868 171.615 174.600 -0.194 0.000 1.159 301 S CA -0.931 57.180 58.200 -0.149 0.000 1.001 301 S CB 2.394 65.516 63.200 -0.131 0.000 1.032 301 S HN -0.067 nan 8.310 nan 0.000 0.487 302 P HA 0.124 nan 4.420 nan 0.000 0.266 302 P C 0.271 177.331 177.300 -0.400 0.000 1.186 302 P CA -0.012 62.749 63.100 -0.565 0.000 0.767 302 P CB 0.457 31.329 31.700 -1.380 0.000 0.820 303 R N 2.358 122.738 120.500 -0.201 0.000 2.297 303 R HA 0.073 4.412 4.340 -0.001 0.000 0.197 303 R C 1.160 177.524 176.300 0.107 0.000 0.943 303 R CA 0.557 56.654 56.100 -0.005 0.000 1.038 303 R CB 0.020 30.355 30.300 0.057 0.000 0.957 303 R HN 0.710 nan 8.270 nan 0.000 0.484 304 W N -0.280 121.107 121.300 0.144 0.000 3.316 304 W HA 0.573 5.232 4.660 -0.001 0.000 0.327 304 W C -0.508 176.216 176.519 0.341 0.000 1.232 304 W CA -0.613 56.852 57.345 0.201 0.000 1.805 304 W CB 0.169 29.690 29.460 0.102 0.000 1.090 304 W HN -0.152 nan 8.180 nan 0.000 0.654 305 A N 1.597 124.370 122.820 -0.078 0.000 2.449 305 A HA 0.753 5.072 4.320 -0.001 0.000 0.302 305 A C -1.732 175.638 177.584 -0.357 0.000 1.048 305 A CA -0.657 51.267 52.037 -0.188 0.000 0.708 305 A CB 2.197 20.814 19.000 -0.639 0.000 1.274 305 A HN 0.257 nan 8.150 nan 0.000 0.410 306 I N 0.472 120.657 120.570 -0.641 0.000 2.934 306 I HA 0.759 4.929 4.170 -0.001 0.000 0.306 306 I C -0.157 175.673 176.117 -0.478 0.000 1.110 306 I CA -0.629 60.267 61.300 -0.672 0.000 1.019 306 I CB 2.241 39.605 38.000 -1.060 0.000 1.227 306 I HN 0.829 nan 8.210 nan 0.000 0.434 307 A N 5.076 127.657 122.820 -0.398 0.000 2.508 307 A HA 0.330 4.649 4.320 -0.001 0.000 0.336 307 A C -1.285 176.100 177.584 -0.332 0.000 1.360 307 A CA -0.319 51.523 52.037 -0.325 0.000 0.841 307 A CB -0.214 18.608 19.000 -0.297 0.000 1.136 307 A HN 0.640 nan 8.150 nan 0.000 0.489 308 Y N 3.434 123.495 120.300 -0.398 0.000 2.605 308 Y HA 0.185 4.734 4.550 -0.001 0.000 0.336 308 Y C 0.065 175.736 175.900 -0.382 0.000 1.111 308 Y CA 0.364 58.229 58.100 -0.392 0.000 1.422 308 Y CB 0.569 38.822 38.460 -0.345 0.000 1.193 308 Y HN 0.410 nan 8.280 nan 0.000 0.526 309 K N 7.824 127.789 120.400 -0.726 0.000 2.267 309 K HA 0.126 4.445 4.320 -0.001 0.000 0.282 309 K C -0.649 175.737 176.600 -0.357 0.000 1.078 309 K CA -0.404 55.643 56.287 -0.400 0.000 0.903 309 K CB 0.235 32.641 32.500 -0.156 0.000 1.111 309 K HN 0.499 nan 8.250 nan 0.000 0.475 310 F N 3.232 123.144 119.950 -0.064 0.000 2.586 310 F HA 0.037 4.564 4.527 -0.000 0.000 0.344 310 F C -0.954 174.894 175.800 0.079 0.000 1.188 310 F CA -1.093 56.965 58.000 0.097 0.000 1.359 310 F CB -0.627 38.491 39.000 0.198 0.000 1.129 310 F HN 0.454 nan 8.300 nan 0.000 0.609 311 P HA 0.206 nan 4.420 nan 0.000 0.293 311 P C -0.911 176.476 177.300 0.146 0.000 1.298 311 P CA -0.446 62.789 63.100 0.226 0.000 0.757 311 P CB 0.279 32.114 31.700 0.225 0.000 1.262 312 A N -0.509 122.365 122.820 0.091 0.000 2.810 312 A HA 0.038 4.357 4.320 -0.001 0.000 0.247 312 A C 0.822 178.432 177.584 0.043 0.000 1.576 312 A CA -0.148 51.918 52.037 0.048 0.000 1.294 312 A CB -1.857 17.158 19.000 0.025 0.000 0.976 312 A HN 0.574 nan 8.150 nan 0.000 0.631 313 E N 0.000 120.224 120.200 0.039 0.000 2.725 313 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 313 E CA 0.000 56.413 56.400 0.022 0.000 0.976 313 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 313 E HN 0.000 nan 8.360 nan 0.000 0.440