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 3q7h_1_I DATA FIRST_RESID 4 DATA SEQUENCE LVPXVVEQTX XXERAYDIYS RLLKDRVIFL VGQVEDHXAN LAIAQXLFLE DATA SEQUENCE SENPNKDINL YINSPGGAVT SAXAIYDTXQ FVKPDVRTLC IGQAASAGAL DATA SEQUENCE LLAGGAKGKR HCLPHSSVXI HQVLGGYQGQ GTDIQIHAKQ TQRVSDQLNQ DATA SEQUENCE ILAKHTGKDI ERVEKDTNRD YFLTPEEAVE YGLIDSIFKE RP 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.860 176.870 -0.017 0.000 1.165 4 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 4 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 5 V N 3.426 123.331 119.914 -0.015 0.000 2.368 5 V HA 0.623 4.743 4.120 -0.000 0.000 0.266 5 V C -0.848 175.215 176.094 -0.051 0.000 1.045 5 V CA -1.269 61.009 62.300 -0.036 0.000 0.899 5 V CB 0.684 32.506 31.823 -0.002 0.000 1.006 5 V HN 0.974 nan 8.190 nan 0.000 0.470 9 V N 4.615 124.571 119.914 0.071 0.000 2.370 9 V HA 0.501 4.621 4.120 -0.000 0.000 0.283 9 V C 0.030 176.168 176.094 0.074 0.000 1.023 9 V CA -0.491 61.855 62.300 0.076 0.000 0.857 9 V CB 1.844 33.691 31.823 0.039 0.000 0.985 9 V HN 0.895 nan 8.190 nan 0.000 0.443 10 E N 4.106 124.369 120.200 0.105 0.000 2.133 10 E HA 0.372 4.721 4.350 -0.000 0.000 0.274 10 E C -0.793 175.843 176.600 0.060 0.000 0.930 10 E CA -0.542 55.906 56.400 0.081 0.000 0.770 10 E CB 1.750 31.517 29.700 0.112 0.000 1.104 10 E HN 0.625 nan 8.360 nan 0.000 0.403 11 Q N 1.933 121.756 119.800 0.039 0.000 2.296 11 Q HA 0.170 4.509 4.340 -0.000 0.000 0.262 11 Q C -0.160 175.857 176.000 0.030 0.000 0.981 11 Q CA 0.281 56.101 55.803 0.029 0.000 0.905 11 Q CB 1.045 29.795 28.738 0.019 0.000 1.186 11 Q HN 0.439 nan 8.270 nan 0.000 0.399 17 R N 0.371 120.886 120.500 0.026 0.000 2.686 17 R HA 0.881 5.221 4.340 -0.000 0.000 0.286 17 R C -1.002 175.294 176.300 -0.006 0.000 0.969 17 R CA -0.159 55.933 56.100 -0.014 0.000 0.898 17 R CB 1.823 32.142 30.300 0.032 0.000 1.183 17 R HN 0.576 nan 8.270 nan 0.000 0.456 18 A N 1.831 124.580 122.820 -0.120 0.000 2.304 18 A HA 0.778 5.098 4.320 -0.000 0.000 0.314 18 A C -1.370 176.104 177.584 -0.183 0.000 1.187 18 A CA -0.536 51.461 52.037 -0.068 0.000 0.810 18 A CB 0.537 19.506 19.000 -0.051 0.000 1.183 18 A HN 0.746 nan 8.150 nan 0.000 0.487 19 Y N 1.880 122.172 120.300 -0.014 0.000 2.429 19 Y HA 0.334 4.884 4.550 -0.001 0.000 0.342 19 Y C 0.571 176.455 175.900 -0.027 0.000 1.004 19 Y CA -0.796 57.294 58.100 -0.016 0.000 1.075 19 Y CB 1.629 40.082 38.460 -0.011 0.000 1.214 19 Y HN 0.810 nan 8.280 nan 0.000 0.455 20 D N 1.707 122.177 120.400 0.117 0.000 2.360 20 D HA -0.031 4.609 4.640 -0.000 0.000 0.242 20 D C 1.050 177.365 176.300 0.025 0.000 1.184 20 D CA -0.219 53.811 54.000 0.049 0.000 0.930 20 D CB 1.531 42.358 40.800 0.044 0.000 1.161 20 D HN 0.561 nan 8.370 nan 0.000 0.447 21 I N 0.830 121.332 120.570 -0.114 0.000 2.163 21 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 21 I C 1.841 177.830 176.117 -0.213 0.000 1.085 21 I CA 1.359 62.529 61.300 -0.218 0.000 1.347 21 I CB -0.544 37.232 38.000 -0.374 0.000 1.044 21 I HN 0.401 nan 8.210 nan 0.000 0.408 22 Y N 0.268 120.517 120.300 -0.084 0.000 2.207 22 Y HA -0.197 4.353 4.550 -0.000 0.000 0.287 22 Y C 2.822 178.729 175.900 0.011 0.000 1.156 22 Y CA 1.574 59.627 58.100 -0.077 0.000 1.182 22 Y CB -1.254 37.155 38.460 -0.085 0.000 0.979 22 Y HN 0.145 nan 8.280 nan 0.000 0.521 23 S N -0.470 115.342 115.700 0.187 0.000 2.402 23 S HA -0.159 4.311 4.470 -0.000 0.000 0.229 23 S C 2.044 176.741 174.600 0.161 0.000 1.021 23 S CA 1.139 59.454 58.200 0.191 0.000 0.974 23 S CB -0.198 63.135 63.200 0.222 0.000 0.800 23 S HN 0.302 nan 8.310 nan 0.000 0.484 24 R N 1.987 122.516 120.500 0.048 0.000 2.075 24 R HA 0.117 4.457 4.340 -0.000 0.000 0.232 24 R C 1.824 178.059 176.300 -0.109 0.000 1.126 24 R CA 1.376 57.346 56.100 -0.216 0.000 0.963 24 R CB -0.943 29.231 30.300 -0.210 0.000 0.858 24 R HN 0.389 nan 8.270 nan 0.000 0.435 25 L N 0.208 121.430 121.223 -0.001 0.000 2.275 25 L HA -0.063 4.276 4.340 -0.000 0.000 0.215 25 L C 1.940 178.855 176.870 0.074 0.000 1.119 25 L CA 0.260 55.131 54.840 0.053 0.000 0.790 25 L CB -0.378 41.774 42.059 0.155 0.000 0.919 25 L HN 0.216 nan 8.230 nan 0.000 0.443 26 L N 0.136 121.423 121.223 0.107 0.000 2.141 26 L HA -0.172 4.167 4.340 -0.000 0.000 0.209 26 L C 2.362 179.320 176.870 0.146 0.000 1.094 26 L CA 1.663 56.591 54.840 0.147 0.000 0.763 26 L CB -0.508 41.656 42.059 0.175 0.000 0.908 26 L HN 0.085 nan 8.230 nan 0.000 0.437 27 K N -0.782 119.668 120.400 0.084 0.000 2.280 27 K HA -0.127 4.192 4.320 -0.000 0.000 0.202 27 K C 0.430 177.041 176.600 0.019 0.000 1.047 27 K CA 1.199 57.517 56.287 0.052 0.000 0.942 27 K CB 0.084 32.542 32.500 -0.071 0.000 0.739 27 K HN 0.340 nan 8.250 nan 0.000 0.457 28 D N 0.138 120.543 120.400 0.009 0.000 2.388 28 D HA 0.081 4.720 4.640 -0.000 0.000 0.221 28 D C -0.418 175.879 176.300 -0.005 0.000 1.133 28 D CA 0.049 54.047 54.000 -0.004 0.000 0.831 28 D CB 0.418 41.211 40.800 -0.012 0.000 0.962 28 D HN 0.085 nan 8.370 nan 0.000 0.502 29 R N -0.779 119.731 120.500 0.018 0.000 3.651 29 R HA -0.126 4.213 4.340 -0.000 0.000 0.292 29 R C -0.645 175.636 176.300 -0.032 0.000 1.161 29 R CA 0.174 56.280 56.100 0.009 0.000 0.787 29 R CB -2.253 28.042 30.300 -0.009 0.000 1.249 29 R HN 0.038 nan 8.270 nan 0.000 0.476 30 V N 2.023 121.907 119.914 -0.049 0.000 2.398 30 V HA 0.453 4.572 4.120 -0.000 0.000 0.286 30 V C 0.597 176.669 176.094 -0.037 0.000 1.026 30 V CA -0.423 61.772 62.300 -0.175 0.000 0.868 30 V CB 1.719 33.359 31.823 -0.305 0.000 0.982 30 V HN 0.135 nan 8.190 nan 0.000 0.443 31 I N 4.858 125.378 120.570 -0.084 0.000 2.441 31 I HA 0.467 4.637 4.170 -0.000 0.000 0.295 31 I C -0.768 175.338 176.117 -0.018 0.000 0.994 31 I CA -0.339 60.981 61.300 0.033 0.000 1.144 31 I CB 1.772 39.790 38.000 0.028 0.000 1.314 31 I HN 0.403 nan 8.210 nan 0.000 0.445 32 F N 5.890 125.808 119.950 -0.053 0.000 2.415 32 F HA 0.439 4.966 4.527 -0.001 0.000 0.348 32 F C -0.246 175.510 175.800 -0.073 0.000 1.119 32 F CA -0.622 57.357 58.000 -0.034 0.000 1.069 32 F CB 1.565 40.504 39.000 -0.103 0.000 1.124 32 F HN 0.236 nan 8.300 nan 0.000 0.472 33 L N 6.900 128.184 121.223 0.102 0.000 2.324 33 L HA 0.663 5.003 4.340 -0.000 0.000 0.274 33 L C -0.825 176.099 176.870 0.090 0.000 1.012 33 L CA -0.435 54.444 54.840 0.064 0.000 0.859 33 L CB 0.685 42.767 42.059 0.038 0.000 1.224 33 L HN 0.414 nan 8.230 nan 0.000 0.429 34 V N 2.092 122.057 119.914 0.085 0.000 3.141 34 V HA 1.080 5.200 4.120 -0.000 0.000 0.312 34 V C 0.403 176.537 176.094 0.068 0.000 1.157 34 V CA -0.048 62.314 62.300 0.102 0.000 1.041 34 V CB 1.002 32.919 31.823 0.157 0.000 1.071 34 V HN 1.098 nan 8.190 nan 0.000 0.441 35 G N 0.975 109.819 108.800 0.072 0.000 2.698 35 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.233 35 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.233 35 G C -0.456 174.474 174.900 0.051 0.000 1.352 35 G CA 0.054 45.189 45.100 0.059 0.000 0.879 35 G HN 1.169 nan 8.290 nan 0.000 0.567 36 Q N -0.387 119.442 119.800 0.047 0.000 2.311 36 Q HA 0.340 4.680 4.340 -0.000 0.000 0.272 36 Q C 0.702 176.727 176.000 0.043 0.000 1.012 36 Q CA -0.138 55.691 55.803 0.044 0.000 0.891 36 Q CB 1.275 30.038 28.738 0.042 0.000 1.201 36 Q HN 0.614 nan 8.270 nan 0.000 0.391 37 V N 4.391 124.327 119.914 0.037 0.000 2.446 37 V HA -0.012 4.108 4.120 -0.000 0.000 0.276 37 V C 0.273 176.391 176.094 0.040 0.000 1.030 37 V CA 0.281 62.602 62.300 0.035 0.000 1.033 37 V CB -0.020 31.819 31.823 0.026 0.000 0.993 37 V HN 0.764 nan 8.190 nan 0.000 0.477 38 E N 2.340 122.568 120.200 0.047 0.000 2.458 38 E HA 0.433 4.782 4.350 -0.000 0.000 0.278 38 E C -0.061 176.574 176.600 0.060 0.000 1.004 38 E CA -0.825 55.606 56.400 0.053 0.000 0.823 38 E CB 0.575 30.309 29.700 0.058 0.000 1.396 38 E HN 0.135 nan 8.360 nan 0.000 0.463 39 D N -0.402 120.037 120.400 0.064 0.000 2.149 39 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 39 D C 0.419 176.760 176.300 0.068 0.000 0.990 39 D CA 1.372 55.407 54.000 0.059 0.000 0.839 39 D CB -0.239 40.596 40.800 0.058 0.000 0.948 39 D HN 0.460 nan 8.370 nan 0.000 0.460 43 N N 0.816 119.483 118.700 -0.056 0.000 2.223 43 N HA -0.052 4.688 4.740 -0.000 0.000 0.185 43 N C 1.648 177.108 175.510 -0.083 0.000 1.016 43 N CA 1.493 54.504 53.050 -0.065 0.000 0.863 43 N CB -0.339 38.103 38.487 -0.076 0.000 0.983 43 N HN 0.580 nan 8.380 nan 0.000 0.429 44 L N 0.646 121.790 121.223 -0.132 0.000 2.056 44 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 44 L C 2.424 179.265 176.870 -0.048 0.000 1.078 44 L CA 0.865 55.638 54.840 -0.112 0.000 0.749 44 L CB -0.385 41.582 42.059 -0.153 0.000 0.901 44 L HN 0.096 nan 8.230 nan 0.000 0.433 45 A N 0.302 123.102 122.820 -0.033 0.000 1.877 45 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 45 A C 2.183 179.778 177.584 0.019 0.000 1.186 45 A CA 1.555 53.592 52.037 -0.001 0.000 0.620 45 A CB -0.671 18.332 19.000 0.005 0.000 0.822 45 A HN 0.348 nan 8.150 nan 0.000 0.443 46 I N -0.294 120.284 120.570 0.014 0.000 2.226 46 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 46 I C 2.966 179.114 176.117 0.051 0.000 1.100 46 I CA 1.056 62.375 61.300 0.033 0.000 1.374 46 I CB -0.317 37.696 38.000 0.022 0.000 1.057 46 I HN 0.374 nan 8.210 nan 0.000 0.413 47 A N -0.085 122.756 122.820 0.034 0.000 1.933 47 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 47 A C 1.562 179.207 177.584 0.101 0.000 1.175 47 A CA 1.005 53.074 52.037 0.053 0.000 0.628 47 A CB -0.531 18.476 19.000 0.013 0.000 0.814 47 A HN 0.424 nan 8.150 nan 0.000 0.444 51 F N 2.187 122.151 119.950 0.023 0.000 2.051 51 F HA -0.113 4.414 4.527 -0.001 0.000 0.296 51 F C 2.070 177.879 175.800 0.014 0.000 1.122 51 F CA 2.084 60.096 58.000 0.020 0.000 1.201 51 F CB -0.231 38.783 39.000 0.024 0.000 0.978 51 F HN -0.095 nan 8.300 nan 0.000 0.472 52 L N 0.303 121.434 121.223 -0.153 0.000 2.081 52 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 52 L C 2.583 179.312 176.870 -0.234 0.000 1.080 52 L CA 1.966 56.641 54.840 -0.275 0.000 0.754 52 L CB -0.895 41.136 42.059 -0.048 0.000 0.893 52 L HN 0.364 nan 8.230 nan 0.000 0.433 53 E N -0.292 119.825 120.200 -0.139 0.000 2.110 53 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 53 E C 2.336 178.850 176.600 -0.142 0.000 0.988 53 E CA 1.422 57.751 56.400 -0.119 0.000 0.804 53 E CB 0.079 29.727 29.700 -0.086 0.000 0.745 53 E HN 0.362 nan 8.360 nan 0.000 0.458 54 S N 0.238 115.842 115.700 -0.161 0.000 2.368 54 S HA -0.160 4.309 4.470 -0.000 0.000 0.225 54 S C 1.798 176.281 174.600 -0.195 0.000 1.030 54 S CA 1.158 59.270 58.200 -0.146 0.000 0.999 54 S CB -0.192 62.953 63.200 -0.092 0.000 0.844 54 S HN 0.268 nan 8.310 nan 0.000 0.459 55 E N 1.046 121.043 120.200 -0.338 0.000 2.072 55 E HA 0.004 4.354 4.350 -0.000 0.000 0.191 55 E C 0.435 176.934 176.600 -0.169 0.000 0.985 55 E CA 0.726 56.956 56.400 -0.282 0.000 0.801 55 E CB -0.206 29.245 29.700 -0.416 0.000 0.750 55 E HN 0.462 nan 8.360 nan 0.000 0.452 56 N N -0.858 117.745 118.700 -0.162 0.000 2.616 56 N HA 0.088 4.828 4.740 -0.000 0.000 0.281 56 N C -2.588 172.862 175.510 -0.100 0.000 1.145 56 N CA -1.369 51.616 53.050 -0.107 0.000 0.919 56 N CB 1.802 40.236 38.487 -0.088 0.000 1.509 56 N HN -0.262 nan 8.380 nan 0.000 0.537 57 P HA 0.179 nan 4.420 nan 0.000 0.249 57 P C -0.028 177.230 177.300 -0.071 0.000 1.229 57 P CA 0.410 63.458 63.100 -0.086 0.000 0.788 57 P CB 0.619 32.268 31.700 -0.086 0.000 1.072 58 N N -0.341 118.323 118.700 -0.060 0.000 2.382 58 N HA 0.067 4.806 4.740 -0.000 0.000 0.200 58 N C 0.502 175.991 175.510 -0.036 0.000 1.122 58 N CA 0.171 53.194 53.050 -0.045 0.000 0.870 58 N CB 0.577 39.041 38.487 -0.038 0.000 1.176 58 N HN 0.220 nan 8.380 nan 0.000 0.474 59 K N 1.805 122.182 120.400 -0.039 0.000 2.218 59 K HA 0.128 4.448 4.320 -0.000 0.000 0.276 59 K C -0.608 175.978 176.600 -0.023 0.000 1.022 59 K CA -0.511 55.759 56.287 -0.028 0.000 0.946 59 K CB 0.796 33.278 32.500 -0.029 0.000 1.000 59 K HN -0.051 nan 8.250 nan 0.000 0.468 60 D N 1.923 122.318 120.400 -0.007 0.000 2.506 60 D HA -0.030 4.609 4.640 -0.000 0.000 0.234 60 D C 0.106 176.406 176.300 -0.001 0.000 1.143 60 D CA 0.530 54.532 54.000 0.004 0.000 0.871 60 D CB 0.415 41.231 40.800 0.027 0.000 1.190 60 D HN 0.264 nan 8.370 nan 0.000 0.459 61 I N 2.522 123.092 120.570 0.001 0.000 2.385 61 I HA 0.135 4.305 4.170 -0.000 0.000 0.294 61 I C 0.422 176.549 176.117 0.017 0.000 0.988 61 I CA -0.615 60.685 61.300 0.001 0.000 1.265 61 I CB 0.814 38.813 38.000 -0.001 0.000 1.388 61 I HN 0.063 nan 8.210 nan 0.000 0.480 62 N N 6.580 125.278 118.700 -0.002 0.000 2.424 62 N HA 0.356 5.096 4.740 -0.000 0.000 0.271 62 N C -1.209 174.281 175.510 -0.032 0.000 0.985 62 N CA -0.583 52.478 53.050 0.018 0.000 0.921 62 N CB 2.628 41.105 38.487 -0.016 0.000 1.149 62 N HN 0.276 nan 8.380 nan 0.000 0.492 63 L N 4.228 125.495 121.223 0.073 0.000 2.295 63 L HA 0.379 4.719 4.340 -0.000 0.000 0.281 63 L C -1.382 175.603 176.870 0.192 0.000 1.018 63 L CA -0.641 54.230 54.840 0.053 0.000 0.841 63 L CB 0.067 42.149 42.059 0.038 0.000 1.218 63 L HN 0.339 nan 8.230 nan 0.000 0.424 64 Y N 5.985 126.140 120.300 -0.242 0.000 2.350 64 Y HA 0.456 5.005 4.550 -0.001 0.000 0.340 64 Y C 0.225 175.989 175.900 -0.226 0.000 1.006 64 Y CA -1.133 56.774 58.100 -0.322 0.000 1.166 64 Y CB 0.743 38.776 38.460 -0.713 0.000 1.168 64 Y HN 0.392 nan 8.280 nan 0.000 0.502 65 I N 3.939 124.517 120.570 0.012 0.000 2.378 65 I HA 0.278 4.448 4.170 -0.000 0.000 0.291 65 I C -0.146 175.992 176.117 0.035 0.000 0.992 65 I CA -0.620 60.694 61.300 0.024 0.000 1.154 65 I CB 1.498 39.503 38.000 0.008 0.000 1.315 65 I HN 0.450 nan 8.210 nan 0.000 0.448 66 N N 4.104 122.848 118.700 0.074 0.000 2.725 66 N HA 0.203 4.943 4.740 -0.000 0.000 0.248 66 N C -1.549 174.008 175.510 0.078 0.000 1.402 66 N CA -0.113 52.987 53.050 0.084 0.000 0.766 66 N CB 1.235 39.801 38.487 0.133 0.000 1.223 66 N HN 0.504 nan 8.380 nan 0.000 0.515 67 S N 2.571 118.302 115.700 0.052 0.000 2.707 67 S HA 0.536 5.006 4.470 -0.000 0.000 0.303 67 S C -2.275 172.346 174.600 0.035 0.000 1.132 67 S CA -1.227 57.000 58.200 0.045 0.000 1.046 67 S CB 1.353 64.573 63.200 0.034 0.000 1.004 67 S HN 0.312 nan 8.310 nan 0.000 0.483 68 P HA 0.323 nan 4.420 nan 0.000 0.255 68 P C 0.570 177.898 177.300 0.047 0.000 1.248 68 P CA 0.279 63.409 63.100 0.051 0.000 0.807 68 P CB 0.238 31.975 31.700 0.062 0.000 1.150 69 G N -1.993 106.831 108.800 0.040 0.000 2.488 69 G HA2 0.551 4.511 3.960 -0.000 0.000 0.301 69 G HA3 0.551 4.511 3.960 -0.000 0.000 0.301 69 G C -0.999 173.925 174.900 0.041 0.000 1.339 69 G CA -0.098 45.031 45.100 0.047 0.000 0.803 69 G HN 0.287 nan 8.290 nan 0.000 0.482 70 G N -1.977 106.854 108.800 0.053 0.000 2.357 70 G HA2 0.550 4.510 3.960 -0.000 0.000 0.643 70 G HA3 0.550 4.510 3.960 -0.000 0.000 0.643 70 G C -0.291 174.639 174.900 0.049 0.000 1.358 70 G CA 0.307 45.434 45.100 0.046 0.000 0.986 70 G HN 2.196 nan 8.290 nan 0.000 0.620 71 A N -0.301 122.546 122.820 0.045 0.000 2.328 71 A HA 0.691 5.011 4.320 -0.000 0.000 0.284 71 A C 1.542 179.146 177.584 0.032 0.000 1.160 71 A CA 0.393 52.459 52.037 0.047 0.000 0.818 71 A CB 1.307 20.334 19.000 0.045 0.000 1.087 71 A HN 1.754 nan 8.150 nan 0.000 0.504 72 V N 2.731 122.663 119.914 0.030 0.000 2.392 72 V HA -0.253 3.867 4.120 -0.000 0.000 0.249 72 V C 2.847 178.947 176.094 0.009 0.000 1.059 72 V CA 2.848 65.151 62.300 0.005 0.000 1.051 72 V CB -1.135 30.687 31.823 -0.003 0.000 0.658 72 V HN 1.105 nan 8.190 nan 0.000 0.455 73 T N -2.596 111.971 114.554 0.022 0.000 2.788 73 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 73 T C 1.915 176.631 174.700 0.027 0.000 1.044 73 T CA 1.759 63.873 62.100 0.023 0.000 1.139 73 T CB -0.463 68.423 68.868 0.031 0.000 0.867 73 T HN 0.467 nan 8.240 nan 0.000 0.454 74 S N 2.021 117.739 115.700 0.030 0.000 2.387 74 S HA 0.374 4.844 4.470 -0.000 0.000 0.226 74 S C 1.639 176.259 174.600 0.033 0.000 1.026 74 S CA 0.370 58.589 58.200 0.032 0.000 0.972 74 S CB -0.641 62.580 63.200 0.035 0.000 0.814 74 S HN 0.909 nan 8.310 nan 0.000 0.477 78 I N -0.220 120.390 120.570 0.068 0.000 2.179 78 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 78 I C 2.395 178.558 176.117 0.077 0.000 1.088 78 I CA 2.298 63.634 61.300 0.061 0.000 1.357 78 I CB -0.456 37.577 38.000 0.056 0.000 1.051 78 I HN 0.604 nan 8.210 nan 0.000 0.409 79 Y N 2.048 122.350 120.300 0.004 0.000 2.165 79 Y HA -0.331 4.219 4.550 -0.000 0.000 0.286 79 Y C 2.107 178.027 175.900 0.033 0.000 1.155 79 Y CA 1.949 60.052 58.100 0.004 0.000 1.164 79 Y CB -0.260 38.196 38.460 -0.006 0.000 0.978 79 Y HN 0.178 nan 8.280 nan 0.000 0.513 80 D N -0.406 120.042 120.400 0.080 0.000 2.149 80 D HA -0.060 4.580 4.640 -0.000 0.000 0.201 80 D C 1.053 177.345 176.300 -0.013 0.000 0.972 80 D CA 1.224 55.227 54.000 0.005 0.000 0.835 80 D CB -0.471 40.374 40.800 0.075 0.000 0.966 80 D HN 0.272 nan 8.370 nan 0.000 0.476 84 F N 3.372 123.268 119.950 -0.091 0.000 2.179 84 F HA 0.129 4.656 4.527 -0.000 0.000 0.292 84 F C 1.128 176.904 175.800 -0.040 0.000 1.089 84 F CA 0.656 58.625 58.000 -0.051 0.000 1.295 84 F CB 0.321 39.298 39.000 -0.037 0.000 1.041 84 F HN -0.143 nan 8.300 nan 0.000 0.487 85 V N 0.229 120.068 119.914 -0.126 0.000 2.924 85 V HA 0.106 4.226 4.120 -0.000 0.000 0.305 85 V C 1.444 177.420 176.094 -0.196 0.000 1.073 85 V CA -0.552 61.608 62.300 -0.233 0.000 1.098 85 V CB 1.067 32.846 31.823 -0.073 0.000 1.000 85 V HN 0.400 nan 8.190 nan 0.000 0.484 86 K N 2.182 122.462 120.400 -0.200 0.000 2.057 86 K HA 0.101 4.421 4.320 -0.000 0.000 0.206 86 K C -1.333 175.211 176.600 -0.093 0.000 1.050 86 K CA 0.446 56.645 56.287 -0.148 0.000 0.935 86 K CB -1.002 31.414 32.500 -0.140 0.000 0.715 86 K HN 0.730 nan 8.250 nan 0.000 0.439 87 P HA 0.008 nan 4.420 nan 0.000 0.269 87 P C -1.097 176.181 177.300 -0.037 0.000 1.209 87 P CA 0.023 63.092 63.100 -0.052 0.000 0.776 87 P CB 0.461 32.132 31.700 -0.049 0.000 0.876 88 D N 0.980 121.367 120.400 -0.021 0.000 2.458 88 D HA 0.068 4.708 4.640 -0.000 0.000 0.243 88 D C -0.304 175.996 176.300 0.000 0.000 1.146 88 D CA 0.400 54.396 54.000 -0.006 0.000 0.877 88 D CB 0.266 41.071 40.800 0.009 0.000 1.176 88 D HN -0.057 nan 8.370 nan 0.000 0.461 89 V N 4.303 124.216 119.914 -0.001 0.000 2.333 89 V HA 0.225 4.345 4.120 -0.000 0.000 0.274 89 V C 0.645 176.755 176.094 0.026 0.000 1.028 89 V CA -0.716 61.588 62.300 0.007 0.000 0.851 89 V CB 0.970 32.787 31.823 -0.011 0.000 1.000 89 V HN 0.355 nan 8.190 nan 0.000 0.456 90 R N 3.666 124.202 120.500 0.060 0.000 2.340 90 R HA 0.473 4.813 4.340 -0.000 0.000 0.300 90 R C -0.024 176.344 176.300 0.114 0.000 1.069 90 R CA -0.186 55.976 56.100 0.104 0.000 0.984 90 R CB 0.969 31.371 30.300 0.171 0.000 1.003 90 R HN 0.821 nan 8.270 nan 0.000 0.459 91 T N 2.551 117.151 114.554 0.076 0.000 2.823 91 T HA 0.493 4.843 4.350 -0.000 0.000 0.279 91 T C -0.696 174.041 174.700 0.061 0.000 0.998 91 T CA -0.957 61.177 62.100 0.057 0.000 0.994 91 T CB 1.554 70.416 68.868 -0.010 0.000 0.960 91 T HN 0.390 nan 8.240 nan 0.000 0.448 92 L N 2.966 124.216 121.223 0.045 0.000 2.409 92 L HA 0.645 4.985 4.340 -0.000 0.000 0.272 92 L C -0.621 176.183 176.870 -0.109 0.000 0.980 92 L CA -0.867 53.934 54.840 -0.065 0.000 0.826 92 L CB 1.612 43.534 42.059 -0.228 0.000 1.268 92 L HN 1.079 nan 8.230 nan 0.000 0.407 93 C N 6.550 125.792 119.300 -0.097 0.000 2.256 93 C HA 0.371 4.831 4.460 -0.000 0.000 0.333 93 C C 1.886 176.826 174.990 -0.082 0.000 1.183 93 C CA -0.616 58.359 59.018 -0.072 0.000 1.692 93 C CB -1.500 26.209 27.740 -0.052 0.000 2.274 93 C HN 0.895 nan 8.230 nan 0.000 0.509 94 I N 3.996 124.517 120.570 -0.080 0.000 2.353 94 I HA 0.241 4.411 4.170 -0.000 0.000 0.248 94 I C 1.512 177.639 176.117 0.018 0.000 1.119 94 I CA 1.923 63.195 61.300 -0.047 0.000 1.417 94 I CB -0.429 37.553 38.000 -0.031 0.000 1.078 94 I HN 0.664 nan 8.210 nan 0.000 0.421 95 G N -0.035 108.786 108.800 0.035 0.000 2.522 95 G HA2 0.329 4.289 3.960 -0.000 0.000 0.177 95 G HA3 0.329 4.289 3.960 -0.000 0.000 0.177 95 G C 0.058 174.987 174.900 0.048 0.000 1.298 95 G CA -0.173 44.959 45.100 0.053 0.000 0.670 95 G HN 0.317 nan 8.290 nan 0.000 0.664 96 Q N -0.131 119.699 119.800 0.049 0.000 2.345 96 Q HA 0.697 5.037 4.340 -0.000 0.000 0.268 96 Q C -1.304 174.710 176.000 0.023 0.000 1.054 96 Q CA -0.801 55.030 55.803 0.046 0.000 0.835 96 Q CB 2.662 31.436 28.738 0.061 0.000 1.339 96 Q HN 0.433 nan 8.270 nan 0.000 0.447 97 A N 1.268 124.090 122.820 0.003 0.000 2.745 97 A HA 0.689 5.008 4.320 -0.000 0.000 0.301 97 A C -0.481 177.064 177.584 -0.065 0.000 1.188 97 A CA -0.381 51.640 52.037 -0.026 0.000 0.746 97 A CB 0.454 19.432 19.000 -0.037 0.000 1.207 97 A HN 0.765 nan 8.150 nan 0.000 0.432 98 A N 0.999 123.780 122.820 -0.064 0.000 2.256 98 A HA 0.549 4.869 4.320 -0.000 0.000 0.276 98 A C 1.867 179.337 177.584 -0.190 0.000 1.259 98 A CA 0.660 52.622 52.037 -0.124 0.000 0.813 98 A CB -0.334 18.630 19.000 -0.059 0.000 1.200 98 A HN 1.279 nan 8.150 nan 0.000 0.506 99 S N -1.201 114.298 115.700 -0.336 0.000 2.359 99 S HA -0.168 4.301 4.470 -0.000 0.000 0.222 99 S C 2.156 176.620 174.600 -0.226 0.000 1.038 99 S CA 2.236 60.179 58.200 -0.427 0.000 1.051 99 S CB -0.830 61.822 63.200 -0.914 0.000 0.944 99 S HN 1.175 nan 8.310 nan 0.000 0.433 100 A N 0.981 123.709 122.820 -0.154 0.000 1.859 100 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 100 A C 2.430 179.978 177.584 -0.059 0.000 1.198 100 A CA 2.197 54.189 52.037 -0.076 0.000 0.629 100 A CB -1.849 17.133 19.000 -0.029 0.000 0.830 100 A HN 0.672 nan 8.150 nan 0.000 0.446 101 G N -0.704 108.066 108.800 -0.050 0.000 2.469 101 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.219 101 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.219 101 G C 1.728 176.598 174.900 -0.050 0.000 1.150 101 G CA 1.785 46.865 45.100 -0.035 0.000 0.763 101 G HN 0.962 nan 8.290 nan 0.000 0.561 102 A N 0.213 122.984 122.820 -0.082 0.000 1.969 102 A HA 0.112 4.432 4.320 -0.000 0.000 0.218 102 A C 2.330 179.868 177.584 -0.076 0.000 1.169 102 A CA 1.639 53.625 52.037 -0.086 0.000 0.635 102 A CB -0.354 18.575 19.000 -0.119 0.000 0.810 102 A HN 0.481 nan 8.150 nan 0.000 0.445 103 L N -0.071 121.102 121.223 -0.084 0.000 2.012 103 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 103 L C 2.241 179.088 176.870 -0.039 0.000 1.073 103 L CA 1.898 56.685 54.840 -0.087 0.000 0.748 103 L CB -0.547 41.451 42.059 -0.102 0.000 0.891 103 L HN 0.407 nan 8.230 nan 0.000 0.431 104 L N -1.488 119.733 121.223 -0.004 0.000 2.056 104 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 104 L C 2.496 179.359 176.870 -0.012 0.000 1.078 104 L CA 0.861 55.721 54.840 0.033 0.000 0.749 104 L CB -0.840 41.237 42.059 0.031 0.000 0.901 104 L HN 0.341 nan 8.230 nan 0.000 0.433 105 L N 0.757 121.961 121.223 -0.032 0.000 1.990 105 L HA -0.220 4.120 4.340 -0.000 0.000 0.213 105 L C 2.573 179.401 176.870 -0.071 0.000 1.072 105 L CA 2.260 57.071 54.840 -0.049 0.000 0.755 105 L CB -0.739 41.288 42.059 -0.053 0.000 0.889 105 L HN 0.174 nan 8.230 nan 0.000 0.432 106 A N -1.089 121.685 122.820 -0.075 0.000 2.066 106 A HA 0.094 4.414 4.320 -0.000 0.000 0.218 106 A C 2.065 179.509 177.584 -0.233 0.000 1.157 106 A CA 1.004 52.990 52.037 -0.085 0.000 0.670 106 A CB -1.189 17.792 19.000 -0.032 0.000 0.804 106 A HN 0.545 nan 8.150 nan 0.000 0.453 107 G N -0.230 108.409 108.800 -0.268 0.000 3.181 107 G HA2 0.390 4.350 3.960 -0.000 0.000 0.219 107 G HA3 0.390 4.350 3.960 -0.000 0.000 0.219 107 G C 0.719 175.477 174.900 -0.236 0.000 1.182 107 G CA 0.420 45.241 45.100 -0.465 0.000 0.791 107 G HN 0.668 nan 8.290 nan 0.000 0.537 108 G N -0.213 108.510 108.800 -0.129 0.000 2.606 108 G HA2 0.501 4.460 3.960 -0.000 0.000 0.252 108 G HA3 0.501 4.460 3.960 -0.000 0.000 0.252 108 G C 0.565 175.458 174.900 -0.010 0.000 1.206 108 G CA 0.109 45.174 45.100 -0.059 0.000 0.861 108 G HN 0.564 nan 8.290 nan 0.000 0.561 109 A N 0.714 123.537 122.820 0.005 0.000 2.587 109 A HA 0.193 4.512 4.320 -0.000 0.000 0.235 109 A C 0.858 178.459 177.584 0.028 0.000 1.044 109 A CA 0.312 52.366 52.037 0.028 0.000 0.754 109 A CB -0.026 18.987 19.000 0.023 0.000 0.968 109 A HN 0.656 nan 8.150 nan 0.000 0.509 110 K N 1.211 121.639 120.400 0.047 0.000 2.504 110 K HA 0.212 4.532 4.320 -0.000 0.000 0.278 110 K C 1.329 177.937 176.600 0.014 0.000 1.025 110 K CA 1.206 57.514 56.287 0.034 0.000 1.093 110 K CB -0.040 32.480 32.500 0.033 0.000 0.873 110 K HN 1.510 nan 8.250 nan 0.000 0.483 111 G N 2.944 111.738 108.800 -0.010 0.000 2.199 111 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.254 111 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.254 111 G C 0.322 175.207 174.900 -0.025 0.000 0.982 111 G CA 0.288 45.387 45.100 -0.003 0.000 0.632 111 G HN 0.620 nan 8.290 nan 0.000 0.529 112 K N 0.157 120.507 120.400 -0.083 0.000 2.758 112 K HA 0.276 4.596 4.320 -0.000 0.000 0.208 112 K C 0.405 176.802 176.600 -0.337 0.000 1.091 112 K CA -0.335 55.917 56.287 -0.058 0.000 1.059 112 K CB 0.703 33.252 32.500 0.082 0.000 0.801 112 K HN 0.308 nan 8.250 nan 0.000 0.470 113 R N 1.125 121.234 120.500 -0.651 0.000 2.437 113 R HA 0.411 4.750 4.340 -0.000 0.000 0.310 113 R C -0.518 175.283 176.300 -0.831 0.000 0.955 113 R CA -0.634 55.153 56.100 -0.522 0.000 0.851 113 R CB 1.272 31.421 30.300 -0.251 0.000 1.161 113 R HN 0.128 nan 8.270 nan 0.000 0.446 114 H N 0.473 119.416 119.070 -0.211 0.000 3.008 114 H HA 0.515 5.071 4.556 -0.000 0.000 0.354 114 H C -0.580 174.556 175.328 -0.320 0.000 1.252 114 H CA -0.949 54.852 56.048 -0.412 0.000 1.117 114 H CB 2.099 31.366 29.762 -0.826 0.000 1.857 114 H HN 0.817 nan 8.280 nan 0.000 0.547 115 C N 0.480 119.654 119.300 -0.210 0.000 3.236 115 C HA 0.770 5.230 4.460 -0.000 0.000 0.312 115 C C -0.464 174.441 174.990 -0.141 0.000 1.374 115 C CA -0.906 58.024 59.018 -0.146 0.000 1.455 115 C CB 0.497 28.177 27.740 -0.098 0.000 1.834 115 C HN 0.687 nan 8.230 nan 0.000 0.460 116 L N 0.927 122.106 121.223 -0.073 0.000 2.448 116 L HA 0.453 4.793 4.340 -0.000 0.000 0.258 116 L C -1.472 175.364 176.870 -0.056 0.000 1.104 116 L CA -1.787 53.035 54.840 -0.029 0.000 0.800 116 L CB 1.084 43.150 42.059 0.013 0.000 1.241 116 L HN 0.439 nan 8.230 nan 0.000 0.472 117 P HA -0.084 nan 4.420 nan 0.000 0.221 117 P C 0.429 177.494 177.300 -0.392 0.000 1.150 117 P CA 1.398 64.344 63.100 -0.255 0.000 0.800 117 P CB 0.146 31.639 31.700 -0.344 0.000 0.787 118 H N -2.455 116.616 119.070 0.002 0.000 2.528 118 H HA 0.296 4.852 4.556 -0.001 0.000 0.282 118 H C 0.470 175.799 175.328 0.003 0.000 1.097 118 H CA -0.233 55.816 56.048 0.001 0.000 1.121 118 H CB -0.063 29.701 29.762 0.004 0.000 1.590 118 H HN -0.051 nan 8.280 nan 0.000 0.553 119 S N 0.345 116.079 115.700 0.056 0.000 2.580 119 S HA 0.147 4.616 4.470 -0.000 0.000 0.266 119 S C 0.488 175.114 174.600 0.044 0.000 1.354 119 S CA -0.177 58.047 58.200 0.040 0.000 1.008 119 S CB 0.913 64.113 63.200 -0.001 0.000 0.898 119 S HN 0.382 nan 8.310 nan 0.000 0.555 120 S N 1.194 116.926 115.700 0.053 0.000 2.707 120 S HA 0.603 5.073 4.470 -0.000 0.000 0.303 120 S C -0.653 173.981 174.600 0.056 0.000 1.132 120 S CA -0.685 57.566 58.200 0.086 0.000 1.046 120 S CB 0.348 63.633 63.200 0.142 0.000 1.004 120 S HN 0.405 nan 8.310 nan 0.000 0.483 124 H N 1.732 120.753 119.070 -0.082 0.000 3.003 124 H HA 0.489 5.045 4.556 0.000 0.000 0.327 124 H C -1.492 173.805 175.328 -0.051 0.000 1.353 124 H CA -0.715 55.294 56.048 -0.064 0.000 1.142 124 H CB 0.636 30.358 29.762 -0.067 0.000 1.864 124 H HN 0.840 nan 8.280 nan 0.000 0.529 125 Q N 0.869 120.802 119.800 0.222 0.000 2.535 125 Q HA 0.446 4.785 4.340 -0.000 0.000 0.228 125 Q C 0.023 176.144 176.000 0.202 0.000 1.062 125 Q CA -0.613 55.270 55.803 0.133 0.000 0.967 125 Q CB 0.915 29.685 28.738 0.053 0.000 1.273 125 Q HN 0.678 nan 8.270 nan 0.000 0.554 126 V N -0.348 119.626 119.914 0.099 0.000 2.872 126 V HA 0.243 4.363 4.120 -0.000 0.000 0.307 126 V C -0.139 175.989 176.094 0.056 0.000 1.072 126 V CA -0.393 61.960 62.300 0.087 0.000 1.148 126 V CB -0.171 31.678 31.823 0.044 0.000 0.954 126 V HN 0.650 nan 8.190 nan 0.000 0.490 127 L N 4.376 125.631 121.223 0.053 0.000 2.334 127 L HA 0.973 5.312 4.340 -0.000 0.000 0.272 127 L C 0.697 177.586 176.870 0.031 0.000 1.020 127 L CA 0.178 55.027 54.840 0.016 0.000 0.812 127 L CB 1.650 43.707 42.059 -0.003 0.000 1.264 127 L HN 1.079 nan 8.230 nan 0.000 0.439 128 G N -0.050 108.766 108.800 0.028 0.000 2.578 128 G HA2 0.714 4.674 3.960 -0.000 0.000 0.302 128 G HA3 0.714 4.674 3.960 -0.000 0.000 0.302 128 G C -1.108 173.819 174.900 0.045 0.000 1.243 128 G CA -0.027 45.100 45.100 0.045 0.000 0.843 128 G HN 0.973 nan 8.290 nan 0.000 0.486 129 G N -2.129 106.713 108.800 0.071 0.000 2.347 129 G HA2 0.590 4.549 3.960 -0.000 0.000 0.303 129 G HA3 0.590 4.549 3.960 -0.000 0.000 0.303 129 G C -2.208 172.768 174.900 0.127 0.000 1.481 129 G CA 0.076 45.222 45.100 0.076 0.000 0.914 129 G HN 1.769 nan 8.290 nan 0.000 0.638 130 Y N -0.155 120.114 120.300 -0.052 0.000 2.638 130 Y HA 0.793 5.343 4.550 -0.001 0.000 0.335 130 Y C -1.052 174.797 175.900 -0.085 0.000 1.155 130 Y CA -0.756 57.274 58.100 -0.117 0.000 1.046 130 Y CB 2.346 40.698 38.460 -0.180 0.000 1.303 130 Y HN 0.820 nan 8.280 nan 0.000 0.460 131 Q N 2.553 121.722 119.800 -1.050 0.000 2.284 131 Q HA 0.641 4.981 4.340 -0.000 0.000 0.269 131 Q C -0.942 174.590 176.000 -0.781 0.000 1.026 131 Q CA -0.054 55.383 55.803 -0.611 0.000 0.831 131 Q CB 2.209 30.729 28.738 -0.363 0.000 1.322 131 Q HN 1.223 nan 8.270 nan 0.000 0.419 132 G N 1.942 110.583 108.800 -0.265 0.000 2.373 132 G HA2 -0.032 3.927 3.960 -0.000 0.000 0.250 132 G HA3 -0.032 3.927 3.960 -0.000 0.000 0.250 132 G C -1.457 173.496 174.900 0.090 0.000 1.304 132 G CA -0.932 44.127 45.100 -0.068 0.000 0.948 132 G HN 0.543 nan 8.290 nan 0.000 0.474 133 Q N 0.136 120.016 119.800 0.134 0.000 2.392 133 Q HA 0.390 4.729 4.340 -0.000 0.000 0.262 133 Q C 1.716 177.790 176.000 0.123 0.000 1.003 133 Q CA 0.296 56.161 55.803 0.103 0.000 0.888 133 Q CB 1.136 29.924 28.738 0.083 0.000 1.260 133 Q HN 0.907 nan 8.270 nan 0.000 0.435 134 G N 1.421 110.269 108.800 0.079 0.000 2.469 134 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.219 134 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.219 134 G C 1.217 176.154 174.900 0.061 0.000 1.150 134 G CA 1.445 46.587 45.100 0.069 0.000 0.763 134 G HN 0.627 nan 8.290 nan 0.000 0.561 135 T N 0.943 115.527 114.554 0.050 0.000 2.699 135 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 135 T C 1.946 176.662 174.700 0.027 0.000 1.036 135 T CA 1.610 63.729 62.100 0.032 0.000 1.147 135 T CB -0.253 68.631 68.868 0.027 0.000 0.862 135 T HN 0.252 nan 8.240 nan 0.000 0.446 136 D N 0.531 120.968 120.400 0.061 0.000 2.194 136 D HA 0.100 4.740 4.640 -0.000 0.000 0.204 136 D C 2.101 178.349 176.300 -0.086 0.000 0.964 136 D CA 0.461 54.473 54.000 0.020 0.000 0.846 136 D CB -0.216 40.664 40.800 0.133 0.000 0.962 136 D HN 0.375 nan 8.370 nan 0.000 0.490 137 I N 1.212 121.830 120.570 0.079 0.000 2.226 137 I HA -0.275 3.894 4.170 -0.000 0.000 0.245 137 I C 2.411 178.545 176.117 0.029 0.000 1.100 137 I CA 0.938 62.302 61.300 0.108 0.000 1.374 137 I CB -0.117 37.985 38.000 0.171 0.000 1.057 137 I HN -0.081 nan 8.210 nan 0.000 0.413 138 Q N 0.635 120.444 119.800 0.015 0.000 2.050 138 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 138 Q C 2.334 178.309 176.000 -0.042 0.000 0.980 138 Q CA 1.718 57.518 55.803 -0.005 0.000 0.840 138 Q CB -0.529 28.207 28.738 -0.003 0.000 0.898 138 Q HN 0.555 nan 8.270 nan 0.000 0.424 139 I N 0.458 120.982 120.570 -0.076 0.000 2.118 139 I HA -0.319 3.850 4.170 -0.000 0.000 0.241 139 I C 2.440 178.419 176.117 -0.230 0.000 1.070 139 I CA 1.432 62.639 61.300 -0.155 0.000 1.327 139 I CB -0.478 37.405 38.000 -0.195 0.000 1.034 139 I HN 0.320 nan 8.210 nan 0.000 0.405 140 H N 0.310 119.228 119.070 -0.252 0.000 2.423 140 H HA -0.049 4.507 4.556 -0.000 0.000 0.297 140 H C 2.334 177.599 175.328 -0.104 0.000 1.075 140 H CA 1.404 57.315 56.048 -0.229 0.000 1.342 140 H CB -0.011 29.496 29.762 -0.426 0.000 1.395 140 H HN 0.391 nan 8.280 nan 0.000 0.530 141 A N 1.518 124.350 122.820 0.021 0.000 1.933 141 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 141 A C 2.335 179.913 177.584 -0.009 0.000 1.175 141 A CA 1.292 53.341 52.037 0.019 0.000 0.628 141 A CB -0.228 18.786 19.000 0.022 0.000 0.814 141 A HN 0.305 nan 8.150 nan 0.000 0.444 142 K N -0.994 119.384 120.400 -0.036 0.000 2.057 142 K HA -0.183 4.136 4.320 -0.000 0.000 0.206 142 K C 2.334 178.904 176.600 -0.050 0.000 1.050 142 K CA 1.519 57.780 56.287 -0.043 0.000 0.935 142 K CB -0.113 32.354 32.500 -0.056 0.000 0.715 142 K HN 0.453 nan 8.250 nan 0.000 0.439 143 Q N 0.825 120.579 119.800 -0.076 0.000 2.124 143 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 143 Q C 1.723 177.706 176.000 -0.028 0.000 0.977 143 Q CA 1.881 57.641 55.803 -0.071 0.000 0.850 143 Q CB -0.351 28.311 28.738 -0.126 0.000 0.901 143 Q HN 0.172 nan 8.270 nan 0.000 0.429 144 T N 0.194 114.744 114.554 -0.007 0.000 2.777 144 T HA -0.174 4.175 4.350 -0.000 0.000 0.266 144 T C 1.507 176.208 174.700 0.003 0.000 1.040 144 T CA 1.391 63.498 62.100 0.012 0.000 1.141 144 T CB -0.241 68.645 68.868 0.031 0.000 0.868 144 T HN 0.312 nan 8.240 nan 0.000 0.444 145 Q N 1.514 121.312 119.800 -0.005 0.000 2.096 145 Q HA -0.086 4.253 4.340 -0.000 0.000 0.204 145 Q C 2.254 178.247 176.000 -0.012 0.000 0.982 145 Q CA 1.729 57.527 55.803 -0.008 0.000 0.850 145 Q CB -0.293 28.438 28.738 -0.011 0.000 0.901 145 Q HN 0.513 nan 8.270 nan 0.000 0.422 146 R N -0.872 119.618 120.500 -0.018 0.000 2.080 146 R HA -0.131 4.209 4.340 -0.000 0.000 0.236 146 R C 2.049 178.339 176.300 -0.016 0.000 1.137 146 R CA 1.883 57.971 56.100 -0.020 0.000 0.943 146 R CB -0.563 29.722 30.300 -0.026 0.000 0.846 146 R HN 0.230 nan 8.270 nan 0.000 0.431 147 V N 0.664 120.570 119.914 -0.013 0.000 2.324 147 V HA -0.277 3.843 4.120 -0.000 0.000 0.250 147 V C 2.474 178.560 176.094 -0.012 0.000 1.060 147 V CA 2.166 64.460 62.300 -0.011 0.000 1.042 147 V CB -0.706 31.117 31.823 -0.000 0.000 0.650 147 V HN 0.527 nan 8.190 nan 0.000 0.450 148 S N -0.402 115.294 115.700 -0.006 0.000 2.356 148 S HA -0.244 4.226 4.470 -0.000 0.000 0.223 148 S C 1.782 176.374 174.600 -0.014 0.000 1.032 148 S CA 1.890 60.086 58.200 -0.005 0.000 1.005 148 S CB -0.461 62.739 63.200 0.001 0.000 0.867 148 S HN 0.661 nan 8.310 nan 0.000 0.449 149 D N 0.956 121.346 120.400 -0.015 0.000 2.117 149 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 149 D C 2.240 178.525 176.300 -0.025 0.000 0.987 149 D CA 1.085 55.074 54.000 -0.018 0.000 0.829 149 D CB -0.491 40.299 40.800 -0.017 0.000 0.961 149 D HN 0.567 nan 8.370 nan 0.000 0.460 150 Q N -0.302 119.481 119.800 -0.028 0.000 2.084 150 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 150 Q C 2.215 178.176 176.000 -0.065 0.000 0.978 150 Q CA 0.627 56.406 55.803 -0.040 0.000 0.844 150 Q CB -0.120 28.596 28.738 -0.036 0.000 0.898 150 Q HN 0.195 nan 8.270 nan 0.000 0.426 151 L N 1.232 122.417 121.223 -0.062 0.000 2.017 151 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 151 L C 1.598 178.429 176.870 -0.065 0.000 1.073 151 L CA 1.765 56.556 54.840 -0.082 0.000 0.745 151 L CB -0.574 41.450 42.059 -0.059 0.000 0.894 151 L HN 0.136 nan 8.230 nan 0.000 0.432 152 N N -0.255 118.421 118.700 -0.040 0.000 2.120 152 N HA -0.214 4.525 4.740 -0.000 0.000 0.188 152 N C 1.874 177.370 175.510 -0.023 0.000 1.024 152 N CA 1.631 54.666 53.050 -0.025 0.000 0.852 152 N CB -0.315 38.160 38.487 -0.019 0.000 1.003 152 N HN 0.558 nan 8.380 nan 0.000 0.424 153 Q N 0.280 120.062 119.800 -0.030 0.000 2.124 153 Q HA 0.031 4.371 4.340 -0.000 0.000 0.202 153 Q C 2.077 178.064 176.000 -0.023 0.000 0.977 153 Q CA 0.861 56.649 55.803 -0.025 0.000 0.850 153 Q CB 0.004 28.729 28.738 -0.023 0.000 0.901 153 Q HN 0.411 nan 8.270 nan 0.000 0.429 154 I N -0.012 120.528 120.570 -0.050 0.000 2.286 154 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 154 I C 1.969 178.121 176.117 0.058 0.000 1.104 154 I CA 0.872 62.143 61.300 -0.049 0.000 1.397 154 I CB -0.123 37.699 38.000 -0.296 0.000 1.072 154 I HN 0.230 nan 8.210 nan 0.000 0.417 155 L N 0.489 121.720 121.223 0.013 0.000 2.093 155 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 155 L C 2.836 179.755 176.870 0.082 0.000 1.085 155 L CA 1.242 56.120 54.840 0.063 0.000 0.755 155 L CB -0.634 41.451 42.059 0.044 0.000 0.904 155 L HN 0.235 nan 8.230 nan 0.000 0.435 156 A N 0.141 122.982 122.820 0.035 0.000 1.873 156 A HA -0.243 4.077 4.320 -0.000 0.000 0.215 156 A C 2.383 179.962 177.584 -0.007 0.000 1.186 156 A CA 1.805 53.845 52.037 0.005 0.000 0.616 156 A CB -0.464 18.527 19.000 -0.015 0.000 0.823 156 A HN 0.299 nan 8.150 nan 0.000 0.442 157 K N -1.066 119.322 120.400 -0.020 0.000 2.059 157 K HA -0.256 4.064 4.320 -0.000 0.000 0.212 157 K C 1.830 178.349 176.600 -0.136 0.000 1.050 157 K CA 1.949 58.178 56.287 -0.096 0.000 0.927 157 K CB -0.341 32.074 32.500 -0.143 0.000 0.714 157 K HN 0.692 nan 8.250 nan 0.000 0.447 158 H N -1.083 118.003 119.070 0.027 0.000 2.544 158 H HA 0.001 4.556 4.556 -0.001 0.000 0.269 158 H C 1.962 177.301 175.328 0.018 0.000 0.970 158 H CA 1.594 57.665 56.048 0.037 0.000 1.219 158 H CB 0.485 30.286 29.762 0.066 0.000 1.421 158 H HN 0.506 nan 8.280 nan 0.000 0.555 159 T N -3.717 110.902 114.554 0.108 0.000 3.040 159 T HA 0.235 4.584 4.350 -0.000 0.000 0.252 159 T C 1.853 176.532 174.700 -0.034 0.000 1.064 159 T CA 0.901 63.028 62.100 0.045 0.000 1.110 159 T CB 0.459 69.353 68.868 0.042 0.000 0.921 159 T HN 0.401 nan 8.240 nan 0.000 0.480 160 G N 1.552 110.326 108.800 -0.043 0.000 2.217 160 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.246 160 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.246 160 G C 0.163 175.006 174.900 -0.094 0.000 0.990 160 G CA -0.021 45.039 45.100 -0.066 0.000 0.627 160 G HN 0.605 nan 8.290 nan 0.000 0.522 161 K N 1.539 121.858 120.400 -0.134 0.000 2.319 161 K HA 0.258 4.578 4.320 -0.000 0.000 0.265 161 K C 0.074 176.622 176.600 -0.087 0.000 1.000 161 K CA -0.317 55.876 56.287 -0.157 0.000 0.943 161 K CB 0.450 32.797 32.500 -0.255 0.000 0.950 161 K HN 0.265 nan 8.250 nan 0.000 0.485 162 D N 1.696 122.050 120.400 -0.076 0.000 2.399 162 D HA -0.002 4.637 4.640 -0.000 0.000 0.241 162 D C 1.712 177.989 176.300 -0.038 0.000 1.133 162 D CA 0.038 54.008 54.000 -0.049 0.000 0.890 162 D CB 0.749 41.523 40.800 -0.043 0.000 1.201 162 D HN 0.363 nan 8.370 nan 0.000 0.432 163 I N 1.352 121.904 120.570 -0.029 0.000 2.194 163 I HA -0.341 3.829 4.170 -0.000 0.000 0.246 163 I C 1.835 177.940 176.117 -0.020 0.000 1.093 163 I CA 1.466 62.753 61.300 -0.021 0.000 1.355 163 I CB -0.072 37.916 38.000 -0.020 0.000 1.046 163 I HN 0.339 nan 8.210 nan 0.000 0.413 164 E N 0.209 120.396 120.200 -0.022 0.000 2.153 164 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 164 E C 2.064 178.649 176.600 -0.024 0.000 0.988 164 E CA 0.854 57.242 56.400 -0.021 0.000 0.811 164 E CB -0.215 29.473 29.700 -0.020 0.000 0.746 164 E HN 0.306 nan 8.360 nan 0.000 0.466 165 R N 0.665 121.149 120.500 -0.027 0.000 2.066 165 R HA -0.055 4.285 4.340 -0.000 0.000 0.232 165 R C 1.909 178.200 176.300 -0.015 0.000 1.131 165 R CA 1.168 57.252 56.100 -0.028 0.000 0.955 165 R CB -0.769 29.504 30.300 -0.046 0.000 0.851 165 R HN 0.086 nan 8.270 nan 0.000 0.432 166 V N 1.363 121.278 119.914 0.001 0.000 2.332 166 V HA -0.231 3.888 4.120 -0.000 0.000 0.248 166 V C 2.382 178.464 176.094 -0.019 0.000 1.055 166 V CA 2.319 64.637 62.300 0.031 0.000 1.038 166 V CB -0.623 31.224 31.823 0.040 0.000 0.651 166 V HN 0.537 nan 8.190 nan 0.000 0.450 167 E N 0.235 120.421 120.200 -0.023 0.000 2.110 167 E HA -0.294 4.055 4.350 -0.000 0.000 0.193 167 E C 2.326 178.902 176.600 -0.041 0.000 0.988 167 E CA 1.607 57.990 56.400 -0.028 0.000 0.804 167 E CB -0.096 29.592 29.700 -0.021 0.000 0.745 167 E HN 0.601 nan 8.360 nan 0.000 0.458 168 K N 0.191 120.563 120.400 -0.047 0.000 2.097 168 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 168 K C 1.345 177.881 176.600 -0.108 0.000 1.050 168 K CA 1.723 57.976 56.287 -0.057 0.000 0.938 168 K CB 0.100 32.574 32.500 -0.044 0.000 0.718 168 K HN 0.060 nan 8.250 nan 0.000 0.442 169 D N 0.064 120.358 120.400 -0.178 0.000 2.194 169 D HA -0.087 4.553 4.640 -0.000 0.000 0.204 169 D C 1.655 177.745 176.300 -0.349 0.000 0.964 169 D CA 1.592 55.339 54.000 -0.421 0.000 0.846 169 D CB 0.004 40.433 40.800 -0.618 0.000 0.962 169 D HN 0.446 nan 8.370 nan 0.000 0.490 170 T N -1.850 112.603 114.554 -0.169 0.000 3.129 170 T HA -0.011 4.339 4.350 -0.000 0.000 0.251 170 T C 1.417 176.111 174.700 -0.009 0.000 1.117 170 T CA -0.008 62.051 62.100 -0.069 0.000 1.034 170 T CB -0.079 68.765 68.868 -0.040 0.000 0.968 170 T HN 0.039 nan 8.240 nan 0.000 0.526 171 N N 1.343 120.025 118.700 -0.030 0.000 2.149 171 N HA -0.112 4.628 4.740 -0.000 0.000 0.188 171 N C 0.552 176.068 175.510 0.010 0.000 1.019 171 N CA 0.792 53.837 53.050 -0.008 0.000 0.857 171 N CB 0.168 38.646 38.487 -0.015 0.000 0.997 171 N HN 0.477 nan 8.380 nan 0.000 0.426 172 R N 0.253 120.768 120.500 0.025 0.000 2.867 172 R HA 0.206 4.546 4.340 -0.000 0.000 0.268 172 R C -1.275 175.080 176.300 0.091 0.000 1.014 172 R CA -0.838 55.290 56.100 0.047 0.000 0.946 172 R CB 0.952 31.285 30.300 0.054 0.000 1.208 172 R HN 0.046 nan 8.270 nan 0.000 0.477 173 D N 1.485 121.937 120.400 0.087 0.000 2.586 173 D HA -0.120 4.519 4.640 -0.000 0.000 0.234 173 D C -0.883 175.487 176.300 0.117 0.000 1.132 173 D CA 1.238 55.283 54.000 0.075 0.000 0.860 173 D CB 0.155 40.988 40.800 0.056 0.000 1.159 173 D HN 0.265 nan 8.370 nan 0.000 0.490 174 Y N 3.708 123.911 120.300 -0.162 0.000 2.488 174 Y HA 0.299 4.848 4.550 -0.001 0.000 0.330 174 Y C -1.260 174.515 175.900 -0.208 0.000 1.013 174 Y CA -1.118 56.914 58.100 -0.114 0.000 1.304 174 Y CB -0.016 38.364 38.460 -0.133 0.000 1.098 174 Y HN 0.167 nan 8.280 nan 0.000 0.498 175 F N 5.644 125.425 119.950 -0.281 0.000 2.412 175 F HA 0.479 5.005 4.527 -0.001 0.000 0.348 175 F C -0.545 174.971 175.800 -0.472 0.000 1.102 175 F CA -0.294 57.536 58.000 -0.283 0.000 1.196 175 F CB 0.735 39.638 39.000 -0.161 0.000 1.144 175 F HN 0.222 nan 8.300 nan 0.000 0.541 176 L N 2.195 123.312 121.223 -0.176 0.000 2.365 176 L HA 0.462 4.802 4.340 -0.000 0.000 0.273 176 L C 0.275 177.107 176.870 -0.064 0.000 1.000 176 L CA -0.732 53.991 54.840 -0.194 0.000 0.819 176 L CB 1.997 43.929 42.059 -0.212 0.000 1.284 176 L HN 0.702 nan 8.230 nan 0.000 0.418 177 T N -0.777 113.744 114.554 -0.056 0.000 2.766 177 T HA 0.229 4.579 4.350 -0.000 0.000 0.295 177 T C -1.907 172.771 174.700 -0.035 0.000 1.024 177 T CA -1.267 60.813 62.100 -0.033 0.000 1.018 177 T CB 0.679 69.527 68.868 -0.033 0.000 1.002 177 T HN 0.377 nan 8.240 nan 0.000 0.532 178 P HA -0.079 nan 4.420 nan 0.000 0.216 178 P C 1.322 178.602 177.300 -0.032 0.000 1.153 178 P CA 1.115 64.188 63.100 -0.045 0.000 0.858 178 P CB 0.010 31.671 31.700 -0.065 0.000 0.789 179 E N -0.266 119.918 120.200 -0.027 0.000 2.110 179 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 179 E C 1.907 178.513 176.600 0.011 0.000 0.988 179 E CA 1.188 57.582 56.400 -0.010 0.000 0.804 179 E CB -0.715 28.979 29.700 -0.009 0.000 0.745 179 E HN 0.435 nan 8.360 nan 0.000 0.458 180 E N 0.078 120.283 120.200 0.008 0.000 2.152 180 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 180 E C 1.962 178.608 176.600 0.076 0.000 0.983 180 E CA 0.761 57.184 56.400 0.038 0.000 0.818 180 E CB -0.070 29.627 29.700 -0.004 0.000 0.758 180 E HN 0.270 nan 8.360 nan 0.000 0.467 181 A N 0.882 123.720 122.820 0.030 0.000 1.930 181 A HA -0.110 4.209 4.320 -0.000 0.000 0.217 181 A C 2.457 180.087 177.584 0.075 0.000 1.175 181 A CA 0.884 52.950 52.037 0.047 0.000 0.627 181 A CB -0.509 18.484 19.000 -0.012 0.000 0.815 181 A HN 0.101 nan 8.150 nan 0.000 0.443 182 V N 0.254 120.189 119.914 0.035 0.000 2.295 182 V HA -0.261 3.858 4.120 -0.000 0.000 0.246 182 V C 2.618 178.743 176.094 0.051 0.000 1.049 182 V CA 2.474 64.789 62.300 0.025 0.000 1.024 182 V CB -0.701 31.125 31.823 0.005 0.000 0.648 182 V HN 0.813 nan 8.190 nan 0.000 0.447 183 E N -0.401 119.838 120.200 0.066 0.000 2.153 183 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 183 E C 2.026 178.683 176.600 0.095 0.000 0.988 183 E CA 1.654 58.095 56.400 0.069 0.000 0.811 183 E CB -0.473 29.270 29.700 0.072 0.000 0.746 183 E HN 0.681 nan 8.360 nan 0.000 0.466 184 Y N -0.510 119.806 120.300 0.028 0.000 2.373 184 Y HA 0.077 4.627 4.550 -0.000 0.000 0.293 184 Y C 1.574 177.490 175.900 0.027 0.000 1.129 184 Y CA 1.796 59.923 58.100 0.045 0.000 1.226 184 Y CB 0.340 38.846 38.460 0.077 0.000 1.000 184 Y HN 0.220 nan 8.280 nan 0.000 0.549 185 G N -0.822 108.055 108.800 0.129 0.000 2.163 185 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.213 185 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.213 185 G C 0.922 175.890 174.900 0.112 0.000 0.991 185 G CA 0.325 45.466 45.100 0.068 0.000 0.653 185 G HN 0.394 nan 8.290 nan 0.000 0.518 186 L N 0.165 121.489 121.223 0.167 0.000 2.072 186 L HA 0.288 4.627 4.340 -0.000 0.000 0.205 186 L C 1.847 178.724 176.870 0.013 0.000 1.079 186 L CA 1.797 56.699 54.840 0.102 0.000 0.752 186 L CB -0.225 41.881 42.059 0.079 0.000 0.906 186 L HN 0.637 nan 8.230 nan 0.000 0.436 187 I N -5.868 114.694 120.570 -0.013 0.000 3.206 187 I HA 0.318 4.488 4.170 -0.000 0.000 0.313 187 I C -0.107 175.957 176.117 -0.088 0.000 1.103 187 I CA -0.816 60.431 61.300 -0.090 0.000 0.985 187 I CB 1.584 39.511 38.000 -0.121 0.000 1.240 187 I HN -0.185 nan 8.210 nan 0.000 0.464 188 D N 0.811 121.112 120.400 -0.164 0.000 2.379 188 D HA 0.102 4.742 4.640 -0.000 0.000 0.218 188 D C 0.397 176.662 176.300 -0.058 0.000 1.006 188 D CA 0.973 54.909 54.000 -0.106 0.000 0.893 188 D CB 0.781 41.500 40.800 -0.135 0.000 1.019 188 D HN 0.716 nan 8.370 nan 0.000 0.503 189 S N -0.391 115.259 115.700 -0.082 0.000 2.611 189 S HA 0.533 5.003 4.470 -0.000 0.000 0.268 189 S C -1.261 173.259 174.600 -0.135 0.000 1.156 189 S CA -0.936 57.248 58.200 -0.026 0.000 0.817 189 S CB 1.361 64.618 63.200 0.095 0.000 1.122 189 S HN -0.001 nan 8.310 nan 0.000 0.466 190 I N 1.454 121.957 120.570 -0.113 0.000 2.404 190 I HA 0.486 4.656 4.170 -0.000 0.000 0.293 190 I C -1.253 174.838 176.117 -0.044 0.000 0.992 190 I CA -0.654 60.554 61.300 -0.154 0.000 1.149 190 I CB 1.235 39.195 38.000 -0.067 0.000 1.315 190 I HN 0.470 nan 8.210 nan 0.000 0.446 191 F N 5.314 125.250 119.950 -0.024 0.000 2.405 191 F HA 0.340 4.867 4.527 -0.000 0.000 0.355 191 F C 1.066 176.837 175.800 -0.048 0.000 1.121 191 F CA -1.022 56.944 58.000 -0.056 0.000 1.112 191 F CB 1.055 39.996 39.000 -0.099 0.000 1.126 191 F HN 0.426 nan 8.300 nan 0.000 0.481 192 K N 2.456 122.945 120.400 0.149 0.000 1.980 192 K HA -0.060 4.259 4.320 -0.000 0.000 0.208 192 K C -0.043 176.597 176.600 0.065 0.000 1.043 192 K CA 1.667 57.997 56.287 0.072 0.000 0.938 192 K CB 0.030 32.554 32.500 0.040 0.000 0.724 192 K HN 0.651 nan 8.250 nan 0.000 0.438 193 E N -0.554 119.665 120.200 0.031 0.000 2.316 193 E HA 0.350 4.700 4.350 -0.000 0.000 0.258 193 E C -1.005 175.536 176.600 -0.098 0.000 0.952 193 E CA -1.012 55.381 56.400 -0.011 0.000 0.818 193 E CB 0.989 30.677 29.700 -0.020 0.000 1.260 193 E HN 0.116 nan 8.360 nan 0.000 0.416 194 R N 2.111 122.533 120.500 -0.128 0.000 2.502 194 R HA 0.086 4.425 4.340 -0.000 0.000 0.292 194 R C -1.756 174.361 176.300 -0.306 0.000 0.998 194 R CA -0.896 55.051 56.100 -0.254 0.000 1.056 194 R CB 0.012 30.220 30.300 -0.154 0.000 0.939 194 R HN 0.404 nan 8.270 nan 0.000 0.411 195 P HA 0.000 nan 4.420 nan 0.000 0.216 195 P CA 0.000 62.865 63.100 -0.391 0.000 0.800 195 P CB 0.000 31.344 31.700 -0.593 0.000 0.726